Patent Publication Number: US-2004049352-A1

Title: Designing modulators for glycosyltransferases

Description:
FIELD OF THE INVENTION  
       [0001] The invention relates to structures and models of glycosyltransferases and ligand binding domains of glycosyltransferases, and complexes of the glycosyltransferases and ligand binding domains with ligands. The structural coordinates that define the structures and models enable the determination of homologues, the structures of polypeptides with unknown structure, and the identification of modulators of the glycosyltransferases. The invention also relates to structures and models of nucleotide-sugar donors and acceptors for the glycosyltransferases, and the design of modulators for the glycosyltransferases based on the properties of these structures and models.  
       BACKGROUND OF THE INVENTION  
       [0002] Glycosyltransferases (GTs, a general nomenclature for glycosyltransferases is EC 2.4.x.y) comprise a group of enzymes that are involved in the biosynthesis of complex oligosaccharides (1-4). The result of the reaction catalyzed by these enzymes is the formation of a new glycosidic linkage and it appears that there is at least one distinct glycosyltransferase for every type of glycosidic linkage. Glycosylation proceeds in a stepwise manner and, therefore, the expression and specificity of the enzymes represent key regulatory factors in defining the repertoire of biosynthesized oligosaccharides. During oligosaccharide processing, oligosaccharides are converted into hybrid and complex oligosaccharides by addition of N-acetylglucosaminyl residues (GlcNAc, 2-acetamido-2-deoxy-α-D-glucopyranosyl). These modifications in the oligosaccharide chains of N- and O-linked glycoproteins accompany many physiological and pathological cell processes (5). The transfer of GlcNAc is catalyzed by N-acetylglucosaminyltransferases (GlcNAc-Ts or GnTs). In such a transfer, the donor of the GlcNAc residue is UDP-GlcNAc [uridine 5′-(2-acetamido-2-deoxy-α-D-glucopyranosyl pyrophosphate)] while the acceptor is one of the hydroxyl groups located at a particular position of a variety of oligosaccharides. N-acetylglucosaminyltransferases show a decisive specificity for the oligosaccharide-acceptor and they generally require the presence of a metal cofactor (6). There are at least eight different GlcNAc-Ts involved in the biosynthesis of complex and hybrid N-glycans (GlcNAc-T I-GlcNAc-T VIII), five in the biosynthesis of O-glycans (Core 2 - Core 4 GnTs, Core 1 and Core 2 elongation GnTs), and two in the biosynthesis of antigen determinants (blood group i and blood group I) (1, 2,4,7). Though some of these GlcNAc-Ts have already been cloned, the origin of their specificity remains unknown due to the lack of experimental structures of GlcNAc-Ts or any other mammalian glycosyltransferase.  
       [0003] In spite of their large abundance in nature, crystal structures of glycosyltransferases are rare. Until recently, the only structure of glycosyltransferase available was that of a DNA-modifying β-glucosyltransferase from bacteriophage T4 and its complex with UDP-Glc (8). However, that enzyme is somewhat different from other glycosyltransferases since the acceptor involved in the reaction with this enzyme is not a carbohydrate. Indeed, this enzyme catalyses the transfer of a glucose moiety from UDP-glucose to hydroxymethylated cytosines of DNA. The DNA-modifying β-glucosyltransferase from bacteriophage T4 presents no sequence homology to any other glycosyltransferase (9) though the structure of this enzyme has been used as a template to predict the structure of other glycosyltransferases (10). Recently, a decisive breakthrough in this field has been achieved with the resolution of the X-ray structures of two bacterial glycosyltransferases in their native and nucleotide-complexed forms, the SpsA (11), for which the substrate specificity is undefined, and the β1,4-galactosyltransferase T1 (12).  
       [0004] The reaction catalyzed by GlcNAc-Ts can be regarded as a nucleophilic displacement of the UDP (uridine 5′-pyrophosphate) functional group at the anomeric carbon C 1  of the GlcNAc (2-acetamido-2-deoxy-α-D-glucopyranose) residue of UDP-GlcNAc by a hydroxyl group of a specific oligosaccharide-acceptor (FIG. 36). The enzymatic reaction of all known GlcNAc-Ts, except the α-1,4-GlcNAc-T (13), leads to an inversion of the anomeric configuration. There is a clear resemblance between the enzymatic action of glycosyltransferases and the enzymatic action of glycoside hydrolases, mechanisms of which have largely been characterized in detail (14-21). Many aspects of the functions and catalytic mechanisms of N-acetylglucosaminyltransferases are, however, still unknown since only few mechanistic studies on N-acetylglucosaminyltransferases have been reported to date (6,22). In the absence of experimental data, high-level ab initio calculations can be used to gain some insight into many characteristics of the enzymatic reaction catalyzed by N-acetylglucosaminyltransferases. They can provide the description on an atomic level of the discrete intermediates and transition states found along the enzyme-catalyzed reaction pathway.  
       SUMMARY OF THE INVENTION  
       [0005] The applicants have produced high-level ab initio quantum chemical results on a model of the GlcNAc transfer reaction catalyzed by N-acetylglucosaminyltransferases and, based on the results additionally developed homology models for glycosyltransferases and ligand binding domains thereof, and complexes of the enzymes or ligand binding domains with ligands including sugar nucleotide donors and acceptors. In particular, applicants have produced models and structures for GnT1, GnTV, core 2L, core 2b/M, and core 3, ligand binding domains thereof, and complexes of the enzymes, for example with UDP, UDP-GlcNAc and acceptors. Models and structures have also been produced for transition states of GnT1 and core 2L.  
       [0006] Therefore, the invention provides a model or secondary, tertiary, and/or quantemary structure of a ligand binding domain of a glycosyltransferase. Binding domains are of significant utility in drug discovery. The association of natural ligands and substrates with the ligand binding domains of glycosyltransferases is the basis of biological mechanisms. The associations may occur with all or any parts of a ligand binding domain. An understanding of these associations is the basis for the design and optimization of drugs having more favorable associations with their target enzyme and thus provide improved biological effects. Therefore, information about the shape and structure of glycosyltransferases and their ligand-binding domains is invaluable in designing potential modulators of glycosyltransferases for use in treating diseases and conditions associated with or modulated by the glycosyltransferases.  
       [0007] Ligand binding domains include one or more of the binding domains for a disphosphate group or pyrophosphate of a sugar nucleotide donor, a nucleotide of a sugar nucleotide donor, a nitrogeneous heterocyclic base (preferably a pyrimidine base, more preferably uracil) of a sugar nucleotide donor, a sugar of the nucleotide of a sugar nucleotide donor, a selected sugar of a sugar nucleotide donor that is transferred to an acceptor, and/or an acceptor. The structure of a ligand binding domain may be defined by selected binding sites or atomic interactions in the domain.  
       [0008] In accordance with aspects of the invention, a ligand binding domain is defined by (a) one or more (preferably all) amino acid residues of a GnT1 shown in Table 10; (b) one or more (preferably all) amino acid residues of a GnTV shown in Table 11; (c) one or more (preferably all) amino acid residues of a core 2L/T1 shown in Table 12; and (d) one or more (preferably all) amino acid residues of a core 2b/2M/T2 shown in Table 13. The invention also relates to a model or secondary, tertiary, and/or quantemary structure of a ligand binding domain of a glycosyltransferase defined by the structural coordinates of one or more of the atomic contacts or atomic interactions as shown in Table 10, Table 11, Table 12, or Table 13. Each of the atomic interactions is defined in Table 10, 11, 12, or 13 by an atomic contact (more preferably a specific atom where indicated) on the sugar nucleotide donor or part thereof, and an atomic contact (more preferably a specific atom where indicated) on the glycosyltransferase.  
       [0009] The invention also provides a model of a ligand binding domain designed in accordance with a method of the invention.  
       [0010] The invention further provides a model or secondary, tertiary and/or quantemary structure of a glycosyltransferase or a transition state of a glycosyltransferase.  
       [0011] The invention contemplates a model or secondary, tertiary and/or quanternary structure of a glycosyltransferase or ligand binding domain in association with a ligand or substrate.  
       [0012] The structures and models of the invention provide information about die atomic contacts involved in the interaction between the enzyme and a known ligand which can be used to screen for unknown ligands. Therefore the present invention provides a method of screening for a ligand capable of binding a glycosyltransferase ligand binding domain, comprising the use of a secondary, tertiary or quantemary structure or a model of the invention. For example, the method may comprise the step of contacting a ligand binding domain with a test compound, and determining if the test compound binds to the ligand.  
       [0013] A structure or model of the invention may be used to design, evaluate, and identify ligands of glycosyltransferase other than ligands that associate with a glycosyltransferase. The ligands may be based on the shape and structure of a glycosyltransferase, or a ligand binding domain or atomic interactions, or atomic contacts thereof. Therefore, ligands, in particular modulators, may be derived from ligand binding domains or analogues or parts thereof.  
       [0014] The present invention also contemplates a ligand identified by a method of the invention. A ligand may be a competitive or non-competitive inhibitor of a glycosyltransferase. Preferably, the ligand is a modulator that is capable of modulating the activity of a glycosyltransferase enzyme. Thus, the methods of the invention permit the identification early in the drug development cycle of compounds that have advantageous properties.  
       [0015] In an embodiment, the present invention contemplates a method of identifying a modulator of a glycosyltransferase or a ligand binding domain or binding site thereof, comprising the step of using the structural coordinates of a glycosyltransferase or a ligand binding domain or binding site thereof, or a model of the invention to computationally evaluate a test compound for its ability to associate with the glycosyltransferase or ligand binding domain or binding site thereof. Use of the structural coordinates of a glycosyltransferase structure, ligand binding domain, or binding site thereof, of the invention to identify a ligand or modulator is also provided.  
       [0016] In another embodiment of the invention, a method is provided for identifying a potential modulator of a glycosyltransferase by determining binding interactions between a test compound and atomic contacts of a ligand binding domain of a glycosyltransferase defined in accordance with the invention comprising:  
       [0017] (a) generating the atomic contacts on a computer screen;  
       [0018] (b) generating test compounds with their spatial structure on the computer screen; and  
       [0019] (c) determining whether the compounds associate or interact with the atomic contacts defining the glycosyltransferase;  
       [0020] (d) identifying test compounds that are potential modulators by their ability to enter into a selected number of atomic contacts.  
       [0021] Another aspect of the invention provides methods for identifying a potential modulator of a glycosyltransferase function by docking a computer representation of a test compound with a computer representation of a structure of a glycosyltransferase or a ligand binding domain thereof that is defined as described herein. In an embodiment the method comprises the following steps:  
       [0022] (a) docking a computer representation of a compound from a computer data base with a computer representation of atomic interactions or atomic contacts of a ligand binding domain of a glycosyltransferase to obtain a complex;  
       [0023] (b) determining a conformation of the complex with a favourable geometric fit and favourable complementary interactions; and  
       [0024] (c) identifying test compounds that best fit the atomic interactions or contacts as potential modulators of the glycosyltransferase.  
       [0025] In another embodiment the method comprises the following steps:  
       [0026] (a) modifying a computer representation of a test compound complexed with a ligand binding domain of a glycosyltransferase by deleting or adding a chemical group or groups;  
       [0027] (b) determining a conformation of the complex with a favourable geometric fit and favourable complementary interactions; and  
       [0028] (c) identifying a test compound that best fits the ligand binding domain as a potential modulator of a glycosyltransferase.  
       [0029] In still another embodiment the method comprises the following steps:  
       [0030] (a) selecting a computer representation of a test compound complexed with atomic contacts or atomic interactions of a binding domain of a glycosyltransferase; and  
       [0031] (b) searching for molecules in a data base that are similar to the test compound using a searching computer program, or replacing portions of the test compound with similar chemical structures from a data base using a compound building computer program.  
       [0032] The ligands or compounds identified according to the methods of the invention preferably have structures such that they are able to enter into an association with a ligand binding domain. Selected ligands or compounds may be characterized by their suitability for binding to particular ligand binding domains. A ligand binding domain or binding site may be regarded as a type of negative template with which the compounds correlate as positives in the manner described herein and thus the compounds are unambiguously defined. Therefore, it is possible to describe the structure of a compound suitable as a modulator of a glycosyltransferase by accurately defining the atomic interactions to which the compound binds to a ligand binding domain and deriving the structure of the compound from the spacial structure of the target.  
       [0033] The invention contemplates a method for the design of ligands, in particular modulators, for glycosyltransferase based on the secondary, tertiary or quanternary structure of a sugar nucleotide donor (or part thereof) defined in relation to its spatial association with the three dimensional structure of the glycosyltransferase or a ligand binding domain thereof. Generally, a method is provided for designing potential inhibitors of a glycosyltransferase comprising the step of using the structural coordinates of a sugar nucleotide donor or part thereof, defined in relation to its spatial association with the secondary, tertiary or quantemary structure or model of a glycosyltransferase or a ligand binding domain thereof, to generate a compound for associating with the ligand binding domain of the glycosyltransferase. The following steps are employed in a particular method of the invention: (a) generating a computer representation of a sugar nucleotide donor, or part thereof, defined in relation to its spatial association with the three dimensional Structure of a glycosyltransferase or a ligand binding domain thereof, (b) searching for molecules in a data base that are similar to the defined sugar nucleotide donor, or part thereof, using a searching computer program, or replacing portions of the compound with similar chemical structures from a database using a compound building computer program.  
       [0034] Therefore, the invention further contemplates classes of ligands, in particular modulators, of a glycosyltransferase based on the secondary, tertiary or quantemary structure of a sugar nucleotide donor, or part thereof, defined in relation to the sugar nucleotide donor&#39;s spatial association with a three dimensional structure of a glycosyltransferase.  
       [0035] It will be appreciated that a ligand or modulator of a glycosyltransferase may be identified by generating an actual secondary or three-dimensional model of a ligand binding domain or binding site, synthesizing a compound, and examining the components to find whether the required interaction occurs.  
       [0036] Modulators which are capable of modulating the activity of glycosyltransferases have therapeutic and prophylactic potential. Therefore, the methods of the invention for identifying modulators may comprise one or more of the following additional steps:  
       [0037] (a) testing whether the ligand is a modulator of the activity of a glycosyltransferase, preferably testing the activity of the modulator in cellular assays and animal model assays;  
       [0038] (b) modifying the modulator;  
       [0039] (c) optionally rerunning steps (a) or (b); and  
       [0040] (d) preparing a pharmaceutical composition comprising the modulator.  
       [0041] Steps (a), (b) (c) and (d) may be carried out in any order, at different points in time, and they need not be sequential.  
       [0042] Still another aspect of the invention provides a method of conducting a drug discovery business comprising:  
       [0043] (a) providing one or more systems or methods for identifying modulators based on a model or structure of the present invention, preferably a method using a computer as described herein;  
       [0044] (b) conducting therapeutic profiling of modulators identified in step (a), or further analogs thereof, for efficacy and toxicity in animals; and  
       [0045] (c) formulating a pharmaceutical composition including one or more agents identified in step (b) as having an acceptable therapeutic profile.  
       [0046] In certain embodiments, the subject method may also include a step of establishing a distribution system for distributing the pharmaceutical composition for sale, and may optionally include establishing a sales group for marketing the pharmaceutical composition.  
       [0047] In yet another aspect of the invention, a method of conducting a target discovery business is provided comprising:  
       [0048] (a) providing one or more system or method for identifying modulators based on a model or structure of the present invention, preferably a method using a computer as described herein;  
       [0049] (b) optionally conducting therapeutic profiling of modulators identified in (a) for efficacy and toxicity in animals; and  
       [0050] (c) licensing to a third party the rights for further drug development and/or sales for agents identified in step (a), or analogs thereof.  
       [0051] There is also provided a pharmaceutical composition comprising a modulator, and a method of treating and/or preventing disease associated with a glycosyltransferase comprising the step of administering a modulator or pharmaceutical composition comprising a modulator to a patient.  
       [0052] In an aspect, the invention contemplates a method of treating a disease associated with a glycosyltransferase with inappropriate activity in a cellular organism, comprising:  
       [0053] (a) administering a modulator identified using the methods of the invention in an acceptable pharmaceutical preparation; and  
       [0054] (b) activating or inhibiting a glycosyltransferase to treat the disease.  
       [0055] The invention provides for the use of a modulator identified by the methods of the invention in the preparation of a medicament to treat a disease associated with a glycosyltransferase with inappropriate activity in a cellular organism. Use of the structural coordinates of a glycosyltransferase structure of the invention to manufacture a medicament is also provided.  
       [0056] Another aspect of the invention provides machine readable media encoded with data representing a model of the invention or the coordinates of a structure of a glycosyltransferase or ligand binding domain or binding site thereof as defined herein, or the three dimensional structure of a sugar nucleotide donor or part thereof defined in relation to its spatial association with a three dimensional structure of a glycosyltransferase as defined herein. The invention also provides computerized representations of a model of the invention or the secondary, tertiary or quanternary structures of the invention, including any electronic, magnetic, or electromagnetic storage forms of the data needed to define the structures such that the data will be computer readable for purposes of display and/or manipulation. The invention further provides a computer programmed with a homology model of a ligand binding domain of a glycosyltransferase. The invention still further contemplates the use of a homology model of the invention as input to a computer programmed for drug design and/or database searching and/or molecular graphic imaging in order to identify new ligands or modulators for glycosyltransferases.  
       [0057] These and other aspects of the present invention will become evident upon reference to the following detailed description and attached drawings. 
     
    
    
     BRIEF DESCRIPTION OF THE DRAWINGS  
     [0058] The invention will now be described in relation to the drawings in which:  
     [0059]FIG. 1. (a) Potential Energy Surface calculated at the HF/6-31G* level and corresponding to the mechanism involving only a catalytic base to assist the nucleophilic attack followed by the proton transfer to the base (3-A); (b) Geometrical representation of the different stationary points calculated at the DFT/B3LYP/6-31G* level. Numbers in italic represent relative energies (in kcal/mol) at DFT/B3LYP/6-31++G**//DFT/B3LYP/6-31G* level. R, TS, INT, and PC represent the reactants, transition states, intermediates, and products, respectively.  
     [0060]FIG. 2. (a) Potential Energy Surface calculated at the HF/6-31G* level and corresponding to the mechanism involving a pair of catalytic amino acids to assist the proton transfer to O1 and the nucleophilic attack. In this mechanism, the proton Ha is located at the acceptor (Scheme 3-B). (b) Geometrical representation of the different stationary points calculated at the DFT/B3LYP/6-31G* level. Numbers in italic represent relative energies (in kcal/mol) at DFT/B3LYP/6-31++G**//DFT/B3LYP/6-31G* level. R, TS, INT, and PC represent the reactants, transition states, intermediates, and products, respectively.  
     [0061]FIG. 3. (a) Potential Energy Surface calculated at the HF/6-31G* level and corresponding to the mechanism involving a pair of catalytic amino acids to assist the proton transfer to O1 and the nucleophilic attack. In this mechanism, the proton Ha is positioned at the base (Scheme 3-B). (b) Geometrical representation of the different stationary points calculated at the DFT/B3LYP/6-31G* level. Numbers in italic represent relative energies (in kcal/mol) at DFT/B3LYP/6-31++G**//DFT/B3LYP/6-31G* level. R, TS, INT, and PC represent the reactants, transition states, intermediates, and products, respectively.  
     [0062]FIG. 4. (a) Crystal structures of SpsA and GnT I. (b) Superimposition of SpsA and GnT I structures.  
     [0063]FIG. 5. Sequence alignment of GnTI and Core 2L Gn T. Relevant amino acid residues of the GnT I binding site are highlighted.  
     [0064]FIG. 6. Homology models of Core 2L (left), Core 2b/M GnT (middle), and GnTV (right) based on the structure of GnT I.  
     [0065]FIG. 7. Representation of the electrostatic potential surface of GnT I and the favored binding modes of UDP docked within the enzyme.  
     [0066]FIG. 8. Representation of UDP binding interactions in the experimental structures of GnTs.  
     [0067]FIG. 9. Representation of the four top scoring UDP-Core2L GnT complexes. Amino acids interacting with the uridine part as described herein are shown in tube.  
     [0068]FIG. 10. Representation of the predicted lowest energy docking mode of the acceptor heptasaccharide into GnT I-UDPGlcNAc complex model. (a) enlarged view of the GlcNAc binding site. (b) overall view of the Transition state-GnT I complex.  
     [0069]FIG. 11. Predicted binding mode of the transition state in the Core2L GnT model.  
     [0070]FIG. 12. Representation of the electrostatic potential surface of the Core2L GnT model and UDP in its prominent binding mode. GlcNAc acceptor (GalNAc-Gal) binding regions are outlined in green.  
     [0071]FIG. 13. GnT V model complexed with the transition state of UDP-GlcNAc and the acceptor oligosaccharide.  
     [0072]FIG. 14. Predicted binding mode of GD500 in the model of Core2L GnT.  
     [0073]FIG. 15. Predicted binding modes for a fragment of GD0541 (in yellow) and an analogue where the GD0541 fragment is attached to Tacrine (in white).  
     [0074]FIG. 16. (a) Structure of Tetrahydroaminoacaridine (Tacrine). (b) Structure of a potential GD0541 analogue having the so-called Tacrine molecule attached to a fragment of GD0541 through an etheric linkage.  
     [0075]FIG. 17: A view showing a superimposition of GT&#39;s. The Figure shows the superimposition of the main chain atoms of GnT I (red), Core 2L GnT (green), SpsA (magenta), α-1,3-Ga1T (cyan) and GnT V (black).  
     [0076]FIG. 18 a - d : The UDP recognition domain of a) Core 2L GnT; b) GalT; c) SpsA (Davies and co-workers); and d) GnT I (Rini and co-workers).  
     [0077]FIG. 18 e : Overlay of the trace of the UDP recognition domain of GnT I and SpsA. The binding conformation of UDP is shown in tubes.  
     [0078]FIG. 19A shows the formula of the heptasaccharide acceptor for GnTV, which provides the basis for a potential modulator based on the acceptor for GnT V. The reactive groups in the molecule can be substituted with the list of groups set out elsewhere in the application.  
     [0079]FIG. 19B shows the formula of (1,6)-linked N-acetylglucosylamine linked to the heptasaccharide acceptor for GnT V. This is the product after the reaction with the enzyme.  
     [0080]FIG. 20 represents the schematic view of the resulting homology model of GnT V (right). For comparison the scheme of the GnT I template (left) is also shown. The overall shape of the binding pocket of GnT V in the center of the enzyme resembles the binding pocket of GnT I and as a result the docking of UDPGlcNAc is assumed to be similar.  
     [0081]FIG. 21 shows UDPGlcNAc in the active site of GnT V.  
     [0082]FIG. 22 shows UDP in the active site of GnT V.  
     [0083]FIG. 23 illustrates the orientation of the ligand in the binding pocket of GnT V complexed with UDPGlcNAc (top view). The uridine part of the molecule is stabilized (localized at the bottom part of the pocket) with hydrogen bonds and stacking interactions.  
     [0084]FIG. 24 shows the amino acids involved in the interactions with the UDPGlcNAc ligand. There are two low energy conformations presented from the top-ranking clusters of UDPGlcNAc. The Figure also illustrates the flexibility around the diphosphate linkages.  
     [0085]FIG. 25 a  shows the active site residues of the GnT I-UDP complex.  
     [0086]FIG. 25 b  shows a superimposition of the Core 2L GnT model (green) and the GnT I structure (red). The active site residues of Core 2L GnT are shown in tubes. The core region contains many of the common alpha helix and beta strand elements, including the active site residues Asp99 (Core 2L)/Asp144(GnT I), His 131 (Core 2L)/His190 (GnT I), Ile133 (Core 2L)/Ile187(GnT I), Glu159 (Core 2L)/Asp213 (GnT I). It is clear that the active site architectures and the residues that constitute the active site of Core 2L GnT and GnT I are highly conserved.  
     [0087]FIG. 26 shows the computed low energy docking modes of UDP to Core 2L GnT. The lowest energy-binding mode is shown as a thick tube. In all the top ranking binding modes of UDP shown in this Figure, the uridine group assumes a similar binding conformation.  
     [0088]FIG. 27 shows the lowest energy-docking mode of UDP on the solvent-excluded surface of the Core 2L GnT. The potential residues that interact with the uridine ring are shown in blue colored surface. The ribose ring and pyrophosphate groups of UDP are covered by the loop structure of Core 2L GnT.  
     [0089]FIG. 28 shows a view of the lowest energy-binding mode of UDP-GlcNAc to the Core 2L GnT. The Core 2L GnT is shown in a solvent excluded surface representation and the UDP-GlcNAc is shown in tubes.  
     [0090]FIG. 29 shows a close-up view of the sugar binding pocket. The sugar group of the UDP-GlcNAc occupies a site that is close to the hydrophobic region.  
     [0091]FIG. 30 shows an overall view of GlcNAc binding to the transition state of Core 2L GnT showing the hydrophobic pocket.  
     [0092]FIG. 31 shows a view of GlcNAc binding to the transition state of Core 2L GnT showing the hydrophobic pocket.  
     [0093]FIG. 32 shows the binding of the pyrophosphate of UDP-GlcNAc to the loop structure of Core 2L GnT.  
     [0094]FIG. 33 shows a GnT I acceptor.  
     [0095]FIG. 34 is a schematic energetic representation (in kcal/mol) of the possible reaction pathways observed in the different PESs for the transfer of GlcNAc catalyzed by inverting N-acetylglucosaminyltransferases. Relative energies are calculated at DFT/B3LYP/6-31++G**//DFT/B3LYP/6-31 G* level.  
     [0096]FIG. 35 is a geometrical representation of the transition states TS1-TS11 calculated at the DFT/B3LYP/6-31G* level. Transition states are clustered by similarities in their C1-Oa and C1-O1 bond lengths. Average C1-Oa and C1-O1 distances, calculated for each group, are noted on the figure. (A) TS2, TS5 and TS8 structures exhibit short C1-Oa (1.4-1.6 Å) and long C1-O1 bond lengths (2.8-3.2 Å). TS11 has been omitted from the structure superimposition for clarity purpose. (B) TS3, TS4 and TS9 structures display long C1-Oa (2.4-2.7 Å) and short C1-O1 (1.5-2.1 Å) bond lengths. TS10 has been omitted from the structure superimposition for clarity. (C) TS1, TS6 and TS7 structures exhibit elongated C1-Oa (2.1-2.4 Å) and C1-O1 (2.5-2.7 Å) bond lengths.  
     [0097]FIG. 36 is a schematic representation of the N-acetylglucosaminyltransferases involved in the biosynthesis of N-glycans (GlcNAc-T I-VIII), O-glycans (Core 2-4 and Core 1-2 elongation GnTs) and antigen determinants (blood groups i and I).  
     [0098]FIG. 37 is a schematic representation of the structural model used to describe the GlcNAc transfer by inverting N-acetylglucosaminyltransferases.  
     [0099]FIG. 38 is a schematic representation of the two different types of mechanism investigated for the transfer of GlcNAc by inverting N-acetylglucosaminyltransferases. Mechanism A involves only a catalytic base while two catalytic amino acids are implicated in mechanism B. 
    
    
     DESCRIPTION OF THE TABLES  
     [0100] Table 1—Structural coordinates for GnT1.  
     [0101] Table 2—Structural coordinates for GnTV.  
     [0102] Table 3—Structural coordinates for core 2L or T1 (human).  
     [0103] Table 4—Structural coordinates for core 2L or T1(mouse)  
     [0104] Table 5—Structural coordinates for core 2L (bovine)  
     [0105] Table 6—Structural coordinates for core 2b/core M/core 2T2.  
     [0106] Table 7—Structural coordinates for core 2C (human)  
     [0107] Table 8—Structural coordinates for core 3.  
     [0108] Table 9—consensus polar and hydrophobic interactions in the UDP binding sites of GT-UDP complexes (the first columns are uracil atoms).  
     [0109] Table 10—Atomic interactions between a GnT1 and a nucleotide sugar donor.  
     [0110] Table 11—Atomic interactions between a GnTV and a nucleotide sugar donor.  
     [0111] Table 12—Atomic interactions between a core 2L or T1 and a nucleotide sugar donor.  
     [0112] Table 13—Atomic interactions between a core 2B and a nucleotide sugar donor.  
     [0113] Table 14—Structural coordinates for conformations of UDP in association with a GNTI/ground state.  
     [0114] Table 15—Structural coordinates for conformations of UDP in association with GnTV.  
     [0115] Table 16—Structural coordinates for conformations of UDP in association with core 2L.  
     [0116] Table 17—Structural coordinates for conformations of UDPGlcNAc in association with a GnT1 transition state.  
     [0117] Table 18—Structural coordinates for conformations of UDPGlcNAc in association with GnTV.  
     [0118] Table 19—Structural coordinates for conformations of UDPGlcNAc in association with a core 2L/transition state.  
     [0119] Table 20—Structural coordinates for conformations of an oligosaccharide acceptor in association with a GNT1.  
     [0120] Table 21—Structural coordinates for the loop structure for a GnT1.  
     [0121] Table 22—Structural coordinates for the loop structure for a Core 2L.  
     [0122] Table 23—Structural coordinates for the loop structure for a GnTV.  
     [0123] Table 24 is a list of N-acetylglucosylaminotransferases, and their sugar nucleotide donors and acceptors.  
     [0124] Table 25—Ab initio calculated Geometrical Parameters of the points observed on PESs described in FIGS.  1 - 3  at the HFG/6-31G* and DFT/B3YLYP/6-3G* levels.  
     [0125] Table 26—Comparison of the ab initio relative energies (kcal/mol) calculated by various methods for the points observed on PESs described on FIGS.  1 - 3 .  
     [0126] In Tables 2 through 9 inclusive, from the left, the second column identifies the atom number; the third identifies the atom type; the fourth identifies the amino acid type; the fifth identifies the residue number; the sixth identifies the x coordinates; the seventh identifies the y coordinates; and the eighth identifies the z coordinates.  
     DETAILED DESCRIPTION OF PREFERRED EMBODIMENTS  
     [0127] Definitions:  
     [0128] Unless otherwise indicated, all terms used herein have the same meaning as they would to one skilled in the art of the present invention. Practitioners are particularly directed to Current Protocols in Molecular Biology (Ansubel) for definitions and terms of the art. Abbreviations for amino acid residues are the standard 3-letter and/or 1-letter codes used in the art to refer to one of the 20 common L-amino acids.  
     [0129] The term “associate”, “association” or “associating” refers to a condition of proximity between a ligand, chemical entity, or compound, or portions or fragments thereof, and a glycosyltransferase, or portions or fragments thereof (e.g. ligand binding domain). The association may be non-covalent i.e. where the juxtaposition is energetically favored by for example, hydrogen-bonding, van der Waals, or electrostatic or hydrophobic interactions, or it may be covalent.  
     [0130] The term “glycosyltransferase” refers to an enzyme that catalyzes the transfer of a single monosaccharide unit from a donor to the hydroxyl group of an acceptor substrate. The acceptor can be either a free saccharide, glycoprotein, glycolipid, or polysaccharide. The donor can be a nucleotide-sugar, preferably UDP-GlcNAc. Glycosyltransferases show a precise specificity for both the sugar acceptor and donor and generally require the presence of a metal cofactor. Glycosyltransferases include but are not limited to eukaryotic glycosyltransferases involved in the biosynthesis of glycoproteins, glycolipids, glycosylphosphatidylinositols and other complex glycoconjugates, and prokaryotic glycosyltransferases involved in the synthesis of carbohydrate structures of bacteria and viruses, such as enzymes involved in LOS and lipopolysaccharide biosynthesis.  
     [0131] Glycosyltransferases are derivable from a variety of sources, including viruses, bacteria, fungi, plants, and animals. In a preferred embodiment the glycosyltransferases are derivable from an animal, preferably a mammal including but not limited to bovine, ovine, porcine, murine equine, most preferably a human. The enzyme may be from any source, whether natural, synthetic, semi-synthetic, or recombinant  
     [0132] Examples of glycosyltransferases are N-acetylglucosaminyltransferases, including N-acetylglucosaminyltransferases I through VIII (“GnT1” through “GnTVIII”) involved in the biosynthesis of complex and hybrid N-glycans; UDP-N-acetylglucosamine: N-acetyl galactosamine 1,6-N-acetylgucosaminyl transferases (core 2 GlcNAc transferases), Core 3 GlcNAc transferase, Core 4 GlcNAc transferase, and Core 1 and Core 2 elongation GnTs involved in the biosynthesis of 0-glycans, and the GnTs involved in the biosynthesis of antigen determinants (blood group i and blood group I) (Schachter, H.  Curr. Opin. Struct. Biol . 1991, 1, 755-765; Montreuil, J.; Vliegenthart, J. F. G.; Schachter, H.  Glycoproteiins ; Neuberger, A. and van Deenen, L. L. M., Ed.; Elsevier. Amsterdam, 1995; Vol. 29a; and Raju, T. S.; Stanley, P. J Biol. Chem . 1998, 273, 14090-14098). Table 24 provides examples of eukaryotic glycosyltransferases, and their sugar nucleotide donors, and acceptors.  
     [0133] A number of core 2 GlcNAc transferases have been identified and cloned: Core 2 GnT1 (Core 2 GnT, Core 2 GnT-L, Core 2L/T1); Core 2 GnT2 (Core 2/4 GnT, Core 2 GnT-M, Core 2b/T2/M); and Core 2 GnT3 (Core 2c/T3) (Bierhuizen, 1. and Fukuda, M. 1999, Proc. Natl. Acad, Sci. U.S.A. 89, 9326-9330; Schwientek, T. et al, 1999, J. Biol. Chem. 274, 4504-4512; Yeh, J. C. et al, 1999, J. Biol. Chem. 274, 3215-3221; and Schwientek et al, 2000, J. Biol. Chem. 275, 11106-11113). Acceptors for Core 2 GnT-M include oligosaccharides, glycoproteins, O-linked core 1-glycopeptides, and glycosphingolipids comprising the sequences Galβ1-3GalNAc, or Glcβ1-3GalNAc. Acceptors for Core 2 GnT3 include oligosaccharides, glycoproteins, O-linked core 1 and core 3-glycopeptides, and glycosphingolipids comprising the sequences Galβ1-3GalNAc, GlcNAc 1-3GalNAc, or Glc 1-3GalNAc.  
     [0134] In preferred embodiments of the invention, the glycosyltransferases are GnT1, GnTV, Core 2L/T1, Core 2b/T2/M, Core 2c/T3, and Core 3; and the invention provides preferred models and structures for these enzymes a methods of using the models and structures.  
     [0135] A glycosyltransferase or part thereof in the present invention may be a wild type enzyme, or part thereof, or a mutant, variant or homologue of such an enzyme.  
     [0136] The term “wild type” refers to a polypeptide having a primary amino acid sequence which is identical with the native enzyme (for example, the mammalian enzyme).  
     [0137] The term “mutant” refers to a polypeptide having a primary amino acid sequence which differs from the wild type sequence by one or more amino acid additions, substitutions or deletions. Preferably, the mutant has at least 90% sequence identity with the wild type sequence. Preferably, the mutant has 20 mutations or less over the whole wild-type sequence. More preferably the mutant has 10 mutations or less, most preferably 5 mutations or less over the whole wild-type sequence. A mutant may or may not be functional.  
     [0138] The term “variant” refers to a naturally occurring polypeptide which differs from a wild-type sequence. A variant may be found within the same species (i.e. if there is more than one isoform of the enzyme) or may be found within a different species. Preferably the variant has at least 90% sequence identity with the wild type sequence. Preferably, the variant has 20 mutations or less over the whole wild-type sequence. More preferably, the variant has 10 mutations or less, most preferably 5 mutations or less over the whole wild-type sequence.  
     [0139] The term “part” indicates that the polypeptide comprises a fraction of the wild-type amino acid sequence. It may comprise one or more large contiguous sections of sequence or a plurality of small sections. The “part” may comprise a ligand binding domain as described herein. The polypeptide may also comprise other elements of sequence, for example, it may be a fusion protein with another protein. Preferably the polypeptide comprises at least 50%, more preferably at least 65%, most preferably at least 80% of the wild-type sequence.  
     [0140] The term “homologue” means a polypeptide having a degree of homology with the wild-type amino acid sequence. The term “homology” can be equated with “identity”.  
     [0141] In the present context, a homologous sequence is taken to include an amino acid sequence which may be at least 75, 85 or 90% identical, preferably at least 95 or 98% identical to the wild-type sequence. Typically, the homologues will comprise the same sites (for example, ligand binding domains) as the subject amino acid sequence. Although homology can also be considered in terms of similarity (i.e. amino acid residues having similar chemical properties/functions), in the context of the present invention it is preferred to express homology in terms of sequence identity.  
     [0142] Homology comparisons can be conducted by eye, or more usually, with the aid of readily available sequence comparison programs. These commercially available computer programs can calculate % homology between two or more sequences (e.g. Wilbur, W. J. and Lipman, D. J. Proc. Natl. Acad. Sci. USA (1983), 80:726-730).  
     [0143] The term “function” refers to the ability of a modulator to enhance or inhibit the association between a glycosyltransferase and a ligand or substrate, or the activity of the glycosyltransferase.  
     [0144] “Ligand binding domain” refers to a region of a molecule or molecular complex that as a result of its shape, favourably associates with a ligand or a part thereof. For example, it may be a region of a glycosyltransferase that is responsible for binding a ligand, substrate, or known modulator. With reference to the models and structures of the invention, residues in a ligand binding domain may be defined by their spatial proximity to a ligand in the model or structure.  
     [0145] The term “ligand binding domain” includes homologues of a ligand binding domain or portions thereof. As used herein, the term “homologue” in reference to a ligand binding domain refers to a ligand binding domain or a portion thereof which may have deletions, insertions or substitutions of amino acid residues as long as the binding specificity of the molecule is retained. In this regard, deliberate amino acid substitutions may be made on the basis of similarity in polarity, charge, solubility, hydrophobicity, hydrophilicity, and/or the amphipathic nature of the residues as long as the binding specificity of the ligand binding domain is retained.  
     [0146] As used herein, the term “portion thereof” means the structural coordinates corresponding to a sufficient number of amino acid residues of a glycosyltransferase ligand binding domain (or homologues thereof) that are capable of associating or interacting with a ligand, substrate, modulator, or test compound that binds to the ligand binding domain. This term includes glycosyltransferase ligand binding domain amino acid residues having amino acid residues from about 4 Å to about 5 Å of a bound compound or fragment thereof. Thus, for example, the structural coordinates provided in the structure may contain a subset of the amino acid residues in the ligand binding domain which may be useful in the modeling and design of compounds that bind to the ligand binding domain.  
     [0147] A ligand binding domain may be defined by its association with a ligand. With reference to the structures and models of the invention, residues in the ligand binding domain may be defined by their spatial proximity to a ligand. For example, such may be defined by their proximity to a substrate or modulator.  
     [0148] “Ligand” refers to a compound or entity that associates with a ligand binding domain, including substrates or analogues or parts thereof. A ligand may be designed rationally using a model according to the invention. A ligand may be a modulator.  
     [0149] “Modulator” refers to a molecule which changes or alters the biological activity of a glycosyltransferase. A modulator may increase or decrease glycosyltransferase activity, or change its characteristics, or functional or immunological properties. It may be an inhibitor that decreases the biological or immunological activity of the protein. A modulator may include but is not limited to peptides, members of random peptide libraries and combinatorial chemistry-derived molecular libraries, phosphopeptides (including members of random or partially degenerate, directed phosphopeptide libraries), antibodies, carbohydrates, monosaccharides, oligosaccharides, polysaccharides, glycolipids, heterocyclic compounds, nucleosides or nucleotides or parts thereof, and small organic or inorganic molecules. A modulator may be an endogenous physiological compound or it may be a natural or synthetic compound. The term “modulator” also includes a chemically modified ligand or compound, and includes isomers and racemic forms.  
     [0150] The term “structural coordinates” as used herein refers to a set of values that define the position of one or more amino acid residues or molecules with reference to a system of axes. A data set of structural coordinates defines the three dimensional structure of a molecule or molecules. Structural coordinates can be slightly modified and still render nearly identical three dimensional structures. A measure of a unique set of structural coordinates is the root-mean-square deviation of the resulting structure. Structural coordinates that render three dimensional structures that deviate from one another by a root-mean-square deviation of less than 2 Å, preferably less than 0.5 Å, more preferably less than 0.3 Å, may be viewed by a person of ordinary skill in the art as identical.  
     [0151] Variations in structural coordinates may be generated because of mathematical manipulations of the structural coordinates of a glycosyltransferase described herein. For example, the structural coordinates of Tables 1-8 and 14-23 may be manipulated by crystallographic permutations of the structural coordinates, fractionalization of the structural coordinates, integer additions or subtractions to sets of the structural coordinates, inversion of the structural coordinates or any combination of the above.  
     [0152] Variations in structure due to mutations, additions, substitutions, and/or deletions of the amino acids, or other changes in any of the components that make up a structure of the invention may also account for modifications in structural coordinates. If such modifications are within an acceptable standard error as compared to the original structural coordinates, the resulting structure may be the same. Therefore, a ligand that bound to a ligand binding domain of a glycosyltransferase would also be expected to bind to another ligand binding domain whose structural coordinates defined a shape that fell within the acceptable error. Such modified structures of a ligand binding domain are also within the scope of the invention.  
     [0153] Various computational analyses may be used to determine whether a ligand or a ligand binding domain thereof is sufficiently similar to all or parts of a ligand or ligand binding domain of the invention. Such analyses may be carried out using conventional software applications and methods as described herein.  
     [0154] The term “modeling” includes the quantitative and qualitative analysis of molecular structure and/or function based on atomic structural information and interaction models. The term includes conventional numeric-based molecular dynamic and energy minimization models, interactive computer graphic models, modified molecular mechanics models, distance geometry, and other structure-based constraint models. Preferably modeling is performed using a computer and may be optimized using known methods. This is called modeling optimization.  
     [0155] The term “substrate” refers to molecules that associate with a glycosyltransferase as it catalyzes the transfer of a selected sugar from a nucleotide sugar donor to an acceptor that leads to the formation of a new glycosidic linkage. A substrate includes the nucleotide sugar donor and acceptor and parts thereof.  
     [0156] A “sugar nucleotide donor” refers to a nucleotide coupled to a selected sugar that is transferred by a glycosyltransferase to an acceptor. The selected sugar may be a monosaccharide or disaccharide, preferably a monosaccharide. A suitable selected sugar includes GlcNAc. The GlcNAc may be modified for example, the hydroxyls may be blocked with acetonide, acylated, or alkylated or substituted with other groups such as halogen. The nucleotide is preferably UDP. The heterocyclic amine base in the nucleotide may be modified. For example, when the base is uridine it may be modified at the C-5 or C-6 position with groups including but not limited to alkyl, aryl, gallic acid, and with electron donating and electron withdrawing groups. The sugar in the nucleotide (e.g. ribose) may be modified at the 2′ or 3′ position with groups including but not limited to alkyl, aryl, gallic acid, and with electron donating and electron withdrawing groups.  
     [0157] An “acceptor” refers to the part of a carbohydrate structure (e.g. glycoprotein, glycolipid) where the selected sugar of a sugar nucleotide donor is transferred by the glycosyltransferase.  
     [0158] The term “alkyl”, alone or in combination, refers to a branched or linear hydrocarbon radical, typically containing from 1 through 20 carbon atoms, preferably 1 through 10 carbon atoms, more preferably 1 to 6 carbon atoms. Typical alkyl groups include but are not limited to methyl, ethyl, 1-propyl, 2-propyl, 1-butyl, 2-butyl, tert-butyl, pentyl, hexyl, heptyl, octyl, nonyl, decyl, and the like.  
     [0159] The term “alkenyl”, alone or in combination, refers to an unsaturated branched or linear group typically having from 2 to 20 carbon atoms and at least one double bond. Examples of such groups include but are not limited to ethenyl, 1-propenyl, 2-propenyl, 1-butenyl, 1,3-butadienyl, 1-bexenyl, 2-hexenyl, 1-pentenyl, 2-pentenyl like.  
     [0160] The term “alkynyl”, alone or in combination, refers to an unsaturated branched or linear group having 2 to 20 carbon atoms and at least one triple bond. Examples of such groups include but are not limited to ethynyl, 1-propynyl, 2-propynyl, 1-butynyl, 2-butynyl, 1-pentenyl, and the like.  
     [0161] The term “cycloalkyl” refers to cyclic hydrocarbon groups and includes but is not limited to cyclopropyl, cyclobutyl, cyclopentyl, cyclohexyl, cycloheptyl, and cyclooctyl.  
     [0162] The term “aryl”, alone or in combination, refers to a monocyclic or polycyclic group, preferably a monocyclic or bicyclic group. An aryl group may optionally be substituted as described herein. Examples of aryl groups and substituted aryl groups are phenyl, benzyl, p-nitrobenzyl, p-methoxybenzyl, biphenyl, and naphthyl.  
     [0163] The term “alkoxy” alone or in combination, refers to an alkyl or cycloalkyl linked to the parent molecular moiety through an oxygen atom. The term “aryloxy” refers to an aryl linked to the parent molecular moiety through an oxygen atom. Examples of alkoxy groups are methoxy, ethoxy, propoxy, vinyloxy, allyloxy, butoxy, pentoxy, hexoxy, cyclopentoxy, and cyclohexoxy. Examples of aryloxy groups are phenyloxy, O-benzyl i.e. benzyloxy, O-p-nitrobenzyl and O-p-methyl-benzyl, 4-nitrophenyloxy, 4-chlorophenyloxy, and the like.  
     [0164] The term “halo” or “halogen”, alone or in combination, means fluoro, chloro, bromo, or iodo.  
     [0165] The term “amino”, alone or in combination, refers to a chemical functional group where a nitrogen atom (N) is bonded to three substituents being any combination of hydrogen, alkyl, cycloalkyl, alkenyl, alkynyl, or aryl with the general chemical formula —NR 14 R, 16  where R 14  and R 16  can be any combination of hydrogen, alkyl, cycloalkyl, alkenyl, alkynyl, or aryl. Optionally one substituent on the nitrogen atom can be a hydroxyl group (—OH) to give an amine known as a hydroxylamine. Examples of amino groups are amino (—NH 2 ), methylamine, ethylamine, dimethylamine, 2-propylamine, butylamine, isobutylamine, cyclopropylamine, benzylamine, allylamine, hydroxylamine, cyclohexylamino (—NHCH(CH 2 ) 5 ), piperidine (—N(CH 2 ) 5 ) and benzylamino (—NHCH2C 6 H 5 ).  
     [0166] The term “thioalkyl”, alone or in combination, refers to a chemical functional group where a sulfur atom (S) is bonded to an alkyl. Examples of thioalkyl groups are thiomethyl, thioethyl, and thiopropyl.  
     [0167] The term “thioaryl”, alone or in combination, refers to a chemical functional group where a sulfur atom (S) is bonded to an aryl group with the general chemical formula —SR 16  where R 16  is an aryl group which may be substituted. Examples of thioaryl groups and substituted thioaryl groups are thiophenyl, para-chlorothiophenyl, thiobenzyl, 4-methoxy-thiophenyl, 4-nitro-thiophenyl, and para-nitrothiobenzyl.  
     [0168] Heterocyclic rings are molecular rings where one or more carbon atoms have been replaced by hetero atoms (atoms not being carbon) such as for example, oxygen (O), nitrogen (N) or sulfur (S), or combinations thereof. Examples of heterocyclic rings include ethylene oxide, tetrahydrofuran, thiophene, piperidine (piperidinyl group), pyridine (pyridinyl group), and caprolactam. A carbocyclic or heterocyclic group may be optionally substituted at carbon or nitrogen atoms with for example, alkyl, phenyl, benzyl or thienyl, or a carbon atom in the heterocyclic group together with an oxygen atom may form a carbonyl group, or a heterocyclic group may be fused with a phenyl group.  
     [0169] “Antibody” includes intact monoclonal or polyclonal molecules, and immunologically active fragments (e.g. a Fab or (Fab) 2  fragment), an antibody heavy chain, an antibody light chain, a genetically engineered single chain F v  molecule (Ladner et al, U.S. Pat. No. 4,946,778), a humanized antibody or a chimeric antibody, for example, an antibody which contains the binding specificity of a murine antibody, but in which the remaining portions are of human origin. Antibodies including monoclonal and polyclonal antibodies, fragments and chimeras, may be prepared using methods known to those skilled in the art. Antibodies that bind a peptide of the invention can be prepared using intact peptides or fragments containing an immunizing antigen of interest. The polypeptide or oligopeptide used to immunize an animal may be obtained from the translation of RNA or synthesized chemically and can be conjugated to a carrier protein, if desired. Suitable carriers that may be chemically coupled to peptides include bovine serum albumin and thyroglobulin, and keyhole limpet hemocyanin. The coupled peptide may then be used to immunize the animal (e.g., a mouse, a rat, or a rabbit).  
     [0170] By being “derived from” a ligand binding domain is meant any molecular entity which is identical or substantially equivalent to a native ligand binding domain of a molecule i.e. a loop structure of a glycosyltransferase. A peptide derived from a specific ligand binding domain may encompass the amino acid sequence of a naturally occurring ligand binding domain, any portion of that domain, or other molecular entity that functions to associate with an associated molecule. A peptide derived from such a ligand binding domain will interact directly or indirectly with an associated molecule in such a way as to mimic a native ligand binding domain. Such peptides may include competitive inhibitors, peptide mimetics, and the like.  
     [0171] “Peptide mimetics” are structures which serve as substitutes for peptides in interactions between molecules (See Morgan et al (1989), Ann. Reports Med. Chem. 24:243-252 for a review ). Peptide mimetics include synthetic structures which may or may not contain amino acids and/or peptide bonds but retain the structural and functional features of a peptide, or agonist, or antagonist. Peptide mimetics also include peptoids, oligopeptoids (Simon et al (1972) Proc. Natl. Acad, Sci USA 89:9367); and peptide libraries containing peptides of a designed length representing all possible sequences of amino acids corresponding to a peptide, or agonist or antagonist of the invention.  
     Three Dimensional Structure of Glycosyltransferases and Binding Domains of Same  
     [0172] The present invention provides a glycosyltransferase secondary, tertiary and/or quanternary structure. The invention also provides a homology model that represents the secondary, tertiary, and/or quantemary structure of a glycosyltransferase. A model may, for example, be a structural model (or representation thereof), or a computer model. The model itself may be in two or three dimensions. It is possible for a computer model to be in three dimensions despite the constraints imposed by a conventional computer screen, if it is possible to scroll along at least a pair of axes, causing “rotation” of the image. A model or structure of a glycosyltransferase may be defined by the structural coordinates of each of Tables 1 through 8.  
     [0173] In accordance with an aspect of the invention a method is provided for designing a homology model of a ligand binding domain of a glycosytransferase wherein the homology model may be displayed as a three-dimensional image, the method comprising:  
     [0174] (i) providing an amino acid sequence and structural coordinates of a ligand binding domain structure of a glycosyltransferase, preferably a GnT1 glycosytransferase;  
     [0175] (ii) modifying said structure to take into account differences between the amino acid configuration of the ligand binding domains of the glycosyltransferase on the one hand and the glycosyltransferase on the other hand to generate a homology model, and  
     [0176] (iii) if required refining the homology model.  
     [0177] The method may further comprise comparing the homology model with the structures of other, similar, proteins.  
     [0178] Models or structures of preferred glycosyltransferases of the invention comprise the following atomic structural coordinates:  
     [0179] Table 1—Structural coordinates for GnT1.  
     [0180] Tab]e 2—Structural coordinates for GnTV.  
     [0181] Table 3—Structural coordinates for core 2L or T1 (human).  
     [0182] Table 4—Structural coordinates for core 2L or T1(mouse)  
     [0183] Table 5—Structural coordinates for core 2L (bovine)  
     [0184] Table 6—Structural coordinates for core 2b/core M/core 2 T2.  
     [0185] Table 7—Structural coordinates for core 2C (human)  
     [0186] Table 8—Structural coordinates for core 3.  
     [0187] Computer representations of exemplary structures or models of the invention are illustrated in the FIGS. For example, FIG. 6 illustrates homology models for GnTV, Core 2L, and Core 2b/M; FIG. 17 shows a superimposition of main chain atoms of various structures; FIG. 20 shows a homology model of GnTV; and FIG. 25 b  shows a Core 2L model.  
     [0188] The structural coordinates in a structure or model of the invention may comprise the amino acid residues of a glycosyltransferase ligand binding domain, or a portion or homolog thereof useful in the modeling and design of test compounds capable of binding to the glycosyltransferase. Therefore, the invention also relates to a secondary, tertiary, or quantemary structure or model of a ligand binding domain of a glycosyltransferase. Ligand binding domains include the ligand binding domains for a disphosphate group of a sugar nucleotide donor, a nucleotide of a sugar nucleotide donor, a nitrogeneous heterocyclic base (preferably a pyrimidine base, more preferably uracil) of a sugar nucleotide donor, and/or a sugar (e.g. GlcNAc) of a sugar nucleotide donor.  
     [0189] A structure of a ligand binding domain may be defined by selected atomic interactions or contacts in the ligand binding domain, as follows:  
     [0190] (a) one or more of atomic interactions or atomic contacts for GnT1 shown in Table 10;  
     [0191] (b) one or more of atomic interactions or atomic contacts for GnTV shown in Table 11;  
     [0192] (c) one or more of atomic interactions or atomic contacts for Core 2L/T1 shown in Table 12; or  
     [0193] (d) one or more of atomic interactions or atomic contacts for Core 2b/T shown in Table 13.  
     [0194] Computer representations of exemplary structures or models of ligand binding domains (and ligands) of the invention are illustrated in the Figures. For example, FIGS. 18, 22,  25   a ,  26 , and  27  show models of a UDP ligand binding domain; FIGS. 21, 23,  24 ,  28  show models of a UDP-GlcNAc ligand binding domain; and FIG. 29 shows a sugar ligand binding domain.  
     [0195] It is understood that a structure or model of the invention includes a structure where at least one amino acid residue is replaced with a different amino acid residue or by adding or deleting amino acid residues, and having substantially the same three dimensional structure as the glycosyltransferase as described herein, or the ligand binding domains as described herein, i.e. having a set of atomic structural coordinates that have a root mean square deviation of less than or equal to about 2 Å, preferably less than 0.5 Å, most preferably less than 0.3 Å, when superimposed with the atomic structure coordinates of a glycosyltransferase as described herein or a ligand binding domain as described herein when at least 50% to 100% of the atoms of the ligand binding domain or binding domains of components thereof as the case may be, are included in the superimposition.  
     [0196] The invention also features a secondary, tertiary, or quantemary structure or model of a glycosyltransferase in association with one or more molecules (e.g. substrates such as UDP-GlcNac, uridine-ribose, monophophate-Mn 2+ , or diphosphate-Mn 2+ ). The association may be covalent or non-covalent. The molecule may be any organic molecule, and it may modulate the function of a glycosyltransferase by, for example, inhibiting or enhancing its function, or it may be an acceptor or donor for the glycosyltransferase. It is preferred that the geometry of the compound and the interactions formed between the compound and the glycosyltransferase provide high affinity binding between the two molecules.  
     [0197] The structure and model of a glycosyltransferase described herein has allowed the identification and characterization of ligand binding domains of UDP and UDP-GlcNAc. The UDP-GlcNAc binding domain has been subdivided into sub-sites (the uracil binding domain, ribose binding domain, pyrophosphate binding domain, GlcNAc binding domain) and characterized.  
     [0198] In an embodiment of the invention, a secondary, tertiary, and/or quanternary structure or model of a ligand binding domain of a glycosyltransferase that associates with a diphosphate of a sugar nucleotide donor is provided comprising (a) atomic interaction 7 listed in Table 10 (GnTI Table); (b) at least two of atomic interactions 9, 10, 11, 12, and 13 listed in Table 12 (Core 2L Table); (c) at least two of atomic interactions 11, 12, 13, 14, or 15 listed in Table 13 (Core2b/M); or (d) atomic interaction 8 listed in Table 11 (GNTV Table), each atomic interaction defined therein by a residue (more preferably a specific atom where indicated) on the diphosphate of the sugar nucleotide donor and an amino acid, (more preferably a specific atom where indicated), on the glycosyltransferase. Preferably, a ligand binding domain is defined by atomic interaction 7 listed in Table 10 (GnT1 Table); atomic interactions 9, 10, 11, 12, and 13 listed in Table 12 (Core 2L Table), atomic interactions 11, 12, 13, 14, and 15 listed in Table (Core2b/M), or atomic interaction 8 listed in Table 11 (GNTV Table). Most preferably, a ligand binding domain is defined by the atoms of the amino acid residues of the atomic interactions having the structural coordinates for the atoms listed in Table 1 for GnT1, Table 3, 4, or 5 for Core 2L, Table 6 for Core 2b(M), and Table 2 for GnTV.  
     [0199] The three dimensional structure of a complex of a ligand binding domain of a glycosyltransferase in association with a disphosphate can also be defined as described above.  
     [0200] In an embodiment of the invention, a secondary, tertiary, and/or quanternary structure or model of a ligand binding domain of a glycosyltransferase that associates with a heterocyclic amine base (preferably uracil) of a sugar nucleotide donor is provided comprising at least two of the following atomic interactions (a) 1, 2, 3, and 4 listed in Table 10 (GnTI Table); (b) 1, 2, 3, 4, and 5 listed in Table 12 (Core 2L Table); (c) 1, 2, 3, and 4 listed in Table (13) (Core2b/M); or (d) 1, 2, 3, and 4 listed in Table 11 (GNTV Table), each atomic interaction defined therein by a residue (more preferably a specific atom where indicated) on the heterocyclic amine base of the sugar nucleotide donor and an amino acid, (more preferably a specific atom where indicated), on the glycosyltransferase. Preferably, a ligand binding domain is defined by atomic interactions 1, 2, 3, and 4 listed in Table 10 (GnT1 Table); atomic interactions 1, 2, 3, 4, and 5, listed in Table 12 (Core 2L Table), atomic interactions 1, 2, 3, and 4 listed in table 13 (Core2b/M), or atomic interactions 1, 2, 3, and 4, listed in Table 11 (GNTV Table). Most preferably, a ligand binding domain is defined by the atoms of the amino acid residues in the atomic interactions having the structural coordinates for the atoms listed in Table 1 for GnT1, Table 3, 4, or 5 for Core 2L, Table 6 for Core 2b(M), and Table 2 for GnTV. The three dimensional structure of a complex of a ligand binding domain of a glycosyltransferase in association with a heterocyclic amine base (preferably uracil) can also be defined as described above.  
     [0201] In an embodiment of the invention, a secondary, tertiary, and/or quantemary structure or model of a ligand binding domain of a glycosyltransferase that associates with the sugar (preferably ribose) of the nucleotide of a sugar nucleotide donor is provided comprising atomic interaction 5 or 6 listed in Table 10 (GnT1 Table); at least two of atomic interactions 6, 7, and 3 listed in Table 12 (Core 2L Table), or atomic interaction 5 listed in Table 11 (GnTV Table), each atomic interaction defined therein by a residue (more preferably a specific atom where indicated) on the sugar of the nucleotide of the sugar nucleotide donor and an amino acid, (more preferably a specific atom where indicated), on the glycosyltransferase. Preferably, a ligand binding domain is defined by atomic interactions 5 and 6 listed in Table 10 (GnTI Table); atomic interactions 6, 7, and 8 listed in Table 12 (Core 2L Table), or atomic interaction 5 listed in Table 11 (GNTV Table). Most preferably, a ligand binding domain is defined by the atoms of the amino acid residues in the atomic interactions having the structural coordinates for the atoms listed in Table 1 for GnT1, Table 3, 4, or 5 for Core 2L, Table 6 for Core 2b(M), and Table 2 for GnTV. The three dimensional structure of a complex of a ligand binding domain of a glycosyltransferase in association with a sugar (preferably ribose) can also be defined as described above.  
     [0202] In an embodiment of the invention, a secondary, tertiary, and/or quantemary structure or model of a ligand binding domain of a glycosyltransferase that associates with the sugar (GlcNAc) of a sugar nucleotide donor is provided comprising at least two of atomic interactions 8, 9, 10, 11, and 12 listed in Table 10 (GnT1 Table); at least two of atomic interactions 14, 15, 16, 17, and 18 listed in Table 12 (Core 2L Table), atomic interactions 16 or 17 listed in Table 13 (Core2b/M), or at least two of atomic interactions 9, 10, 11, 12, and 13 listed in Table 11 (GNTV Table), each atomic interaction defined therein by a residue (more preferably a specific atom where indicated) on the sugar of the sugar nucleotide donor and an amino acid, (more preferably a specific atom where indicated), on the glycosyltransferase. Preferably, the ligand binding domain is defined by atomic interactions 8, 9, 10, 11 and 12 listed in Table 10 (GnT1 Table); atomic interactions 14, 15, 16, 17, and 13 listed in Table 12 (Core 2L Table); atomic interactions 16 and 17 listed in Table 13 (Core2b/M), or atomic interactions 9, 10, 11, 12, and 13 listed in Table 11 (GNTV Table). Most preferably, a ligand binding domain is defined by the atoms of the amino acid residues in the atomic interactions having the structural coordinates for the atoms listed in Table 1 for GnT1, Table 3, 4, or 5 for Core 2L, Table 6 for Core 2b(M), and Table 2 for GnTV. The three dimensional structure of a complex of a ligand binding domain of a glycosyltransferase in association with a sugar (GlcNAc) of a sugar nucleotide donor can also be defined as described above.  
     [0203] A secondary, tertiary, and/or quanternary structure or model of a ligand binding domain of a glycosyltransferase that binds UDP is provided characterized by (a) a hydrogen bond between an Asp side chain of the glycosyltransferase with position 3 of the uracil ring of UDP; (b) a stacking interaction between either a disulfide or an aromatic group (Phe or Tyr) of the glycosyltransferase and the uracil ring of the UDP; (c) a stacking interaction between either an Ile or a Thr of the glycosyltransferase and the ribose ring of the UDP; and (d) metal mediated charge interactions between a well-conserved Asp/Glu of the glycosyltransferase and a pyrophosphate oxygen of the UDP.  
     [0204] In an embodiment of the invention, a secondary, tertiary, and/or quanternary structure or model of a ligand binding domain of a glycosyltransferase that associates with a nucleotide (preferably UDP) of a sugar nucleotide donor is provided comprising at least two of (a) atomic interactions 1, 2, 3, 4, 5, 6, and 7 listed in Table 10 (GnT1 Table); (b) atomic interactions 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, and 13 listed in Table 12 (Core 2L Table); (c) atomic interactions 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14 and 15 listed in Table 13 (Core2b/M); or (d) atomic interactions 1, 2, 3, 4, 5, 6, 7, and 8, listed in Table 11 (GNTV Table), each atomic interaction defined therein by a residue (more preferably a specific atom where indicated) on the nucleotide of the sugar nucleotide donor and an amino acid, (more preferably a specific atom where indicated), on the glycosyltransferase. Preferably, a ligand binding domain is defined by atomic interactions 1, 2, 3, 4, 5, 6, and 7 listed in Table 10 (GnT1 Table); atomic interactions 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, and 13 listed in Table 12 (Core 2L Table); atomic interactions 1 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, and 15 listed in Table 13 (Core2b/M); or, atomic interactions 1, 2, 3, 4, 5, 6, 7, and 8 listed in Table 11 (GNTV Table). Most preferably, a ligand binding domain is defined by the atoms of the amino acid residues in the atomic interactions having the structural coordinates for the atoms listed in Table 1 for GNT1, Table 3, 4, or 5 for Core 2L, Table 6 for Core 2b(M), and Table 2 for GnTV. The three dimensional structure of a complex of the ligand binding domain of a glycosyltransferase in association with a nucleotide (e.g. UDP) of a sugar nucleotide donor can also be defined as described above.  
     [0205] In an embodiment of the invention, a secondary, tertiary, and/or quantemary structure or model of a ligand binding domain of a glycosyltransferase that associates with a sugar nucleotide donor (e.g. UDP-GlcNAc) is provided comprising at least two of (a) atomic interactions 1, 2,3, 4, 5, 6, 7, 8, 9, 10, 11, and 12 listed in Table 10 (GnT1 Table); (b) atomic interactions 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, and 18 listed in Table 12 (Core 2L Table); (c) atomic interactions 1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 13, 14, 15, 16, and 17 listed in Table 13 (Core2b/M), or (d) atomic interactions 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, and 13 listed in Table 11 (GNTV Table), each atomic interaction defined therein by a residue (more preferably a specific atom where indicated) on the sugar nucleotide donor and an amino acid, (more preferably a specific atom where indicated), on the glycosyltransferase. Preferably, a ligand binding domain is defined by atomic interactions 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, and 12 listed in Table 10 (GnT1 Table); atomic interactions 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, and 18 listed in Table 12 (Core 2L Table); atomic interactions 1, 2, 3, 4, 5, 6, 9, 10, 11, 12, 13, 14, 15, 16, and 17 listed in Table 13 (Core2b/M); or atomic interactions 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, and 13 listed in Table 11 (GNTV Table). Most preferably, a ligand binding domain is defined by the atoms of the amino acid residues in the atomic interactions having the structural coordinates for the atoms listed in Table 1 for GnT1, Table 3, 4, or 5 for Core 2L, Table 6 for Core 2b(M), and Table 2 for GnTV. The three dimensional structure of a complex of a ligand binding domain of a glycosyltransferase in association with a sugar nucleotide donor (e.g. UDP-GlcNAc) can also be defined as described above.  
     [0206] The three dimensional structure of glycostyltransferases are characterized by a “loop” structure. The loop folds on top of the pyrophosphate after the sugar nucleotide donor associates with the active site of the glycosyltransferase. The loop has a similar amino acid motif in glycosyltransferases but in Core 2 transferases the loop is hydrophilic and in GNTI and GNTV the loop is hydrophobic. Molecules that associate with the loop are highly specific inhibitors of the enzymes. In an embodiment of the invention, a secondary, tertiary, or quantemary structure or model of a loop structure of a glycosyltransferase that binds a pyrophosphate of a sugar nucleotide donor is provided comprising the structural coordinates for the loop structure of GnT1 listed in Table 21; Core 2L listed in Table 22; or GnTV listed in Table 23.  
     [0207]FIG. 32 illustrates a model of the pyrophosphate of UDP-GlcNAc interacting with the loop structure of Core 2L.  
     Transition State Ligand Binding Domains  
     [0208] The invention also provides a secondary, tertiary, and/or quantemary structure or model of a ligand binding domain of a transition state of a reaction catalyzed by a glycosyltransferase. In particular, the invention provides a secondary, tertiary, and/or quanternary structure or model of a sugar transition state ligand binding domain, preferably a GlcNAc transition state ligand binding domain, of a glycosyltransferase comprising a hydrophobic pocket that is 1.9 to 3.5 Å, preferably 2.2 to 3.0 Å, from the pyrophosphate binding cavity for the glycosyltransferase The amino acid residues in the domain that associate with the C2 and C4 positions of the sugar preferably have the structural coordinates of Leu-331, and Leu 269 in Table 1 (GNT1 Table), or the structural coordinates of Leu -116 and Val-81 of Table 3, 4, or 5 (Core 2L coordinates).  
     [0209] The sugar transition ligand binding domain preferably comprises atomic interactions 14 to 18 in Table 12 (Core 2L Table) or atomic interactions 9 to 12 of Table 10 (GnT1 Table), or the particular structural coordinates for the atomic contacts of the atomic interactions as set out in Tables 1 (GnT1) or 3, 4, or 5 (Core 2L).  
     [0210]FIG. 31 shows a model of the binding of GlcNAc to the transition state of Core 2L showing a hydrophobic ligand binding domain.  
     Identification of Homologues  
     [0211] The knowledge of the structures and models of the invention enables one skilled in the art to identify homologues of glycosyltransferases. This is achieved by searches of three-dimensional databases. Since structural folds are conserved to a greater extent than sequence, one may identify homologues with very little sequence identity or similarity. Programs that provide this type of database searching are known in the art and include Dal and the Fold recognition server located at UCLA (8). The structural coordinates of a protein structure are submitted and the program performs a multiple structural alignment with proteins in the protein data bank. Homologues identified in accordance with the present invention may be used in the methods of the invention described herein.  
     Computer Format of Structures/Models  
     [0212] Information derivable from the structures of the present invention (for example the structural coordinates) or a model of the present invention may be provided in a computer-readable format.  
     [0213] Therefore, the invention provides a computer readable medium or a machine readable storage medium which comprises the models of the invention or structural coordinates of a glycosyltransferase including all or any parts of the glycosyltransferase (e.g ligand binding domain), ligands including portions thereof, or substrates including portions thereof. Such storage medium or storage medium encoded with these data are capable of displaying on a computer screen or similar viewing device, a three-dimensional graphical representation of a molecule or molecular complex which comprises the enzyme or ligand binding domains or similarly shaped homologous enzymes or ligand binding domains. Thus, the invention also provides computerized representations of a model or structure of the invention, including any electronic, magnetic, or electromagnetic storage forms of the data needed to define the structures such that the data will be computer readable for purposes of display and/or manipulation.  
     [0214] In an aspect the invention provides a computer for producing a model or three-dimensional representation of a molecule or molecular complex, wherein said molecule or molecular complex comprises a glycosyltransferase or ligand binding domain thereof defined by structural coordinates of glycosyltransferase amino acids or a ligand binding domain thereof, or comprises structural coordinates of atoms of a ligand or substrate, or a three-dimensional representation of a homologue of said molecule or molecular complex, wherein said computer comprises:  
     [0215] (a) a machine-readable data storage medium comprising a data storage material encoded with machine readable data wherein said data comprises the structural coordinates of glycosyltransferase amino acids according to any one of Tables 1-8 or a ligand binding domain thereof according to Table 21, 22, or 23, or a ligand according to any one of Tables 14-20;  
     [0216] (b) a working memory for storing instructions for processing said machine-readable data;  
     [0217] (c) a central-processing unit coupled to said working memory and to said machine-readable data storage medium for processing said machine readable data into said three-dimensional representation; and  
     [0218] (d) a display coupled to said central-processing unit for displaying said three-dimensional representation.  
     [0219] A homologue may comprise a glycosyltransferase or ligand binding domain thereof, or ligand or substrate that has a root mean square deviation from the backbone atoms of not more than 1.5 angstroms.  
     [0220] The invention also provides a computer for determining at least a portion of the structural coordinates corresponding to an X-ray diffraction pattern of a molecule or molecular complex wherein said computer comprises:  
     [0221] (a) a machine-readable data storage medium comprising a data storage material encoded with machine readable data wherein said data comprises the structural coordinates according to any one of Tables 1-8, and 14-23;  
     [0222] (b) a machine-readable data storage medium comprising a data storage material encoded with machine readable data wherein said data comprises an X-ray diffraction pattern of said molecule or molecular complex;  
     [0223] (c) a working memory for storing instructions for processing said machine-readable data of (a) and (b);  
     [0224] (d) a central-processing unit coupled to said working memory and to said machine-readable data storage medium of (a) and (b) for performing a Fourier transform of the machine readable data of (a) and for processing said machine readable data of (b) into structural coordinates; and  
     [0225] (e) a display coupled to said central-processing unit for displaying said structural coordinates of said molecule or molecular complex.  
     [0226] The invention also contemplates a computer programmed with a homology model of a ligand binding domain according to the invention; a machine-readable data-storage medium on which has been stored in machine-readable form a homology model of a ligand binding domain of a glycosyltransferase; and the use of a homology model as input to a computer programmed for drug design and/or database searching and/or molecular graphic imaging in order to identify new ligands or modulators for glycosyltransferases.  
     Structural Determinations  
     [0227] The present invention also provides a method for determining the secondary and/or tertiary structures of a polypeptide by using a model according to the invention. The polypeptide may be any polypeptide for which the secondary and or tertiary structure is uncharacterised or incompletely characterised. In a preferred embodiment the polypeptide shares (or is predicted to share) some structural or functional homology to a glycosyltransferase. For example, the polypeptide may show a degree of structural homology over some or all parts of the primary amino acid sequence. For example the polypeptide may have one or more domains which show homology with a glycosyltransferase domain.  
     [0228] The polypeptide may be a glycosyltransferase with a different specificity for a ligand or substrate. The polypeptide may be a glycosyltransferase which requires a different metal cofactor. Alternatively (or in addition) the polypeptide may be a glycosyltransferase from a different species.  
     [0229] The polypeptide may be a mutant of the wild-type glycosyltransferase. A mutant may arise naturally, or may be made artificially (for example using molecular biology techniques). The mutant may also not be “made” at all in the conventional sense, but merely tested theoretically using the model of the present invention. A mutant may or may not be functional.  
     [0230] Thus, using a model of the present invention, the effect of a particular mutation on the overall two and/or three dimensional structure of a glycosyltransferase and/or the interaction between the enzyme and a ligand or substrate can be investigated. Alternatively, the polypeptide may perform an analogous function or be suspected to show a similar catalytic mechanism to the glycosyltransferase enzyme. For example, the polypeptide may transfer a sugar residue from a sugar nucleotide donor.  
     [0231] The polypeptide may also be the same as a polypeptide described herein, but in association with a different ligand (for example, modulator or inhibitor) or cofactor. In this way it is possible to investigate the effect of altering a ligand or compound with which the polypeptide is associated on the structure of a ligand binding domain.  
     [0232] Secondary or tertiary structure may be determined by applying the structural coordinates of the model of the present invention to other data such as an amino acid sequence, X-ray crystallographic diffraction data, or nuclear magnetic resonance (NMR) data. Homology modeling, molecular replacement, and nuclear magnetic resonance methods using these other data sets are described below.  
     [0233] Homology modeling (also known as comparative modeling or knowledge-based modeling) methods develop a three dimensional model from a polypeptide sequence based on the structures of known proteins (e.g. native or mutated glycosyltransferases). In the present invention the method utilizes a computer representation of the structure of a glycosyltransferase, or a binding domain or complex of same as described herein, a computer representation of the amino acid sequence of a polypeptide with an unknown structure (additional native or mutated glycosyltransferases), and standard computer representations of the structures of amino acids. The method in particular comprises the steps of; (a) identifying structurally conserved and variable regions in the known structure; (b) aligning the amino acid sequences of the known structure and unknown structure (c) generating coordinates of main chain atoms and side chain atoms in structurally conserved and variable regions of the unknown structure based on the coordinates of the known structure thereby obtaining a homology model; and (d) refining the homology model to obtain a three dimensional structure for the unknown structure. This method is well known to those skilled in the art (Greer, 1985, Science 228, 1055; Bundell et al 1988, Eur. J. Biochem. 172, 513; Knighton et al., 1992, Science 258:130-135, http:l/biochem.vt.edu/courses/modeling/homology.htn). Computer programs that can be used in homology modeling are Quanta and the Homology module in the Insight II modeling package distributed by Molecular Simulations Inc, or MODELLER (Rockefeller University, www.iucr.ac.uk/sinris-top/logical/prg-modeller.html).  
     [0234] In step (a) of the homology modeling method, a known glycosyltransferase structure is examined to identify the structurally conserved regions (SCRs) from which an average structure, or framework, can be constructed for these regions of the protein. Variable regions (VRs), in which known structures may differ in conformation, also must be identified. SCRs generally correspond to the elements of secondary structure, such as alpha-helices and beta-sheets, and to ligand- and substrate-binding sites (e.g. acceptor and donor binding sites). The VRs usually lie on the surface of the proteins and form the loops where the main chain turns.  
     [0235] Many methods are available for sequence alignment of known structures and unknown structures. Sequence alignments generally are based on the dynamic programming algorithm of Needleman and Wunsch [J. Mol. Biol. 48: 442-453, 1970]. Current methods include FASTA, Smith-Waterman, and BLASTP, with the BLASTP method differing from the other two in not allowing gaps. Scoring of alignments typically involves construction of a 20×20 matrix in which identical amino acids and those of similar character (i.e., conservative substitutions) may be scored higher than those of different character. Substitution schemes which may be used to score alignments include the scoring matrices PAM (Dayhoffet al., Meth. Enzymol. 91: 524-545, 1983), and BLOSUM (Henikoff and Henikoff, Proc. Nat. Acad. Sci. USA 89: 10915-0919, 1992), and the matrices based on alignments derived from three-dimensional structures including that of Johnson and Overington (JO matrices) (J. Mol. Biol. 233: 716-738, 1993).  
     [0236] Alignment based solely on sequence may be used, though other structural features also may be taken into account. In Quanta, multiple sequence alignment algorithms are available that may be used when aligning a sequence of the unknown with the known structures. Four scoring systems (i.e. sequence homology, secondary structure homology, residue accessibility homology, CA-CA distance homology) are available, each of which may be evaluated during an alignment so that relative statistical weights may be assigned.  
     [0237] When generating coordinates for the unknown structure, main chain atoms and side chain atoms, both in SCRs and VRs need to be modeled. A variety of approaches may be used to assign coordinates to the unknown. In particular, the coordinates of the main chain atoms of SCRs will be transferred to the unknown structure. VRs correspond most often to the loops on the surface of the polypeptide and if a loop in the known structure is a good model for the unknown, then the main chain coordinates of the known structure may be copied. Side chain coordinates of SCRs and VRs are copied if the residue type in the unknown is identical to or very similar to that in the known structure. For other side chain coordinates, a side chain rotamer library may be used to define the side chain coordinates. When a good model for a loop cannot be found fragment databases may be searched for loops in other proteins that may provide a suitable model for the unknown. If desired, the loop may then be subjected to conformational searching to identify low energy conformers if desired.  
     [0238] Once a homology model has been generated it is analyzed to determine its correctness. A computer program available to assist in this analysis is the Protein Health module in Quanta which provides a variety of tests. Other programs that provide structure analysis along with output include PROCHECK and 3D-Profiler [Luthy R. et al, Nature 356: 83-85, 1992; and Bowie, J. U. et al, Science 253: 164-170, 1991]. Once any irregularities have been resolved, the entire structure may be further refined. Refinement may consist of energy minimization with restraints, especially for the SCRs. Restraints may be gradually removed for subsequent minimizations. Molecular dynamics may also be applied in conjunction with energy minimization.  
     [0239] The structural coordinates of a glycosyltransferase structure may be applied to nuclear magnetic resonance (NMR) data to determine the three dimensional structures of polypeptides in solution (e.g. additional native or mutated glycosyltransferases). (See for example, Wuthrich, 1986, John Wiley and Sons, New York: 176-199; Pflugrath et al., 1986, J. Molecular Biology 189: 383-386; Kline et al., 1986 J. Molecular Biology 189:377-382). While the secondary structure of a polypeptide may often be determined by NMR data, the spatial connections between individual pieces of secondary structure are not as readily determined. The structural coordinates of a polypeptide can guide the NMR spectroscopist to an understanding of the spatical interactions between secondary structural elements in a polypeptide of related structure. Information on spatial interactions between secondary structural elements can greatly simplify Nuclear Overhauser Effect (NOE) data from two-dimensional NMR experiments. In addition, applying the structural coordinates after the determination of secondary structure by NMR techniques simplifies the assignment of NOE&#39;s relating to particular amino acids in the polypeptide sequence and does not greatly bias the NMR analysis of polypeptide structure.  
     [0240] In an embodiment, the invention relates to a method of determining three dimensional structures of polypeptides with unknown structures, preferably a native or mutated glycosyltransferase, by applying the structural coordinates of a glycosyltransferase structure, or ligand binding domain or complex thereof described herein to nuclear magnetic resonance (NMR) data of the unknown structure. This method comprises the steps of: (a) determining the secondary structure of an unknown structure using NMR data; and (b) simplifying the assignment of through-space interactions of amino acids. The term “through-space interactions” defines the orientation of the secondary structural elements in the three dimensional structure and the distances between amino acids from different portions of the amino acid sequence. The term “assignment” defines a method of analyzing NMR data and identifying which amino acids give rise to signals in the NMR spectrum.  
     Screening Method  
     [0241] The present invention also provides a method of screening for a ligand that associates with a ligand binding domain and/or modulates the function of a glycosyltransferase, by using a structure or a model according to the present invention. The method may involve investigating whether a test compound is capable of associating with or binding a ligand binding domain.  
     [0242] In accordance with an aspect of the present invention, a method is provided for screening for a ligand capable of binding to a ligand binding domain, wherein said method comprises the use of a structure or model according to the invention.  
     [0243] In another aspect, the invention relates to a method of screening for a ligand capable of binding to a ligand binding domain, wherein the ligand binding domain is defined by the amino acid residue structural coordinates given herein, the method comprising contacting the ligand binding domain with a test compound and determining if said test compound binds to said ligand binding domain.  
     [0244] In one embodiment, the present invention provides a method of screening for a test compound capable of interacting with one or more key amino acid residue of the ligand binding domain of a glycosyltransferase.  
     [0245] Another aspect of the invention provides a process comprising the steps of:  
     [0246] (a) performing a method of screening for a ligand as described above;  
     [0247] (b) identifying one or more ligands capable of binding to a ligand binding domain; and  
     [0248] (c) preparing a quantity of said one or more ligands.  
     [0249] A further aspect of the invention provides a process comprising the steps of:  
     [0250] (a) performing the method of screening for a ligand as described above;  
     [0251] (b) identifying one or more ligands capable of binding to a ligand binding domain; and  
     [0252] (c) preparing a pharmaceutical composition comprising said one or more ligands.  
     [0253] Once a test compound capable of interacting with a key amino acid residue in a glycosyltransferase ligand binding domain has been identified, further steps may be carried out either to select and/or to modify compounds and/or to modify existing compounds, to modulate the interaction with key amino acid residues in the glycosyltransferase ligand binding domain.  
     [0254] Yet another aspect of the invention provides a process comprising the steps of:  
     [0255] (a) performing a method of screening for a ligand as described above;  
     [0256] (b) identifying one or more ligands capable of binding to a ligand binding domain;  
     [0257] (c) modifying said one or more ligands capable of binding to a ligand binding domain;  
     [0258] (d) performing said method of screening for a ligand as described above;  
     [0259] (e) optionally preparing a pharmaceutical composition comprising said one or more ligands.  
     [0260] As used herein, the term “test compound” means any compound which is potentially capable of associating with a ligand binding domain. If, after testing, it is determined that the test compound does bind to the ligand binding domain, it is known as a “ligand”.  
     [0261] A “test compound” includes, but is not limited to, a compound which may be obtainable from or produced by any suitable source, whether natural or not. The test compound may be designed or obtained from a library of compounds which may comprise peptides, as well as other compounds, such as small organic molecules and particularly new lead compounds. By way of example, the test compound may be a natural substance, a biological macromolecule, or an extract made from biological materials such as bacteria, fungi, or animal (particularly mammalian) cells or tissues, an organic or an inorganic molecule, a synthetic test compound, a semi-synthetic test compound, a carbohydrate, a monosaccharide, an oligosaccharide or polysaccharide, a glycolipid, a glycopeptide, a saponin, a heterocyclic compound, a structural or functional mimetic, a peptide, a peptidomimetic, a derivatised test compound, a peptide cleaved from a whole protein, or a peptide synthesised synthetically (such as, by way of example, either using a peptide synthesizer or by recombinant techniques or combinations thereof), a recombinant test compound, a natural or a non-natural test compound, a fusion protein or equivalent thereof and mutants, derivatives or combinations thereof.  
     [0262] The test compound may be screened as part of a library or a data base of molecules. Data bases which may be used include ACD (Molecular Designs Limited), NCI (National Cancer Institute), CCDC (Cambridge Crystallographic Data Center), CAST (Chemical Abstract Service), Derwent (Derwent Information Limited), Maybridge (Maybridge Chemical Company Ltd), Aldrich (Aldrich Chemical Company), DOCK (University of California in San Francisco), and the Directory of Natural Products (Chapman &amp; Hall). Computer programs such as CONCORD (Tripos Associates) or DB-Converter (Molecular Simulations Limited) can be used to convert a data set represented in two dimensions to one represented in three dimensions.  
     [0263] Test compounds may be tested for their capacity to fit spatially into a glycosyltransferase ligand binding domain. As used herein, the term “fits spatially” means that the three-dimensional structure of the test compound is accommodated geometrically in a glycosyltransferase ligand binding domain. The test compound can then be considered to be a ligand.  
     [0264] A favourable geometric fit occurs when the surface area of the test compound is in close proximity with the surface area of the cavity or pocket without forming unfavorable interactions. A favourable complementary interaction occurs where the test compound interacts by hydrophobic, aromatic, ionic, dipolar, or hydrogen donating and accepting forces. Unfavourable interactions may be steric hindrance between atoms in the test compound and atoms in the binding site.  
     [0265] In an embodiment of the invention, a method is provided for identifying potential modulators of a glycosyltransferase function. The method utilizes the structural coordinates or model of a glycosyltransferase three dimensional structure, or binding domain thereof. The method comprises the steps of (a) docking a computer representation of a test compound from a computer data base with a computer model of a ligand binding domain of a glycosyltransferase; (b) determining a conformation of a complex between the test compound and binding domain with a favourable geometric fit or favorable complementary interactions; and (c) identifying test compounds that best fit the glycosyltransferase ligand binding domain as potential modulators of glycosyltransferase function. The initial glycosyltransferase structure may or may not have substrates bound to it. A favourable complementary interaction occurs where a compound in a compound-glycosyltransferase complex interacts by hydrophobic, ionic, or hydrogen donating and accepting forces, with the active-site or binding domain of a glycosyltransferase without forming unfavorable interactions.  
     [0266] If a model of the present invention is a computer model, the test compounds may be positioned in a ligand binding domain through computational docking. If, on the other hand, the model of the present invention is a structural model, the test compounds may be positioned in the ligand binding domain by, for example, manual docking.  
     [0267] As used herein the term “docking” refers to a process of placing a compound in close proximity with a glycosyltransferase ligand binding domain, or a process of finding low energy conformations of a test compound/glycosyltransferase complex.  
     [0268] A screening method of the present invention may comprise the following steps:  
     [0269] (i) generating a computer model of a glycosyltransferase or a ligand binding domain thereof according to the first aspect of the invention;  
     [0270] (ii) docking a computer representation of a test compound with the computer model;  
     [0271] (iii) analysing the fit of the compound in the glycosyltransferase or ligand binding domain thereof.  
     [0272] In an aspect of the invention a method is provided comprising the following steps:  
     [0273] (a) docking a computer representation of a structure of a test compound into a computer representation of a ligand binding domain of a glycosyltransferase defined in accordance with the invention using a computer program, or by interactively moving the representation of the test compound into the representation of the binding domain;  
     [0274] (b) characterizing the geometry and the complementary interactions formed between the atoms of the ligand binding domain and the compound; optionally  
     [0275] (c) searching libraries for molecular fragments which can fit into the empty space between the compound and ligand binding domain and can be linked to the compound; and  
     [0276] (d) linking the fragments found in (c) to the compound and evaluating the new modified compound.  
     [0277] In an embodiment of the invention a method is provided which comprises the following steps:  
     [0278] (a) docking a computer representation of a test compound from a computer data base with a computer representation of a selected site (e.g. an inhibitor binding domain) on a glycosyltransferase structure or model defined in accordance with the invention to obtain a complex;  
     [0279] (b) determining a conformation of the complex with a favourable geometric fit and favourable complementary interactions; and  
     [0280] (c) identifying test compounds that best fit the selected site as potential modulators of the glycosyltransferase.  
     [0281] A method of the invention may be applied to a plurality of test compounds, to identify those that best fit the selected site.  
     [0282] The model used in the screening method may comprise a glycosyltransferase or ligand binding domain thereof either alone or in association with one or more ligands and/or cofactors. For example, the model may comprise a ligand binding domain in association with a ligand, substrate, or analogue thereof  
     [0283] If the model comprises an unassociated ligand binding domain, then the selected site under investigation may be the ligand binding domain itself. The test compound may, for example, mimic a known substrate for the enzyme in order to interact with the ligand binding domain. The selected site may alternatively be another site on the enzyme.  
     [0284] If the model comprises an associated ligand binding domain, for example a ligand binding domain in association with a ligand, substrate molecule or analogue thereof, the selected site may be the ligand binding domain or a site made up of the ligand binding domain and the complexed ligand, or a site on the ligand itself. The test compound may be investigated for its capacity to modulate the interaction with the associated molecule.  
     [0285] A test compound (or plurality of test compounds) may be selected on the basis of its similarity to a known ligand for the glycosyltransferase. For example, the screening method may comprise the following steps:  
     [0286] (i) generating a computer model of a glycosyltransferase ligand binding domain in complex with a ligand;  
     [0287] (ii) searching for a test compound with a similar three dimensional structure and/or similar chemical groups; and  
     [0288] (iii) evaluating the fit of the test compound in the ligand binding domain.  
     [0289] Searching may be carried out using a database of computer representations of potential compounds, using methods known in the art.  
     [0290] The present invention also provides a method for designing ligands for a glycosyltransferase. It is well known in the art to use a screening method as described above to identify a test compound with promising fit, but then to use this test compound as a starting point to design a ligand with improved fit to the model. A known modulator can also be modified to enhance its fit with a model of the invention. Such techniques are known as “structure-based ligand design” (See Kuntz et al., 1994, Acc. Chem. Res. 27:117; Guida, 1994, Current Opinion in Struc. Biol. 4: 777; and Colman, 1994, Current Opinion in Struc. Biol. 4: 868, for reviews of structure-based drug design and identification;and Kuntz et al 1982, J. Mol. Biol. 162:269; Kuntz et al., 1994, Acc. Chem. Res. 27: 117; Meng et al., 1992, J. Compt Chem. 13: 505; Bohm, 1994, J. Comp. Aided Molec. Design 8: 623 for methods of structure-based modulator design).  
     [0291] Examples of computer programs that may be used for structure-based ligand design are CAVEAT (Bartlett et al., 1989, in “Chemical and Biological Problems in Molecular Recognition”, Roberts, S. M. Ley, S. V.; Campbell, N. M. eds; Royal Society of Chemistry: Cambridge, pp 182-196); FLOG (Miller et al., 1994, J. Comp. Aided Molec. Design 8:153); PRO Modulator (Clark et al., 1995 J. Comp. Aided Molec. Design 9:13); MCSS (Miranker and Karplus, 1991, Proteins: Structure, Function, and Genetics 8:195); and, GRID (Goodford, 1985, J. Med. Chem. 28:849).  
     [0292] The method may comprise the following steps:  
     [0293] (i) docking a model of a test compound with a model of a selected ligand binding domain;  
     [0294] (ii) identifying one or more groups on the test compound which may be modified to improve their fit in the selected ligand binding domain;  
     [0295] (iii) replacing one or more identified groups to produce a modified test compound model; and  
     [0296] (iv) docking the modified test compound model with the model of the selected ligand binding domain.  
     [0297] Evaluation of fit may comprise the following steps:  
     [0298] (a) mapping chemical features of a test compound such as by hydrogen bond donors or acceptors, hydrophobic/lipophilic sites, positively ionizable sites, or negatively ionizable sites; and  
     [0299] (b) adding geometric constraints to selected mapped features.  
     [0300] The fit of the modified test compound may then be evaluated using the same criteria.  
     [0301] The chemical modification of a group may either enhance or reduce hydrogen bonding interaction, charge interaction, hydrophobic interaction, Van Der Waals interaction or dipole interaction between the test compound and the key amino acid residue(s) of the selected site. Preferably the group modifications involve the addition, removal, or replacement of substituents onto the test compound such that the substituents are positioned to collide or to bind preferentially with one or more amino acid residues that correspond to the key amino acid residues of the selected site.  
     [0302] Identified groups in a test compound may be substituted with, for example, alkyl, alkoxy, hydroxyl, aryl, cycloatkyl, alkenyl, alkynyl, thiol, thioalkyl, thioaryl, amino, or halo groups. Generally, initial substitutions are conservative, i.e., the replacement group will have approximately the same size, shape, hydrophobicity and charge as the original group. It should, of course, be understood that components known in the art to alter conformation should be avoided.  
     [0303] If a modified test compound model has an improved fit, then it may bind to the selected site and be considered to be a “ligand”. Rational modification of groups may be made with the aid of libraries of molecular fragments which may be screened for their capacity to fit into the available space and to interact with the appropriate atoms. Databases of computer representations of libraries of chemical groups are available commercially, for this purpose.  
     [0304] A test compound may also be modified “in situ” (i.e. once docked into the potential binding domain), enabling immediate evaluation of the effect of replacing selected groups. The computer representation of the test compound may be modified by deleting a chemical group or groups, replacing chemical groups, or by adding a chemical group or groups. After each modification to a compound, the atoms of the modified compound and potential binding site can be shifted in conformation and the distance between the modulator and the active site atoms may be scored on the basis of geometric fit and favourable complementary interactions between the molecules. This technique is described in detail in Molecular Simulations User Manual, 1995 in LUDI.  
     [0305] Examples of ligand building and/or searching computer programs include programs in the Molecular Simulations Package (Catalyst), ISIS/HOST, ISIS/BASE, and ISIS/DRAW (Molecular Designs Limited), and UNITY (Tripos Associates).  
     [0306] The “starting point” for rational ligand design may be a known ligand for the enzyme. For example, in order to identify potential modulators of a glycosyltransferase, a logical approach would be to start with a known ligand (for example a substrate molecule or inhibitor ) to produce a molecule which mimics the binding of the ligand. Such a molecule may, for example, act as a competitive inhibitor for the true ligand, or may bind so strongly that the interaction (and inhibition) is effectively irreversible. Such a method may comprise the following steps:  
     [0307] (i) generating a computer model of a glycosyltransferase ligand binding domain in complex with a ligand;  
     [0308] (ii) replacing one or more groups on the ligand computer model to produce a modified ligand; and  
     [0309] (iii) evaluating the fit of the modified ligand in the ligand binding domain.  
     [0310] The replacement groups could be selected and replaced using a compound construction program which replaces computer representations of chemical groups with groups from a computer database, where the representations of the compounds are defined by structural coordinates.  
     [0311] In an embodiment, a screening method is provided for identifying a ligand of a glycosyltransferase comprising the step of using die structural coordinates or model of a substrate molecule or component thereof, defined in relation to its spatial association with a glycosyltransferase structure or a ligand binding domain, to generate a compound that is capable of associating with the glycosyltransferase or ligand binding domain.  
     [0312] The screening methods of the present invention may be used to identify compounds or entities that associate with a molecule that associates with a glycosyltransferase enzyme (for example, a substrate molecule).  
     [0313] Compounds and entities (e.g. ligands) of a glycosyltransferase identified using the above-described methods may be prepared using methods described in standard reference sources utilized by those skilled in the art. For example, organic compounds may be prepared by organic synthetic methods described in references such as March, 1994, Advanced Organic Chemistry: Reactions, Mechanisms, and Structure, New York, McGraw Hill.  
     [0314] Test compounds and ligands which are identified using a model of the present invention can be screened in assays such as those well known in the art. Screening can be, for example, in vitro, in cell culture, and/or in vivo. Biological screening assays preferably centre on activity-based response models, binding assays (which measure how well a compound binds), and bacterial, yeast and animal cell lines (which measure the biological effect of a compound in a cell). The assays can be automated for high capacity-high throughput screening (HTS) in which large numbers of compounds can be tested to identify compounds with the desired activity. The biological assay, may also be an assay for the ligand binding activity of a compound that selectively binds to the ligand binding domain compared to other enzymes.  
     [0315] The invention contemplates a method for the design of modulators for a glycosyltransferase based on a structure or model of a sugar nucleotide donor (or parts thereof) or an acceptor defied in related to its association with a ligand binding domain.  
     [0316] In accordance with particular aspects of the invention, a method is provided for designing potential inhibitors of a glycosyltransferase, preferably GnT I, GnT V, and/or Core 2L GnT, comprising the step of using one or more (preferably all) of the structural coordinates of uracil, uridine, ribose, pyrophosphate, or UDP of Tables 14, 15 or 16, as follows:  
     [0317] Table 14 for GnT1 Ground State  
     [0318] Table 15 for GntV  
     [0319] Table 16 for core 2L  
     [0320] to generate a compound for associating with a ligand binding domain of a glycosyltransferase that associates with uracil, uridine, ribose, pyrophosphate, or UDP.  
     [0321] To generate a compound for associating with the active site of a glycosyltransferase, the following steps are employed in a particular method of the invention: (a) generating a computer representation of uracil, uridine, or UDP defined by structural coordinates of Tables 14, 15 or 16; (b) searching for molecules in a data base that are structurally or chemically similar to the defined uracil, uridine, or UDP using a searching computer program, or replacing portions of the compound with similar chemical structures from a database using a compound-building computer program.  
     [0322] In another embodiment of the invention, a method is provided for designing potential inhibitors of a glycosyltransferase preferably GnT I, GnT V,. and/or Core 2L GnT, said method comprising the step of using one or more (preferably all) of the structural coordinates of UDP-GlcNAc of Tables 17, 18, or 19 as follows:  
     [0323] Table 17 for GnTI transition state  
     [0324] Table 18 for GnTV  
     [0325] Table 19 for core 2L transition state  
     [0326] to generate a compound for associating with a ligand binding domain of a glycosyltransferase that associates with UDP-GlcNAc.  
     [0327] The following steps are employed in a particular method of the invention: (a) generating a computer representation of UDP-GlcNAc defined by one or more (preferably all) of the structural coordinates of Table 17, 18, or 19 appropriate for a specific glycosyltransferase; (b) searching for molecules in a data base that are structurally or chemically similar to the defined UDP-GlcNAc using a searching computer program, or replacing portions of the compound with similar chemical structures from a database using a compound building computer program.  
     [0328] In another embodiment of the invention, a method is provided for designing potential inhibitors of GnT I, said method comprising the step of using one or more (preferably all) of the structural coordinates of Table 20 for an oligosaccharide acceptor, to generate a compound for associating with a ligand binding domain of a glycosyltransferase that associates with the acceptor.  
     [0329] The following steps are employed in a particular method of the invention: (a) generating a computer representation of an oligosaccharide acceptor defined by the one or more (preferably all) of the structural coordinates of Table 20 appropriate for a specific glycosyltransferase; (b) searching for molecules in a data base that are structurally or chemically similar to the defined oligosaccharide acceptor using a searching computer program, or replacing portions of the compound with similar chemical structures from a database using a compound building computer program.  
     [0330] Potential modulators of glycosyltransferases identified using the above-described methods may be prepared using methods described in standard reference sources utilized by those skilled in the art. For example, organic compounds may be prepared by organic synthetic methods described in references such as March, 1994, Advanced Organic Chemistry: Reactions, Mechanisms, and Structure, New York, McGraw Hill.  
     Ligands/Modulators  
     [0331] The present invention provides a ligand or compound or entity identified by a screening method of the present invention. A ligand or compound may have been designed rationally by using a model according to the present invention. A ligand or compound identified using the screening methods of the invention specifically associate with a target compound. In the present invention the target compound may be a glycosyltransferase or a molecule that is capable of associating with a glycosyltransferase (for example a ligand or substrate molecule). In a preferred embodiment the ligand is capable of binding to the ligand binding domain of a glycosyltransferase.  
     [0332] A ligand or compound identified using a screening method of the invention may act as a “modulator”, i.e. a compound which affects the activity of a glycosyltransferase. A modulator may reduce, enhance or alter the biological function of a glycosyltransferase. For example a modulator may modulate the capacity of the enzyme to transfer a sugar from a nucleotide sugar donor to a specific hydroxyl of various saccharide acceptors that leads to the formation of a new glycosidic linkage. An alteration in biological function may be characterised by a change in specificity. For example, a modulator may cause the enzyme to accept a different substrate molecule, to transfer a different sugar, or to work with a different metal cofactor. In order to exert its function, a modulator commonly binds to a ligand binding domain.  
     [0333] A modulator which is capable of reducing the biological function of the enzyme may also be known as an inhibitor. Preferably an inhibitor reduces or blocks the capacity of the enzyme to form new glycosidic linkages. The inhibitor may mimic the binding of a substrate molecule, for example, it may be a substrate analogue. A substrate analogue may be designed by considering the interactions between the substrate molecule and the enzyme (for example by using information derivable from a model of the invention) and specifically altering one or more groups.  
     [0334] In a highly preferred embodiment, a modulator acts as an inhibitor of a glycosyltransferase and is capable of inhibiting N- or O-glycan biosynthesis.  
     [0335] The present invention also provides a method for modulating the activity of a glycosyltransferase within a cell using a modulator according to the present invention. It would be possible to monitor the expression of N-glycans on the cell surface following such treatment by a number of methods known in the art (for example by detecting expression with an N-and O-glycan specific antibody).  
     [0336] In another preferred embodiment, the modulator modulates the catalytic mechanism of a glycosyltransferase.  
     [0337] A modulator may be an agonist, partial agonist, partial inverse agonist or antagonist of a glycosyltransferase.  
     [0338] The term “agonist” includes any ligand, which is capable of binding to a glycosyltransferse or ligand binding domain thereof, and which is capable of increasing a proportion of active enzyme, resulting in an increased biological response. The term includes partial agonists and inverse agonists.  
     [0339] The term “partial agonist” includes an agonist that is unable to evoke the maximal response of a biological system, even at a concentration sufficient to saturate a specific glycosyltransferase or ligand binding domain thereof.  
     [0340] The term “partial inverse agonist” includes an inverse agonist that evokes a submaximal response to a biological system, even at a concentration sufficient to saturate the specific receptors. At high concentrations, it will diminish the actions of a full inverse agonist.  
     [0341] The invention relates to a glycosyltransferase ligand binding domain antagonist, wherein said ligand binding domain is that defined by the amino acid structural coordinates described herein. For example the ligand may antagonise the inhibition of glycosyltransferase by an inhibitor.  
     [0342] The term “antagonist” includes any agent that reduces the action of another agent, such as an agonist. The antagonist may act at the same site as the agonist (competitive antagonism). The antagonistic action may result from a combination of the substance being antagonised (chemical antagonism) or the production of an opposite effect through a different molecule (functional antagonism or physiological antagonism) or as a consequence of competition for the binding site of an intermediate that links the enzyme to the effect observed (indirect antagonism).  
     [0343] The term “competitive antagonism” refers to the competition between an agonist and an antagonist for a glycosyltransferase or ligand binding domain thereof that occurs when the binding of agonist and antagonist becomes mutually exclusive. This may be because the agonist and antagonist compete for the same binding site or combine with adjacent but overlapping sites. A third possibility is that different sites are involved but that they influence the glycosyltransferase or ligand binding domain in such a way that agonist and antagonist molecules cannot be bound at the same time. If the agonist and antagonist form only short lived combinations with a glycosyltransferase or ligand binding domain thereof so that equilibrium between agonist, antagonist and glycosyltransferase and ligand binding domain thereof is reached during the presence of the agonist, the antagonism will be surmountable over a wide range of concentrations. In contrast, some antagonists, when in close enough proximity to their binding site, may form a stable covalent bond with it and the antagonism becomes insurmountable when no spare ligand binding domain remains.  
     [0344] As mentioned above, an identified ligand or compound may act as a ligand model (for example, a template) for the development of other compounds. A modulator may be a mimetic of a ligand or ligand binding domain. A mimetic of a ligand may compete with a natural ligand for a glycosyltransferase or ligand binding domain thereof, and antagonize a physiological effect of the enzyme in an animal. A mimetic of a ligand may be an organically synthesized compound. A mimetic of a ligand binding domain, may be either a peptide or other biopharmaceutical (such as an organically synthesized compound) that specifically binds to a natural substrate molecule for a glycosyltransferase and antagonize a physiological effect of the enzyme in an animal.  
     [0345] Once a ligand has been optimally selected or designed, substitutions may then be made in some of its atoms or side groups in order to improve or modify its binding properties. Generally, initial substitutions are conservative, i.e., the replacement group will have approximately the same size, shape, hydrophobicity and charge as the original group. It should, of course, be understood that components known in the art to alter conformation should be avoided. Such substituted chemical compounds may then be analyzed for efficiency of fit to a glycosyltransferase ligand binding domain by the same computer methods described above.  
     [0346] Preferably, positions for substitution are selected based on the predicted binding orientation of a ligand to a glycosyltransferase ligand binding domain.  
     [0347] A technique suitable for preparing a modulator will depend on its chemical nature. For example, organic compounds may be prepared by organic synthetic methods described in references such as March, 1994, Advanced Organic Chemistry: Reactions, Mechanisms, and Structure, New York, McGraw Hill. Peptides can be synthesized by solid phase techniques (Roberge J Y et al (1995) Science 269: 202-204) and automated synthesis may be achieved, for example, using the ABI 43 1 A Peptide Synthesizer (Perkin Elmer) in accordance with the instructions provided by the manufacturer. Once cleaved from the resin, the peptide may be purified by preparative high performance liquid chromatography (e.g., Creighton (1983) Proteins Structures and Molecular Principles, W H Freeman and Co, New York N.Y.). The composition of the synthetic peptides may be confirmed by amino acid analysis or sequencing (e.g., the Edman degradation procedure; Creighton, supra).  
     [0348] If a modulator is a nucleotide, or a polypeptide expressable therefrom, it may be synthesized, in whole or in part, using chemical methods well known in the art (see Caruthers M H et al (1980) Nuc Acids Res Symp Ser 215-23, Horn T et al (1980) Nuc Acids Res Symp Ser 225-232), or it may be prepared using recombinant techniques well known in the art.  
     [0349] Direct synthesis of a ligand or mimetics thereof can be performed using various solid-phase techniques (Roberge J Y et al (1995) Science 269: 202-204) and automated synthesis may be achieved, for example, using the ABI 43 1 A Peptide Synthesizer (Perkin Elmer) in accordance with the instructions provided by the manufacturer. Additionally, the amino acid sequences obtainable from the ligand, or any part thereof, may be altered during direct synthesis and/or combined using chemical methods with a sequence from other subunits, or any part thereof, to produce a variant ligand.  
     [0350] In an alternative embodiment of the invention, the coding sequence of a ligand or mimetics thereof may be synthesized, in whole or in part, using chemical methods well known in the art (see Caruthers M H et al (1980) Nuc Acids Res Symp Ser 215-23, Horn T et al (1980) Nuc Acids Res Symp Ser 225-232).  
     [0351] A wide variety of host cells can be employed for expression of the nucleotide sequences encoding a ligand of the present invention. These cells may be both prokaryotic and eukaryotic host cells. Suitable host cells include bacteria such as  E. coli , yeast, filamentous fungi, insect cells, mammalian cells, typically immortalized, e.g., mouse, CHO, human and monkey cell lines and derivatives thereof. Preferred host cells are able to process the expression products to produce an appropriate mature polypeptide. Processing includes but is not limited to glycosylation, ubiquitination, disulfide bond formation and general post-translational modification.  
     [0352] In an embodiment of the present invention, the ligand may be a derivative of, or a chemically modified ligand. The term “derivative” or “derivatised” as used herein includes the chemical modification of a ligand.  
     [0353] A chemical modification of a ligand and/or a key amino acid residue of a ligand binding domain of the present invention may either enhance or reduce hydrogen bonding interaction, charge interaction, hydrophobic interaction, Van Der Waals interaction or dipole interaction between the ligand and the key amino acid residue(s) of a glycosyltransferase ligand binding domain.  
     [0354] Preferably such modifications involve the addition of substituents onto a test compound such that the substituents are positioned to collide or to bind preferentially with one or more amino acid residues that correspond to the key amino acid residues of a glycosyltransferase ligand binding domain. Typical modifications may include, for example, the replacement of a hydrogen by a halo group, an alkyl group, an acyl group or an amino group.  
     [0355] The invention also relates to classes of modulators of a glycosyltransferase based on the structure and shape of a substrate, defined in relation to the substrate molecule&#39;s spatial association with a glycosyltransferase structure of the invention or part thereof. Therefore, a modulator may comprise a substrate molecule having the shape or structure, preferably the structural coordinates, of a substrate molecule in an active site or ligand binding domain of a reaction catalyzed by a glycosyltransferase.  
     Modulators Based on the 3D Structure of a Nucleotide Sugar Donor  
     [0356] One class of modulators (i.e. inhibitors) of a glycosyltransferase, preferably GnT I, GnT V, and/or Core 2L GnT, comprise the structure of uracil, uridine, ribose, pyrophosphate, or UDP with one or more (preferably all) of the structural coordinates of uracil, uridine, ribose, pyrophosphate, or UDP of Tables 14, 15 or 16 as follows:  
     [0357] Table 14 for Gnt1 Ground State  
     [0358] Table 15 for GnTV  
     [0359] Table 16 for core 2L  
     [0360] In an embodiment, the invention provides inhibitors of a glycosyltransferase, preferably GnT I, GnT V. and/or Core 2L GnT, comprising the structure of UDP-GlcNAc and having one or more (preferably all) of the structural coordinates of UDP-GlcNAc of Tables 17, 18, or 19 as follows:  
     [0361] Table 17 for GnT1 transition state  
     [0362] Table 18 for GnTV,  
     [0363] Table 19 for core 2L  
     [0364] Another class of modulators defined by the invention are compounds of the Formula I having the structural coordinates of uracil of Table 14, 15 or 16, preferably the first conformation in each Table:  
                 
 
     [0365] wherein R 1  and R 2  are each independently hydrogen, alkyl, cycloalkyl, alkenyl, alkynyl, heterocyclic rings, aryl, alkoxy, aryloxy, hydroxyl, thiol, thioaryl, amino, halogen, carboxylic acid or esters or thioesters thereof, amines, sulfate, sulfonic or sulfinic acid or esters thereof, phosphate, pyrophophate, gallic acid, phosphonates, thioamide, and —OR 10  where R 10  is alkyl, cycloalkyl, alkenyl, alkynyl, or heterocyclic ring;  
     [0366] and salts and optically active and racemic forms of a compound of the formula I.  
     [0367] Yet another class of modulators defined by the invention are compounds of the formula II having the structural coordinates of uridine of Table 14, 15, or 16, preferably, the first conformation in each Table:  
                 
 
     [0368] wherein R 1 , R 2 , R 3 , R4, and R 5  are each independently hydrogen, alkyl, cycloalkyl, alkenyl, alkynyl, heterocyclic rings, aryl, alkoxy, aryloxy, hydroxyl, thiol, thioaryl, amino, halogen, carboxylic acid or esters or thioesters thereof, amines, sulfate, sulfonic or sulfinic acid or esters thereof, phosphate, pyrophosphate, gallic acid, phosphonates, thioamide, and —OR 10  where R 10  is alkyl, cycloalkyl, alkenyl, alkynyl, or heterocyclic ring,  
     [0369] and salts and optically active and racemic forms of a compound of the formula II.  
     [0370] Yet another class of modulators identified by the invention are compounds of the formula III having the structural coordinates of UDP of Tables 14, 15, or 16, preferably the first conformation in each Table:  
                 
 
     [0371] wherein R 1 , R 2 , R 3 , R, R 5 , and R 6  are each independently hydrogen, alkyl, cycloalklyl, alkenyl, alkynyl, heterocyclic rings, aryl, alkoxy, aryloxy, hydroxyl, thiol, thioaryl, amino, halogen, carboxylic acid or esters or thioesters thereof, amines, sulfate, sulfonic or sulfinic acid or esters thereof, phosphate, gallic acid, phosphonates, thioamide, and —OR 10  where R 10  is alkyl, cycloalkyl, alkenyl, alkynyl, or heterocyclic ring, R 6  may be a monosaccharide or disaccharide, preferably a monosaccharide, including GlcNAc, glucose, and mannose, and salts and optically active and racemic forms of a compound of the formula III.  
     [0372] Yet another class of modulators are compounds of the formula IV having the structural coordinates of UDP-GlcNAc of Table 17, 18, or 19, preferably the first conformation in each Table:  
                 
 
     [0373] wherein R 1 , R 2 , R 3 , R 4 , and R 5  are each independently hydrogen, alkyl, cycloalkyl, alkenyl, alkynyl, heterocyclic rings, aryl, alkoxy, aryloxy, hydroxyl, thiol, thioaryl, amino, halogen, carboxylic acid or esters or thioesters thereof, amines, sulfate, sulfonic or sulfinic acid or esters thereof, phosphate, gallic acid, phosphonates, thioamide, and —OR 10  where R 10  is alkyl, cycloalkyl, alkenyl, alkynyl, or heterocyclic ring,  
     [0374] and salts and optically active and racemic forms of a compound of the formula IV.  
     [0375] One or more of R 1 , R 2 , R 3 , R4, R 5 , and/or R6, alone or together, which contain available functional groups as described herein, may be substituted with for example one or more of the following: alkyl, alkoxy, hydroxyl, aryl, cycloalkyl, alkenyl, alkynyl, thiol, thioalkyl, thioaryl, amino, or halo. The term “one or more” used herein preferably refers to from 1 to 2 substituents.  
     [0376] Modulators (e.g. inhibitors) are also contemplated that have the structure of an acceptor of a glycosyltransferase, and are characterized by the structural coordinates of an acceptor for a glycosyltransferase of Table 20. The acceptor may have the structure as shown in FIG. 19A or 33. Functional groups in the acceptor structure may be substituted with for example, alkyl, alkoxy, hydroxyl, aryl, cycloalkyl, alkenyl, alkynyl, thiol, thioalkyl, thioaryl, amino, or halo, or they may be modified using techniques known in the art.  
     Modulators Derived From the Transition State Sugar Binding Cavity  
     [0377] A class of modulators defined by the invention are compounds comprising the structural coordinates of GlcNAc in the transition state of a reaction catalyzed by a glycosyltransferase, preferably Core 2 GnT-L and GnT-I. The GlcNAc has a half chair or distorted chair conformation, a partial double bond between C1 and 05, and a hybridization Sp 2  at C1.  
     [0378] Yet another class of modulators defined by the invention are compounds comprising a pyrophosphate group directly or indirectly linked to GlcNAc having the structural coordinates of GlcNAc in the transition state of a reaction catalyzed by a glycosyltransferase, preferably Core 2 GnT-L and GnT-I. The GlcNAc component has a half chair or distorted chair conformation, a partial double bond between Cl and 05, and a hybridization Sp2 at C1. The distance between the pyrophosphate group and the GlcNAc is about 1.9 to 3.5 Å, preferably 2.2 to 3.0 Å.  
     [0379] The compounds may comprise analogues and derivatives of GlcNAc or the pyrophosphate group. For example, reactive groups of the GlcNAc or pyrophosphate group may be modified or they may be substituted with alkyl, cycloalkyl, alkenyl, alkynyl, heterocyclic rings, aryl, alkoxy, aryloxy, hydroxyl, thiol, thioaryl, amino, halogen, carboxylic acid or esters or thioesters thereof (e.g. —CH 2 OH), amines, sulfate, sulfonic or sulfinic acid or esters thereof, phosphate, gallic acid, phosphonates, thioamide, and —OR 12  where R 12  is alkyl, cycloalkyl, alkenyl, alkynyl, or a heterocyclic ring. The GlcNAc and pyrophosphate may be linked via any molecules suitable for linking a sugar and phosphate group.  
     [0380] The present invention contemplates all optical isomers and racemic forms thereof of the compounds (modulators) of the invention described herein, and the formulas of the compounds shown herein are intended to encompass all possible optical isomers of the compounds so depicted.  
     [0381] The present invention also contemplates salts and esters of the compounds (modulators) of the invention described herein. In particular, the present invention includes pharmaceutically acceptable salts. By pharmaceutically acceptable salts is meant those salts which are suitable for use in contact with the tissues of humans and lower animals without undue toxicity, irritation, allergic response and the like, and are commensurate with a reasonable benefit/risk ratio. Pharmaceutically acceptable salts are well known in the art and are described for example, in S. M. Berge, et al., J. Pharmaceutical Sciences, 1977, 66:1-19.  
     Peptide Modulators Derived From the Loop Structure of a Glycosyltransferase  
     [0382] The invention provides peptides that are derived from the loop structure of a glycosyltransferase. For example, peptides of the invention include the amino acids EER, HVNT, or VSHG that bind to a pyrophosphate group of a sugar nucleotide donor. Other proteins containing these binding domain sequences may be identified with a protein homology search, for example by searching available databases such as GenBank or SwissProt and various search algorithms and/or programs may be used including FASTA, BLAST (available as a part of the GCG sequence analysis package, University of Wisconsin, Madison, Wis.), or ENTREZ (National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Bethesda, Md.).  
     [0383] In accordance with an embodiment of the invention, specific peptides are contemplated that mediate the association of the loop structure of a Core 2 transferase and a pyrophosphate group of a sugar nucleotide donor for the Core 2 transferase. In particular, a peptide of the following formula is provided which interferes with the association of the loop structure of a Core 2 transferase and a pyrophosphate group of a sugar nucleotide donor for the Core 2 transferase: 
     X-X 1 X 2 -X 3 -X 4   
     [0384] wherein X represents 0 to 70, preferably 0 to 50 amino acids, more preferably 2 to 20 amino acids, X 1  and X 2  independently represent an amino acid with a charged polar group, preferably Glu, Asp, Asn, or Gin, X 3  represents a basic amino acid, preferably Arg, His, or Lys, and X 4  represents 0 to 70, preferably 0 to 50 amino acids, more preferably 2 to 20 amino acids. In specific embodiments, X 1  and X 2  are Glu, and X 3  is Arg.  
     [0385] In an embodiment of the present invention a peptide is provided where X represents X 5 —SHK where X 5  represents 0 to 70, preferably 0 to 50 amino acids, more preferably 2 to 20 amino acids, or X 4  represents X 6 -NRKRYE where X 6  represents 0 to 70, preferably 0 to 50 amino acids, more preferably 2 to 20 amino acids  
     [0386] Preferred peptides of the invention include SHKEERNRKRYE, SHKDERNRKRYE, SHKEDRNRNYE, SHKEENNRKRYE, SHKDDRNRKRYE, and SHKNERNRKRYE.  
     [0387] In accordance with another embodiment of the invention, specific peptides are contemplated that mediate the association of the loop structure of a GnT-I to V transferase and a pyrophosphate group of a sugar nucleotide donor for the transferase. In particular, a peptide of the following formula is provided which interferes with the association of the loop structure of a GnT-I to V transferase and a pyrophosphate group of a sugar nucleotide donor for the transferase: 
     X 7 -X 8 -X 9 -X 10 -X 11 -X 12   
     [0388] wherein X 7  represents 0 to 70, preferably 0 to 50 amino acids, more preferably 2 to 20 amino acids, X8 represents Val or His, X 9  represents Val or Ser, X 10  represents Asn, or His, X 11  represents Thr or Gly, and X 12  represents 0 to 70, preferably 0 to 50 amino acids, more preferably 2 to 20 amino acids.  
     [0389] In an embodiment of the present invention a peptide is provided where X 7  represents X 13 -FIGRP or X 13 -GRKG where X 13  represents 0 to 70, preferably 0 to 50 amino acids, more preferably 2 to 20 amino acids or X 12  represents X 14 -DLN or X 14 —QFF, where X 14  represents 0 to 70, preferably 0 to 50 amino acids, 20 amino acids.  
     [0390] Preferred peptides of the invention include FIGRPHVNTDLN, and GRKGVSHGQFF.  
     [0391] All of the peptides of the invention, as well as molecules substantially homologous, complementary or otherwise functionally or structurally equivalent to these peptides may be used for purposes of the present invention. In addition to full-length peptides of the invention, truncations of the peptides are contemplated in the present invention. Truncated peptides may comprise peptides of about 7 to 10 amino acid residues  
     [0392] The truncated peptides may have an amino group (—NH2), a hydrophobic group (for example, carbobenzoxyl, dansyl, or T-butyloxycarbonyl), an acetyl group, a 9-fluorenylmethoxy-carbonyl (PMOC) group, or a macromolecule including but not limited to lipid-fatty acid conjugates, polyethylene glycol, or carbohydrates at the amino terminal end. The truncated peptides may have a carboxyl group, an amido group, a T-butyloxycarbonyl group, or a macromolecule including but not limited to lipid-fatty acid conjugates, polyethylene glycol, or carbohydrates at the carboxy terminal end.  
     [0393] The peptides of the invention may also include analogs of a peptide of the invention and/or truncations of a peptide, which may include, but are not limited to a peptide of the invention containing one or more amino acid insertions, additions, or deletions, or both. Analogs of a peptide of the invention exhibit the activity characteristic of a peptide e.g. interference with the interaction of a loop structure of a glycosyltransferase and a pyrophosphate of a sugar nucleotide donor, and may further possess additional advantageous features such as increased bioavailability, stability, or reduced host immune recognition. One or more amino acid insertions may be introduced into a peptide of the invention. Amino acid insertions may consist of a single amino acid residue or sequential amino acids.  
     [0394] One or more amino acids, preferably one to five amino acids, may be added to the right or left termini of a peptide of the invention. Deletions may consist of the removal of one or more amino acids, or discrete portions from the peptide sequence. The deleted amino acids may or may not be contiguous. The lower limit length of the resulting analog with a deletion mutation is about 7 amino acids.  
     [0395] It is anticipated that if amino acids are inserted or deleted in sequences outside an X 1 -X 2 -X 3  or X 8 -X  9 -X 10 -X 11  sequence that the resulting analog of the peptide will exhibit the activity of a peptide of the invention.  
     [0396] The invention also includes a peptide conjugated with a selected protein, or a selectable marker (see below) to produce fusion proteins.  
     [0397] The peptides of the invention may be prepared using recombinant DNA methods. Accordingly, nucleic acid molecules which encode a peptide of the invention may be incorporated in a known manner into an appropriate expression vector which ensures good expression of the peptide. Possible expression vectors include but are not limited to cosmids, plasmids, or modified viruses so long as the vector is compatible with the host cell used. The expression vectors contain a nucleic acid molecule encoding a peptide of the invention and the necessary regulatory sequences for the transcription and translation of the inserted protein-sequence. Suitable regulatory sequences may be obtained from a variety of sources, including bacterial, fungal, viral, mammalian, or insect genes. (For example, see the regulatory sequences described in Goeddel, Gene Expression Technology: Methods in Enzymology 185, Academic Press, San Diego, Calif. (1990). Selection of appropriate regulatory sequences is dependent on the host cell chosen, and may be readily accomplished by one of ordinary skill in the art. Other sequences, such as an origin of replication, additional DNA restriction sites, enhancers, and sequences conferring inducibility of transcription may also be incorporated into the expression vector.  
     [0398] The recombinant expression vectors may also contain a selectable marker gene which facilitates the selection of transformed or transfected host cells. Suitable selectable marker genes are genes encoding proteins such as G418 and hygromycin which confer resistance to certain drugs, β-galactosidase, chloramphenicol acetyltransferase, firefly luciferase, or an immunoglobulin or portion thereof such as the Fc portion of an immunoglobulin preferably IgG. The selectable markers may be introduced on a separate vector from the nucleic acid of interest encoding a peptide of the invention.  
     [0399] The recombinant expression vectors may also contain genes that encode a fusion portion which provides increased expression of the recombinant peptide; increased solubility of the recombinant peptide; and/or aid in the purification of the recombinant peptide by acting as a ligand in affinity purification. For example, a proteolytic cleavage site may be inserted in the recombinant peptide to allow separation of the recombinant peptide from the fusion portion after purification of the fusion protein. Examples of fusion expression vectors include pGEX (Amrad Corp., Melbourne, Australia), pMAL (New England Biolabs, Beverly, Mass.) and pRIT5 (Pharmacia, Piscataway, N.J.) which fuse glutathione S-transferase (GST), maltose E binding protein, or protein A, respectively, to the recombinant protein.  
     [0400] Recombinant expression vectors may be introduced into host cells to produce a transformant host cell. Transformant host cells include prokaryotic and eukaryotic cells which have been transformed or transfected with a recombinant expression vector of the invention. The terms “transformed with”, “transfected with”, “transformation” and “transfection” are intended to include the introduction of nucleic acid (e.g. a vector) into a cell by one of many techniques known in the art. For example, prokaryotic cells can be transformed with nucleic acid by electroporation or calcium-chloride mediated transformation. Nucleic acid can be introduced into mammalian cells using conventional techniques such as calcium phosphate or calcium chloride co-precipitation, DEAE-dextran-mediated transfection, lipofectin, electroporation or microinjection. Suitable methods for transforming and transfecting host cells may be found in Sambrook et al. (Molecular Cloning: A Laboratory Manual, 2nd Edition, Cold Spring Harbor Laboratory press (1989)), and other laboratory textbooks.  
     [0401] Suitable host cells include a wide variety of prokaryotic and eukaryotic host cells. For example, the peptides of the invention may be expressed in bacterial cells such as  E. coli , insect cells (using baculovirus), yeast cells or mammalian cells. Other suitable host cells can be found in Goeddel, Gene Expression Technology: Methods in Enzymology 185, Academic Press, San Diego, Calif. (1991).  
     [0402] The peptides of the invention may be synthesized by chemical synthesis using solid phase peptide synthesis. These methods employ either solid or solution phase synthesis methods (see for example, J. M. Stewart, and J. D. Young, Solid Phase Peptide Synthesis,  2 nd Ed., Pierce Chemical Co., Rockford Ill. (1984) and G. Barany and R B. Merrifield, The Peptides: Analysis Synthesis, Biology editors E. Gross and J. Meienhofer Vol. 2 Academic Press, New York, 1980, pp. 3-254 for solid phase synthesis techniques; and M Bodansky, Principles fo Peptide Synthesis, Springer-Verlag, Berlin 1984, and E. Gross and J. Meienhofer, Eds., The Peptides: Analysis, Synthesis, Biologu, suprs, Vol 1, for classical solution synthesis).  
     [0403] N-terminal or C-terminal fusion proteins comprising a peptide of the invention conjugated with other molecules may be prepared by fusing, through recombinant techniques, the N-terminal or C-terminal of the peptide, and the sequence of a selected protein or selectable marker with a desired biological function. The resultant fusion proteins contain the peptide fused to the selected protein or marker protein as described herein. Examples of proteins which may be used to prepare fusion proteins include immunoglobulins, glutathione-S-transferase (GST), hemagglutinin (HA), and truncated myc.  
     [0404] Cyclic derivatives of the peptides of the invention are also part of the present invention. Cyclization may allow the peptide to assume a more favorable conformation for association with a ligand binding domain. Cyclization may be achieved using techniques known in the art. For example, disulfide bonds may be formed between two appropriately spaced components having free sulfhydryl groups, or an amide bond may be formed between an amino group of one component and a carboxyl group of another component. Cyclization may also be achieved using an azobenzene-containing amino acid as described by Ulysse, L., et al., J. Am. Chem. Soc. 1995, 117, 8466-8467. The side chains of Tyr and Asn may be linked to form cyclic peptides. The components that form the bonds may be side chains of amino acids, non-amino acid components or a combination of the two. In aspects of the invention, cyclic peptides may have a beta-turn in the right position. Beta-turns may be introduced into the peptides of the invention by adding the amino acids Pro-Gly at the right position.  
     [0405] It may be desirable to produce a cyclic peptide that is more flexible than the cyclic peptides containing peptide bond linkages as described above. A more flexible peptide may be prepared by introducing cysteines at the right and left position of the peptide and forming a disulphide bridge between the two cysteines. The peptide is more flexible as a result of the length of the disulfide linkage and the smaller number of hydrogen bonds in the beta-sheet portion. The relative flexibility of a cyclic peptide can be determined by molecular dynamics simulations.  
     [0406] Peptide mimetics may be designed based on information obtained by systematic replacement of L-amino acids by D-amino acids, replacement of side chains with groups having different electronic properties, and by systematic replacement of peptide bonds with amide bond replacements. Local conformational constraints can also be introduced to determine conformational requirements for activity of a candidate peptide mimetic. The mimetics may include isosteric amide bonds, or D-amino acids to stabilize or promote reverse turn conformations and to help stabilize the molecule. Cyclic amino acid analogues may be used to constrain amino acid residues to particular conformational states. The mimetics can also include mimics of inhibitor peptide secondary structures. These structures can model the 3-dimensional orientation of amino acid residues into the known secondary conformations of proteins. Peptoids may also be used which are oligomers of N-substituted amino acids and can be used as motifs for the generation of chemically diverse libraries of novel molecules.  
     [0407] Combined with certain formulations, peptides can be effective intracellular agents. However, in order to increase the efficacy of peptides, a fusion peptide can be prepared comprising a second peptide which promotes “transcytosis”, e.g. uptake of the peptide by epithelial cells. To illustrate, a peptide of the invention can be provided as part of a fusion polypeptide with all or a fragment of the N-terminal domain of the HIV protein Tat, e.g. residues 1-72 of Tat or a smaller fragment thereof which can promote transcytosis. In other embodiments, a peptide of the invention can be provided as a fusion polypeptide with all or a portion of an antennapedia protein. To further illustrate, a peptide of the invention can be provided as a chimeric peptide which includes a heterologous peptide sequence (“internalizing peptide”) which drives the translocation of an extracellular form of a peptide sequence across a cell membrane in order to facilitate intracellular localization of the peptide.  
     [0408] The peptides may be developed using a biological expression system. The use of these systems allows the production of large libraries of random peptide sequences and the screening of these libraries for peptide sequences that bind to the loop structure. Libraries may be produced by cloning synthetic DNA that encodes random peptide sequences into appropriate expression vectors. (see Christian et al 1992, J. Mol. Biol. 227:711; Devlin et al, 1990 Science 249:404; Cwirla et al 1990, Proc. Natl. Acad, Sci. USA, 87:6378). Libraries may also be constructed by concurrent synthesis of overlapping peptides (see U.S. Pat. No. 4,708,871).  
     [0409] Peptides of the invention may be used to identify lead compounds for drug development. The structure of the peptides described herein can be readily determined by a number of methods such as NMR and X-ray crystallography. A comparison of the structures of peptides similar in sequence, but differing in the biological activities they elicit in target molecules can provide information about the structure-activity relationship of the target. Information obtained from the examination of structure-activity relationships can be used to design either modified peptides, or other small molecules or lead compounds which can be tested for predicted properties as related to the target molecule (i.e. glycosyltranaferases or ligand binding domain thereof). The activity of the lead compounds can be evaluated using, assays similar to those described herein.  
     [0410] Information about structure-activity relationships may also be obtained from co-crystallization studies. In these studies, a peptide with a desired activity is crystallized in association with a target molecule, and the X-ray structure of the complex is determined. The structure can then be compared to the structure of the target molecule in its native state, and information from such a comparison may be used to design compounds expected to possess desired activities.  
     [0411] The peptides of the invention may be used to prepare antibodies. Conventional methods can be used to prepare the antibodies.  
     [0412] The peptides and antibodies specific for the peptides of the invention may be labelled using conventional methods with various enzymes, fluorescent materials, luminescent materials and radioactive materials. Suitable enzymes, fluorescent materials, luminescent materials, and radioactive material are well known to the skilled artisan. Antibodies and labeled antibodies specific for the peptides of the invention may be used to screen for proteins containing loop structures or they may be used to modulate the activity of a glycosyltransferase.  
     [0413] Computer modelling techniques known in the art may also be used to observe the interaction of a peptide of the invention, and truncations and analogs thereof with a pyrophosphate of a sugar nucleotide donor (for example, Homology Insight 11 and Discovery available from BioSym/Molecular Simulations, San Diego, Calif., U.S.A.). If computer modelling indicates a strong interaction, the peptide can be synthesized and tested for its ability to interfere with the binding of the molecules of a complex discussed herein.  
     [0414] The present invention also contemplates salts and esters of the peptides of the invention. In particular, the present invention includes pharmaceutically acceptable salts. By pharmaceutically acceptable salts is meant those salts which are suitable for use in contact with the tissues of humans and lower animals without undue toxicity, irritation, allergic response and the like, and are commensurate with a reasonable benefit/risk ratio. Pharmaceutically acceptable salts are well known in the art and are described for example, in S. M. Berge, et al., J. Pharmaceutical Sciences, 1977, 66:1-19.  
     [0415] The peptides of the invention may be converted into pharmaceutical salts by reacting with inorganic acids such as hydrochloric acid, sulfuric acid, hydrobromic acid, phosphoric acid, etc., or organic acids such as formic acid, acetic acid, propionic acid, glycolic acid, lactic acid, pyruvic acid, oxalic acid, succinic acid, malic acid, tartaric acid, citric acid, benzoic acid, salicylic acid, benezenesulfonic acid, and toluenesulfonic acids.  
     Compositions and Methods of Treatment  
     [0416] A secondary, tertiary, or quantemary glycosyltransferase structure or models of the invention and the modulators identified using the methods of the invention may be used to modulate the biological activity of a glycosyltransferase in a cell, including modulating a pathway in a cell regulated by the glycosyltransferase or modulating a glycosyltransferase with inappropriate activity in a cellular organism.  
     [0417] The modulators can be administered for prophylactic and/or therapeutic treatments. In therapeutic applications, compositions are administered to a patient already suffering from a condition, in an amount sufficient to cure or at least alleviate the symptoms of the disease and its complications. In prophylactic applications, modulators are administered to a patient susceptible to or otherwise at risk of a particular condition.  
     [0418] Cellular assays, as well as animal model assays in vivo, may be used to test the activity of a potential modulator of a glycosyltransferase as well as diagnose a disease associated with inappropriate glycosyltransferase activity. In vivo assays are also useful for testing the bioactivity of a potential modulator designed by the methods of the invention.  
     [0419] The modulators (e.g. inhibitors) identified using the methods of the invention can be useful in the treatment and prophylaxis of tumor growth and metastasis of tumors. Anti-metastatic effects of inhibitors can be demonstrated using a lung colonization assay. For example, melanoma cells treated with an inhibitor may be injected into mice and the ability of the melanoma cells to colonize the lungs of the mice may be examined by counting tumor nodules on the lungs after death. Suppression of tumor growth in mice by the inhibitor administered orally or intravenously may be examined by measuring tumor volume.  
     [0420] An inhibitor identified using the invention can have particular application in the prevention of tumor recurrence after surgery i.e. as an adjuvant therapy.  
     [0421] An inhibitor can be especially useful in the treatment of various forms of neoplasia such as leukemias, lymphomas, melanomas, adenomas, sarcomas, and carcinomas of solid tissues in patients. In particular, inhibitors can be used for treating malignant melanoma, pancreatic cancer, cervico-uterine cancer, ovarian cancer, cancer of the kidney such as metastatic renal cell carcinoma, stomach, lung, rectum, breast, bowel, gastric, liver, thyroid, head and neck cancers such as unresectable head and neck cancers, lymphangitis carcinamatosis, cancers of the cervix, breast, salivary gland, leg, tongue, lip, bile duct, pelvis, mediastinum, urethra, bronchogenic, bladder, esophagus and colon, non-small cell lung cancer, and Kaposi&#39;s Sarcoma which is a form of cancer associated with HIV-infected patients with Acquired Immune Deficiency Syndrome (AIDS). The inhibitors may also be used for other anti-proliferative conditions such as bacterial and viral infections, in particular AIDS.  
     [0422] An inhibitor identified in accordance with the present invention can be used to treat immunocompromised subjects. For example, they can be used in a subject infected with HIV, or other viruses or infectious agents including bacteria, fungi, and parasites, in a subject undergoing bone marrow transplants, and in subjects with chemical or tumor-induced immune suppression.  
     [0423] Inhibitors may be used as hemorestorative agents and in particular to stimulate bone marrow cell proliferation, in particular following chemotherapy or radiotherapy. The myeloproliferative activity of an inhibitor of the invention may be determined by injecting the inhibitor into mice, sacrificing the mice, removing bone marrow cells and measuring the ability of the inhibitor to stimulate bone marrow proliferation by directly counting bone marrow cells and by measuring clonogenic progenitor cells in methylcellulose assays. The inhibitors can also be used as chemoprotectants and in particular to protect mucosal epithelium following chemotherapy.  
     [0424] An inhibitor identified in accordance with the invention also may be used as an antiviral agent in particular on membrane enveloped viruses such as retroviruses, influenza viruses, cytomegaloviruses and herpes viruses. A small molecule inhibitor can also be used to treat bacterial, fungal, and parasitic infections. For example, a small molecule inhibitor can be used to prevent or treat infections caused by the following: Neisseria species such as  Neisseria meningitidis , and  N. gonorrheae ; Chlamydia species such as  Chlamydia pneumoniae, Chlamydia psittaci, Chlamydia trichomatis; Escherichia coli , Haemophilus species such as  Haemophilus influenza; Yersinia enterocolitica ; Salmonella species such as  S. typhimurium ; Shigella species such as  Shigella flexneri ; Streptococcus species such as  S. agalactiae  and  S. pneumoniae ; Bacillus species such as  Bacillus subtilis; Branhamella catarrhalis; Borrelia burgdorfer; Pseudomonas aeruginosa; Coxiella burnetti ; Campylobacter species such as  C.hyoilei; Helicobacter pylori ; and, Klebsiella species such as  Klebsiella pneumoniae.    
     [0425] An inhibitor can also be used in the treatment of inflammatory diseases such as rheumatoid arthritis, asthma, inflammatory bowel disease, and atherosclerosis. In particular, an inhibitor of core 2L may be used in the treatment of inflammatory diseases.  
     [0426] An inhibitor can also be used to augment the anti-cancer effects of agents such as interleukin-2 and poly-IC, to augment natural killer and macrophage tumoricidal activity, induce cytokine synthesis and secretion, enhance expression of LAK and HLA class I specific antigens; activate protein kinase C, stimulate bone marrow cell proliferation including hematopoietic progenitor cell proliferation, and increase engraftment efficiency and colony-forming unit activity, to confer protection against chemotherapy and radiation therapy (e.g. chemoprotective and radioprotective agents), and to accelerate recovery of bone marrow cellularity particularly when used in combination with chemical agents commonly used in the treatment of human diseases including cancer and acquired immune deficiency syndrome (AIDS). For example, an inhibitor can be used as a chemoprotectant in combination with anti-cancer agents including doxorubicin, 5-fluorouracil, cyclophosphamide, and methotrexate, and in combination with isoniazid or NSAID.  
     [0427] The present invention thus provides a method for treating the above-mentioned conditions in a subject comprising administering to a subject an effective amount of a modulator identified using the methods of the invention. The invention also contemplates a method for stimulating or inhibiting tumor growth or metastasis in a subject comprising administering to a subject an effective amount of a modulator identified using the methods of the invention. The invention further contemplates the use of a modulator to treat the above-mentioned conditions in a subject.  
     [0428] The invention still further relates to a pharmaceutical composition which comprises a glycosyltransferase structure of the invention or a ligand binding domain thereof (e.g. a loop structure, a hydrophobic pocket), or a modulator identified using the methods of the invention in an amount effective to regulate one or more of the above-mentioned conditions (e.g. tumor growth or metastasis) and a pharmaceutically acceptable carrier, diluent or excipient. The invention contemplates the use of a modulator in the preparation of a pharmaceutical composition.  
     [0429] The compositions of the invention are administered to subjects in a biologically compatible form suitable for pharmaceutical administration in vivo. By “biologically compatible form suitable for administration in vivo” is meant a form of the protein to be administered in which any toxic effects are outweighed by the therapeutic effects of the protein. The terms “subject” or “individual” are intended to include mammals and includes humans, dogs, cats, mice, rats, and transgenic species thereof. Administration of a therapeutically active amount of the pharmaceutical compositions of the present invention is defined as an amount effective, at dosages and for periods of time necessary to achieve the desired result. For example, a therapeutically active amount of a three dimensional glycosyltransferase structure of the invention or modulators of the invention may vary according to factors such as the condition, age, sex, and weight of the individual. Dosage regimes may be adjusted to provide the optimum therapeutic response. For example, several divided doses may be administered daily or the dose may be proportionally reduced as indicated by the exigencies of the therapeutic situation.  
     [0430] The active compound may be administered in a convenient manner such as by injection (subcutaneous, intravenous, etc.), oral administration, inhalation, transdermal application, or intracerebral administration.  
     [0431] A pharmaceutical composition of the invention can be administered to a subject in an appropriate carrier or diluent, co-administered with enzyme inhibitors or in an appropriate carrier such as microporous or solid beads or liposomes. The term “pharmaceutically acceptable carrier” as used herein is intended to include diluents such as saline and aqueous buffer solutions. Liposomes include water-in-oil-in-water emulsions as well as conventional liposomes (Strejan et al., (1984) J. Neuroimmunol 7:27). The active compound may also be administered parenterally or intraperitoneally. Dispersions can also be prepared in glycerol, liquid polyethylene glycols, and mixtures thereof and in oils. Under ordinary conditions of storage and use, these preparations may contain a preservative to prevent the growth of microorganisms. Depending on the route of administration, the active compound may be coated to protect the compound from the action of enzymes, acids, and other natural conditions which may inactivate the compound.  
     [0432] Therapeutic administration of polypeptides may also be accomplished using gene therapy. A nucleic acid including a promoter operatively linked to a heterologous polypeptide may be used to produce high-level expression of the polypeptide in cells transfected with the nucleic acid. DNA or isolated nucleic acids may be introduced into cells of a subject by conventional nucleic acid delivery systems. Suitable delivery systems include liposomes, naked DNA, and receptor-mediated delivery systems, and viral vectors such as retroviruses, herpes viruses, and adenoviruses.  
     [0433] The therapeutic efficacy and safety of a modulator or composition of the invention can be determined by standard pharmaceutical procedures in cell cultures or animal models. Therapeutic efficacy and toxicity may be determined by standard pharmaceutical procedures in cell cultures or with experimental animals, such as by calculating the ED 50  (the dose therapeutically effective in 50% of the population) or LD 50  (the dose lethal to 50% of the population) statistics. The therapeutic index is the dose ratio of therapeutic to toxic effects and it can be expressed as the ED 50 /LD 50  ratio. Pharmaceutical compositions which exhibit large therapeutic indices are preferred.  
     EXAMPLES  
     [0434] The following non-limiting examples illustrate the invention:  
     Example 1  
     Model and Computational Procedures  
     [0435] The structural model used in this investigation to analyze the GlcNAc transfer by an N-acetylglucosaminyltransferase enzymatic mechanism computationally consists of all the essential molecules or their fragments, assumed to be involved in the enzymatic mechanism (FIG. 37). The reaction site model contains a complete sugar-donor molecule, UDP-GlcNAc, a hydroxyl group of the oligosaccharide-acceptor modeled by methanol, a divalent metal cofactor modeled by Mg 2+ , as well as the essential parts of the catalytic acid (A) and catalytic base (B) represented by acetic acid and acetate molecules. Such a model of the active site allows all the required electronic rearrangements occurring during the enzymatic reaction such as the proton transfers between the active site components and the substrates. This model consists of 86 atoms and has an overall charge of minus one. In the construction of this model, the relative position of the different participants was an important issue that could not be restricted by the usual means of crystallographic data since no structure of a N-acetylglucosaminyltransferase complexed with the entire UDP-GlcNAc substrate was available. As a consequence, the conformation of the UDP-GlcNAc used in the model is based on previous extensive calculations on sugar-phosphate and diphosphate models (23-25). The two catalytic amino acids present in the model were placed in an arrangement that emulates their orientation in the active site of inverting glycosyl hydrolases (16) where the two carboxylates are located 6.5 Å to 9.5 Å apart. In the model, the two amino acids are located about 5.0 Å away from the anomeric carbon C1. The methanol oxygen atom Oa, representing the reactive hydroxyl of the sugar-acceptor, was initially placed at 3.0 Å from the anomeric carbon C1 and at 3.0 Å from the oxygen OB of the amino acid noted B on FIG. 37. Geometrical constraints applied to fix the relative position of the different components are another important element to consider in building a physically meaningful model. Because the whole structure of the enzyme is not used in the model, these constraints are essential to prevent movement of residues to unrealistic positions with respect to the substrates. The positions of the relevant oxygen atoms of both the catalytic base and catalytic acid have been restricted in the model.  
     [0436] In addition to the nucleophilic attack, the transfer of either one or two protons can be involved in the catalytic reaction of GlcNAc-Ts. Consequently, three distances were used as reaction coordinates in order to follow the mechanism (FIG. 37): the distance r HA-O1  between the proton HA of the catalytic acid and the glycosidic oxygen O1; the distance r Ha-OB  between the proton Ha of the sugar-acceptor and the oxygen OB of the catalytic base; and the r C1-Oa  distance between the anomeric carbon C1 and the oxygen Oa of the acceptor hydroxyl group. These geometrical parameters reflect the proton transfer process from the catalytic acid to the sugar-donor, the proton transfer process from the sugar-acceptor to the catalytic base, and the nucleophilic attack of the sugar-acceptor on the anomeric C1-O1 linkage. The energy of the model calculated as a function of these three reaction-coordinates gives the Potential Energy Surface (PES). Each calculated point on the PES corresponds to the optimized structure and arrangement of the model for the given r HA-O1 , r Ha-OB , and r C1-Oa  distances. These distances were varied by 0.2 Å increments within the 0.9 Å to 2.1 Å range for r Ha-OB , 0.9 Å to 1.9 Å range for r HA-O1  and within the 3.0 Å to 1.3 Å range for r C1-Oa . During the optimization, all geometrical parameters were optimized with exception of the location of two amino acids. As a result, each point on the PES represented by fixed values of the r HA-O1 , r Ha-OB , and r C1-Oa  distances have all their geometrical variables adjusted to their most stable values. Since, the calculation of such maps requires an extremely large amount of CPU time, the calculation of the PESs was divided into two parts. The first PES corresponds to the energy calculated as a function of the r Ha-OB  and r C1-Oa  distances whereas for the second PES, the energy was computed as a function of the r HA-O1 , and r C1-Oa , distances. The location of the local minima and transition barriers on the PESs is only approximate and for that reason a further optimization of the stationary points with no constraints on the r Ha-O1 , r Ha-OB , and r C1-Oa  distances is required. These stationary points represent structures of the intermediates and transition states found on the different PESs and along the different reaction pathways. However, in order to avoid any confusion, the same acronyms TSi, and INTi respectively are used herein for the barriers located on PESs and for the stationary points that follow.  
     [0437] The ab initio calculations were carried out with the Jaguar program (26). The optimization of the geometry was performed at the SCF level with the 6-31G* (834 basis functions) basis set. Full optimizations were accomplished using the gradient optimization routines of the program without any symmetry constraints. To better characterize the individual reaction paths, the location and structure of the diverse transition states were calculated using three nearest points to the particular barrier on the PES using the QST-guided search of the Jaguar software (26). The geometry of all stationary points on PESs was then fully optimized using the 6-3 1G* basis set. The effects of electron correlation on the potential energy surface were estimated using the B3LYP density functional method (27). Ultimately, selected geometries were used to estimate the effect of the basis set by calculating their single point energy with the 6-31++G** basis set (1178 basic functions).  
     Results and Discussion  
     [0438] The only experimental data available to date on the mechanism of N-acetylglucosaminyltransferase are kinetic studies on GlcNAc-T I and GlcNAc-T II (6, 22). They indicate an ordered sequential mechanism and the prerequisite of a metal cofactor for the enzyme activity. A metal cofactor has been shown to be generally required by these N-acetylglucosaminyltransferases, presumably to increase the leaving ability of the pyrophosphate group. This metal ion binds to the enzyme prior to the donor nucleotide-sugar. Then, before any of the products leaves the enzyme, a sugar-acceptor has to be bound in order to proceed to the transfer of the sugar. For some galactosyltransferases (28), the metal cofactor was found to be released from the enzyme in the form of a complex with the nucleotide-diphosphate.  
     [0439] By analogy with the reaction mechanism of the inverting glycosyl hydrolases (18-20), one can assume two different types of mechanism for the inverting GlcNAc-Ts (FIG. 38). In the first type (Scheme A), only a carboxylate acting as a general base catalyst is involved in the catalytic mechanism. Such a catalytic base assists the nucleophilic attack of the acceptor oxygen Oa on the anomeric carbon C1 of the donor to form a new glycosidic linkage C1-Oa. A pair of carboxylic acids is involved in the second type of catalytic mechanism (FIG. 38, Scheme B). This mechanism consists of an electrophilic attack of a carboxylic acid on the target oxygen O1 of the donor that cleaves the bond, followed by the nucleophilic attack of the acceptor oxygen Oa on the anomeric carbon C1 of the donor. Here, one catalytic acid behaves as a general acid catalyst protonating the glycosidic oxygen atom O1 while the second carboxylate acts as a general base catalyst deprotonating the nucleophilic oxygen Oa of the acceptor. Both types of catalytic reaction described above may proceed via one or several transition states and, in terms of course of events, both mechanisms can proceed either in a concerted or stepwise manner. In the absence of experimental information on the reaction pathway, calculation of the potential energy surfaces (PESs) describing these mechanisms would provide valuable insight on the kinetic importance of a particular pathway and on the structure and energy of stationary points, intermediates and transition states observed on these PESs.  
     [0440] The HF/6-31G* calculated potential energy surfaces of the catalytic reactions are represented in the form of two-dimensional reaction-coordinate contour diagrams in FIGS. 1 a - 3   a . The distances along the x-axis determine the formation and scission of a new glycosidic linkage C1-Oa, and corresponding to the nucleophilic attack of the acceptor Oa on anomeric C1, while the distances along the y-axis characterize the proton transfer processes. Different reaction pathways can generally be identified on these potential energy surfaces. The reaction pathways parallel to the vertical and horizontal axes describe particular steps in a stepwise mechanism while the reaction pathways following the diagonal across the PES represent a concerted mechanism. The profile of the PESs depends on the relative acidity of the different molecules involved. The calculated two-dimensional PESs only represent a section of the potential energy hypersurface (PEHS) describing the entire complex reaction. Nevertheless, several conclusions can be formulated from the calculated two-dimensional PESs displayed on FIGS. 1 a - 3   a  and they will be discussed below. Optimized structures of the different stationary points found along the reaction pathways, and determined at the DFT/B3LYP/6-31G* level, are given in FIGS. 1 b - 3   b . Analysis of the stationary point structures along the reaction pathways calculated at DFT/B3LYP/6-31G* level revealed features qualitatively similar to those found on the PESs calculated at HF/6-31G* level. As previously observed (23-25), the inclusion of the electron correlation results in slightly different magnitudes of bond lengths and the increase of the basis set decreases the relative energy of minima. For that reason, the discussion will essentially be based on the structures calculated at DFT/B3LYP/6-31G* level and their energy estimated at DFT/B3LYP/6-31++G**//DFT/B3LYP/6-31G*. More detailed structural information on each stationary point is given for reference in Table 25 while their relative energy (ΔE) determined at various levels is listed in Table 26. FIG. 34 shows a scheme of various possible reaction pathways observed for the transfer of GlcNAc catalyzed by N-acetylglucosaminyltransferases.  
     [0441] 3.1 Potential Energy Surfaces  
     [0442] PES as a function of the r Ha-OB  and r C1-Oa  distances. —The first reaction mechanism studied (FIG. 38, Scheme A) characterizes the nucleophilic attack of the methanol (sugar-acceptor) on the anomeric carbon C1 of UDP-GlcNAc (sugar-donor) either followed or preceded by the proton transfer from the methanol (acceptor) to the catalytic base (B). As mentioned earlier, only one carboxylate (catalytic base noted B on FIG. 37, Scheme 2) is involved in this reaction mechanism but for the sake of energy comparison with other reaction pathways, the second catalytic acid (noted A on FIG. 37, Scheme 2) was kept in the model in a constrained position. The PES corresponding to such reaction mechanism and calculated at HF/6-31G* level is given on FIG. 1 a . Distances plotted along both axes of the contour map describe horizontally the nucleophilic attack of the methanol oxygen Oa on the anomeric carbon C1 of GlcNAc and vertically the proton (Ha) transfer from the hydroxyl group of the methanol to the catalytic base (B). This PES shows two intermediates (INT1 and INT2) and four energy barriers (TS1-TS4) located in valleys along the borders of the contour map. An energy maximum, with no saddle point, is observed in the central region of the map. Thus, a concerted mechanism appears to be impossible in this model and the reaction must proceed through a stepwise mechanism from the reactants (R) to the product complex (PC1) with the proton transfer and the nucleophilic attack as two distinct steps.  
     [0443] The stepwise mechanism observed on the contour map of FIG. 1 a , offers two distinct pathways leading to the same product complex (PC1) but differing in the sequence of the individual steps. In the first pathway (R→TS1→INT1→TS2→PC 1), the enzymatic reaction starts with the nucleophilic attack (along the horizontal axis) of the methanol oxygen Oa on the anomeric carbon C1 of UDP-GlcNAc, followed by the proton (Ha) transfer (along the vertical axis) from the methanol to the catalytic base (B). In the second pathway (R→TS3→INT2→TS4→PC1), the order of the steps is reversed with the proton transfer occurring before the nucleophilic attack. Comparison of the energy barriers required to proceed along these two pathways (FIG. 34) reveals that the process starting by the nucleophilic attack is less energy demanding. From FIG. 1 a  and Table 26, both intermediates (INT1 and INT2) appear to have also higher relative energy compared to the reactants or the products. As a consequence, the transition states are located in asymmetric positions next to the intermediates.  
     [0444] The energy of the proton transfer from methanol to the catalytic base depends on the stage of the nucleophilic attack and reflects the different acidity of both participants. As the nucleophilic attack proceeds, acid strength of the attacking methanol changes from about 15 for methanol to an approximate value of −5 for the protonated glycosidic oxygen in INT1 (29). The changes in the calculated proton transfer energy are consistent with this variation of the pK a . When the methanol is in the starting position (r C1-Oa =2.8 Å), not attacking the anomeric carbon of UDP-GlcNAc, the proton transfer energy is 36.3 kcal/mol, which is in reasonable agreement with the experimental estimate of ΔH=44 kcal/mol for the HCOO − +C 2 H 5 OH→HCOOH+C 2 H 5 O − process in the gas phase (29). The proton transfer energy then gradually decreases as the methanol oxygen Oa attacks the anomeric carbon C1 to finally end up with an energy around −22.4 kcal/mol in the final stage of the nucleophilic attack (r C1-Oa =1.5 Å). The examination of the PES indicates that along the different pathways, the points located at equal r C1-Oa =2.0 Å but with distinct position of the proton Ha, r Ha-OB =1.0 Å and 2.0 Å respectively, appear to have roughly the same energy. This suggests that at such an r C1-Oa  distance, the acidity of the methanol and the catalytic base are very similar. The hydroxyl group of the methanol used in the model probably has higher acidity compared to the hydroxyl group that would be present in the real oligosaccharide substrate. It can, therefore, be expected that a weaker acid ROH of this type would increase the transition barrier and move TS1 and TS3 toward the products. Similarly, an increase of the strength of the catalytic base would move the TSs closer to INT2 or INT1.  
     [0445] Since the general reaction can be considered as a simple nucleophilic displacement at the anomeric carbon with inversion of configuration, the reaction path must involve the deprotonation of the acceptor oxygen and a change of the absolute configuration at the anomeric carbon. These changes are clearly seen in the structure of the discrete points along both reaction pathways (FIG. 1 b ). The analysis of these geometrical changes revealed that while the proton transfer only marginally influences the structure of the reactants, the nucleophilic attack results in a significant alteration of the UDP-GlcNAc structure. Along the reaction path: R→TS1 (13.4 kcal/mol)→INT1 (7.6)→TS2 (14.7)→PC1 (−22.4), the C1-O1 bond length between the anomeric carbon C1 and the leaving group, UDP, gradually elongates from 1.519 Å to 3.260 Å as the distance between the anomeric carbon and the attacking oxygen r C1-Oa  decreases. The transition state for the nucleophilic attack occurring as a first step in the reaction, TS1, undergoes significant geometrical changes compared to the starting structure, R. As the C1-Oa reaction coordinate gets close to 2.16 Å such as in TS1, the C1-O1 scissile bond increases drastically by 1 Å going from 1.519 Å to 2.535 Å and the C1-O5 bond shortens from 1.371 Å to 1.290 Å. In INT1, the C1-Oa and C1-O1 bonds have value of 1.532 Å and 2.829 Å, respectively. During the second step of the reaction, the proton Ha of TS2 is positioned closer to the oxygen Oa with r Ha-Oa =1.361 Å. The C1-O1 distance slightly stretches to 3.014 Å whereas the C1-Oa bond shortens to 1.499 Å but in overall, only small changes were found between the relevant bonds of TS2 and INT1.  
     [0446] The geometry of the starting active site model (R) is characterized by the values of 1.519 Å and 1.371 Å for, respectively, the C1-O1 and C1-O5 bond lengths. The pyranoid ring of the GlcNAc is initially in the  4 C 1  chair conformation characterized by the ring-puckering parameters φ=246.2, θ=14.1 and Q=0.54. Along the reaction coordinate, the conformation of the pyranoid ring continuously changes from the  4 C 1  chair through the  4 H 3  half-chair and the  4 E envelope conformations where the proton H1 is at a quasi-planar position and back to the  4 C 1  chair conformation. During this process, the HI atom moves from the equatorial position through the position in the plane defined by C2-C1-O5 atoms to the axial position. Interestingly, no boat conformations of the transferred sugar, as earlier described for β-1,4-xylanases (30) or suggested for chitinases (31), were found on the PES. These modifications in the six-membered ring conformation of GlcNAc are accompanied by changes in the orientation of the leaving and attacking groups with respect to the six-membered ring. As the ring shape shifts to the envelope conformation, the atoms attached to the anomeric carbon become coplanar with the sp 2  character at the reaction center, C1. The delocalization of the ring oxygen lone-pair electrons into the empty p orbital at the C1 atom stabilizes the oxocarbenium ion-like character of GlcNAc. The formation of such an oxocarbenium ion requires an alteration of the GlcNAc ring conformation, from chair to half-chair or envelope, to accommodate the partial double-bond character. A consequence of the charge delocalization is the shortening of the C1-O5 bond length from its equilibrium value of 1.371 Å observed in R. This change is more pronounced in TS1 with r C1-Oa= 2.158 Å and where the C1-O5 bond length, r C1-O5 =1.290 Å, developed a partial double bond character. The orientation of both the leaving and the attacking groups, is also influenced by the tendency to optimize interactions between the C1 carbon p orbital and the lone pairs of the connecting oxygen atoms of these groups. The most efficient interactions clearly occur when these oxygen atoms are located in the direction of this p orbital oriented perpendicularly to the O5-C1-C2 plane. A stronger nucleophilic character of the methanolate should result in a larger stabilization of such oxocarbenium species. Indeed, it appears that in the case of methanol, the O1 and Oa atoms adopt a quasi-orthogonal orientation regarding the O5-C1-C2 plane with the 5-C1-O1/Oa bond angles close to 90° at r C1-Oa =2.158 Å, whereas in the case of methanolate (the alternative pathway described on the map), this situation occurs earlier at larger C1-Oa distance (r C1-Oa =2.426 Å).  
     [0447] For the alternative reaction pathway described on the map, R→TS3 (36.3)→INT2 (30.4)→TS4 (32.2)→PC1 (−22.4), the conversion of the reactants into the intermediate INT2 during the proton transfer occurs through the transition state TS3 at r Ha-Oa =1.638 Å. The geometry of GlcNAc does not exhibit any important change along this reaction step. The C1-O1 bond is a good illustration of this behavior since this bond remains almost unchanged with lengths of 1.519, 1.524 and 1.529 Å in respectively the R, TS3 and INT2 stationary points.  
     [0448] As in the first pathway, the main geometrical changes are connected with the nucleophilic attack occurring along the horizontal axis of the contour map. Several interesting differences between the TS1 and TS4 structures can be noticed. In TS4, the distance C1-Oa of 2.426 Å is longer compared to the 2.158Å found for TS1. On the contrary, the length of the C1-O1 scissile bond is considerably shorter in TS4, 1.863 A versus 2.535 Å in TS1. Using these distances as a criterion to describe the extent of the transfer reaction, one can assume TS4 is an earlier transition state because its geometry is closer to the reactants, in contrast to TS I that might be characterized as a late transition state since the structure is nearer to that of the products. Both TS1 and TS4 structures have a significant Sp 2  character at the C1 atom.  
     [0449] A comparison of the orientations of the N-acetyl group located at C2 shows that for all points on the PES, the acetamido group remains in the most stable conformation called Z-trans (32). This indicates that the N-acetyl group does not participate in the catalytic mechanism through the so-called substrate assisted catalysis by stabilizing the developing oxocarbenium character on C1 as proposed earlier for some retaining hydrolases (33). This is not surprising given the difference in stereochemical outcome. For some early points along the R→TS1→INT→TS2→PC1 reaction pathway, the N-acetyl group is brought closer to the leaving UDP group. However, the weak (N)—H . . . O1 hydrogen bond formed disappears as the C1-O1 distance increases.  
     [0450] PESs as a function of the r HA-O1 , and r C1-Oa  distances. —The mechanism considered here describes the proton transfer from the catalytic acid (A) to the glycosidic oxygen O1 and the nucleophilic attack of the acceptor oxygen Oa on the anomeric carbon C1 (FIG. 38, Scheme B). Results on the mechanism earlier described showed that the nucleophilic attack and the proton transfer from the acceptor to the catalytic base (B) proceed in distinct steps. The question then was whether or not this behavior also remained for pathways where the HA proton of a second catalytic acid (A) is attacking the glycosidic oxygen. Preliminary calculations of the PES as a function of the r HA-O1  and r C1-Oa  distances indicated a conservation of these features. However, the optimization led to structures with the Ha proton located either at the acceptor oxygen atom (Oa) or at the catalytic base oxygen (OB) depending on the starting position. For that reason, two different PESs were calculated in order to describe the present mechanism. In the first PES (FIG. 2 a ), the Ha is initially located at the acceptor oxygen Oa while in the second PES (FIG. 3 a ), the proton Ha is positioned at the catalytic base oxygen OB. The analyses of the results support the previous findings and they reveal that on both potential energy surfaces, the Ha proton always remains in its same starting location. Some assumptions are implicitly included in these two models used to describe the reaction mechanisms. For the first PES (Ha located at the acceptor), the proton transfer from the acceptor to the catalytic base is the final step completing the reaction. However, in the second PES (Ha located at the catalytic base), the proton transfer from the acceptor to the base (B) precedes the nucleophilic attack and the proton transfer from catalytic acid (A) to the glycosidic oxygen O1.  
     [0451] Both PESs corresponding to the type of mechanism described on Scheme 3-B and calculated at the HF/6-31 G* level, are given on FIGS. 2 a  and  3   a . The distances r C1-Oa  and r Ha-O1  represented along both axes of the contour map characterize horizontally the nucleophilic attack of the methanol oxygen Oa on the anomeric carbon C1 of GlcNAc and vertically, the proton (HA) transfer from the catalytic acid (A) to the glycosidic oxygen O1. Though the proton transfer processes represented on the vertical axes of FIG. 1 and FIGS.  2 - 3  refer to a transfer between different molecules, all maps exhibit similar features. They all indicate that a concerted mechanism is impossible in this model. As a consequence, the reaction must proceed by a stepwise mechanism though different reaction channels with the proton transfer and the nucleophilic attack occurring as two distinct steps. In all maps, the transition states are similarly located in asymmetric positions near the intermediates.  
     [0452] Two different pathways are observed on each of the PESs, namely INT2→TS4→PC1→TS5→PC2 and INT2→TS6→INT3→TS7→PC2 on FIG. 2 and R→TS1→INT1→TS8→INT5 and R→TS9 INT4→TS10→INT5 on FIG. 3. Three intermediates and four transition states are encountered in valleys along the borders of each contour map. It should be pointed out that some points of these PESs, corresponding to the nucleophilic attack with the HA proton located at the catalytic acid, coincide with points shown on FIG. 1. This was possible because the second catalytic acid (A) was kept in the model in a constrained position though it is not involved in the mechanism illustrated on FIG. 1. In this way, a consistent comparison between the energies required by the diverse reaction pathways was achieved.  
     [0453] The calculated PESs show that the HA proton must pass through a relatively large energetic barrier during its transfer from the catalytic acid (A) to the glycosidic oxygen O1. In general, this step is the most energy demanding among all the steps occurring along a particular reaction pathway. When this process is the starting step of a reaction mechanism, the energy barrier calculated at the 6-31 G* level is particularly high. For example, in the pathway R→TS9 (26.2 kcal/mol)→INT4 (25.8)→TS10 (37.7)→INT5 (17.3) (FIG. 3 a ), the barrier for proton transfer from the catalytic acid to the glycosidic oxygen (R→INT4) approaches 37.6 kcal/mol. A similar magnitude for the energy barrier between R→INT2 (36.3 kcal/mol) was observed in the mechanism earlier described and corresponding to the Ha proton transfer (FIG. 1). This suggests that in the present mechanism, the probability of protonation of the glycosidic oxygen might be too low to be kinetically productive. As on FIG. 1, the more favorable pathways found on FIGS. 2 and 3 are those starting with the nucleophilic attack.  
     [0454] The difference between the nucleophilic character of methanol and methanolate oxygen atoms is clearly reflected in the location of the transition barriers on PESs given in FIGS. 2 a  and  3   a . When the nucleophile is methanolate (FIG. 2 a ), the reaction barriers for the nucleophilic attack are closer to the starting reactants (INT2), whereas, in the case of nucleophilic attack by methanol (FIG. 3 a ), the TSs are closer to the products. Barriers for the proton (HA) transfer from the catalytic acid (A) to the glycosidic oxygen O1 are located asymmetrically on the bottom part of the maps, closer to the final intermediates, and are therefore exhibiting a character of late transition states. The location of these energy barriers results from the fact that the glycosidic oxygen O1 in UDP-GlcNAc might have a pKa value (34) of approximately −10 and that the pyrophosphate group is a very strong acid. The activation energy of the reverse reaction in solution (the proton transfer from O1 to the catalytic acid) is an exothermic process assumed to be a diffused-controlled reaction with an activation barrier of about 5 kcal/mol (35), which is in reasonable agreement with the energy barriers of about 6 kcal/mol calculated on these maps, with however, an exception for the proton transfer between INT4→TS9.  
     [0455] As expected, the analysis of the geometrical changes observed along the reaction pathways and shown on FIGS. 2 b  and  3   b  reveals that the nucleophilic attack alters the structure in a similar fashion to the mechanism described on FIG. 1. However, the proton transfer from the catalytic acid to O1 is more significantly influencing the structure of UDP-GlcNAc than was in FIG. 1, the proton transfer from the acceptor to the catalytic base. The modifications in the structure of UDP-GlcNAc caused by the proton transfer can be illustrated by the bond distance r C1-O1  between the anomeric carbon C1 and the oxygen O1 that gradually elongates as the HA proton approaches the O1 atom. Such a process is observed on FIG. 3 a  during the R→INT4 step, where the value of the C1-O1 bond length changes from the equilibrium position of 1.519 Å through 1.950 Å in TS9 to 3.733 Å in INT 4. In the INT2→INT3 step described in FIG. 2 a , the elongation of the glycosidic bond gets more pronounced with the C1-O1 distance increasing from 1.529 Å to 2.663 Å. The reverse trend is however observed for the C1-05 bond that is shortening from 1.371 Å to 1.259 Å along R→INT4 and from 1.381 Å to 1.253 Å along INT2→INT3. The changes in the bond lengths observed during this proton transfer process are accompanied by an alteration of the six-membered ring conformation. The conformation of the pyranoid ring continuously changes from the  4 C 1  chair to the  4 H 3  half-chair and back to the  4 C 1  conformation. During this process, the HI atom moves from the equatorial position through the position in the plane defined by C2-C1-O5 atoms to reach ultimately the axial position. These results show that the structure around the reaction center is very sensitive to the nucleophilic attack and the proton transfer to the glycosidic oxygen. Moreover, they suggest that geometric changes caused by these two processes are comparable, both leading to the cleavage of the C1-O1 bond and the alteration of the GlcNAc ring conformation leading to inversion of the anomeric configuration of the transferred sugar. The energetic requirements for the two processes are very different and they indicate that the nucleophilic attack is the less energy-demanding operation.  
     [0456] Using information coming from the three calculated PESs, various possible reaction pathways for the transfer of GlcNAc catalyzed by N-acetylglucosaminyltransferases could be established. They are schematized in FIG. 34. Among them, four distinct stepwise reaction pathways exist to describe the transfer of GlcNAc using mechanisms involving jointly a catalytic acid and a catalytic base. Two pathways, R→TS3 (36.3)→IN12 (30.4) →TS4 (32.2)→PC1 (−22.4)→TS5 (−0.2)→PC2 (−3) and R→TS3 (36.3)→INT2 (30.4)→TS6 (59.8)→INT3 (54.4)→TS7 (54.7)→PC2 (−3), start with the proton transfer from the acceptor to the catalytic base, R→TS3→INT2, and as such, have their first step (noted in bold) identical to the mechanism previously discussed and involving only the catalytic base. In two other pathways, R→TS1 (13.4)→INT1 (7.6)→TS8 (26.4)→INT5 (17.3)→TS11 (34.4)→PC2 (−3) and R→TS9 (37.6)→INT4 (25.8)→TS10 (37.7)→INT5 (17.3)→TS11 (34.4)→PC2 (−3), the final step of the reaction, INT5→TS11→PC2, is the proton transfer from the acceptor to the catalytic base. In the first of these two pathways, the proton transfer to O1 occurs as the second step after the nucleophilic attack and it proceeds from INT1 to the intermediate INT5 via TS8. Both TS8 and INT5 structures have the GlcNAc ring in a  4 H 3  conformation and the C1-O5 bond length around 1.33 Å. The C1-O1 bond length differs though for these structures with 2.843 Å versus 3.467 Å for TS8 and INT5, respectively. In the second pathway, the proton transfer happens as the first step, from R to INT4 via TS9, and it is energetically less favorable. In this case, the C1-O1 and C1-O5 bonds of TS9 are 1.950 Å and 1.286 Å, respectively. For all points on the PESs, the acetamido group remains in the most stable conformation called Z-trans (32).  
     [0457] Several changes described above resemble those assumed in reactions catalyzed by glycosyl hydrolases. The calculated potential energy surface for a general acid catalyzed reaction of lysozyme (35) has suggested for the transition state [RC1-O1(H+)−R], C1-O1 bond lengths in the range of 2.5-2.6 Å. It was assumed that the larger values calculated for the C1-O1 bond lengths of UDP-GlcNAc reflect the better leaving character of the UDP group compared to sugar aglycons. The comparison of the six-membered ring conformational rearrangements calculated in the present study with those observed in reactions catalyzed by glycosidases is of particular interest. Enforced by either the protonation of the glycosidic oxygen or the nucleophilic attack on the anomeric carbon, the changes observed in the GlcNAc ring conformation of UDP-GlcNAc resemble to some extent those calculated for 2-oxanol (36). This molecule was used as a hexopyranose model in the investigation of transition state structures during the glycoside hydrolysis mechanism. Some major features, however, distinguish glycosidases from glycosyltransferases. For example, it is clear from the analysis of all the points located on the PESs that the GlcNAc ring does not adopt any of the boat conformations sometimes described for glycosidase mechanism (30, 31). Most likely, the restraints associated with the nucleophilic attack of the acceptor and with the inversion of configuration at the C1 atom prevent any large ring conformational changes along the reaction pathways, which is in agreement with the assumption of the least motion effect (37). Complexes of glycosidases with a substrate or a product, in which a sugar ring is substantially deformed. have been experimentally observed (30, 31, 38). Ring distortion induced by these enzymes in ground states has been assumed to be crucial for their reaction mechanism. On the other side, circular dichroism studies in solution of N-acetylglucosaminyltransferase V and its complex with UDP-GlcNAc (39) suggested that the UDP part alone of UDP-GlcNAc is tightly bound to the enzyme while the GlcNAc residue is simply weakly interacting with the enzyme. These findings are supported by X-ray structural data available on complexes of glycosyltransferases with UDP-sugars (8, 11, 12) showing only the location of the UDP part in the binding pocket. The position of the transferred sugar moiety could never directly be determined from experiments, which suggests that in the ground state, the GlcNAc residue, initially observed in the  4 C 1  conformation, is only loosely bound to the enzyme.  
     [0458] The inclusion of the electron correlation by means of the DFT/B3LYP method at the 6-31G* level usually reduces the relative energy of the stationary points determined on PESs compared to HF calculations (Table 26). The largest shifts are usually found for the structures along the proton transfer process, what indicates the importance of the use of electron correlation to describe systems with hydrogen bonds. The relative energy of the stationary points at the best theory DFT/B3LYP/6-31++G**//DFT/B3LYP/6-31G* is further decreased usually by about 3 kcal/mol and in few cases as much as 8 kcal/mol compared to DFT/B3LYP/6-31G*//DFT/B3LYP/6-31G*. The inclusion of electron correlation also affects the geometry of the molecules by increasing the bond lengths by approximately 0.3 Å (Table 5) as has earlier been observed for similar compounds (23-25). Reaction pathways.  
     [0459] The calculated PESs show altogether the presence of five intermediates (INT1-INT5) and 11 energy barriers indicating thus the existence of 11 transition states (TS1-TS11). Considering the structures of the stationary points described on FIGS. 1 b - 3   b  and Table 25 as well as the relative energetic data listed in Table 26 and schematically shown in FIG. 34, a number of results on the mechanism of inverting N-acetylglucosaminyltransferases become immediately apparent:  
     [0460] A maximum of energy is observed in the central region of all the calculated PESs indicating that a concerted mechanism is impossible in this model of GlcNAc transfer reaction. Therefore, in order to move from reactants (R) to the product complex, the reaction has to proceed through a stepwise mechanism. To avoid confusion, it is emphasized that this concerns only the r C1-Oa , r Ha-OB , and r HA-O1  reaction coordinates used to define the reaction mechanism. The C1-O1 bond has not been considered as a reaction coordinate since it is assumed here that changes in this bond length are a consequence of the nucleophilic attack or the proton transfer. The results clearly show that the C1-O1 distance varies in a continuous manner with the r C1-Oa  and r HA-O1  distances as a result of the nucleophilic attack at C1 or the proton transfer to O1. Whether the prolongation of the C1-O1 bond and the nucleophilic attack at C1 and proton transfer to O1 proceed in concerted manner remains to be explored.  
     [0461] There exist a number of transition states and intermediates connected by several pathways associated with proton transfer between the enzyme and the substrates and the nucleophilic attack of the acceptor. From the six possible pathways described here, only one [R→TS3 (36.3)→INT2 (30.4)→TS6 (59.8)→INT3 (54.4) (54.7)→PC2 (−3)] appears very unlikely. In this pathway, the catalytic reaction begins with two consecutive energetically unfavorable proton transfers.  
     [0462] The overall activation energy of 38 kcal/mol calculated for the preferred pathway of the mechanism requiring the participation of a pair of carboxylic acids [R→TS9 (37.6)→INT4 (25.8)→TS10 (37.7)→INT5 (17.3)→TS 11 (34.4)→PC2 (−3)] is relatively high. This mechanism involves the proton transfer from a catalytic acid to the glycosidic oxygen. However, the energy results shown on FIG. 34, apparently suggest that for some enzymes, the involvement of this catalytic acid in the reaction mechanism might not be essential for the enzymatic catalysis. These conclusions are supported by experimental findings reported for the inverting mechanism of human fucosyltransferase V, where only one carboxylate residue functions as a general base catalyst. It has been shown (40, 41) that a single proton is “in flight” at the rate determining transition state. The secondary deuterium kinetic isotope effect for this reaction is consistent with a large degree of S N l character at the transition state and therefore a largely dissociative mechanism.  
     [0463] The GlcNAc transfer mechanism assuming the enrolment of only a catalytic base [R→TS1 (13.4) INT1 (7.6)→TS2 (14.7)→PC 1 (−22.4)] appears to be the less energy-demanding pathway represented on FIG. 34. The overall activation energy calculated at the DFT/B3LYP/6-31++G** //DFT/B3LYP/6-31G* level is approximately 15 kcal/mol. The alternative pathway with the proton transfer to the catalytic base occurring as first step [R→TS3 (36.3)→INT4 (25.8)→TS4 (32.2)→PC1 (−22.4)] requires considerably higher overall activation energy 36 kcal/mol).  
     [0464] The comparison of the calculated reaction barriers with experimental data would be very instructive but, unfortunately, values of the rate constant k cat  determined for the various GTs are not available in the literature. Only k cat  values for blood group A and B glycosyltransferases(42) and for FucT V (40) have been reported. These k cat  values are in the range between 50 s −1  and 0.1 s −1 . Using the phenomenological definition associating k cat  with the activation free energy, ΔG act =−RTln(hk cat /k B T), activation barriers between 15 kcal/mol and 19 kcal/mol have been determined. These estimates are in reasonable agreement with the overall activation energy of about 15 kcal/mol calculated for the GlcNAc transfer mechanism via the [R→TS1 (13.4)→INT1 (7.6)→TS2 (14.7)→PC1 (−22.4)] pathway. This further supports the assumption that inverting N-acetylglucosaminyltransferases would prefer a general base catalyzed mechanism represented by such a pathway. However, without any additional experiment and because this agreement could be only fortuitous, it would be premature to completely exclude the possibility for the reaction to proceed via another pathway. Especially when similar activation barriers were calculated for several reaction pathways indicating that subtle changes in the microenvironment of the active site could change the overall reaction barrier of any of the pathways.  
     [0465] Transition state structures associated with the different reaction pathways exhibit significant variations in their C1-Oa and C1-O1 bond lengths (Table 25). Using these distances as criteria, the multiple transition states could be clustered into three groups presenting common structural features. The difference in C1-Oa and C1-O1 bonds of the TSs associated with different stages of the reaction and distinct pathways can be as large as 1.2 and 1.5 Å respectively. Superposition of the TSs belonging to each group is represented on FIG. 35. The first group (FIG. 35-A) is characterized by structures, such as TS2, TS5, TS8 and TS11, having short C1-Oa bonds within the range of 1.4-1.6 Å and long C1-O1 distances between 2.8 and 3.2 Å. The geometry of these stationary points is close to the structure of the final products, PC1 or PC2, where the C1-Oa bond created from the nucleophilic attack of the acceptor on C1 almost reached its final length of 1.42 Å and the UDP group is leaving the reaction site. These structures can therefore be described as “late transition states”. The second group (FIGS.  35 -B) is represented by structures, such as TS3, TS4, TS9 and TS 10 with long C1-Oa bonds located within the range of 2.4-2.7 Å an C1-O1 distances comprised between 1.5 and 2.1 Å. The geometries of these stationary points have not been yet altered by the reaction and thus, are very comparable to the initial reactants. These structures can be termed as “early transition states”. The third group (FIGS.  35 -C) corresponds to intermediate structures such as TS1, TS6 and TS7 where both C1-Oa and C1-O1 are elongated compared to their initial values but where the structures did not reach yet the final arrangement observed in the products, PC1 and PC2. Compared to the  4 C 1  chair conformation in the reactants, the shape of the GlcNAc ring in most of the transition states changes to half-chair. These variations in C1-Oa and C1-O1 bond lengths and in the ring shape of the GlcNAc residue clearly demonstrate that the design of a transition state analog inhibitor is dependent on the actual mechanism of a particular enzyme.  
     [0466] Though the active site model consists of all the molecules that may directly be involved in the mechanism, it does only represent a model of the real active site and as such it has its internal limitations and several factors can influence the calculated relative energies. The actual arrangement of the relevant molecules as well as their conformation in the real active site might differ from the model considered but it can also vary from enzyme to enzyme. The real location of the catalytic acids in a particular enzyme may be different compared to the model. This may result, for example, in a smaller r Oa-OB  distance between the catalytic base and the hydroxyl group of the oxygen of the acceptor. As a consequence, the reaction barrier for the proton transfer from the acceptor to the catalytic base might be lower.(43) Reaction barriers for proton transfer and nucleophilic attack processes may also be drastically influenced by the presence in the vicinity (up to 6 Å) of the reaction center of ionized amino acid residues despite the fact that they might not participate in the reaction.(44) The influence of the catalytic metal on the conformation of the substrates is also a parameter to consider. An earlier study (25) showed that the relative stability of sugar-pyrophosphate conformations is sensitive to the occupancy of the metal coordination shell by interactions with surrounding elements present in the enzyme active site. This can be observed for instance, in the crystal structure of a nucleotide-complexed form of nucleotide-diphospho-sugar transferase SpsA, (11) where the coordination of the metal present in the active site, Mn 2+ , involves a neighboring aspartate residue.  
     [0467] Albeit ΔG values would be more appropriate for description of reaction processes, the conclusions were based on the energy values. For such a complex system like the reaction model, the determination of the ΔG for each individual step of the catalytic reaction would require enormous computational resources. On the basis of previous model compounds (23-25) that suggested inclusion of the ZPE and thermodynamic contributions to the calculated energies would only barely decrease energy differences, these calculations were not done. Therefore, it might be presumed that the calculated ΔE values could slightly be overestimated compared to ΔG values.  
     [0468] On the Catalytic Reaction Mechanism of Inverting N-acetylglucosaminyltransferases.  
     [0469] On the basis of the available experimental data and these calculation results, a mechanism of inverting N-acetylglucosaminyltransferases is suggested.  
     [0470] Experimental studies have revealed a sequential mechanism for GnT I and GnT II (6, 22) where UDP-GlcNAc binds first either to an enzyme.Mn 2+  complex or as a Mn 2+ .UDP-GlcNAc complex followed by the binding of the acceptor substrate. Already observed in crystal (8) and in solution, (39) the binding of the sugar-donor appears to be associated with conformational changes of the enzyme upon binding of the sugar-acceptor. The binding of the nucleotide-sugar by the enzyme therefore triggers the conformational change that will bring to a proper distance the donor- and acceptor-binding sites in order to start the enzymatic reaction. Crystal structures of glycosyltransferases (8, 11, 12) and a solution study on GnT V (39) revealed however, that only the UDP part is observable in the nucleotide-sugar.enzyme complex. The sugar residue of the donor would then just be loosely bound in the ground state complex. Thus only the UDP-binding domain may be present or accessible in the sugar-donor.enzyme complex. This hypothesis can be supported by inhibition studies of GlcNAc-T II (6) indicating that neither GlcNAc nor GlcNAc-α-l-phosphate binds to the enzyme, whereas UDP-Glc, UDP-Gal, and UDP-GalNAc do bind into the enzyme though they are not substrates for GnT II. These results show how crucial is the UDP part for the binding of the donor into the enzyme, whereas it is mostly during the sugar transfer reaction that the enzyme recognizes the GlcNAc residue. UDP-GlcNAc being the GlcNAc-donor substrate of all GnTs, it is believed that the specificity of the enzyme must ensue from the structure of the transition state-binding domain that includes also specific information on the sugar-acceptor substrate.  
     [0471] In view of these different elements, one can therefore speculate that the sugar donor-binding site in N-acetylglucosaminyltransferases consists of two separate pockets: one pocket serving to accommodate the UDP part of the donor and a second for the binding of the sugar residue that will be transferred during the reaction. Only the UDP pocket would be occupied in the ground state. The sugar pocket of the donor-binding site would become accessible only after the reaction starts and the C1-O1 bond is elongated. Then only, in the transition state of the reaction, would the pocket be fully occupied. This pocket could more precisely be termed as the “sugar transition state pocket”. The UDP and sugar pockets should be separated by a distance corresponding approximately to the C1-O1 bond length in the transition state, which can be as large as 3.2 Å based on the calculations.  
     [0472] The architecture of the uridine-binding site, commonly known as a nucleotide recognition domain (NRD)(45), has been well described for many nucleotide-binding enzymes. A network of interactions involving the uracil and ribose rings with some conserved amino acids characterizes this region.(8, 11, 12) Therefore, it can be envisaged that the topology of the UDP-binding site may be fairly comparable in all concerned glycosyltransferases. An important feature in the UDP pocket is the presence of a metal cofactor, usually Mn 2+ , which is required by most of the UDP-dependent transferases for activity. The exceptions might appear to be β-1,6-GlcNAc-Ts, since their activity does not depend on the addition of a metal cofactor to the medium, however, it is assumed that these enzymes already contain a tightly bound metal ion.(1-4) The divalent cation contributes to the binding of UDP-GlcNAc in the binding site through strong interactions with the pyrophosphate group of the nucleotide. The nature of these interactions presumably determines the conformation adopted by the pyrophosphate group during the reaction. Without a doubt, the metal also plays an important role in the stabilization of the leaving group, UDP, which sees its formal charge changing from 0 to −1 as the C1-O1 bond is cleaved. It has been shown that a particular aspartate from the DXD motif, contained in many glycosyltransferases and involved in the binding of the nucleotide-sugar, is crucial for binding the divalent ion associated with the nucleotide. (46) A complex of UDP.Mn 2+  was found in the products of galactosyltransferase reactions (28), leading to the notion that this particular Asp residue may also play an important role in the removal of the UDP-metal complex from the reaction site.  
     [0473] During the nucleophilic attack of the acceptor on the anomeric carbon, calculation of reaction pathways clearly showed the elongation of the C1-O1 linkage accompanied by conformational rearrangement of the glucopyranose ring. As the catalytic reaction proceeds, modifications at the reaction center move the sugar residue closer to the sugar-binding pocket. Interactions between the sugar and the enzyme benefit from this movement. As reactants get closer to the transition state, interactions with the enzyme increase and become crucial for the stabilization of the TS during the rate-limiting step. Relevant structural features within the enzyme active site should reflect the specificity and the structure of the transition state for a particular enzyme. The specificity for a particular sugar residue that differentiates UDP-GlcNAc, UDP-Glc, UDP-GalNAc, and UDP-Gal is likely produced by a sensitive array of hydrogen bonds, hydrophobic, and electrostatic interactions. Though the structure of the “sugar transition state pocket” is not experimentally known, one can hypothesize that this pocket will likely accommodate specific interactions with the proton-rich part of the half-chair sugar ring. Some amino acid residues located in the neighborhood of the N-acetyl group at C2 could also be responsible for the specificity of the enzyme, distinguishing for example between UDP-GlcNAc and UDP-Glc substrates. In the case of A/B glycosyltransferases, (42) the difference for the donor specificity, UDP-Gal vs. UDP-GalNAc, has been shown to reside in the different nature of a single amino acid, e.g. methionine vs. leucine, interacting favorably with the N-acetyl group of the donor. In the same way, properly oriented amino acids should preferentially interact with the equatorially oriented hydroxyl group at the C4 atom of GlcNAc and not with the axially oriented OH4 of GalNAc.  
     [0474] Concerning the acceptor-binding site, it should reflect the differences appearing in the oligosaccharide-acceptor structures, specific for each N-acetylglucosaminyltransferase, and what contributes to the specificity of the enzyme. In the case of a general base mechanism, a catalytic base, presumably an aspartate or a glutamate residue, is likely to be positioned at a proper distance from the hydroxyl group of the oligosaccharide-acceptor where the sugar transfer will occur. Inhibition studies of GlcNAc-T V revealed (47) that the α-D-mannopyranosyl residue to which GlcNAc-T V transfers is not tightly bound to the enzyme prior to the transfer of GlcNAc from the donor. This flexibility may allow the α-D-mannopyranosyl residue to adopt the optimal position for the nucleophilic attack.  
     [0475] Conclusion  
     [0476] Despite their extreme importance, the mechanism of glycosyltransferases has not yet been resolved but the results of this investigation have enlarged the understanding of this process. The present work explores the potential energy surface for the transfer of GlcNAc catalyzed by inverting N-acetylglucosaminyltransferases using ab initio quantum chemical methods. The structural model of the reaction site used in this study consists of all essential molecules assumed to be involved in the mechanism. All stationary points, transition states, and intermediates revealed from the calculated PESs were characterized at HF/6-31G*, HF/31++G**//HF/6-31G*, DFT/B3LYP/6-31G*, and DFT/B3LYP/6-31 ++G**// DFT/B3LYP/6-31G* levels. The multiple transition states along the different reaction pathways were grouped into three groups having common structural features relating them to different stages of the reaction. These geometrical differences clearly demonstrate that the design of a transition state analog inhibitor is dependent on the actual mechanism of a particular enzyme. Among the six different reaction pathways analyzed, a stepwise reaction pathway assuming the enrolment of only a catalytic base [R→TS1 (13.4)→INT1 (7.6)→TS2 (14.7)→PC1 (−22.4)] appeared to be the most probable reaction path, and is consistent with the existing experimental data. The mechanism described by such a pathway starts with the nucleophilic attack of the acceptor hydroxyl on the anomeric carbon C1 of the transferred GlcNAc, followed by proton transfer from the acceptor to the catalytic base.  
     [0477] The use of ab initio methods to study enzyme reactions presents a great challenge due to the high complexity and dimensionality of the potential energy surfaces describing this type of mechanism. Nevertheless, the recent progress in computational methods and technology makes possible to study more and more complex systems such as those presented in this work. The results obtained by these methods can supplement experimental data and provide unique information about reaction pathways and structure of the relevant stationary points observed along the reaction coordinate. Needless to say, such information is vital for the design of drugs inhibiting these enzymes.  
     EXAMPLE 2  
     [0478] Structural Modeling of N-acetylglucosaminyltransferases  
     [0479] The structure of the enzyme is another relevant asset to design inhibitors in a rational way. In the absence of X-ray data, the modeling of the three-dimensional structure of some GnTs (Core2L and Core2b/M GnTs; GnT V; GnT Vb) provides an alternative to get insight on structural features of the active site. The modeling of these GnTs was carried out using computational procedures in the following systematic way:  
     [0480] (a) Search for homologous sequences in protein amino acid sequence databases and alignment of the amino acid sequences.  
     [0481] (b) Structural modeling of the protein using either the Threading or Homology approach.  
     [0482] (c) Refinement of the models using molecular mechanics.  
     [0483] (d) Docking of ligands into the active site of the enzyme.  
     [0484] (e) Analysis and description of the binding interactions for ligands.  
     [0485] (f) Search for ligand mimics in databases of protein-ligand complexes.  
     [0486] Information from the ab initio molecular orbital study described in Example 1 was also used in the modeling of the the glycosyltransferases.  
     [0487] Computational procedures.—Two different modeling procedures were used to generate models of GnTs. The first approach is so-called “protein threading”. This method has been used to successfully predict protein structures prior to their experimental studies. The appraisal of such approach is periodically reviewed at the “meetings on the Critical Assessment of Techniques for Protein Structure Prediction (CASP)”.(50) The threading approach is generally used when there is no structural or functional information on the sequence of interest. In this approach, a query amino acid sequence of a particular protein, in particular GnT, is mapped onto all the experimentally observed protein folds by using the publicly available Fold Recognition Server (51, 52). The fitness of such mapping is computationally based on a heuristic-scoring scheme that takes into account experimentally observed amino acid interactions. Based on their score, the best matching folds are selected, and the corresponding structural fragments are retrieved from the PDB database. (53) Subsequently, the protein sequence is mapped onto the different fragmentary structures. Though the generation of protein models using such procedure contains large risks, site-directed mutagenesis experiments and exhaustive docking calculations can validate the reliability of a particular model. The threading modeling approach has been used in the early stage of the investigation for generating models of GnTs. However, since the X-ray coordinates of SpsA glycosyltransferase (11) and GnT I (49) structures were obtained another approach, called “homology modeling”, has been used to predict the protein structures.  
     [0488] The homology procedure exploits the structural similarities between proteins by constructing a three-dimensional structure of a given sequence using as a template the structure of a similar and known protein. In this procedure, the amino acid sequence of the protein is matched onto the protein selected to be the template. The Needleman-Wunch alignment algorithm (54) was applied to align the two sequences of amino acids and the homology module from MS1 (55) was used to construct the enzyme models. First, the SpsA glycosyltransferase structure (11) was utilized as a template model for generating the homology models of GnTs. Subsequently the crystal structure of GnT I (49) became available, and it was used in the computational studies. In the created models, the atomic charges were assigned using the cvff91 force field and the essential hydrogen atoms fixed.  
     [0489] Topology of known GnTs.—The X-ray structures of GnT I and SpsA are shown on FIG. 4. a . The architecture of their binding sites appears somewhat similar. An exception is a loop consisting of amino acids 318-329 that is not clearly seen in the electron density map of GnT I (FIG. 4. b ). In the SpsA structure, a loop similar to the sequence 318-329 of GnT I is folded into the active site and interacts with the nucleotide. The nucleotide-binding domain of SpsA is very similar to others, such as in pyruvate kinase and in 5′-3′ exonuclease domain of  Thermus aquaticus  DNA polymerase. The location of UDP was then determined using a docking procedure. Sequence alignments were performed for all GnT V, GnT Vb, Core2L and Core2b/M GnT enzymes. The best identity alignment, usually ˜30%, was used for further studies. To illustrate such procedure, the sequence alignment of Core2L GnT with GnT I is displayed on FIG. 5. On this Figure the relevant amino acid residues of the GnT I binding site are highlighted.  
     [0490] Homology modeling of Cote2L GnT, Core2b/M GnT and GnT V.—FIG. 6 shows the comparison of the homology models obtained for GnT V, Core2L and Core2b/M GnTs using as a template the GnT I structure. On this Figure, few relevant amino acid residues constituting the nucleotide-binding site accommodating the UDP part of the sugar-donor are shown in the form of tubes. The architecture of the active site was found to be similar for all three enzymes. Of course, some differences in the amino acid residues that form the active sites exist and they are discussed below.  
     Modeling of N-acetylglucosaminyltransferase-Ligand Complexes  
     [0491] Insight on the crucial interactions between the enzyme and the natural substrates in the binding site is a prerequisite for understanding the catalytic mechanism of the enzyme and designing a specific inhibitor. To determine the interactions responsible for the binding of the ligands, the structure of GnT-ligand complexes was investigated using the docking approach.  
     [0492] Computational methods.—The protein-ligand docking calculations were performed using the AutoDock suite of programs (56). The position and orientation of the ligand into the protein was not constrained. All the freely rotatable bonds of the ligands were allowed to vary during the optimization runs of docking. About 100 docking runs were performed for every ligand. Each of these runs consists of about 1 million energy evaluations. Subsequently, the calculated complexes were clustered using a RMS tolerance of 2.5 Å and the top ranked clusters analyzed.  
     [0493] 4.a. Critical Binding Sites for the Natural Substrates  
     [0494] The docking of the natural substrates into the active site of GnTs has been performed in a systematic manner. After docking UDP into the enzyme active site, the prominent binding modes for the nucleotide were identified and the lowest energy binding mode was used. Subsequently, the GlcNAc residue and the oligosaccharide-acceptor were docked into the protein active site. Three of the sub sites constituting the enzyme active sites, the UDP sub site, the GlcNAc sub site and the acceptor sub site, are briefly described in the following.  
     [0495] UDP-binding site.—Docking calculations of the UDP molecule onto the surface of the GnT I structure were undertaken. Guided by the SpsA structure were undertaken, the metal cation had earlier been placed in the active site of GnT I. Several possible binding modes for UDP were predicted. FIG. 7 shows the lowest energy binding modes of UDP within the electrostatic potential surface of GnT I. As it can be clearly seen from this Figure, UDP (shown in colored lines) binds into the well-formed electronegative groove where several interactions between the uridine and the side chains of GnT I stabilize the UDP location. A list of the predicted interactions is given in Table 10, 11, 12, and 13. This funnel shaped groove restricts the conformation of the uracil ring in a narrow pocket. While in most of the lowest energy binding modes calculated for UDP, the uracil group appears to prefer a similar and characteristic binding mode, at least three different conformations are observed for the pyrophosphate moiety. A comparison of the atomic details described therein on the GnT I-UDP complex with the model of the complex obtained by docking revealed that the predicted intermolecular interactions described in Table 10 are in agreement with the interactions experimentally observed. Similarly to the procedure above described for GnT I, the different homology models of GnTs were used to determine and characterize the binding site of the nucleotide sugar. A similar electronegative groove with the uracil part of UDP bound deeply into the pocket is commonly seen in the known X-ray structures of glycosyltransferases. Comparison of the observed and predicted interactions revealed that a characteristic pattern of interactions is conserved in all GnTs and suggests that this region is relevant for the recognition and binding of UDP-GlcNAc. This is illustrated on FIG. 8 where the interactions between the enzyme and UDP are displayed.  
     [0496] Based on the docking results, the UDP-binding site in Core2L GnT can be described in detail. A representation of the four top scoring Core2L GnT complexes with UDP is shown on FIG. 9. In the conformations displayed on this Figure, the uridine part of UDP favors a similar binding mode comparable to the one observed in GnT I, but the diphosphate moiety adopts two different conformations. In both of these phosphate conformations, the phosphoryl oxygens located the closest to the uridine are in the vicinity of a glutamate (Glu-159 in Core2L GnT) that is conserved in the pyrophosphate sub site through all the different GnTs investigated (Table 10, 11, 12, and 13) Residues Ile-57 and His-131 located in the surroundings of the ribose-binding pocket arrest the ribose in a definite location. These interactions, together with stacking interactions of the Cys59-Cys100 disulfide bond with the uracil, assist in restricting the uridine group in a favorable position to the protein. The conformational preferences observed for the pyrophosphate group indicate a possible flexibility of the pyrophosphate moiety. This flexibility may play an important role in the removal of the products from the active site.  
     [0497] Results from the docking of UDP into the homology model of GnT V gave a set of conformations that overlapped with the predicted UDP-Core2L GnT complex (Table 11, 12). However, the stacking interactions of the uracil group with the Cys59-Cys 100 disulfide bond were not observed in GnT 1. This seems to be the most relevant difference between the UDP-binding sites of GnT V and Core2L GnT.  
     [0498] Transition state-binding site.—As an isolated molecule, GlcNAc appears to dock in many regions of the GnT I surface. The surface representation of GnT I is shown on FIG. 10. In GnT 1, the most significant binding site of the GlcNAc molecule corresponds to a specific hydrophobic pocket. The predicted lowest energy docking modes calculated for the acceptor heptasaccharide into the enzyme are shown on FIG. 10. The terminal mannose, to which the GlcNAc is transferred, is buried into the binding site, in the vicinity of the GlcNAc-binding site. Several docking modes for the acceptor are observed. The location of the amino acid Asp-291 in the vicinity of GlcNAc and the acceptor oligosaccharide suggests a possible function of catalytic base for this amino acid. Some of the low energy docking modes resemble the lowest energy complex displayed on FIG. 10, however, different arrangements of the other sugar units are observed, that creates distinct local interactions.  
     [0499] As for GnT I, the GlcNAc molecule in the isolated form, appears to dock in many regions of the Core2L GnT surface. FIG. 11 shows one of the predicted binding modes for the UDP-GlcNAc-Acceptor (GalNAc-Gal) complex. The most significant binding site of the GlcNAc molecule is a hydrophobic rich region located about 3 A apart from UDP. The estimation of this distance is done using the (GlcNAc)C1 . . . OP(UDP) distance. For Core2L GnT, the Glu-253 residue is assumed to play the role of the catalytic base in the reaction mechanism. On FIG. 11 the protein surface is color coded by the chemical nature of the atom. It is clear from this Figure that the entire ligand molecules dock into the cavity formed at the Core2L GnT surface. It is also noteworthy that the arrangement of the reactants in this binding mode resembles the structure of the late transition state predicted by the ab initio calculations.  
     [0500] To summarize, the active site of the modeled Core2L GnT appears to have at least three prominent sub sites where the UDP, the GlcNAc and the oligosaccharide-acceptor can easily be accommodated. The GlcNAc and the oligosaccharide-acceptor regions are outlined in green on the electrostatic potential surface of the modeled Core2L GnT presented in FIG. 12. In this Figure, the UDP is shown in its preferred binding mode. The sub site located on the top of the ribose ring is the hydrophobic region where the GlcNAc binds. The other sub site corresponds to the region where the disaccharide-acceptor (GalNac-Gal) binds.  
     [0501] The results revealed that the UDP-binding site of the modeled Core2b/M GnT has similar features to those earlier described for Core2L GnT. The similar architecture of the active site in all GnTs studied is documented in Tables 10, 11, 12, and 13, where some relevant amino acid residues forming three sub sites of the active site are listed together with the predicted catalytic base residue.  
     [0502] At the moment, results on the GnT V-transition state complexes are based on the model of GnT V issued from the SpsA structure. These results are given on FIG. 13 and they resemble the results on other GnTs revealing three distinct sub sites in the enzyme active site.  
     [0503] 4.b. Binding of Selected Compounds into the Active Site of N-acetylglucosaminyltransferases  
     [0504] As a first step in understanding the potency and specificity of the GD compounds, several compounds were docked into the Core2L GnT model. Preliminary results indicate that GD compounds with a UDP-like group prefer to dock into a well defined pocket through two strong hydrogen bonds with Asp99 and His-131 and a strong stacking interaction with the hydrophobic amino acid residue, Ile-57, located at the bottom of the pocket. To illustrate the potential of the method used, the results obtained for GD0500, a fragment of GD0541 and a potential inhibitor are described.  
     [0505] Binding mode of GD0500.—GD0500 is an analogue of the uridine molecule bearing a small modification at the C5 position of the uracil ring. The docking of this simple molecule into the active site of Core2L GnT led to four prominent binding regions. A location of the top ranking binding mode resulting from the docking calculations corresponds to the earlier described UDP-binding pocket of Core2L GnT (FIG. 14). This binding mode involves all the interactions observed for the binding of the uridine part of UDP. However, the orientation of GD0500 in the binding site is slightly different than for UDP. The substituent at the C5 position of the uracil ring of GD0500 favors a hydrogen bond interaction with Tyr-97 from Core2L GnT. This interaction might be responsible for the small shift in the orientation of GD0500 compared to UDP. In addition, this hydrogen bond interaction may perhaps be the reason for the specific inhibition of Core2L GnT. In fact, preliminary results show that Tyr-97 is not present in the models of GnT I and GnT V. The absence of this interaction in the enzyme-GD0500 complexes may explain the different inhibitory results of this compound against the different enzymes.  
     [0506] Binding mode of a GD0541 fragment.—GD0541 was found to be a potent inhibitor of Core2L GnT. Docking of a fragment of this molecule in the Core2L GnT model revealed various possible binding modes in several regions of the protein surface (represented in yellow color on FIG. 15). A detailed analysis of the docking calculations revealed the presence of a conformational cluster of the GD0541 fragment overlapped with the predicted binding region of UDP. In these computed GD0541 fragment-Core2L GnT complexes, the hydroxyl groups attached to the benzyl group of GD0541 fragment are situated in close distance to the metal ion. Independently, a structural database search revealed that similar hydroxyl groups attached to a benzyl ring generally favor interactions with a bound metal ion.  
     [0507] Binding mode of a potential GD0541 analogue.—Extensive database searches revealed that tetrahydroaminoacridine (Tacrine, FIG. 16. a ) and its structural analogues prefer to dock into hydrophobic rich region. Interestingly, Tacrine is a drug already used for the treatment of Alzheimer&#39;s disease as an inhibitor of acetylcholinesterase. A close resemblance was detected between the GlcNAc-binding site in Core2L GnT and the Tacrine-binding sites in various protein complexes. This suggests that Tacrine could presumably occupy the hydrophobic region of GlcNAc. As a result of these observations, a molecule was built on the assumption that a combination of the GD0541 structural features with the hydrophobic moiety contained in Tacrine might lead to a significant restriction of the binding modes observed for the GD0541 fragment. Computational modification of GD0541 resulted in a new potential molecule having the Tacrine molecule attached to the fragment of GD0541 through an etheric linkage (FIG. 16. b ). The docking results show that unlike the GD0541 fragment alone, this combination of fragments, displayed on FIG. 15 in white color, favors indeed the docking in a single region of the Core2L GnT model. This region appears also to be the prominent site where UDP binds. In the top scoring complexes, the Tacrine fragment binds into the GlcNAc-binding site while the hydroxyls of the GD0541 fragment interact with Glu-159 and Asp-160 via a metal ion. This suggests that this type of molecule could be tested as a potential lead for developing new inhibitors of Core2L GnT.  
     Discussion and Conclusions  
     [0508] The present results shed some light on the mechanism of inverting N-acetylglucosaminyltransferases, the structure of the transition states, the structure and character of the catalytic site of GnTs, and the binding of natural substrates and inhibitors into the GnTs. As a result, the following conclusions can be drawn:  
     [0509] Among the six different reaction pathways analyzed, a stepwise reaction pathway assuming the enrolment of only a catalytic base appears to be the most probable reaction path that is consistent with the existing experimental data. A mechanism described by such pathway starts with the nucleophilic attack of the acceptor reactive hydroxyl on the anomeric carbon C1 of the transferred GlcNAc, followed by the proton transfer from the acceptor to the catalytic base. The structure of the rate determining transition state for this pathway corresponds to the “late transition state”.  
     [0510] The multiple transition states found along the different reaction pathways were classified into three groups having common structural features relating them to different stages of the reaction. During the reaction, the structure of the donor, UDP-GlcNAc, undergoes significant structural changes. The geometry of the so-called “late transition states” is close to the final products, where the C1-Oa bond (1.5 Å) created during the reaction almost reached the length of the C-O glycosidic bond (1.42 Å). The UDP group that is leaving the reaction site is characterized by the C1-O1 distance ˜3 Å. The structural characterization of the late transition state offers us an opportunity to create a pharmacophore and to design late transition state analogue inhibitors.  
     [0511] The binding interactions of the natural substrates (UDP-GlcNAc and acceptor-oligosaccharide) within the homology models of Core2L GnT, GnT V and GnT I were described. Based on the complex models, it is proposed that the binding sites of these enzymes possess at least three prominent binding sites. The models allowed the prediction of the position of an amino acid residue that functions as the catalytic base in the catalytic reaction mechanism. The characterization of the structure and interactions in each of the three binding sub sites can be used in a sub site-directed pharmacophore search.  
     [0512] In all the GnTs, the binding conformation of the uracil group in UDP is restricted because of the size of the funnel shaped groove and the nature of the amino acid residues forming the narrow groove. In all the predicted binding modes of UDP, the carbonyl oxygen atoms (02, 04) and the amide hydrogen (N3H) of the uracil ring interact with the protein while the CS position of the ring is exposed to the exterior.  
     [0513] The ribose ring prefers a very defined conformation in the active site of all GnTs. A hydrophobic residue at the bottom of the UDP-binding site pocket arrests the conformation of the ribose by favorable stacking interactions.  
     [0514] A “hydrophobic pocket” corresponding to the GlcNAc transition state-binding site has been identified. In all GnTs, the GlcNAc prefers to dock into this well-defined hydrophobic pocket, which is approximately 3 Å distant from the pyrophosphate-binding sub site.  
     [0515] Models of Core2L GnT complexed with some drug hits provide some structural explanation for their inhibitory activity.  
     [0516] Proposed catalytic mechanism of glycosyltransferases. —On the basis of the available experimental data, protein-ligand modeling, reaction pathways and transition state structure calculations, the mechanism of inverting N-acetylglucosaminyltransferases.  
     [0517] Experimental studies have revealed a sequential mechanism for GnT I and GnT II (6, 22) where UDP-GlcNAc binds first either to an enzyme.Mn 2 + complex or as a Mn 2 +.UDP-GlcNAc complex followed by the binding of the acceptor substrate. Already observed in crystal (8) and in solution, (39) the binding of the sugar-donor appears to be associated with conformational changes of the enzyme upon binding of the sugar-acceptor. The binding of the nucleotide-sugar by the enzyme therefore triggers the conformational change that will bring to a proper distance the donor- and the acceptor-binding sites in order to start the enzymatic reaction. Crystal structures of glycosyltransferases (8, 11, 12) and a solution study on GnT V (39) revealed however, that only the UDP part is observable in the nucleotide-sugar.enzyme complex. The sugar residue of the donor would then just be loosely bound in the ground state complex. Therefore only the UDP binding domain may be present or accessible in the sugar-donor.enzyme complex. This hypothesis can be supported by inhibition studies of GlcNAc-T II (6) indicating that neither GlcNAc nor GlcNAc-α-1-phosphate binds to the enzyme, whereas UDP-Glc, UDP-Gal, and UDP-GalNAc do bind into the enzyme though they are not substrates for GnT II. These results show how crucial is the UDP part for the binding of the donor into the enzyme, whereas it is mostly during the sugar transfer reaction that the enzyme recognizes the GlcNAc residue. Since UDP-GlcNAc is the GlcNAc-donor substrate of all GnTs, the specificity of the enzyme must ensue from the structure of the transition state binding domain that includes also specific information on the sugar-acceptor substrate.  
     [0518] In view of these different elements and results of the molecular modeling, one can therefore consider that the sugar-donor binding site in N-acetylglucosaminyltransferases consists of two separate pockets. One pocket serving to accommodate the UDP part of the donor and a second for the binding of the sugar residue that will be transferred during the reaction. Only the UDP pocket would be occupied in the ground state. The sugar-binding pocket of the donor would only become accessible after the reaction starts and the C1-O1 bond is elongated. Only in the transition state of the reaction, would the pocket be fully occupied. This pocket could more precisely be termed as the “sugar transition state pocket”. The GnT homology structures complexed with ligands show that the GlcNAc pocket is very hydrophobic and separated by about 3 Å from the UDP pocket. This separation corresponds approximately to the average C1-O1 bond length of 3.1 Å observed in the late transition states that was independently calculated using ab initio methods.  
     [0519] The architecture of the uridine-binding site, commonly known as a nucleotide recognition domain (NRD)(45), has been well described for many nucleotide-binding enzymes. A network of interactions involving the uracil and ribose rings with some conserved amino acids characterizes this region. (8, 11, 12). The docking calculations with different GnTs show similar nucleotide-binding interactions where the uracil and ribose moieties are tightly bound to the enzyme. Therefore, it can be envisaged that the topology of the UDP-binding site may be quite comparable in the concerned glycosyltransferases. An important feature in the UDP pocket is the presence of a metal cofactor, usually Mn 2+ , which is required by most of the UDP-dependent transferases for activity. The exceptions might appear to be β-1,6-GlcNAc-Ts, since their activity does not depend on the addition of a metal cofactor to the medium, however, it is assumed that these enzymes already contain a tightly bound metal ion. (14). The divalent cation contributes to the binding of UDP-GlcNAc in the binding site through strong interactions with the pyrophosphate group of the nucleotide. The nature of these interactions presumably determines the conformation adopted by the pyrophosphate group during the reaction. Without a doubt, the metal also plays an important role in the stabilization of the leaving group, UDP, which sees its formal charge changing from 0 to −1 as the C1-O1 bond is cleaved. It has been shown that a particular aspartate from the DXD motif, contained in many glycosyltransferases and involved in the binding of the nucleotide-sugar, is crucial for binding the divalent ion associated with the nucleotide. (46) In agreement with these data, the GnT homology models (Tables 10 and 11) have usually a glutamate residue in the vicinity of the pyrophosphate-binding site. A complex of UDP.Mn 2+  was found in the products of galactosyltransferase reactions, (28) which indicates that this particular aspartate residue may as well play an important role in the removal of the UDP-metal complex from the reaction site.  
     [0520] During the nucleophilic attack of the acceptor on the anomeric carbon, calculation of reaction pathways clearly showed the elongation of the C1-O1 linkage accompanied by conformational rearrangement of the glucopyranose ring. As the catalytic reaction proceeds, modifications at the reaction center move the sugar residue closer to the sugar-binding pocket. Interactions between the sugar and the enzyme benefit from this movement. As reactants get closer to the transition state, interactions with the enzyme increase and become crucial for the stabilization of the TS during the rate-limiting step. Relevant structural features within the enzyme active site should reflect the specificity and the structure of the transition state for a particular enzyme. The specificity for a particular sugar residue that differentiates UDP-GlcNAc, UDP-Glc, UDP-GalNAc, and UDP-Gal is likely produced by a sensitive array of hydrogen bonds, hydrophobic, and electrostatic interactions. Though the structure of the “sugar transition state pocket” is not experimentally known, one can hypothesize that this pocket will likely accommodate specific interactions with the proton-rich part of the half-chair sugar ring. Some amino acid residues located in the neighborhood of the N-acetyl group at C2 could also be responsible for the specificity of the enzyme distinguishing for example between UDP-GlcNAc and UDP-Glc substrates. In the case of A/B glycosyltransferases, (42) the difference for the donor specificity, UDP-Gal vs. UDP-GalNAc, has been shown to reside in the different nature of a single amino acid, e.g. methionine vs. leucine, interacting favorably with the N-acetyl group of the donor. In the same way, properly oriented amino acids should preferentially interact with the equatorially oriented hydroxyl group at the C4 atom of GlcNAc and not with the axially oriented OH4 of GalNac. Indeed, the docking modeling of UDP-GlcNAc into Core2L GnT supports these assumptions, showing a specific hydrogen bond between the OH4 from GlcNAc and Ser-l 58 and a stacking interaction of the N-Acetyl group from GlcNAc with Leu-163. Such interactions would not be possible in a different type of sugar residue (i.e. Glc, Gal, GalNAc or Man).  
     [0521] Concerning the acceptor-binding site, it should reflect the differences appearing in the oligosaccharide-acceptor structures, specific for each N-acetylglucosaminyltransferase, and what contributes to the specificity of the enzyme. In the case of a general base mechanism, a catalytic base, presumably an aspartate or a glutamate residue, is likely to be positioned at a proper distance from the hydroxyl group of the oligosaccharide-acceptor where the sugar transfer will occur. In the homology models, a catalytic base (see Tables 10, 11, 12, and 13) is usually present in the neighborhood of the GlcNAc and oligosaccharide acceptor moieties. Inhibition studies of GlcNAc-T V revealed (47) that the α-D-mannopyranosyl residue to which GlcNAc-T V transfers is not tightly bound to the enzyme prior to the transfer of GlcNAc from the donor. This flexibility may allow the α-D-mannopyranosyl residue to adopt the optimal position for the nucleophilic attack. In the computed model of the GnT I-Transition state complex (FIG. 10), the oligosaccharide-acceptor binds into a canal formed by a patch of hydrophobic residues (Phe-181, Tyr-184, Phe-289 and His-178). The key trimannosyl residues of the oligosaccharide-acceptor dock onto this region to stabilize the enzyme-transition state complex.  
     [0522] This example describes results on the catalytic mechanism and the homology modeling of GnTs and their complexes with ligands. These results contribute to the understanding of the reaction mechanism catalyzed by GnTs and to the essential requirements for a rational design of inhibitors. The results are consistent with the experimental data.  
     [0523] While the present invention has been described with reference to what are presently considered to be the preferred examples, it is to be understood that the invention is not limited to the disclosed examples. To the contrary, the invention is intended to cover various modifications and equivalent arrangements included within the spirit and scope of the appended claims.  
     [0524] All publications, patents and patent applications are herein incorporated by reference in their entirety to the same extent as if each individual publication, patent or patent application was specifically and individually indicated to be incorporated by reference in its entirety.  
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               TABLE 1                       REMARK                                                                                    ATOM   1   CB   ALA   106A   −17.148   −1.078   17.481   1.00   0.00   −0.159   16.15   4.00       ATOM   2   HB1   ALA   106A   −16.722   −0.081   17.603   1.00   0.00   0.053   0.00   0.00       ATOM   3   HB2   ALA   106A   −17.977   −1.206   18.176   1.00   0.00   0.053   0.00   0.00       ATOM   4   HB3   ALA   106A   −16.383   −1.826   17.686   1.00   0.00   0.053   0.00   0.00       ATOM   5   C   ALA   106A   −16.506   −1.033   15.073   1.00   0.00   0.396   9.82   4.00       ATOM   6   O   ALA   106A   −15.407   −1.538   15.276   1.00   0.00   −0.396   8.17   −17.40       ATOM   7   N   ALA   106A   −18.246   −2.612   15.849   1.00   0.00   −0.580   9.00   −17.40       ATOM   8   HN1   ALA   106A   −19.264   −2.530   15.721   1.00   0.00   0.249   0.00   0.00       ATOM   9   HN2   ALA   106A   −17.830   −3.050   15.015   1.00   0.00   0.249   0.00   0.00       ATOM   10   CA   ALA   106A   −17.654   −1.245   16.045   1.00   0.00   0.030   9.40   4.00       ATOM   11   HA   ALA   106A   −18.412   −0.482   15.869   1.00   0.00   0.053   0.00   0.00       ATOM   12   N   VAL   107   −16.765   −0.282   14.012   1.00   0.00   −0.650   9.00   −17.40       ATOM   13   HN   VAL   107   −17.706   0.118   13.890   1.00   0.00   0.440   0.00   0.00       ATOM   14   CA   VAL   107   −15.742   −0.016   13.021   1.00   0.00   0.158   9.40   4.00       ATOM   15   HA   VAL   107   −15.072   −0.874   12.966   1.00   0.00   0.053   0.00   0.00       ATOM   16   CB   VAL   107   −16.385   0.191   11.638   1.00   0.00   −0.053   9.40   4.00       ATOM   17   HB   VAL   107   −17.143   0.972   11.685   1.00   0.00   0.053   0.00   0.00       ATOM   18   CG1   VAL   107   −15.336   0.599   10.624   1.00   0.00   −0.159   16.15   4.00       ATOM   19   HG1   VAL   107   −15.806   0.741   9.651   1.00   0.00   0.053   0.00   0.00       ATOM   20   HG1   VAL   107   −14.867   1.530   10.940   1.00   0.00   0.053   0.00   0.00       ATOM   21   HG1   VAL   107   −14.578   −0.181   10.550   1.00   0.00   0.053   0.00   0.00       ATOM   22   CG2   VAL   107   −17.075   −1.098   11.206   1.00   0.00   −0.159   16.15   4.00       ATOM   23   HG2   VAL   107   −17.531   −0.955   10.226   1.00   0.00   0.053   0.00   0.00       ATOM   24   HG2   VAL   107   −16.341   −1.902   11.150   1.00   0.00   0.053   0.00   0.00       ATOM   25   HG2   VAL   107   −17.845   −1.358   11.931   1.00   0.00   0.053   0.00   0.00       ATOM   26   C   VAL   107   −14.964   1.229   13.437   1.00   0.00   0.396   9.82   4.00       ATOM   27   O   VAL   107   −15.559   2.286   13.678   1.00   0.00   −0.396   8.17   −17.40       ATOM   28   N   ILE   108   −13.641   1.098   13.523   1.00   0.00   −0.650   9.00   −17.40       ATOM   29   HN   ILE   108   −13.215   0.185   13.304   1.00   0.00   0.440   0.00   0.00       ATOM   30   CA   ILE   108   −12.772   2.209   13.918   1.00   0.00   0.158   9.40   4.00       ATOM   31   HA   ILE   108   −13.380   3.076   14.173   1.00   0.00   0.053   0.00   0.00       ATOM   32   CB   ILE   108   −11.894   1.841   15.128   1.00   0.00   −0.053   9.40   4.00       ATOM   33   HB   ILE   108   −11.260   0.989   14.880   1.00   0.00   0.053   0.00   0.00       ATOM   34   CG2   ILE   108   −11.002   3.039   15.511   1.00   0.00   −0.159   16.15   4.00       ATOM   35   HG2   ILE   108   −10.383   2.772   16.367   1.00   0.00   0.053   0.00   0.00       ATOM   36   HG2   ILE   108   −10.361   3.300   14.668   1.00   0.00   0.053   0.00   0.00       ATOM   37   HG2   ILE   108   −11.629   3.892   15.768   1.00   0.00   0.053   0.00   0.00       ATOM   38   CG1   ILE   108   −12.776   1.453   16.315   1.00   0.00   −0.106   12.77   4.00       ATOM   39   HG1   ILE   108   −13.473   0.649   16.081   1.00   0.00   0.053   0.00   0.00       ATOM   40   HG1   ILE   108   −13.387   2.279   16.678   1.00   0.00   0.053   0.00   0.00       ATOM   41   CDl   ILE   108   −11.971   0.967   17.524   1.00   0.00   −0.159   16.15   4.00       ATOM   42   HD1   ILE   108   −12.652   0.706   18.334   1.00   0.00   0.053   0.00   0.00       ATOM   43   HD1   ILE   108   −11.387   0.089   17.244   1.00   0.00   0.053   0.00   0.00       ATOM   44   HD1   ILE   108   −11.299   1.758   17.855   1.00   0.00   0.053   0.00   0.00       ATOM   45   C   ILE   108   −11.845   2.565   12.767   1.00   0.00   0.396   9.82   4.00       ATOM   46   O   ILE   108   −10.877   1.862   12.498   1.00   0.00   −0.396   8.17   −17.40       ATOM   47   N   PRO   109   −12.135   3.670   12.073   1.00   0.00   −0.422   9.00   −17.40       ATOM   48   CD   PRO   109   −13.304   4.556   12.253   1.00   0.00   0.105   12.77   4.00       ATOM   49   HD1   PRO   109   −13.420   4.849   13.296   1.00   0.00   0.053   0.00   0.00       ATOM   50   HD2   PRO   109   −14.225   4.062   11.944   1.00   0.00   0.053   0.00   0.00       ATOM   51   CA   PRO   109   −11.316   4.106   10.944   1.00   0.00   0.158   9.40   4.00       ATOM   52   HA   PRO   109   −11.017   3.286   10.290   1.00   0.00   0.053   0.00   0.00       ATOM   53   CB   PRO   109   −12.236   5.070   10.215   1.00   0.00   −0.106   12.77   4.00       ATOM   54   HB1   PRO   109   −12.913   4.543   9.543   1.00   0.00   0.053   0.00   0.00       ATOM   55   HB2   PRO   109   −11.671   5.783   9.615   1.00   0.00   0.053   0.00   0.00       ATOM   56   CG   PRO   109   −12.961   5.730   11.366   1.00   0.00   −0.106   12.77   4.00       ATOM   57   HG1   PRO   109   −13.850   6.257   11.022   1.00   0.00   0.053   0.00   0.00       ATOM   58   HG2   PRO   109   −12.322   6.453   11.872   1.00   0.00   0.053   0.00   0.00       ATOM   59   C   PRO   109   −10.025   4.780   11.370   1.00   0.00   0.396   9.82   4.00       ATOM   60   O   PRO   109   −9.933   5.391   12.450   1.00   0.00   −0.396   8.17   −17.40       ATOM   61   N   ILE   110   −9.010   4.618   10.532   1.00   0.00   −0.650   9.00   −17.40       ATOM   62   HN   ILE   110   −9.128   4.021   9.700   1.00   0.00   0.440   0.00   0.00       ATOM   63   CA   ILE   110   −7.740   5.266   10.768   1.00   0.00   0.158   9.40   4.00       ATOM   64   HA   ILE   110   −7.645   5.602   11.800   1.00   0.00   0.053   0.00   0.00       ATOM   65   CB   ILE   110   −6.542   4.379   10.376   1.00   0.00   −0.053   9.40   4.00       ATOM   66   HB   ILE   110   −6.559   4.187   9.303   1.00   0.00   0.053   0.00   0.00       ATOM   67   CG2   ILE   110   −5.217   5.093   10.742   1.00   0.00   −0.159   16.15   4.00       ATOM   68   HG2   ILE   110   −4.373   4.461   10.462   1.00   0.00   0.053   0.00   0.00       ATOM   69   HG2   ILE   110   −5.153   6.040   10.206   1.00   0.00   0.053   0.00   0.00       ATOM   70   HG2   ILE   110   −5.189   5.280   11.815   1.00   0.00   0.053   0.00   0.00       ATOM   71   CG1   ILE   110   −6.673   3.009   11.041   1.00   0.00   −0.106   12.77   4.00       ATOM   72   HG1   ILE   110   −5.827   2.397   10.726   1.00   0.00   0.053   0.00   0.00       ATOM   73   HG1   ILE   110   −7.614   2.564   10.717   1.00   0.00   0.053   0.00   0.00       ATOM   74   CD1   ILE   110   −6.679   3.028   12.571   1.00   0.00   −0.159   16.15   4.00       ATOM   75   HD1   ILE   110   −6.775   2.009   12.947   1.00   0.00   0.053   0.00   0.00       ATOM   76   HD1   ILE   110   −5.746   3.461   12.933   1.00   0.00   0.053   0.00   0.00       ATOM   77   HD1   ILE   110   −7.518   3.626   12.924   1.00   0.00   0.053   0.00   0.00       ATOM   78   C   ILE   110   −7.821   6.417   9.778   1.00   0.00   0.396   9.82   4.00       ATOM   79   O   ILE   110   −7.960   6.185   8.568   1.00   0.00   −0.396   8.17   −17.40       ATOM   80   N   LEU   111   −7.772   7.644   10.288   1.00   0.00   −0.650   9.00   −17.40       ATOM   81   HN   LEU   111   −7.701   7.766   11.308   1.00   0.00   0.440   0.00   0.00       ATOM   82   CA   LEU   111   −7.817   8.815   9.429   1.00   0.00   0.158   9.40   4.00       ATOM   83   HA   LEU   111   −8.247   8.489   8.482   1.00   0.00   0.053   0.00   0.00       ATOM   84   CB   LEU   111   −8.659   9.929   10.051   1.00   0.00   −0.106   12.77   4.00       ATOM   85   HB1   LEU   111   −8.370   10.024   11.098   1.00   0.00   0.053   0.00   0.00       ATOM   86   HB2   LEU   111   −9.708   9.648   9.960   1.00   0.00   0.053   0.00   0.00       ATOM   87   CG   LEU   111   −8.502   11.311   9.410   1.00   0.00   −0.053   9.40   4.00       ATOM   88   HG   LEU   111   −7.462   11.633   9.457   1.00   0.00   0.053   0.00   0.00       ATOM   89   CD1   LEU   111   −8.934   11.268   7.944   1.00   0.00   −0.159   16.15   4.00       ATOM   90   HD1   LEU   111   −8.817   12.257   7.501   1.00   0.00   0.053   0.00   0.00       ATOM   91   HD1   LEU   111   −8.314   10.552   7.403   1.00   0.00   0.053   0.00   0.00       ATOM   92   HD1   LEU   111   −9.978   10.963   7.881   1.00   0.00   0.053   0.00   0.00       ATOM   93   CD2   LEU   111   −9.351   12.310   10.180   1.00   0.00   −0.159   16.15   4.00       ATOM   94   HD2   LEU   111   −9.246   13.298   9.731   1.00   0.00   0.053   0.00   0.00       ATOM   95   HD2   LEU   111   −10.396   12.003   10.143   1.00   0.00   0.053   0.00   0.00       ATOM   96   HD2   LEU   111   −9.019   12.345   11.217   1.00   0.00   0.053   0.00   0.00       ATOM   97   C   LEU   111   −6.380   9.295   9.273   1.00   0.00   0.396   9.82   4.00       ATOM   98   O   LEU   111   −5.758   9.752   10.230   1.00   0.00   −0.396   8.17   −17.40       ATOM   99   N   VAL   112   −5.854   9.151   8.068   1.00   0.00   −0.650   9.00   −17.40       ATOM   100   HN   VAL   112   −6.417   8.712   7.325   1.00   0.00   0.440   0.00   0.00       ATOM   101   CA   VAL   112   −4.503   9.594   7.762   1.00   0.00   0.158   9.40   4.00       ATOM   102   HA   VAL   112   −3.905   9.594   8.673   1.00   0.00   0.053   0.00   0.00       ATOM   103   CB   VAL   112   −3.834   8.632   6.751   1.00   0.00   −0.053   9.40   4.00       ATOM   104   HB   VAL   112   −4.445   8.521   5.855   1.00   0.00   0.053   0.00   0.00       ATOM   105   CG1   VAL   112   −2.476   9.150   6.329   1.00   0.00   −0.159   16.15   4.00       ATOM   106   HG1   VAL   112   −2.026   8.456   5.618   1.00   0.00   0.053   0.00   0.00       ATOM   107   HG1   VAL   112   −2.589   10.127   5.859   1.00   0.00   0.053   0.00   0.00       ATOM   108   HG1   VAL   112   −1.832   9.240   7.204   1.00   0.00   0.053   0.00   0.00       ATOM   109   CG2   VAL   112   −3.702   7.236   7.371   1.00   0.00   −0.159   16.15   4.00       ATOM   110   HG2   VAL   112   −3.230   6.562   6.655   1.00   0.00   0.053   0.00   0.00       ATOM   111   HG2   VAL   112   −3.090   7.294   8.271   1.00   0.00   0.053   0.00   0.00       ATOM   112   HG2   VAL   112   −4.691   6.857   7.628   1.00   0.00   0.053   0.00   0.00       ATOM   113   C   VAL   112   −4.549   11.016   7.179   1.00   0.00   0.396   9.82   4.00       ATOM   114   O   VAL   112   −5.245   11.273   6.188   1.00   0.00   −0.396   8.17   −17.40       ATOM   115   N   ILE   113   −3.802   11.924   7.806   1.00   0.00   −0.650   9.00   −17.40       ATOM   116   HN   ILE   113   −3.260   11.626   8.630   1.00   0.00   0.440   0.00   0.00       ATOM   117   CA   ILE   113   −3.713   13.318   7.384   1.00   0.00   0.158   9.40   4.00       ATOM   118   HA   ILE   113   −4.610   13.526   6.801   1.00   0.00   0.053   0.00   0.00       ATOM   119   CB   ILE   113   −3.687   14.304   8.604   1.00   0.00   −0.053   9.40   4.00       ATOM   120   HB   ILE   113   −2.859   14.067   9.272   1.00   0.00   0.053   0.00   0.00       ATOM   121   CG2   ILE   113   −3.520   15.752   8.126   1.00   0.00   −0.159   16.15   4.00       ATOM   122   HG2   ILE   113   −3.504   16.419   8.987   1.00   0.00   0.053   0.00   0.00       ATOM   123   HG2   ILE   113   −2.584   15.847   7.575   1.00   0.00   0.053   0.00   0.00       ATOM   124   HG2   ILE   113   −4.352   16.018   7.475   1.00   0.00   0.053   0.00   0.00       ATOM   125   CG1   ILE   113   −5.014   14.224   9.377   1.00   0.00   −0.106   12.77   4.00       ATOM   126   HG1   ILE   113   −5.892   14.359   8.746   1.00   0.00   0.053   0.00   0.00       ATOM   127   HG1   ILE   113   −5.105   14.976   10.160   1.00   0.00   0.053   0.00   0.00       ATOM   128   CD1   ILE   113   −5.223   12.918   10.063   1.00   0.00   −0.159   16.15   4.00       ATOM   129   HD1   ILE   113   −6.178   12.931   10.588   1.00   0.00   0.053   0.00   0.00       ATOM   130   HD1   ILE   113   −5.226   12.115   9.325   1.00   0.00   0.053   0.00   0.00       ATOM   131   HD1   ILE   113   −4.417   12.749   10.778   1.00   0.00   0.053   0.00   0.00       ATOM   132   C   ILE   113   −2.445   13.442   6.549   1.00   0.00   0.396   9.82   4.00       ATOM   133   O   ILE   113   −1.349   13.096   7.003   1.00   0.00   −0.396   8.17   −17.40       ATOM   134   N   ALA   114   −2.619   13.927   5.320   1.00   0.00   −0.650   9.00   −17.40       ATOM   135   HN   ALA   114   −3.564   14.220   5.035   1.00   0.00   0.440   0.00   0.00       ATOM   136   CA   ALA   114   −1.526   14.061   4.358   1.00   0.00   0.158   9.40   4.00       ATOM   137   HA   ALA   114   −0.556   13.990   4.851   1.00   0.00   0.053   0.00   0.00       ATOM   138   CB   ALA   114   −1.616   12.899   3.319   1.00   0.00   −0.159   16.15   4.00       ATOM   139   HB1   ALA   114   −0.803   12.992   2.598   1.00   0.00   0.053   0.00   0.00       ATOM   140   HB2   ALA   114   −1.535   11.942   3.835   1.00   0.00   0.053   0.00   0.00       ATOM   141   HB3   ALA   114   −2.571   12.950   2.797   1.00   0.00   0.053   0.00   0.00       ATOM   142   C   ALA   114   −1.585   15.410   3.638   1.00   0.00   0.396   9.82   4.00       ATOM   143   O   ALA   114   −2.595   16.112   3.705   1.00   0.00   −0.396   8.17   −17.40       ATOM   144   N   CYS   115   −0.504   15.768   2.938   1.00   0.00   −0.650   9.00   −17.40       ATOM   145   HN   CYS   115   0.311   15.139   2.908   1.00   0.00   0.440   0.00   0.00       ATOM   146   CA   CYS   115   −0.459   17.042   2.211   1.00   0.00   0.158   9.40   4.00       ATOM   147   HA   CYS   115   −1.428   17.348   1.819   1.00   0.00   0.053   0.00   0.00       ATOM   148   C   CYS   115   0.474   17.015   1.007   1.00   0.00   0.396   9.82   4.00       ATOM   149   O   CYS   115   0.035   16.810   −0.139   1.00   0.00   −0.396   8.17   −17.40       ATOM   150   CB   CYS   115   −0.048   18.162   3.182   1.00   0.00   −0.041   12.77   4.00       ATOM   151   HB1   CYS   115   0.803   17.788   3.751   1.00   0.00   0.053   0.00   0.00       ATOM   152   HB2   CYS   115   −0.910   18.359   3.818   1.00   0.00   0.053   0.00   0.00       ATOM   153   SG   CYS   115   0.470   19.793   2.539   1.00   0.00   −0.065   19.93   −6.40       ATOM   154   N   ASP   116P   1.766   17.200   1.268   1.00   0.00   −0.650   9.00   −17.40       ATOM   155   HN   ASP   116P   2.079   17.312   2.242   1.00   0.00   0.440   0.00   0.00       ATOM   156   CA   ASP   116P   2.737   17.245   0.189   1.00   0.00   0.158   9.40   4.00       ATOM   157   HA   ASP   116P   2.249   16.867   −0.709   1.00   0.00   0.053   0.00   0.00       ATOM   158   CB   ASP   116P   3.111   18.711   −0.106   1.00   0.00   −0.336   12.77   4.00       ATOM   159   HB1   ASP   116P   2.257   19.320   −0.403   1.00   0.00   0.053   0.00   0.00       ATOM   160   HB2   ASP   116P   3.836   18.814   −0.913   1.00   0.00   0.053   0.00   0.00       ATOM   161   CG   ASP   116P   3.729   19.429   1.093   1.00   0.00   0.297   9.82   4.00       ATOM   162   OD1   ASP   116P   3.864   20.668   1.027   1.00   0.00   −0.534   8.17   −18.95       ATOM   163   OD2   ASP   116P   4.093   18.779   2.096   1.00   0.00   −0.534   8.17   −18.95       ATOM   164   C   ASP   116P   4.003   16.435   0.371   1.00   0.00   0.396   9.82   4.00       ATOM   165   O   ASP   116P   5.038   16.772   −0.228   1.00   0.00   −0.396   8.17   −17.40       ATOM   166   N   ARG   117G   3.943   15.390   1.198   1.00   0.00   −0.650   9.00   −17.40       ATOM   167   HN   ARG   117G   3.065   15.189   1.697   1.00   0.00   0.440   0.00   0.00       ATOM   168   CA   ARG   117G   5.101   14.527   1.406   1.00   0.00   0.158   9.40   4.00       ATOM   169   HA   ARG   117G   5.955   14.953   0.879   1.00   0.00   0.053   0.00   0.00       ATOM   170   CB   ARG   117G   5.454   14.440   2.905   1.00   0.00   −0.106   12.77   4.00       ATOM   171   HB1   ARG   117G   6.128   13.617   3.144   1.00   0.00   0.053   0.00   0.00       ATOM   172   HB2   ARG   117G   4.585   14.294   3.547   1.00   0.00   0.053   0.00   0.00       ATOM   173   CG   ARG   117G   6.149   15.705   3.445   1.00   0.00   −0.106   12.77   4.00       ATOM   174   HG1   ARG   117G   5.526   16.597   3.384   1.00   0.00   0.053   0.00   0.00       ATOM   175   HG2   ARG   117G   7.065   15.953   2.910   1.00   0.00   0.053   0.00   0.00       ATOM   176   CD   ARG   117G   6.560   15.589   4.939   1.00   0.00   0.374   12.77   4.00       ATOM   177   HD1   ARG   117G   7.067   16.479   5.310   1.00   0.00   0.053   0.00   0.00       ATOM   178   HD2   ARG   117G   7.240   14.758   5.128   1.00   0.00   0.053   0.00   0.00       ATOM   179   NE   ARG   117G   5.422   15.381   5.826   1.00   0.00   −0.819   9.00   −24.67       ATOM   180   HE   ARG   117G   4.617   14.851   5.461   1.00   0.00   0.407   0.00   0.00       ATOM   181   CZ   ARG   117G   5.354   15.831   7.077   1.00   0.00   0.796   6.95   4.00       ATOM   182   NH1   ARG   117G   6.376   16.534   7.595   1.00   0.00   −0.746   9.00   −24.67       ATOM   183   HH1   ARG   117G   6.323   16.882   8.563   1.00   0.00   0.407   0.00   0.00       ATOM   184   HH1   ARG   117G   7.211   16.724   7.024   1.00   0.00   0.407   0.00   0.00       ATOM   185   NH2   ARG   117G   4.267   15.584   7.808   1.00   0.00   −0.746   9.00   −24.67       ATOM   186   HH2   ARG   117G   4.208   15.929   8.776   1.00   0.00   0.407   0.00   0.00       ATOM   187   HH2   ARG   117G   3.485   15.047   7.404   1.00   0.00   0.407   0.00   0.00       ATOM   188   C   ARG   117G   4.783   13.136   0.856   1.00   0.00   0.396   9.82   4.00       ATOM   189   O   ARG   117G   3.832   12.475   1.306   1.00   0.00   −0.396   8.17   −17.40       ATOM   190   N   SER   118   5.581   12.692   −0.111   1.00   0.00   −0.650   9.00   −17.40       ATOM   191   HN   SER   118   6.356   13.288   −0.433   1.00   0.00   0.440   0.00   0.00       ATOM   192   CA   SER   118   5.390   11.388   −0.728   1.00   0.00   0.158   9.40   4.00       ATOM   193   HA   SER   118   4.363   11.252   −1.068   1.00   0.00   0.053   0.00   0.00       ATOM   194   CB   SER   118   6.266   11.235   −1.983   1.00   0.00   0.007   12.77   4.00       ATOM   195   HB1   SER   118   5.990   11.965   −2.744   1.00   0.00   0.053   0.00   0.00       ATOM   196   HB2   SER   118   6.156   10.241   −2.418   1.00   0.00   0.053   0.00   0.00       ATOM   197   OG   SER   118   7.640   11.426   −1.672   1.00   0.00   −0.537   11.04   −17.40       ATOM   198   HG   SER   118   8.102   11.920   −2.449   1.00   0.00   0.424   0.00   0.00       ATOM   199   C   SER   118   5.696   10.269   0.236   1.00   0.00   0.396   9.82   4.00       ATOM   200   O   SER   118   5.278   9.133   0.007   1.00   0.00   −0.396   8.17   −17.40       ATOM   201   N   THR   119   6.421   10.588   1.304   1.00   0.00   −0.650   9.00   −17.40       ATOM   202   HN   THR   119   6.753   11.556   1.415   1.00   0.00   0.440   0.00   0.00       ATOM   203   CA   THR   119   6.756   9.602   2.318   1.00   0.00   0.158   9.40   4.00       ATOM   204   HA   THR   119   7.211   8.714   1.878   1.00   0.00   0.053   0.00   0.00       ATOM   205   CB   THR   119   7.826   10.147   3.300   1.00   0.00   0.060   9.40   4.00       ATOM   206   HB   THR   119   7.958   9.460   4.136   1.00   0.00   0.053   0.00   0.00       ATOM   207   OG1   THR   119   7.413   11.418   3.813   1.00   0.00   −0.537   11.04   −17.40       ATOM   208   HG1   THR   119   8.175   12.100   3.696   1.00   0.00   0.424   0.00   0.00       ATOM   209   CG2   THR   119   9.167   10.310   2.589   1.00   0.00   −0.159   16.15   4.00       ATOM   210   HG2   THR   119   9.907   10.693   3.291   1.00   0.00   0.053   0.00   0.00       ATOM   211   HG2   THR   119   9.495   9.343   2.206   1.00   0.00   0.053   0.00   0.00       ATOM   212   HG2   THR   119   9.056   11.009   1.760   1.00   0.00   0.053   0.00   0.00       ATOM   213   C   THR   119   5.508   9.142   3.092   1.00   0.00   0.396   9.82   4.00       ATOM   214   O   THR   119   5.593   8.372   4.060   1.00   0.00   −0.396   8.17   −17.40       ATOM   215   N   VAL   120   4.342   9.636   2.685   1.00   0.00   −0.650   9.00   −17.40       ATOM   216   HN   VAL   120   4.310   10.347   1.941   1.00   0.00   0.440   0.00   0.00       ATOM   217   CA   VAL   120   3.117   9.164   3.297   1.00   0.00   0.158   9.40   4.00       ATOM   218   HA   VAL   120   3.126   9.327   4.374   1.00   0.00   0.053   0.00   0.00       ATOM   219   CB   VAL   120   1.871   9.876   2.703   1.00   0.00   −0.053   9.40   4.00       ATOM   220   HB   VAL   120   1.914   10.944   2.914   1.00   0.00   0.053   0.00   0.00       ATOM   221   CG1   VAL   120   1.823   9.673   1.187   1.00   0.00   −0.159   16.15   4.00       ATOM   222   HG1   VAL   120   0.945   10.176   0.780   1.00   0.00   0.053   0.00   0.00       ATOM   223   HG1   VAL   120   2.722   10.090   0.735   1.00   0.00   0.053   0.00   0.00       ATOM   224   HG1   VAL   120   1.766   8.607   0.964   1.00   0.00   0.053   0.00   0.00       ATOM   225   CG2   VAL   120   0.596   9.324   3.360   1.00   0.00   −0.159   16.15   4.00       ATOM   226   HG2   VAL   120   −0.276   9.825   2.940   1.00   0.00   0.053   0.00   0.00       ATOM   227   HG2   VAL   120   0.523   8.252   3.171   1.00   0.00   0.053   0.00   0.00       ATOM   228   HG2   VAL   120   0.634   9.501   4.435   1.00   0.00   0.053   0.00   0.00       ATOM   229   C   VAL   120   3.117   7.657   2.937   1.00   0.00   0.396   9.82   4.00       ATOM   230   O   VAL   120   2.421   6.852   3.557   1.00   0.00   −0.396   8.17   −17.40       ATOM   231   N   ARG   121G   3.929   7.294   1.935   1.00   0.00   −0.650   9.00   −17.40       ATOM   232   HN   ARG   121G   4.469   8.023   1.448   1.00   0.00   0.440   0.00   0.00       ATOM   233   CA   ARG   121G   4.080   5.898   1.503   1.00   0.00   0.158   9.40   4.00       ATOM   234   HA   ARG   121G   3.131   5.530   1.113   1.00   0.00   0.053   0.00   0.00       ATOM   235   CB   ARG   121G   5.142   5.783   0.382   1.00   0.00   −0.106   12.77   4.00       ATOM   236   HB1   ARG   121G   6.087   6.162   0.768   1.00   0.00   0.053   0.00   0.00       ATOM   237   HB2   ARG   121G   4.806   6.377   −0.467   1.00   0.00   0.053   0.00   0.00       ATOM   238   CG   ARG   121G   5.389   4.348   −0.123   1.00   0.00   −0.106   12.77   4.00       ATOM   239   HG1   ARG   121G   4.502   3.908   −0.580   1.00   0.00   0.053   0.00   0.00       ATOM   240   HG2   ARG   121G   5.689   3.669   0.674   1.00   0.00   0.053   0.00   0.00       ATOM   241   CD   ARG   121G   6.506   4.281   −1.192   1.00   0.00   0.374   12.77   4.00       ATOM   242   HD1   ARG   121G   6.758   3.261   −1.484   1.00   0.00   0.053   0.00   0.00       ATOM   243   HD2   ARG   121G   7.441   4.731   −0.862   1.00   0.00   0.053   0.00   0.00       ATOM   244   NE   ARG   121G   6.155   4.968   −2.430   1.00   0.00   −0.819   9.00   −24.67       ATOM   245   HE   ARG   121G   6.554   5.904   −2.586   1.00   0.00   0.407   0.00   0.00       ATOM   246   CZ   ARG   121G   5.358   4.474   −3.371   1.00   0.00   0.796   6.95   4.00       ATOM   247   NH1   ARG   121G   4.818   3.265   −3.225   1.00   0.00   −0.746   9.00   −24.67       ATOM   248   HH1   ARG   121G   4.200   2.885   −3.957   1.00   0.00   0.407   0.00   0.00       ATOM   249   HH1   ARG   121G   5.018   2.710   −2.381   1.00   0.00   0.407   0.00   0.00       ATOM   250   NH2   ARG   121G   5.101   5.191   −4.463   1.00   0.00   −0.746   9.00   −24.67       ATOM   251   HH2   ARG   121G   4.483   4.811   −5.195   1.00   0.00   0.407   0.00   0.00       ATOM   252   HH2   ARG   121G   5.519   6.125   −4.576   1.00   0.00   0.407   0.00   0.00       ATOM   253   C   ARG   121G   4.507   5.033   2.694   1.00   0.00   0.396   9.82   4.00       ATOM   254   O   ARG   121G   3.917   3.990   2.969   1.00   0.00   −0.396   8.17   −17.40       ATOM   255   N   ARG   122G   5.532   5.476   3.410   1.00   0.00   −0.650   9.00   −17.40       ATOM   256   HN   ARG   122G   5.989   6.360   3.148   1.00   0.00   0.440   0.00   0.00       ATOM   257   CA   ARG   122G   6.017   4.732   4.557   1.00   0.00   0.158   9.40   4.00       ATOM   258   HA   ARG   122G   6.354   3.739   4.258   1.00   0.00   0.053   0.00   0.00       ATOM   259   CB   ARG   122G   7.234   5.443   5.156   1.00   0.00   −0.106   12.77   4.00       ATOM   260   HB1   ARG   122G   6.938   6.463   5.402   1.00   0.00   0.053   0.00   0.00       ATOM   261   HB2   ARG   122G   8.027   5.435   4.409   1.00   0.00   0.053   0.00   0.00       ATOM   262   CG   ARG   122G   7.804   4.827   6.418   1.00   0.00   −0.106   12.77   4.00       ATOM   263   HG1   ARG   122G   8.079   3.788   6.233   1.00   0.00   0.053   0.00   0.00       ATOM   264   HG2   ARG   122G   7.062   4.860   7.216   1.00   0.00   0.053   0.00   0.00       ATOM   265   CD   ARG   122G   9.047   5.601   6.861   1.00   0.00   0.374   12.77   4.00       ATOM   266   HD1   ARG   122G   8.840   6.670   6.912   1.00   0.00   0.053   0.00   0.00       ATOM   267   HD2   ARG   122G   9.868   5.448   6.161   1.00   0.00   0.053   0.00   0.00       ATOM   268   NE   ARG   122G   9.490   5.161   8.184   1.00   0.00   −0.819   9.00   −24.67       ATOM   269   HE   ARG   122G   8.889   4.495   8.692   1.00   0.00   0.407   0.00   0.00       ATOM   270   CZ   ARG   122G   10.614   5.558   8.780   1.00   0.00   0.796   6.95   4.00       ATOM   271   NH1   ARG   122G   11.429   6.408   8.175   1.00   0.00   −0.746   9.00   −24.67       ATOM   272   HH1   ARG   122G   12.296   6.710   8.641   1.00   0.00   0.407   0.00   0.00       ATOM   273   HH1   ARG   122G   11.196   6.766   7.238   1.00   0.00   0.407   0.00   0.00       ATOM   274   NH2   ARG   122G   10.914   5.111   9.994   1.00   0.00   −0.746   9.00   −24.67       ATOM   275   HH2   ARG   122G   11.782   5.417   10.455   1.00   0.00   0.407   0.00   0.00       ATOM   276   HH2   ARG   122G   10.278   4.458   10.474   1.00   0.00   0.407   0.00   0.00       ATOM   277   C   ARG   122G   4.920   4.568   5.594   1.00   0.00   0.396   9.82   4.00       ATOM   278   O   ARG   122G   4.780   3.495   6.191   1.00   0.00   −0.396   8.17   −17.40       ATOM   279   N   CYSH   123S   4.141   5.628   5.811   1.00   0.00   −0.65   9.00   −17.40       ATOM   280   HN   CYSH   123S   4.313   6.497   5.286   1.00   0.00   0.44   0.00   0.00       ATOM   281   CA   CYSH   123S   3.053   5.582   6.773   1.00   0.00   0.15   9.40   4.00       ATOM   282   HA   CYSH   123S   3.446   5.330   7.758   1.00   0.00   0.05   0.00   0.00       ATOM   283   CB   CYSH   123S   2.374   6.958   6.867   1.00   0.00   −0.04   12.77   4.00       ATOM   284   HB1   CYSH   123S   2.053   7.247   5.866   1.00   0.00   0.05   0.00   0.00       ATOM   285   HB2   CYSH   123S   3.100   7.668   7.261   1.00   0.00   0.05   0.00   0.00       ATOM   286   SG   CYSH   123S   0.913   7.019   7.945   1.00   0.00   −0.25   19.93   −6.40       ATOM   287   HG   CYSH   123S   0.595   8.296   8.196   1.00   0.00   0.19   0.00   0.00       ATOM   288   C   CYSH   123S   2.041   4.526   6.350   1.00   0.00   0.39   9.82   4.00       ATOM   289   O   CYSH   123S   1.714   3.631   7.136   1.00   0.00   −0.39   8.17   −17.40       ATOM   290   N   LEU   124   1.573   4.609   5.102   1.00   0.00   −0.650   9.00   −17.40       ATOM   291   HN   LEU   124   1.922   5.348   4.475   1.00   0.00   0.440   0.00   0.00       ATOM   292   CA   LEU   124   0.575   3.667   4.616   1.00   0.00   0.158   9.40   4.00       ATOM   293   HA   LEU   124   −0.315   3.628   5.243   1.00   0.00   0.053   0.00   0.00       ATOM   294   CB   LEU   124   0.013   4.109   3.245   1.00   0.00   −0.106   12.77   4.00       ATOM   295   HB1   LEU   124   −0.630   3.307   2.883   1.00   0.00   0.053   0.00   0.00       ATOM   296   HB2   LEU   124   −0.862   4.269   2.581   1.00   0.00   0.053   0.00   0.00       ATOM   297   CG   LEU   124   −0.836   5.409   3.190   1.00   0.00   −0.053   9.40   4.00       ATOM   298   HG   LEU   124   −0.242   6.257   3.529   1.00   0.00   0.053   0.00   0.00       ATOM   299   CD1   LEU   124   −1.300   5.672   1.758   1.00   0.00   −0.159   16.15   4.00       ATOM   300   HD1   LEU   124   −1.894   6.585   1.730   1.00   0.00   0.053   0.00   0.00       ATOM   301   HD1   LEU   124   −0.431   5.784   1.109   1.00   0.00   0.053   0.00   0.00       ATOM   302   HD1   LEU   124   −1.905   4.834   1.412   1.00   0.00   0.053   0.00   0.00       ATOM   303   CD2   LEU   124   −2.062   5.280   4.106   1.00   0.00   −0.159   16.15   4.00       ATOM   304   HD2   LEU   124   −2.649   6.197   4.059   1.00   0.00   0.053   0.00   0.00       ATOM   305   HD2   LEU   124   −2.674   4.439   3.778   1.00   0.00   0.053   0.00   0.00       ATOM   306   HD2   LEU   124   −1.733   5.111   5.131   1.00   0.00   0.053   0.00   0.00       ATOM   307   C   LEU   124   1.093   2.232   4.545   1.00   0.00   0.396   9.82   4.00       ATOM   308   O   LEU   124   0.364   1.306   4.891   1.00   0.00   −0.396   8.17   −17.40       ATOM   309   N   ASP   125P   2.342   2.028   4.124   1.00   0.00   −0.650   9.00   −17.40       ATOM   310   HN   ASP   125P   2.940   2.820   3.852   1.00   0.00   0.440   0.00   0.00       ATOM   311   CA   ASP   125P   2.845   0.656   4.056   1.00   0.00   0.158   9.40   4.00       ATOM   312   HA   ASP   125P   2.300   0.058   3.324   1.00   0.00   0.053   0.00   0.00       ATOM   313   CB   ASP   125P   4.306   0.599   3.585   1.00   0.00   −0.336   12.77   4.00       ATOM   314   HB1   ASP   125P   4.748   −0.390   3.701   1.00   0.00   0.053   0.00   0.00       ATOM   315   HB2   ASP   125P   4.953   1.283   4.134   1.00   0.00   0.053   0.00   0.00       ATOM   316   CG   ASP   125P   4.466   0.961   2.110   1.00   0.00   0.297   9.82   4.00       ATOM   317   OD1   ASP   125P   3.486   0.881   1.331   1.00   0.00   −0.534   8.17   −18.95       ATOM   318   OD2   ASP   125P   5.596   1.314   1.724   1.00   0.00   −0.534   8.17   −18.95       ATOM   319   C   ASP   125P   2.722   −0.064   5.397   1.00   0.00   0.396   9.82   4.00       ATOM   320   O   ASP   125P   2.187   −1.171   5.449   1.00   0.00   −0.396   8.17   −17.40       ATOM   321   N   LYS   126S   3.175   0.578   6.474   1.00   0.00   −0.650   9.00   −17.40       ATOM   322   HN   LYS   126S   3.568   1.524   6.368   1.00   0.00   0.440   0.00   0.00       ATOM   323   CA   LYS   126S   3.125   −0.035   7.806   1.00   0.00   0.158   9.40   4.00       ATOM   324   HA   LYS   126S   3.619   −1.005   7.754   1.00   0.00   0.053   0.00   0.00       ATOM   325   CB   LYS   126S   3.918   0.808   8.802   1.00   0.00   −0.106   12.77   4.00       ATOM   326   HB1   LYS   126S   3.717   0.430   9.804   1.00   0.00   0.053   0.00   0.00       ATOM   327   HB2   LYS   126S   3.591   1.843   8.708   1.00   0.00   0.053   0.00   0.00       ATOM   328   CG   LYS   126S   5.425   0.781   8.594   1.00   0.00   −0.106   12.77   4.00       ATOM   329   HG1   LYS   126S   5.915   1.455   9.296   1.00   0.00   0.053   0.00   0.00       ATOM   330   HG2   LYS   126S   5.671   1.093   7.579   1.00   0.00   0.053   0.00   0.00       ATOM   331   CD   LYS   126S   5.965   −0.632   8.815   1.00   0.00   0.106   12.77   4.00       ATOM   332   HD1   LYS   126S   5.570   −1.337   8.083   1.00   0.00   0.053   0.00   0.00       ATOM   333   HD2   LYS   126S   5.704   −1.017   9.800   1.00   0.00   0.053   0.00   0.00       ATOM   334   CE   LYS   126S   7.486   −0.684   8.706   1.00   0.00   0.099   12.77   4.00       ATOM   335   HE1   LYS   126S   7.899   −1.672   8.907   1.00   0.00   0.053   0.00   0.00       ATOM   336   HE2   LYS   126S   7.991   −0.012   9.400   1.00   0.00   0.053   0.00   0.00       ATOM   337   NZ   LYS   126S   7.996   −0.310   7.351   1.00   0.00   −0.045   13.25   −39.20       ATOM   338   HZ1   LYS   126S   9.024   −0.364   7.343   1.00   0.00   0.280   0.00   0.00       ATOM   339   HZ2   LYS   126S   7.613   −0.958   6.648   1.00   0.00   0.280   0.00   0.00       ATOM   340   HZ3   LYS   126S   7.702   0.651   7.126   1.00   0.00   0.280   0.00   0.00       ATOM   341   C   LYS   126S   1.713   −0.265   8.347   1.00   0.00   0.396   9.82   4.00       ATOM   342   O   LYS   126S   1.438   −1.311   8.938   1.00   0.00   −0.396   8.17   −17.40       ATOM   343   N   LEU   127   0.817   0.703   8.150   1.00   0.00   −0.650   9.00   −17.40       ATOM   344   HN   LEU   127   1.099   1.562   7.657   1.00   0.00   0.440   0.00   0.00       ATOM   345   CA   LEU   127   −0.562   0.564   8.622   1.00   0.00   0.158   9.40   4.00       ATOM   346   HA   LEU   127   −0.576   0.405   9.700   1.00   0.00   0.053   0.00   0.00       ATOM   347   CB   LEU   127   −1.382   1.816   8.290   1.00   0.00   −0.106   12.77   4.00       ATOM   348   HB1   LEU   127   −2.432   1.527   8.330   1.00   0.00   0.053   0.00   0.00       ATOM   349   HB2   LEU   127   −1.085   2.133   7.290   1.00   0.00   0.053   0.00   0.00       ATOM   350   CG   LEU   127   −1.261   3.054   9.168   1.00   0.00   −0.053   9.40   4.00       ATOM   351   HG   LEU   127   −0.208   3.266   9.356   1.00   0.00   0.053   0.00   0.00       ATOM   352   CD1   LEU   127   −1.904   4.254   8.457   1.00   0.00   −0.159   16.15   4.00       ATOM   353   HD1   LEU   127   −1.816   5.139   9.086   1.00   0.00   0.053   0.00   0.00       ATOM   354   HD1   LEU   127   −1.395   4.430   7.509   1.00   0.00   0.053   0.00   0.00       ATOM   355   HD1   LEU   127   −2.957   4.044   8.269   1.00   0.00   0.053   0.00   0.00       ATOM   356   CD2   LEU   127   −1.950   2.806   10.483   1.00   0.00   −0.159   16.15   4.00       ATOM   357   HD2   LEU   127   −1.863   3.692   11.112   1.00   0.00   0.053   0.00   0.00       ATOM   358   HD2   LEU   127   −3.003   2.587   10.306   1.00   0.00   0.053   0.00   0.00       ATOM   359   HD2   LEU   127   −1.482   1.958   10.984   1.00   0.00   0.053   0.00   0.00       ATOM   360   C   LEU   127   −1.230   −0.620   7.946   1.00   0.00   0.396   9.82   4.00       ATOM   361   O   LEU   127   −1.886   −1.433   8.583   1.00   0.00   −0.396   8.17   −17.40       ATOM   362   N   LEU   128   −1.076   −0.678   6.631   1.00   0.00   −0.650   9.00   −17.40       ATOM   363   HN   LEU   128   −0.515   0.048   6.164   1.00   0.00   0.440   0.00   0.00       ATOM   364   CA   LEU   128   −1.668   −1.726   5.828   1.00   0.00   0.158   9.40   4.00       ATOM   365   HA   LEU   128   −2.732   −1.823   6.040   1.00   0.00   0.053   0.00   0.00       ATOM   366   CB   LEU   128   −1.530   −1.363   4.340   1.00   0.00   −0.106   12.77   4.00       ATOM   367   HB1   LEU   128   −1.697   −2.265   3.752   1.00   0.00   0.053   0.00   0.00       ATOM   368   HB2   LEU   128   −0.523   −0.977   4.175   1.00   0.00   0.053   0.00   0.00       ATOM   369   CG   LEU   128   −2.513   −0.306   3.848   1.00   0.00   −0.053   9.40   4.00       ATOM   370   HG   LEU   128   −2.493   0.571   4.494   1.00   0.00   0.053   0.00   0.00       ATOM   371   CD1   LEU   128   −2.157   0.149   2.405   1.00   0.00   −0.159   16.15   4.00       ATOM   372   HD1   LEU   128   −2.871   0.903   2.074   1.00   0.00   0.053   0.00   0.00       ATOM   373   HD1   LEU   128   −1.152   0.571   2.394   1.00   0.00   0.053   0.00   0.00       ATOM   374   HD1   LEU   128   −2.197   −0.708   1.733   1.00   0.00   0.053   0.00   0.00       ATOM   375   CD2   LEU   128   −3.914   −0.930   3.87S   1.00   0.00   −0.159   16.15   4.00       ATOM   376   HD2   LEU   128   −4.644   −0.199   3.528   1.00   0.00   0.053   0.00   0.00       ATOM   377   HD2   LEU   128   −3.936   −1.803   3.222   1.00   0.00   0.053   0.00   0.00       ATOM   378   HD2   LEU   128   −4.158   −1.231   4.893   1.00   0.00   0.053   0.00   0.00       ATOM   379   C   LEU   128   −1.009   −3.061   6.112   1.00   0.00   0.396   9.82   4.00       ATOM   380   O   LEU   128   −1.651   −4.103   6.040   1.00   0.00   −0.396   8.17   −17.40       ATOM   381   N   HIS   129S   0.279   −3.032   6.438   1.00   0.00   −0.650   9.00   −17.40       ATOM   382   HN   HIS   129S   0.775   −2.131   6.488   1.00   0.00   0.440   0.00   0.00       ATOM   383   CA   HIS   129S   0.989   −4.268   6.724   1.00   0.00   0.158   9.40   4.00       ATOM   384   HA   HIS   129S   0.843   −4.998   5.927   1.00   0.00   0.053   0.00   0.00       ATOM   385   CB   HIS   129S   2.490   −4.008   6.821   1.00   0.00   −0.106   12.77   4.00       ATOM   386   HB1   HIS   129S   2.757   −3.280   7.587   1.00   0.00   0.053   0.00   0.00       ATOM   387   HB2   HIS   129S   2.926   −3.622   5.899   1.00   0.00   0.053   0.00   0.00       ATOM   388   CG   HIS   129S   3.290   −5.231   7.149   1.00   0.00   −0.050   7.26   0.60       ATOM   389   CD2   HIS   129S   3.763   −5.694   8.332   1.00   0.00   −0.177   10.80   0.60       ATOM   390   HD2   HIS   129S   3.681   −5.199   9.300   1.00   0.00   0.127   0.00   0.00       ATOM   391   ND1   HIS   129S   3.626   −6.178   6.205   1.00   0.00   0.207   9.25   −17.40       ATOM   392   HD1   HIS   129S   3.409   −6.120   5.199   1.00   0.00   0.393   0.00   0.00       ATOM   393   CE1   HIS   129S   4.270   −7.172   6.792   1.00   0.00   −0.227   10.80   0.60       ATOM   394   HE1   HIS   129S   4.657   −8.062   6.295   1.00   0.00   0.127   0.00   0.00       ATOM   395   NE2   HIS   129S   4.365   −6.904   8.082   1.00   0.00   0.207   9.25   −17.40       ATOM   396   HE2   HIS   129S   4.817   −7.504   8.786   1.00   0.00   0.393   0.00   0.00       ATOM   397   C   HIS   129S   0.499   −4.895   8.026   1.00   0.00   0.396   9.82   4.00       ATOM   398   O   HIS   129S   0.314   −6.103   8.113   1.00   0.00   −0.396   8.17   −17.40       ATOM   399   N   TYR   130   0.274   −4.058   9.030   1.00   0.00   −0.650   9.00   −17.40       ATOM   400   HN   TYR   130   0.410   −3.048   8.881   1.00   0.00   0.440   0.00   0.00       ATOM   401   CA   TYR   130   −0.160   −4.528   10.335   1.00   0.00   0.158   9.40   4.00       ATOM   402   HA   TYR   130   0.261   −5.521   10.489   1.00   0.00   0.053   0.00   0.00       ATOM   403   CB   TYR   130   0.428   −3.609   11.409   1.00   0.00   −0.106   12.77   4.00       ATOM   404   HB1   TYR   130   0.014   −3.798   12.399   1.00   0.00   0.053   0.00   0.00       ATOM   405   HB2   TYR   130   0.247   −2.553   11.206   1.00   0.00   0.053   0.00   0.00       ATOM   406   CG   TYR   130   1.925   −3.755   11.549   1.00   0.00   0.000   7.26   0.60       ATOM   407   CD1   TYR   130   2.754   −2.635   11.637   1.00   0.00   −0.127   10.80   0.60       ATOM   408   HD1   TYR   130   2.313   −1.638   11.616   1.00   0.00   0.127   0.00   0.00       ATOM   409   CE1   TYR   130   4.137   −2.772   11.751   1.00   0.00   −0.127   10.80   0.60       ATOM   410   HE1   TYR   130   4.773   −1.889   11.814   1.00   0.00   0.127   0.00   0.00       ATOM   411   CD2   TYR   130   2.512   −5.017   11.582   1.00   0.00   −0.127   10.80   0.60       ATOM   412   HD2   TYR   130   1.880   −5.903   11.516   1.00   0.00   0.127   0.00   0.00       ATOM   413   CE2   TYR   130   3.888   −5.166   11.697   1.00   0.00   −0.127   10.80   0.60       ATOM   414   HE2   TYR   130   4.330   −6.161   11.719   1.00   0.00   0.127   0.00   0.00       ATOM   415   CZ   TYR   130   4.696   −4.042   11.783   1.00   0.00   0.026   7.26   0.60       ATOM   416   OH   TYR   130   6.063   −4.202   11.934   1.00   0.00   −0.451   10.94   −17.40       ATOM   417   HH   TYR   130   6.290   −4.291   12.934   1.00   0.00   0.424   0.00   0.00       ATOM   418   C   TYR   130   −1.668   −4.647   10.541   1.00   0.00   0.396   9.82   4.00       ATOM   419   O   TYR   130   −2.106   −5.329   11.453   1.00   0.00   −0.396   8.17   −17.40       ATOM   420   N   ARG   131G   −2.456   −3.981   9.710   1.00   0.00   −0.650   9.00   −17.40       ATOM   421   HN   ARG   131G   −2.035   −3.433   8.946   1.00   0.00   0.440   0.00   0.00       ATOM   422   CA   ARG   131G   −3.913   −4.008   9.856   1.00   0.00   0.158   9.40   4.00       ATOM   423   HA   ARG   131G   −4.240   −3.479   10.751   1.00   0.00   0.053   0.00   0.00       ATOM   424   CB   ARG   131G   −4.565   −3.274   8.670   1.00   0.00   −0.106   12.77   4.00       ATOM   425   HB1   ARG   131G   −4.361   −3.759   7.715   1.00   0.00   0.053   0.00   0.00       ATOM   426   HB2   ARG   131G   −4.214   −2.246   8.570   1.00   0.00   0.053   0.00   0.00       ATOM   427   CG   ARG   131G   −6.069   −3.197   8.793   1.00   0.00   −0.106   12.77   4.00       ATOM   428   HG1   ARG   131G   −6.406   −2.929   9.794   1.00   0.00   0.053   0.00   0.00       ATOM   429   HG2   ARG   131G   −6.568   −4.137   8.560   1.00   0.00   0.053   0.00   0.00       ATOM   430   CD   ARG   131G   −6.696   −2.166   7.866   1.00   0.00   0.374   12.77   4.00       ATOM   431   HD1   ARG   131G   −6.267   −1.170   7.986   1.00   0.00   0.053   0.00   0.00       ATOM   432   HD2   ARG   131G   −7.768   −2.048   8.024   1.00   0.00   0.053   0.00   0.00       ATOM   433   NE   ARG   131G   −6.537   −2.499   6.455   1.00   0.00   −0.819   9.00   −24.67       ATOM   434   HE   ARG   131G   −5.853   −3.225   6.196   1.00   0.00   0.407   0.00   0.00       ATOM   435   CZ   ARG   131G   −7.231   −1.911   5.487   1.00   0.00   0.796   6.95   4.00       ATOM   436   NH1   ARG   131G   −8.125   −0.979   5.800   1.00   0.00   −0.746   9.00   −24.67       ATOM   437   HH1   ARG   131G   −8.668   −0.516   5.057   1.00   0.00   0.407   0.00   0.00       ATOM   438   HH1   ARG   131G   −8.274   −0.719   6.785   1.00   0.00   0.407   0.00   0.00       ATOM   439   NH2   ARG   131G   −7.040   −2.253   4.218   1.00   0.00   −0.746   9.00   −24.67       ATOM   440   HH2   ARG   131G   −7.582   −1.792   3.473   1.00   0.00   0.407   0.00   0.00       ATOM   441   HH2   ARG   131G   −6.349   −2.978   3.978   1.00   0.00   0.407   0.00   0.00       ATOM   442   C   ARG   131G   −4.449   −5.442   9.960   1.00   0.00   0.396   9.82   4.00       ATOM   443   O   ARG   131G   −4.204   −6.262   9.084   1.00   0.00   −0.396   8.17   −17.40       ATOM   444   N   PRO   132   −5.162   −5.774   11.054   1.00   0.00   −0.422   9.00   −17.40       ATOM   445   CD   PRO   132   −5.111   −5.140   12.382   1.00   0.00   0.105   12.77   4.00       ATOM   446   HD1   PRO   132   −5.405   −4.091   12.332   1.00   0.00   0.053   0.00   0.00       ATOM   447   HD2   PRO   132   −4.105   −5.180   12.801   1.00   0.00   0.053   0.00   0.00       ATOM   448   CA   PRO   132   −5.679   −7.150   11.160   1.00   0.00   0.158   9.40   4.00       ATOM   449   HA   PRO   132   −4.945   −7.820   10.713   1.00   0.00   0.053   0.00   0.00       ATOM   450   CB   PRO   132   −5.780   −7.361   12.670   1.00   0.00   −0.106   12.77   4.00       ATOM   451   HB1   PRO   132   −4.843   −7.740   13.078   1.00   0.00   0.053   0.00   0.00       ATOM   452   HB2   PRO   132   −6.563   −8.077   12.916   1.00   0.00   0.053   0.00   0.00       ATOM   453   CG   PRO   132   −6.099   −5.976   13.177   1.00   0.00   −0.106   12.77   4.00       ATOM   454   HG1   PRO   132   −5.945   −5.897   14.253   1.00   0.00   0.053   0.00   0.00       ATOM   455   HG2   PRO   132   −7.135   −5.704   12.977   1.00   0.00   0.053   0.00   0.00       ATOM   456   C   PRO   132   −7.012   −7.409   10.461   1.00   0.00   0.396   9.82   4.00       ATOM   457   O   PRO   132   −7.433   −8.553   10.307   1.00   0.00   −0.396   8.17   −17.40       ATOM   458   N   SER   133   −7.676   −6.338   10.041   1.00   0.00   −0.650   9.00   −17.40       ATOM   459   HN   SER   133   −7.263   −5.404   10.179   1.00   0.00   0.440   0.00   0.00       ATOM   460   CA   SER   133   −8.967   −6.453   9.393   1.00   0.00   0.158   9.40   4.00       ATOM   461   HA   SER   133   −8.961   −7.269   8.671   1.00   0.00   0.053   0.00   0.00       ATOM   462   CB   SER   133   −10.045   −6.720   10.441   1.00   0.00   0.007   12.77   4.00       ATOM   463   HB1   SER   133   −9.905   −6.092   11.321   1.00   0.00   0.053   0.00   0.00       ATOM   464   HB2   SER   133   −10.027   −7.758   10.771   1.00   0.00   0.053   0.00   0.00       ATOM   465   OG   SER   133   −11.342   −6.455   9.926   1.00   0.00   −0.537   11.04   −17.40       ATOM   466   HG   SER   133   −11.474   −5.437   9.835   1.00   0.00   0.424   0.00   0.00       ATOM   467   C   SER   133   −9.309   −5.178   8.665   1.00   0.00   0.396   9.82   4.00       ATOM   468   O   SER   133   −9.390   −4.121   9.291   1.00   0.00   −0.396   8.17   −17.40       ATOM   469   N   ALA   134   −9.540   −5.286   7.356   1.00   0.00   −0.650   9.00   −17.40       ATOM   470   HN   ALA   134   −9.464   −6.209   6.905   1.00   0.00   0.440   0.00   0.00       ATOM   471   CA   ALA   134   −9.895   −4.130   6.554   1.00   0.00   0.158   9.40   4.00       ATOM   472   HA   ALA   134   −9.159   −3.337   6.691   1.00   0.00   0.053   0.00   0.00       ATOM   473   CB   ALA   134   −9.911   −4.507   5.077   1.00   0.00   −0.159   16.15   4.00       ATOM   474   HB1   ALA   134   −10.178   −3.634   4.481   1.00   0.00   0.053   0.00   0.00       ATOM   475   HB2   ALA   134   −8.923   −4.859   4.780   1.00   0.00   0.053   0.00   0.00       ATOM   476   HB3   ALA   134   −10.643   −5.297   4.911   1.00   0.00   0.053   0.00   0.00       ATOM   477   C   ALA   134   −11.265   −3.605   6.967   1.00   0.00   0.396   9.82   4.00       ATOM   478   O   ALA   134   −11.490   −2.396   6.998   1.00   0.00   −0.396   8.17   −17.40       ATOM   479   N   GLU   135   −12.182   −4.517   7.287   1.00   0.00   −0.650   9.00   −17.40       ATOM   480   HN   GLU   135   −11.938   −5.517   7.253   1.00   0.00   0.440   0.00   0.00       ATOM   481   CA   GLU   135   −13.525   −4.115   7.684   1.00   0.00   0.158   9.40   4.00       ATOM   482   HA   GLU   135   −13.996   −3.439   6.970   1.00   0.00   0.053   0.00   0.00       ATOM   483   CB   GLU   135   −14.479   −5.321   7.735   1.00   0.00   −0.106   12.77   4.00       ATOM   484   HB1   GLU   135   −15.124   −5.277   6.857   1.00   0.00   0.053   0.00   0.00       ATOM   485   HB2   GLU   135   −15.064   −5.249   8.651   1.00   0.00   0.053   0.00   0.00       ATOM   486   CG   GLU   135   −13.803   −6.693   7.734   1.00   0.00   −0.106   12.77   4.00       ATOM   487   HG1   GLU   135   −14.487   −7.498   8.001   1.00   0.00   0.053   0.00   0.00       ATOM   488   HG2   GLU   135   −12.974   −6.753   8.439   1.00   0.00   0.053   0.00   0.00       ATOM   489   CD   GLU   135   −13.229   −7.061   6.377   1.00   0.00   0.399   9.82   4.00       ATOM   490   OE1   GLU   135   −14.006   −7.070   5.398   1.00   0.00   −0.396   8.17   −18.95       ATOM   491   OE2   GLU   135   −12.008   −7.341   6.285   1.00   0.00   −0.427   8.17   −18.95       ATOM   492   HE2   GLU   135   −11.779   −7.566   5.306   1.00   0.00   0.424   0.00   0.00       ATOM   493   C   GLU   135   −13.558   −3.390   9.021   1.00   0.00   0.396   9.82   4.00       ATOM   494   O   GLU   135   −14.308   −2.436   9.186   1.00   0.00   −0.396   8.17   −17.40       ATOM   495   N   LEU   136   −12.747   −3.836   9.974   1.00   0.00   −0.650   9.00   −17.40       ATOM   496   HN   LEU   136   −12.131   −4.640   9.785   1.00   0.00   0.440   0.00   0.00       ATOM   497   CA   LEU   136   −12.720   −3.198   11.284   1.00   0.00   0.158   9.40   4.00       ATOM   498   HA   LEU   136   −13.714   −2.976   11.671   1.00   0.00   0.053   0.00   0.00       ATOM   499   CB   LEU   136   −12.092   −4.133   12.316   1.00   0.00   −0.106   12.77   4.00       ATOM   500   HB1   LEU   136   −11.976   −3.666   13.294   1.00   0.00   0.053   0.00   0.00       ATOM   501   HB2   LEU   136   −11.097   −4.473   12.028   1.00   0.00   0.053   0.00   0.00       ATOM   502   CG   LEU   136   −12.920   −5.403   12.550   1.00   0.00   −0.053   9.40   4.00       ATOM   503   HG   LEU   136   −12.902   −6.021   11.652   1.00   0.00   0.053   0.00   0.00       ATOM   504   CD1   LEU   136   −12.332   −6.188   13.716   1.00   0.00   −0.159   16.15   4.00       ATOM   505   HD1   LEU   136   −12.921   −7.090   13.881   1.00   0.00   0.053   0.00   0.00       ATOM   506   HD1   LEU   136   −11.302   −6.463   13.486   1.00   0.00   0.053   0.00   0.00       ATOM   507   HD1   LEU   136   −12.350   −5.572   14.615   1.00   0.00   0.053   0.00   0.00       ATOM   508   CD2   LEU   136   −14.377   −5.019   12.849   1.00   0.00,   −0.159   16.15   4.00       ATOM   509   HD2   LEU   136   −14.964   −5.922   13.015   1.00   0.00   0.053   0.00   0.00       ATOM   510   HD2   LEU   136   −14.412   −4.393   13.741   1.00   0.00   0.053   0.00   0.00       ATOM   511   HD2   LEU   136   −14.789   −4.468   12.003   1.00   0.00   0.053   0.00   0.00       ATOM   512   C   LEU   136   −11.974   −1.873   11.285   1.00   0.00   0.396   9.82   4.00       ATOM   513   O   LEU   136   −12.360   −0.937   12.003   1.00   0.00   −0.396   8.17   −17.40       ATOM   514   N   PHE   137   −10.911   −1.803   10.482   1.00   0.00   −0.650   9.00   −17.40       ATOM   515   HN   PHE   137   −10.660   −2.625   9.915   1.00   0.00   0.440   0.00   0.00       ATOM   516   CA   PHE   137   −10.093   −0.601   10.380   1.00   0.00   0.158   9.40   4.00       ATOM   517   HA   PHE   137   −10.543   0.168   11.007   1.00   0.00   0.053   0.00   0.00       ATOM   518   CB   PHE   137   −8.681   −0.861   10.920   1.00   0.00   −0.106   12.77   4.00       ATOM   519   HB1   PHE   137   −8.017   0.000   10.841   1.00   0.00   0.053   0.00   0.00       ATOM   520   HB2   PHE   137   −8.158   −1.667   10.406   1.00   0.00   0.053   0.00   0.00       ATOM   521   CG   PHE   137   −8.652   −1.240   12.365   1.00   0.00   0.000   7.26   0.60       ATOM   522   CD1   PHE   137   −8.659   −2.573   12.743   1.00   0.00   −0.127   10.80   0.60       ATOM   523   HD1   PHE   137   −8.659   −3.350   11.978   1.00   0.00   0.127   0.00   0.00       ATOM   524   CD2   PHE   137   −8.650   −0.254   13.355   1.00   0.00   −0.127   10.80   0.60       ATOM   525   HD2   PHE   137   −8.644   0.798   13.070   1.00   0.00   0.127   0.00   0.00       ATOM   526   CE1   PHE   137   −8.665   −2.931   14.089   1.00   0.00   −0.127   10.80   0.60       ATOM   527   HE1   PHE   137   −8.671   −3.983   14.374   1.00   0.00   0.127   0.00   0.00       ATOM   528   CE2   PHE   137   −8.655   −0.606   14.706   1.00   0.00   −0.127   10.80   0.60       ATOM   529   HE2   PHE   137   −8.652   0.168   15.473   1.00   0.00   0.127   0.00   0.00       ATOM   530   CZ   PHE   137   −8.663   −1.945   15.068   1.00   0.00   −0.127   10.80   0.60       ATOM   531   HZ   PHE   137   −8.667   −2.224   16.121   1.00   0.00   0.127   0.00   0.00       ATOM   532   C   PHE   137   −9.959   −0.021   8.976   1.00   0.00   0.396   9.82   4.00       ATOM   533   O   PHE   137   −8.897   −0.115   8.359   1.00   0.00   −0.396   8.17   −17.40       ATOM   534   N   PRO   138   −11.023   0.606   8.460   1.00   0.00   −0.422   9.00   −17.40       ATOM   535   CD   PRO   138   −12.373   0.786   9.018   1.00   0.00   0.105   12.77   4.00       ATOM   536   HD1   PRO   138   −12.332   1.052   10.074   1.00   0.00   0.053   0.00   0.00       ATOM   537   HD2   PRO   138   −12.962   −0.126   8.931   1.00   0.00   0.053   0.00   0.00       ATOM   538   CA   PRO   138   −10.925   1.185   7.120   1.00   0.00   0.158   9.40   4.00       ATOM   539   HA   PRO   138   −10.529   0.405   6.469   1.00   0.00   0.053   0.00   0.00       ATOM   540   CB   PRO   138   −12.361   1.606   6.813   1.00   0.00   −0.106   12.77   4.00       ATOM   541   HB1   PRO   138   −12.906   0.807   6.309   1.00   0.00   0.053   0.00   0.00       ATOM   542   HB2   PRO   138   −12.384   2.482   6.166   1.00   0.00   0.053   0.00   0.00       ATOM   543   CG   PRO   138   −12.921   1.897   8.173   1.00   0.00   −0.106   12.77   4.00       ATOM   544   HG1   PRO   138   −14.010   1.892   8.156   1.00   0.00   0.053   0.00   0.00       ATOM   545   HG2   PRO   138   −12.595   2.874   8.529   1.00   0.00   0.053   0.00   0.00       ATOM   546   C   PRO   138   −9.984   2.372   7.224   1.00   0.00   0.396   9.82   4.00       ATOM   547   O   PRO   138   −10.013   3.101   8.209   1.00   0.00   −0.396   8.17   −17.40       ATOM   548   N   ILE   139   −9.152   2.555   6.210   1.00   0.00   −0.650   9.00   −17.40       ATOM   549   HN   ILE   139   −9.190   1.906   5.411   1.00   0.00   0.440   0.00   0.00       ATOM   550   CA   ILE   139   −8.184   3.643   6.187   1.00   0.00   0.158   9.40   4.00       ATOM   551   HA   ILE   139   −8.067   4.046   7.193   1.00   0.00   0.053   0.00   0.00       ATOM   552   CB   ILE   139   −6.803   3.121   5.713   1.00   0.00   −0.053   9.40   4.00       ATOM   553   HB   ILE   139   −6.905   2.523   4.807   1.00   0.00   0.053   0.00   0.00       ATOM   554   CG2   ILE   139   −5.838   4.309   5.405   1.00   0.00   −0.159   16.15   4.00       ATOM   555   HG2   ILE   139   −4.875   3.919   5.074   1.00   0.00   0.053   0.00   0.00       ATOM   556   HG2   ILE   139   −6.266   4.931   4.619   1.00   0.00   0.053   0.00   0.00       ATOM   557   HG2   ILE   139   −5.697   4.906   6.305   1.00   0.00   0.053   0.00   0.00       ATOM   558   CG1   ILE   139   −6.225   2.184   6.782   1.00   0.00   −0.106   12.77   4.00       ATOM   559   HG1   ILE   139   −6.971   1.518   7.214   1.00   0.00   0.053   0.00   0.00       ATOM   560   HG1   ILE   139   −5.783   2.717   7.623   1.00   0.00   0.053   0.00   0.00       ATOM   561   CD1   ILE   139   −5.138   1.288   6.254   1.00   0.00   −0.159   16.15   4.00       ATOM   562   HD1   ILE   139   −4.770   0.649   7.057   1.00   0.00   0.053   0.00   0.00       ATOM   563   HD1   ILE   139   −5.535   0.667   5.451   1.00   0.00   0.053   0.00   0.00       ATOM   564   HD1   ILE   139   −4.319   1.896   5.870   1.00   0.00   0.053   0.00   0.00       ATOM   565   C   ILE   139   −8.676   4.738   5.256   1.00   0.00   0.396   9.82   4.00       ATOM   566   O   ILE   139   −8.926   4.509   4.069   1.00   0.00   −0.396   8.17   −17.40       ATOM   567   N   ILE   140   −8.835   5.930   5.805   1.00   0.00   −0.650   9.00   −17.40       ATOM   568   HN   ILE   140   −8.630   6.056   6.806   1.00   0.00   0.440   0.00   0.00       ATOM   569   CA   ILE   140   −9.292   7.063   5.024   1.00   0.00   0.158   9.40   4.00       ATOM   570   HA   ILE   140   −9.516   6.664   4.034   1.00   0.00   0.053   0.00   0.00       ATOM   571   CB   ILE   140   −10.554   7.708   5.676   1.00   0.00   −0.053   9.40   4.00       ATOM   572   HB   ILE   140   −10.397   7.869   6.742   1.00   0.00   0.053   0.00   0.00       ATOM   573   CG2   ILE   140   −10.683   9.043   5.037   1.00   0.00   −0.159   16.15   4.00       ATOM   574   HG2   ILE   140   −11.746   9.475   5.506   1.00   0.00   0.053   0.00   0.00       ATOM   575   HG2   ILE   140   −10.015   9.715   5.170   1.00   0.00   0.053   0.00   0.00       ATOM   576   HG2   ILE   140   −11.050   8.902   3.972   1.00   0.00   0.053   0.00   0.00       ATOM   577   CG1   ILE   140   −11.779   6.797   5.488   1.00   0.00   −0.106   12.77   4.00       ATOM   578   HG1   ILE   140   −11.837   6.516   4.436   1.00   0.00   0.053   0.00   0.00       ATOM   579   HG1   ILE   140   −12.667   7.353   5.787   1.00   0.00   0.053   0.00   0.00       ATOM   580   CD1   ILE   140   −11.744   5.537   6.290   1.00   0.00   −0.159   16.15   4.00       ATOM   581   HD1   ILE   140   −12.646   4.956   6.095   1.00   0.00   0.053   0.00   0.00       ATOM   582   HD1   ILE   140   −10.868   4.951   6.009   1.00   0.00   0.053   0.00   0.00       ATOM   583   HD1   ILE   140   −11.692   5.782   7.350   1.00   0.00   0.053   0.00   0.00       ATOM   584   C   ILE   140   −8.134   8.051   5.021   1.00   0.00   0.396   9.82   4.00       ATOM   585   O   ILE   140   −7.722   8.535   6.076   1.00   0.00   −0.396   8.17   −17.40       ATOM   586   N   VAL   141   −7.583   8.315   3.841   1.00   0.00   −0.650   9.00   −17.40       ATOM   587   HN   VAL   141   −7.947   7.843   3.001   1.00   0.00   0.440   0.00   0.00       ATOM   588   CA   VAL   141   −6.476   9.255   3.704   1.00   0.00   0.158   9.40   4.00       ATOM   589   HA   VAL   141   −5.980   9.347   4.670   1.00   0.00   0.053   0.00   0.00       ATOM   590   CB   VAL   141   −5.456   8.780   2.633   1.00   0.00   −0.053   9.40   4.00       ATOM   591   HB   VAL   141   −5.894   8.853   1.637   1.00   0.00   0.053   0.00   0.00       ATOM   592   CG1   VAL   141   −4.182   9.658   2.682   1.00   0.00   −0.159   16.15   4.00       ATOM   593   HG1   VAL   141   −3.474   9.315   1.926   1.00   0.00   0.053   0.00   0.00       ATOM   594   HG1   VAL   141   −4.448   10.696   2.485   1.00   0.00   0.053   0.00   0.00       ATOM   595   HG1   VAL   141   −3.724   9.581   3.668   1.00   0.00   0.053   0.00   0.00       ATOM   596   CG2   VAL   141   −5.109   7.307   2.852   1.00   0.00   −0.159   16.15   4.00       ATOM   597   HG2   VAL   141   −4.393   6.985   2.095   1.00   0.00   0.053   0.00   0.00       ATOM   598   HG2   VAL   141   −4.671   7.179   3.842   1.00   0.00   0.053   0.00   0.00       ATOM   599   HG2   VAL   141   −6.014   6.704   2.774   1.00   0.00   0.053   0.00   0.00       ATOM   600   C   VAL   141   −7.038   10.601   3.262   1.00   0.00   0.396   9.82   4.00       ATOM   601   O   VAL   141   −7.539   10.729   2.137   1.00   0.00   −0.396   8.17   −17.40       ATOM   602   N   SER   142   −6.984   11.600   4.137   1.00   0.00   −0.650   9.00   −17.40       ATOM   603   HN   SER   142   −6.594   11.436   5.076   1.00   0.00   0.440   0.00   0.00       ATOM   604   CA   SER   142   −7.475   12.931   3.775   1.00   0.00   0.158   9.40   4.00       ATOM   605   HA   SER   142   −8.200   12.773   2.976   1.00   0.00   0.053   0.00   0.00       ATOM   606   CB   SER   142   −8.148   13.608   4.978   1.00   0.00   0.007   12.77   4.00       ATOM   607   HB1   SER   142   −7.418   13.920   5.725   1.00   0.00   0.053   0.00   0.00       ATOM   608   HB2   SER   142   −8.851   12.940   5.475   1.00   0.00   0.053   0.00   0.00       ATOM   609   OG   SER   142   −8.877   14.772   4.590   1.00   0.00   −0.537   11.04   −17.40       ATOM   610   HG   SER   142   −8.260   15.595   4.639   1.00   0.00   0.424   0.00   0.00       ATOM   611   C   SER   142   −6.252   13.715   3.317   1.00   0.00   0.396   9.82   4.00       ATOM   612   O   SER   142   −5.303   13.911   4.079   1.00   0.00   −0.396   8.17   −17.40       ATOM   613   N   GLN   143   −6.261   14.140   2.061   1.00   0.00   −0.650   9.00   −17.40       ATOM   614   HN   GLN   143   −7.071   13.938   1.458   1.00   0.00   0.440   0.00   0.00       ATOM   615   CA   GLN   143   −5.134   14.889   1.528   1.00   0.00   0.158   9.40   4.00       ATOM   616   HA   GLN   143   −4.285   14.863   2.211   1.00   0.00   0.053   0.00   0.00       ATOM   617   CB   GLN   143   −4.669   14.296   0.191   1.00   0.00   −0.106   12.77   4.00       ATOM   618   HB1   GLN   143   −5.280   14.628   −0.647   1.00   0.00   0.053   0.00   0.00       ATOM   619   HB2   GLN   143   −4.705   13.206   0.183   1.00   0.00   0.053   0.00   0.00       ATOM   620   CG   GLN   143   −3.231   14.679   −0.148   1.00   0.00   −0.106   12.77   4.00       ATOM   621   HG1   GLN   143   −2.485   14.008   0.279   1.00   0.00   0.053   0.00   0.00       ATOM   622   HG2   GLN   143   −2.947   15.672   0.199   1.00   0.00   0.053   0.00   0.00       ATOM   623   CD   GLN   143   −2.937   14.689   −1.637   1.00   0.00   0.396   9.82   4.00       ATOM   624   OE1   GLN   143   −3.668   14.114   −2.440   1.00   0.00   −0.396   8.17   −17.40       ATOM   625   NE2   GLN   143   −1.846   15.347   −2.008   1.00   0.00   −0.879   13.25   −17.40       ATOM   626   HE2   GLN   143   −1.261   15.815   −1.301   1.00   0.00   0.440   0.00   0.00       ATOM   627   HE2   GLN   143   −1.583   15.389   −3.004   1.00   0.00   0.440   0.00   0.00       ATOM   628   C   GLN   143   −5.500   16.345   1.302   1.00   0.00   0.396   9.82   4.00       ATOM   629   O   GLN   143   −6.510   16.653   0.666   1.00   0.00   −0.396   8.17   −17.40       ATOM   630   N   ASP   144P   −4.671   17.236   1.827   1.00   0.00   −0.650   9.00   −17.40       ATOM   631   HN   ASP   144P   −3.863   16.891   2.366   1.00   0.00   0.440   0.00   0.00       ATOM   632   CA   ASP   144P   −4.839   18.682   1.683   1.00   0.00   0.158   9.40   4.00       ATOM   633   HA   ASP   144P   −5.833   18.921   1.305   1.00   0.00   0.053   0.00   0.00       ATOM   634   CB   ASP   144P   −4.588   19.322   3.061   1.00   0.00   −0.336   12.77   4.00       ATOM   635   HB1   ASP   144P   −3.586   19.142   3.452   1.00   0.00   0.053   0.00   0.00       ATOM   636   HB2   ASP   144P   −5.261   18.964   3.840   1.00   0.00   0.053   0.00   0.00       ATOM   637   CG   ASP   144P   −4.746   20.830   3.072   1.00   0.00   0.297   9.82   4.00       ATOM   638   OD1   ASP   144P   −5.409   21.398   2.188   1.00   0.00   −0.534   8.17   −18.95       ATOM   639   OD2   ASP   144P   −4.214   21.461   4.011   1.00   0.00   −0.534   8.17   −18.95       ATOM   640   C   ASP   144P   −3.738   19.087   0.679   1.00   0.00   0.396   9.82   4.00       ATOM   641   O   ASP   144P   −3.009   18.221   0.187   1.00   0.00   −0.396   8.17   −17.40       ATOM   642   N   CYS   145   −3.655   20.371   0.343   1.00   0.00   −0.650   9.00   −17.40       ATOM   643   HN   CYS   145   −4.370   21.025   0.690   1.00   0.00   0.440   0.00   0.00       ATOM   644   CA   CYS   145   −2.577   20.882   −0.506   1.00   0.00   0.158   9.40   4.00       ATOM   645   HA   CYS   145   −2.598   21.967   −0.408   1.00   0.00   0.053   0.00   0.00       ATOM   646   C   CYS   145   −2.535   20.626   −2.013   1.00   0.00   0.396   9.82   4.00       ATOM   647   O   CYS   145   −1.862   21.357   −2.720   1.00   0.00   −0.396   8.17   −17.40       ATOM   648   CB   CYS   145   −1.248   20.432   0.106   1.00   0.00   −0.041   12.77   4.00       ATOM   649   HB1   CYS   145   −0.410   20.986   −0.317   1.00   0.00   0.053   0.00   0.00       ATOM   650   HB2   CYS   145   −1.069   19.372   −0.075   1.00   0.00   0.053   0.00   0.00       ATOM   651   SG   CYS   145   −1.231   20.697   1.915   1.00   0.00   −0.065   19.93   −6.40       ATOM   652   N   GLY   146   −3.205   19.593   −2.506   1.00   0.00   −0.650   9.00   −17.40       ATOM   653   HN   GLY   146   −3.736   18.973   −1.879   1.00   0.00   0.440   0.00   0.00       ATOM   654   CA   GLY   146   −3.185   19.340   −3.942   1.00   0.00   0.105   9.40   4.00       ATOM   655   HA1   GLY   146   −3.506   20.255   −4.439   1.00   0.00   0.053   0.00   0.00       ATOM   656   HA2   GLY   146   −3.872   18.517   −4.138   1.00   0.00   0.053   0.00   0.00       ATOM   657   C   GLY   146   −1.852   18.949   −4.579   1.00   0.00   0.396   9.82   4.00       ATOM   658   O   GLY   146   −1.664   19.142   −5.779   1.00   0.00   −0.396   8.17   −17.40       ATOM   659   N   HIS   147S   −0.926   18.396   −3.796   1.00   0.00   −0.650   9.00   −17.40       ATOM   660   HN   HIS   147S   −1.141   18.252   −2.799   1.00   0.00   0.440   0.00   0.00       ATOM   661   CA   HIS   147S   0.390   17.983   −4.302   1.00   0.00   0.158   9.40   4.00       ATOM   662   HA   HIS   147S   0.797   18.822   −4.866   1.00   0.00   0.053   0.00   0.00       ATOM   663   CB   HIS   147S   1.282   17.627   −3.105   1.00   0.00   −0.106   12.77   4.00       ATOM   664   HB1   HIS   147S   0.898   16.711   −2.655   1.00   0.00   0.053   0.00   0.00       ATOM   665   HB2   HIS   147S   1.243   18.452   −2.394   1.00   0.00   0.053   0.00   0.00       ATOM   666   CG   HIS   147S   2.721   17.393   −3.448   1.00   0.00   −0.050   7.26   0.60       ATOM   667   CD2   HIS   147S   3.744   18.260   −3.636   1.00   0.00   −0.177   10.80   0.60       ATOM   668   HD2   HIS   147S   3.682   19.347   −3.612   1.00   0.00   0.127   0.00   0.00       ATOM   669   ND1   HIS   147S   3.263   16.131   −3.573   1.00   0.00   0.207   9.25   −17.40       ATOM   670   HD1   HIS   147S   2.740   15.247   −3.487   1.00   0.00   0.393   0.00   0.00       ATOM   671   CE1   HIS   147S   4.557   16.230   −3.821   1.00   0.00   −0.227   10.80   0.60       ATOM   672   HE1   HIS   147S   5.244   15.396   −3.967   1.00   0.00   0.127   0.00   0.00       ATOM   673   NE2   HIS   147S   4.875   17.513   −3.863   1.00   0.00   0.207   9.25   −17.40       ATOM   674   HE2   HIS   147S   5.817   17.890   −4.038   1.00   0.00   0.393   0.00   0.00       ATOM   675   C   HIS   147S   0.170   16.762   −5.193   1.00   0.00   0.396   9.82   4.00       ATOM   676   O   HIS   147S   −0.197   15.698   −4.695   1.00   0.00   −0.396   8.17   −17.40       ATOM   677   N   GLU   148   0.398   16.918   −6.500   1.00   0.00   −0.650   9.00   −17.40       ATOM   678   HN   GLU   148   0.746   17.827   −6.837   1.00   0.00   0.440   0.00   0.00       ATOM   679   CA   GLU   148   0.171   15.842   −7.478   1.00   0.00   0.158   9.40   4.00       ATOM   680   HA   GLU   148   −0.897   15.627   −7.496   1.00   0.00   0.053   0.00   0.00       ATOM   681   CB   GLU   148   0.540   16.321   −8.892   1.00   0.00   −0.106   12.77   4.00       ATOM   682   HB1   GLU   148   1.601   16.568   −8.902   1.00   0.00   0.053   0.00   0.00       ATOM   683   HB2   GLU   148   −0.063   17.199   −9.122   1.00   0.00   0.053   0.00   0.00       ATOM   684   CG   GLU   148   0.297   15.290   −10.003   1.00   0.00   −0.106   12.77   4.00       ATOM   685   HG1   GLU   148   0.951   14.422   −9.921   1.00   0.00   0.053   0.00   0.00       ATOM   686   HG2   GLU   148   0.461   15.699   −11.000   1.00   0.00   0.053   0.00   0.00       ATOM   687   CD   GLU   148   −1.126   14.748   −9.999   1.00   0.00   0.399   9.82   4.00       ATOM   688   OE1   GLU   148   −2.051   15.519   −9.657   1.00   0.00   −0.396   8.17   −18.95       ATOM   689   OE2   GLU   148   −1.325   13.556   −10.349   1.00   0.00   −0.427   8.17   −18.95       ATOM   690   HE2   GLU   148   −2.332   13.347   −10.304   1.00   0.00   0.424   0.00   0.00       ATOM   691   C   GLU   148   0.885   14.523   −7.208   1.00   0.00   0.396   9.82   4.00       ATOM   692   O   GLU   148   0.268   13.455   −7.277   1.00   0.00   −0.396   8.17   −17.40       ATOM   693   N   GLU   149   2.178   14.586   −6.917   1.00   0.00   −0.650   9.00   −17.40       ATOM   694   HN   GLU   149   2.653   15.498   −6.871   1.00   0.00   0.440   0.00   0.00       ATOM   695   CA   GLU   149   2.920   13.364   −6.664   1.00   0.00   0.158   9.40   4.00       ATOM   696   HA   GLU   149   2.841   12.671   −7.502   1.00   0.00   0.053   0.00   0.00       ATOM   697   CB   GLU   149   4.410   13.648   −6.496   1.00   0.00   −0.106   12.77   4.00       ATOM   698   HB1   GLU   149   4.617   14.366   −5.703   1.00   0.00   0.053   0.00   0.00       ATOM   699   HB2   GLU   149   4.867   14.058   −7.397   1.00   0.00   0.053   0.00   0.00       ATOM   700   CG   GLU   149   5.208   12.413   −6.154   1.00   0.00   −0.106   12.77   4.00       ATOM   701   HG1   GLU   149   5.104   11.631   −6.908   1.00   0.00   0.053   0.00   0.00       ATOM   702   HG2   GLU   149   4.901   11.971   −5.206   1.00   0.00   0.053   0.00   0.00       ATOM   703   CD   GLU   149   6.690   12.701   −6.034   1.00   0.00   0.399   9.82   4.00       ATOM   704   OE1   GLU   149   7.412   11.901   −5.395   1.00   0.00   −0.396   8.17   −18.95       ATOM   705   OE2   GLU   149   7.132   13.729   −6.589   1.00   0.00   −0.427   8.17   −18.95       ATOM   706   HE2   GLU   149   8.147   13.794   −6.433   1.00   0.00   0.424   0.00   0.00       ATOM   707   C   GLU   149   2.402   12.647   −5.428   1.00   0.00   0.396   9.82   4.00       ATOM   708   O   GLU   149   2.257   11.430   −5.432   1.00   0.00   −0.396   8.17   −17.40       ATOM   709   N   THR   150   2.119   13.394   −4.367   1.00   0.00   −0.650   9.00   −17.40       ATOM   710   HN   THR   150   2.258   14.414   −4.393   1.00   0.00   0.440   0.00   0.00       ATOM   711   CA   THR   150   1.609   12.749   −3.169   1.00   0.00   0.158   9.40   4.00       ATOM   712   HA   THR   150   2.308   11.970   −2.866   1.00   0.00   0.053   0.00   0.00       ATOM   713   CB   THR   150   1.492   13.738   −2.003   1.00   0.00   0.060   9.40   4.00       ATOM   714   HB   THR   150   0.818   14.547   −2.283   1.00   0.00   0.053   0.00   0.00       ATOM   715   OG1   THR   150   2.797   14.274   −1.677   1.00   0.00   −0.537   11.04   −17.40       ATOM   716   HG1   THR   150   3.466   14.024   −2.420   1.00   0.00   0.424   0.00   0.00       ATOM   717   CG2   THR   150   0.938   13.010   −0.774   1.00   0.00   −0.159   16.15   4.00       ATOM   718   HG2   THR   150   0.853   13.710   −0.055   1.00   0.00   0.053   0.00   0.00       ATOM   719   HG2   THR   150   −0.045   12.601   −1.006   1.00   0.00   0.053   0.00   0.00       ATOM   720   HG2   THR   150   1.611   12.198   −0.498   1.00   0.00   0.053   0.00   0.00       ATOM   721   C   THR   150   0.232   12.133   −3.486   1.00   0.00   0.396   9.82   4.00       ATOM   722   O   THR   150   −0.128   11.083   −2.939   1.00   0.00   −0.396   8.17   −17.40       ATOM   723   N   ALA   151   −0.528   12.785   −4.369   1.00   0.00   −0.650   9.00   −17.40       ATOM   724   HN   ALA   151   −0.178   13.658   −4.788   1.00   0.00   0.440   0.00   0.00       ATOM   725   CA   ALA   151   −1.847   12.284   −4.755   1.00   0.00   0.158   9.40   4.00       ATOM   726   HA   ALA   151   −2.471   12.117   −3.877   1.00   0.00   0.053   0.00   0.00       ATOM   727   CB   ALA   151   −2.570   13.315   −5.634   1.00   0.00   −0.159   16.15   4.00       ATOM   728   HB1   ALA   151   −3.550   12.930   −5.915   1.00   0.00   0.053   0.00   0.00       ATOM   729   HB2   ALA   151   −2.690   14.245   −5.080   1.00   0.00   0.053   0.00   0.00       ATOM   730   HB3   ALA   151   −1.982   13.502   −6.533   1.00   0.00   0.053   0.00   0.00       ATOM   731   C   ALA   151   −1.727   10.961   −5.508   1.00   0.00   0.396   9.82   4.00       ATOM   732   O   ALA   151   −2.497   10.018   −5.265   1.00   0.00   −0.396   8.17   −17.40       ATOM   733   N   GLN   152   −0.764   10.888   −6.426   1.00   0.00   −0.650   9.00   −17.40       ATOM   734   HN   GLN   152   −0.147   11.698   −6.582   1.00   0.00   0.440   0.00   0.00       ATOM   735   CA   GLN   152   −0.571   9.665   −7.219   1.00   0.00   0.158   9.40   4.00       ATOM   736   HA   GLN   152   −1.501   9.393   −7.717   1.00   0.00   0.053   0.00   0.00       ATOM   737   CB   GLN   152   0.472   9.904   −8.325   1.00   0.00   −0.106   12.77   4.00       ATOM   738   HB1   GLN   152   0.564   9.053   −9.001   1.00   0.00   0.053   0.00   0.00       ATOM   739   HB2   GLN   152   1.469   10.087   −7.925   1.00   0.00   0.053   0.00   0.00       ATOM   740   CG   GLN   152   0.130   11.116   −9.201   1.00   0.00   −0.106   12.77   4.00       ATOM   741   HG1   GLN   152   0.010   11.985   −8.554   1.00   0.00   0.053   0.00   0.00       ATOM   742   HG2   GLN   152   −0.797   10.904   −9.733   1.00   0.00   0.053   0.00   0.00       ATOM   743   CD   GLN   152   1.194   11.450   −10.237   1.00   0.00   0.396   9.82   4.00       ATOM   744   OE1   GLN   152   2.395   11.221   −10.024   1.00   0.00   −0.396   8.17   −17.40       ATOM   745   NE2   GLN   152   0.761   12.029   −11.357   1.00   0.00   −0.879   13.25   −17.40       ATOM   746   HE2   GLN   152   −0.245   12.200   −11.493   1.00   0.00   0.440   0.00   0.00       ATOM   747   HE2   GLN   152   1.433   12.305   −12.087   1.00   0.00   0.440   0.00   0.00       ATOM   748   C   GLN   152   −0.141   8.518   −6.311   1.00   0.00   0.396   9.82   4.00       ATOM   749   O   GLN   152   −0.603   7.386   −6.458   1.00   0.00   −0.396   8.17   −17.40       ATOM   750   N   VAL   153   0.752   8.812   −5.375   1.00   0.00   −0.650   9.00   −17.40       ATOM   751   HN   VAL   153   1.126   9.769   −5.320   1.00   0.00   0.440   0.00   0.00       ATOM   752   CA   VAL   153   1.214   7.813   −4.426   1.00   0.00   0.158   9.40   4.00       ATOM   753   HA   VAL   153   1.734   7.002   −4.937   1.00   0.00   0.053   0.00   0.00       ATOM   754   CB   VAL   153   2.187   8.436   −3.416   1.00   0.00   −0.053   9.40   4.00       ATOM   755   HB   VAL   153   1.756   9.337   −2.981   1.00   0.00   0.053   0.00   0.00       ATOM   756   CG1   VAL   153   2.493   7.438   −2.276   1.00   0.00   −0.159   16.15   4.00       ATOM   757   HG1   VAL   153   3.184   7.895   −1.569   1.00   0.00   0.053   0.00   0.00       ATOM   758   HG1   VAL   153   1.567   7.177   −1.763   1.00   0.00   0.053   0.00   0.00       ATOM   759   HG1   VAL   153   2.943   6.536   −2.693   1.00   0.00   0.053   0.00   0.00       ATOM   760   CG2   VAL   153   3.465   8.855   −4.146   1.00   0.00   −0.159   16.15   4.00       ATOM   761   HG2   VAL   153   4.161   9.298   −3.435   1.00   0.00   0.053   0.00   0.00       ATOM   762   HG2   VAL   153   3.924   7.980   −4.607   1.00   0.00   0.053   0.00   0.00       ATOM   763   HG2   VAL   153   3.220   9.584   −4.918   1.00   0.00   0.053   0.00   0.00       ATOM   764   C   VAL   153   0.041   7.210   −3.656   1.00   0.00   0.396   9.82   4.00       ATOM   765   O   VAL   153   −0.055   5.980   −3.508   1.00   0.00   −0.396   8.17   −17.40       ATOM   766   N   ILE   154   −0.854   8.075   −3.184   1.00   0.00   −0.650   9.00   −17.40       ATOM   767   HN   ILE   154   −0.723   9.080   −3.364   1.00   0.00   0.440   0.00   0.00       ATOM   768   CA   ILE   154   −2.011   7.635   −2.421   1.00   0.00   0.158   9.40   4.00       ATOM   769   HA   ILE   154   −1.657   7.020   −1.594   1.00   0.00   0.053   0.00   0.00       ATOM   770   CB   ILE   154   −2.786   8.834   −1.809   1.00   0.00   −0.053   9.40   4.00       ATOM   771   HB   ILE   154   −3.097   9.521   −2.596   1.00   0.00   0.053   0.00   0.00       ATOM   772   CG2   ILE   154   −4.026   8.339   −1.072   1.00   0.00   −0.159   16.15   4.00       ATOM   773   HG2   ILE   154   −4.560   9.188   −0.648   1.00   0.00   0.053   0.00   0.00       ATOM   774   HG2   ILE   154   −4.677   7.812   −1.770   1.00   0.00   0.053   0.00   0.00       ATOM   775   HG2   ILE   154   −3.727   7.661   −0.272   1.00   0.00   0.053   0.00   0.00       ATOM   776   CG1   ILE   154   −1.887   9.587   −0.816   1.00   0.00   −0.106   12.77   4.00       ATOM   777   HG1   ILE   154   −0.922   9.757   −1.294   1.00   0.00   0.053   0.00   0.00       ATOM   778   HG1   ILE   154   −1.773   8.969   0.073   1.00   0.00   0.053   0.00   0.00       ATOM   779   CD1   ILE   154   −2.428   10.962   −0.360   1.00   0.00   −0.159   16.15   4.00       ATOM   780   HD1   ILE   154   −1.725   11.416   0.337   1.00   0.00   0.053   0.00   0.00       ATOM   781   HD1   ILE   154   −2.548   11.611   −1.228   1.00   0.00   0.053   0.00   0.00       ATOM   782   HD1   ILE   154   −3.392   10.829   0.129   1.00   0.00   0.053   0.00   0.00       ATOM   783   C   ILE   154   −2.907   6.831   −3.345   1.00   0.00   0.396   9.82   4.00       ATOM   784   O   ILE   154   −3.307   5.733   −2.994   1.00   0.00   −0.396   8.17   −17.40       ATOM   785   N   ALA   155   −3.191   7.371   −4.532   1.00   0.00   −0.650   9.00   −17.40       ATOM   786   HN   ALA   155   −2.803   8.298   −4.758   1.00   0.00   0.440   0.00   0.00       ATOM   787   CA   ALA   155   −4.035   6.698   −5.533   1.00   0.00   0.158   9.40   4.00       ATOM   788   HA   ALA   155   −5.065   6.576   −5.200   1.00   0.00   0.053   0.00   0.00       ATOM   789   CB   ALA   155   −4.103   7.551   −6.821   1.00   0.00   −0.159   16.15   4.00       ATOM   790   HB1   ALA   155   −4.728   7.047   −7.558   1.00   0.00   0.053   0.00   0.00       ATOM   791   HB2   ALA   155   −4.529   8.527   −6.589   1.00   0.00   0.053   0.00   0.00       ATOM   792   HB3   ALA   155   −3.099   7.680   −7.226   1.00   0.00   0.053   0.00   0.00       ATOM   793   C   ALA   155   −3.530   5.288   −5.881   1.00   0.00   0.396   9.82   4.00       ATOM   794   O   ALA   155   −4.325   4.381   −6.150   1.00   0.00   −0.396   8.17   −17.40       ATOM   795   N   SER   156   −2.210   5.110   −5.888   1.00   0.00   −0.650   9.00   −17.40       ATOM   796   HN   SER   156   −1.592   5.901   −5.655   1.00   0.00   0.440   0.00   0.00       ATOM   797   CA   SER   156   −1.621   3.818   −6.219   1.00   0.00   0.158   9.40   4.00       ATOM   798   HA   SER   156   −1.944   3.540   −7.223   1.00   0.00   0.053   0.00   0.00       ATOM   799   CB   SER   156   −0.088   3.917   −6.282   1.00   0.00   0.007   12.77   4.00       ATOM   800   HB1   SER   156   0.256   4.860   −6.706   1.00   0.00   0.053   0.00   0.00       ATOM   801   HB2   SER   156   0.360   3.132   −6.892   1.00   0.00   0.053   0.00   0.00       ATOM   802   OG   SER   156   0.523   3.816   −5.002   1.00   0.00   −0.537   11.04   −17.40       ATOM   803   HG   SER   156   0.601   4.753   −4.584   1.00   0.00   0.424   0.00   0.00       ATOM   804   C   SER   156   −2.024   2.687   −5.268   1.00   0.00   0.396   9.82   4.00       ATOM   805   O   SER   156   −1.841   1.504   −5.599   1.00   0.00   −0.396   8.17   −17.40       ATOM   806   N   TYR   157   −2.557   3.026   −4.093   1.00   0.00   −0.650   9.00   −17.40       ATOM   807   HN   TYR   157   −2.659   4.019   −3.840   1.00   0.00   0.440   0.00   0.00       ATOM   808   CA   TYR   157   −2.995   1.986   −3.167   1.00   0.00   0.158   9.40   4.00       ATOM   809   HA   TYR   157   −2.283   1.160   −3.144   1.00   0.00   0.053   0.00   0.00       ATOM   810   CB   TYR   157   −3.048   2.502   −1.725   1.00   0.00   −0.106   12.77   4.00       ATOM   811   HB1   TYR   157   −3.593   1.817   −1.075   1.00   0.00   0.053   0.00   0.00       ATOM   812   HB2   TYR   157   −3.543   3.471   −1.665   1.00   0.00   0.053   0.00   0.00       ATOM   813   CG   TYR   157   −1.671   2.666   −1.147   1.00   0.00   0.000   7.26   0.60       ATOM   814   CD1   TYR   157   −0.894   3.777   −1.454   1.00   0.00   −0.127   10.80   0.60       ATOM   815   HD1   TYR   157   −1.310   4.559   −2.089   1.00   0.00   0.127   0.00   0.00       ATOM   816   CE1   TYR   157   0.411   3.914   −0.966   1.00   0.00   −0.127   10.80   0.60       ATOM   817   HE1   TYR   157   1.001   4.795   −1.216   1.00   0.00   0.127   0.00   0.00       ATOM   818   CD2   TYR   157   −1.116   1.674   −0.332   1.00   0.00   −0.127   10.80   0.60       ATOM   819   HD2   TYR   157   −1.708   0.795   −0.077   1.00   0.00   0.127   0.00   0.00       ATOM   820   CE2   TYR   157   0.187   1.792   0.159   1.00   0.00   −0.127   10.80   0.60       ATOM   821   HE2   TYR   157   0.609   1.010   0.790   1.00   0.00   0.127   0.00   0.00       ATOM   822   CZ   TYR   157   0.944   2.921   −0.165   1.00   0.00   0.026   7.26   0.60       ATOM   823   OH   TYR   157   2.238   3.024   0.313   1.00   0.00   −0.451   10.94   −17.40       ATOM   824   HH   TYR   157   2.631   3.937   0.046   1.00   0.00   0.424   0.00   0.00       ATOM   825   C   TYR   157   −4.349   1.427   −3.579   1.00   0.00   0.396   9.82   4.00       ATOM   826   O   TYR   157   −4.793   0.400   −3.067   1.00   0.00   −0.396   8.17   −17.40       ATOM   827   N   GLY   158   −4.992   2.094   −4.531   1.00   0.00   −0.650   9.00   −17.40       ATOM   828   HN   GLY   158   −4.577   2.947   −4.933   1.00   0.00   0.440   0.00   0.00       ATOM   829   CA   GLY   158   −6.277   1.619   −5.003   1.00   0.00   0.105   9.40   4.00       ATOM   830   HA1   GLY   158   −6.213   0.651   −5.501   1.00   0.00   0.053   0.00   0.00       ATOM   831   HA2   GLY   158   −6.739   2.295   −5.722   1.00   0.00   0.053   0.00   0.00       ATOM   832   C   GLY   158   −7.286   1.446   −3.886   1.00   0.00   0.396   9.82   4.00       ATOM   833   O   GLY   158   −7.398   2.310   −3.012   1.00   0.00   −0.396   8.17   −17.40       ATOM   834   N   SER   159   −8.008   0.327   −3.906   1.00   0.00   −0.650   9.00   −17.40       ATOM   835   HN   SER   159   −7.833   −0.364   −4.649   1.00   0.00   0.440   0.00   0.00       ATOM   836   CA   SER   159   −9.043   0.047   −2.905   1.00   0.00   0.158   9.40   4.00       ATOM   837   HA   SER   159   −9.730   0.892   −2.893   1.00   0.00   0.053   0.00   0.00       ATOM   838   CB   SER   159   −9.866   −1.184   −3.302   1.00   0.00   0.007   12.77   4.00       ATOM   839   HB1   SER   159   −10.182   −1.136   −4.344   1.00   0.00   0.053   0.00   0.00       ATOM   840   HB2   SER   159   −10.766   −1.278   −2.695   1.00   0.00   0.053   0.00   0.00       ATOM   841   OG   SER   159   −9.121   −2.387   −3.142   1.00   0.00   −0.537   11.04   −17.40       ATOM   842   HG   SER   159   −9.761   −3.159   −2.911   1.00   0.00   0.424   0.00   0.00       ATOM   843   C   SER   159   −8.566   −0.156   −1.473   1.00   0.00   0.396   9.82   4.00       ATOM   844   O   SER   159   −9.391   −0.219   −0.564   1.00   0.00   −0.396   8.17   −17.40       ATOM   845   N   ALA   160   −7.260   −0.269   −1.254   1.00   0.00   −0.650   9.00   −17.40       ATOM   846   HN   ALA   160   −6.597   −0.222   −2.041   1.00   0.00   0.440   0.00   0.00       ATOM   847   CA   ALA   160   −6.770   −0.460   0.107   1.00   0.00   0.158   9.40   4.00       ATOM   848   HA   ALA   160   −7.243   −1.337   0.547   1.00   0.00   0.053   0.00   0.00       ATOM   849   CB   ALA   160   −5.261   −0.725   0.108   1.00   0.00   −0.159   16.15   4.00       ATOM   850   HB1   ALA   160   −4.916   −0.864   1.132   1.00   0.00   0.053   0.00   0.00       ATOM   851   HB2   ALA   160   −5.049   −1.623   −0.471   1.00   0.00   0.053   0.00   0.00       ATOM   852   HB3   ALA   160   −4.742   0.124   −0.336   1.00   0.00   0.053   0.00   0.00       ATOM   853   C   ALA   160   −7.105   0.773   0.953   1.00   0.00   0.396   9.82   4.00       ATOM   854   O   ALA   160   −7.188   0.685   2.185   1.00   0.00   −0.396   8.17   −17.40       ATOM   855   N   VAL   161   −7.304   1.921   0.305   1.00   0.00   −0.650   9.00   −17.40       ATOM   856   HN   VAL   161   −7.207   1.960   −0.719   1.00   0.00   0.440   0.00   0.00       ATOM   857   CA   VAL   161   −7.660   3.122   1.056   1.00   0.00   0.158   9.40   4.00       ATOM   858   HA   VAL   161   −8.029   2.889   2.055   1.00   0.00   0.053   0.00   0.00       ATOM   859   CB   VAL   161   −6.442   4.058   1.247   1.00   0.00   −0.053   9.40   4.00       ATOM   860   HB   VAL   161   −6.736   4.946   1.805   1.00   0.00   0.053   0.00   0.00       ATOM   861   CG1   VAL   161   −5.349   3.341   2.011   1.00   0.00   −0.159   16.15   4.00       ATOM   862   HG1   VAL   161   −4.497   4.008   2.139   1.00   0.00   0.053   0.00   0.00       ATOM   863   HG1   VAL   161   −5.725   3.040   2.988   1.00   0.00   0.053   0.00   0.00       ATOM   864   HG1   VAL   161   −5.036   2.456   1.455   1.00   0.00   0.053   0.00   0.00       ATOM   865   CG2   VAL   161   −5.930   4.532   −0.132   1.00   0.00   −0.159   16.15   4.00       ATOM   866   HG2   VAL   161   −5.072   5.190   0.003   1.00   0.00   0.053   0.00   0.00       ATOM   867   HG2   VAL   161   −5.632   3.667   −0.727   1.00   0.00   0.053   0.00   0.00       ATOM   868   HG2   VAL   161   −6.723   5.071   −0.649   1.00   0.00   0.053   0.00   0.00       ATOM   869   C   VAL   161   −8.746   3.926   0.370   1.00   0.00   0.396   9.82   4.00       ATOM   870   O   VAL   161   −9.109   3.651   −0.783   1.00   0.00   −0.396   8.17   −17.40       ATOM   871   N   THR   162   −9.273   4.913   1.096   1.00   0.00   −0.650   9.00   −17.40       ATOM   872   HN   THR   162   −8.955   5.035   2.068   1.00   0.00   0.440   0.00   0.00       ATOM   873   CA   THR   162   −10.273   5.818   0.572   1.00   0.00   0.158   9.40   4.00       ATOM   874   HA   THR   162   −10.582   5.525   −0.431   1.00   0.00   0.053   0.00   0.00       ATOM   875   CB   THR   162   −11.545   5.881   1.468   1.00   0.00   0.060   9.40   4.00       ATOM   876   HB   THR   162   −11.269   6.107   2.498   1.00   0.00   0.053   0.00   0.00       ATOM   877   OG1   THR   162   −12.230   4.616   1.429   1.00   0.00   −0.537   11.04   −17.40       ATOM   878   HG1   THR   162   −13.247   4.776   1.404   1.00   0.00   0.424   0.00   0.00       ATOM   879   CG2   THR   162   −12.508   6.985   0.956   1.00   0.00   −0.159   16.15   4.00       ATOM   880   HG2   THR   162   −13.393   7.018   1.591   1.00   0.00   0.053   0.00   0.00       ATOM   881   HG2   THR   162   −12.003   7.950   0.985   1.00   0.00   0.053   0.00   0.00       ATOM   882   HG2   THR   162   −12.804   6.762   −0.068   1.00   0.00   0.053   0.00   0.00       ATOM   883   C   THR   162   −9.544   7.165   0.579   1.00   0.00   0.396   9.82   4.00       ATOM   884   O   THR   162   −9.136   7.655   1.636   1.00   0.00   −0.396   8.17   −17.40       ATOM   885   N   HIS   163S   −9.375   7.749   −0.604   1.00   0.00   −0.650   9.00   −17.40       ATOM   886   HN   HIS   163S   −9.765   7.294   −1.442   1.00   0.00   0.440   0.00   0.00       ATOM   887   CA   HIS   163S   −8.659   9.006   −0.759   1.00   0.00   0.158   9.40   4.00       ATOM   888   HA   HIS   163S   −8.021   9.196   0.103   1.00   0.00   0.053   0.00   0.00       ATOM   889   CB   HIS   163S   −7.777   8.910   −2.016   1.00   0.00   −0.106   12.77   4.00       ATOM   890   HB1   HIS   163S   −8.429   8.845   −2.887   1.00   0.00   0.053   0.00   0.00       ATOM   891   HB2   HIS   163S   −7.158   8.016   −1.932   1.00   0.00   0.053   0.00   0.00       ATOM   892   CG   HIS   163S   −6.861   10.075   −2.223   1.00   0.00   −0.050   7.26   0.60       ATOM   893   CD2   HIS   163S   −6.486   11.080   −1.395   1.00   0.00   −0.177   10.80   0.60       ATOM   894   HD2   HIS   163S   −6.822   11.232   −0.370   1.00   0.00   0.127   0.00   0.00       ATOM   895   ND1   HIS   163S   −6.183   10.284   −3.409   1.00   0.00   0.207   9.25   −17.40       ATOM   896   HD1   HIS   163S   −6.250   9.687   −4.246   1.00   0.00   0.393   0.00   0.00       ATOM   897   CE1   HIS   163S   −5.434   11.370   −3.302   1.00   0.00   −0.227   10.80   0.60       ATOM   898   HE1   HIS   163S   −4.789   11.780   −4.080   1.00   0.00   0.127   0.00   0.00       ATOM   899   NE2   HIS   163S   −5.601   11.872   −2.091   1.00   0.00   0.207   9.25   −17.40       ATOM   900   HE2   HIS   163S   −5.142   12.719   −1.727   1.00   0.00   0.393   0.00   0.00       ATOM   901   C   HIS   163S   −9.636   10.171   −0.896   1.00   0.00   0.396   9.82   4.00       ATOM   902   O   HIS   163S   −10.426   10.191   −1.846   1.00   0.00   −0.396   8.17   −17.40       ATOM   903   N   ILE   164   −9.625   11.102   0.063   1.00   0.00   −0.650   9.00   −17.40       ATOM   904   HN   ILE   164   −8.993   10.983   0.868   1.00   0.00   0.440   0.00   0.00       ATOM   905   CA   ILE   164   −10.485   12.285   0.002   1.00   0.00   0.158   9.40   4.00       ATOM   906   HA   ILE   164   −11.073   12.230   −0.913   1.00   0.00   0.053   0.00   0.00       ATOM   907   CB   ILE   164   −11.521   12.349   1.186   1.00   0.00   −0.053   9.40   4.00       ATOM   908   HB   ILE   164   −12.091   13.273   1.100   1.00   0.00   0.053   0.00   0.00       ATOM   909   CG2   ILE   164   −12.448   11.146   1.087   1.00   0.00   −0.159   16.15   4.00       ATOM   910   HG2   ILE   164   −13.171   11.176   1.901   1.00   0.00   0.053   0.00   0.00       ATOM   911   HG2   ILE   164   −12.974   11.169   0.132   1.00   0.00   0.053   0.00   0.00       ATOM   912   HG2   ILE   164   −11.862   10.229   1.156   1.00   0.00   0.053   0.00   0.00       ATOM   913   CG1   ILE   164   −10.807   12.397   2.542   1.00   0.00   −0.106   12.77   4.00       ATOM   914   HG1   ILE   164   −10.101   13.228   2.528   1.00   0.00   0.053   0.00   0.00       ATOM   915   HG1   ILE   164   −10.283   11.451   2.687   1.00   0.00   0.053   0.00   0.00       ATOM   916   CD1   ILE   164   −11.739   12.599   3.736   1.00   0.00   −0.159   16.15   4.00       ATOM   917   HD1   ILE   164   −11.153   12.621   4.655   1.00   0.00   0.053   0.00   0.00       ATOM   918   HD1   ILE   164   −12.274   13.541   3.624   1.00   0.00   0.053   0.00   0.00       ATOM   919   HD1   ILE   164   −12.454   11.778   3.781   1.00   0.00   0.053   0.00   0.00       ATOM   920   C   ILE   164   −9.592   13.522   −0.001   1.00   0.00   0.396   9.82   4.00       ATOM   921   O   ILE   164   −8.460   13.513   0.536   1.00   0.00   −0.396   8.17   −17.40       ATOM   922   N   ARG   165G   −10.093   14.586   −0.616   1.00   0.00   −0.650   9.00   −17.40       ATOM   923   HN   ARG   165G   −11.049   14.549   −0.996   1.00   0.00   0.440   0.00   0.00       ATOM   924   CA   ARG   165G   −9.310   15.801   −0.761   1.00   0.00   0.158   9.40   4.00       ATOM   925   HA   ARG   165G   −8.359   15.658   −0.247   1.00   0.00   0.053   0.00   0.00       ATOM   926   CB   ARG   165G   −9.009   16.010   −2.246   1.00   0.00   −0.106   12.77   4.00       ATOM   927   HB1   ARG   165G   −8.288   16.810   −2.415   1.00   0.00   0.053   0.00   0.00       ATOM   928   HB2   ARG   165G   −9.899   16.271   −2.818   1.00   0.00   0.053   0.00   0.00       ATOM   929   CG   ARG   165G   −8.431   14.769   −2.898   1.00   0.00   −0.106   12.77   4.00       ATOM   930   HG1   ARG   165G   −9.118   13.924   −2.861   1.00   0.00   0.053   0.00   0.00       ATOM   931   HG2   ARG   165G   −7.509   14.440   −2.418   1.00   0.00   0.053   0.00   0.00       ATOM   932   CD   ARG   165G   −8.098   14.990   −4.363   1.00   0.00   0.374   12.77   4.00       ATOM   933   HD1   ARG   165G   −7.201   15.599   −4.480   1.00   0.00   0.053   0.00   0.00       ATOM   934   HD2   ARG   165G   −8.909   15.498   −4.883   1.00   0.00   0.053   0.00   0.00       ATOM   935   NE   ARG   165G   −7.860   13.721   −5.054   1.00   0.00   −0.819   9.00   −24.67       ATOM   936   HE   ARG   165G   −8.424   12.907   −4.770   1.00   0.00   0.407   0.00   0.00       ATOM   937   CZ   ARG   165G   −6.963   13.544   −6.026   1.00   0.00   0.796   6.95   4.00       ATOM   938   NH1   ARG   165G   −6.202   14.555   −6.433   1.00   0.00   −0.746   9.00   −24.67       ATOM   939   HH1   ARG   165G   −5.511   14.410   −7.184   1.00   0.00   0.407   0.00   0.00       ATOM   940   HH1   ARG   165G   −6.302   15.483   −5.998   1.00   0.00   0.407   0.00   0.00       ATOM   941   NH2   ARG   165G   −6.827   12.352   −6.598   1.00   0.00   −0.746   9.00   −24.67       ATOM   942   HH2   ARG   165G   −6.134   12.216   −7.349   1.00   0.00   0.407   0.00   0.00       ATOM   943   HH2   ARG   165G   −7.414   11.563   −6.291   1.00   0.00   0.407   0.00   0.00       ATOM   944   C   ARG   165G   −9.960   17.033   −0.186   1.00   0.00   0.396   9.82   4.00       ATOM   945   O   ARG   165G   −11.082   17.395   −0.562   1.00   0.00   −0.396   8.17   −17.40       ATOM   946   N   GLN   166   −9.244   17.672   0.735   1.00   0.00   −0.650   9.00   −17.40       ATOM   947   HN   GLN   166   −8.322   17.294   0.998   1.00   0.00   0.440   0.00   0.00       ATOM   948   CA   GLN   166   −9.715   18.883   1.383   1.00   0.00   0.158   9.40   4.00       ATOM   949   HA   GLN   166   −10.586   18.683   2.007   1.00   0.00   0.053   0.00   0.00       ATOM   950   CB   GLN   166   −8.588   19.437   2.263   1.00   0.00   −0.106   12.77   4.00       ATOM   951   HB1   GLN   166   −7.898   19.988   1.624   1.00   0.00   0.053   0.00   0.00       ATOM   952   HB2   GLN   166   −8.084   18.596   2.739   1.00   0.00   0.053   0.00   0.00       ATOM   953   CG   GLN   166   −9.043   20.376   3.360   1.00   0.00   −0.106   12.77   4.00       ATOM   954   HG1   GLN   166   −8.295   20.469   4.147   1.00   0.00   0.053   0.00   0.00       ATOM   955   HG2   GLN   166   −9.963   20.030   3.830   1.00   0.00   0.053   0.00   0.00       ATOM   956   CD   GLN   166   −9.308   21.767   2.832   1.00   0.00   0.396   9.82   4.00       ATOM   957   OE1   GLN   166   −10.463   22.202   2.684   1.00   0.00   −0.396   8.17   −17.40       ATOM   958   NE2   GLN   166   −8.231   22.478   2.527   1.00   0.00   −0.879   13.25   −17.40       ATOM   959   HE2   GLN   166   −7.292   22.076   2.666   1.00   0.00   0.440   0.00   0.00       ATOM   960   HE2   GLN   166   −8.332   23.431   2.150   1.00   0.00   0.440   0.00   0.00       ATOM   961   C   GLN   166   −10.054   19.791   0.188   1.00   0.00   0.396   9.82   4.00       ATOM   962   O   GLN   166   −9.222   20.026   −0.679   1.00   0.00   −0.396   8.17   −17.40       ATOM   963   N   PRO   167   −11.292   20.298   0.127   1.00   0.00   −0.422   9.00   −17.40       ATOM   964   CD   PRO   167   −12.390   20.081   1.089   1.00   0.00   0.105   12.77   4.00       ATOM   965   HD1   PRO   167   −12.094   20.372   2.096   1.00   0.00   0.053   0.00   0.00       ATOM   966   HD2   PRO   167   −12.684   19.032   1.120   1.00   0.00   0.053   0.00   0.00       ATOM   967   CA   PRO   167   −11.721   21.150   −0.988   1.00   0.00   0.158   9.40   4.00       ATOM   968   HA   PRO   167   −11.343   20.681   −1.897   1.00   0.00   0.053   0.00   0.00       ATOM   969   CB   PRO   167   −13.240   21.006   −0.947   1.00   0.00   −0.106   12.77   4.00       ATOM   970   HB1   PRO   167   −13.568   20.095   −1.449   1.00   0.00   0.053   0.00   0.00       ATOM   971   HB2   PRO   167   −13.733   21.844   −1.438   1.00   0.00   0.053   0.00   0.00       ATOM   972   CG   PRO   167   −13.502   20.972   0.538   1.00   0.00   −0.106   12.77   4.00       ATOM   973   HG1   PRO   167   −14.488   20.558   0.749   1.00   0.00   0.053   0.00   0.00       ATOM   974   HG2   PRO   167   −13.458   21.974   0.963   1.00   0.00   0.053   0.00   0.00       ATOM   975   C   PRO   167   −11.297   22.606   −1.090   1.00   0.00   0.396   9.82   4.00       ATOM   976   O   PRO   167   −11.373   23.181   −2.176   1.00   0.00   −0.396   8.17   −17.40       ATOM   977   N   ASP   168P   −10.836   23.207   0.001   1.00   0.00   −0.650   9.00   −17.40       ATOM   978   HN   ASP   168P   −10.731   22.670   0.874   1.00   0.00   0.440   0.00   0.00       ATOM   979   CA   ASP   168P   −10.476   24.624   −0.026   1.00   0.00   0.158   9.40   4.00       ATOM   980   HA   ASP   168P   −10.814   25.137   −0.927   1.00   0.00   0.053   0.00   0.00       ATOM   981   CB   ASP   168P   −11.169   25.325   1.147   1.00   0.00   −0.336   12.77   4.00       ATOM   982   HB1   ASP   168P   −10.700   25.098   2.104   1.00   0.00   0.053   0.00   0.00       ATOM   983   HB2   ASP   168P   −12.216   25.039   1.245   1.00   0.00   0.053   0.00   0.00       ATOM   984   CG   ASP   168P   −11.153   26.828   1.015   1.00   0.00   0.297   9.82   4.00       ATOM   985   OD1   ASP   168P   −10.592   27.312   0.018   1.00   0.00   −0.534   8.17   −18.95       ATOM   986   OD2   ASP   168P   −11.699   27.521   1.904   1.00   0.00   −0.534   8.17   −18.95       ATOM   987   C   ASP   168P   −8.975   24.865   0.035   1.00   0.00   0.396   9.82   4.00       ATOM   988   O   ASP   168P   −8.380   24.809   1.104   1.00   0.00   −0.396   8.17   −17.40       ATOM   989   N   LEU   169   −8.359   25.140   −1.108   1.00   0.00   −0.650   9.00   −17.40       ATOM   990   HN   LEU   169   −8.903   25.196   −1.981   1.00   0.00   0.440   0.00   0.00       ATOM   991   CA   LEU   169   −6.920   25.362   −1.139   1.00   0.00   0.158   9.40   4.00       ATOM   992   HA   LEU   169   −6.480   24.861   −0.277   1.00   0.00   0.053   0.00   0.00       ATOM   993   CB   LEU   169   −6.319   24.682   −2.373   1.00   0.00   −0.106   12.77   4.00       ATOM   994   HB1   LEU   169   −5.242   24.849   −2.410   1.00   0.00   0.053   0.00   0.00       ATOM   995   HB2   LEU   169   −6.765   25.085   −3.282   1.00   0.00   0.053   0.00   0.00       ATOM   996   CG   LEU   169   −6.581   23.165   −2.327   1.00   0.00   −0.053   9.40   4.00       ATOM   997   HG   LEU   169   −7.643   22.948   −2.436   1.00   0.00   0.053   0.00   0.00       ATOM   998   CD1   LEU   169   −5.842   22.450   −3.447   1.00   0.00   −0.159   16.15   4.00       ATOM   999   HD1   LEU   169   −6.044   21.380   −3.392   1.00   0.00   0.053   0.00   0.00       ATOM   1000   HD1   LEU   169   −6.180   22.833   −4.410   1.00   0.00   0.053   0.00   0.00       ATOM   1001   HD1   LEU   169   −4.770   22.622   −3.345   1.00   0.00   0.053   0.00   0.00       ATOM   1002   CD2   LEU   169   −6.133   22.623   −0.963   1.00   0.00   −0.159   16.15   4.00       ATOM   1003   HD2   LEU   169   −6.314   21.549   −0.921   1.00   0.00   0.053   0.00   0.00       ATOM   1004   HD2   LEU   169   −5.069   22.816   −0.826   1.00   0.00   0.053   0.00   0.00       ATOM   1005   HD2   LEU   169   −6.696   23.117   −0.172   1.00   0.00   0.053   0.00   0.00       ATOM   1006   C   LEU   169   −6.498   26.826   −1.084   1.00   0.00   0.396   9.82   4.00       ATOM   1007   O   LEU   169   −5.325   27.146   −1.275   1.00   0.00   −0.396   8.17   −17.40       ATOM   1008   N   SER   170   −7.443   27.710   −0.796   1.00   0.00   −0.650   9.00   −17.40       ATOM   1009   HN   SER   170   −8.403   27.388   −0.610   1.00   0.00   0.440   0.00   0.00       ATOM   1010   CA   SER   170   −7.135   29.133   −0.741   1.00   0.00   0.158   9.40   4.00       ATOM   1011   HA   SER   170   −6.692   29.487   −1.672   1.00   0.00   0.053   0.00   0.00       ATOM   1012   CB   SER   170   −8.418   29.934   −0.502   1.00   0.00   0.007   12.77   4.00       ATOM   1013   HB1   SER   170   −9.184   29.624   −1.213   1.00   0.00   0.053   0.00   0.00       ATOM   1014   HB2   SER   170   −8.218   30.997   −0.632   1.00   0.00   0.053   0.00   0.00       ATOM   1015   OG   SER   170   −8.888   29.706   0.817   1.00   0.00   −0.537   11.04   −17.40       ATOM   1016   HG   SER   170   −9.157   30.602   1.245   1.00   0.00   0.424   0.00   0.00       ATOM   1017   C   SER   170   −6.148   29.456   0.374   1.00   0.00   0.396   9.82   4.00       ATOM   1018   O   SER   170   −5.988   28.686   1.318   1.00   0.00   −0.396   8.17   −17.40       ATOM   1019   N   ASN   171   −5.475   30.598   0.262   1.00   0.00   −0.650   9.00   −17.40       ATOM   1020   HN   ASN   171   −5.604   31.187   −0.572   1.00   0.00   0.440   0.00   0.00       ATOM   1021   CA   ASN   171   −4.556   31.021   1.310   1.00   0.00   0.158   9.40   4.00       ATOM   1022   HA   ASN   171   −3.983   30.134   1.583   1.00   0.00   0.053   0.00   0.00       ATOM   1023   CB   ASN   171   −3.624   32.138   0.837   1.00   0.00   −0.106   12.77   4.00       ATOM   1024   HB1   ASN   171   −3.157   32.671   1.665   1.00   0.00   0.053   0.00   0.00       ATOM   1025   HB2   ASN   171   −4.142   32.890   0.242   1.00   0.00   0.053   0.00   0.00       ATOM   1026   CG   ASN   171   −2.491   31.622   −0.025   1.00   0.00   0.396   9.82   4.00       ATOM   1027   OD1   ASN   171   −1.953   30.530   0.210   1.00   0.00   −0.396   8.17   −17.40       ATOM   1028   ND2   ASN   171   −2.107   32.408   −1.021   1.00   0.00   −0.879   13.25   −17.40       ATOM   1029   HD2   ASN   171   −2.583   33.307   −1.181   1.00   0.00   0.440   0.00   0.00       ATOM   1030   HD2   ASN   171   −1.332   32.119   −1.636   1.00   0.00   0.440   0.00   0.00       ATOM   1031   C   ASN   171   −5.421   31.530   2.442   1.00   0.00   0.396   9.82   4.00       ATOM   1032   O   ASN   171   −6.560   31.971   2.234   1.00   0.00   −0.396   8.17   −17.40       ATOM   1033   N   ILE   172   −4.883   31.483   3.648   1.00   0.00   −0.650   9.00   −17.40       ATOM   1034   HN   ILE   172   −3.917   31.143   3.766   1.00   0.00   0.440   0.00   0.00       ATOM   1035   CA   ILE   172   −5.643   31.906   4.800   1.00   0.00   0.158   9.40   4.00       ATOM   1036   HA   ILE   172   −6.697   32.048   4.565   1.00   0.00   0.053   0.00   0.00       ATOM   1037   CB   ILE   172   −5.617   30.799   5.879   1.00   0.00   −0.053   9.40   4.00       ATOM   1038   HB   ILE   172   −4.592   30.578   6.180   1.00   0.00   0.053   0.00   0.00       ATOM   1039   CG2   ILE   172   −6.390   31.232   7.110   1.00   0.00   −0.159   16.15   4.00       ATOM   1040   HG2   ILE   172   −6.359   30.438   7.856   1.00   0.00   0.053   0.00   0.00       ATOM   1041   HG2   ILE   172   −5.941   32.135   7.522   1.00   0.00   0.053   0.00   0.00       ATOM   1042   HG2   ILE   172   −7.425   31.433   6.837   1.00   0.00   0.053   0.00   0.00       ATOM   1043   CG1   ILE   172   −6.237   29.522   5.301   1.00   0.00   −0.106   12.77   4.00       ATOM   1044   HG1   ILE   172   −5.613   29.180   4.475   1.00   0.00   0.053   0.00   0.00       ATOM   1045   HG1   ILE   172   −7.241   29.756   4.949   1.00   0.00   0.053   0.00   0.00       ATOM   1046   CD1   ILE   172   −6.348   28.389   6.295   1.00   0.00   −0.159   16.15   4.00       ATOM   1047   HD1   ILE   172   −6.796   27.521   5.809   1.00   0.00   0.053   0.00   0.00       ATOM   1048   HD1   ILE   172   −5.355   28.127   6.661   1.00   0.00   0.053   0.00   0.00       ATOM   1049   HD1   ILE   172   −6.973   28.699   7.132   1.00   0.00   0.053   0.00   0.00       ATOM   1050   C   ILE   172   −5.138   33.226   5.366   1.00   0.00   0.396   9.82   4.00       ATOM   1051   O   ILE   172   −3.928   33.433   5.492   1.00   0.00   −0.396   8.17   −17.40       ATOM   1052   N   ALA   173   −6.074   34.121   5.680   1.00   0.00   −0.650   9.00   −17.40       ATOM   1053   HN   ALA   173   −7.064   33.888   5.518   1.00   0.00   0.440   0.00   0.00       ATOM   1054   CA   ALA   173   −5.733   35.423   6.247   1.00   0.00   0.158   9.40   4.00       ATOM   1055   HA   ALA   173   −4.862   35.813   5.719   1.00   0.00   0.053   0.00   0.00       ATOM   1056   CB   ALA   173   −6.900   36.401   6.073   1.00   0.00   −0.159   16.15   4.00       ATOM   1057   HB1   ALA   173   −6.631   37.367   6.500   1.00   0.00   0.053   0.00   0.00       ATOM   1058   HB2   ALA   173   −7.118   36.521   5.012   1.00   0.00   0.053   0.00   0.00       ATOM   1059   HB3   ALA   173   −7.780   36.010   6.583   1.00   0.00   0.053   0.00   0.00       ATOM   1060   C   ALA   173   −5.418   35.239   7.730   1.00   0.00   0.396   9.82   4.00       ATOM   1061   O   ALA   173   −6.314   35.005   8.537   1.00   0.00   −0.396   8.17   −17.40       ATOM   1062   N   VAL   174   −4.144   35.360   8.084   1.00   0.00   −0.650   9.00   −17.40       ATOM   1063   HN   VAL   174   −3.440   35.574   7.363   1.00   0.00   0.440   0.00   0.00       ATOM   1064   CA   VAL   174   −3.719   35.197   9.463   1.00   0.00   0.158   9.40   4.00       ATOM   1065   HA   VAL   174   −4.308   34.454   10.001   1.00   0.00   0.053   0.00   0.00       ATOM   1066   CB   VAL   174   −2.251   34.687   9.506   1.00   0.00   −0.053   9.40   4.00       ATOM   1067   HB   VAL   174   −1.938   34.530   10.538   1.00   0.00   0.053   0.00   0.00       ATOM   1068   CG1   VAL   174   −2.131   33.361   8.746   1.00   0.00   −0.159   16.15   4.00       ATOM   1069   HG1   VAL   174   −1.098   33.012   8.782   1.00   0.00   0.053   0.00   0.00       ATOM   1070   HG1   VAL   174   −2.781   32.617   9.207   1.00   0.00   0.053   0.00   0.00       ATOM   1071   HG1   VAL   174   −2.427   33.508   7.707   1.00   0.00   0.053   0.00   0.00       ATOM   1072   CG2   VAL   174   −1.323   35.736   8.872   1.00   0.00   −0.159   16.15   4.00       ATOM   1073   HG2   VAL   174   −0.294   35.377   8.902   1.00   0.00   0.053   0.00   0.00       ATOM   1074   HG2   VAL   174   −1.617   35.904   7.836   1.00   0.00   0.053   0.00   0.00       ATOM   1075   HG2   VAL   174   −1.398   36.671   9.427   1.00   0.00   0.053   0.00   0.00       ATOM   1076   C   VAL   174   −3.829   36.495   10.276   1.00   0.00   0.396   9.82   4.00       ATOM   1077   O   VAL   174   −3.933   37.586   9.726   1.00   0.00   −0.396   8.17   −17.40       ATOM   1078   N   GLN   175   −3.838   36.362   11.599   1.00   0.00   −0.650   9.00   −17.40       ATOM   1079   HN   GLN   175   −3.807   35.421   12.017   1.00   0.00   0.440   0.00   0.00       ATOM   1080   CA   GLN   175   −3.890   37.528   12.457   1.00   0.00   0.158   9.40   4.00       ATOM   1081   HA   GLN   175   −4.675   38.180   12.074   1.00   0.00   0.053   0.00   0.00       ATOM   1082   CB   GLN   175   −4.268   37.105   13.879   1.00   0.00   −0.106   12.77   4.00       ATOM   1083   HB1   GLN   175   −4.052   37.881   14.613   1.00   0.00   0.053   0.00   0.00       ATOM   1084   HB2   GLN   175   −3.729   36.214   14.203   1.00   0.00   0.053   0.00   0.00       ATOM   1085   CG   GLN   175   −5.753   36.784   14.013   1.00   0.00   −0.106   12.77   4.00       ATOM   1086   HG1   GLN   175   −5.977   36.337   14.981   1.00   0.00   0.053   0.00   0.00       ATOM   1087   HG2   GLN   175   −6.079   36.082   13.245   1.00   0.00   0.053   0.00   0.00       ATOM   1088   CD   GLN   175   −6.605   38.035   13.879   1.00   0.00   0.396   9.82   4.00       ATOM   1089   OE1   GLN   175   −6.458   38.968   14.659   1.00   0.00   −0.396   8.17   −17.40       ATOM   1090   NE2   GLN   175   −7.493   38.062   12.884   1.00   0.00   −0.879   13.25   −17.40       ATOM   1091   HE2   GLN   175   −7.582   37.253   12.251   1.00   0.00   0.440   0.00   0.00       ATOM   1092   HE2   GLN   175   −8.089   38.890   12.748   1.00   0.00   0.440   0.00   0.00       ATOM   1093   C   GLN   175   −2.520   38.206   12.393   1.00   0.00   0.396   9.82   4.00       ATOM   1094   O   GLN   175   −1.539   37.589   11.953   1.00   0.00   −0.396   8.17   −17.40       ATOM   1095   N   PRO   176   −2.428   39.476   12.828   1.00   0.00   −0.422   9.00   −17.40       ATOM   1096   CD   PRO   176   −3.486   40.256   13.488   1.00   0.00   0.105   12.77   4.00       ATOM   1097   HD1   PRO   176   −3.544   40.029   14.552   1.00   0.00   0.053   0.00   0.00       ATOM   1098   HD2   PRO   176   −4.464   40.046   13.056   1.00   0.00   0.053   0.00   0.00       ATOM   1099   CA   PRO   176   −1.171   40.242   12.802   1.00   0.00   0.158   9.40   4.00       ATOM   1100   HA   PRO   176   −0.905   40.404   11.757   1.00   0.00   0.053   0.00   0.00       ATOM   1101   CB   PRO   176   −1.551   41.569   13.464   1.00   0.00   −0.106   12.77   4.00       ATOM   1102   HB1   PRO   176   −1.011   42.400   13.011   1.00   0.00   0.053   0.00   0.00       ATOM   1103   HB2   PRO   176   −1.315   41.556   14.528   1.00   0.00   0.053   0.00   0.00       ATOM   1104   CG   PRO   176   −3.029   41.668   13.223   1.00   0.00   −0.106   12.77   4.00       ATOM   1105   HG1   PRO   176   −3.244   41.988   12.203   1.00   0.00   0.053   0.00   0.00       ATOM   1106   HG2   PRO   176   −3.494   42.386   13.897   1.00   0.00   0.053   0.00   0.00       ATOM   1107   C   PRO   176   0.041   39.606   13.467   1.00   0.00   0.396   9.82   4.00       ATOM   1108   O   PRO   176   1.171   39.912   13.113   1.00   0.00   −0.396   8.17   −17.40       ATOM   1109   N   ASP   177P   −0.183   38.727   14.435   1.00   0.00   −0.650   9.00   −17.40       ATOM   1110   HN   ASP   177P   −1.150   38.495   14.700   1.00   0.00   0.440   0.00   0.00       ATOM   1111   CA   ASP   177P   0.926   38.088   15.124   1.00   0.00   0.158   9.40   4.00       ATOM   1112   HA   ASP   177P   1.773   38.773   15.121   1.00   0.00   0.053   0.00   0.00       ATOM   1113   CB   ASP   177P   0.540   37.847   16.597   1.00   0.00   −0.336   12.77   4.00       ATOM   1114   HB1   ASP   177P   0.315   38.764   17.141   1.00   0.00   0.053   0.00   0.00       ATOM   1115   HB2   ASP   177P   1.322   37.354   17.174   1.00   0.00   0.053   0.00   0.00       ATOM   1116   CG   ASP   177P   −0.706   36.961   16.764   1.00   0.00   0.297   9.82   4.00       ATOM   1117   OD1   ASP   177P   −1.616   36.976   15.890   1.00   0.00   −0.534   8.17   −18.95       ATOM   1118   OD2   ASP   177P   −0.789   36.255   17.799   1.00   0.00   −0.534   8.17   −18.95       ATOM   1119   C   ASP   177P   1.382   36.774   14.479   1.00   0.00   0.396   9.82   4.00       ATOM   1120   O   ASP   177P   2.361   36.173   14.918   1.00   0.00   −0.396   8.17   −17.40       ATOM   1121   N   HIS   178S   0.713   36.358   13.405   1.00   0.00   −0.650   9.00   −17.40       ATOM   1122   HN   HIS   178S   −0.024   36.953   13.001   1.00   0.00   0.440   0.00   0.00       ATOM   1123   CA   HIS   178S   1.014   35.062   12.791   1.00   0.00   0.158   9.40   4.00       ATOM   1124   HA   HIS   178S   1.804   34.605   13.387   1.00   0.00   0.053   0.00   0.00       ATOM   1125   CB   HIS   178S   −0.218   34.167   12.927   1.00   0.00   −0.106   12.77   4.00       ATOM   1126   HB1   HIS   178S   −0.023   33.231   12.402   1.00   0.00   0.053   0.00   0.00       ATOM   1127   HB2   HIS   178S   −1.069   34.683   12.483   1.00   0.00   0.053   0.00   0.00       ATOM   1128   CG   HIS   178S   −0.573   33.832   14.347   1.00   0.00   −0.050   7.26   0.60       ATOM   1129   CD2   HIS   178S   0.199   33.688   15.450   1.00   0.00   −0.177   10.80   0.60       ATOM   1130   HD2   HIS   178S   1.275   33.847   15.512   1.00   0.00   0.127   0.00   0.00       ATOM   1131   ND1   HIS   178S   −1.861   33.535   14.740   1.00   0.00   0.207   9.25   −17.40       ATOM   1132   HD1   HIS   178S   −2.689   33.556   14.129   1.00   0.00   0.393   0.00   0.00       ATOM   1133   CE1   HIS   178S   −1.866   33.219   16.023   1.00   0.00   −0.227   10.80   0.60       ATOM   1134   HE1   HIS   178S   −2.741   32.936   16.607   1.00   0.00   0.127   0.00   0.00       ATOM   1135   NE2   HIS   178S   −0.629   33.304   16.476   1.00   0.00   0.207   9.25   −17.40       ATOM   1136   HE2   HIS   178S   −0.332   33.112   17.443   1.00   0.00   0.393   0.00   0.00       ATOM   1137   C   HIS   178S   1.499   34.998   11.347   1.00   0.00   0.396   9.82   4.00       ATOM   1138   O   HIS   178S   1.307   33.986   10.675   1.00   0.00   −0.396   8.17   −17.40       ATOM   1139   N   ARG   179G   2.150   36.048   10.875   1.00   0.00   −0.650   9.00   −17.40       ATOM   1140   HN   ARG   179G   2.309   36.862   11.484   1.00   0.00   0.440   0.00   0.00       ATOM   1141   CA   ARG   179G   2.649   36.069   9.495   1.00   0.00   0.158   9.40   4.00       ATOM   1142   HA   ARG   179G   1.838   36.125   8.768   1.00   0.00   0.053   0.00   0.00       ATOM   1143   CB   ARG   179G   3.523   37.309   9.274   1.00   0.00   −0.106   12.77   4.00       ATOM   1144   HB1   ARG   179G   4.558   36.985   9.168   1.00   0.00   0.053   0.00   0.00       ATOM   1145   HB2   ARG   179G   3.414   37.965   10.137   1.00   0.00   0.053   0.00   0.00       ATOM   1146   CG   ARG   179G   3.154   38.110   8.029   1.00   0.00   −0.106   12.77   4.00       ATOM   1147   HG1   ARG   179G   3.136   37.499   7.126   1.00   0.00   0.053   0.00   0.00       ATOM   1148   HG2   ARG   179G   3.851   38.923   7.830   1.00   0.00   0.053   0.00   0.00       ATOM   1149   CD   ARG   179G   1.761   38.759   8.131   1.00   0.00   0.374   12.77   4.00       ATOM   1150   HD1   ARG   179G   0.986   38.053   8.431   1.00   0.00   0.053   0.00   0.00       ATOM   1151   HD2   ARG   179G   1.423   39.188   7.187   1.00   0.00   0.053   0.00   0.00       ATOM   1152   NE   ARG   179G   1.711   39.851   9.110   1.00   0.00   −0.819   9.00   −24.67       ATOM   1153   HE   ARG   179G   2.547   40.019   9.686   1.00   0.00   0.407   0.00   0.00       ATOM   1154   CZ   ARG   179G   0.652   40.640   9.302   1.00   0.00   0.796   6.95   4.00       ATOM   1155   NH1   ARG   179G   −0.453   40.463   8.586   1.00   0.00   −0.746   9.00   −24.67       ATOM   1156   HH1   ARG   179G   −1.268   41.074   8.737   1.00   0.00   0.407   0.00   0.00       ATOM   1157   HH1   ARG   179G   −0.494   39.714   7.879   1.00   0.00   0.407   0.00   0.00       ATOM   1158   NH2   ARG   179G   0.700   41.617   10.202   1.00   0.00   −0.746   9.00   −24.67       ATOM   1159   HH2   ARG   179G   −0.119   42.223   10.347   1.00   0.00   0.407   0.00   0.00       ATOM   1160   HH2   ARG   179G   1.556   41.767   10.754   1.00   0.00   0.407   0.00   0.00       ATOM   1161   C   ARG   179G   3.459   34.813   9.159   1.00   0.00   0.396   9.82   4.00       ATOM   1162   O   ARG   179G   3.307   34.225   8.086   1.00   0.00   −0.396   8.17   −17.40       ATOM   1163   N   LYS   180S   4.311   34.405   10.086   1.00   0.00   −0.650   9.00   −17.40       ATOM   1164   HN   LYS   180S   4.378   34.926   10.971   1.00   0.00   0.440   0.00   0.00       ATOM   1165   CA   LYS   180S   5.155   33.235   9.882   1.00   0.00   0.158   9.40   4.00       ATOM   1166   HA   LYS   180S   5.464   33.216   8.837   1.00   0.00   0.053   0.00   0.00       ATOM   1167   CB   LYS   180S   6.416   33.362   10.750   1.00   0.00   −0.106   12.77   4.00       ATOM   1168   HB1   LYS   180S   7.182   32.632   10.489   1.00   0.00   0.053   0.00   0.00       ATOM   1169   HB2   LYS   180S   6.212   33.218   11.811   1.00   0.00   0.053   0.00   0.00       ATOM   1170   CG   LYS   180S   7.080   34.732   10.629   1.00   0.00   −0.106   12.77   4.00       ATOM   1171   HG1   LYS   180S   6.546   35.524   11.154   1.00   0.00   0.053   0.00   0.00       ATOM   1172   HG2   LYS   180S   7.169   35.085   9.602   1.00   0.00   0.053   0.00   0.00       ATOM   1173   CD   LYS   180S   8.496   34.776   11.185   1.00   0.00   −0.106   12.77   4.00       ATOM   1174   HD1   LYS   180S   8.950   35.761   11.087   1.00   0.00   0.053   0.00   0.00       ATOM   1175   HD2   LYS   180S   9.163   34.078   10.679   1.00   0.00   0.053   0.00   0.00       ATOM   1176   CE   LYS   180S   8.550   34.426   12.655   1.00   0.00   0.099   12.77   4.00       ATOM   1177   HE1   LYS   180S   7.859   35.056   13.216   1.00   0.00   0.053   0.00   0.00       ATOM   1178   HE2   LYS   180S   9.558   34.579   13.040   1.00   0.00   0.053   0.00   0.00       ATOM   1179   NZ   LYS   180S   8.171   33.002   12.856   1.00   0.00   −0.045   13.25   −39.20       ATOM   1180   HZ1   LYS   180S   8.210   32.773   13.859   1.00   0.00   0.280   0.00   0.00       ATOM   1181   HZ2   LYS   180S   7.214   32.848   12.507   1.00   0.00   0.280   0.00   0.00       ATOM   1182   HZ3   LYS   180S   8.825   32.396   12.340   1.00   0.00   0.280   0.00   0.00       ATOM   1183   C   LYS   180S   4.477   31.896   10.185   1.00   0.00   0.396   9.82   4.00       ATOM   1184   O   LYS   180S   5.102   30.850   10.068   1.00   0.00   −0.396   8.17   −17.40       ATOM   1185   N   PHE   181   3.197   31.904   10.529   1.00   0.00   −0.650   9.00   −17.40       ATOM   1186   HN   PHE   181   2.662   32.784   10.536   1.00   0.00   0.440   0.00   0.00       ATOM   1187   CA   PHE   181   2.558   30.649   10.896   1.00   0.00   0.158   9.40   4.00       ATOM   1188   HA   PHE   181   3.295   29.855   10.772   1.00   0.00   0.053   0.00   0.00       ATOM   1189   CB   PHE   181   2.205   30.680   12.387   1.00   0.00   −0.106   12.77   4.00       ATOM   1190   HB1   PHE   181   1.815   29.734   12.763   1.00   0.00   0.053   0.00   0.00       ATOM   1191   HB2   PHE   181   1.445   31.419   12.640   1.00   0.00   0.053   0.00   0.00       ATOM   1192   CG   PHE   181   3.377   31.003   13.279   1.00   0.00   0.000   7.26   0.60       ATOM   1193   CD1   PHE   181   3.570   32.292   13.762   1.00   0.00   −0.127   10.80   0.60       ATOM   1194   HD1   PHE   181   2.846   33.070   13.520   1.00   0.00   0.127   0.00   0.00       ATOM   1195   CD2   PHE   181   4.313   30.023   13.603   1.00   0.00   −0.127   10.80   0.60       ATOM   1196   HD2   PHE   181   4.176   29.005   13.235   1.00   0.00   0.127   0.00   0.00       ATOM   1197   CE1   PHE   181   4.675   32.602   14.550   1.00   0.00   −0.127   10.80   0.60       ATOM   1198   HE1   PHE   181   4.811   33.617   14.920   1.00   0.00   0.127   0.00   0.00       ATOM   1199   CE2   PHE   181   5.422   30.327   14.391   1.00   0.00   −0.127   10.80   0.60       ATOM   1200   HE2   PHE   181   6.147   29.551   14.636   1.00   0.00   0.127   0.00   0.00       ATOM   1201   CZ   PHE   181   5.600   31.622   14.863   1.00   0.00   −0.127   10.80   0.60       ATOM   1202   HZ   PHE   181   6.466   31.864   15.478   1.00   0.00   0.127   0.00   0.00       ATOM   1203   C   PHE   181   1.334   30.235   10.096   1.00   0.00   0.396   9.82   4.00       ATOM   1204   O   PHE   181   0.460   29.562   10.625   1.00   0.00   −0.396   8.17   −17.40       ATOM   1205   N   GLN   182   1.264   30.615   8.822   1.00   0.00   −0.650   9.00   −17.40       ATOM   1206   HN   GLN   182   2.021   31.169   8.399   1.00   0.00   0.440   0.00   0.00       ATOM   1207   CA   GLN   182   0.104   30.235   8.040   1.00   0.00   0.158   9.40   4.00       ATOM   1208   HA   GLN   182   −0.821   30.603   8.483   1.00   0.00   0.053   0.00   0.00       ATOM   1209   CB   GLN   182   0.146   30.857   6.644   1.00   0.00   −0.106   12.77   4.00       ATOM   1210   HB1   GLN   182   0.969   30.447   6.058   1.00   0.00   0.053   0.00   0.00       ATOM   1211   HB2   GLN   182   0.280   31.937   6.701   1.00   0.00   0.053   0.00   0.00       ATOM   1212   CG   GLN   182   −1.142   30.587   5.890   1.00   0.00   −0.106   12.77   4.00       ATOM   1213   HG1   GLN   182   −2.034   30.729   6.499   1.00   0.00   0.053   0.00   0.00       ATOM   1214   HG2   GLN   182   −1.210   29.568   5.507   1.00   0.00   0.053   0.00   0.00       ATOM   1215   CD   GLN   182   −1.326   31.478   4.695   1.00   0.00   0.396   9.82   4.00       ATOM   1216   OE1   GLN   182   −2.264   31.298   3.924   1.00   0.00   −0.396   8.17   −17.40       ATOM   1217   NE2   GLN   182   −0.437   32.452   4.530   1.00   0.00   −0.879   13.25   −17.40       ATOM   1218   HE2   GLN   182   0.334   32.564   5.203   1.00   0.00   0.440   0.00   0.00       ATOM   1219   HE2   GLN   182   −0.519   33.094   3.728   1.00   0.00   0.440   0.00   0.00       ATOM   1220   C   GLN   182   −0.029   28.718   7.922   1.00   0.00   0.396   9.82   4.00       ATOM   1221   O   GLN   182   −1.139   28.206   7.789   1.00   0.00   −0.396   8.17   −17.40       ATOM   1222   N   GLY   183   1.094   27.998   7.955   1.00   0.00   −0.650   9.00   −17.40       ATOM   1223   HN   GLY   183   2.006   28.466   8.045   1.00   0.00   0.440   0.00   0.00       ATOM   1224   CA   GLY   183   1.022   26.551   7.863   1.00   0.00   0.105   9.40   4.00       ATOM   1225   HA1   GLY   183   2.007   26.099   7.978   1.00   0.00   0.053   0.00   0.00       ATOM   1226   HA2   GLY   183   0.624   26.237   6.898   1.00   0.00   0.053   0.00   0.00       ATOM   1227   C   GLY   183   0.120   25.976   8.945   1.00   0.00   0.396   9.82   4.00       ATOM   1228   O   GLY   183   −0.668   25.063   8.687   1.00   0.00   −0.396   8.17   −17.40       ATOM   1229   N   TYR   184   0.231   26.505   10.165   1.00   0.00   −0.650   9.00   −17.40       ATOM   1230   HN   TYR   184   0.909   27.262   10.329   1.00   0.00   0.440   0.00   0.00       ATOM   1231   CA   TYR   184   −0.599   26.023   11.276   1.00   0.00   0.158   9.40   4.00       ATOM   1232   HA   TYR   184   −0.501   24.950   11.442   1.00   0.00   0.053   0.00   0.00       ATOM   1233   CB   TYR   184   −0.156   26.659   12.593   1.00   0.00   −0.106   12.77   4.00       ATOM   1234   HB1   TYR   184   −0.796   26.364   13.424   1.00   0.00   0.053   0.00   0.00       ATOM   1235   HB2   TYR   184   −0.177   27.747   12.548   1.00   0.00   0.053   0.00   0.00       ATOM   1236   CG   TYR   184   1.251   26.265   12.965   1.00   0.00   0.000   7.26   0.60       ATOM   1237   CD1   TYR   184   2.330   27.088   12.651   1.00   0.00   −0.127   10.80   0.60       ATOM   1238   HD1   TYR   184   2.145   28.054   12.181   1.00   0.00   0.127   0.00   0.00       ATOM   1239   CE1   TYR   184   3.638   26.703   12.924   1.00   0.00   −0.127   10.80   0.60       ATOM   1240   HE1   TYR   184   4.468   27.364   12.675   1.00   0.00   0.127   0.00   0.00       ATOM   1241   CD2   TYR   184   1.510   25.040   13.566   1.00   0.00   −0.127   10.80   0.60       ATOM   1242   HD2   TYR   184   0.679   24.385   13.828   1.00   0.00   0.127   0.00   0.00       ATOM   1243   CE2   TYR   184   2.823   24.632   13.841   1.00   0.00   −0.127   10.80   0.60       ATOM   1244   HE2   TYR   184   3.012   23.664   14.306   1.00   0.00   0.127   0.00   0.00       ATOM   1245   CZ   TYR   184   3.879   25.471   13.516   1.00   0.00   0.026   7.26   0.60       ATOM   1246   OH   TYR   184   5.174   25.084   13.777   1.00   0.00   −0.451   10.94   −17.40       ATOM   1247   HH   TYR   184   5.224   24.663   14.715   1.00   0.00   0.424   0.00   0.00       ATOM   1248   C   TYR   184   −2.093   26.280   11.056   1.00   0.00   0.396   9.82   4.00       ATOM   1249   O   TYR   184   −2.936   25.521   11.555   1.00   0.00   −0.396   8.17   −17.40       ATOM   1250   N   TYR   185   −2.419   27.352   10.330   1.00   0.00   −0.650   9.00   −17.40       ATOM   1251   HN   TYR   185   −1.673   27.957   9.958   1.00   0.00   0.440   0.00   0.00       ATOM   1252   CA   TYR   185   −3.812   27.679   10.055   1.00   0.00   0.158   9.40   4.00       ATOM   1253   HA   TYR   185   −4.342   27.653   11.007   1.00   0.00   0.053   0.00   0.00       ATOM   1254   CB   TYR   185   −3.942   29.069   9.406   1.00   0.00   −0.106   12.77   4.00       ATOM   1255   HB1   TYR   185   −4.892   29.105   8.874   1.00   0.00   0.053   0.00   0.00       ATOM   1256   HB2   TYR   185   −3.107   29.199   8.717   1.00   0.00   0.053   0.00   0.00       ATOM   1257   CG   TYR   185   −3.919   30.246   10.375   1.00   0.00   0.000   7.26   0.60       ATOM   1258   CD1   TYR   185   −2.776   30.545   11.133   1.00   0.00   −0.127   10.80   0.60       ATOM   1259   HD1   TYR   185   −1.891   29.914   11.043   1.00   0.00   0.127   0.00   0.00       ATOM   1260   CE1   TYR   185   −2.755   31.638   12.000   1.00   0.00   −0.127   10.80   0.60       ATOM   1261   HE1   TYR   185   −1.860   31.859   12.581   1.00   0.00   0.127   0.00   0.00       ATOM   1262   CD2   TYR   185   −5.040   31.072   10.516   1.00   0.00   −0.127   10.80   0.60       ATOM   1263   HD2   TYR   185   −5.940   30.855   9.941   1.00   0.00   0.127   0.00   0.00       ATOM   1264   CE2   TYR   185   −5.025   32.167   11.378   1.00   0.00   −0.127   10.80   0.60       ATOM   1265   HE2   TYR   185   −5.904   32.803   11.471   1.00   0.00   0.127   0.00   0.00       ATOM   1266   CZ   TYR   185   −3.881   32.441   12.117   1.00   0.00   0.026   7.26   0.60       ATOM   1267   OH   TYR   185   −3.887   33.503   12.996   1.00   0.00   −0.451   10.94   −17.40       ATOM   1268   HH   TYR   185   −3.140   34.165   12.740   1.00   0.00   0.424   0.00   0.00       ATOM   1269   C   TYR   185   −4.340   26.623   9.086   1.00   0.00   0.396   9.82   4.00       ATOM   1270   O   TYR   185   −5.488   26.166   9.196   1.00   0.00   −0.396   8.17   −17.40       ATOM   1271   N   LYS   186S   −3.495   26.242   8.129   1.00   0.00   −0.650   9.00   −17.40       ATOM   1272   HN   LYS   186S   −2.554   26.660   8.089   1.00   0.00   0.440   0.00   0.00       ATOM   1273   CA   LYS   186S   −3.875   25.248   7.141   1.00   0.00   0.158   9.40   4.00       ATOM   1274   HA   LYS   186S   −4.802   25.533   6.644   1.00   0.00   0.053   0.00   0.00       ATOM   1275   CB   LYS   186S   −2.814   25.197   6.026   1.00   0.00   −0.106   12.77   4.00       ATOM   1276   HB1   LYS   186S   −3.021   24.388   5.324   1.00   0.00   0.053   0.00   0.00       ATOM   1277   HB2   LYS   186S   −1.818   25.032   6.439   1.00   0.00   0.053   0.00   0.00       ATOM   1278   CG   LYS   186S   −2.783   26.514   5.232   1.00   0.00   −0.106   12.77   4.00       ATOM   1279   HG1   LYS   186S   −2.438   27.306   5.895   1.00   0.00   0.053   0.00   0.00       ATOM   1280   HG2   LYS   186S   −3.791   26.724   4.876   1.00   0.00   0.053   0.00   0.00       ATOM   1281   CD   LYS   186S   −1.865   26.488   4.028   1.00   0.00   −0.106   12.77   4.00       ATOM   1282   HD1   LYS   186S   −2.089   25.613   3.417   1.00   0.00   0.053   0.00   0.00       ATOM   1283   HD2   LYS   186S   −0.828   26.439   4.361   1.00   0.00   0.053   0.00   0.00       ATOM   1284   CE   LYS   186S   −2.074   27.757   3.197   1.00   0.00   0.099   12.77   4.00       ATOM   1285   HE1   LYS   186S   −1.892   28.672   3.759   1.00   0.00   0.053   0.00   0.00       ATOM   1286   HE2   LYS   186S   −3.086   27.851   2.805   1.00   0.00   0.053   0.00   0.00       ATOM   1287   NZ   LYS   186S   −1.181   27.834   2.012   1.00   0.00   −0.045   13.25   −39.20       ATOM   1288   HZ1   LYS   186S   −1.368   28.705   1.496   1.00   0.00   0.280   0.00   0.00       ATOM   1289   HZ2   LYS   186S   −0.198   27.822   2.320   1.00   0.00   0.280   0.00   0.00       ATOM   1290   HZ3   LYS   186S   −1.356   27.026   1.396   1.00   0.00   0.280   0.00   0.00       ATOM   1291   C   LYS   186S   −4.085   23.889   7.798   1.00   0.00   0.396   9.82   4.00       ATOM   1292   O   LYS   186S   −5.029   23.162   7.441   1.00   0.00   −0.396   8.17   −17.40       ATOM   1293   N   ILE   187   −3.246   23.555   8.788   1.00   0.00   −0.650   9.00   −17.40       ATOM   1294   HN   ILE   187   −2.494   24.204   9.061   1.00   0.00   0.440   0.00   0.00       ATOM   1295   CA   ILE   187   −3.389   22.275   9.484   1.00   0.00   0.158   9.40   4.00       ATOM   1296   HA   ILE   187   −3.351   21.458   8.762   1.00   0.00   0.053   0.00   0.00       ATOM   1297   CB   ILE   187   −2.242   22.027   10.521   1.00   0.00   −0.053   9.40   4.00       ATOM   1298   HB   ILE   187   −2.157   22.882   11.191   1.00   0.00   0.053   0.00   0.00       ATOM   1299   CG2   ILE   187   −2.546   20.781   11.341   1.00   0.00   −0.159   16.15   4.00       ATOM   1300   HG2   ILE   187   −1.744   20.614   12.060   1.00   0.00   0.053   0.00   0.00       ATOM   1301   HG2   ILE   187   −3.488   20.916   11.872   1.00   0.00   0.053   0.00   0.00       ATOM   1302   HG2   ILE   187   −2.623   19.919   10.678   1.00   0.00   0.053   0.00   0.00       ATOM   1303   CG1   ILE   187   −0.900   21.861   9.797   1.00   0.00   −0.106   12.77   4.00       ATOM   1304   HG1   ILE   187   −0.750   22.728   9.154   1.00   0.00   0.053   0.00   0.00       ATOM   1305   HG1   ILE   187   −0.943   20.946   9.205   1.00   0.00   0.053   0.00   0.00       ATOM   1306   CD1   ILE   187   0.315   21.756   10.720   1.00   0.00   −0.159   16.15   4.00       ATOM   1307   HD1   ILE   187   1.218   21.641   10.121   1.00   0.00   0.053   0.00   0.00       ATOM   1308   HD1   ILE   187   0.392   22.660   11.323   1.00   0.00   0.053   0.00   0.00       ATOM   1309   HD1   ILE   187   0.201   20.891   11.374   1.00   0.00   0.053   0.00   0.00       ATOM   1310   C   ILE   187   −4.729   22.236   10.221   1.00   0.00   0.396   9.82   4.00       ATOM   1311   O   ILE   187   −5.483   21.258   10.116   1.00   0.00   −0.396   8.17   −17.40       ATOM   1312   N   ALA   188   −5.047   23.298   10.958   1.00   0.00   −0.650   9.00   −17.40       ATOM   1313   HN   ALA   188   −4.408   24.104   11.010   1.00   0.00   0.440   0.00   0.00       ATOM   1314   CA   ALA   188   −6.308   23.309   11.690   1.00   0.00   0.158   9.40   4.00       ATOM   1315   HA   ALA   188   −6.362   22.478   12.394   1.00   0.00   0.053   0.00   0.00       ATOM   1316   CB   ALA   188   −6.406   24.571   12.531   1.00   0.00   −0.159   16.15   4.00       ATOM   1317   HB1   ALA   188   −7.350   24.573   13.075   1.00   0.00   0.053   0.00   0.00       ATOM   1318   HB2   ALA   188   −5.578   24.601   13.240   1.00   0.00   0.053   0.00   0.00       ATOM   1319   HB3   ALA   188   −6.359   25.445   11.882   1.00   0.00   0.053   0.00   0.00       ATOM   1320   C   ALA   188   −7.498   23.192   10.742   1.00   0.00   0.396   9.82   4.00       ATOM   1321   O   ALA   188   −8.394   22.359   10.950   1.00   0.00   −0.396   8.17   −17.40       ATOM   1322   N   ARG   189G   −7.511   24.015   9.691   1.00   0.00   −0.650   9.00   −17.40       ATOM   1323   HN   ARG   189G   −6.749   24.697   9.569   1.00   0.00   0.440   0.00   0.00       ATOM   1324   CA   ARG   189G   −8.596   23.959   8.709   1.00   0.00   0.158   9.40   4.00       ATOM   1325   HA   ARG   189G   −9.537   24.250   9.173   1.00   0.00   0.053   0.00   0.00       ATOM   1326   CB   ARG   189G   −8.351   24.916   7.534   1.00   0.00   −0.106   12.77   4.00       ATOM   1327   HB1   ARG   189G   −7.335   24.844   7.144   1.00   0.00   0.053   0.00   0.00       ATOM   1328   HB2   ARG   189G   −8.501   25.959   7.809   1.00   0.00   0.053   0.00   0.00       ATOM   1329   CG   ARG   189G   −9.290   24.641   6.348   1.00   0.00   −0.106   12.77   4.00       ATOM   1330   HG1   ARG   189G   −10.334   24.653   6.658   1.00   0.00   0.053   0.00   0.00       ATOM   1331   HG2   ARG   189G   −9.091   23.666   5.902   1.00   0.00   0.053   0.00   0.00       ATOM   1332   CD   ARG   189G   −9.123   25.693   5.250   1.00   0.00   0.374   12.77   4.00       ATOM   1333   HD1   ARG   189G   −9.155   26.705   5.653   1.00   0.00   0.053   0.00   0.00       ATOM   1334   HD2   ARG   189G   −9.910   25.620   4.499   1.00   0.00   0.053   0.00   0.00       ATOM   1335   NE   ARG   189G   −7.848   25.548   4.553   1.00   0.00   −0.819   9.00   −24.67       ATOM   1336   HE   ARG   189G   −7.272   24.719   4.762   1.00   0.00   0.407   0.00   0.00       ATOM   1337   CZ   ARG   189G   −7.388   26.421   3.666   1.00   0.00   0.796   6.95   4.00       ATOM   1338   NH1   ARG   189G   −8.107   27.500   3.377   1.00   0.00   −0.746   9.00   −24.67       ATOM   1339   HH1   ARG   189G   −7.757   28.182   2.689   1.00   0.00   0.407   0.00   0.00       ATOM   1340   HH1   ARG   189G   −9.014   27.653   3.840   1.00   0.00   0.407   0.00   0.00       ATOM   1341   NH2   ARG   189G   −6.224   26.213   3.068   1.00   0.00   −0.746   9.00   −24.67       ATOM   1342   HH2   ARG   189G   −5.869   26.892   2.380   1.00   0.00   0.407   0.00   0.00       ATOM   1343   HH2   ARG   189G   −5.673   25.371   3.291   1.00   0.00   0.407   0.00   0.00       ATOM   1344   C   ARG   189G   −8.736   22.540   8.161   1.00   0.00   0.396   9.82   4.00       ATOM   1345   O   ARG   189G   −9.855   22.035   8.035   1.00   0.00   −0.396   8.17   −17.40       ATOM   1346   N   HIS   190S   −7.615   21.889   7.830   1.00   0.00   −0.650   9.00   −17.40       ATOM   1347   HN   HIS   190S   −6.700   22.348   7.940   1.00   0.00   0.440   0.00   0.00       ATOM   1348   CA   HIS   190S   −7.690   20.519   7.309   1.00   0.00   0.158   9.40   4.00       ATOM   1349   HA   HIS   190S   −8.325   20.459   6.425   1.00   0.00   0.053   0.00   0.00       ATOM   1350   CB   HIS   190S   −6.326   19.994   6.848   1.00   0.00   −0.106   12.77   4.00       ATOM   1351   HB1   HIS   190S   −5.620   19.848   7.666   1.00   0.00   0.053   0.00   0.00       ATOM   1352   HB2   HIS   190S   −5.821   20.659   6.147   1.00   0.00   0.053   0.00   0.00       ATOM   1353   CG   HIS   190S   −6.404   18.668   6.150   1.00   0.00   −0.050   7.26   0.60       ATOM   1354   CD2   HIS   190S   −7.456   18.007   5.602   1.00   0.00   −0.177   10.80   0.60       ATOM   1355   HD2   HIS   190S   −8.496   18.331   5.607   1.00   0.00   0.127   0.00   0.00       ATOM   1356   ND1   HIS   190S   −5.295   17.887   5.903   1.00   0.00   0.207   9.25   −17.40       ATOM   1357   HD1   HIS   190S   −4.332   18.112   6.193   1.00   0.00   0.393   0.00   0.00       ATOM   1358   CE1   HIS   190S   −5.657   16.804   5.236   1.00   0.00   −0.227   10.80   0.60       ATOM   1359   HE1   HIS   190S   −4.991   16.006   4.905   1.00   0.00   0.127   0.00   0.00       ATOM   1360   NE2   HIS   190S   −6.965   16.853   5.039   1.00   0.00   0.207   9.25   −17.40       ATOM   1361   HE2   HIS   190S   −7.523   16.142   4.544   1.00   0.00   0.393   0.00   0.00       ATOM   1362   C   HIS   190S   −8.264   19.553   8.345   1.00   0.00   0.396   9.82   4.00       ATOM   1363   O   HIS   190S   −9.140   18.744   8.017   1.00   0.00   −0.396   8.17   −17.40       ATOM   1364   N   TYR   191   −7.771   19.609   9.584   1.00   0.00   −0.650   9.00   −17.40       ATOM   1365   HN   TYR   191   −7.011   20.269   9.803   1.00   0.00   0.440   0.00   0.00       ATOM   1366   CA   TYR   191   −8.303   18.736   10.635   1.00   0.00   0.158   9.40   4.00       ATOM   1367   HA   TYR   191   −8.098   17.688   10.411   1.00   0.00   0.053   0.00   0.00       ATOM   1368   CB   TYR   191   −7.663   19.042   11.995   1.00   0.00   −0.106   12.77   4.00       ATOM   1369   HB1   TYR   191   −8.346   18.891   12.830   1.00   0.00   0.053   0.00   0.00       ATOM   1370   HB2   TYR   191   −7.314   20.071   12.079   1.00   0.00   0.053   0.00   0.00       ATOM   1371   CG   TYR   191   −6.469   18.183   12.286   1.00   0.00   0.000   7.26   0.60       ATOM   1372   CD1   TYR   191   −5.311   18.285   11.512   1.00   0.00   −0.127   10.80   0.60       ATOM   1373   HD1   TYR   191   −5.275   19.001   10.691   1.00   0.00   0.127   0.00   0.00       ATOM   1374   CE1   TYR   191   −4.206   17.490   11.771   1.00   0.00   −0.127   10.80   0.60       ATOM   1375   HE1   TYR   191   −3.308   17.578   11.158   1.00   0.00   0.127   0.00   0.00       ATOM   1376   CD2   TYR   191   −6.495   17.261   13.335   1.00   0.00   −0.127   10.80   0.60       ATOM   1377   HD2   TYR   191   −7.392   17.169   13.947   1.00   0.00   0.127   0.00   0.00       ATOM   1378   CE2   TYR   191   −5.396   16.460   13.609   1.00   0.00   −0.127   10.80   0.60       ATOM   1379   HE2   TYR   191   −5.427   15.746   14.432   1.00   0.00   0.127   0.00   0.00       ATOM   1380   CZ   TYR   191   −4.254   16.574   12.825   1.00   0.00   0.026   7.26   0.60       ATOM   1381   OH   TYR   191   −3.164   15.771   13.087   1.00   0.00   −0.451   10.94   −17.40       ATOM   1382   HH   TYR   191   −3.457   14.970   13.665   1.00   0.00   0.424   0.00   0.00       ATOM   1383   C   TYR   191   −9.809   18.902   10.768   1.00   0.00   0.396   9.82   4.00       ATOM   1384   O   TYR   191   −10.550   17.916   10.865   1.00   0.00   −0.396   8.17   −17.40       ATOM   1385   N   ARG   192G   −10.274   20.149   10.767   1.00   0.00   −0.650   9.00   −17.40       ATOM   1386   HN   ARG   192G   −9.627   20.944   10.670   1.00   0.00   0.440   0.00   0.00       ATOM   1387   CA   ARG   192G   −11.705   20.378   10.904   1.00   0.00   0.158   9.40   4.00       ATOM   1388   HA   ARG   192G   −12.066   19.985   11.854   1.00   0.00   0.053   0.00   0.00       ATOM   1389   CB   ARG   192G   −12.019   21.869   10.893   1.00   0.00   −0.106   12.77   4.00       ATOM   1390   HB1   ARG   192G   −11.918   22.316   9.904   1.00   0.00   0.053   0.00   0.00       ATOM   1391   HB2   ARG   192G   −11.365   22.445   11.548   1.00   0.00   0.053   0.00   0.00       ATOM   1392   CG   ARG   192G   −13.433   22.178   11.344   1.00   0.00   −0.106   12.77   4.00       ATOM   1393   HG1   ARG   192G   −13.591   21.897   12.385   1.00   0.00   0.053   0.00   0.00       ATOM   1394   HG2   ARG   192G   −14.170   21.640   10.747   1.00   0.00   0.053   0.00   0.00       ATOM   1395   CD   ARG   192G   −13.746   23.656   11.223   1.00   0.00   0.374   12.77   4.00       ATOM   1396   HD1   ARG   192G   −14.547   23.844   10.509   1.00   0.00   0.053   0.00   0.00       ATOM   1397   HD2   ARG   192G   −12.881   24.228   10.888   1.00   0.00   0.053   0.00   0.00       ATOM   1398   NE   ARG   192G   −14.169   24.231   12.501   1.00   0.00   −0.819   9.00   −24.67       ATOM   1399   HE   ARG   192G   −13.914   23.729   13.364   1.00   0.00   0.407   0.00   0.00       ATOM   1400   CZ   ARG   192G   −14.863   25.362   12.618   1.00   0.00   0.796   6.95   4.00       ATOM   1401   NH1   ARG   192G   −15.220   26.034   11.527   1.00   0.00   −0.746   9.00   −24.67       ATOM   1402   HH1   ARG   192G   −15.756   26.908   11.613   1.00   0.00   0.407   0.00   0.00       ATOM   1403   HH1   ARG   192G   −14.959   25.679   10.595   1.00   0.00   0.407   0.00   0.00       ATOM   1404   NH2   ARG   192G   −15.186   25.829   13.823   1.00   0.00   −0.746   9.00   −24.67       ATOM   1405   HH2   ARG   192G   −15.722   26.703   13.909   1.00   0.00   0.407   0.00   0.00       ATOM   1406   HH2   ARG   192G   −14.899   25.315   14.668   1.00   0.00   0.407   0.00   0.00       ATOM   1407   C   ARG   192G   −12.469   19.687   9.777   1.00   0.00   0.396   9.82   4.00       ATOM   1408   O   ARG   192G   −13.436   18.976   10.018   1.00   0.00   −0.396   8.17   −17.40       ATOM   1409   N   TRP   193   −12.027   19.887   8.541   1.00   0.00   −0.650   9.00   −17.40       ATOM   1410   HN   TRP   193   −11.204   20.485   8.383   1.00   0.00   0.440   0.00   0.00       ATOM   1411   CA   TRP   193   −12.695   19.268   7.411   1.00   0.00   0.158   9.40   4.00       ATOM   1412   HA   TRP   193   −13.758   19.501   7.369   1.00   0.00   0.053   0.00   0.00       ATOM   1413   CB   TRP   193   −12.122   19.792   6.078   1.00   0.00   −0.106   12.77   4.00       ATOM   1414   HB1   TRP   193   −11.075   19.519   5.944   1.00   0.00   0.053   0.00   0.00       ATOM   1415   HB2   TRP   193   −12.172   20.878   6.006   1.00   0.00   0.053   0.00   0.00       ATOM   1416   CG   TRP   193   −12.871   19.242   4.874   1.00   0.00   0.000   7.26   0.60       ATOM   1417   CD2   TRP   193   −12.535   18.074   4.114   1.00   0.00   0.000   6.80   0.60       ATOM   1418   CE2   TRP   193   −13.549   17.898   3.134   1.00   0.00   −0.050   6.80   0.60       ATOM   1419   CD1   TRP   193   −14.043   19.714   4.339   1.00   0.00   −0.177   10.80   0.60       ATOM   1420   HD1   TRP   193   −14.575   20.598   4.690   1.00   0.00   0.127   0.00   0.00       ATOM   1421   NE1   TRP   193   −14.453   18.913   3.295   1.00   0.00   −0.292   9.00   −17.40       ATOM   1422   HE1   TRP   193   −15.301   19.055   2.728   1.00   0.00   0.393   0.00   0.00       ATOM   1423   CE3   TRP   193   −11.479   17.156   4.166   1.00   0.00   −0.127   10.80   0.60       ATOM   1424   HE3   TRP   193   −10.688   17.259   4.909   1.00   0.00   0.127   0.00   0.00       ATOM   1425   CZ2   TRP   193   −13.532   16.841   2.211   1.00   0.00   −0.127   10.80   0.60       ATOM   1426   HZ2   TRP   193   −14.321   16.726   1.468   1.00   0.00   0.127   0.00   0.00       ATOM   1427   CZ3   TRP   193   −11.459   16.101   3.243   1.00   0.00   −0.127   10.80   0.60       ATOM   1428   HZ3   TRP   193   −10.641   15.380   3.269   1.00   0.00   0.127   0.00   0.00       ATOM   1429   CH2   TRP   193   −12.483   15.956   2.278   1.00   0.00   −0.127   10.80   0.60       ATOM   1430   HH2   TRP   193   −12.439   15.125   1.573   1.00   0.00   0.127   0.00   0.00       ATOM   1431   C   TRP   193   −12.600   17.739   7.430   1.00   0.00   0.396   9.82   4.00       ATOM   1432   O   TRP   193   −13.615   17.049   7.230   1.00   0.00   −0.396   8.17   −17.40       ATOM   1433   N   ALA   194   −11.398   17.208   7.681   1.00   0.00   −0.650   9.00   −17.40       ATOM   1434   HN   ALA   194   −10.601   17.832   7.872   1.00   0.00   0.440   0.00   0.00       ATOM   1435   CA   ALA   194   −11.190   15.755   7.690   1.00   0.00   0.158   9.40   4.00       ATOM   1436   HA   ALA   194   −11.494   15.299   6.747   1.00   0.00   0.053   0.00   0.00       ATOM   1437   CB   ALA   194   −9.701   15.422   7.849   1.00   0.00   −0.159   16.15   4.00       ATOM   1438   HB1   ALA   194   −9.568   14.340   7.853   1.00   0.00   0.053   0.00   0.00       ATOM   1439   HB2   ALA   194   −9.141   15.852   7.019   1.00   0.00   0.053   0.00   0.00       ATOM   1440   HB3   ALA   194   −9.333   15.836   8.788   1.00   0.00   0.053   0.00   0.00       ATOM   1441   C   ALA   194   −11.986   15.083   8.790   1.00   0.00   0.396   9.82   4.00       ATOM   1442   O   ALA   194   −12.639   14.068   8.552   1.00   0.00   −0.396   8.17   −17.40       ATOM   1443   N   LEU   195   −11.936   15.638   9.998   1.00   0.00   −0.650   9.00   −17.40       ATOM   1444   HN   LEU   195   −11.369   16.482   10.162   1.00   0.00   0.440   0.00   0.00       ATOM   1445   CA   LEU   195   −12.695   15.034   11.086   1.00   0.00   0.158   9.40   4.00       ATOM   1446   HA   LEU   195   −12.448   13.978   11.203   1.00   0.00   0.053   0.00   0.00       ATOM   1447   CB   LEU   195   −12.295   15.669   12.422   1.00   0.00   −0.106   12.77   4.00       ATOM   1448   HB1   LEU   195   −12.965   15.377   13.230   1.00   0.00   0.053   0.00   0.00       ATOM   1449   HB2   LEU   195   −12.310   16.758   12.378   1.00   0.00   0.053   0.00   0.00       ATOM   1450   CG   LEU   195   −10.874   15.261   12.853   1.00   0.00   −0.053   9.40   4.00       ATOM   1451   HG   LEU   195   −10.173   15.397   12.029   1.00   0.00   0.053   0.00   0.00       ATOM   1452   CD1   LEU   195   −10.420   16.097   14.007   1.00   0.00   −0.159   16.15   4.00       ATOM   1453   HD1   LEU   195   −9.414   15.796   14.300   1.00   0.00   0.053   0.00   0.00       ATOM   1454   HD1   LEU   195   −10.414   17.147   13.715   1.00   0.00   0.053   0.00   0.00       ATOM   1455   HD1   LEU   195   −11.099   15.957   14.847   1.00   0.00   0.053   0.00   0.00       ATOM   1456   CD2   LEU   195   −10.849   13.777   13.218   1.00   0.00   −0.159   16.15   4.00       ATOM   1457   HD2   LEU   195   −9.841   13.494   13.522   1.00   0.00   0.053   0.00   0.00       ATOM   1458   HD2   LEU   195   −11.541   13.592   14.039   1.00   0.00   0.053   0.00   0.00       ATOM   1459   HD2   LEU   195   −11.146   13.184   12.353   1.00   0.00   0.053   0.00   0.00       ATOM   1460   C   LEU   195   −14.208   15.131   10.833   1.00   0.00   0.396   9.82   4.00       ATOM   1461   O   LEU   195   −14.958   14.225   11.191   1.00   0.00   −0.396   8.17   −17.40       ATOM   1462   N   GLY   196   −14.644   16.219   10.206   1.00   0.00   −0.650   9.00   −17.40       ATOM   1463   HN   GLY   196   −13.975   16.955   9.939   1.00   0.00   0.440   0.00   0.00       ATOM   1464   CA   GLY   196   −16.055   16.381   9.893   1.00   0.00   0.105   9.40   4.00       ATOM   1465   HA1   GLY   196   −16.226   17.375   9.481   1.00   0.00   0.053   0.00   0.00       ATOM   1466   HA2   GLY   196   −16.647   16.259   10.800   1.00   0.00   0.053   0.00   0.00       ATOM   1467   C   GLY   196   −16.475   15.334   8.873   1.00   0.00   0.396   9.82   4.00       ATOM   1468   O   GLY   196   −17.610   14.865   8.884   1.00   0.00   −0.396   8.17   −17.40       ATOM   1469   N   GLN   197   −15.571   14.965   7.972   1.00   0.00   −0.650   9.00   −17.40       ATOM   1470   HN   GLN   197   −14.638   15.403   7.973   1.00   0.00   0.440   0.00   0.00       ATOM   1471   CA   GLN   197   −15.890   13.943   6.981   1.00   0.00   0.158   9.40   4.00       ATOM   1472   HA   GLN   197   −16.796   14.223   6.443   1.00   0.00   0.053   0.00   0.00       ATOM   1473   CB   GLN   197   −14.749   13.812   5.955   1.00   0.00   −0.106   12.77   4.00       ATOM   1474   HB1   GLN   197   −14.887   12.878   5.410   1.00   0.00   0.053   0.00   0.00       ATOM   1475   HB2   GLN   197   −13.803   13.806   6.497   1.00   0.00   0.053   0.00   0.00       ATOM   1476   CG   GLN   197   −14.681   14.942   4.922   1.00   0.00   −0.106   12.77   4.00       ATOM   1477   HG1   GLN   197   −13.827   14.852   4.250   1.00   0.00   0.053   0.00   0.00       ATOM   1478   HG2   GLN   197   −14.598   15.928   5.377   1.00   0.00   0.053   0.00   0.00       ATOM   1479   CD   GLN   197   −15.913   15.000   4.023   1.00   0.00   0.396   9.82   4.00       ATOM   1480   OE1   GLN   197   −16.246   14.024   3.350   1.00   0.00   −0.396   8.17   −17.40       ATOM   1481   NE2   GLN   197   −16.594   16.147   4.011   1.00   0.00   −0.879   13.25   −17.40       ATOM   1482   HE2   GLN   197   −16.279   16.938   4.590   1.00   0.00   0.440   0.00   0.00       ATOM   1483   HE2   GLN   197   −17.434   16.241   3.422   1.00   0.00   0.440   0.00   0.00       ATOM   1484   C   GLN   197   −16.113   12.594   7.683   1.00   0.00   0.396   9.82   4.00       ATOM   1485   O   GLN   197   −17.068   11.870   7.387   1.00   0.00   −0.396   8.17   −17.40       ATOM   1486   N   ILE   198   −15.213   12.269   8.607   1.00   0.00   −0.650   9.00   −17.40       ATOM   1487   HN   ILE   198   −14.443   12.926   8.797   1.00   0.00   0.440   0.00   0.00       ATOM   1488   CA   ILE   198   −15.267   11.022   9.363   1.00   0.00   0.158   9.40   4.00       ATOM   1489   HA   ILE   198   −15.221   10.136   8.729   1.00   0.00   0.053   0.00   0.00       ATOM   1490   CB   ILE   198   −14.068   10.937   10.370   1.00   0.00   −0.053   9.40   4.00       ATOM   1491   HB   ILE   198   −13.945   11.893   10.878   1.00   0.00   0.053   0.00   0.00       ATOM   1492   CG2   ILE   198   −14.338   9.861   11.395   1.00   0.00   −0.159   16.15   4.00       ATOM   1493   HG2   ILE   198   −13.502   9.805   12.092   1.00   0.00   0.053   0.00   0.00       ATOM   1494   HG2   ILE   198   −15.251   10.099   11.940   1.00   0.00   0.053   0.00   0.00       ATOM   1495   HG2   ILE   198   −14.455   8.901   10.892   1.00   0.00   0.053   0.00   0.00       ATOM   1496   CG1   ILE   198   −12.745   10.685   9.639   1.00   0.00   −0.106   12.77   4.00       ATOM   1497   HG1   ILE   198   −11.931   10.806   10.354   1.00   0.00   0.053   0.00   0.00       ATOM   1498   HG1   ILE   198   −12.658   11.410   8.830   1.00   0.00   0.053   0.00   0.00       ATOM   1499   CD1   ILE   198   −12.613   9.297   9.026   1.00   0.00   −0.159   16.15   4.00       ATOM   1500   HD1   ILE   198   −11.646   9.208   8.530   1.00   0.00   0.053   0.00   0.00       ATOM   1501   HD1   ILE   198   −12.688   8.544   9.810   1.00   0.00   0.053   0.00   0.00       ATOM   1502   HD1   ILE   198   −13.409   9.143   8.298   1.00   0.00   0.053   0.00   0.00       ATOM   1503   C   ILE   198   −16.549   10.875   10.187   1.00   0.00   0.396   9.82   4.00       ATOM   1504   O   ILE   198   −17.201   9.817   10.190   1.00   0.00   −0.396   8.17   −17.40       ATOM   1505   N   PHE   199   −16.901   11.936   10.903   1.00   0.00   −0.650   9.00   −17.40       ATOM   1506   HN   PHE   199   −16.348   12.802   10.836   1.00   0.00   0.440   0.00   0.00       ATOM   1507   CA   PHE   199   −18.062   11.886   11.783   1.00   0.00   0.158   9.40   4.00       ATOM   1508   HA   PHE   199   −18.210   10.844   12.066   1.00   0.00   0.053   0.00   0.00       ATOM   1509   CB   PHE   199   −17.737   12.622   13.089   1.00   0.00   −0.106   12.77   4.00       ATOM   1510   HB1   PHE   199   −18.551   12.611   13.813   1.00   0.00   0.053   0.00   0.00       ATOM   1511   HB2   PHE   199   −17.499   13.676   12.951   1.00   0.00   0.053   0.00   0.00       ATOM   1512   CG   PHE   199   −16.550   12.051   13.831   1.00   0.00   0.000   7.26   0.60       ATOM   1513   CD1   PHE   199   −15.377   12.777   13.949   1.00   0.00   −0.127   10.80   0.60       ATOM   1514   HD1   PHE   199   −15.307   13.760   13.485   1.00   0.00   0.127   0.00   0.00       ATOM   1515   CD2   PHE   199   −16.614   10.787   14.426   1.00   0.00   −0.127   10.80   0.60       ATOM   1516   HD2   PHE   199   −17.528   10.199   14.341   1.00   0.00   0.127   0.00   0.00       ATOM   1517   CE1   PHE   199   −14.280   12.272   14.652   1.00   0.00   −0.127   10.80   0.60       ATOM   1518   HE1   PHE   199   −13.368   12.863   14.735   1.00   0.00   0.127   0.00   0.00       ATOM   1519   CE2   PHE   199   −15.514   10.262   15.134   1.00   0.00   −0.127   10.80   0.60       ATOM   1520   HE2   PHE   199   −15.576   9.273   15.589   1.00   0.00   0.127   0.00   0.00       ATOM   1521   CZ   PHE   199   −14.349   11.011   15.248   1.00   0.00   −0.127   10.80   0.60       ATOM   1522   HZ   PHE   199   −13.495   10.616   15.799   1.00   0.00   0.127   0.00   0.00       ATOM   1523   C   PHE   199   −19.399   12.375   11.236   1.00   0.00   0.396   9.82   4.00       ATOM   1524   O   PHE   199   −20.447   12.015   11.776   1.00   0.00   −0.396   8.17   −17.40       ATOM   1525   N   HIS   200S   −19.381   13.177   10.173   1.00   0.00   −0.650   9.00   −17.40       ATOM   1526   HN   HIS   200S   −18.480   13.443   9.751   1.00   0.00   0.440   0.00   0.00       ATOM   1527   CA   HIS   200S   −20.627   13.683   9.598   1.00   0.00   0.158   9.40   4.00       ATOM   1528   HA   HIS   200S   −21.476   13.558   10.269   1.00   0.00   0.053   0.00   0.00       ATOM   1529   CB   HIS   200S   −20.539   15.186   9.317   1.00   0.00   −0.106   12.77   4.00       ATOM   1530   HB1   HIS   200S   −21.467   15.501   8.840   1.00   0.00   0.053   0.00   0.00       ATOM   1531   HB2   HIS   200S   −19.690   15.363   8.656   1.00   0.00   0.053   0.00   0.00       ATOM   1532   CG   HIS   200S   −20.347   16.023   10.542   1.00   0.00   −0.050   7.26   0.60       ATOM   1533   CD2   HIS   200S   −19.545   17.089   10.775   1.00   0.00   −0.177   10.80   0.60       ATOM   1534   HD2   HIS   200S   −18.861   17.552   10.064   1.00   0.00   0.127   0.00   0.00       ATOM   1535   ND1   HIS   200S   −21.034   15.792   11.718   1.00   0.00   0.207   9.25   −17.40       ATOM   1536   HD1   HIS   200S   −21.728   15.046   11.865   1.00   0.00   0.393   0.00   0.00       ATOM   1537   CE1   HIS   200S   −20.659   16.679   12.624   1.00   0.00   −0.227   10.80   0.60       ATOM   1538   HE1   HIS   200S   −21.030   16.742   13.646   1.00   0.00   0.127   0.00   0.00       ATOM   1539   NE2   HIS   200S   −19.756   17.477   12.078   1.00   0.00   0.207   9.25   −17.40       ATOM   1540   HE2   HIS   200S   −19.286   18.261   12.552   1.00   0.00   0.393   0.00   0.00       ATOM   1541   C   HIS   200S   −20.998   12.980   8.309   1.00   0.00   0.396   9.82   4.00       ATOM   1542   O   HIS   200S   −22.166   12.703   8.063   1.00   0.00   −0.396   8.17   −17.40       ATOM   1543   N   ASN   201   −20.008   12.702   7.474   1.00   0.00   −0.650   9.00   −17.40       ATOM   1544   HN   ASN   201   −19.041   12.954   7.724   1.00   0.00   0.440   0.00   0.00       ATOM   1545   CA   ASN   201   −20.277   12.045   6.212   1.00   0.00   0.158   9.40   4.00       ATOM   1546   HA   ASN   201   −21.274   12.290   5.848   1.00   0.00   0.053   0.00   0.00       ATOM   1547   CB   ASN   201   −19.311   12.564   5.156   1.00   0.00   −0.106   12.77   4.00       ATOM   1548   HB1   ASN   201   −19.530   12.150   4.171   1.00   0.00   0.053   0.00   0.00       ATOM   1549   HB2   ASN   201   −18.279   12.303   5.392   1.00   0.00   0.053   0.00   0.00       ATOM   1550   CG   ASN   201   −19.375   14.069   5.033   1.00   0.00   0.396   9.82   4.00       ATOM   1551   OD1   ASN   201   −20.168   14.612   4.256   1.00   0.00   −0.396   8.17   −17.40       ATOM   1552   ND2   ASN   201   −18.563   14.760   5.827   1.00   0.00   −0.879   13.25   −17.40       ATOM   1553   HD2   ASN   201   −17.917   14.265   6.459   1.00   0.00   0.440   0.00   0.00       ATOM   1554   HD2   ASN   201   −18.579   15.789   5.809   1.00   0.00   0.440   0.00   0.00       ATOM   1555   C   ASN   201   −20.192   10.543   6.354   1.00   0.00   0.396   9.82   4.00       ATOM   1556   O   ASN   201   −21.192   9.852   6.124   1.00   0.00   −0.396   8.17   −17.40       ATOM   1557   N   PHE   202   −19.026   10.022   6.739   1.00   0.00   −0.650   9.00   −17.40       ATOM   1558   HN   PHE   202   −18.216   10.634   6.914   1.00   0.00   0.440   0.00   0.00       ATOM   1559   CA   PHE   202   −18.906   8.581   6.910   1.00   0.00   0.158   9.40   4.00       ATOM   1560   HA   PHE   202   −19.282   8.065   6.026   1.00   0.00   0.053   0.00   0.00       ATOM   1561   CB   PHE   202   −17.439   8.151   7.047   1.00   0.00   −0.106   12.77   4.00       ATOM   1562   HB1   PHE   202   −17.315   7.099   7.305   1.00   0.00   0.053   0.00   0.00       ATOM   1563   HB2   PHE   202   −16.894   8.697   7.816   1.00   0.00   0.053   0.00   0.00       ATOM   1564   CG   PHE   202   −16.632   8.343   5.783   1.00   0.00   0.000   7.26   0.60       ATOM   1565   CD1   PHE   202   −15.910   9.511   5.569   1.00   0.00   −0.127   10.80   0.60       ATOM   1566   HD1   PHE   202   −15.916   10.292   6.329   1.00   0.00   0.127   0.00   0.00       ATOM   1567   CD2   PHE   202   −16.609   7.355   4.801   1.00   0.00   −0.127   10.80   0.60       ATOM   1568   HD2   PHE   202   −17.169   6.432   4.952   1.00   0.00   0.127   0.00   0.00       ATOM   1569   CE1   PHE   202   −15.173   9.701   4.390   1.00   0.00   −0.127   10.80   0.60       ATOM   1570   HE1   PHE   202   −14.615   10.624   4.237   1.00   0.00   0.127   0.00   0.00       ATOM   1571   CE2   PHE   202   −15.873   7.534   3.620   1.00   0.00   −0.127   10.80   0.60       ATOM   1572   HE2   PHE   202   −15.862   6.752   2.860   1.00   0.00   0.127   0.00   0.00       ATOM   1573   CZ   PHE   202   −15.156   8.710   3.419   1.00   0.00   −0.127   10.80   0.60       ATOM   1574   HZ   PHE   202   −14.583   8.851   2.502   1.00   0.00   0.127   0.00   0.00       ATOM   1575   C   PHE   202   −19.710   8.127   8.123   1.00   0.00   0.396   9.82   4.00       ATOM   1576   O   PHE   202   −20.163   6.977   8.178   1.00   0.00   −0.396   8.17   −17.40       ATOM   1577   N   ASN   203   −19.874   9.028   9.090   1.00   0.00   −0.650   9.00   −17.40       ATOM   1578   HN   ASN   203   −19.429   9.951   8.984   1.00   0.00   0.440   0.00   0.00       ATOM   1579   CA   ASN   203   −20.661   8.761   10.299   1.00   0.00   0.158   9.40   4.00       ATOM   1580   HA   ASN   203   −20.675   9.668   10.902   1.00   0.00   0.053   0.00   0.00       ATOM   1581   CB   ASN   203   −22.116   8.473   9.888   1.00   0.00   −0.106   12.77   4.00       ATOM   1582   HB1   ASN   203   −22.247   7.482   9.451   1.00   0.00   0.053   0.00   0.00       ATOM   1583   HB2   ASN   203   −22.496   9.175   9.146   1.00   0.00   0.053   0.00   0.00       ATOM   1584   CG   ASN   203   −23.090   8.541   11.057   1.00   0.00   0.396   9.82   4.00       ATOM   1585   OD1   ASN   203   −24.155   7.916   11.018   1.00   0.00   −0.396   8.17   −17.40       ATOM   1586   ND2   ASN   203   −22.743   9.309   12.096   1.00   0.00   −0.879   13.25   −17.40       ATOM   1587   HD2   ASN   203   −21.844   9.812   12.086   1.00   0.00   0.440   0.00   0.00       ATOM   1588   HD2   ASN   203   −23.374   9.396   12.905   1.00   0.00   0.440   0.00   0.00       ATOM   1589   C   ASN   203   −20.117   7.625   11.184   1.00   0.00   0.396   9.82   4.00       ATOM   1590   O   ASN   203   −20.870   6.768   11.660   1.00   0.00   −0.396   8.17   −17.40       ATOM   1591   N   TYR   204   −18.807   7.631   11.406   1.00   0.00   −0.650   9.00   −17.40       ATOM   1592   HN   TYR   204   −18.234   8.370   10.974   1.00   0.00   0.440   0.00   0.00       ATOM   1593   CA   TYR   204   −18.149   6.630   12.238   1.00   0.00   0.158   9.40   4.00       ATOM   1594   HA   TYR   204   −18.629   5.667   12.062   1.00   0.00   0.053   0.00   0.00       ATOM   1595   CB   TYR   204   −16.669   6.523   11.862   1.00   0.00   −0.106   12.77   4.00       ATOM   1596   HB1   TYR   204   −16.159   5.953   12.639   1.00   0.00   0.053   0.00   0.00       ATOM   1597   HB2   TYR   204   −16.259   7.531   11.793   1.00   0.00   0.053   0.00   0.00       ATOM   1598   CG   TYR   204   −16.409   5.832   10.541   1.00   0.00   0.00   07.26   0.60       ATOM   1599   CD1   TYR   204   −15.745   6.487   9.499   1.00   0.00   −0.127   10.80   0.60       ATOM   1600   HD1   TYR   204   −15.440   7.525   9.626   1.00   0.00   0.127   0.00   0.00       ATOM   1601   CE1   TYR   204   −15.465   5.828   8.294   1.00   0.00   −0.127   10.80   0.60       ATOM   1602   HE1   TYR   204   −14.944   6.349   7.491   1.00   0.00   0.127   0.00   0.00       ATOM   1603   CD2   TYR   204   −16.792   4.505   10.344   1.00   0.00   −0.127   10.80   0.60       ATOM   1604   HD2   TYR   204   −17.312   3.974   11.141   1.00   0.00   0.127   0.00   0.00       ATOM   1605   CE2   TYR   204   −16.519   3.843   9.140   1.00   0.00   −0.127   10.80   0.60       ATOM   1606   HE2   TYR   204   −16.830   2.807   9.004   1.00   0.00   0.127   0.00   0.00       ATOM   1607   CZ   TYR   204   −15.857   4.501   8.130   1.00   0.00   0.026   7.26   0.60       ATOM   1608   OH   TYR   204   −15.548   3.809   6.983   1.00   0.00   −0.451   10.94   −17.40       ATOM   1609   HH   TYR   204   −15.959   4.289   6.170   1.00   0.00   0.424   0.00   0.00       ATOM   1610   C   TYR   204   −18.298   7.044   13.696   1.00   0.00   0.396   9.82   4.00       ATOM   1611   O   TYR   204   −18.378   8.233   14.000   1.00   0.00   −0.396   8.17   −17.40       ATOM   1612   N   PRO   205   −18.300   6.068   14.620   1.00   0.00   −0.422   9.00   −17.40       ATOM   1613   CD   PRO   205   −18.114   4.621   14.383   1.00   0.00   0.105   12.77   4.00       ATOM   1614   HD1   PRO   205   −17.200   4.427   13.821   1.00   0.00   0.053   0.00   0.00       ATOM   1615   HD2   PRO   205   −18.945   4.204   13.815   1.00   0.00   0.053   0.00   0.00       ATOM   1616   CA   PRO   205   −18.451   6.338   16.049   1.00   0.00   0.158   9.40   4.00       ATOM   1617   HA   PRO   205   −19.201   7.118   16.171   1.00   0.00   0.053   0.00   0.00       ATOM   1618   CB   PRO   205   −18.920   5.000   16.583   1.00   0.00   −0.106   12.77   4.00       ATOM   1619   HB1   PRO   205   −19.981   4.841   16.390   1.00   0.00   0.053   0.00   0.00       ATOM   1620   HB2   PRO   205   −18.770   4.924   17.660   1.00   0.00   0.053   0.00   0.00       ATOM   1621   CG   PRO   205   −18.046   4.053   15.811   1.00   0.00   −0.106   12.77   4.00       ATOM   1622   HG1   PRO   205   −18.426   3.032   15.864   1.00   0.00   0.053   0.00   0.00       ATOM   1623   HG2   PRO   205   −17.028   4.047   16.201   1.00   0.00   0.053   0.00   0.00       ATOM   1624   C   PRO   205   −17.179   6.810   16.739   1.00   0.00   0.396   9.82   4.00       ATOM   1625   O   PRO   205   −17.216   7.255   17.886   1.00   0.00   −0.396   8.17   −17.40       ATOM   1626   N   ALA   206   −16.059   6.705   16.029   1.00   0.00   −0.650   9.00   −17.40       ATOM   1627   HN   ALA   206   −16.110   6.340   15.067   1.00   0.00   0.440   0.00   0.00       ATOM   1628   CA   ALA   206   −14.762   7.090   16.569   1.00   0.00   0.158   9.40   4.00       ATOM   1629   HA   ALA   206   −14.844   8.098   16.974   1.00   0.00   0.053   0.00   0.00       ATOM   1630   CB   ALA   206   −14.365   6.119   17.681   1.00   0.00   −0.159   16.15   4.00       ATOM   1631   HB1   ALA   206   −13.394   6.406   18.085   1.00   0.00   0.053   0.00   0.00       ATOM   1632   HB2   ALA   206   −15.112   6.149   18.474   1.00   0.00   0.053   0.00   0.00       ATOM   1633   HB3   ALA   206   −14.304   5.108   17.277   1.00   0.00   0.053   0.00   0.00       ATOM   1634   C   ALA   206   −13.739   7.050   15.438   1.00   0.00   0.396   9.82   4.00       ATOM   1635   O   ALA   206   −14.068   6.651   14.311   1.00   0.00   −0.396   8.17   −17.40       ATOM   1636   N   ALA   207   −12.509   7.480   15.722   1.00   0.00   −0.650   9.00   −17.40       ATOM   1637   HN   ALA   207   −12.304   7.833   16.667   1.00   0.00   0.440   0.00   0.00       ATOM   1638   CA   ALA   207   −11.442   7.461   14.718   1.00   0.00   0.158   9.40   4.00       ATOM   1639   HA   ALA   207   −11.420   6.542   14.132   1.00   0.00   0.053   0.00   0.00       ATOM   1640   CB   ALA   207   −11.669   8.581   13.708   1.00   0.00   −0.159   16.15   4.00       ATOM   1641   HB1   ALA   207   −10.874   8.565   12.962   1.00   0.00   0.053   0.00   0.00       ATOM   1642   HB2   ALA   207   −12.631   8.437   13.216   1.00   0.00   0.053   0.00   0.00       ATOM   1643   HB3   ALA   207   −11.664   9.541   14.223   1.00   0.00   0.053   0.00   0.00       ATOM   1644   C   ALA   207   −10.042   7.593   15.324   1.00   0.00   0.396   9.82   4.00       ATOM   1645   O   ALA   207   −9.849   8.232   16.369   1.00   0.00   −0.396   8.17   −17.40       ATOM   1646   N   VAL   208   −9.062   6.973   14.676   1.00   0.00   −0.650   9.00   −17.40       ATOM   1647   HN   VAL   208   −9.283   6.402   13.847   1.00   0.00   0.440   0.00   0.00       ATOM   1648   CA   VAL   208   −7.680   7.087   15.118   1.00   0.00   0.158   9.40   4.00       ATOM   1649   HA   VAL   208   −7.748   7.519   16.116   1.00   0.00   0.053   0.00   0.00       ATOM   1650   CB   VAL   208   −6.951   5.709   15.173   1.00   0.00   −0.053   9.40   4.00       ATOM   1651   HB   VAL   208   −7.041   5.192   14.217   1.00   0.00   0.053   0.00   0.00       ATOM   1652   CG1   VAL   208   −5.449   5.905   15.484   1.00   0.00   −0.159   16.15   4.00       ATOM   1653   HG1   VAL   208   −4.954   4.934   15.519   1.00   0.00   0.053   0.00   0.00       ATOM   1654   HG1   VAL   208   −4.993   6.516   14.705   1.00   0.00   0.053   0.00   0.00       ATOM   1655   HG1   VAL   208   −5.338   6.402   16.447   1.00   0.00   0.053   0.00   0.00       ATOM   1656   CG2   VAL   208   −7.569   4.837   16.278   1.00   0.00   −0.159   16.15   4.00       ATOM   1657   HG2   VAL   208   −7.056   3.875   16.312   1.00   0.00   0.053   0.00   0.00       ATOM   1658   HG2   VAL   208   −7.463   5.339   17.239   1.00   0.00   0.053   0.00   0.00       ATOM   1659   HG2   VAL   208   −8.626   4.677   16.066   1.00   0.00   0.053   0.00   0.00       ATOM   1660   C   VAL   208   −7.023   8.005   14.086   1.00   0.00   0.396   9.82   4.00       ATOM   1661   O   VAL   208   −6.944   7.678   12.895   1.00   0.00   −0.396   8.17   −17.40       ATOM   1662   N   VAL   209   −6.573   9.161   14.561   1.00   0.00   −0.650   9.00   −17.40       ATOM   1663   HN   VAL   209   −6.686   9.355   15.566   1.00   0.00   0.440   0.00   0.00       ATOM   1664   CA   VAL   209   −5.924   10.171   13.726   1.00   0.00   0.158   9.40   4.00       ATOM   1665   HA   VAL   209   −6.351   10.147   12.723   1.00   0.00   0.053   0.00   0.00       ATOM   1666   CB   VAL   209   −6.101   11.597   14.334   1.00   0.00   −0.053   9.40   4.00       ATOM   1667   HB   VAL   209   −5.550   11.668   15.271   1.00   0.00   0.053   0.00   0.00       ATOM   1668   CG1   VAL   209   −5.572   12.638   13.364   1.00   0.00   −0.159   16.15   4.00       ATOM   1669   HG1   VAL   209   −5.697   13.632   13.793   1.00   0.00   0.053   0.00   0.00       ATOM   1670   HG1   VAL   209   −4.514   12.455   13.175   1.00   0.00   0.053   0.00   0.00       ATOM   1671   HG1   VAL   209   −6.123   12.575   12.426   1.00   0.00   0.053   0.00   0.00       ATOM   1672   CG2   VAL   209   −7.567   11.869   14.664   1.00   0.00   −0.159   16.15   4.00       ATOM   1673   HG2   VAL   209   −7.665   12.868   15.086   1.00   0.00   0.053   0.00   0.00       ATOM   1674   HG2   VAL   209   −8.163   11.799   13.754   1.00   0.00   0.053   0.00   0.00       ATOM   1675   HG2   VAL   209   −7.919   11.133   15.387   1.00   0.00   0.053   0.00   0.00       ATOM   1676   C   VAL   209   −4.418   9.882   13.643   1.00   0.00   0.396   9.82   4.00       ATOM   1677   O   VAL   209   −3.726   9.828   14.668   1.00   0.00   −0.396   8.17   −17.40       ATOM   1678   N   VAL   210   −3.918   9.748   12.419   1.00   0.00   −0.650   9.00   −17.40       ATOM   1679   HN   VAL   210   −4.547   9.856   11.611   1.00   0.00   0.440   0.00   0.00       ATOM   1680   CA   VAL   210   −2.504   9.452   12.177   1.00   0.00   0.158   9.40   4.00       ATOM   1681   HA   VAL   210   −1.907   9.566   13.082   1.00   0.00   0.053   0.00   0.00       ATOM   1682   CB   VAL   210   −2.329   8.005   11.668   1.00   0.00   −0.053   9.40   4.00       ATOM   1683   HB   VAL   210   −2.855   7.884   10.721   1.00   0.00   0.053   0.00   0.00       ATOM   1684   CG1   VAL   210   −0.851   7.712   11.464   1.00   0.00   −0.159   16.15   4.00       ATOM   1685   HG1   VAL   210   −0.728   6.690   11.104   1.00   0.00   0.053   0.00   0.00       ATOM   1686   HG1   VAL   210   −0.440   8.406   10.730   1.00   0.00   0.053   0.00   0.00       ATOM   1687   HG1   VAL   210   −0.322   7.829   12.410   1.00   0.00   0.053   0.00   0.00       ATOM   1688   CG2   VAL   210   −2.961   7.015   12.663   1.00   0.00   −0.159   16.15   4.00       ATOM   1689   HG2   VAL   210   −2.832   5.997   12.295   1.00   0.00   0.053   0.00   0.00       ATOM   1690   HG2   VAL   210   −2.474   7.114   13.633   1.00   0.00   0.053   0.00   0.00       ATOM   1691   HG2   VAL   210   −4.024   7.231   12.766   1.00   0.00   0.053   0.00   0.00       ATOM   1692   C   VAL   210   −1.905   10.379   11.124   1.00   0.00   0.396   9.82   4.00       ATOM   1693   O   VAL   210   −2.327   10.357   9.971   1.00   0.00   −0.396   8.17   −17.40       ATOM   1694   N   GLU   211   −0.925   11.191   11.505   1.00   0.00   −0.650   9.00   −17.40       ATOM   1695   HN   GLU   211   −0.595   11.193   12.481   1.00   0.00   0.440   0.00   0.00       ATOM   1696   CA   GLU   211   −0.326   12.076   10.520   1.00   0.00   0.158   9.40   4.00       ATOM   1697   HA   GLU   211   −1.107   12.559   9.933   1.00   0.00   0.053   0.00   0.00       ATOM   1698   CB   GLU   211   0.404   13.225   11.220   1.00   0.00   −0.106   12.77   4.00       ATOM   1699   HB1   GLU   211   0.929   13.831   10.482   1.00   0.00   0.053   0.00   0.00       ATOM   1700   HB2   GLU   211   1.124   12.824   11.932   1.00   0.00   0.053   0.00   0.00       ATOM   1701   CG   GLU   211   −0.605   14.102   11.965   1.00   0.00   −0.106   12.77   4.00       ATOM   1702   HG1   GLU   211   −1.101   13.490   12.718   1.00   0.00   0.053   0.00   0.00       ATOM   1703   HG2   GLU   211   −1.328   14.482   11.243   1.00   0.00   0.053   0.00   0.00       ATOM   1704   CD   GLU   211   0.012   15.286   12.667   1.00   0.00   0.399   9.82   4.00       ATOM   1705   OE1   GLU   211   1.175   15.180   13.104   1.00   0.00   −0.396   8.17   −18.95       ATOM   1706   OE2   GLU   211   −0.681   16.324   12.799   1.00   0.00   −0.427   8.17   −18.95       ATOM   1707   HE2   GLU   211   −0.139   17.036   13.309   1.00   0.00   0.424   0.00   0.00       ATOM   1708   C   GLU   211   0.583   11.270   9.579   1.00   0.00   0.396   9.82   4.00       ATOM   1709   O   GLU   211   1.101   10.209   9.955   1.00   0.00   −0.396   8.17   −17.40       ATOM   1710   N   ASP   212P   0.749   11.778   8.360   1.00   0.00   −0.650   9.00   −17.40       ATOM   1711   HN   ASP   212P   0.304   12.681   8.143   1.00   0.00   0.440   0.00   0.00       ATOM   1712   CA   ASP   212P   1.528   11.122   7.312   1.00   0.00   0.158   9.40   4.00       ATOM   1713   HA   ASP   212P   1.043   10.171   7.090   1.00   0.00   0.053   0.00   0.00       ATOM   1714   CB   ASP   212P   1.457   11.959   6.028   1.00   0.00   −0.336   12.77   4.00       ATOM   1715   HB1   ASP   212P   0.430   12.140   5.709   1.00   0.00   0.053   0.00   0.00       ATOM   1716   HB2   ASP   212P   1.960   11.475   5.191   1.00   0.00   0.053   0.00   0.00       ATOM   1717   CG   ASP   212P   2.108   13.326   6.193   1.00   0.00   0.297   9.82   4.00       ATOM   1718   OD1   ASP   212P   1.842   13.976   7.210   1.00   0.00   −0.534   8.17   −18.95       ATOM   1719   OD2   ASP   212P   2.876   13.758   5.318   1.00   0.00   −0.534   8.17   −18.95       ATOM   1720   C   ASP   212P   2.989   10.804   7.615   1.00   0.00   0.396   9.82   4.00       ATOM   1721   O   ASP   212P   3.608   10.009   6.888   1.00   0.00   −0.396   8.17   −17.40       ATOM   1722   N   ASP   213P   3.552   11.406   8.663   1.00   0.00   −0.650   9.00   −17.40       ATOM   1723   HN   ASP   213P   3.000   12.056   9.240   1.00   0.00   0.440   0.00   0.00       ATOM   1724   CA   ASP   213P   4.947   11.144   8.993   1.00   0.00   0.158   9.40   4.00       ATOM   1725   HA   ASP   213P   5.412   10.641   8.145   1.00   0.00   0.053   0.00   0.00       ATOM   1726   CB   ASP   213P   5.727   12.470   9.124   1.00   0.00   −0.336   12.77   4.00       ATOM   1727   HB1   ASP   213P   5.731   13.064   8.210   1.00   0.00   0.053   0.00   0.00       ATOM   1728   HB2   ASP   213P   6.777   12.333   9.379   1.00   0.00   0.053   0.00   0.00       ATOM   1729   CG   ASP   213P   5.173   13.400   10.202   1.00   0.00   0.297   9.82   4.00       ATOM   1730   OD1   ASP   213P   4.080   13.123   10.751   1.00   0.00   −0.534   8.17   −18.95       ATOM   1731   OD2   ASP   213P   5.837   14.431   10.497   1.00   0.00   −0.534   8.17   −18.95       ATOM   1732   C   ASP   213P   5.139   10.253   10.229   1.00   0.00   0.396   9.82   4.00       ATOM   1733   O   ASP   213P   6.180   10.289   10.892   1.00   0.00   −0.396   8.17   −17.40       ATOM   1734   N   LEU   214   4.135   9.433   10.524   1.00   0.00   −0.650   9.00   −17.40       ATOM   1735   HN   LEU   214   3.283   9.441   9.944   1.00   0.00   0.440   0.00   0.00       ATOM   1736   CA   LEU   214   4.225   8.520   11.662   1.00   0.00   0.158   9.40   4.00       ATOM   1737   HA   LEU   214   5.134   8.706   12.233   1.00   0.00   0.053   0.00   0.00       ATOM   1738   CB   LEU   214   3.028   8.678   12.613   1.00   0.00   −0.106   12.77   4.00       ATOM   1739   HB1   LEU   214   3.237   8.080   13.500   1.00   0.00   0.053   0.00   0.00       ATOM   1740   HB2   LEU   214   2.145   8.315   12.086   1.00   0.00   0.053   0.00   0.00       ATOM   1741   CG   LEU   214   2.682   10.085   13.114   1.00   0.00   −0.053   9.40   4.00       ATOM   1742   HG   LEU   214   2.413   10.705   12.258   1.00   0.00   0.053   0.00   0.00       ATOM   1743   CD1   LEU   214   1.500   9.985   14.087   1.00   0.00   −0.159   16.15   4.00       ATOM   1744   HD1   LEU   214   1.243   10.979   14.451   1.00   0.00   0.053   0.00   0.00       ATOM   1745   HD1   LEU   214   0.640   9.554   13.572   1.00   0.00   0.053   0.00   0.00       ATOM   1746   HD1   LEU   214   1.774   9.349   14.929   1.00   0.00   0.053   0.00   0.00       ATOM   1747   CD2   LEU   214   3.899   10.708   13.793   1.00   0.00   −0.159   16.15   4.00       ATOM   1748   HD2   LEU   214   3.646   11.707   14.146   1.00   0.00   0.053   0.00   0.00       ATOM   1749   HD2   LEU   214   4.200   10.089   14.638   1.00   0.00   0.053   0.00   0.00       ATOM   1750   HD2   LEU   214   4.720   10.772   13.079   1.00   0.00   0.053   0.00   0.00       ATOM   1751   C   LEU   214   4.246   7.077   11.190   1.00   0.00   0.396   9.82   4.00       ATOM   1752   O   LEU   214   3.483   6.681   10.289   1.00   0.00   −0.396   8.17   −17.40       ATOM   1753   N   GLU   215   5.125   6.286   11.782   1.00   0.00   −0.650   9.00   −17.40       ATOM   1754   HN   GLU   215   5.787   6.679   12.466   1.00   0.00   0.440   0.00   0.00       ATOM   1755   CA   GLU   215   5.164   4.866   11.475   1.00   0.00   0.158   9.40   4.00       ATOM   1756   HA   GLU   215   4.584   4.763   10.557   1.00   0.00   0.053   0.00   0.00       ATOM   1757   CB   GLU   215   6.592   4.376   11.328   1.00   0.00   −0.106   12.77   4.00       ATOM   1758   HB1   GLU   215   7.178   4.543   12.231   1.00   0.00   0.053   0.00   0.00       ATOM   1759   HB2   GLU   215   7.117   4.879   10.516   1.00   0.00   0.053   0.00   0.00       ATOM   1760   CG   GLU   215   6.658   2.901   11.037   1.00   0.00   −0.106   12.77   4.00       ATOM   1761   HG1   GLU   215   6.021   2.608   10.202   1.00   0.00   0.053   0.00   0.00       ATOM   1762   HG2   GLU   215   6.344   2.290   11.884   1.00   0.00   0.053   0.00   0.00       ATOM   1763   CD   GLU   215   8.060   2.436   10.680   1.00   0.00   0.399   9.82   4.00       ATOM   1764   OE1   GLU   215   8.764   3.177   9.955   1.00   0.00   −0.396   8.17   −18.95       ATOM   1765   OE2   GLU   215   8.441   1.325   11.116   1.00   0.00   −0.427   8.17   −18.95       ATOM   1766   HE2   GLU   215   9.398   1.135   10.785   1.00   0.00   0.424   0.00   0.00       ATOM   1767   C   GLU   215   4.523   4.186   12.686   1.00   0.00   0.396   9.82   4.00       ATOM   1768   O   GLU   215   4.885   4.496   13.824   1.00   0.00   −0.396   8.17   −17.40       ATOM   1769   N   VAL   216   3.578   3.278   12.456   1.00   0.00   −0.650   9.00   −17.40       ATOM   1770   HN   VAL   216   3.308   3.062   11.485   1.00   0.00   0.440   0.00   0.00       ATOM   1771   CA   VAL   216   2.914   2.578   13.561   1.00   0.00   0.158   9.40   4.00       ATOM   1772   HA   VAL   216   2.839   3.179   14.466   1.00   0.00   0.053   0.00   0.00       ATOM   1773   CB   VAL   216   1.447   2.213   13.192   1.00   0.00   −0.053   9.40   4.00       ATOM   1774   HB   VAL   216   0.953   1.719   14.029   1.00   0.00   0.053   0.00   0.00       ATOM   1775   CG1   VAL   216   0.648   3.481   12.836   1.00   0.00   −0.159   16.15   4.00       ATOM   1776   HG1   VAL   216   −0.375   3.206   12.580   1.00   0.00   0.053   0.00   0.00       ATOM   1777   HG1   VAL   216   0.639   4.157   13.690   1.00   0.00   0.053   0.00   0.00       ATOM   1778   HG1   VAL   216   1.113   3.977   11.984   1.00   0.00   0.053   0.00   0.00       ATOM   1779   CG2   VAL   216   1.436   1.234   12.015   1.00   0.00   −0.159   16.15   4.00       ATOM   1780   HG2   VAL   216   0.406   0.981   11.761   1.00   0.00   0.053   0.00   0.00       ATOM   1781   HG2   VAL   216   1.919   1.694   11.153   1.00   0.00   0.053   0.00   0.00       ATOM   1782   HG2   VAL   216   1.974   0.327   12.291   1.00   0.00   0.053   0.00   0.00       ATOM   1783   C   VAL   216   3.637   1.289   13.981   1.00   0.00   0.396   9.82   4.00       ATOM   1784   O   VAL   216   4.296   0.638   13.168   1.00   0.00   −0.396   8.17   −17.40       ATOM   1785   N   ALA   217   3.524   0.933   15.264   1.00   0.00   −0.650   9.00   −17.40       ATOM   1786   HN   ALA   217   2.993   1.543   15.901   1.00   0.00   0.440   0.00   0.00       ATOM   1787   CA   ALA   217   4.125   −0.291   15.801   1.00   0.00   0.158   9.40   4.00       ATOM   1788   HA   ALA   217   5.129   −0.406   15.393   1.00   0.00   0.053   0.00   0.00       ATOM   1789   CB   ALA   217   4.205   −0.193   17.325   1.00   0.00   −0.159   16.15   4.00       ATOM   1790   HB1   ALA   217   4.651   −1.103   17.725   1.00   0.00   0.053   0.00   0.00       ATOM   1791   HB2   ALA   217   4.817   0.664   17.602   1.00   0.00   0.053   0.00   0.00       ATOM   1792   HB3   ALA   217   3.202   −0.070   17.735   1.00   0.00   0.053   0.00   0.00       ATOM   1793   C   ALA   217   3.261   −1.496   15.401   1.00   0.00   0.396   9.82   4.00       ATOM   1794   O   ALA   217   2.107   −1.331   15.024   1.00   0.00   −0.396   8.17   −17.40       ATOM   1795   N   PRO   218   3.800   −2.727   15.515   1.00   0.00   −0.422   9.00   −17.40       ATOM   1796   CD   PRO   218   5.177   −3.030   15.961   1.00   0.00   0.105   12.77   4.00       ATOM   1797   HD1   PRO   218   5.249   −3.019   17.048   1.00   0.00   0.053   0.00   0.00       ATOM   1798   HD2   PRO   218   5.885   −2.297   15.573   1.00   0.00   0.053   0.00   0.00       ATOM   1799   CA   PRO   218   3.080   −3.962   15.163   1.00   0.00   0.158   9.40   4.00       ATOM   1800   HA   PRO   218   2.826   −4.031   14.105   1.00   0.00   0.053   0.00   0.00       ATOM   1801   CB   PRO   218   4.076   −5.071   15.555   1.00   0.00   −0.106   12.77   4.00       ATOM   1802   HB1   PRO   218   3.972   −5.938   14.902   1.00   0.00   0.053   0.00   0.00       ATOM   1803   HB2   PRO   218   3.909   −5.401   16.580   1.00   0.00   0.053   0.00   0.00       ATOM   1804   CG   PRO   218   5.421   −4.406   15.393   1.00   0.00   −0.106   12.77   4.00       ATOM   1805   HG1   PRO   218   5.720   −4.370   14.345   1.00   0.00   0.053   0.00   0.00       ATOM   1806   HG2   PRO   218   6.195   −4.943   15.939   1.00   0.00   0.053   0.00   0.00       ATOM   1807   C   PRO   218   1.753   −4.126   15.903   1.00   0.00   0.396   9.82   4.00       ATOM   1808   O   PRO   218   0.795   −4.708   15.372   1.00   0.00   −0.396   8.17   −17.40       ATOM   1809   N   ASP   219P   1.707   −3.654   17.143   1.00   0.00   −0.650   9.00   −17.40       ATOM   1810   HN   ASP   219P   2.535   −3.195   17.548   1.00   0.00   0.440   0.00   0.00       ATOM   1811   CA   ASP   219P   0.495   −3.781   17.929   1.00   0.00   0.158   9.40   4.00       ATOM   1812   HA   ASP   219P   −0.186   −4.535   17.536   1.00   0.00   0.053   0.00   0.00       ATOM   1813   CB   ASP   219P   0.812   −4.288   19.357   1.00   0.00   −0.336   12.77   4.00       ATOM   1814   HB1   ASP   219P   1.157   −5.321   19.386   1.00   0.00   0.053   0.00   0.00       ATOM   1815   HB2   ASP   219P   −0.044   −4.256   20.031   1.00   0.00   0.053   0.00   0.00       ATOM   1816   CG   ASP   219P   1.901   −3.486   20.061   1.00   0.00   0.297   9.82   4.00       ATOM   1817   OD1   ASP   219P   2.355   −2.441   19.545   1.00   0.00   −0.534   8.17   −18.95       ATOM   1818   OD2   ASP   219P   2.301   −3.916   21.166   1.00   0.00   −0.534   8.17   −18.95       ATOM   1819   C   ASP   219P   −0.307   −2.487   17.993   1.00   0.00   0.396   9.82   4.00       ATOM   1820   O   ASP   219P   −1.042   −2.244   18.941   1.00   0.00   −0.396   8.17   −17.40       ATOM   1821   N   PHE   220   −0.177   −1.671   16.960   1.00   0.00   −0.650   9.00   −17.40       ATOM   1822   HN   PHE   220   −0.450   −1.937   16.188   1.00   0.00   0.440   0.00   0.00       ATOM   1823   CA   PHE   220   −0.896   −0.405   16.881   1.00   0.00   0.158   9.40   4.00       ATOM   1824   HA   PHE   220   −0.632   0.267   17.697   1.00   0.00   0.053   0.00   0.00       ATOM   1825   CB   PHE   220   −0.505   0.308   15.580   1.00   0.00   −0.106   12.77   4.00       ATOM   1826   HB1   PHE   220   −0.671   −0.378   14.750   1.00   0.00   0.053   0.00   0.00       ATOM   1827   HB2   PHE   220   0.547   0.584   15.644   1.00   0.00   0.053   0.00   0.00       ATOM   1828   CG   PHE   220   −1.294   1.566   15.301   1.00   0.00   0.000   7.26   0.60       ATOM   1829   CD1   PHE   220   −0.921   2.787   15.873   1.00   0.00   −0.127   10.80   0.60       ATOM   1830   HD1   PHE   220   −0.062   −2.826   16.543   1.00   0.00   0.127   0.00   0.00       ATOM   1831   CD2   PHE   220   −2.396   1.530   14.448   1.00   0.00   −0.127   10.80   0.60       ATOM   1832   HD2   PHE   220   −2.697   0.584   13.998   1.00   0.00   0.127   0.00   0.00       ATOM   1833   CE1   PHE   220   −1.632   3.955   15.598   1.00   0.00   −0.127   10.80   0.60       ATOM   1834   HE1   PHE   220   −1.326   4.897   16.052   1.00   0.00   0.127   0.00   0.00       ATOM   1835   CE2   PHE   220   −3.119   2.692   14.162   1.00   0.00   −0.127   10.80   0.60       ATOM   1836   HE2   PHE   220   −3.978   2.651   13.492   1.00   0.00   0.127   0.00   0.00       ATOM   1837   CZ   PHE   220   −2.730   3.918   14.745   1.00   0.00   −0.127   10.80   0.60       ATOM   1838   HZ   PHE   220   −3.286   4.829   14.528   1.00   0.00   0.127   0.00   0.00       ATOM   1839   C   PHE   220   −2.413   −0.600   16.942   1.00   0.00   0.396   9.82   4.00       ATOM   1840   O   PHE   220   −3.085   0.021   17.761   1.00   0.00   −0.396   8.17   −17.40       ATOM   1841   N   PHE   221   −2.955   −1.452   16.071   1.00   0.00   −0.650   9.00   −17.40       ATOM   1842   HN   PHE   221   −2.346   −1.952   15.407   1.00   0.00   0.440   0.00   0.00       ATOM   1843   CA   PHE   221   −4.393   −1.688   16.042   1.00   0.00   0.158   9.40   4.00       ATOM   1844   HA   PHE   221   −4.964   −0.760   16.015   1.00   0.00   0.053   0.00   0.00       ATOM   1845   CB   PHE   221   −4.774   −2.465   14.780   1.00   0.00   −0.106   12.77   4.00       ATOM   1846   HB1   PHE   221   −5.860   −2.536   14.736   1.00   0.00   0.053   0.00   0.00       ATOM   1847   HB2   PHE   221   −4.326   −3.457   14.839   1.00   0.00   0.053   0.00   0.00       ATOM   1848   CG   PHE   221   −4.305   −1.827   13.501   1.00   0.00   0.000   7.26   0.60       ATOM   1849   CD1   PHE   221   −3.001   −2.040   13.035   1.00   0.00   −0.127   10.80   0.60       ATOM   1850   HD1   PHE   221   −2.313   −2.653   13.617   1.00   0.00   0.127   0.00   0.00       ATOM   1851   CD2   PHE   221   −5.170   −1.039   12.750   1.00   0.00   −0.127   10.80   0.60       ATOM   1852   HD2   PHE   221   −6.184   −0.863   13.109   1.00   0.00   0.127   0.00   0.00       ATOM   1853   CE1   PHE   221   −2.567   −1.468   11.817   1.00   0.00   −0.127   10.80   0.60       ATOM   1854   HE1   PHE   221   −1.549   −1.638   11.464   1.00   0.00   0.127   0.00   0.00       ATOM   1855   CE2   PHE   221   −4.758   −0.466   11.536   1.00   0.00   −0.127   10.80   0.60       ATOM   1856   HE2   PHE   221   −5.449   0.145   10.956   1.00   0.00   0.127   0.00   0.00       ATOM   1857   CZ   PHE   221   −3.445   −0.686   11.070   1.00   0.00   −0.127   10.80   0.60       ATOM   1858   HZ   PHE   221   −3.118   −0.245   10.128   1.00   0.00   0.127   0.00   0.00       ATOM   1859   C   PHE   221   −4.880   −2.463   17.269   1.00   0.00   0.396   9.82   4.00       ATOM   1860   O   PHE   221   −5.933   −2.160   17.828   1.00   0.00   −0.396   8.17   −17.40       ATOM   1861   N   GLU   222   −4.119   −3.477   17.664   1.00   0.00   −0.650   9.00   −17.40       ATOM   1862   HN   GLU   222   −3.267   −3.696   17.127   1.00   0.00   0.440   0.00   0.00       ATOM   1863   CA   GLU   222   −4.443   −4.290   18.826   1.00   0.00   0.158   9.40   4.00       ATOM   1864   HA   GLU   222   −5.363   −4.823   18.591   1.00   0.00   0.053   0.00   0.00       ATOM   1865   CB   GLU   222   −3.281   −5.276   19.077   1.00   0.00   −0.106   12.77   4.00       ATOM   1866   HB1   GLU   222   −2.363   −4.694   19.165   1.00   0.00   0.053   0.00   0.00       ATOM   1867   HB2   GLU   222   −3.233   −5.958   18.228   1.00   0.00   0.053   0.00   0.00       ATOM   1868   CG   GLU   222   −3.384   −6.123   20.315   1.00   0.00   −0.106   12.77   4.00       ATOM   1869   HG1   GLU   222   −3.658   −5.560   21.207   1.00   0.00   0.053   0.00   0.00       ATOM   1870   HG2   GLU   222   −2.455   −6.630   20.575   1.00   0.00   0.053   0.00   0.00       ATOM   1871   CD   GLU   222   −4.418   −7.224   20.212   1.00   0.00   0.399   9.82   4.00       ATOM   1872   OE1   GLU   222   −4.788   −7.594   19.078   1.00   0.00   −0.396   8.17   −18.95       ATOM   1873   OE2   GLU   222   −4.838   −7.747   21.271   1.00   0.00   −0.427   8.17   −18.95       ATOM   1874   HE2   GLU   222   −5.507   −8.496   21.042   1.00   0.00   0.424   0.00   0.00       ATOM   1875   C   GLU   222   −4.622   −3.332   19.999   1.00   0.00   0.396   9.82   4.00       ATOM   1876   O   GLU   222   −5.595   −3.403   20.743   1.00   0.00   −0.396   8.17   −17.40       ATOM   1877   N   TYR   223   −3.693   −2.394   20.123   1.00   0.00   −0.650   9.00   −17.40       ATOM   1878   HN   TYR   223   −2.926   −2.355   19.436   1.00   0.00   0.440   0.00   0.00       ATOM   1879   CA   TYR   223   −3.725   −1.419   21.201   1.00   0.00   0.158   9.40   4.00       ATOM   1680   HA   TYR   223   −3.626   −1.888   22.179   1.00   0.00   0.053   0.00   0.00       ATOM   1881   CB   TYR   223   −2.538   −0.481   21.034   1.00   0.00   −0.106   12.77   4.00       ATOM   1882   HB1   TYR   223   −2.548   −0.099   20.013   1.00   0.00   0.053   0.00   0.00       ATOM   1883   HB2   TYR   223   −1.627   −1.049   21.225   1.00   0.00   0.053   0.00   0.00       ATOM   1884   CG   TYR   223   −2.528   0.711   21.960   1.00   0.00   0.000   7.26   0.60       ATOM   1885   CD1   TYR   223   −2.537   0.542   23.339   1.00   0.00   −0.127   10.80   0.60       ATOM   1886   HD1   TYR   223   −2.627   −0.460   23.757   1.00   0.00   0.127   0.00   0.00       ATOM   1887   CE1   TYR   223   −2.431   1.648   24.203   1.00   0.00   −0.127   10.80   0.60       ATOM   1888   HE1   TYR   223   −2.436   1.501   25.283   1.00   0.00   0.127   0.00   0.00       ATOM   1889   CD2   TYR   223   −2.427   2.010   21.451   1.00   0.00   −0.127   10.80   0.60       ATOM   1890   HD2   TYR   223   −2.428   2.162   20.371   1.00   0.00   0.127   0.00   0.00       ATOM   1891   CE2   TYR   223   −2.324   3.122   22.303   1.00   0.00   −0.127   10.80   0.60       ATOM   1892   HE2   TYR   223   −2.248   4.128   21.890   1.00   0.00   0.127   0.00   0.00       ATOM   1893   CZ   TYR   223   −2.320   2.924   23.673   1.00   0.00   0.026   7.26   0.60       ATOM   1894   OH   TYR   223   −2.161   3.986   24.528   1.00   0.00   −0.451   10.94   −17.40       ATOM   1895   HH   TYR   223   −1.370   4.565   24.213   1.00   0.00   0.424   0.00   0.00       ATOM   1896   C   TYR   223   −5.038   −0.626   21.220   1.00   0.00   0.396   9.82   4.00       ATOM   1897   O   TYR   223   −5.712   −0.518   22.255   1.00   0.00   −0.396   8.17   −17.40       ATOM   1898   N   PHE   224   −5.414   −0.087   20.069   1.00   0.00   −0.650   9.00   −17.40       ATOM   1899   HN   PHE   224   −4.837   −0.220   19.226   1.00   0.00   0.440   0.00   0.00       ATOM   1900   CA   PHE   224   −6.635   0.689   19.996   1.00   0.00   0.158   9.40   4.00       ATOM   1901   HA   PHE   224   −6.634   1.402   20.820   1.00   0.00   0.053   0.00   0.00       ATOM   1902   CB   PHE   224   −6.621   1.563   18.729   1.00   0.00   −0.106   12.77   4.00       ATOM   1903   HB1   PHE   224   −7.594   1.995   18.498   1.00   0.00   0.053   0.00   0.00       ATOM   1904   HB2   PHE   224   −6.323   1.014   17.835   1.00   0.00   0.053   0.00   0.00       ATOM   1905   CG   PHE   224   −5.671   2.728   18.827   1.00   0.00   0.000   7.26   0.60       ATOM   1906   CD1   PHE   224   −4.466   2.740   18.126   1.00   0.00   −0.127   10.80   0.60       ATOM   1907   HD1   PHE   224   −4.225   1.917   17.453   1.00   0.00   0.127   0.00   0.00       ATOM   1908   CD2   PHE   224   −5.965   3.794   19.682   1.00   0.00   −0.127   10.80   0.60       ATOM   1909   HD2   PHE   224   −6.906   3.796   20.232   1.00   0.00   0.127   0.00   0.00       ATOM   1910   CE1   PHE   224   −3.557   3.803   18.278   1.00   0.00   −0.127   10.80   0.60       ATOM   1911   HE1   PHE   224   −2.616   3.801   17.727   1.00   0.00   0.127   0.00   0.00       ATOM   1912   CE2   PHE   224   −5.077   4.851   19.842   1.00   0.00   −0.127   10.80   0.60       ATOM   1913   HE2   PHE   224   −5.321   5.673   20.514   1.00   0.00   0.127   0.00   0.00       ATOM   1914   CZ   PHE   224   −3.862   4.857   19.134   1.00   0.00   −0.127   10.80   0.60       ATOM   1915   HZ   PHE   224   −3.162   5.683   19.255   1.00   0.00   0.127   0.00   0.00       ATOM   1916   C   PHE   224   −7.926   −0.135   20.099   1.00   0.00   0.396   9.82   4.00       ATOM   1917   O   PHE   224   −8.909   0.370   20.642   1.00   0.00   −0.396   8.17   −17.40       ATOM   1918   N   GLN   225   −7.955   −1.373   19.597   1.00   0.00   −0.650   9.00   −17.40       ATOM   1919   HN   GLN   225   −7.130   −1.768   19.123   1.00   0.00   0.440   0.00   0.00       ATOM   1920   CA   GLN   225   −9.193   −2.160   19.737   1.00   0.00   0.158   9.40   4.00       ATOM   1921   HA   GLN   225   −10.033   −1.547   19.411   1.00   0.00   0.053   0.00   0.00       ATOM   1922   CB   GLN   225   −9.187   −3.411   18.842   1.00   0.00   −0.106   12.77   4.00       ATOM   1923   HB1   GLN   225   −8.364   −4.050   19.163   1.00   0.00   0.053   0.00   0.00       ATOM   1924   HB2   GLN   225   −9.047   −3.085   17.811   1.00   0.00   0.053   0.00   0.00       ATOM   1925   CG   GLN   225   −10.496   −4.284   18.881   1.00   0.00   −0.106   12.77   4.00       ATOM   1926   HG1   GLN   225   −10.598   −4.692   19.886   1.00   0.00   0.053   0.00   0.00       ATOM   1927   HG2   GLN   225   −10.391   −5.081   18.146   1.00   0.00   0.053   0.00   0.00       ATOM   1928   CD   GLN   225   −11.819   −3.523   18.553   1.00   0.00   0.396   9.82   4.00       ATOM   1929   OE1   GLN   225   −12.479   −2.948   19.449   1.00   0.00   −0.396   8.17   −17.40       ATOM   1930   NE2   GLN   225   −12.202   −3.522   17.268   1.00   0.00   −0.879   13.25   −17.40       ATOM   1931   HE2   GLN   225   −11.631   −4.006   16.560   1.00   0.00   0.440   0.00   0.00       ATOM   1932   HE2   GLN   225   −13.066   −3.036   16.988   1.00   0.00   0.440   0.00   0.00       ATOM   1933   C   GLN   225   −9.360   −2.553   21.211   1.00   0.00   0.396   9.82   4.00       ATOM   1934   O   GLN   225   −10.465   −2.742   21.683   1.00   0.00   −0.396   8.17   −17.40       ATOM   1935   N   ALA   226   −8.264   −2.670   21.953   1.00   0.00   −0.650   9.00   −17.40       ATOM   1936   HN   ALA   226   −7.335   −2.513   21.535   1.00   0.00   0.440   0.00   0.00       ATOM   1937   CA   ALA   226   −8.385   −3.023   23.369   1.00   0.00   0.158   9.40   4.00       ATOM   1938   HA   ALA   226   −9.142   −3.782   23.564   1.00   0.00   0.053   0.00   0.00       ATOM   1939   CB   ALA   226   −7.088   −3.661   23.872   1.00   0.00   −0.159   16.15   4.00       ATOM   1940   HB1   ALA   226   −7.193   −3.917   24.926   1.00   0.00   0.053   0.00   0.00       ATOM   1941   HB2   ALA   226   −6.880   −4.563   23.297   1.00   0.00   0.053   0.00   0.00       ATOM   1942   HB3   ALA   226   −6.265   −2.956   23.751   1.00   0.00   0.053   0.00   0.00       ATOM   1943   C   ALA   226   −8.766   −1.836   24.266   1.00   0.00   0.396   9.82   4.00       ATOM   1944   O   ALA   226   −9.464   −2.017   25.272   1.00   0.00   −0.396   8.17   −17.40       ATOM   1945   N   THR   227   −8.324   −0.627   23.915   1.00   0.00   −0.650   9.00   −17.40       ATOM   1946   HN   THR   227   −7.771   −0.519   23.052   1.00   0.00   0.440   0.00   0.00       ATOM   1947   CA   THR   227   −8.610   0.541   24.732   1.00   0.00   0.158   9.40   4.00       ATOM   1948   HA   THR   227   −8.723   0.212   25.765   1.00   0.00   0.053   0.00   0.00       ATOM   1949   CB   THR   227   −7.401   1.545   24.747   1.00   0.00   0.060   9.40   4.00       ATOM   1950   HB   THR   227   −7.667   2.443   25.303   1.00   0.00   0.053   0.00   0.00       ATOM   1951   OG1   THR   227   −7.068   1.954   23.402   1.00   0.00   −0.537   11.04   −17.40       ATOM   1952   HG1   THR   227   −6.713   2.921   23.414   1.00   0.00   0.424   0.00   0.00       ATOM   1953   CG2   THR   227   −6.174   0.888   25.419   1.00   0.00   −0.159   16.15   4.00       ATOM   1954   HG2   THR   227   −5.341   1.591   25.424   1.00   0.00   0.053   0.00   0.00       ATOM   1955   HG2   THR   227   −6.423   0.613   26.444   1.00   0.00   0.053   0.00   0.00       ATOM   1956   HG2   THR   227   −5.889   −0.005   24.863   1.00   0.00   0.053   0.00   0.00       ATOM   1957   C   THR   227   −9.883   1.301   24.351   1.00   0.00   0.396   9.82   4.00       ATOM   1958   O   THR   227   −10.380   2.118   25.137   1.00   0.00   −0.396   8.17   −17.40       ATOM   1959   N   TYR   228   −10.416   1.035   23.163   1.00   0.00   −0.650   9.00   −17.40       ATOM   1960   HN   TYR   228   −9.964   0.350   22.539   1.00   0.00   0.440   0.00   0.00       ATOM   1961   CA   TYR   228   −11.642   1.710   22.737   1.00   0.00   0.158   9.40   4.00       ATOM   1962   HA   TYR   228   −11.482   2.781   22.618   1.00   0.00   0.053   0.00   0.00       ATOM   1963   CB   TYR   228   −12.064   1.177   21.366   1.00   0.00   −0.106   12.77   4.00       ATOM   1964   HB1   TYR   228   −12.104   0.089   21.420   1.00   0.00   0.053   0.00   0.00       ATOM   1965   HB2   TYR   228   −11.324   1.498   20.632   1.00   0.00   0.053   0.00   0.00       ATOM   1966   CG   TYR   228   −13.411   1.660   20.896   1.00   0.00   0.000   7.26   0.60       ATOM   1967   CD1   TYR   228   −13.645   3.012   20.653   1.00   0.00   −0.127   10.80   0.60       ATOM   1968   HD1   TYR   228   −12.838   3.730   20.801   1.00   0.00   0.127   0.00   0.00       ATOM   1969   CE1   TYR   228   −14.895   3.463   20.222   1.00   0.00   −0.127   10.80   0.60       ATOM   1970   HE1   TYR   228   −15.064   4.524   20.038   1.00   0.00   0.127   0.00   0.00       ATOM   1971   CD2   TYR   228   −14.461   0.758   20.695   1.00   0.00   −0.127   10.80   0.60       ATOM   1972   HD2   TYR   228   −14.298   −0.303   20.881   1.00   0.00   0.127   0.00   0.00       ATOM   1973   CE2   TYR   228   −15.712   1.193   20.261   1.00   0.00   −0.127   10.80   0.60       ATOM   1974   HE2   TYR   228   −16.519   0.477   20.104   1.00   0.00   0.127   0.00   0.00       ATOM   1975   CZ   TYR   228   −15.920   2.545   20.030   1.00   0.00   0.026   7.26   0.60       ATOM   1976   OH   TYR   228   −17.152   2.981   19.616   1.00   0.00   −0.451   10.94   −17.40       ATOM   1977   HH   TYR   228   −17.152   4.009   19.561   1.00   0.00   0.424   0.00   0.00       ATOM   1978   C   TYR   228   −12.777   1.517   23.771   1.00   0.00   0.396   9.82   4.00       ATOM   1979   O   TYR   228   −13.457   2.466   24.152   1.00   0.00   −0.396   8.17   −17.40       ATOM   1980   N   PRO   229   −12.991   0.282   24.244   1.00   0.00   −0.422   9.00   −17.40       ATOM   1981   CD   PRO   229   −12.395   −1.014   23.869   1.00   0.00   0.105   12.77   4.00       ATOM   1982   HD1   PRO   229   −11.321   −0.922   23.702   1.00   0.00   0.053   0.00   0.00       ATOM   1983   HD2   PRO   229   −12.838   −1.403   22.952   1.00   0.00   0.053   0.00   0.00       ATOM   1984   CA   PRO   229   −14.071   0.123   25.224   1.00   0.00   0.158   9.40   4.00       ATOM   1985   HA   PRO   229   −14.997   0.479   24.773   1.00   0.00   0.053   0.00   0.00       ATOM   1986   CB   PRO   229   −14.130   −1.392   25.448   1.00   0.00   −0.106   12.77   4.00       ATOM   1987   HB1   PRO   229   −14.894   −1.849   24.819   1.00   0.00   0.053   0.00   0.00       ATOM   1988   HB2   PRO   229   −14.366   −1.623   26.486   1.00   0.00   0.053   0.00   0.00       ATOM   1989   CG   PRO   229   −12.714   −1.873   25.065   1.00   0.00   −0.106   12.77   4.00       ATOM   1990   HG1   PRO   229   −12.709   −2.935   24.821   1.00   0.00   0.053   0.00   0.00       ATOM   1991   HG2   PRO   229   −12.009   −1.719   25.882   1.00   0.00   0.053   0.00   0.00       ATOM   1992   C   PRO   229   −13.857   0.901   26.526   1.00   0.00   0.396   9.82   4.00       ATOM   1993   O   PRO   229   −14.828   1.275   27.185   1.00   0.00   −0.396   8.17   −17.40       ATOM   1994   N   LEU   230   −12.596   1.151   26.889   1.00   0.00   −0.650   9.00   −17.40       ATOM   1995   HN   LEU   230   −11.824   0.813   26.296   1.00   0.00   0.440   0.00   0.00       ATOM   1996   CA   LEU   230   −12.288   1.892   28.108   1.00   0.00   0.158   9.40   4.00       ATOM   1997   HA   LEU   230   −12.875   1.476   28.926   1.00   0.00   0.053   0.00   0.00       ATOM   1998   CB   LEU   230   −10.801   1.781   28.441   1.00   0.00   −0.106   12.77   4.00       ATOM   1999   HB1   LEU   230   −10.391   2.789   28.372   1.00   0.00   0.053   0.00   0.00       ATOM   2000   HB2   LEU   230   −10.367   1.108   27.701   1.00   0.00   0.053   0.00   0.00       ATOM   2001   CG   LEU   230   −10.327   1.251   29.786   1.00   0.00   −0.053   9.40   4.00       ATOM   2002   HG   LEU   230   −10.382   0.163   29.731   1.00   0.00   0.053   0.00   0.00       ATOM   2003   CD1   LEU   230   −8.900   1.742   29.971   1.00   0.00   −0.159   16.15   4.00       ATOM   2004   HD1   LEU   230   −8.513   1.386   30.926   1.00   0.00   0.053   0.00   0.00       ATOM   2005   HD1   LEU   230   −8.276   1.360   29.162   1.00   0.00   0.053   0.00   0.00       ATOM   2006   HD1   LEU   230   −8.885   2.831   29.957   1.00   0.00   0.053   0.00   0.00       ATOM   2007   CD2   LEU   230   −11.204   1.733   30.936   1.00   0.00   −0.159   16.15   4.00       ATOM   2008   HD2   LEU   230   −10.826   1.329   31.875   1.00   0.00   0.053   0.00   0.00       ATOM   2009   HD2   LEU   230   −11.185   2.822   30.976   1.00   0.00   0.053   0.00   0.00       ATOM   2010   HD2   LEU   230   −12.227   1.393   30.780   1.00   0.00   0.053   0.00   0.00       ATOM   2011   C   LEU   230   −12.649   3.367   27.890   1.00   0.00   0.396   9.82   4.00       ATOM   2012   O   LEU   230   −13.219   4.023   28.764   1.00   0.00   −0.396   8.17   −17.40       ATOM   2013   N   LEU   231   −12.317   3.872   26.711   1.00   0.00   −0.650   9.00   −17.40       ATOM   2014   HN   LEU   231   −11.841   3.272   26.021   1.00   0.00   0.440   0.00   0.00       ATOM   2015   CA   LEU   231   −12.611   5.259   26.369   1.00   0.00   0.158   9.40   4.00       ATOM   2016   HA   LEU   231   −12.149   5.909   27.112   1.00   0.00   0.053   0.00   0.00       ATOM   2017   CB   LEU   231   −12.037   5.596   24.988   1.00   0.00   −0.106   12.77   4.00       ATOM   2018   HB1   LEU   231   −12.544   4.975   24.249   1.00   0.00   0.053   0.00   0.00       ATOM   2019   HB2   LEU   231   −10.968   5.382   25.004   1.00   0.00   0.053   0.00   0.00       ATOM   2020   CG   LEU   231   −12.205   7.049   24.554   1.00   0.00   −0.053   9.40   4.00       ATOM   2021   HG   LEU   231   −13.261   7.267   24.400   1.00   0.00   0.053   0.00   0.00       ATOM   2022   CD1   LEU   231   −11.652   7.978   25.634   1.00   0.00   −0.159   16.15   4.00       ATOM   2023   HD1   LEU   231   −11.774   9.014   25.319   1.00   0.00   0.053   0.00   0.00       ATOM   2024   HD1   LEU   231   −12.193   7.815   26.566   1.00   0.00   0.053   0.00   0.00       ATOM   2025   HD1   LEU   231   −10.593   7.767   25.787   1.00   0.00   0.053   0.00   0.00       ATOM   2026   CD2   LEU   231   −11.504   7.275   23.211   1.00   0.00   −0.159   16.15   4.00       ATOM   2027   HD2   LEU   231   −11.627   8.314   22.906   1.00   0.00   0.053   0.00   0.00       ATOM   2028   HD2   LEU   231   −10.442   7.050   23.312   1.00   0.00   0.053   0.00   0.00       ATOM   2029   HD2   LEU   231   −11.942   6.621   22.457   1.00   0.00   0.053   0.00   0.00       ATOM   2030   C   LEU   231   −14.127   5.455   26.367   1.00   0.00   0.396   9.82   4.00       ATOM   2031   O   LEU   231   −14.638   6.487   26.815   1.00   0.00   −0.396   8.17   −17.40       ATOM   2032   N   LYS   232S   −14.848   4.454   25.883   1.00   0.00   −0.650   9.00   −17.40       ATOM   2033   HN   LYS   232S   −14.380   3.603   25.538   1.00   0.00   0.440   0.00   0.00       ATOM   2034   CA   LYS   232S   −16.304   4.555   25.837   1.00   0.00   0.158   9.40   4.00       ATOM   2035   HA   LYS   232S   −16.652   5.491   25.401   1.00   0.00   0.053   0.00   0.00       ATOM   2036   CB   LYS   232S   −16.897   3.465   24.940   1.00   0.00   −0.106   12.77   4.00       ATOM   2037   HB1   LYS   232S   −17.739   2.937   25.387   1.00   0.00   0.053   0.00   0.00       ATOM   2038   HB2   LYS   232S   −16.188   2.681   24.672   1.00   0.00   0.053   0.00   0.00       ATOM   2039   CG   LYS   232S   −17.425   3.984   23.608   1.00   0.00   −0.106   12.77   4.00       ATOM   2040   HG1   LYS   232S   −16.635   4.017   22.857   1.00   0.00   0.053   0.00   0.00       ATOM   2041   HG2   LYS   232S   −17.828   4.991   23.709   1.00   0.00   0.053   0.00   0.00       ATOM   2042   CD   LYS   232S   −18.536   3.093   23.071   1.00   0.00   −0.106   12.77   4.00       ATOM   2043   HD1   LYS   232S   −18.931   3.457   22.123   1.00   0.00   0.053   0.00   0.00       ATOM   2044   HD2   LYS   232S   −19.379   3.029   23.758   1.00   0.00   0.053   0.00   0.00       ATOM   2045   CE   LYS   232S   −18.056   1.654   22.826   1.00   0.00   0.099   12.77   4.00       ATOM   2046   HE1   LYS   232S   −17.671   1.185   23.731   1.00   0.00   0.053   0.00   0.00       ATOM   2047   HE2   LYS   232S   −17.254   1.603   22.088   1.00   0.00   0.053   0.00   0.00       ATOM   2048   NZ   LYS   232S   −19.158   0.760   22.319   1.00   0.00   −0.045   13.25   −39.20       ATOM   2049   HZ1   LYS   232S   −18.789   −0.190   22.170   1.00   0.00   0.280   0.00   0.00       ATOM   2050   HZ2   LYS   232S   −19.920   0.727   23.011   1.00   0.00   0.280   0.00   0.00       ATOM   2051   HZ3   LYS   232S   −19.519   1.130   21.428   1.00   0.00   0.280   0.00   0.00       ATOM   2052   C   LYS   232S   −16.951   4.475   27.217   1.00   0.00   0.396   9.82   4.00       ATOM   2053   O   LYS   232S   −18.001   5.080   27.447   1.00   0.00   −0.396   8.17   −17.40       ATOM   2054   N   ALA   233   −16.312   3.750   28.133   1.00   0.00   −0.650   9.00   −17.40       ATOM   2055   HN   ALA   233   −15.411   3.313   27.888   1.00   0.00   0.440   0.00   0.00       ATOM   2056   CA   ALA   233   −16.854   3.557   29.474   1.00   0.00   0.158   9.40   4.00       ATOM   2057   HA   ALA   233   −17.940   3.607   29.399   1.00   0.00   0.053   0.00   0.00       ATOM   2058   CB   ALA   233   −16.515   2.142   29.963   1.00   0.00   −0.159   16.15   4.00       ATOM   2059   HB1   ALA   233   −16.919   1.996   30.964   1.00   0.00   0.053   0.00   0.00       ATOM   2060   HB2   ALA   233   −16.951   1.408   29.285   1.00   0.00   0.053   0.00   0.00       ATOM   2061   HB3   ALA   233   −15.432   2.014   29.986   1.00   0.00   0.053   0.00   0.00       ATOM   2062   C   ALA   233   −16.448   4.555   30.542   1.00   0.00   0.396   9.82   4.00       ATOM   2063   O   ALA   233   −17.122   4.675   31.569   1.00   0.00   −0.396   8.17   −17.40       ATOM   2064   N   ASP   234P   −15.355   5.269   30.328   1.00   0.00   −0.650   9.00   −17.40       ATOM   2065   HN   ASP   234P   −14.832   5.156   29.447   1.00   0.00   0.440   0.00   0.00       ATOM   2066   CA   ASP   234P   −14.889   6.210   31.329   1.00   0.00   0.158   9.40   4.00       ATOM   2067   HA   ASP   234P   −15.551   6.207   32.194   1.00   0.00   0.053   0.00   0.00       ATOM   2068   CB   ASP   234P   −13.499   5.762   31.788   1.00   0.00   −0.336   12.77   4.00       ATOM   2069   HB1   ASP   234P   −12.747   5.830   31.001   1.00   0.00   0.053   0.00   0.00       ATOM   2070   HB2   ASP   234P   −13.475   4.726   32.128   1.00   0.00   0.053   0.00   0.00       ATOM   2071   CG   ASP   234P   −12.966   6.579   32.932   1.00   0.00   0.297   9.82   4.00       ATOM   2072   OD1   ASP   234P   −13.626   7.560   33.356   1.00   0.00   −0.534   8.17   −18.95       ATOM   2073   OD2   ASP   234P   −11.861   6.238   33.408   1.00   0.00   −0.534   8.17   −18.95       ATOM   2074   C   ASP   234P   −14.849   7.633   30.754   1.00   0.00   0.396   9.82   4.00       ATOM   2075   O   ASP   234P   −13.932   7.979   30.019   1.00   0.00   −0.396   8.17   −17.40       ATOM   2076   N   PRO   235   −15.863   8.462   31.076   1.00   0.00   −0.422   9.00   −17.40       ATOM   2077   CD   PRO   235   −17.026   8.088   31.906   1.00   0.00   0.105   12.77   4.00       ATOM   2078   HD1   PRO   235   −16.727   7.463   32.748   1.00   0.00   0.053   0.00   0.00       ATOM   2079   HD2   PRO   235   −17.762   7.530   31.328   1.00   0.00   0.053   0.00   0.00       ATOM   2080   CA   PRO   235   −15.985   9.852   30.612   1.00   0.00   0.158   9.40   4.00       ATOM   2081   HA   PRO   235   −15.923   9.856   29.523   1.00   0.00   0.053   0.00   0.00       ATOM   2082   CB   PRO   235   −17.387   10.251   31.078   1.00   0.00   −0.106   12.77   4.00       ATOM   2083   HB1   PRO   235   −18.138   9.995   30.331   1.00   0.00   0.053   0.00   0.00       ATOM   2084   HB2   PRO   235   −17.452   11.323   31.259   1.00   0.00   0.053   0.00   0.00       ATOM   2085   CG   PRO   235   −17.552   9.446   32.353   1.00   0.00   −0.106   12.77   4.00       ATOM   2086   HG1   PRO   235   −18.593   9.409   32.674   1.00   0.00   0.053   0.00   0.00       ATOM   2087   HG2   PRO   235   −16.975   9.871   33.174   1.00   0.00   0.053   0.00   0.00       ATOM   2088   C   PRO   235   −14.902   10.788   31.141   1.00   0.00   0.396   9.82   4.00       ATOM   2089   O   PRO   235   −14.799   11.940   30.696   1.00   0.00   −0.396   8.17   −17.40       ATOM   2090   N   SER   236   −14.105   10.311   32.095   1.00   0.00   −0.650   9.00   −17.40       ATOM   2091   HN   SER   236   −14.250   9.358   32.459   1.00   0.00   0.440   0.00   0.00       ATOM   2092   CA   SER   236   −13.020   11.141   32.626   1.00   0.00   0.158   9.40   4.00       ATOM   2093   HA   SER   236   −13.393   12.164   32.668   1.00   0.00   0.053   0.00   0.00       ATOM   2094   CB   SER   236   −12.632   10.686   34.050   1.00   0.00   0.007   12.77   4.00       ATOM   2095   HB1   SER   236   −13.505   10.572   34.691   1.00   0.00   0.053   0.00   0.00       ATOM   2096   HB2   SER   236   −11.968   11.400   34.537   1.00   0.00   0.053   0.00   0.00       ATOM   2097   OG   SER   236   −11.963   9.442   34.040   1.00   0.00   −0.537   11.04   −17.40       ATOM   2098   HG   SER   236   −12.655   8.679   34.026   1.00   0.00   0.424   0.00   0.00       ATOM   2099   C   SER   236   −11.831   11.003   31.653   1.00   0.00   0.396   9.82   4.00       ATOM   2100   O   SER   236   −10.817   11.691   31.766   1.00   0.00   −0.396   8.17   −17.40       ATOM   2101   N   LEU   237   −11.975   10.096   30.694   1.00   0.00   −0.650   9.00   −17.40       ATOM   2102   HN   LEU   237   −12.827   9.518   30.676   1.00   0.00   0.440   0.00   0.00       ATOM   2103   CA   LEU   237   −10.956   9.891   29.658   1.00   0.00   0.158   9.40   4.00       ATOM   2104   HA   LEU   237   −10.044   10.372   30.010   1.00   0.00   0.053   0.00   0.00       ATOM   2105   CB   LEU   237   −10.773   8.403   29.366   1.00   0.00   −0.106   12.77   4.00       ATOM   2106   HB1   LEU   237   −10.259   8.337   28.407   1.00   0.00   0.053   0.00   0.00       ATOM   2107   HB2   LEU   237   −11.772   7.969   29.330   1.00   0.00   0.053   0.00   0.00       ATOM   2108   CG   LEU   237   −9.979   7.494   30.306   1.00   0.00   −0.053   9.40   4.00       ATOM   2109   HG   LEU   237   −10.427   7.538   31.298   1.00   0.00   0.053   0.00   0.00       ATOM   2110   CD1   LEU   237   −10.031   6.061   29.766   1.00   0.00   −0.159   16.15   4.00       ATOM   2111   HD1   LEU   237   −9.468   5.402   30.427   1.00   0.00   0.053   0.00   0.00       ATOM   2112   HD1   LEU   237   −11.067   5.727   29.718   1.00   0.00   0.053   0.00   0.00       ATOM   2113   HD1   LEU   237   −9.594   6.032   28.768   1.00   0.00   0.053   0.00   0.00       ATOM   2114   CD2   LEU   237   −8.537   8.009   30.421   1.00   0.00   −0.159   16.15   4.00       ATOM   2115   HD2   LEU   237   −7.971   7.361   31.090   1.00   0.00   0.053   0.00   0.00       ATOM   2116   HD2   LEU   237   −8.070   8.007   29.436   1.00   0.00   0.053   0.00   0.00       ATOM   2117   HD2   LEU   237   −8.543   9.024   30.818   1.00   0.00   0.053   0.00   0.00       ATOM   2118   C   LEU   237   −11.483   10.536   28.385   1.00   0.00   0.396   9.82   4.00       ATOM   2119   O   LEU   237   −12.657   10.350   28.035   1.00   0.00   −0.396   8.17   −17.40       ATOM   2120   N   TRP   238   −10.647   11.291   27.670   1.00   0.00   −0.650   9.00   −17.40       ATOM   2121   HN   TRP   238   −9.681   11.454   27.987   1.00   0.00   0.440   0.00   0.00       ATOM   2122   CA   TRP   238   −11.134   11.879   26.428   1.00   0.00   0.158   9.40   4.00       ATOM   2123   HA   TRP   238   −12.167   11.615   26.203   1.00   0.00   0.053   0.00   0.00       ATOM   2124   CB   TRP   238   −11.227   13.409   26.560   1.00   0.00   −0.106   12.77   4.00       ATOM   2125   HB1   TRP   238   −11.649   13.629   27.540   1.00   0.00   0.053   0.00   0.00       ATOM   2126   HB2   TRP   238   −11.873   13.769   25.759   1.00   0.00   0.053   0.00   0.00       ATOM   2127   CG   TRP   238   −9.950   14.186   26.461   1.00   0.00   0.000   7.26   0.60       ATOM   2128   CD2   TRP   238   −9.818   15.532   25.987   1.00   0.00   0.000   6.80   0.60       ATOM   2129   CE2   TRP   238   −8.458   15.893   26.116   1.00   0.00   −0.050   6.80   0.60       ATOM   2130   CD1   TRP   238   −8.700   13.790   26.847   1.00   0.00   −0.177   10.80   0.60       ATOM   2131   HD1   TRP   238   −8.453   12.811   27.258   1.00   0.00   0.127   0.00   0.00       ATOM   2132   NE1   TRP   238   −7.794   14.814   26.639   1.00   0.00   −0.292   9.00   −17.40       ATOM   2133   HE1   TRP   238   −6.785   14.772   26.843   1.00   0.00   0.393   0.00   0.00       ATOM   2134   CE3   TRP   238   −10.723   16.469   25.469   1.00   0.00   −0.127   10.80   0.60       ATOM   2135   HE3   TRP   238   −11.779   16.221   25.361   1.00   0.00   0.127   0.00   0.00       ATOM   2136   CZ2   TRP   238   −7.978   17.155   25.742   1.00   0.00   −0.127   10.80   0.60       ATOM   2137   HZ2   TRP   238   −6.925   17.415   25.851   1.00   0.00   0.127   0.00   0.00       ATOM   2138   CZ3   TRP   238   −10.245   17.723   25.094   1.00   0.00   −0.127   10.80   0.60       ATOM   2139   HZ3   TRP   238   −10.936   18.460   24.687   1.00   0.00   0.127   0.00   0.00       ATOM   2140   CH2   TRP   238   −8.885   18.052   25.232   1.00   0.00   −0.127   10.80   0.60       ATOM   2141   HH2   TRP   238   −8.542   19.041   24.927   1.00   0.00   0.127   0.00   0.00       ATOM   2142   C   TRP   238   −10.325   11.449   25.196   1.00   0.00   0.396   9.82   4.00       ATOM   2143   O   TRP   238   −10.612   11.864   24.069   1.00   0.00   −0.396   8.17   −17.40       ATOM   2144   N   CYS   239   −9.332   10.588   25.409   1.00   0.00   −0.650   9.00   −17.40       ATOM   2145   HN   CYS   239   −9.126   10.276   26.369   1.00   0.00   0.440   0.00   0.00       ATOM   2146   CA   CYS   239   −8.531   10.080   24.298   1.00   0.00   0.158   9.40   4.00       ATOM   2147   HA   CYS   239   −9.208   9.728   23.520   1.00   0.00   0.053   0.00   0.00       ATOM   2148   C   CYS   239   −7.614   8.927   24.666   1.00   0.00   0.396   9.82   4.00       ATOM   2149   O   CYS   239   −7.362   8.670   25.840   1.00   0.00   −0.396   8.17   −17.40       ATOM   2150   CB   CYS   239   −7.707   11.227   23.693   1.00   0.00   −0.041   12.77   4.00       ATOM   2151   HB1   CYS   239   −8.043   12.145   24.174   1.00   0.00   0.053   0.00   0.00       ATOM   2152   HB2   CYS   239   −7.909   11.230   22.622   1.00   0.00   0.053   0.00   0.00       ATOM   2153   SG   CYS   239   −5.882   11.228   23.850   1.00   0.00   −0.065   19.93   −6.40       ATOM   2154   N   VAL   240   −7.156   8.205   23.649   1.00   0.00   −0.650   9.00   −17.40       ATOM   2155   HN   VAL   240   −7.491   8.414   22.698   1.00   0.00   0.440   0.00   0.00       ATOM   2156   CA   VAL   240   −6.195   7.127   23.835   1.00   0.00   0.158   9.40   4.00       ATOM   2157   HA   VAL   240   −5.818   7.109   24.857   1.00   0.00   0.053   0.00   0.00       ATOM   2158   CB   VAL   240   −6.787   5.728   23.542   1.00   0.00   −0.053   9.40   4.00       ATOM   2159   HB   VAL   240   −7.201   5.700   22.534   1.00   0.00   0.053   0.00   0.00       ATOM   2160   CG1   VAL   240   −5.671   4.637   23.660   1.00   0.00   −0.159   16.15   4.00       ATOM   2161   HG1   VAL   240   −6.097   3.655   23.452   1.00   0.00   0.053   0.00   0.00       ATOM   2162   HG1   VAL   240   −4.878   4.847   22.941   1.00   0.00   0.053   0.00   0.00       ATOM   2163   HG1   VAL   240   −5.258   4.646   24.668   1.00   0.00   0.053   0.00   0.00       ATOM   2164   CG2   VAL   240   −7.906   5.427   24.549   1.00   0.00   −0.159   16.15   4.00       ATOM   2165   HG2   VAL   240   −8.324   4.441   24.344   1.00   0.00   0.053   0.00   0.00       ATOM   2166   HG2   VAL   240   −7.500   5.445   25.560   1.00   0.00   0.053   0.00   0.00       ATOM   2167   HG2   VAL   240   −8.689   6.179   24.458   1.00   0.00   0.053   0.00   0.00       ATOM   2168   C   VAL   240   −5.098   7.465   22.831   1.00   0.00   0.396   9.82   4.00       ATOM   2169   O   VAL   240   −5.346   7.555   21.619   1.00   0.00   −0.396   8.17   −17.40       ATOM   2170   N   SER   241   −3.886   7.666   23.338   1.00   0.00   −0.650   9.00   −17.40       ATOM   2171   HN   SER   241   −3.737   7.559   24.351   1.00   0.00   0.440   0.00   0.00       ATOM   2172   CA   SER   241   −2.763   8.035   22.486   1.00   0.00   0.158   9.40   4.00       ATOM   2173   HA   SER   241   −3.051   8.200   21.448   1.00   0.00   0.053   0.00   0.00       ATOM   2174   CB   SER   241   −2.174   9.372   22.968   1.00   0.00   0.007   12.77   4.00       ATOM   2175   HB1   SER   241   −1.908   9.325   24.024   1.00   0.00   0.053   0.00   0.00       ATOM   2176   HB2   SER   241   −2.889   10.184   22.839   1.00   0.00   0.053   0.00   0.00       ATOM   2177   OG   SER   241   −1.002   9.705   22.240   1.00   0.00   −0.537   11.04   −17.40       ATOM   2178   HG   SER   241   −0.490   10.449   22.734   1.00   0.00   0.424   0.00   0.00       ATOM   2179   C   SER   241   −1.667   6.970   22.446   1.00   0.00   0.396   9.82   4.00       ATOM   2180   O   SER   241   −1.415   6.272   23.431   1.00   0.00   −0.396   8.17   −17.40       ATOM   2181   N   ALA   242   −1.035   6.839   21.286   1.00   0.00   −0.650   9.00   −17.40       ATOM   2182   HN   ALA   242   −1.322   7.435   20.496   1.00   0.00   0.440   0.00   0.00       ATOM   2183   CA   ALA   242   0.049   5.886   21.084   1.00   0.00   0.158   9.40   4.00       ATOM   2184   HA   ALA   242   −0.148   4.950   21.608   1.00   0.00   0.053   0.00   0.00       ATOM   2185   CB   ALA   242   0.200   5.606   19.596   1.00   0.00   −0.159   16.15   4.00       ATOM   2186   HB1   ALA   242   1.010   4.893   19.440   1.00   0.00   0.053   0.00   0.00       ATOM   2187   HB2   ALA   242   −0.729   5.189   19.208   1.00   0.00   0.053   0.00   0.00       ATOM   2188   HB3   ALA   242   0.427   6.534   19.072   1.00   0.00   0.053   0.00   0.00       ATOM   2189   C   ALA   242   1.372   6.442   21.603   1.00   0.00   0.396   9.82   4.00       ATOM   2190   O   ALA   242   2.348   5.707   21.782   1.00   0.00   −0.396   8.17   −17.40       ATOM   2191   N   TRP   243   1.383   7.735   21.882   1.00   0.00   −0.650   9.00   −17.40       ATOM   2192   HN   TRP   243   0.498   8.260   21.839   1.00   0.00   0.440   0.00   0.00       ATOM   2193   CA   TRP   243   2.607   8.442   22.249   1.00   0.00   0.158   9.40   4.00       ATOM   2194   HA   TRP   243   3.428   7.891   21.790   1.00   0.00   0.053   0.00   0.00       ATOM   2195   CB   TRP   243   2.547   9.806   21.533   1.00   0.00   −0.106   12.77   4.00       ATOM   2196   HB1   TRP   243   1.857   10.441   22.088   1.00   0.00   0.053   0.00   0.00       ATOM   2197   HB2   TRP   243   2.191   9.631   20.517   1.00   0.00   0.053   0.00   0.00       ATOM   2198   CG   TRP   243   3.842   10.566   21.416   1.00   0.00   0.000   7.26   0.60       ATOM   2199   CD2   TRP   243   4.825   10.422   20.378   1.00   0.00   0.000   6.80   0.60       ATOM   2200   CE2   TRP   243   5.872   11.332   20.659   1.00   0.00   −0.050   6.80   0.60       ATOM   2201   CD1   TRP   243   4.317   11.529   22.265   1.00   0.00   −0.177   10.80   0.60       ATOM   2202   HD1   TRP   243   3.807   11.876   23.163   1.00   0.00   0.127   0.00   0.00       ATOM   2203   NE1   TRP   243   5.543   11.998   21.813   1.00   0.00   −0.292   9.00   −17.40       ATOM   2204   HE1   TRP   243   6.111   12.725   22.268   1.00   0.00   0.393   0.00   0.00       ATOM   2205   CE3   TRP   243   4.917   9.615   19.234   1.00   0.00   −0.127   10.80   0.60       ATOM   2206   HE3   TRP   243   4.127   8.904   18.990   1.00   0.00   0.127   0.00   0.00       ATOM   2207   CZ2   TRP   243   6.998   11.455   19.839   1.00   0.00   −0.127   10.80   0.60       ATOM   2208   HZ2   TRP   243   7.793   12.161   20.075   1.00   0.00   0.127   0.00   0.00       ATOM   2209   CZ3   TRP   243   6.043   9.741   18.412   1.00   0.00   −0.127   10.80   0.60       ATOM   2210   HZ3   TRP   243   6.127   9.123   17.517   1.00   0.00   0.127   0.00   0.00       ATOM   2211   CH2   TRP   243   7.067   10.654   18.725   1.00   0.00   −0.127   10.80   0.60       ATOM   2212   HH2   TRP   243   7.934   10.727   18.069   1.00   0.00   0.127   0.00   0.00       ATOM   2213   C   TRP   243   3.031   8.636   23.709   1.00   0.00   0.396   9.82   4.00       ATOM   2214   O   TRP   243   2.241   9.068   24.560   1.00   0.00   −0.396   8.17   −17.40       ATOM   2215   N   ASN   244   4.293   8.295   23.993   1.00   0.00   −0.650   9.00   −17.40       ATOM   2216   HN   ASN   244   4.879   7.863   23.264   1.00   0.00   0.440   0.00   0.00       ATOM   2217   CA   ASN   244   4.853   8.528   25.328   1.00   0.00   0.158   9.40   4.00       ATOM   2218   HA   ASN   244   4.068   8.770   26.044   1.00   0.00   0.053   0.00   0.00       ATOM   2219   CB   ASN   244   5.631   7.304   25.846   1.00   0.00   −0.106   12.77   4.00       ATOM   2220   HB1   ASN   244   6.383   6.965   25.134   1.00   0.00   0.053   0.00   0.00       ATOM   2221   HB2   ASN   244   4.976   6.454   26.039   1.00   0.00   0.053   0.00   0.00       ATOM   2222   CG   ASN   244   6.371   7.603   27.165   1.00   0.00   0.396   9.82   4.00       ATOM   2223   OD1   ASN   244   6.322   8.732   27.667   1.00   0.00   −0.396   8.17   −17.40       ATOM   2224   ND2   ASN   244   7.056   6.605   27.717   1.00   0.00   −0.879   13.25   −17.40       ATOM   2225   HD2   ASN   244   7.070   5.679   27.266   1.00   0.00   0.440   0.00   0.00       ATOM   2226   HD2   ASN   244   7.571   6.758   28.595   1.00   0.00   0.440   0.00   0.00       ATOM   2227   C   ASN   244   5.811   9.709   25.112   1.00   0.00   0.396   9.82   4.00       ATOM   2228   O   ASN   244   6.852   9.561   24.464   1.00   0.00   −0.396   8.17   −17.40       ATOM   2229   N   ASP   245P   5.462   10.886   25.621   1.00   0.00   −0.650   9.00   −17.40       ATOM   2230   HN   ASP   245P   4.590   10.966   26.164   1.00   0.00   0.440   0.00   0.00       ATOM   2231   CA   ASP   245P   6.302   12.073   25.419   1.00   0.00   0.158   9.40   4.00       ATOM   2232   HA   ASP   245P   6.322   12.290   24.351   1.00   0.00   0.053   0.00   0.00       ATOM   2233   CB   ASP   245P   5.640   13.286   26.072   1.00   0.00   −0.336   12.77   4.00       ATOM   2234   HB1   ASP   245P   6.340   14.109   26.212   1.00   0.00   0.053   0.00   0.00       ATOM   2235   HB2   ASP   245P   5.231   13.050   27.054   1.00   0.00   0.053   0.00   0.00       ATOM   2236   CG   ASP   245P   4.496   13.825   25.243   1.00   0.00   0.297   9.82   4.00       ATOM   2237   OD1   ASP   245P   4.764   14.540   24.250   1.00   0.00   −0.534   8.17   −18.95       ATOM   2238   OD2   ASP   245P   3.326   13.522   25.566   1.00   0.00   −0.534   8.17   −18.95       ATOM   2239   C   ASP   245P   7.759   11.953   25.881   1.00   0.00   0.396   9.82   4.00       ATOM   2240   O   ASP   245P   8.640   12.658   25.368   1.00   0.00   −0.396   8.17   −17.40       ATOM   2241   N   ASN   246   8.005   11.068   26.848   1.00   0.00   −0.650   9.00   −17.40       ATOM   2242   HN   ASN   246   7.218   10.532   27.242   1.00   0.00   0.440   0.00   0.00       ATOM   2243   CA   ASN   246   9.346   10.830   27.368   1.00   0.00   0.158   9.40   4.00       ATOM   2244   HA   ASN   246   10.031   11.553   26.927   1.00   0.00   0.053   0.00   0.00       ATOM   2245   CB   ASN   246   9.352   10.992   28.891   1.00   0.00   −0.106   12.77   4.00       ATOM   2246   HB1   ASN   246   10.307   10.715   29.336   1.00   0.00   0.053   0.00   0.00       ATOM   2247   HB2   ASN   246   8.597   10.375   29.379   1.00   0.00   0.053   0.00   0.00       ATOM   2248   CG   ASN   246   9.079   12.418   29.324   1.00   0.00   0.396   9.82   4.00       ATOM   2249   OD1   ASN   246   9.828   13.339   28.973   1.00   0.00   −0.396   8.17   −17.40       ATOM   2250   ND2   ASN   246   8.003   12.615   30.081   1.00   0.00   −0.879   13.25   −17.40       ATOM   2251   HD2   ASN   246   7.408   11.817   30.348   1.00   0.00   0.440   0.00   0.00       ATOM   2252   HD2   ASN   246   7.764   13.565   30.399   1.00   0.00   0.440   0.00   0.00       ATOM   2253   C   ASN   246   9.781   9.407   26.998   1.00   0.00   0.396   9.82   4.00       ATOM   2254   O   ASN   246   10.603   8.793   27.678   1.00   0.00   −0.396   8.17   −17.40       ATOM   2255   N   GLY   247   9.233   8.896   25.900   1.00   0.00   −0.650   9.00   −17.40       ATOM   2256   HN   GLY   247   8.583   9.468   25.341   1.00   0.00   0.440   0.00   0.00       ATOM   2257   CA   GLY   247   9.539   7.543   25.480   1.00   0.00   0.105   9.40   4.00       ATOM   2258   HA1   GLY   247   8.755   7.241   24.784   1.00   0.00   0.053   0.00   0.00       ATOM   2259   HA2   GLY   247   9.545   6.925   26.378   1.00   0.00   0.053   0.00   0.00       ATOM   2260   C   GLY   247   10.854   7.253   24.771   1.00   0.00   0.396   9.82   4.00       ATOM   2261   O   GLY   247   10.866   6.480   23.805   1.00   0.00   −0.396   8.17   −17.40       ATOM   2262   N   LYS   248S   11.950   7.859   25.225   1.00   0.00   −0.650   9.00   −17.40       ATOM   2263   HN   LYS   248S   11.871   8.516   26.014   1.00   0.00   0.440   0.00   0.00       ATOM   2264   CA   LYS   248S   13.261   7.613   24.629   1.00   0.00   0.158   9.40   4.00       ATOM   2265   HA   LYS   248S   13.151   7.684   23.547   1.00   0.00   0.053   0.00   0.00       ATOM   2266   CB   LYS   248S   14.268   8.657   25.116   1.00   0.00   −0.106   12.77   4.00       ATOM   2267   HB1   LYS   248S   15.222   8.466   24.625   1.00   0.00   0.053   0.00   0.00       ATOM   2268   HB2   LYS   248S   14.365   8.559   26.197   1.00   0.00   0.053   0.00   0.00       ATOM   2269   CG   LYS   248S   13.874   10.104   24.815   1.00   0.00   −0.106   12.77   4.00       ATOM   2270   HG1   LYS   248S   12.915   10.317   25.288   1.00   0.00   0.053   0.00   0.00       ATOM   2271   HG2   LYS   248S   13.791   10.232   23.735   1.00   0.00   0.053   0.00   0.00       ATOM   2272   CD   LYS   248S   14.945   11.036   25.369   1.00   0.00   −0.106   12.77   4.00       ATOM   2273   HD1   LYS   248S   15.927   10.871   24.925   1.00   0.00   0.053   0.00   0.00       ATOM   2274   HD2   LYS   248S   15.088   10.932   26.444   1.00   0.00   0.053   0.00   0.00       ATOM   2275   CE   LYS   248S   14.636   12.501   25.140   1.00   0.00   0.099   12.77   4.00       ATOM   2276   HE1   LYS   248S   13.672   12.743   25.587   1.00   0.00   0.053   0.00   0.00       ATOM   2277   HE2   LYS   248S   14.600   12.701   24.069   1.00   0.00   0.053   0.00   0.00       ATOM   2278   NZ   LYS   248S   15.711   13.346   25.774   1.00   0.00   −0.045   13.25   −39.20       ATOM   2279   HZ1   LYS   248S   15.501   14.342   25.618   1.00   0.00   0.280   0.00   0.00       ATOM   2280   HZ2   LYS   248S   15.745   13.156   26.786   1.00   0.00   0.280   0.00   0.00       ATOM   2281   HZ3   LYS   248S   16.622   13.117   25.351   1.00   0.00   0.280   0.00   0.00       ATOM   2282   C   LYS   248S   13.708   6.208   25.049   1.00   0.00   0.396   9.82   4.00       ATOM   2283   O   LYS   248S   13.255   5.698   26.075   1.00   0.00   −0.396   8.17   −17.40       ATOM   2284   N   GLU   249   14.601   5.588   24.280   1.00   0.00   −0.650   9.00   −17.40       ATOM   2285   HN   GLU   249   14.995   6.078   23.464   1.00   0.00   0.440   0.00   0.00       ATOM   2286   CA   GLU   249   15.030   4.221   24.576   1.00   0.00   0.158   9.40   4.00       ATOM   2287   HA   GLU   249   14.178   3.563   24.402   1.00   0.00   0.053   0.00   0.00       ATOM   2288   CB   GLU   249   16.104   3.755   23.577   1.00   0.00   −0.106   12.77   4.00       ATOM   2289   HB1   GLU   249   16.995   4.365   23.721   1.00   0.00   0.053   0.00   0.00       ATOM   2290   HB2   GLU   249   15.712   3.882   22.567   1.00   0.00   0.053   0.00   0.00       ATOM   2291   CG   GLU   249   16.516   2.266   23.742   1.00   0.00   −0.106   12.77   4.00       ATOM   2292   HG1   GLU   249   15.701   1.569   23.542   1.00   0.00   0.053   0.00   0.00       ATOM   2293   HG2   GLU   249   16.864   2.024   24.746   1.00   0.00   0.053   0.00   0.00       ATOM   2294   CD   GLU   249   17.659   1.842   22.798   1.00   0.00   0.399   9.82   4.00       ATOM   2295   OE1   GLU   249   17.425   1.664   21.581   1.00   0.00   −0.396   8.17   −18.95       ATOM   2296   OE2   GLU   249   18.804   1.697   23.276   1.00   0.00   −0.427   8.17   −18.95       ATOM   2297   HE2   GLU   249   19.457   1.424   22.527   1.00   0.00   0.424   0.00   0.00       ATOM   2298   C   GLU   249   15.519   3.940   25.993   1.00   0.00   0.396   9.82   4.00       ATOM   2299   O   GLU   249   15.109   2.958   26.593   1.00   0.00   −0.396   8.17   −17.40       ATOM   2300   N   GLN   250   16.398   4.776   26.531   1.00   0.00   −0.650   9.00   −17.40       ATOM   2301   HN   GLN   250   16.715   5.601   26.002   1.00   0.00   0.440   0.00   0.00       ATOM   2302   CA   GLN   250   16.913   4.524   27.871   1.00   0.00   0.158   9.40   4.00       ATOM   2303   HA   GLN   250   17.095   3.470   28.081   1.00   0.00   0.053   0.00   0.00       ATOM   2304   CB   GLN   250   18.293   5.177   28.048   1.00   0.00   −0.106   12.77   4.00       ATOM   2305   HB1   GLN   250   18.605   5.034   29.082   1.00   0.00   0.053   0.00   0.00       ATOM   2306   HB2   GLN   250   18.198   6.237   27.815   1.00   0.00   0.053   0.00   0.00       ATOM   2307   CG   GLN   250   19.398   4.607   27.152   1.00   0.00   −0.106   12.77   4.00       ATOM   2308   HG1   GLN   250   20.383   5.025   27.355   1.00   0.00   0.053   0.00   0.00       ATOM   2309   HG2   GLN   250   19.230   4.780   26.089   1.00   0.00   0.053   0.00   0.00       ATOM   2310   CD   GLN   250   19.574   3.093   27.285   1.00   0.00   0.396   9.82   4.00       ATOM   2311   OE1   GLN   250   19.674   2.550   28.396   1.00   0.00   −0.396   8.17   −17.40       ATOM   2312   NE2   GLN   250   19.625   2.406   26.148   1.00   0.00   −0.879   13.25   −17.40       ATOM   2313   HE2   GLN   250   19.537   2.895   25.246   1.00   0.00   0.440   0.00   0.00       ATOM   2314   HE2   GLN   250   19.751   1.384   26.169   1.00   0.00   0.440   0.00   0.00       ATOM   2315   C   GLN   250   15.979   4.990   28.990   1.00   0.00   0.396   9.82   4.00       ATOM   2316   O   GLN   250   16.310   4.860   30.172   1.00   0.00   −0.396   8.17   −17.40       ATOM   2317   N   MET   251   14.810   5.515   28.619   1.00   0.00   −0.650   9.00   −17.40       ATOM   2318   HN   MET   251   14.582   5.579   27.616   1.00   0.00   0.440   0.00   0.00       ATOM   2319   CA   MET   251   13.851   5.997   29.596   1.00   0.00   0.158   9.40   4.00       ATOM   2320   HA   MET   251   14.329   5.980   30.575   1.00   0.00   0.053   0.00   0.00       ATOM   2321   CB   MET   251   13.527   7.464   29.321   1.00   0.00   −0.106   12.77   4.00       ATOM   2322   HB1   MET   251   12.678   7.806   29.913   1.00   0.00   0.053   0.00   0.00       ATOM   2323   HB2   MET   251   13.276   7.631   28.273   1.00   0.00   0.053   0.00   0.00       ATOM   2324   CG   MET   251   14.722   8.385   29.658   1.00   0.00   −0.041   12.77   4.00       ATOM   2325   HG1   MET   251   15.568   8.089   29.038   1.00   0.00   0.053   0.00   0.00       ATOM   2326   HG2   MET   251   14.960   8.264   30.714   1.00   0.00   0.053   0.00   0.00       ATOM   2327   SD   MET   251   14.415   10.108   29.367   1.00   0.00   −0.130   16.39   −6.40       ATOM   2328   CE   MET   251   13.476   10.468   30.775   1.00   0.00   −0.094   16.15   4.00       ATOM   2329   HE1   MET   251   13.190   11.519   30.762   1.00   0.00   0.053   0.00   0.00       ATOM   2330   HE2   MET   251   12.579   9.848   30.782   1.00   0.00   0.053   0.00   0.00       ATOM   2331   HE3   MET   251   14.066   10.262   31.668   1.00   0.00   0.053   0.00   0.00       ATOM   2332   C   MET   251   12.566   5.184   29.706   1.00   0.00   0.396   9.82   4.00       ATOM   2333   O   MET   251   11.623   5.608   30.378   1.00   0.00   −0.396   8.17   −17.40       ATOM   2334   N   VAL   252   12.518   4.036   29.034   1.00   0.00   −0.650   9.00   −17.40       ATOM   2335   HN   VAL   252   13.323   3.754   28.457   1.00   0.00   0.440   0.00   0.00       ATOM   2336   CA   VAL   252   11.346   3.167   29.098   1.00   0.00   0.158   9.40   4.00       ATOM   2337   HA   VAL   252   10.677   3.561   29.862   1.00   0.00   0.053   0.00   0.00       ATOM   2338   CB   VAL   252   10.556   3.105   27.742   1.00   0.00   −0.053   9.40   4.00       ATOM   2339   HB   VAL   252   9.651   2.508   27.857   1.00   0.00   0.053   0.00   0.00       ATOM   2340   CG1   VAL   252   10.159   4.509   27.295   1.00   0.00   −0.159   16.15   4.00       ATOM   2341   HG1   VAL   252   9.612   4.450   26.354   1.00   0.00   0.053   0.00   0.00       ATOM   2342   HG1   VAL   252   9.525   4.967   28.054   1.00   0.00   0.053   0.00   0.00       ATOM   2343   HG1   VAL   252   11.055   5.113   27.156   1.00   0.00   0.053   0.00   0.00       ATOM   2344   CG2   VAL   252   11.403   2.430   26.653   1.00   0.00   −0.159   16.15   4.00       ATOM   2345   HG2   VAL   252   10.838   2.396   25.721   1.00   0.00   0.053   0.00   0.00       ATOM   2346   HG2   VAL   252   12.320   2.998   26.501   1.00   0.00   0.053   0.00   0.00       ATOM   2347   HG2   VAL   252   11.652   1.415   26.962   1.00   0.00   0.053   0.00   0.00       ATOM   2348   C   VAL   252   11.823   1.760   29.461   1.00   0.00   0.396   9.82   4.00       ATOM   2349   O   VAL   252   12.972   1.388   29.156   1.00   0.00   −0.396   8.17   −17.40       ATOM   2350   N   ASP   253P   10.942   0.996   30.111   1.00   0.00   −0.650   9.00   −17.40       ATOM   2351   HN   ASP   253P   10.019   1.398   30.327   1.00   0.00   0.440   0.00   0.00       ATOM   2352   CA   ASP   253P   11.211   −0.386   30.536   1.00   0.00   0.158   9.40   4.00       ATOM   2353   HA   ASP   253P   12.275   −0.511   30.736   1.00   0.00   0.053   0.00   0.00       ATOM   2354   CB   ASP   253P   10.422   −0.693   31.816   1.00   0.00   −0.336   12.77   4.00       ATOM   2355   HB1   ASP   253P   9.345   −0.739   31.650   1.00   0.00   0.053   0.00   0.00       ATOM   2356   HB2   ASP   253P   10.570   0.054   32.595   1.00   0.00   0.053   0.00   0.00       ATOM   2357   CG   ASP   253P   10.804   −2.027   32.442   1.00   0.00   0.297   9.82   4.00       ATOM   2358   OD1   ASP   253P   11.407   −2.881   31.753   1.00   0.00   −0.534   8.17   −18.95       ATOM   2359   OD2   ASP   253P   10.487   −2.230   33.635   1.00   0.00   −0.534   8.17   −18.95       ATOM   2360   C   ASP   253P   10.790   −1.363   29.429   1.00   0.00   0.396   9.82   4.00       ATOM   2361   O   ASP   253P   9.592   −1.666   29.263   1.00   0.00   −0.396   8.17   −17.40       ATOM   2362   N   SER   254   11.773   −1.870   28.688   1.00   0.00   −0.650   9.00   −17.40       ATOM   2363   HN   SER   254   12.746   −1.604   28.894   1.00   0.00   0.440   0.00   0.00       ATOM   2364   CA   SER   254   11.505   −2.794   27.589   1.00   0.00   0.158   9.40   4.00       ATOM   2365   HA   SER   254   10.800   −2.318   26.906   1.00   0.00   0.053   0.00   0.00       ATOM   2366   CB   SER   254   12.791   −3.050   26.796   1.00   0.00   0.007   12.77   4.00       ATOM   2367   HB1   SER   254   13.130   −2.140   26.301   1.00   0.00   0.053   0.00   0.00       ATOM   2368   HB2   SER   254   12.631   −3.809   26.030   1.00   0.00   0.053   0.00   0.00       ATOM   2369   OG   SER   254   13.828   −3.498   27.647   1.00   0.00   −0.537   11.04   −17.40       ATOM   2370   HG   SER   254   13.772   −3.001   28.547   1.00   0.00   0.424   0.00   0.00       ATOM   2371   C   SER   254   10.903   −4.125   28.021   1.00   0.00   0.396   9.82   4.00       ATOM   2372   O   SER   254   10.421   −4.887   27.182   1.00   0.00   −0.396   8.17   −17.40       ATOM   2373   N   SER   255   10.930   −4.405   29.323   1.00   0.00   −0.650   9.00   −17.40       ATOM   2374   HN   SER   255   11.344   −3.725   29.977   1.00   0.00   0.440   0.00   0.00       ATOM   2375   CA   SER   255   10.382   −5.660   29.842   1.00   0.00   0.158   9.40   4.00       ATOM   2376   HA   SER   255   10.462   −6.442   29.087   1.00   0.00   0.053   0.00   0.00       ATOM   2377   CB   SER   255   11.165   −6.152   31.069   1.00   0.00   0.007   12.77   4.00       ATOM   2378   HB1   SER   255   12.241   −6.034   30.941   1.00   0.00   0.053   0.00   0.00       ATOM   2379   HB2   SER   255   10.985   −7.207   31.272   1.00   0.00   0.053   0.00   0.00       ATOM   2380   OG   SER   255   10.811   −5.441   32.247   1.00   0.00   −0.537   11.04   −17.40       ATOM   2381   HG   SER   255   11.211   −4.492   32.209   1.00   0.00   0.424   0.00   0.00       ATOM   2382   C   SER   255   8.912   −5.476   30.209   1.00   0.00   0.396   9.82   4.00       ATOM   2383   O   SER   255   8.248   −6.420   30.659   1.00   0.00   −0.396   8.17   −17.40       ATOM   2384   N   LYS   256S   8.402   −4.257   30.022   1.00   0.00   −0.650   9.00   −17.40       ATOM   2385   HN   LYS   256S   9.013   −3.501   29.680   1.00   0.00   0.440   0.00   0.00       ATOM   2386   CA   LYS   256S   6.985   −3.969   30.293   1.00   0.00   0.158   9.40   4.00       ATOM   2387   HA   LYS   256S   6.446   −4.891   30.510   1.00   0.00   0.053   0.00   0.00       ATOM   2388   CB   LYS   256S   6.843   −3.047   31.504   1.00   0.00   −0.106   12.77   4.00       ATOM   2389   HB1   LYS   256S   5.804   −2.720   31.562   1.00   0.00   0.053   0.00   0.00       ATOM   2390   HB2   LYS   256S   7.508   −2.195   31.362   1.00   0.00   0.053   0.00   0.00       ATOM   2391   CG   LYS   256S   7.202   −3.696   32.864   1.00   0.00   −0.106   12.77   4.00       ATOM   2392   HG1   LYS   256S   7.191   −2.978   33.684   1.00   0.00   0.053   0.00   0.00       ATOM   2393   HG2   LYS   256S   8.195   −4.144   32.862   1.00   0.00   0.053   0.00   0.00       ATOM   2394   CD   LYS   256S   6.221   −4.819   33.259   1.00   0.00   −0.106   12.77   4.00       ATOM   2395   HD1   LYS   256S   6.527   −5.311   34.182   1.00   0.00   0.053   0.00   0.00       ATOM   2396   HD2   LYS   256S   6.159   −5.585   32.486   1.00   0.00   0.053   0.00   0.00       ATOM   2397   CE   LYS   256S   4.799   −4.274   33.480   1.00   0.00   0.099   12.77   4.00       ATOM   2398   HE1   LYS   256S   4.404   −3.795   32.583   1.00   0.00   0.053   0.00   0.00       ATOM   2399   HE2   LYS   256S   4.768   −3.531   34.277   1.00   0.00   0.053   0.00   0.00       ATOM   2400   NZ   LYS   256S   3.842   −5.356   33.855   1.00   0.00   −0.045   13.25   −39.20       ATOM   2401   HZ1   LYS   256S   2.904   −4.952   33.994   1.00   0.00   0.280   0.00   0.00       ATOM   2402   HZ2   LYS   256S   3.805   −6.058   33.102   1.00   0.00   0.280   0.00   0.00       ATOM   2403   HZ3   LYS   256S   4.155   −5.804   34.727   1.00   0.00   0.280   0.00   0.00       ATOM   2404   C   LYS   256S   6.337   −3.299   29.078   1.00   0.00   0.396   9.82   4.00       ATOM   2405   O   LYS   256S   5.740   −2.239   29.201   1.00   0.00   −0.396   8.17   −17.40       ATOM   2406   N   PRO   257   6.415   −3.920   27.889   1.00   0.00   −0.422   9.00   −17.40       ATOM   2407   CD   PRO   257   6.890   −5.261   27.482   1.00   0.00   0.105   12.77   4.00       ATOM   2408   HD1   PRO   257   6.549   −6.027   28.178   1.00   0.00   0.053   0.00   0.00       ATOM   2409   HD2   PRO   257   7.978   −5.300   27.451   1.00   0.00   0.053   0.00   0.00       ATOM   2410   CA   PRO   257   5.780   −3.209   26.777   1.00   0.00   0.158   9.40   4.00       ATOM   2411   HA   PRO   257   6.170   −2.191   26.753   1.00   0.00   0.053   0.00   0.00       ATOM   2412   CB   PRO   257   6.259   −3.987   25.560   1.00   0.00   −0.106   12.77   4.00       ATOM   2413   HB1   PRO   257   7.247   −3.656   25.240   1.00   0.00   0.053   0.00   0.00       ATOM   2414   HB2   PRO   257   5.581   −3.859   24.715   1.00   0.00   0.053   0.00   0.00       ATOM   2415   CG   PRO   257   6.269   −5.434   26.089   1.00   0.00   −0.106   12.77   4.00       ATOM   2416   HG1   PRO   257   6.863   −6.086   25.449   1.00   0.00   0.053   0.00   0.00       ATOM   2417   HG2   PRO   257   5.261   −5.847   26.133   1.00   0.00   0.053   0.00   0.00       ATOM   2418   C   PRO   257   4.254   −3.119   26.876   1.00   0.00   0.396   9.82   4.00       ATOM   2419   O   PRO   257   3.606   −2.371   26.114   1.00   0.00   −0.396   8.17   −17.40       ATOM   2420   N   GLU   258   3.675   −3.848   27.829   1.00   0.00   −0.650   9.00   −17.40       ATOM   2421   HN   GLU   258   4.259   −4.414   28.460   1.00   0.00   0.440   0.00   0.00       ATOM   2422   CA   GLU   258   2.226   −3.856   27.992   1.00   0.00   0.158   9.40   4.00       ATOM   2423   HA   GLU   258   1.704   −3.685   27.050   1.00   0.00   0.053   0.00   0.00       ATOM   2424   CB   GLU   258   1.753   −5.235   28.507   1.00   0.00   −0.106   12.77   4.00       ATOM   2425   HB1   GLU   258   2.284   −6.005   27.948   1.00   0.00   0.053   0.00   0.00       ATOM   2426   HB2   GLU   258   0.678   −5.308   28.340   1.00   0.00   0.053   0.00   0.00       ATOM   2427   CG   GLU   258   2.006   −5.497   30.010   1.00   0.00   −0.106   12.77   4.00       ATOM   2428   HG1   GLU   258   1.236   −6.178   30.372   1.00   0.00   0.053   0.00   0.00       ATOM   2429   HG2   GLU   258   1.954   −4.544   30.536   1.00   0.00   0.053   0.00   0.00       ATOM   2430   CD   GLU   258   3.374   −6.129   30.323   1.00   0.00   0.399   9.82   4.00       ATOM   2431   OE1   GLU   258   4.344   −5.931   29.558   1.00   0.00   −0.396   8.17   −18.95       ATOM   2432   OE2   GLU   258   3.485   −6.813   31.360   1.00   0.00   −0.427   8.17   −18.95       ATOM   2433   HE2   GLU   258   4.454   −7.150   31.447   1.00   0.00   0.424   0.00   0.00       ATOM   2434   C   GLU   258   1.748   −2.773   28.959   1.00   0.00   0.396   9.82   4.00       ATOM   2435   O   GLU   258   0.563   −2.454   29.007   1.00   0.00   −0.396   8.17   −17.40       ATOM   2436   N   LEU   259   2.673   −2.199   29.717   1.00   0.00   −0.650   9.00   −17.40       ATOM   2437   HN   LEU   259   3.661   −2.461   29.599   1.00   0.00   0.440   0.00   0.00       ATOM   2438   CA   LEU   259   2.306   −1.196   30.720   1.00   0.00   0.158   9.40   4.00       ATOM   2439   HA   LEU   259   1.564   −1.637   31.386   1.00   0.00   0.053   0.00   0.00       ATOM   2440   CB   LEU   259   3.517   −0.860   31.581   1.00   0.00   −0.106   12.77   4.00       ATOM   2441   HB1   LEU   259   4.256   −0.364   30.952   1.00   0.00   0.053   0.00   0.00       ATOM   2442   HB2   LEU   259   3.917   −1.789   31.985   1.00   0.00   0.053   0.00   0.00       ATOM   2443   CG   LEU   259   3.215   0.066   32.759   1.00   0.00   −0.053   9.40   4.00       ATOM   2444   HG   LEU   259   2.875   1.035   32.395   1.00   0.00   0.053   0.00   0.00       ATOM   2445   CD1   LEU   259   2.127   −0.539   33.634   1.00   0.00   −0.159   16.15   4.00       ATOM   2446   HD1   LEU   259   1.919   0.128   34.470   1.00   0.00   0.053   0.00   0.00       ATOM   2447   HD1   LEU   259   1.220   −0.675   33.045   1.00   0.00   0.053   0.00   0.00       ATOM   2448   HD1   LEU   259   2.461   −1.504   34.014   1.00   0.00   0.053   0.00   0.00       ATOM   2449   CD2   LEU   259   4.491   0.289   33.530   1.00   0.00   −0.159   16.15   4.00       ATOM   2450   HD2   LEU   259   4.294   0.948   34.375   1.00   0.00   0.053   0.00   0.00       ATOM   2451   HD2   LEU   259   4.867   −0.666   33.895   1.00   0.00   0.053   0.00   0.00       ATOM   2452   HD2   LEU   259   5.234   0.746   32.878   1.00   0.00   0.053   0.00   0.00       ATOM   2453   C   LEU   259   1.706   0.088   30.157   1.00   0.00   0.396   9.82   4.00       ATOM   2454   O   LEU   259   2.291   0.725   29.282   1.00   0.00   −0.396   8.17   −17.40       ATOM   2455   N   LEU   260   0.528   0.463   30.652   1.00   0.00   −0.650   9.00   −17.40       ATOM   2456   HN   LEU   260   0.071   −0.123   31.365   1.00   0.00   0.440   0.00   0.00       ATOM   2457   CA   LEU   260   −0.132   1.690   30.204   1.00   0.00   0.158   9.40   4.00       ATOM   2458   HA   LEU   260   0.476   2.185   29.447   1.00   0.00   0.053   0.00   0.00       ATOM   2459   CB   LEU   260   −1.506   1.394   29.575   1.00   0.00   −0.106   12.77   4.00       ATOM   2460   HB1   LEU   260   −1.901   2.326   29.171   1.00   0.00   0.053   0.00   0.00       ATOM   2461   HB2   LEU   260   −2.158   1.002   30.355   1.00   0.00   0.053   0.00   0.00       ATOM   2462   CG   LEU   260   −1.492   0.380   28.444   1.00   0.00   −0.053   9.40   4.00       ATOM   2463   HG   LEU   260   −1.066   −0.558   28.800   1.00   0.00   0.053   0.00   0.00       ATOM   2464   CD1   LEU   260   −2.931   0.135   27.954   1.00   0.00   −0.159   16.15   4.00       ATOM   2465   HD1   LEU   260   −2.920   −0.592   27.142   1.00   0.00   0.053   0.00   0.00       ATOM   2466   HD1   LEU   260   −3.535   −0.247   28.776   1.00   0.00   0.053   0.00   0.00       ATOM   2467   HD1   LEU   260   −3.357   1.071   27.595   1.00   0.00   0.053   0.00   0.00       ATOM   2468   CD2   LEU   260   −0.608   0.909   27.308   1.00   0.00   −0.159   16.15   4.00       ATOM   2469   HD2   LEU   260   −0.592   0.186   26.492   1.00   0.00   0.053   0.00   0.00       ATOM   2470   HD2   LEU   260   −1.008   1.856   26.946   1.00   0.00   0.053   0.00   0.00       ATOM   2471   HD2   LEU   260   0.406   1.060   27.677   1.00   0.00   0.053   0.00   0.00       ATOM   2472   C   LEU   260   −0.325   2.638   31.383   1.00   0.00   0.396   9.82   4.00       ATOM   2473   O   LEU   260   −0.217   2.222   32.547   1.00   0.00   −0.396   8.17   −17.40       ATOM   2474   N   TYR   261   −0.619   3.904   31.061   1.00   0.00   −0.650   9.00   −17.40       ATOM   2475   HN   TYR   261   −0.710   4.142   30.063   1.00   0.00   0.440   0.00   0.00       ATOM   2476   CA   TYR   261   −0.817   4.967   32.044   1.00   0.00   0.158   9.40   4.00       ATOM   2477   HA   TYR   261   −1.092   4.583   33.026   1.00   0.00   0.053   0.00   0.00       ATOM   2478   CB   TYR   261   0.445   5.833   32.161   1.00   0.00   −0.106   12.77   4.00       ATOM   2479   HB1   TYR   261   0.248   6.597   32.913   1.00   0.00   0.053   0.00   0.00       ATOM   2480   HB2   TYR   261   0.629   6.276   31.182   1.00   0.00   0.053   0.00   0.00       ATOM   2481   CG   TYR   261   1.735   5.144   32.573   1.00   0.00   0.000   7.26   0.60       ATOM   2482   CD1   TYR   261   2.511   4.445   31.654   1.00   0.00   −0.127   10.80   0.60       ATOM   2483   HD1   TYR   261   2.165   4.341   30.625   1.00   0.00   0.127   0.00   0.00       ATOM   2484   CE1   TYR   261   3.737   3.870   32.037   1.00   0.00   −0.127   10.80   0.60       ATOM   2485   HE1   TYR   261   4.344   3.328   31.311   1.00   0.00   0.127   0.00   0.00       ATOM   2486   CD2   TYR   261   2.202   5.250   33.882   1.00   0.00   −0.127   10.80   0.60       ATOM   2487   HD2   TYR   261   1.604   5.789   34.617   1.00   0.00   0.127   0.00   0.00       ATOM   2488   CE2   TYR   261   3.397   4.691   34.270   1.00   0.00   −0.127   10.80   0.60       ATOM   2489   HE2   TYR   261   3.738   4.792   35.300   1.00   0.00   0.127   0.00   0.00       ATOM   2490   CZ   TYR   261   4.162   4.002   33.352   1.00   0.00   0.026   7.26   0.60       ATOM   2491   OH   TYR   261   5.337   3.425   33.776   1.00   0.00   −0.451   10.94   −17.40       ATOM   2492   HH   TYR   261   5.223   3.082   34.741   1.00   0.00   0.424   0.00   0.00       ATOM   2493   C   TYR   261   −1.925   5.941   31.641   1.00   0.00   0.396   9.82   4.00       ATOM   2494   O   TYR   261   −2.400   5.940   30.503   1.00   0.00   −0.396   8.17   −17.40       ATOM   2495   N   ARG   262G   −2.298   6.799   32.590   1.00   0.00   −0.650   9.00   −17.40       ATOM   2496   HN   ARG   262G   −1.904   6.692   33.535   1.00   0.00   0.440   0.00   0.00       ATOM   2497   CA   ARG   262G   −3.240   7.882   32.343   1.00   0.00   0.158   9.40   4.00       ATOM   2498   HA   ARG   262G   −3.779   7.731   31.408   1.00   0.00   0.053   0.00   0.00       ATOM   2499   CB   ARG   262G   −4.244   8.052   33.510   1.00   0.00   −0.106   12.77   4.00       ATOM   2500   HB1   ARG   262G   −4.715   9.029   33.409   1.00   0.00   0.053   0.00   0.00       ATOM   2501   HB2   ARG   262G   −3.688   7.982   34.445   1.00   0.00   0.053   0.00   0.00       ATOM   2502   CG   ARG   262G   −5.377   7.001   33.571   1.00   0.00   −0.106   12.77   4.00       ATOM   2503   HG1   ARG   262G   −4.977   5.993   33.688   1.00   0.00   0.053   0.00   0.00       ATOM   2504   HG2   ARG   262G   −5.977   7.012   32.661   1.00   0.00   0.053   0.00   0.00       ATOM   2505   CD   ARG   262G   −6.332   7.268   34.766   1.00   0.00   0.374   12.77   4.00       ATOM   2506   HD1   ARG   262G   −5.802   7.478   35.695   1.00   0.00   0.053   0.00   0.00       ATOM   2507   HD2   ARG   262G   −6.987   6.424   34.984   1.00   0.00   0.053   0.00   0.00       ATOM   2508   NE   ARG   262G   −7.220   8.415   34.545   1.00   0.00   −0.819   9.00   −24.67       ATOM   2509   HE   ARG   262G   −6.838   9.357   34.707   1.00   0.00   0.407   0.00   0.00       ATOM   2510   CZ   ARG   262G   −8.491   8.316   34.147   1.00   0.00   0.796   6.95   4.00       ATOM   2511   NH1   ARG   262G   −9.038   7.124   33.922   1.00   0.00   −0.746   9.00   −24.67       ATOM   2512   HH1   ARG   262G   −10.019   7.057   33.615   1.00   0.00   0.407   0.00   0.00       ATOM   2513   HH1   ARG   262G   −8.480   6.268   34.054   1.00   0.00   0.407   0.00   0.00       ATOM   2514   NH2   ARG   262G   −9.224   9.411   33.971   1.00   0.00   −0.746   9.00   −24.67       ATOM   2515   HH2   ARG   262G   −10.203   9.330   33.664   1.00   0.00   0.407   0.00   0.00       ATOM   2516   HH2   ARG   262G   −8.812   10.339   34.141   1.00   0.00   0.407   0.00   0.00       ATOM   2517   C   ARG   262G   −2.318   9.119   32.290   1.00   0.00   0.396   9.82   4.00       ATOM   2518   O   ARG   262G   −1.275   9.140   32.968   1.00   0.00   −0.396   8.17   −17.40       ATOM   2519   N   THR   263   −2.665   10.114   31.466   1.00   0.00   −0.650   9.00   −17.40       ATOM   2520   HN   THR   263   −3.487   9.990   30.858   1.00   0.00   0.440   0.00   0.00       ATOM   2521   CA   THR   263   −1.912   11.385   31.395   1.00   0.00   0.158   9.40   4.00       ATOM   2522   HA   THR   263   −1.366   11.577   32.319   1.00   0.00   0.053   0.00   0.00       ATOM   2523   CB   THR   263   −0.856   11.436   30.258   1.00   0.00   0.060   9.40   4.00       ATOM   2524   HB   THR   263   −0.091   10.671   30.396   1.00   0.00   0.053   0.00   0.00       ATOM   2525   OG1   THR   263   −0.248   12.740   30.256   1.00   0.00   −0.537   11.04   −17.40       ATOM   2526   HG1   THR   263   0.777   12.641   30.257   1.00   0.00   0.424   0.00   0.00       ATOM   2527   CG2   THR   263   −1.497   11.208   28.906   1.00   0.00   −0.159   16.15   4.00       ATOM   2528   HG2   THR   263   −0.733   11.249   28.129   1.00   0.00   0.053   0.00   0.00       ATOM   2529   HG2   THR   263   −1.976   10.229   28.891   1.00   0.00   0.053   0.00   0.00       ATOM   2530   HG2   THR   263   −2.243   11.980   28.722   1.00   0.00   0.053   0.00   0.00       ATOM   2531   C   THR   263   −2.845   12.576   31.157   1.00   0.00   0.396   9.82   4.00       ATOM   2532   O   THR   263   −3.781   12.498   30.348   1.00   0.00   −0.396   8.17   −17.40       ATOM   2533   N   ASP   264P   −2.577   13.678   31.861   1.00   0.00   −0.650   9.00   −17.40       ATOM   2534   HN   ASP   264P   −1.789   13.659   32.524   1.00   0.00   0.440   0.00   0.00       ATOM   2535   CA   ASP   264P   −3.355   14.914   31.731   1.00   0.00   0.158   9.40   4.00       ATOM   2536   HA   ASP   264P   −4.408   14.655   31.623   1.00   0.00   0.053   0.00   0.00       ATOM   2537   CB   ASP   264P   −3.162   15.796   32.978   1.00   0.00   −0.336   12.77   4.00       ATOM   2538   HB1   ASP   264P   −3.551   16.805   32.844   1.00   0.00   0.053   0.00   0.00       ATOM   2539   HB2   ASP   264P   −2.113   15.912   33.253   1.00   0.00   0.053   0.00   0.00       ATOM   2540   CG   ASP   264P   −3.857   15.238   34.203   1.00   0.00   0.297   9.82   4.00       ATOM   2541   OD1   ASP   264P   −3.262   15.286   35.307   1.00   0.00   −0.534   8.17   −18.95       ATOM   2542   OD2   ASP   264P   −5.012   14.774   34.066   1.00   0.00   −0.534   8.17   −18.95       ATOM   2543   C   ASP   264P   −2.871   15.671   30.500   1.00   0.00   0.396   9.82   4.00       ATOM   2544   O   ASP   264P   −3.581   16.531   29.953   1.00   0.00   −0.396   8.17   −17.40       ATOM   2545   N   PHE   265   −1.663   15.335   30.058   1.00   0.00   −0.650   9.00   −17.40       ATOM   2546   HN   PHE   265   −1.142   14.598   30.555   1.00   0.00   0.440   0.00   0.00       ATOM   2547   CA   PHE   265   −1.044   15.969   28.894   1.00   0.00   0.158   9.40   4.00       ATOM   2548   HA   PHE   265   −1.354   17.009   28.797   1.00   0.00   0.053   0.00   0.00       ATOM   2549   CB   PHE   265   0.495   15.978   29.053   1.00   0.00   −0.106   12.77   4.00       ATOM   2550   HB1   PHE   265   0.863   14.966   28.880   1.00   0.00   0.053   0.00   0.00       ATOM   2551   HB2   PHE   265   0.733   16.305   30.065   1.00   0.00   0.053   0.00   0.00       ATOM   2552   CG   PHE   265   1.214   16.907   28.082   1.00   0.00   0.000   7.26   0.60       ATOM   2553   CD1   PHE   265   1.598   18.185   28.468   1.00   0.00   −0.127   10.80   0.60       ATOM   2554   HD1   PHE   265   1.393   18.521   29.484   1.00   0.00   0.127   0.00   0.00       ATOM   2555   CD2   PHE   265   1.492   16.499   26.772   1.00   0.00   −0.127   10.80   0.60       ATOM   2556   HD2   PHE   265   1.202   15.499   26.448   1.00   0.00   0.127   0.00   0.00       ATOM   2557   CE1   PHE   265   2.241   19.046   27.578   1.00   0.00   −0.127   10.80   0.60       ATOM   2558   HE1   PHE   265   2.533   20.046   27.898   1.00   0.00   0.127   0.00   0.00       ATOM   2559   CE2   PHE   265   2.133   17.351   25.876   1.00   0.00   −0.127   10.80   0.60       ATOM   2560   HE2   PHE   265   2.338   17.015   24.859   1.00   0.00   0.127   0.00   0.00       ATOM   2561   CZ   PHE   265   2.509   18.620   26.272   1.00   0.00   −0.127   10.80   0.60       ATOM   2562   HZ   PHE   265   3.011   19.286   25.571   1.00   0.00   0.127   0.00   0.00       ATOM   2563   C   PHE   265   −1.431   15.244   27.588   1.00   0.00   0.396   9.82   4.00       ATOM   2564   O   PHE   265   −1.010   14.090   27.334   1.00   0.00   −0.396   8.17   −17.40       ATOM   2565   N   PHE   266   −2.237   15.927   26.766   1.00   0.00   −0.650   9.00   −17.40       ATOM   2566   HN   PHE   266   −2.554   16.864   27.052   1.00   0.00   0.440   0.00   0.00       ATOM   2567   CA   PHE   266   −2.688   15.396   25.473   1.00   0.00   0.158   9.40   4.00       ATOM   2568   HA   PHE   266   −3.193   14.443   25.632   1.00   0.00   0.053   0.00   0.00       ATOM   2569   CB   PHE   266   −3.664   16.378   24.813   1.00   0.00   −0.106   12.77   4.00       ATOM   2570   HB1   PHE   266   −3.267   17.389   24.721   1.00   0.00   0.053   0.00   0.00       ATOM   2571   HB2   PHE   266   −4.602   16.488   25.355   1.00   0.00   0.053   0.00   0.00       ATOM   2572   CG   PHE   266   −4.061   15.982   23.416   1.00   0.00   0.000   7.26   0.60       ATOM   2573   CD1   PHE   266   −4.788   14.812   23.195   1.00   0.00   −0.127   10.80   0.60       ATOM   2574   HD1   PHE   266   −5.095   14.204   24.046   1.00   0.00   0.127   0.00   0.00       ATOM   2575   CD2   PHE   266   −3.677   16.746   22.324   1.00   0.00   −0.127   10.80   0.60       ATOM   2576   HD2   PHE   266   −3.111   17.664   22.480   1.00   0.00   0.127   0.00   0.00       ATOM   2577   CE1   PHE   266   −5.128   14.406   21.907   1.00   0.00   −0.127   10.80   0.60       ATOM   2578   HE1   PHE   266   −5.695   13.488   21.752   1.00   0.00   0.127   0.00   0.00       ATOM   2579   CE2   PHE   266   −4.009   16.349   21.024   1.00   0.00   −0.127   10.80   0.60       ATOM   2580   HE2   PHE   266   −3.696   16.954   20.173   1.00   0.00   0.127   0.00   0.00       ATOM   2581   CZ   PHE   266   −4.738   15.182   20.816   1.00   0.00   −0.127   10.80   0.60       ATOM   2582   HZ   PHE   266   −5.003   14.875   19.804   1.00   0.00   0.127   0.00   0.00       ATOM   2583   C   PHE   266   −1.468   15.189   24.556   1.00   0.00   0.396   9.82   4.00       ATOM   2584   O   PHE   266   −0.809   16.171   24.150   1.00   0.00   −0.396   8.17   −17.40       ATOM   2585   N   PRO   267   −1.155   13.928   24.193   1.00   0.00   −0.422   9.00   −17.40       ATOM   2586   CD   PRO   267   −1.655   12.666   24.769   1.00   0.00   0.105   12.77   4.00       ATOM   2587   HD1   PRO   267   −2.328   12.151   24.083   1.00   0.00   0.053   0.00   0.00       ATOM   2588   HD2   PRO   267   −2.204   12.838   25.694   1.00   0.00   0.053   0.00   0.00       ATOM   2589   CA   PRO   267   0.015   13.667   23.324   1.00   0.00   0.158   9.40   4.00       ATOM   2590   HA   PRO   267   0.776   14.408   23.567   1.00   0.00   0.053   0.00   0.00       ATOM   2591   CB   PRO   267   0.433   12.239   23.704   1.00   0.00   −0.106   12.77   4.00       ATOM   2592   HB1   PRO   267   1.509   12.298   23.866   1.00   0.00   0.053   0.00   0.00       ATOM   2593   HB2   PRO   267   0.152   11.629   22.845   1.00   0.00   0.053   0.00   0.00       ATOM   2594   CG   PRO   267   −0.376   11.918   24.989   1.00   0.00   −0.106   12.77   4.00       ATOM   2595   HG1   PRO   267   0.149   12.259   25.881   1.00   0.00   0.053   0.00   0.00       ATOM   2596   HG2   PRO   267   −0.542   10.845   25.092   1.00   0.00   0.053   0.00   0.00       ATOM   2597   C   PRO   267   −0.202   13.744   21.812   1.00   0.00   0.396   9.82   4.00       ATOM   2598   O   PRO   267   0.730   14.023   21.069   1.00   0.00   −0.396   8.17   −17.40       ATOM   2599   N   GLY   268   −1.421   13.473   21.363   1.00   0.00   −0.650   9.00   −17.40       ATOM   2600   HN   GLY   268   −2.180   13.260   22.025   1.00   0.00   0.440   0.00   0.00       ATOM   2601   CA   GLY   268   −1.680   13.478   19.933   1.00   0.00   0.105   9.40   4.00       ATOM   2602   HA1   GLY   268   −1.359   14.457   19.579   1.00   0.00   0.053   0.00   0.00       ATOM   2603   HA2   GLY   268   −2.753   13.317   19.827   1.00   0.00   0.053   0.00   0.00       ATOM   2604   C   GLY   268   −0.852   12.341   19.362   1.00   0.00   0.396   9.82   4.00       ATOM   2605   O   GLY   268   −0.775   11.251   19.957   1.00   0.00   −0.396   8.17   −17.40       ATOM   2606   N   LEU   269   −0.229   12.594   18.215   1.00   0.00   −0.650   9.00   −17.40       ATOM   2607   HN   LEU   269   −0.364   13.518   17.780   1.00   0.00   0.440   0.00   0.00       ATOM   2608   CA   LEU   269   0.639   11.631   17.536   1.00   0.00   0.158   9.40   4.00       ATOM   2609   HA   LEU   269   0.735   11.937   16.494   1.00   0.00   0.053   0.00   0.00       ATOM   2610   CB   LEU   269   2.055   11.736   18.134   1.00   0.00   −0.106   12.77   4.00       ATOM   2611   HB1   LEU   269   2.710   11.034   17.618   1.00   0.00   0.053   0.00   0.00       ATOM   2612   HB2   LEU   269   2.010   11.492   19.195   1.00   0.00   0.053   0.00   0.00       ATOM   2613   CG   LEU   269   2.575   13.180   17.945   1.00   0.00   −0.053   9.40   4.00       ATOM   2614   HG   LEU   269   1.839   13.915   18.270   1.00   0.00   0.053   0.00   0.00       ATOM   2615   CD1   LEU   269   3.852   13.426   18.748   1.00   0.00   −0.159   16.15   4.00       ATOM   2616   HD1   LEU   269   4.188   14.450   18.591   1.00   0.00   0.053   0.00   0.00       ATOM   2617   HD1   LEU   269   3.651   13.268   19.807   1.00   0.00   0.053   0.00   0.00       ATOM   2618   HD1   LEU   269   4.627   12.734   18.418   1.00   0.00   0.053   0.00   0.00       ATOM   2619   CD2   LEU   269   2.796   13.431   16.456   1.00   0.00   −0.159   16.15   4.00       ATOM   2620   HD2   LEU   269   3.163   14.446   16.308   1.00   0.00   0.053   0.00   0.00       ATOM   2621   HD2   LEU   269   3.528   12.721   16.072   1.00   0.00   0.053   0.00   0.00       ATOM   2622   HD2   LEU   269   1.854   13.304   15.922   1.00   0.00   0.053   0.00   0.00       ATOM   2623   C   LEU   269   0.132   10.181   17.544   1.00   0.00   0.396   9.82   4.00       ATOM   2624   O   LEU   269   0.760   9.291   18.104   1.00   0.00   −0.396   8.17   −17.40       ATOM   2625   N   GLY   270   −0.980   9.948   16.850   1.00   0.00   −0.650   9.00   −17.40       ATOM   2626   HN   GLY   270   −1.422   10.718   16.328   1.00   0.00   0.440   0.00   0.00       ATOM   2627   CA   GLY   270   −1.579   8.628   16.816   1.00   0.00   0.105   9.40   4.00       ATOM   2628   HA1   GLY   270   −0.740   7.942   16.941   1.00   0.00   0.053   0.00   0.00       ATOM   2629   HA2   GLY   270   −2.055   8.568   15.837   1.00   0.00   0.053   0.00   0.00       ATOM   2630   C   GLY   270   −2.557   8.622   17.978   1.00   0.00   0.396   9.82   4.00       ATOM   2631   O   GLY   270   −2.222   8.170   19.077   1.00   0.00   −0.396   8.17   −17.40       ATOM   2632   N   TRP   271   −3.765   9.131   17.753   1.00   0.00   −0.650   9.00   −17.40       ATOM   2633   HN   TRP   271   −4.013   9.484   16.817   1.00   0.00   0.440   0.00   0.00       ATOM   2634   CA   TRP   271   −4.739   9.186   18.843   1.00   0.00   0.158   9.40   4.00       ATOM   2635   HA   TRP   271   −4.468   8.425   19.575   1.00   0.00   0.053   0.00   0.00       ATOM   2636   CB   TRP   271   −4.672   10.528   19.575   1.00   0.00   −0.106   12.77   4.00       ATOM   2637   HB1   TRP   271   −3.666   10.646   19.979   1.00   0.00   0.053   0.00   0.00       ATOM   2638   HB2   TRP   271   −5.410   10.516   20.377   1.00   0.00   0.053   0.00   0.00       ATOM   2639   CG   TRP   271   −4.958   11.724   18.713   1.00   0.00   0.000   7.26   0.60       ATOM   2640   CD2   TRP   271   −6.109   12.576   18.778   1.00   0.00   0.000   6.80   0.60       ATOM   2641   CE2   TRP   271   −5.923   13.603   17.819   1.00   0.00   −0.050   6.80   0.60       ATOM   2642   CD1   TRP   271   −4.144   12.253   17.737   1.00   0.00   −0.177   10.80   0.60       ATOM   2643   HD1   TRP   271   −3.182   11.838   17.433   1.00   0.00   0.127   0.00   0.00       ATOM   2644   NE1   TRP   271   −4.719   13.378   17.203   1.00   0.00   −0.292   9.00   −17.40       ATOM   2645   HE1   TRP   271   −4.311   13.960   16.458   1.00   0.00   0.393   0.00   0.00       ATOM   2646   CE3   TRP   271   −7.278   12.577   19.556   1.00   0.00   −0.127   10.80   0.60       ATOM   2647   HE3   TRP   271   −7.450   11.798   20.299   1.00   0.00   0.127   0.00   0.00       ATOM   2648   CZ2   TRP   271   −6.865   14.625   17.616   1.00   0.00   −0.127   10.80   0.60       ATOM   2649   HZ2   TRP   271   −6.702   15.402   16.870   1.00   0.00   0.127   0.00   0.00       ATOM   2650   CZ3   TRP   271   −8.216   13.595   19.360   1.00   0.00   −0.127   10.80   0.60       ATOM   2651   HZ3   TRP   271   −9.126   13.610   19.959   1.00   0.00   0.127   0.00   0.00       ATOM   2652   CH2   TRP   271   −7.997   14.609   18.390   1.00   0.00   −0.127   10.80   0.60       ATOM   2653   HH2   TRP   271   −8.744   15.391   18.258   1.00   0.00   0.127   0.00   0.00       ATOM   2654   C   TRP   271   −6.170   8.934   18.444   1.00   0.00   0.396   9.82   4.00       ATOM   2655   O   TRP   271   −6.626   9.351   17.370   1.00   0.00   −0.396   8.17   −17.40       ATOM   2656   N   LEU   272   −6.869   8.255   19.344   1.00   0.00   −0.650   9.00   −17.40       ATOM   2657   HN   LEU   272   −6.392   7.966   20.210   1.00   0.00   0.440   0.00   0.00       ATOM   2658   CA   LEU   272   −8.264   7.895   19.180   1.00   0.00   0.158   9.40   4.00       ATOM   2659   HA   LEU   272   −8.574   7.890   18.135   1.00   0.00   0.053   0.00   0.00       ATOM   2660   CB   LEU   272   −8.473   6.479   19.737   1.00   0.00   −0.106   12.77   4.00       ATOM   2661   HB1   LEU   272   −8.012   6.451   20.724   1.00   0.00   0.053   0.00   0.00       ATOM   2662   HB2   LEU   272   −7.989   5.788   19.046   1.00   0.00   0.053   0.00   0.00       ATOM   2663   CG   LEU   272   −9.900   5.956   19.924   1.00   0.00   −0.053   9.40   4.00       ATOM   2664   HG   LEU   272   −10.527   6.735   20.356   1.00   0.00   0.053   0.00   0.00       ATOM   2665   CD1   LEU   272   −10.481   5.541   18.579   1.00   0.00   −0.159   16.15   4.00       ATOM   2666   HD1   LEU   272   −11.496   5.170   18.720   1.00   0.00   0.053   0.00   0.00       ATOM   2667   HD1   LEU   272   −10.498   6.400   17.909   1.00   0.00   0.053   0.00   0.00       ATOM   2668   HD1   LEU   272   −9.864   4.754   18.143   1.00   0.00   0.053   0.00   0.00       ATOM   2669   CD2   LEU   272   −9.875   4.774   20.891   1.00   0.00   −0.159   16.15   4.00       ATOM   2670   HD2   LEU   272   −10.887   4.395   21.029   1.00   0.00   0.053   0.00   0.00       ATOM   2671   HD2   LEU   272   −9.245   3.983   20.483   1.00   0.00   0.053   0.00   0.00       ATOM   2672   HD2   LEU   272   −9.474   5.098   21.851   1.00   0.00   0.053   0.00   0.00       ATOM   2673   C   LEU   272   −9.213   8.865   19.907   1.00   0.00   0.396   9.82   4.00       ATOM   2674   O   LEU   272   −8.983   9.236   21.060   1.00   0.00   −0.396   8.17   −17.40       ATOM   2675   N   LEU   273   −10.273   9.283   19.227   1.00   0.00   −0.650   9.00   −17.40       ATOM   2676   HN   LEU   273   −10.396   9.004   18.243   1.00   0.00   0.440   0.00   0.00       ATOM   2677   CA   LEU   273   −11.258   10.133   19.870   1.00   0.00   0.158   9.40   4.00       ATOM   2678   HA   LEU   273   −11.076   10.086   20.944   1.00   0.00   0.053   0.00   0.00       ATOM   2679   CB   LEU   273   −11.142   11.590   19.424   1.00   0.00   −0.106   12.77   4.00       ATOM   2680   HB1   LEU   273   −10.079   11.834   19.413   1.00   0.00   0.053   0.00   0.00       ATOM   2681   HB2   LEU   273   −11.690   12.188   20.151   1.00   0.00   0.053   0.00   0.00       ATOM   2682   CG   LEU   273   −11.676   12.015   18.055   1.00   0.00   −0.053   9.40   4.00       ATOM   2683   HG   LEU   273   −12.651   11.547   17.923   1.00   0.00   0.053   0.00   0.00       ATOM   2684   CD1   LEU   273   −11.786   13.541   18.057   1.00   0.00   −0.159   16.15   4.00       ATOM   2685   HD1   LEU   273   −12.165   13.879   17.092   1.00   0.00   0.053   0.00   0.00       ATOM   2686   HD1   LEU   273   −12.469   13.855   18.846   1.00   0.00   0.053   0.00   0.00       ATOM   2687   HD1   LEU   273   −10.802   13.976   18.233   1.00   0.00   0.053   0.00   0.00       ATOM   2688   CD2   LEU   273   −10.759   11.550   16.920   1.00   0.00   −0.159   16.15   4.00       ATOM   2689   HD2   LEU   273   −11.172   11.871   15.963   1.00   0.00   0.053   0.00   0.00       ATOM   2690   HD2   LEU   273   −9.768   11.984   17.051   1.00   0.00   0.053   0.00   0.00       ATOM   2691   HD2   LEU   273   −10.683   10.462   16.935   1.00   0.00   0.053   0.00   0.00       ATOM   2692   C   LEU   273   −12.634   9.586   19.512   1.00   0.00   0.396   9.82   4.00       ATOM   2693   O   LEU   273   −12.797   8.866   18.521   1.00   0.00   −0.396   8.17   −17.40       ATOM   2694   N   LEU   274   −13.616   9.893   20.351   1.00   0.00   −0.650   9.00   −17.40       ATOM   2695   HN   LEU   274   −13.411   10.445   21.195   1.00   0.00   0.440   0.00   0.00       ATOM   2696   CA   LEU   274   −14.977   9.457   20.089   1.00   0.00   0.158   9.40   4.00       ATOM   2697   HA   LEU   274   −14.959   8.553   19.479   1.00   0.00   0.053   0.00   0.00       ATOM   2698   CB   LEU   274   −15.713   9.180   21.391   1.00   0.00   −0.106   12.77   4.00       ATOM   2699   HB1   LEU   274   −16.749   8.938   21.155   1.00   0.00   0.053   0.00   0.00       ATOM   2700   HB2   LEU   274   −15.660   10.074   22.012   1.00   0.00   0.053   0.00   0.00       ATOM   2701   CG   LEU   274   −15.136   8.019   22.196   1.00   0.00   −0.053   9.40   4.00       ATOM   2702   HG   LEU   274   −14.107   8.267   22.455   1.00   0.00   0.053   0.00   0.00       ATOM   2703   CD1   LEU   274   −15.991   7.845   23.456   1.00   0.00   −0.159   16.15   4.00       ATOM   2704   HD1   LEU   274   −15.599   7.019   24.050   1.00   0.00   0.053   0.00   0.00       ATOM   2705   HD1   LEU   274   −15.962   8.761   24.044   1.00   0.00   0.053   0.00   0.00       ATOM   2706   HD1   LEU   274   −17.020   7.629   23.170   1.00   0.00   0.053   0.00   0.00       ATOM   2707   CD2   LEU   274   −15.108   6.750   21.375   1.00   0.00   −0.159   16.15   4.00       ATOM   2708   HD2   LEU   274   −14.692   5.938   21.973   1.00   0.00   0.053   0.00   0.00       ATOM   2709   HD2   LEU   274   −16.121   6.492   21.069   1.00   0.00   0.053   0.00   0.00       ATOM   2710   HD2   LEU   274   −14.489   6.902   20.490   1.00   0.00   0.053   0.00   0.00       ATOM   2711   C   LEU   274   −15.724   10.547   19.352   1.00   0.00   0.396   9.82   4.00       ATOM   2712   O   LEU   274   −15.391   11.724   19.453   1.00   0.00   −0.396   8.17   −17.40       ATOM   2713   N   ALA   275   −16.741   10.137   18.610   1.00   0.00   −0.650   9.00   −17.40       ATOM   2714   HN   ALA   275   −16.950   9.130   18.554   1.00   0.00   0.440   0.00   0.00       ATOM   2715   CA   ALA   275   −17.566   11.075   17.875   1.00   0.00   0.158   9.40   4.00       ATOM   2716   HA   ALA   275   −16.899   11.565   17.165   1.00   0.00   0.053   0.00   0.00       ATOM   2717   CB   ALA   275   −18.689   10.335   17.151   1.00   0.00   −0.159   16.15   4.00       ATOM   2718   HB1   ALA   275   −19.301   11.050   16.602   1.00   0.00   0.053   0.00   0.00       ATOM   2719   HB2   ALA   275   −18.260   9.615   16.454   1.00   0.00   0.053   0.00   0.00       ATOM   2720   HB3   ALA   275   −19.307   9.810   17.879   1.00   0.00   0.053   0.00   0.00       ATOM   2721   C   ALA   275   −18.131   12.033   18.913   1.00   0.00   0.396   9.82   4.00       ATOM   2722   O   ALA   275   −18.343   13.190   18.611   1.00   0.00   −0.396   8.17   −17.40       ATOM   2723   N   GLU   276   −18.340   11.553   20.145   1.00   0.00   −0.650   9.00   −17.40       ATOM   2724   HN   GLU   276   −18.126   10.566   20.349   1.00   0.00   0.440   0.00   0.00       ATOM   2725   CA   GLU   276   −18.868   12.413   21.207   1.00   0.00   0.158   9.40   4.00       ATOM   2726   HA   GLU   276   −19.847   12.815   20.949   1.00   0.00   0.053   0.00   0.00       ATOM   2727   CB   GLU   276   −19.062   11.630   22.515   1.00   0.00   −0.106   12.77   4.00       ATOM   2728   HB1   GLU   276   −19.113   12.351   23.330   1.00   0.00   0.053   0.00   0.00       ATOM   2729   HB2   GLU   276   −18.207   10.963   22.633   1.00   0.00   0.053   0.00   0.00       ATOM   2730   CG   GLU   276   −20.317   10.764   22.609   1.00   0.00   −0.106   12.77   4.00       ATOM   2731   HG1   GLU   276   −21.203   11.224   22.173   1.00   0.00   0.053   0.00   0.00       ATOM   2732   HG2   GLU   276   −20.605   10.516   23.630   1.00   0.00   0.053   0.00   0.00       ATOM   2733   CD   GLU   276   −20.191   9.418   21.903   1.00   0.00   0.399   9.82   4.00       ATOM   2734   OE1   GLU   276   −20.937   8.475   22.285   1.00   0.00   −0.396   8.17   −18.95       ATOM   2735   OE2   GLU   276   −19.356   9.290   20.975   1.00   0.00   −0.427   8.17   −18.95       ATOM   2736   HE2   GLU   276   −19.394   8.328   20.608   1.00   0.00   0.424   0.00   0.00       ATOM   2737   C   GLU   276   −17.943   13.609   21.481   1.00   0.00   0.396   9.82   4.00       ATOM   2738   O   GLU   276   −18.411   14.708   21.780   1.00   0.00   −0.396   8.17   −17.40       ATOM   2739   N   LEU   277   −16.631   13.399   21.397   1.00   0.00   −0.650   9.00   −17.40       ATOM   2740   HN   LEU   277   −16.277   12.459   21.164   1.00   0.00   0.440   0.00   0.00       ATOM   2741   CA   LEU   277   −15.689   14.490   21.632   1.00   0.00   0.158   9.40   4.00       ATOM   2742   HA   LEU   277   −15.941   15.040   22.538   1.00   0.00   0.053   0.00   0.00       ATOM   2743   CB   LEU   277   −14.251   13.977   21.846   1.00   0.00   −0.106   12.77   4.00       ATOM   2744   HB1   LEU   277   −13.901   13.357   21.020   1.00   0.00   0.053   0.00   0.00       ATOM   2745   HB2   LEU   277   −14.154   13.368   22.745   1.00   0.00   0.053   0.00   0.00       ATOM   2746   CG   LEU   277   −13.231   15.122   21.988   1.00   0.00   −0.053   9.40   4.00       ATOM   2747   HG   LEU   277   −13.255   15.743   21.092   1.00   0.00   0.053   0.00   0.00       ATOM   2748   CD1   LEU   277   −13.589   15.979   23.219   1.00   0.00   −0.159   16.15   4.00       ATOM   2749   HD1   LEU   277   −12.867   16.789   23.320   1.00   0.00   0.053   0.00   0.00       ATOM   2750   HD1   LEU   277   −14.588   16.396   23.093   1.00   0.00   0.053   0.00   0.00       ATOM   2751   HD1   LEU   277   −13.564   15.357   24.114   1.00   0.00   0.053   0.00   0.00       ATOM   2752   CD2   LEU   277   −11.807   14.564   22.116   1.00   0.00   −0.159   16.15   4.00       ATOM   2753   HD2   LEU   277   −11.100   15.388   22.215   1.00   0.00   0.053   0.00   0.00       ATOM   2754   HD2   LEU   277   −11.744   13.924   22.996   1.00   0.00   0.053   0.00   0.00       ATOM   2755   HD2   LEU   277   −11.562   13.982   21.227   1.00   0.00   0.053   0.00   0.00       ATOM   2756   C   LEU   277   −15.692   15.479   20.474   1.00   0.00   0.396   9.82   4.00       ATOM   2757   O   LEU   277   −15.628   16.702   20.686   1.00   0.00   −0.396   8.17   −17.40       ATOM   2758   N   TRP   278   −15.738   14.964   19.251   1.00   0.00   −0.650   9.00   −17.40       ATOM   2759   HN   TRP   278   −15.755   13.942   19.123   1.00   0.00   0.440   0.00   0.00       ATOM   2760   CA   TRP   278   −15.763   15.838   18.097   1.00   0.00   0.158   9.40   4.00       ATOM   2761   HA   TRP   278   −14.854   16.439   18.074   1.00   0.00   0.053   0.00   0.00       ATOM   2762   CB   TRP   278   −15.800   15.026   16.804   1.00   0.00   −0.106   12.77   4.00       ATOM   2763   HB1   TRP   278   −16.703   14.422   16.717   1.00   0.00   0.053   0.00   0.00       ATOM   2764   HB2   TRP   278   −14.960   14.335   16.722   1.00   0.00   0.053   0.00   0.00       ATOM   2765   CG   TRP   278   −15.753   15.892   15.584   1.00   0.00   0.000   7.26   0.60       ATOM   2766   CD2   TRP   278   −14.755   16.866   15.277   1.00   0.00   0.000   6.80   0.60       ATOM   2767   CE2   TRP   278   −15.145   17.502   14.076   1.00   0.00   −0.050   6.80   0.60       ATOM   2768   CD1   TRP   278   −16.685   15.964   14.578   1.00   0.00   −0.177   10.80   0.60       ATOM   2769   HD1   TRP   278   −17.578   15.343   14.508   1.00   0.00   0.127   0.00   0.00       ATOM   2770   NE1   TRP   278   −16.326   16.935   13.669   1.00   0.00   −0.292   9.00   −17.40       ATOM   2771   HE1   TRP   278   −16.856   17.192   12.824   1.00   0.00   0.393   0.00   0.00       ATOM   2772   CE3   TRP   278   −13.566   17.267   15.906   1.00   0.00   −0.127   10.80   0.60       ATOM   2773   HE3   TRP   278   −13.240   16.792   16.832   1.00   0.00   0.127   0.00   0.00       ATOM   2774   CZ2   TRP   278   −14.386   18.522   13.491   1.00   0.00   −0.127   10.80   0.60       ATOM   2775   HZ2   TRP   278   −14.700   19.002   12.564   1.00   0.00   0.127   0.00   0.00       ATOM   2776   CZ3   TRP   278   −12.813   18.278   15.327   1.00   0.00   −0.127   10.80   0.60       ATOM   2777   HZ3   TRP   278   −11.887   18.599   15.805   1.00   0.00   0.127   0.00   0.00       ATOM   2778   CH2   TRP   278   −13.225   18.894   14.134   1.00   0.00   −0.127   10.80   0.60       ATOM   2779   HH2   TRP   278   −12.611   19.686   13.705   1.00   0.00   0.127   0.00   0.00       ATOM   2780   C   TRP   278   −16.979   16.760   18.179   1.00   0.00   0.396   9.82   4.00       ATOM   2781   O   TRP   278   −16.921   17.912   17.751   1.00   0.00   −0.396   8.17   −17.40       ATOM   2782   N   ALA   279   −18.086   16.252   18.725   1.00   0.00   −0.650   9.00   −17.40       ATOM   2783   HN   ALA   279   −18.086   15.272   19.042   1.00   0.00   0.440   0.00   0.00       ATOM   2784   CA   ALA   279   −19.302   17.058   18.883   1.00   0.00   0.158   9.40   4.00       ATOM   2785   HA   ALA   279   −19.623   17.435   17.912   1.00   0.00   0.053   0.00   0.00       ATOM   2786   CB   ALA   279   −20.441   16.201   19.461   1.00   0.00   −0.159   16.15   4.00       ATOM   2787   HB1   ALA   279   −21.336   16.812   19.572   1.00   0.00   0.053   0.00   0.00       ATOM   2788   HB2   ALA   279   −20.650   15.371   18.786   1.00   0.00   0.053   0.00   0.00       ATOM   2789   HB3   ALA   279   −20.144   15.810   20.434   1.00   0.00   0.053   0.00   0.00       ATOM   2790   C   ALA   279   −19.023   18.243   19.816   1.00   0.00   0.396   9.82   4.00       ATOM   2791   O   ALA   279   −19.557   19.342   19.631   1.00   0.00   −0.396   8.17   −17.40       ATOM   2792   N   GLU   280   −18.165   18.011   20.804   1.00   0.00   −0.650   9.00   −17.40       ATOM   2793   HN   GLU   280   −17.744   17.074   20.885   1.00   0.00   0.440   0.00   0.00       ATOM   2794   CA   GLU   280   −17.797   19.026   21.773   1.00   0.00   0.158   9.40   4.00       ATOM   2795   HA   GLU   280   −18.653   19.594   22.135   1.00   0.00   0.053   0.00   0.00       ATOM   2796   CB   GLU   280   −17.154   18.339   22.983   1.00   0.00   −0.106   12.77   4.00       ATOM   2797   HB1   GLU   280   −16.114   18.119   22.738   1.00   0.00   0.053   0.00   0.00       ATOM   2798   HB2   GLU   280   −17.704   17.420   23.185   1.00   0.00   0.053   0.00   0.00       ATOM   2799   CG   GLU   280   −17.160   19.154   24.236   1.00   0.00   −0.106   12.77   4.00       ATOM   2800   HG1   GLU   280   −18.163   19.361   24.607   1.00   0.00   0.053   0.00   0.00       ATOM   2801   HG2   GLU   280   −16.685   20.128   24.115   1.00   0.00   0.053   0.00   0.00       ATOM   2802   CD   GLU   280   −16.428   18.483   25.389   1.00   0.00   0.399   9.82   4.00       ATOM   2803   OE1   GLU   280   −16.567   17.254   25.575   1.00   0.00   −0.396   8.17   −18.95       ATOM   2804   OE2   GLU   280   −15.733   19.205   26.129   1.00   0.00   −0.427   8.17   −18.95       ATOM   2805   HE2   GLU   280   −15.319   18.632   26.878   1.00   0.00   0.424   0.00   0.00       ATOM   2806   C   GLU   280   −16.808   20.066   21.205   1.00   0.00   0.396   9.82   4.00       ATOM   2807   O   GLU   280   −16.924   21.268   21.462   1.00   0.00   −0.396   8.17   −17.40       ATOM   2808   N   LEU   281   −15.648   19.596   20.418   1.00   0.00   −0.650   9.00   −17.40       ATOM   2809   HN   LEU   281   −15.847   18.594   20.176   1.00   0.00   0.440   0.00   0.00       ATOM   2810   CA   LEU   281   −14.795   20.451   19.884   1.00   0.00   0.158   9.40   4.00       ATOM   2811   HA   LEU   281   −14.547   21.183   20.652   1.00   0.00   0.053   0.00   0.00       ATOM   2812   CB   LEU   281   −13.532   19.606   19.655   1.00   0.00   −0.106   12.77   4.00       ATOM   2813   HB1   LEU   281   −12.729   20.274   19.341   1.00   0.00   0.053   0.00   0.00       ATOM   2814   HB2   LEU   281   −13.751   18.872   18.879   1.00   0.00   0.053   0.00   0.00       ATOM   2815   CG   LEU   281   −13.029   18.831   20.893   1.00   0.00   −0.053   9.40   4.00       ATOM   2816   HG   LEU   281   −13.787   18.113   21.205   1.00   0.00   0.053   0.00   0.00       ATOM   2817   CD1   LEU   281   −11.737   18.087   20.539   1.00   0.00   −0.159   16.15   4.00       ATOM   2818   HD1   LEU   281   −11.381   17.539   21.412   1.00   0.00   0.053   0.00   0.00       ATOM   2819   HD1   LEU   281   −11.931   17.386   19.726   1.00   0.00   0.053   0.00   0.00       ATOM   2820   HD1   LEU   281   −10.978   18.804   20.226   1.00   0.00   0.053   0.00   0.00       ATOM   2821   CD2   LEU   281   −12.803   19.793   22.071   1.00   0.00   −0.159   16.15   4.00       ATOM   2822   HD2   LEU   281   −12.448   19.232   22.936   1.00   0.00   0.053   0.00   0.00       ATOM   2823   HD2   LEU   281   −12.059   20.539   21.793   1.00   0.00   0.053   0.00   0.00       ATOM   2824   HD2   LEU   281   −13.740   20.289   22.320   1.00   0.00   0.053   0.00   0.00       ATOM   2825   C   LEU   281   −15.100   21.234   18.625   1.00   0.00   0.396   9.82   4.00       ATOM   2826   O   LEU   281   −14.793   22.427   18.534   1.00   0.00   −0.396   8.17   −17.40       ATOM   2827   N   GLU   282   −15.707   20.573   17.651   1.00   0.00   −0.650   9.00   −17.40       ATOM   2828   HN   GLU   282   −15.985   19.591   17.793   1.00   0.00   0.440   0.00   0.00       ATOM   2829   CA   GLU   282   −15.983   21.230   16.374   1.00   0.00   0.158   9.40   4.00       ATOM   2830   HA   GLU   282   −15.037   21.327   15.841   1.00   0.00   0.053   0.00   0.00       ATOM   2831   CB   GLU   282   −16.847   20.326   15.480   1.00   0.00   −0.106   12.77   4.00       ATOM   2832   HB1   GLU   282   −17.813   20.078   15.918   1.00   0.00   0.053   0.00   0.00       ATOM   2833   HB2   GLU   282   −16.381   19.366   15.254   1.00   0.00   0.053   0.00   0.00       ATOM   2834   CG   GLU   282   −17.172   20.949   14.111   1.00   0.00   −0.106   12.77   4.00       ATOM   2835   HG1   GLU   282   −16.287   21.337   13.606   1.00   0.00   0.053   0.00   0.00       ATOM   2836   HG2   GLU   282   −17.869   21.783   14.185   1.00   0.00   0.053   0.00   0.00       ATOM   2837   CD   GLU   282   −17.802   19.956   13.153   1.00   0.00   0.399   9.82   4.00       ATOM   2838   OE1   GLU   282   −17.146   19.593   12.148   1.00   0.00   −0.396   8.17   −18.95       ATOM   2839   OE2   GLU   282   −18.945   19.518   13.403   1.00   0.00   −0.427   8.17   −18.95       ATOM   2840   HE2   GLU   282   −19.223   18.847   12.672   1.00   0.00   0.424   0.00   0.00       ATOM   2841   C   GLU   282   −16.599   22.626   16.435   1.00   0.00   0.396   9.82   4.00       ATOM   2842   O   GLU   282   −16.173   23.517   15.706   1.00   0.00   −0.396   8.17   −17.40       ATOM   2843   N   PRO   283   −17.591   22.845   17.312   1.00   0.00   −0.422   9.00   −17.40       ATOM   2844   CD   PRO   283   −18.223   21.902   18.254   1.00   0.00   0.105   12.77   4.00       ATOM   2845   HD1   PRO   283   −17.657   21.832   19.183   1.00   0.00   0.053   0.00   0.00       ATOM   2846   HD2   PRO   283   −18.283   20.900   17.829   1.00   0.00   0.053   0.00   0.00       ATOM   2847   CA   PRO   283   −18.213   24.169   17.393   1.00   0.00   0.158   9.40   4.00       ATOM   2848   HA   PRO   283   −18.650   24.402   16.422   1.00   0.00   0.053   0.00   0.00       ATOM   2849   CB   PRO   283   −19.286   23.995   18.478   1.00   0.00   −0.106   12.77   4.00       ATOM   2850   HB1   PRO   283   −20.173   24.583   18.245   1.00   0.00   0.053   0.00   0.00       ATOM   2851   HB2   PRO   283   −18.912   24.318   19.449   1.00   0.00   0.053   0.00   0.00       ATOM   2852   CG   PRO   283   −19.582   22.513   18.462   1.00   0.00   −0.106   12.77   4.00       ATOM   2853   HG1   PRO   283   −20.271   22.258   17.657   1.00   0.00   0.053   0.00   0.00       ATOM   2854   HG2   PRO   283   −20.034   22.192   19.400   1.00   0.00   0.053   0.00   0.00       ATOM   2855   C   PRO   283   −17.242   25.292   17.748   1.00   0.00   0.396   9.82   4.00       ATOM   2856   O   PRO   283   −17.450   26.445   17.368   1.00   0.00   −0.396   8.17   −17.40       ATOM   2857   N   LYS   284S   −16.192   24.960   18.490   1.00   0.00   −0.650   9.00   −17.40       ATOM   2858   HN   LYS   284S   −16.050   23.977   18.763   1.00   0.00   0.440   0.00   0.00       ATOM   2859   CA   LYS   284S   −15.242   25.971   18.920   1.00   0.00   0.158   9.40   4.00       ATOM   2860   HA   LYS   284S   −15.530   26.976   18.612   1.00   0.00   0.053   0.00   0.00       ATOM   2861   CB   LYS   284S   −15.192   26.017   20.461   1.00   0.00   −0.106   12.77   4.00       ATOM   2862   HB1   LYS   284S   −16.116   26.470   20.819   1.00   0.00   0.053   0.00   0.00       ATOM   2863   HB2   LYS   284S   −14.330   26.615   20.757   1.00   0.00   0.053   0.00   0.00       ATOM   2864   CG   LYS   284S   −15.057   24.648   21.131   1.00   0.00   −0.106   12.77   4.00       ATOM   2865   HG1   LYS   284S   −14.229   24.067   20.724   1.00   0.00   0.053   0.00   0.00       ATOM   2866   HG2   LYS   284S   −15.951   24.037   21.009   1.00   0.00   0.053   0.00   0.00       ATOM   2867   CD   LYS   284S   −14.807   24.760   22.652   1.00   0.00   −0.106   12.77   4.00       ATOM   2868   HD1   LYS   284S   −15.610   25.308   23.144   1.00   0.00   0.053   0.00   0.00       ATOM   2869   HD2   LYS   284S   −13.873   25.282   22.860   1.00   0.00   0.053   0.00   0.00       ATOM   2870   CE   LYS   284S   −14.721   23.370   23.305   1.00   0.00   0.099   12.77   4.00       ATOM   2871   HE1   LYS   284S   −14.056   22.707   22.750   1.00   0.00   0.053   0.00   0.00       ATOM   2872   HE2   LYS   284S   −15.697   22.887   23.349   1.00   0.00   0.053   0.00   0.00       ATOM   2873   NZ   LYS   284S   −14.204   23.452   24.696   1.00   0.00   −0.045   13.25   −39.20       ATOM   2874   HZ1   LYS   284S   −14.159   22.506   25.102   1.00   0.00   0.280   0.00   0.00       ATOM   2875   HZ2   LYS   284S   −13.261   23.866   24.688   1.00   0.00   0.280   0.00   0.00       ATOM   2876   HZ3   LYS   284S   −14.832   24.039   25.262   1.00   0.00   0.280   0.00   0.00       ATOM   2877   C   LYS   284S   −13.851   25.742   18.360   1.00   0.00   0.396   9.82   4.00       ATOM   2878   O   LYS   284S   −12.887   26.309   18.880   1.00   0.00   −0.396   8.17   −17.40       ATOM   2879   N   TRP   285   −13.740   24.920   17.312   1.00   0.00   −0.650   9.00   −17.40       ATOM   2880   HN   TRP   285   −14.587   24.482   16.922   1.00   0.00   0.440   0.00   0.00       ATOM   2881   CA   TRP   285   −12.440   24.628   16.707   1.00   0.00   0.158   9.40   4.00       ATOM   2882   HA   TRP   285   −11.825   24.024   17.374   1.00   0.00   0.053   0.00   0.00       ATOM   2883   CB   TRP   285   −12.623   23.786   15.433   1.00   0.00   −0.106   12.77   4.00       ATOM   2884   HB1   TRP   285   −12.964   24.442   14.632   1.00   0.00   0.053   0.00   0.00       ATOM   2885   HB2   TRP   285   −13.364   23.012   15.635   1.00   0.00   0.053   0.00   0.00       ATOM   2886   CG   TRP   285   −11.363   23.106   14.966   1.00   0.00   0.000   7.26   0.60       ATOM   2887   CD2   TRP   285   −10.711   21.989   15.585   1.00   0.00   0.000   6.80   0.60       ATOM   2888   CE2   TRP   285   −9.589   21.667   14.791   1.00   0.00   −0.050   6.80   7.60       ATOM   2889   CD1   TRP   285   −10.621   23.414   13.847   1.00   0.00   −0.177   10.80   0.60       ATOM   2890   HD1   TRP   285   −10.843   24.223   13.151   1.00   0.00   0.127   0.00   0.00       ATOM   2891   NE1   TRP   285   −9.559   22.549   13.739   1.00   0.00   −0.292   9.00   −17.40       ATOM   2892   HE1   TRP   285   −8.853   22.560   12.989   1.00   0.00   0.393   0.00   0.00       ATOM   2893   CE3   TRP   285   −10.968   21.225   16.739   1.00   0.00   −0.127   10.80   0.60       ATOM   2894   HE3   TRP   285   −11.826   21.448   17.372   1.00   0.00   0.127   0.00   0.00       ATOM   2895   CZ2   TRP   285   −8.720   20.614   15.110   1.00   0.00   −0.127   10.80   0.60       ATOM   2896   HZ2   TRP   285   −7.858   20.383   14.483   1.00   0.00   0.127   0.00   0.00       ATOM   2897   CZ3   TRP   285   −10.100   20.171   17.059   1.00   0.00   −0.127   10.80   0.60       ATOM   2898   HZ3   TRP   285   −10.287   19.571   17.949   1.00   0.00   0.127   0.00   0.00       ATOM   2899   CH2   TRP   285   −8.994   19.879   16.247   1.00   0.00   −0.127   10.80   0.60       ATOM   2900   HH2   TRP   285   −8.336   19.053   16.519   1.00   0.00   0.127   0.00   0.00       ATOM   2901   C   TRP   285   −11.667   25.931   16.398   1.00   0.00   0.396   9.82   4.00       ATOM   2902   O   TRP   285   −12.179   26.840   15.748   1.00   0.00   −0.396   8.17   −17.40       ATOM   2903   N   PRO   286   −10.406   26.015   16.851   1.00   0.00   −0.422   9.00   −17.40       ATOM   2904   CD   PRO   286   −9.649   24.891   17.443   1.00   0.00   0.105   12.77   4.00       ATOM   2905   HD1   PRO   286   −9.757   23.985   16.845   1.00   0.00   0.053   0.00   0.00       ATOM   2906   HD2   PRO   286   −9.999   24.667   18.450   1.00   0.00   0.053   0.00   0.00       ATOM   2907   CA   PRO   286   −9.539   27.184   16.662   1.00   0.00   0.158   9.40   4.00       ATOM   2908   HA   PRO   286   −10.106   28.070   16.944   1.00   0.00   0.053   0.00   0.00       ATOM   2909   CB   PRO   286   −6.403   26.911   17.633   1.00   0.00   −0.106   12.77   4.00       ATOM   2910   HB1   PRO   286   −8.677   27.170   18.655   1.00   0.00   0.053   0.00   0.00       ATOM   2911   HB2   PRO   286   −7.512   27.487   17.381   1.00   0.00   0.053   0.00   0.00       ATOM   2912   CG   PRO   286   −8.207   25.412   17.439   1.00   0.00   −0.106   12.77   4.00       ATOM   2913   HG1   PRO   286   −7.611   24.982   18.245   1.00   0.00   0.053   0.00   0.00       ATOM   2914   HG2   PRO   286   −7.694   25.197   16.501   1.00   0.00   0.053   0.00   0.00       ATOM   2915   C   PRO   286   −9.026   27.413   15.241   1.00   0.00   0.396   9.82   4.00       ATOM   2916   O   PRO   286   −9.091   26.521   14.397   1.00   0.00   −0.396   8.17   −17.40       ATOM   2917   N   LYS   287S   −8.496   28.612   14.997   1.00   0.00   −0.650   9.00   −17.40       ATOM   2918   HN   LYS   287S   −8.474   29.314   15.750   1.00   0.00   0.440   0.00   0.00       ATOM   2919   CA   LYS   287S   −7.942   28.956   13.681   1.00   0.00   0.158   9.40   4.00       ATOM   2920   HA   LYS   287S   −8.551   28.550   12.873   1.00   0.00   0.053   0.00   0.00       ATOM   2921   CB   LYS   287S   −7.874   30.472   13.485   1.00   0.00   −0.106   12.77   4.00       ATOM   2922   HB1   LYS   287S   −7.557   30.665   12.460   1.00   0.00   0.053   0.00   0.00       ATOM   2923   HB2   LYS   287S   −7.151   30.871   14.196   1.00   0.00   0.053   0.00   0.00       ATOM   2924   CG   LYS   287S   −9.164   31.211   13.699   1.00   0.00   −0.106   12.77   4.00       ATOM   2925   HG1   LYS   287S   −9.025   32.279   13.536   1.00   0.00   0.053   0.00   0.00       ATOM   2926   HG2   LYS   287S   −9.526   31.063   14.716   1.00   0.00   0.053   0.00   0.00       ATOM   2927   CD   LYS   287S   −10.225   30.718   12.740   1.00   0.00   −0.106   12.77   4.00       ATOM   2928   HD1   LYS   287S   −10.404   29.650   12.869   1.00   0.00   0.053   0.00   0.00       ATOM   2929   HD2   LYS   287S   −9.924   30.883   11.705   1.00   0.00   0.053   0.00   0.00       ATOM   2930   CE   LYS   287S   −11.542   31.442   12.964   1.00   0.00   0.099   12.77   4.00       ATOM   2931   HE1   LYS   287S   −11.408   32.515   12.833   1.00   0.00   0.053   0.00   0.00       ATOM   2932   HE2   LYS   287S   −11.907   31.255   13.974   1.00   0.00   0.053   0.00   0.00       ATOM   2933   NZ   LYS   287S   −12.561   30.966   11.993   1.00   0.00   −0.045   13.25   −39.20       ATOM   2934   HZ1   LYS   287S   −13.448   31.463   12.154   1.00   0.00   0.280   0.00   0.00       ATOM   2935   HZ2   LYS   287S   −12.234   31.150   11.033   1.00   0.00   0.280   0.00   0.00       ATOM   2936   HZ3   LYS   287S   −12.707   29.954   12.117   1.00   0.00   0.280   0.00   0.00       ATOM   2937   C   LYS   287S   −6.524   28.402   13.508   1.00   0.00   0.396   9.82   4.00       ATOM   2938   O   LYS   287S   6.046   28.287   12.366   1.00   0.00   −0.396   8.17   −17.40       ATOM   2939   N   ALA   288   −5.852   28.066   14.617   1.00   0.00   −0.650   9.00   −17.40       ATOM   2940   HN   ALA   288   −6.304   28.170   15.536   1.00   0.00   0.440   0.00   0.00       ATOM   2941   CA   ALA   288   −4.468   27.546   14.539   1.00   0.00   0.158   9.40   4.00       ATOM   2942   HA   ALA   288   −4.330   26.784   13.771   1.00   0.00   0.053   0.00   0.00       ATOM   2943   CB   ALA   288   −3.500   28.686   14.162   1.00   0.00   −0.159   16.15   4.00       ATOM   2944   HB1   ALA   288   −2.483   28.296   14.106   1.00   0.00   0.053   0.00   0.00       ATOM   2945   HB2   ALA   288   −3.783   29.099   13.194   1.00   0.00   0.053   0.00   0.00       ATOM   2946   HB3   ALA   288   −3.547   29.469   14.918   1.00   0.00   0.053   0.00   0.00       ATOM   2947   C   ALA   288   −3.986   26.896   15.831   1.00   0.00   0.396   9.82   4.00       ATOM   2948   O   ALA   288   −4.549   27.138   16.908   1.00   0.00   −0.396   8.17   −17.40       ATOM   2949   N   PHE   289   −2.902   26.123   15.720   1.00   0.00   −0.650   9.00   −17.40       ATOM   2950   HN   PHE   289   −2.470   26.018   14.790   1.00   0.00   0.440   0.00   0.00       ATOM   2951   CA   PHE   289   −2.294   25.416   16.852   1.00   0.00   0.158   9.40   4.00       ATOM   2952   HA   PHE   289   −1.516   24.738   16.499   1.00   0.00   0.053   0.00   0.00       ATOM   2953   CB   PHE   289   −1.628   26.420   17.793   1.00   0.00   −0.106   12.77   4.00       ATOM   2954   HB1   PHE   289   −0.983   25.949   18.535   1.00   0.00   0.053   0.00   0.00       ATOM   2955   HB2   PHE   289   −2.343   27.014   18.361   1.00   0.00   0.053   0.00   0.00       ATOM   2956   CG   PHE   289   −0.758   27.413   17.077   1.00   0.00   0.000   7.26   0.60       ATOM   2957   CD1   PHE   289   −1.173   28.730   16.908   1.00   0.00   −0.127   10.80   0.60       ATOM   2958   HD1   PHE   289   −2.128   29.049   17.323   1.00   0.00   0.127   0.00   0.00       ATOM   2959   CD2   PHE   289   −0.469   27.016   16.541   1.00   0.00   −0.127   10.80   0.60       ATOM   2960   HD2   PHE   289   0.806   25.987   16.668   1.00   0.00   0.127   0.00   0.00       ATOM   2961   CE1   PHE   289   −0.381   29.652   16.212   1.00   0.00   −0.127   10.80   0.60       ATOM   2962   HE1   PHE   289   −0.716   30.681   16.087   1.00   0.00   0.127   0.00   0.00       ATOM   2963   CE2   PHE   289   1.261   27.918   15.849   1.00   0.00   −0.127   10.80   0.60       ATOM   2964   HE2   PHE   289   2.216   27.596   15.433   1.00   0.00   0.127   0.00   0.00       ATOM   2965   CZ   PHE   289   0.835   29.243   15.683   1.00   0.00   −0.127   10.80   0.60       ATOM   2966   HZ   PHE   289   1.458   29.952   15.138   1.00   0.00   0.127   0.00   0.00       ATOM   2967   C   PHE   289   −3.344   24.609   17.592   1.00   0.00   0.396   9.82   4.00       ATOM   2968   O   PHE   289   −3.559   24.779   18.808   1.00   0.00   −0.396   8.17   −17.40       ATOM   2969   N   TRP   290   −3.978   23.703   16.855   1.00   0.00   −0.650   9.00   −17.40       ATOM   2970   HN   TRP   290   −3.697   23.566   15.873   1.00   0.00   0.440   0.00   0.00       ATOM   2971   CA   TRP   290   −5.055   22.903   17.402   1.00   0.00   0.158   9.40   4.00       ATOM   2972   HA   TRP   290   −5.838   23.578   17.746   1.00   0.00   0.053   0.00   0.00       ATOM   2973   CB   TRP   290   −5.722   22.072   16.295   1.00   0.00   −0.106   12.77   4.00       ATOM   2974   HB1   TRP   290   −5.908   22.723   15.441   1.00   0.00   0.053   0.00   0.00       ATOM   2975   HB2   TRP   290   −6.659   21.672   16.682   1.00   0.00   0.053   0.00   0.00       ATOM   2976   CG   TRP   290   −4.909   20.939   15.827   1.00   0.00   0.000   7.26   0.60       ATOM   2977   CD2   TRP   290   −4.821   19.657   16.445   1.00   0.00   0.000   6.80   0.60       ATOM   2978   CE2   TSP   290   −3.800   18.942   15.783   1.00   0.00   −0.050   6.80   0.60       ATOM   2979   CD1   TRP   290   −3.979   20.950   14.829   1.00   0.00   −0.177   10.80   0.60       ATOM   2980   HD1   TRP   290   −3.797   21.787   14.155   1.00   0.00   0.127   0.00   0.00       ATOM   2981   NE1   TRP   290   −3.303   19.751   14.796   1.00   0.00   −0.292   9.00   −17.40       ATOM   2982   HE1   TRP   290   −2.549   19.503   14.139   1.00   0.00   0.393   0.00   0.00       ATOM   2983   CE3   TRP   290   −5.500   19.044   17.509   1.00   0.00   −0.127   10.80   0.60       ATOM   2984   HE3   TRP   290   −6.297   19.567   18.035   1.00   0.00   0.127   0.00   0.00       ATOM   2985   CZ2   TRP   290   −3.433   17.639   16.154   1.00   0.00   −0.127   10.80   0.60       ATOM   2986   HZ2   TRP   290   −2.642   17.102   15.628   1.00   0.00   0.127   0.00   0.00       ATOM   2987   CZ3   TRP   290   −5.133   17.753   17.878   1.00   0.00   −0.127   10.80   0.60       ATOM   2988   HZ3   TRP   290   −5.648   17.263   18.704   1.00   0.00   0.127   0.00   0.00       ATOM   2989   CH2   TRP   290   −4.104   17.068   17.199   1.00   0.00   −0.127   10.80   0.60       ATOM   2990   HH2   TRP   290   −3.837   16.059   17.515   1.00   0.00   0.127   0.00   0.00       ATOM   2991   C   TRP   290   −4.664   22.017   18.582   1.00   0.00   0.396   9.82   4.00       ATOM   2992   O   TRP   290   −5.436   21.909   19.538   1.00   0.00   −0.396   8.17   −17.40       ATOM   2993   N   ASP   291P   −3.473   21.414   18.547   1.00   0.00   −0.650   9.00   −17.40       ATOM   2994   HN   ASP   291P   −2.848   21.560   17.740   1.00   0.00   0.440   0.00   0.00       ATOM   2995   CA   ASP   291P   −3.049   20.547   19.646   1.00   0.00   0.158   9.40   4.00       ATOM   2996   HA   ASP   291P   −3.829   19.805   19.817   1.00   0.00   0.053   0.00   0.00       ATOM   2997   CB   ASP   291P   −1.822   19.690   19.241   1.00   0.00   −0.336   12.77   4.00       ATOM   2998   HB1   ASP   291P   −2.050   18.944   18.479   1.00   0.00   0.053   0.00   0.00       ATOM   2999   HB2   ASP   291P   −1.392   19.132   20.073   1.00   0.00   0.053   0.00   0.00       ATOM   3000   CG   ASP   291P   −0.681   20.510   18.673   1.00   0.00   0.297   9.82   4.00       ATOM   3001   OD1   ASP   291P   0.456   20.000   18.639   1.00   0.00   −0.534   8.17   −18.95       ATOM   3002   OD2   ASP   291P   −0.908   21.653   18.247   1.00   0.00   −0.534   8.17   −18.95       ATOM   3003   C   ASP   291P   −2.805   21.285   20.974   1.00   0.00   0.396   9.82   4.00       ATOM   3004   O   ASP   291P   −3.192   20.781   22.028   1.00   0.00   −0.396   8.17   −17.40       ATOM   3005   N   ASP   292P   −2.180   22.461   20.937   1.00   0.00   −0.650   9.00   −17.40       ATOM   3006   HN   ASP   292P   −1.852   22.833   20.034   1.00   0.00   0.440   0.00   0.00       ATOM   3007   CA   ASP   292P   −1.951   23.235   22.167   1.00   0.00   0.158   9.40   4.00       ATOM   3008   HA   ASP   292P   −1.505   22.602   22.935   1.00   0.00   0.053   0.00   0.00       ATOM   3009   CB   ASP   292P   −0.960   24.384   21.932   1.00   0.00   −0.336   12.77   4.00       ATOM   3010   HB1   ASP   292P   −1.069   25.178   22.670   1.00   0.00   0.053   0.00   0.00       ATOM   3011   HB2   ASP   292P   −1.091   24.846   20.953   1.00   0.00   0.053   0.00   0.00       ATOM   3012   CG   ASP   292P   0.485   23.918   22.004   1.00   0.00   0.297   9.82   4.00       ATOM   3013   OD1   ASP   292P   0.715   22.720   22.323   1.00   0.00   −0.534   8.17   −18.95       ATOM   3014   OD2   ASP   292P   1.392   24.733   21.758   1.00   0.00   −0.534   8.17   −18.95       ATOM   3015   C   ASP   292P   −3.265   23.788   22.696   1.00   0.00   0.396   9.82   4.00       ATOM   3016   O   ASP   292P   −3.420   24.012   23.913   1.00   0.00   −0.396   8.17   −17.40       ATOM   3017   N   TRP   293   −4.207   24.001   21.777   1.00   0.00   −0.650   9.00   −17.40       ATOM   3018   HN   TRP   293   −3.987   23.808   20.789   1.00   0.00   0.440   0.00   0.00       ATOM   3019   CA   TRP   293   −5.551   24.501   22.120   1.00   0.00   0.158   9.40   4.00       ATOM   3020   HA   TRP   293   −5.457   25.391   22.742   1.00   0.00   0.053   0.00   0.00       ATOM   3021   CB   TRP   293   −6.296   24.863   20.834   1.00   0.00   −0.106   12.77   4.00       ATOM   3022   HB1   TRP   293   −6.241   24.005   20.163   1.00   0.00   0.053   0.00   0.00       ATOM   3023   HB2   TRP   293   −5.805   25.733   20.397   1.00   0.00   0.053   0.00   0.00       ATOM   3024   CG   TRP   293   −7.737   25.206   20.986   1.00   0.00   0.000   7.26   0.60       ATOM   3025   CD2   TRP   293   −8.854   24.339   20.738   1.00   0.00   0.000   6.80   0.60       ATOM   3026   CE2   TRP   293   −10.028   25.094   20.971   1.00   0.00   −0.050   6.80   0.60       ATOM   3027   CD1   TRP   293   −8.263   26.413   21.353   1.00   0.00   −0.177   10.80   0.60       ATOM   3028   HD1   TRP   293   −7.677   27.294   21.615   1.00   0.00   0.127   0.00   0.00       ATOM   3029   NE1   TRP   293   −9.639   26.356   21.344   1.00   0.00   −0.292   9.00   −17.40       ATOM   3030   HE1   TRP   293   −10.272   27.133   21.579   1.00   0.00   0.393   0.00   0.00       ATOM   3031   CE3   TRP   293   −8.974   22.995   20.345   1.00   0.00   −0.127   10.80   0.60       ATOM   3032   HE3   TRP   293   −8.086   22.390   20.161   1.00   0.00   0.127   0.00   0.00       ATOM   3033   CZ2   TRP   293   −11.308   24.554   20.820   1.00   0.00   −0.127   10.80   0.60       ATOM   3034   HZ2   TRP   293   −12.199   25.153   21.003   1.00   0.00   0.127   0.00   0.00       ATOM   3035   CZ3   TRP   293   −10.245   22.449   20.194   1.00   0.00   −0.127   10.80   0.60       ATOM   3036   HZ3   TRP   293   −10.353   21.407   19.890   1.00   0.00   0.127   0.00   0.00       ATOM   3037   CH2   TRP   293   −11.400   23.235   20.431   1.00   0.00   −0.127   10.80   0.60       ATOM   3038   HH2   TRP   293   −12.384   22.785   20.302   1.00   0.00   0.127   0.00   0.00       ATOM   3039   C   TRP   293   −6.318   23.415   22.888   1.00   0.00   0.396   9.82   4.00       ATOM   3040   O   TRP   293   −7.058   23.699   23.840   1.00   0.00   −0.396   8.17   −17.40       ATOM   3041   N   MET   294   −6.155   22.166   22.478   1.00   0.00   −0.650   9.00   −17.40       ATOM   3042   HN   MET   294   −5.559   21.956   21.664   1.00   0.00   0.440   0.00   0.00       ATOM   3043   CA   MET   294   −6.835   21.087   23.200   1.00   0.00   0.158   9.40   4.00       ATOM   3044   HA   MET   294   −7.888   21.330   23.340   1.00   0.00   0.053   0.00   0.00       ATOM   3045   CB   MET   294   −6.777   19.782   22.399   1.00   0.00   −0.106   12.77   4.00       ATOM   3046   HB1   MET   294   −6.802   18.947   23.100   1.00   0.00   0.053   0.00   0.00       ATOM   3047   HB2   MET   294   −5.850   19.772   21.825   1.00   0.00   0.053   0.00   0.00       ATOM   3048   CG   MET   294   −7.941   19.600   21.412   1.00   0.00   −0.041   12.77   4.00       ATOM   3049   HG1   MET   294   −8.018   20.448   20.732   1.00   0.00   0.053   0.00   0.00       ATOM   3050   HG2   MET   294   −8.892   19.508   21.936   1.00   0.00   0.053   0.00   0.00       ATOM   3051   SD   MET   294   −7.725   18.134   20.424   1.00   0.00   −0.130   16.39   −6.40       ATOM   3052   CE   MET   294   −8.130   16.824   21.657   1.00   0.00   −0.094   16.15   4.00       ATOM   3053   HE1   MET   294   −8.040   15.843   21.189   1.00   0.00   0.053   0.00   0.00       ATOM   3054   HE2   MET   294   −7.439   16.889   22.497   1.00   0.00   0.053   0.00   0.00       ATOM   3055   HE3   MET   294   −9.150   16.963   22.014   1.00   0.00   0.053   0.00   0.00       ATOM   3056   C   MET   294   −6.195   20.881   24.574   1.00   0.00   0.396   9.82   4.00       ATOM   3057   O   MET   294   −6.825   20.326   25.480   1.00   0.00   −0.396   8.17   −17.40       ATOM   3058   N   ARG   295G   −4.950   21.329   24.733   1.00   0.00   −0.650   9.00   −17.40       ATOM   3059   HN   ARG   295G   −4.470   21.789   23.946   1.00   0.00   0.440   0.00   0.00       ATOM   3060   CA   ARG   295G   −4.263   21.176   26.002   1.00   0.00   0.158   9.40   4.00       ATOM   3061   HA   ARG   295G   −4.388   20.185   26.439   1.00   0.00   0.053   0.00   0.00       ATOM   3062   CB   ARG   295G   −2.744   21.266   25.810   1.00   0.00   −0.106   12.77   4.00       ATOM   3063   HB1   ARG   295G   −2.221   21.504   26.736   1.00   0.00   0.053   0.00   0.00       ATOM   3064   HB2   ARG   295G   −2.460   22.034   25.090   1.00   0.00   0.053   0.00   0.00       ATOM   3065   CG   ARG   295G   −2.140   19.952   25.299   1.00   0.00   −0.106   12.77   4.00       ATOM   3066   HG1   ARG   295G   −2.800   19.401   24.628   1.00   0.00   0.053   0.00   0.00       ATOM   3067   HG2   ARG   295G   −1.891   19.249   26.094   1.00   0.00   0.053   0.00   0.00       ATOM   3068   CD   ARG   295G   −0.838   20.143   24.512   1.00   0.00   0.374   12.77   4.00       ATOM   3069   HD1   ARG   295G   −0.034   20.468   25.172   1.00   0.00   0.053   0.00   0.00       ATOM   3070   HD2   ARG   295G   −0.967   20.894   23.733   1.00   0.00   0.053   0.00   0.00       ATOM   3071   NE   ARG   295G   −0.430   18.885   23.875   1.00   0.00   −0.819   9.00   −24.67       ATOM   3072   HE   ARG   295G   −0.793   18.003   24.265   1.00   0.00   0.407   0.00   0.00       ATOM   3073   CZ   ARG   295G   0.380   18.816   22.825   1.00   0.00   0.796   6.95   4.00       ATOM   3074   NH1   ARG   295G   0.875   19.927   22.284   1.00   0.00   −0.746   9.00   −24.67       ATOM   3075   HH1   ARG   295G   1.502   19.867   21.469   1.00   0.00   0.407   0.00   0.00       ATOM   3076   HH1   ARG   295G   0.630   20.845   22.679   1.00   0.00   0.407   0.00   0.00       ATOM   3077   NH2   ARG   295G   0.697   17.639   22.307   1.00   0.00   −0.746   9.00   −24.67       ATOM   3078   HH2   ARG   295G   1.325   17.587   21.492   1.00   0.00   0.407   0.00   0.00       ATOM   3079   HH2   ARG   295G   0.315   16.775   22.718   1.00   0.00   0.407   0.00   0.00       ATOM   3080   C   ARG   295G   −4.746   22.160   27.067   1.00   0.00   0.396   9.82   4.00       ATOM   3081   O   ARG   295G   −4.470   21.983   28.255   1.00   0.00   −0.396   8.17   −17.40       ATOM   3082   N   ARG   296G   −5.485   23.178   26.646   1.00   0.00   −0.650   9.00   −17.40       ATOM   3083   HN   ARG   296G   −5.682   23.276   25.639   1.00   0.00   0.440   0.00   0.00       ATOM   3084   CA   ARG   296G   −6.026   24.164   27.582   1.00   0.00   0.158   9.40   4.00       ATOM   3085   HA   ARG   296G   −5.251   24.530   28.255   1.00   0.00   0.053   0.00   0.00       ATOM   3086   CB   ARG   296G   −6.596   25.359   26.826   1.00   0.00   −0.106   12.77   4.00       ATOM   3087   HB1   ARG   296G   −7.008   26.122   27.485   1.00   0.00   0.053   0.00   0.00       ATOM   3088   HB2   ARG   296G   −7.404   25.087   26.146   1.00   0.00   0.053   0.00   0.00       ATOM   3089   CG   ARG   296G   −5.575   26.059   25.983   1.00   0.00   −0.106   12.77   4.00       ATOM   3090   HG1   ARG   296G   −5.186   25.362   25.240   1.00   0.00   0.053   0.00   0.00       ATOM   3091   HG2   ARG   296G   −4.763   26.408   26.621   1.00   0.00   0.053   0.00   0.00       ATOM   3092   CD   ARG   296G   −6.219   27.222   25.299   1.00   0.00   0.374   12.77   4.00       ATOM   3093   HD1   ARG   296G   −6.638   27.931   26.012   1.00   0.00   0.053   0.00   0.00       ATOM   3094   HD2   ARG   296G   −7.033   26.909   24.645   1.00   0.00   0.053   0.00   0.00       ATOM   3095   NE   ARG   296G   −5.276   27.956   24.477   1.00   0.00   −0.819   9.00   −24.67       ATOM   3096   HE   ARG   296G   −4.284   27.676   24.497   1.00   0.00   0.407   0.00   0.00       ATOM   3097   CZ   ARG   296G   −5.632   28.974   23.698   1.00   0.00   0.796   6.95   4.00       ATOM   3098   NH1   ARG   296G   −6.911   29.356   23.646   1.00   0.00   −0.746   9.00   −24.67       ATOM   3099   HH1   ARG   296G   −7.189   30.143   23.043   1.00   0.00   0.407   0.00   0.00       ATOM   3100   HH1   ARG   296G   −7.619   28.862   24.208   1.00   0.00   0.407   0.00   0.00       ATOM   3101   NH2   ARG   296G   −4.715   29.618   22.987   1.00   0.00   −0.746   9.00   −24.67       ATOM   3102   HH2   ARG   296G   −4.990   30.406   22.384   1.00   0.00   0.407   0.00   0.00       ATOM   3103   HH2   ARG   296G   −3.727   29.329   23.038   1.00   0.00   0.407   0.00   0.00       ATOM   3104   C   ARG   296G   −7.141   23.557   28.436   1.00   0.00   0.396   9.82   4.00       ATOM   3105   O   ARG   296G   −7.880   22.667   27.986   1.00   0.00   −0.396   8.17   −17.40       ATOM   3106   N   PRO   297   −7.305   24.059   29.670   1.00   0.00   −0.422   9.00   −17.40       ATOM   3107   CD   PRO   297   −6.485   25.036   30.414   1.00   0.00   0.105   12.77   4.00       ATOM   3108   HD1   PRO   297   −6.254   25.906   29.800   1.00   0.00   0.053   0.00   0.00       ATOM   3109   HD2   PRO   297   −5.539   24.596   30.732   1.00   0.00   0.053   0.00   0.00       ATOM   3110   CA   PRO   297   −8.367   23.477   30.501   1.00   0.00   0.158   9.40   4.00       ATOM   3111   HA   PRO   297   −8.203   22.400   30.554   1.00   0.00   0.053   0.00   0.00       ATOM   3112   CB   PRO   297   −8.107   24.085   31.892   1.00   0.00   −0.106   12.77   4.00       ATOM   3113   HB1   PRO   297   −7.495   23.339   32.401   1.00   0.00   0.053   0.00   0.00       ATOM   3114   HB2   PRO   297   −9.101   24.213   32.319   1.00   0.00   0.053   0.00   0.00       ATOM   3115   CG   PRO   297   −7.382   25.391   31.601   1.00   0.00   −0.106   12.77   4.00       ATOM   3116   HG1   PRO   297   −6.802   25.717   32.464   1.00   0.00   0.053   0.00   0.00       ATOM   3117   HG2   PRO   297   −8.087   26.184   31.353   1.00   0.00   0.053   0.00   0.00       ATOM   3118   C   PRO   297   −9.792   23.699   29.982   1.00   0.00   0.396   9.82   4.00       ATOM   3119   O   PRO   297   −10.681   22.870   30.227   1.00   0.00   −0.396   8.17   −17.40       ATOM   3120   N   GLU   298   −10.013   24.790   29.252   1.00   0.00   −0.650   9.00   −17.40       ATOM   3121   HN   GLU   298   −9.240   25.444   29.062   1.00   0.00   0.440   0.00   0.00       ATOM   3122   CA   GLU   298   −11.341   25.064   28.720   1.00   0.00   0.158   9.40   4.00       ATOM   3123   HA   GLU   298   −12.060   25.131   29.536   1.00   0.00   0.053   0.00   0.00       ATOM   3124   CB   GLU   298   −11.371   26.396   27.951   1.00   0.00   −0.106   12.77   4.00       ATOM   3125   HB1   GLU   298   −12.354   26.494   27.491   1.00   0.00   0.053   0.00   0.00       ATOM   3126   HB2   GLU   298   −10.586   26.362   27.194   1.00   0.00   0.053   0.00   0.00       ATOM   3127   CG   GLU   298   −11.138   27.656   28.780   1.00   0.00   −0.106   12.77   4.00       ATOM   3128   HG1   GLU   298   −11.752   27.701   29.679   1.00   0.00   0.053   0.00   0.00       ATOM   3129   HG2   GLU   298   −11.352   28.576   28.237   1.00   0.00   0.053   0.00   0.00       ATOM   3130   CD   GLU   298   −9.699   27.802   29.268   1.00   0.00   0.399   9.82   4.00       ATOM   3131   OE1   GLU   298   −8.803   27.167   28.681   1.00   0.00   −0.396   8.17   −18.95       ATOM   3132   OE2   GLU   298   −9.468   28.568   30.236   1.00   0.00   −0.427   8.17   −18.95       ATOM   3133   HE2   GLU   298   −8.458   28.570   30.439   1.00   0.00   0.424   0.00   0.00       ATOM   3134   C   GLU   298   −11.765   23.938   27.771   1.00   0.00   0.396   9.82   4.00       ATOM   3135   O   GLU   298   −12.947   23.729   27.537   1.00   0.00   −0.396   8.17   −17.40       ATOM   3136   N   GLN   299   −10.792   23.226   27.216   1.00   0.00   −0.650   9.00   −17.40       ATOM   3137   HN   GLN   299   −9.812   23.453   27.437   1.00   0.00   0.440   0.00   0.00       ATOM   3138   CA   GLN   299   −11.081   22.127   26.298   1.00   0.00   0.158   9.40   4.00       ATOM   3139   HA   GLN   299   −12.084   22.214   25.880   1.00   0.00   0.053   0.00   0.00       ATOM   3140   CB   GLN   299   −10.079   22.119   25.141   1.00   0.00   −0.106   12.77   4.00       ATOM   3141   HB1   GLN   299   −10.013   21.098   24.763   1.00   0.00   0.053   0.00   0.00       ATOM   3142   HB2   GLN   299   −9.118   22.455   25.530   1.00   0.00   0.053   0.00   0.00       ATOM   3143   CG   GLN   299   −10.417   23.017   23.945   1.00   0.00   −0.106   12.77   4.00       ATOM   3144   HG1   GLN   299   −11.321   22.717   23.415   1.00   0.00   0.053   0.00   0.00       ATOM   3145   HG2   GLN   299   −9.638   23.041   23.182   1.00   0.00   0.053   0.00   0.00       ATOM   3146   CD   GLN   299   −10.647   24.484   24.323   1.00   0.00   0.396   9.82   4.00       ATOM   3147   OE1   GLN   299   −11.778   24.895   24.584   1.00   0.00   −0.396   8.17   −17.40       ATOM   3148   NE2   GLN   299   −9.568   25.274   24.357   1.00   0.00   −0.879   13.25   −17.40       ATOM   3149   HE2   GLN   299   −8.640   24.888   24.131   1.00   0.00   0.440   0.00   0.00       ATOM   3150   HE2   GLN   299   −9.665   26.268   24.609   1.00   0.00   0.440   0.00   0.00       ATOM   3151   C   GLN   299   −10.991   20.785   27.001   1.00   0.00   0.396   9.82   4.00       ATOM   3152   O   GLN   299   −11.876   19.947   26.883   1.00   0.00   −0.396   8.17   −17.40       ATOM   3153   N   ARG   300G   −9.891   20.596   27.723   1.00   0.00   −0.650   9.00   −17.40       ATOM   3154   HN   ARG   300G   −9.207   21.363   27.794   1.00   0.00   0.440   0.00   0.00       ATOM   3155   CA   ARG   300G   −9.614   19.345   28.418   1.00   0.00   0.158   9.40   4.00       ATOM   3156   HA   ARG   300G   −9.620   18.472   27.764   1.00   0.00   0.053   0.00   0.00       ATOM   3157   CB   ARG   300G   −8.206   19.406   29.013   1.00   0.00   −0.106   12.77   4.00       ATOM   3158   HB1   ARG   300G   −8.217   20.106   29.847   1.00   0.00   0.053   0.00   0.00       ATOM   3159   HB2   ARG   300G   −7.520   19.745   28.236   1.00   0.00   0.053   0.00   0.00       ATOM   3160   CG   ARG   300G   −7.690   18.075   29.535   1.00   0.00   −0.106   12.77   4.00       ATOM   3161   HG1   ARG   300G   −7.842   17.289   28.795   1.00   0.00   0.053   0.00   0.00       ATOM   3162   HG2   ARG   300G   −8.214   17.793   30.448   1.00   0.00   0.053   0.00   0.00       ATOM   3163   CD   ARG   300G   −6.192   18.164   29.845   1.00   0.00   0.374   12.77   4.00       ATOM   3164   HD1   ARG   300G   −5.720   18.784   29.083   1.00   0.00   0.053   0.00   0.00       ATOM   3165   HD2   ARG   300G   −5.777   17.156   29.828   1.00   0.00   0.053   0.00   0.00       ATOM   3166   NE   ARG   300G   −5.887   18.751   31.151   1.00   0.00   −0.819   9.00   −24.67       ATOM   3167   HE   ARG   300G   −5.490   19.701   31.169   1.00   0.00   0.407   0.00   0.00       ATOM   3168   CZ   ARG   300G   −6.088   18.139   32.319   1.00   0.00   0.796   6.95   4.00       ATOM   3169   NH1   ARG   300G   −6.606   16.908   32.369   1.00   0.00   −0.746   9.00   −24.67       ATOM   3170   HH1   ARG   300G   −6.755   16.448   33.278   1.00   0.00   0.407   0.00   0.00       ATOM   3171   HH1   ARG   300G   −6.856   16.418   31.497   1.00   0.00   0.407   0.00   0.00       ATOM   3172   NH2   ARG   300G   −5.749   18.750   33.449   1.00   0.00   −0.746   9.00   −24.67       ATOM   3173   HH2   ARG   300G   −5.902   18.281   34.353   1.00   0.00   0.407   0.00   0.00       ATOM   3174   HH2   ARG   300G   −5.333   19.691   33.420   1.00   0.00   0.407   0.00   0.00       ATOM   3175   C   ARG   300G   −10.612   19.025   29.511   1.00   0.00   0.396   9.82   4.00       ATOM   3176   O   ARG   300G   −11.061   17.889   29.647   1.00   0.00   −0.396   8.17   −17.40       ATOM   3177   N   LYS   301S   −10.925   20.034   30.314   1.00   0.00   −0.650   9.00   −17.40       ATOM   3178   HN   LYS   301S   −10.500   20.957   30.144   1.00   0.00   0.440   0.00   0.00       ATOM   3179   CA   LYS   301S   −11.847   19.877   31.424   1.00   0.00   0.158   9.40   4.00       ATOM   3180   HA   LYS   301S   −11.889   20.776   32.038   1.00   0.00   0.053   0.00   0.00       ATOM   3181   CB   LYS   301S   −13.257   19.668   30.882   1.00   0.00   −0.106   12.77   4.00       ATOM   3182   HB1   LYS   301S   −13.987   19.441   31.659   1.00   0.00   0.053   0.00   0.00       ATOM   3183   HB2   LYS   301S   −13.326   18.845   30.169   1.00   0.00   0.053   0.00   0.00       ATOM   3184   CG   LYS   301S   −13.810   20.894   30.146   1.00   0.00   −0.106   12.77   4.00       ATOM   3185   HG1   LYS   301S   −13.086   21.314   29.447   1.00   0.00   0.053   0.00   0.00       ATOM   3186   HG2   LYS   301S   −14.084   21.695   30.832   1.00   0.00   0.053   0.00   0.00       ATOM   3187   CD   LYS   301S   −15.057   20.563   29.338   1.00   0.00   −0.106   12.77   4.00       ATOM   3188   HD1   LYS   301S   −15.869   20.192   29.963   1.00   0.00   0.053   0.00   0.00       ATOM   3189   HD2   LYS   301S   −14.871   19.796   28.586   1.00   0.00   0.053   0.00   0.00       ATOM   3190   CE   LYS   301S   −15.604   21.777   28.592   1.00   0.00   0.099   12.77   4.00       ATOM   3191   HE1   LYS   301S   −14.893   22.158   27.859   1.00   0.00   0.053   0.00   0.00       ATOM   3192   HE2   LYS   301S   −15.834   22.600   29.268   1.00   0.00   0.053   0.00   0.00       ATOM   3193   NZ   LYS   301S   −16.871   21.454   27.847   1.00   0.00   −0.045   13.25   −39.20       ATOM   3194   HZ1   LYS   301S   −17.206   22.296   27.358   1.00   0.00   0.280   0.00   0.00       ATOM   3195   HZ2   LYS   301S   −16.685   20.710   27.159   1.00   0.00   0.280   0.00   0.00       ATOM   3196   HZ3   LYS   301S   −17.589   21.134   28.512   1.00   0.00   0.280   0.00   0.00       ATOM   3197   C   LYS   301S   −11.431   18.712   32.342   1.00   0.00   0.396   9.82   4.00       ATOM   3198   O   LYS   301S   −12.215   17.819   32.634   1.00   0.00   −0.396   8.17   −17.40       ATOM   3199   N   GLY   302   −10.171   18.719   32.759   1.00   0.00   −0.650   9.00   −17.40       ATOM   3200   HN   GLY   302   −9.532   19.457   32.431   1.00   0.00   0.440   0.00   0.00       ATOM   3201   CA   GLY   302   −9.678   17.699   33.672   1.00   0.00   0.105   9.40   4.00       ATOM   3202   HA1   GLY   302   −10.336   17.696   34.540   1.00   0.00   0.053   0.00   0.00       ATOM   3203   HA2   GLY   302   −8.658   17.973   33.942   1.00   0.00   0.053   0.00   0.00       ATOM   3204   C   GLY   302   −9.614   16.263   33.188   1.00   0.00   0.396   9.82   4.00       ATOM   3205   O   GLY   302   −9.218   15.381   33.945   1.00   0.00   −0.396   8.17   −17.40       ATOM   3206   N   ARG   303G   −9.966   16.026   31.928   1.00   0.00   −0.650   9.00   −17.40       ATOM   3207   HN   ARG   303G   −10.247   16.814   31.328   1.00   0.00   0.440   0.00   0.00       ATOM   3208   CA   ARG   303G   −9.963   14.683   31.378   1.00   0.00   0.158   9.40   4.00       ATOM   3209   HA   ARG   303G   −10.342   13.947   32.087   1.00   0.00   0.053   0.00   0.00       ATOM   3210   CB   ARG   303G   −10.920   14.619   30.191   1.00   0.00   −0.106   12.77   4.00       ATOM   3211   HB1   ARG   303G   −10.860   13.673   29.652   1.00   0.00   0.053   0.00   0.00       ATOM   3212   HB2   ARG   303G   −10.728   15.398   29.453   1.00   0.00   0.053   0.00   0.00       ATOM   3213   CG   ARG   303G   −12.388   14.779   30.604   1.00   0.00   −0.106   12.77   4.00       ATOM   3214   HG1   ARG   303G   −12.549   15.676   31.201   1.00   0.00   0.053   0.00   0.00       ATOM   3215   HG2   ARG   303G   −12.739   13.936   31.199   1.00   0.00   0.053   0.00   0.00       ATOM   3216   CD   ARG   303G   −13.316   14.882   29.394   1.00   0.00   0.374   12.77   4.00       ATOM   3217   HD1   ARG   303G   −14.360   14.823   29.701   1.00   0.00   0.053   0.00   0.00       ATOM   3218   HD2   ARG   303G   −13.124   14.073   28.689   1.00   0.00   0.053   0.00   0.00       ATOM   3219   NE   ARG   303G   −13.119   16.146   28.697   1.00   0.00   −0.819   9.00   −24.67       ATOM   3220   HE   ARG   303G   −12.304   16.718   28.960   1.00   0.00   0.407   0.00   0.00       ATOM   3221   CZ   ARG   303G   −13.925   16.611   27.740   1.00   0.00   0.796   6.95   4.00       ATOM   3222   NH1   ARG   303G   −14.991   15.911   27.356   1.00   0.00   −0.746   9.00   −24.67       ATOM   3223   HH1   ARG   303G   −15.608   16.276   26.617   1.00   0.00   0.407   0.00   0.00       ATOM   3224   HH1   ARG   303G   −15.198   15.004   27.798   1.00   0.00   0.407   0.00   0.00       ATOM   3225   NH2   ARG   303G   −13.678   17.791   27.190   1.00   0.00   −0.746   9.00   −24.67       ATOM   3226   HH2   ARG   303G   −14.296   18.154   26.451   1.00   0.00   0.407   0.00   0.00       ATOM   3227   HH2   ARG   303G   −12.867   18.344   27.501   1.00   0.00   0.407   0.00   0.00       ATOM   3228   C   ARG   303G   −8.567   14.228   30.984   1.00   0.00   0.396   9.82   4.00       ATOM   3229   O   ARG   303G   −7.683   15.046   30.702   1.00   0.00   −0.396   8.17   −17.40       ATOM   3230   N   ALA   304   −8.382   12.917   30.969   1.00   0.00   −0.650   9.00   −17.40       ATOM   3231   HN   ALA   304   −9.177   12.300   31.188   1.00   0.00   0.440   0.00   0.00       ATOM   3232   CA   ALA   304   −7.094   12.317   30.654   1.00   0.00   0.158   9.40   4.00       ATOM   3233   HA   ALA   304   −6.379   13.119   30.470   1.00   0.00   0.053   0.00   0.00       ATOM   3234   CB   ALA   304   −6.607   11.510   31.864   1.00   0.00   −0.159   16.15   4.00       ATOM   3235   HB1   ALA   304   −5.642   11.057   31.635   1.00   0.00   0.053   0.00   0.00       ATOM   3236   HB2   ALA   304   −6.502   12.171   32.724   1.00   0.00   0.053   0.00   0.00       ATOM   3237   HB3   ALA   304   −7.329   10.727   32.094   1.00   0.00   0.053   0.00   0.00       ATOM   3238   C   ALA   304   −7.100   11.419   29.430   1.00   0.00   0.396   9.82   4.00       ATOM   3239   O   ALA   304   −8.152   11.084   28.868   1.00   0.00   −0.396   8.17   −17.40       ATOM   3240   N   CYS   305   −5.902   11.032   29.009   1.00   0.00   −0.650   9.00   −17.40       ATOM   3241   HN   CYS   305   −5.058   11.395   29.475   1.00   0.00   0.440   0.00   0.00       ATOM   3242   CA   CYS   305   −5.762   10.103   27.900   1.00   0.00   0.158   9.40   4.00       ATOM   3243   HA   CYS   305   −6.774   9.824   27.606   1.00   0.00   0.053   0.00   0.00       ATOM   3244   C   CYS   305   −4.968   8.927   28.431   1.00   0.00   0.396   9.82   4.00       ATOM   3245   O   CYS   305   −4.263   9.031   29.428   1.00   0.00   −0.396   8.17   −17.40       ATOM   3246   CB   CYS   305   −4.917   10.648   26.734   1.00   0.00   −0.041   12.77   4.00       ATOM   3247   HB1   CYS   305   −4.790   9.819   26.037   1.00   0.00   0.053   0.00   0.00       ATOM   3248   HB2   CYS   305   −3.972   10.975   27.169   1.00   0.00   0.053   0.00   0.00       ATOM   3249   SG   CYS   305   −5.457   12.044   25.699   1.00   0.00   −0.065   19.93   −6.40       ATOM   3250   N   VAL   306   −5.073   7.811   27.737   1.00   0.00   −0.650   9.00   −17.40       ATOM   3251   HN   VAL   306   −5.720   7.764   26.937   1.00   0.00   0.440   0.00   0.00       ATOM   3252   CA   VAL   306   −4.283   6.651   28.092   1.00   0.00   0.158   9.40   4.00       ATOM   3253   HA   VAL   306   −4.012   6.659   29.148   1.00   0.00   0.053   0.00   0.00       ATOM   3254   CB   VAL   306   −4.997   5.328   27.712   1.00   0.00   −0.053   9.40   4.00       ATOM   3255   HB   VAL   306   −5.387   5.392   26.696   1.00   0.00   0.053   0.00   0.00       ATOM   3256   CG1   VAL   306   −4.014   4.162   27.791   1.00   0.00   −0.159   16.15   4.00       ATOM   3257   HG1   VAL   306   −4.524   3.237   27.522   1.00   0.00   0.053   0.00   0.00       ATOM   3258   HG1   VAL   306   −3.188   4.334   27.100   1.00   0.00   0.053   0.00   0.00       ATOM   3259   HG1   VAL   306   −3.626   4.080   28.806   1.00   0.00   0.053   0.00   0.00       ATOM   3260   CG2   VAL   306   −6.159   5.075   28.671   1.00   0.00   −0.159   16.15   4.00       ATOM   3261   HG2   VAL   306   −6.658   4.144   28.400   1.00   0.00   0.053   0.00   0.00       ATOM   3262   HG2   VAL   306   −5.779   5.000   29.690   1.00   0.00   0.053   0.00   0.00       ATOM   3263   HG2   VAL   306   −6.869   5.899   28.607   1.00   0.00   0.053   0.00   0.00       ATOM   3264   C   VAL   306   −3.082   6.816   27.184   1.00   0.00   0.396   9.82   4.00       ATOM   3265   O   VAL   306   −3.229   7.262   26.042   1.00   0.00   −0.396   8.17   −17.40       ATOM   3266   N   ARG   307G   −1.897   6.515   27.698   1.00   0.00   −0.650   9.00   −17.40       ATOM   3267   HN   ARG   307G   −1.836   6.239   28.688   1.00   0.00   0.440   0.00   0.00       ATOM   3268   CA   ARG   307G   −0.673   6.563   26.897   1.00   0.00   0.158   9.40   4.00       ATOM   3269   HA   ARG   307G   −0.900   6.506   25.832   1.00   0.00   0.053   0.00   0.00       ATOM   3270   CB   ARG   307G   −0.096   7.892   27.089   1.00   0.00   −0.106   12.77   4.00       ATOM   3271   HB1   ARG   307G   −0.596   8.705   26.873   1.00   0.00   0.053   0.00   0.00       ATOM   3272   HB2   ARG   307G   0.934   7.889   26.392   1.00   0.00   0.053   0.00   0.00       ATOM   3273   CG   ARG   307G   0.682   8.175   28.473   1.00   0.00   −0.106   12.77   4.00       ATOM   3274   HG1   ARG   307G   0.019   7.796   29.252   1.00   0.00   0.053   0.00   0.00       ATOM   3275   HG2   ARG   307G   0.811   9.247   28.620   1.00   0.00   0.053   0.00   0.00       ATOM   3276   CD   ARG   307G   2.041   7.500   28.625   1.00   0.00   0.374   12.77   4.00       ATOM   3277   HD1   ARG   307G   2.736   7.841   27.858   1.00   0.00   0.053   0.00   0.00       ATOM   3278   HD2   ARG   307G   1.952   6.417   28.537   1.00   0.00   0.053   0.00   0.00       ATOM   3279   NE   ARG   307G   2.635   7.798   29.934   1.00   0.00   −0.819   9.00   −24.67       ATOM   3280   HE   ARG   307G   2.131   8.436   30.566   1.00   0.00   0.407   0.00   0.00       ATOM   3281   CZ   ARG   307G   3.788   7.286   30.342   1.00   0.00   0.796   6.95   4.00       ATOM   3282   NH1   ARG   307G   4.463   6.459   29.540   1.00   0.00   −0.746   9.00   −24.67       ATOM   3283   HH1   ARG   307G   5.359   6.057   29.850   1.00   0.00   0.407   0.00   0.00       ATOM   3284   HH1   ARG   307G   4.087   6.222   28.610   1.00   0.00   0.407   0.00   0.00       ATOM   3285   NH2   ARG   307G   4.250   7.583   31.545   1.00   0.00   −0.746   9.00   −24.67       ATOM   3286   HH2   ARG   307G   5.145   7.186   31.865   1.00   0.00   0.407   0.00   0.00       ATOM   3287   HH2   ARG   307G   3.714   8.210   32.162   1.00   0.00   0.407   0.00   0.00       ATOM   3288   C   ARG   307G   0.120   5.332   27.378   1.00   0.00   0.396   9.82   4.00       ATOM   3289   O   ARG   307G   −0.068   4.868   28.503   1.00   0.00   −0.396   8.17   −17.40       ATOM   3290   N   PRO   308   0.998   4.784   26.525   1.00   0.00   −0.422   9.00   −17.40       ATOM   3291   CD   PRO   308   1.201   5.151   25.106   1.00   0.00   0.105   12.77   4.00       ATOM   3292   HD1   PRO   308   1.688   6.121   25.016   1.00   0.00   0.053   0.00   0.00       ATOM   3293   HD2   PRO   308   0.251   5.206   24.573   1.00   0.00   0.053   0.00   0.00       ATOM   3294   CA   PRO   308   1.785   3.601   26.880   1.00   0.00   0.158   9.40   4.00       ATOM   3295   HA   PRO   308   1.252   3.063   27.664   1.00   0.00   0.053   0.00   0.00       ATOM   3296   CB   PRO   308   1.851   2.852   25.563   1.00   0.00   −0.106   12.77   4.00       ATOM   3297   HB1   PRO   308   0.922   2.318   25.359   1.00   0.00   0.053   0.00   0.00       ATOM   3298   HB2   PRO   308   2.655   2.116   25.560   1.00   0.00   0.053   0.00   0.00       ATOM   3299   CG   PRO   308   2.099   3.997   24.578   1.00   0.00   −0.106   12.77   4.00       ATOM   3300   HG1   PRO   308   1.787   3.590   23.615   1.00   0.00   0.053   0.00   0.00       ATOM   3301   HG2   PRO   308   3.169   4.188   24.658   1.00   0.00   0.053   0.00   0.00       ATOM   3302   C   PRO   308   3.181   3.887   27.395   1.00   0.00   0.396   9.82   4.00       ATOM   3303   O   PRO   308   3.708   4.975   27.188   1.00   0.00   −0.396   8.17   −17.40       ATOM   3304   N   GLU   309   3.780   2.881   28.031   1.00   0.00   −0.650   9.00   −17.40       ATOM   3305   HN   GLU   309   3.253   2.010   28.189   1.00   0.00   0.440   0.00   0.00       ATOM   3306   CA   GLU   309   5.156   2.968   28.511   1.00   0.00   0.158   9.40   4.00       ATOM   3307   HA   GLU   309   5.231   3.849   29.147   1.00   0.00   0.053   0.00   0.00       ATOM   3308   CB   GLU   309   5.505   1.689   29.285   1.00   0.00   −0.106   12.77   4.00       ATOM   3309   HB1   GLU   309   5.222   0.838   28.664   1.00   0.00   0.053   0.00   0.00       ATOM   3310   HB2   GLU   309   4.940   1.701   30.217   1.00   0.00   0.053   0.00   0.00       ATOM   3311   CG   GLU   309   6.992   1.488   29.667   1.00   0.00   −0.106   12.77   4.00       ATOM   3312   HG1   GLU   309   7.682   1.739   28.862   1.00   0.00   0.053   0.00   0.00       ATOM   3313   HG2   GLU   309   7.232   0.461   29.942   1.00   0.00   0.053   0.00   0.00       ATOM   3314   CD   GLU   309   7.427   2.330   30.844   1.00   0.00   0.399   9.82   4.00       ATOM   3315   OE1   GLU   309   6.554   2.982   31.453   1.00   0.00   −0.396   8.17   −18.95       ATOM   3316   OE2   GLU   309   8.642   2.334   31.166   1.00   0.00   −0.427   8.17   −18.95       ATOM   3317   HE2   GLU   309   8.778   2.944   31.984   1.00   0.00   0.424   0.00   0.00       ATOM   3318   C   GLU   309   6.074   3.090   27.285   1.00   0.00   0.396   9.82   4.00       ATOM   3319   O   GLU   309   7.065   3.829   27.314   1.00   0.00   −0.396   8.17   −17.40       ATOM   3320   N   ILE   310   5.748   2.350   26.219   1.00   0.00   −0.650   9.00   −17.40       ATOM   3321   HN   ILE   310   4.904   1.760   26.267   1.00   0.00   0.440   0.00   0.00       ATOM   3322   CA   ILE   310   6.544   2.343   24.980   1.00   0.00   0.158   9.40   4.00       ATOM   3323   HA   ILE   310   7.358   3.052   25.126   1.00   0.00   0.053   0.00   0.00       ATOM   3324   CB   ILE   310   7.118   0.916   24.698   1.00   0.00   −0.053   9.40   4.00       ATOM   3325   HB   ILE   310   6.313   0.188   24.590   1.00   0.00   0.053   0.00   0.00       ATOM   3326   CG2   ILE   310   7.943   0.905   23.409   1.00   0.00   −0.159   16.15   4.00       ATOM   3327   HG2   ILE   310   8.331   −0.098   23.234   1.00   0.00   0.053   0.00   0.00       ATOM   3328   HG2   ILE   310   7.312   1.200   22.570   1.00   0.00   0.053   0.00   0.00       ATOM   3329   HG2   ILE   310   8.773   1.604   23.502   1.00   0.00   0.053   0.00   0.00       ATOM   3330   CG1   ILE   310   7.970   0.458   25.883   1.00   0.00   −0.106   12.77   4.00       ATOM   3331   HG1   ILE   310   7.331   0.402   26.764   1.00   0.00   0.053   0.00   0.00       ATOM   3332   HG1   ILE   310   8.768   1.184   26.034   1.00   0.00   0.053   0.00   0.00       ATOM   3333   CD1   ILE   310   8.632   −0.944   25.683   1.00   0.00   −0.159   16.15   4.00       ATOM   3334   HD1   ILE   310   9.219   −1.198   26.565   1.00   0.00   0.053   0.00   0.00       ATOM   3335   HD1   ILE   310   7.856   −1.695   25.534   1.00   0.00   0.053   0.00   0.00       ATOM   3336   HD1   ILE   310   9.283   −0.917   24.809   1.00   0.00   0.053   0.00   0.00       ATOM   3337   C   ILE   310   5.604   2.771   23.849   1.00   0.00   0.396   9.82   4.00       ATOM   3338   O   ILE   310   4.538   2.167   23.660   1.00   0.00   −0.396   8.17   −17.40       ATOM   3339   N   SER   311   5.997   3.802   23.102   1.00   0.00   −0.650   9.00   −17.40       ATOM   3340   HN   SER   311   6.923   4.219   23.272   1.00   0.00   0.440   0.00   0.00       ATOM   3341   CA   SER   311   5.145   4.360   22.041   1.00   0.00   0.158   9.40   4.00       ATOM   3342   HA   SER   311   4.230   4.729   22.505   1.00   0.00   0.053   0.00   0.00       ATOM   3343   CB   SER   311   5.818   5.584   21.403   1.00   0.00   0.007   12.77   4.00       ATOM   3344   HB1   SER   311   5.154   6.082   20.696   1.00   0.00   0.053   0.00   0.00       ATOM   3345   HB2   SER   311   6.721   5.306   20.859   1.00   0.00   0.053   0.00   0.00       ATOM   3346   OG   SER   311   6.190   6.540   22.378   1.00   0.00   −0.537   11.04   −17.40       ATOM   3347   HG   SER   311   6.936   7.142   22.002   1.00   0.00   0.424   0.00   0.00       ATOM   3348   C   SER   311   4.727   3.384   20.937   1.00   0.00   0.396   9.82   4.00       ATOM   3349   O   SER   311   5.477   2.475   20.563   1.00   0.00   −0.396   8.17   −17.40       ATOM   3350   N   ARG   312G   3.514   3.578   20.421   1.00   0.00   −0.650   9.00   −17.40       ATOM   3351   HN   ARG   312G   2.918   4.333   20.787   1.00   0.00   0.440   0.00   0.00       ATOM   3352   CA   ARG   312G   3.024   2.731   19.344   1.00   0.00   0.158   9.40   4.00       ATOM   3353   HA   ARG   312G   3.596   1.805   19.286   1.00   0.00   0.053   0.00   0.00       ATOM   3354   CB   ARG   312G   1.594   2.269   19.623   1.00   0.00   −0.106   12.77   4.00       ATOM   3355   HB1   ARG   312G   0.979   2.341   18.725   1.00   0.00   0.053   0.00   0.00       ATOM   3356   HB2   ARG   312G   1.131   2.880   20.397   1.00   0.00   0.053   0.00   0.00       ATOM   3357   CG   ARG   312G   1.572   0.796   20.100   1.00   0.00   −0.106   12.77   4.00       ATOM   3358   HG1   ARG   312G   2.014   0.155   19.337   1.00   0.00   0.053   0.00   0.00       ATOM   3359   HG2   ARG   312G   0.543   0.482   20.279   1.00   0.00   0.053   0.00   0.00       ATOM   3360   CD   ARG   312G   2.380   0.660   21.408   1.00   0.00   0.374   12.77   4.00       ATOM   3361   HD1   ARG   312G   1.917   1.200   22.234   1.00   0.00   0.053   0.00   0.00       ATOM   3362   HD2   ARG   312G   3.393   1.049   21.307   1.00   0.00   0.053   0.00   0.00       ATOM   3363   NE   ARG   312G   2.506   −0.732   21.835   1.00   0.00   −0.819   9.00   −24.67       ATOM   3364   HE   ARG   312G   2.293   −1.467   21.145   1.00   0.00   0.407   0.00   0.00       ATOM   3365   CZ   ARG   312G   2.878   −1.115   23.059   1.00   0.00   0.796   6.95   4.00       ATOM   3366   NH1   ARG   312G   3.163   −0.211   23.975   1.00   0.00   −0.746   9.00   −24.67       ATOM   3367   HH1   ARG   312G   3.449   −0.507   24.919   1.00   0.00   0.407   0.00   0.00       ATOM   3368   HH1   ARG   312G   3.098   0.791   23.746   1.00   0.00   0.407   0.00   0.00       ATOM   3369   NH2   ARG   312G   2.945   −2.405   23.371   1.00   0.00   −0.746   9.00   −24.67       ATOM   3370   HH2   ARG   312G   3.232   −2.691   24.317   1.00   0.00   0.407   0.00   0.00       ATOM   3371   HH2   ARG   312G   2.708   −3.118   22.666   1.00   0.00   0.407   0.00   0.00       ATOM   3372   C   ARG   312G   3.138   3.437   18.006   1.00   0.00   0.396   9.82   4.00       ATOM   3373   O   ARG   312G   2.646   2.960   16.984   1.00   0.00   −0.396   8.17   −17.40       ATOM   3374   N   THR   313   3.791   4.596   18.035   1.00   0.00   −0.650   9.00   −17.40       ATOM   3375   HN   THR   313   4.113   4.961   18.942   1.00   0.00   0.440   0.00   0.00       ATOM   3376   CA   THR   313   4.068   5.370   16.823   1.00   0.00   0.158   9.40   4.00       ATOM   3377   HA   THR   313   4.095   4.668   15.989   1.00   0.00   0.053   0.00   0.00       ATOM   3378   CB   THR   313   3.042   6.491   16.534   1.00   0.00   0.060   9.40   4.00       ATOM   3379   HB   THR   313   3.398   7.138   15.733   1.00   0.00   0.053   0.00   0.00       ATOM   3380   OG1   THR   313   2.888   7.307   17.698   1.00   0.00   −0.537   11.04   −17.40       ATOM   3381   HG1   THR   313   3.405   8.188   17.570   1.00   0.00   0.424   0.00   0.00       ATOM   3382   CG2   THR   313   1.703   5.895   16.111   1.00   0.00   −0.159   16.15   4.00       ATOM   3383   HG2   THR   313   0.993   6.698   15.912   1.00   0.00   0.053   0.00   0.00       ATOM   3384   HG2   THR   313   1.838   5.299   15.208   1.00   0.00   0.053   0.00   0.00       ATOM   3385   HG2   THR   313   1.318   5.261   16.910   1.00   0.00   0.053   0.00   0.00       ATOM   3386   C   THR   313   5.413   6.056   17.021   1.00   0.00   0.396   9.82   4.00       ATOM   3387   O   THR   313   5.884   6.212   18.151   1.00   0.00   −0.396   8.17   −17.40       ATOM   3388   N   MET   314   6.019   6.462   15.914   1.00   0.00   −0.650   9.00   −17.40       ATOM   3389   HN   MET   314   5.572   6.270   15.005   1.00   0.00   0.440   0.00   0.00       ATOM   3390   CA   MET   314   7.289   7.167   15.935   1.00   0.00   0.158   9.40   4.00       ATOM   3391   HA   MET   314   7.438   7.681   16.884   1.00   0.00   0.053   0.00   0.00       ATOM   3392   CB   MET   314   8.464   6.215   15.657   1.00   0.00   −0.106   12.77   4.00       ATOM   3393   HB1   MET   314   8.506   5.368   16.342   1.00   0.00   0.053   0.00   0.00       ATOM   3394   HB2   MET   314   9.438   6.696   15.734   1.00   0.00   0.053   0.00   0.00       ATOM   3395   CG   MET   314   8.428   5.598   14.256   1.00   0.00   −0.041   12.77   4.00       ATOM   3396   HG1   MET   314   8.216   6.391   13.539   1.00   0.00   0.053   0.00   0.00       ATOM   3397   HG2   MET   314   7.642   4.842   14.236   1.00   0.00   0.053   0.00   0.00       ATOM   3398   SD   MET   314   9.960   4.803   13.750   1.00   0.00   −0.130   16.39   −6.40       ATOM   3399   CE   MET   314   10.989   6.220   13.391   1.00   0.00   −0.094   16.15   4.00       ATOM   3400   HE1   MET   314   11.972   5.882   13.064   1.00   0.00   0.053   0.00   0.00       ATOM   3401   HE2   MET   314   10.528   6.813   12.601   1.00   0.00   0.053   0.00   0.00       ATOM   3402   HE3   MET   314   11.094   6.829   14.288   1.00   0.00   0.053   0.00   0.00       ATOM   3403   C   MET   314   7.154   8.135   14.781   1.00   0.00   0.396   9.82   4.00       ATOM   3404   O   MET   314   6.330   7.927   13.891   1.00   0.00   −0.396   8.17   −17.40       ATOM   3405   N   THR   315   7.938   9.200   14.794   1.00   0.00   −0.650   9.00   −17.40       ATOM   3406   HN   THR   315   8.584   9.356   15.581   1.00   0.00   0.440   0.00   0.00       ATOM   3407   CA   THR   315   7.885   10.146   13.697   1.00   0.00   0.158   9.40   4.00       ATOM   3408   HA   THR   315   7.132   9.887   12.952   1.00   0.00   0.053   0.00   0.00       ATOM   3409   CB   THR   315   7.405   11.578   14.148   1.00   0.00   0.060   9.40   4.00       ATOM   3410   HB   THR   315   6.467   11.541   14.702   1.00   0.00   0.053   0.00   0.00       ATOM   3411   OG1   THR   315   7.200   12.401   12.987   1.00   0.00   −0.537   11.04   −17.40       ATOM   3412   HG1   THR   315   7.706   13.290   13.102   1.00   0.00   0.424   0.00   0.00       ATOM   3413   CG2   THR   315   8.420   12.265   15.051   1.00   0.00   −0.159   16.15   4.00       ATOM   3414   HG2   THR   315   8.046   13.248   15.336   1.00   0.00   0.053   0.00   0.00       ATOM   3415   HG2   THR   315   8.577   11.662   15.946   1.00   0.00   0.053   0.00   0.00       ATOM   3416   HG2   THR   315   9.364   12.376   14.518   1.00   0.00   0.053   0.00   0.00       ATOM   3417   C   THR   315   9.205   10.248   12.941   1.00   0.00   0.396   9.82   4.00       ATOM   3418   O   THR   315   10.294   10.206   13.522   1.00   0.00   −0.396   8.17   −17.40       ATOM   3419   N   PHE   316   9.081   10.361   11.624   1.00   0.00   −0.650   9.00   −17.40       ATOM   3420   HN   PHE   316   8.137   10.348   11.210   1.00   0.00   0.440   0.00   0.00       ATOM   3421   CA   PHE   316   10.233   10.502   10.743   1.00   0.00   0.158   9.40   4.00       ATOM   3422   HA   PHE   316   11.143   10.512   11.342   1.00   0.00   0.053   0.00   0.00       ATOM   3423   CB   PHE   316   10.324   9.296   9.806   1.00   0.00   −0.106   12.77   4.00       ATOM   3424   HB1   PHE   316   10.536   8.411   10.406   1.00   0.00   0.053   0.00   0.00       ATOM   3425   HB2   PHE   316   11.127   9.476   9.092   1.00   0.00   0.053   0.00   0.00       ATOM   3426   CG   PHE   316   9.062   9.027   9.020   1.00   0.00   0.000   7.26   0.60       ATOM   3427   CD1   PHE   316   8.168   8.047   9.427   1.00   0.00   −0.127   10.80   0.60       ATOM   3428   HD1   PHE   316   8.375   7.469   10.328   1.00   0.00   0.127   0.00   0.00       ATOM   3429   CD2   PHE   316   8.781   9.757   7.865   1.00   0.00   −0.127   10.80   0.60       ATOM   3430   HD2   PHE   316   9.475   10.529   7.535   1.00   0.00   0.127   0.00   0.00       ATOM   3431   CE1   PHE   316   7.007   7.792   8.696   1.00   0.00   −0.127   10.80   0.60       ATOM   3432   HE1   PHE   316   6.312   7.019   9.026   1.00   0.00   0.127   0.00   0.00       ATOM   3433   CE2   PHE   316   7.622   9.511   7.125   1.00   0.00   −0.127   10.80   0.60       ATOM   3434   HE2   PHE   316   7.413   10.088   6.224   1.00   0.00   0.127   0.00   0.00       ATOM   3435   CZ   PHE   316   6.737   8.527   7.543   1.00   0.00   −0.127   10.80   0.60       ATOM   3436   HZ   PHE   316   5.831   8.329   6.970   1.00   0.00   0.127   0.00   0.00       ATOM   3437   C   PHE   316   10.111   11.828   9.955   1.00   0.00   0.396   9.82   4.00       ATOM   3438   O   PHE   316   10.933   12.134   9.093   1.00   0.00   −0.396   8.17   −17.40       ATOM   3439   N   GLY   317   9.095   12.623   10.296   1.00   0.00   −0.650   9.00   −17.40       ATOM   3440   HN   GLY   317   8.455   12.320   11.044   1.00   0.00   0.440   0.00   0.00       ATOM   3441   CA   GLY   317   8.861   13.910   9.641   1.00   0.00   0.105   9.40   4.00       ATOM   3442   HA1   GLY   317   7.853   14.233   9.902   1.00   0.00   0.053   0.00   0.00       ATOM   3443   HA2   GLY   317   8.961   13.755   8.566   1.00   0.00   0.053   0.00   0.00       ATOM   3444   C   GLY   317   9.796   15.061   10.005   1.00   0.00   0.396   9.82   4.00       ATOM   3445   O   GLY   317   9.382   16.088   10.594   1.00   0.00   −0.396   8.17   −17.40       ATOM   3446   N   ARG   318G   11.062   14.887   9.623   1.00   0.00   −0.650   9.00   −17.40       ATOM   3447   HN   ARG   318G   11.298   14.008   9.140   1.00   0.00   0.440   0.00   0.00       ATOM   3448   CA   ARG   318G   12.138   15.853   9.839   1.00   0.00   0.158   9.40   4.00       ATOM   3449   HA   ARG   318G   12.379   15.950   10.897   1.00   0.00   0.053   0.00   0.00       ATOM   3450   CB   ARG   318G   13.382   15.375   9.089   1.00   0.00   −0.106   12.77   4.00       ATOM   3451   HB1   ARG   318G   14.274   15.950   9.333   1.00   0.00   0.053   0.00   0.00       ATOM   3452   HB2   ARG   318G   13.277   15.438   8.006   1.00   0.00   0.053   0.00   0.00       ATOM   3453   CG   ARG   318G   13.733   13.931   9.383   1.00   0.00   −0.106   12.77   4.00       ATOM   3454   HG1   ARG   318G   12.928   13.255   9.092   1.00   0.00   0.053   0.00   0.00       ATOM   3455   HG2   ARG   318G   13.921   13.771   10.444   1.00   0.00   0.053   0.00   0.00       ATOM   3456   CD   ARG   318G   14.989   13.492   8.629   1.00   0.00   0.374   12.77   4.00       ATOM   3457   HD1   ARG   318G   15.637   14.341   8.411   1.00   0.00   0.053   0.00   0.00       ATOM   3458   HD2   ARG   318G   14.736   13.018   7.680   1.00   0.00   0.053   0.00   0.00       ATOM   3459   NE   ARG   318G   15.768   12.530   9.409   1.00   0.00   −0.819   9.00   −24.67       ATOM   3460   HE   ARG   318G   15.871   11.573   9.041   1.00   0.00   0.407   0.00   0.00       ATOM   3461   CZ   ARG   318G   16.349   12.827   10.567   1.00   0.00   0.796   6.95   4.00       ATOM   3462   NH1   ARG   318G   16.228   14.053   11.061   1.00   0.00   −0.746   9.00   −24.67       ATOM   3463   HH1   ARG   318G   16.674   14.293   11.957   1.00   0.00   0.407   0.00   0.00       ATOM   3464   HH1   ARG   318G   15.687   14.764   10.547   1.00   0.00   0.407   0.00   0.00       ATOM   3465   NH2   ARG   318G   17.049   11.912   11.228   1.00   0.00   −0.746   9.00   −24.67       ATOM   3466   HH2   ARG   318G   17.495   12.153   12.124   1.00   0.00   0.407   0.00   0.00       ATOM   3467   HH2   ARG   318G   17.145   10.961   10.844   1.00   0.00   0.407   0.00   0.00       ATOM   3468   C   ARG   318G   11.754   17.241   9.327   1.00   0.00   0.396   9.82   4.00       ATOM   3469   O   ARG   318G   11.783   18.238   10.066   1.00   0.00   −0.396   8.17   −17.40       ATOM   3470   N   LYS   319S   11.404   17.279   8.045   1.00   0.00   −0.650   9.00   −17.40       ATOM   3471   HN   LYS   319S   11.423   16.399   7.509   1.00   0.00   0.440   0.00   0.00       ATOM   3472   CA   LYS   319S   10.993   18.499   7.353   1.00   0.00   0.158   9.40   4.00       ATOM   3473   HA   LYS   319S   11.381   19.341   7.925   1.00   0.00   0.053   0.00   0.00       ATOM   3474   CB   LYS   319S   11.571   18.496   5.924   1.00   0.00   −0.106   12.77   4.00       ATOM   3475   HB1   LYS   319S   11.433   17.497   5.509   1.00   0.00   0.053   0.00   0.00       ATOM   3476   HB2   LYS   319S   12.629   18.749   5.989   1.00   0.00   0.053   0.00   0.00       ATOM   3477   CG   LYS   319S   10.933   19.481   4.946   1.00   0.00   −0.106   12.77   4.00       ATOM   3478   HG1   LYS   319S   9.843   19.454   4.977   1.00   0.00   0.053   0.00   0.00       ATOM   3479   HG2   LYS   319S   11.213   19.283   3.911   1.00   0.00   0.053   0.00   0.00       ATOM   3480   CD   LYS   319S   11.331   20.919   5.226   1.00   0.00   −0.106   12.77   4.00       ATOM   3481   HD1   LYS   319S   12.405   21.047   5.097   1.00   0.00   0.053   0.00   0.00       ATOM   3482   HD2   LYS   319S   11.069   21.193   6.248   1.00   0.00   0.053   0.00   0.00       ATOM   3483   CE   LYS   319S   10.614   21.862   4.274   1.00   0.00   0.099   12.77   4.00       ATOM   3484   HE1   LYS   319S   10.882   21.636   3.241   1.00   0.00   0.053   0.00   0.00       ATOM   3485   HE2   LYS   319S   10.887   22.895   4.485   1.00   0.00   0.053   0.00   0.00       ATOM   3486   NZ   LYS   319S   9.133   21.724   4.420   1.00   0.00   −0.045   13.25   −39.20       ATOM   3487   HZ1   LYS   319S   8.661   22.368   3.769   1.00   0.00   0.280   0.00   0.00       ATOM   3488   HZ2   LYS   319S   8.855   20.755   4.205   1.00   0.00   0.280   0.00   0.00       ATOM   3489   HZ3   LYS   319S   8.860   21.952   5.386   1.00   0.00   0.280   0.00   0.00       ATOM   3490   C   LYS   319S   9.467   18.503   7.312   1.00   0.00   0.396   9.82   4.00       ATOM   3491   O   LYS   319S   8.849   17.531   6.874   1.00   0.00   −0.396   8.17   −17.40       ATOM   3492   N   GLY   320   8.866   19.590   7.782   1.00   0.00   −0.650   9.00   −17.40       ATOM   3493   HN   GLY   320   9.434   20.366   8.149   1.00   0.00   0.440   0.00   0.00       ATOM   3494   CA   GLY   320   7.420   19.697   7.784   1.00   0.00   0.105   9.40   4.00       ATOM   3495   HA1   GLY   320   6.973   19.122   8.595   1.00   0.00   0.053   0.00   0.00       ATOM   3496   HA2   GLY   320   6.986   19.329   6.854   1.00   0.00   0.053   0.00   0.00       ATOM   3497   C   GLY   320   6.964   21.130   7.951   1.00   0.00   0.396   9.82   4.00       ATOM   3498   O   GLY   320   7.638   22.068   7.492   1.00   0.00   −0.396   8.17   −17.40       ATOM   3499   N   VAL   321   5.809   21.317   8.582   1.00   0.00   −0.650   9.00   −17.40       ATOM   3500   HN   VAL   321   5.263   20.505   8.905   1.00   0.00   0.440   0.00   0.00       ATOM   3501   CA   VAL   321   5.312   22.665   8.817   1.00   0.00   0.158   9.40   4.00       ATOM   3502   HA   VAL   321   5.337   23.172   7.852   1.00   0.00   0.053   0.00   0.00       ATOM   3503   CB   VAL   321   3.883   22.646   9.373   1.00   0.00   −0.053   9.40   4.00       ATOM   3504   HB   VAL   321   3.812   21.963   10.220   1.00   0.00   0.053   0.00   0.00       ATOM   3505   CG1   VAL   321   3.473   24.040   9.841   1.00   0.00   −0.159   16.15   4.00       ATOM   3506   HG1   VAL   321   2.456   24.007   10.232   1.00   0.00   0.053   0.00   0.00       ATOM   3507   HG1   VAL   321   4.152   24.375   10.624   1.00   0.00   0.053   0.00   0.00       ATOM   3508   HG1   VAL   321   3.516   24.733   9.001   1.00   0.00   0.053   0.00   0.00       ATOM   3509   CG2   VAL   321   2.942   22.152   8.294   1.00   0.00   −0.159   16.15   4.00       ATOM   3510   HG2   VAL   321   1.922   22.134   8.680   1.00   0.00   0.053   0.00   0.00       ATOM   3511   HG2   VAL   321   2.992   22.819   7.433   1.00   0.00   0.053   0.00   0.00       ATOM   3512   HG2   VAL   321   3.232   21.146   7.991   1.00   0.00   0.053   0.00   0.00       ATOM   3513   C   VAL   321   6.254   23.296   9.830   1.00   0.00   0.396   9.82   4.00       ATOM   3514   O   VAL   321   6.976   24.247   9.512   1.00   0.00   −0.396   8.17   −17.40       ATOM   3515   N   SER   322   6.255   22.759   11.047   1.00   0.00   −0.650   9.00   −17.40       ATOM   3516   HN   SER   322   5.622   21.974   11.259   1.00   0.00   0.440   0.00   0.00       ATOM   3517   CA   SER   322   7.144   23.272   12.083   1.00   0.00   0.158   9.40   4.00       ATOM   3518   HA   SER   322   6.929   24.329   12.235   1.00   0.00   0.053   0.00   0.00       ATOM   3519   CB   SER   322   6.973   22.510   13.406   1.00   0.00   0.007   12.77   4.00       ATOM   3520   HB1   SER   322   7.633   22.886   14.187   1.00   0.00   0.053   0.00   0.00       ATOM   3521   HB2   SER   322   7.190   21.447   13.301   1.00   0.00   0.053   0.00   0.00       ATOM   3522   OG   SER   322   5.654   22.604   13.912   1.00   0.00   −0.537   11.04   −17.40       ATOM   3523   HG   SER   322   5.398   23.595   14.023   1.00   0.00   0.424   0.00   0.00       ATOM   3524   C   SER   322   8.582   23.088   11.627   1.00   0.00   0.396   9.82   4.00       ATOM   3525   O   SER   322   8.883   22.248   10.771   1.00   0.00   −0.396   8.17   −17.40       ATOM   3526   N   HIS   323S   9.468   23.882   12.211   1.00   0.00   −0.650   9.00   −17.40       ATOM   3527   HN   HIS   323S   9.144   24.581   12.894   1.00   0.00   0.440   0.00   0.00       ATOM   3528   CA   HIS   323S   10.882   23.788   11.909   1.00   0.00   0.158   9.40   4.00       ATOM   3529   HA   HIS   323S   10.950   23.686   10.826   1.00   0.00   0.053   0.00   0.00       ATOM   3530   CB   HIS   323S   11.577   25.075   12.358   1.00   0.00   −0.106   12.77   4.00       ATOM   3531   HB1   HIS   323S   12.618   25.131   12.040   1.00   0.00   0.053   0.00   0.00       ATOM   3532   HB2   HIS   323S   11.592   25.195   13.441   1.00   0.00   0.053   0.00   0.00       ATOM   3533   CG   HIS   323S   10.923   26.313   11.822   1.00   0.00   −0.050   7.26   0.60       ATOM   3534   CD2   HIS   323S   10.432   27.410   12.448   1.00   0.00   −0.177   10.80   0.60       ATOM   3535   HD2   HIS   323S   10.458   27.609   13.519   1.00   0.00   0.127   0.00   0.00       ATOM   3536   ND1   HIS   323S   10.671   26.494   10.477   1.00   0.00   0.207   9.25   −17.40       ATOM   3537   HD1   HIS   323S   10.925   25.833   9.729   1.00   0.00   0.393   0.00   0.00       ATOM   3538   CE1   HIS   323S   10.052   27.649   10.299   1.00   0.00   −0.227   10.80   0.60       ATOM   3539   HE1   HIS   323S   9.727   28.056   9.342   1.00   0.00   0.127   0.00   0.00       ATOM   3540   NE2   HIS   323S   9.894   28.225   11.478   1.00   0.00   0.207   9.25   −17.40       ATOM   3541   HE2   HIS   323S   9.441   29.135   11.644   1.00   0.00   0.393   0.00   0.00       ATOM   3542   C   HIS   323S   11.392   22.543   12.658   1.00   0.00   0.396   9.82   4.00       ATOM   3543   O   HIS   323S   10.748   22.069   13.603   1.00   0.00   −0.396   8.17   −17.40       ATOM   3544   N   GLY   324   12.534   22.013   12.231   1.00   0.00   −0.650   9.00   −17.40       ATOM   3545   HN   GLY   324   13.053   22.467   11.467   1.00   0.00   0.440   0.00   0.00       ATOM   3546   CA   GLY   324   13.054   20.799   12.833   1.00   0.00   0.105   9.40   4.00       ATOM   3547   HA1   GLY   324   13.786   20.403   12.129   1.00   0.00   0.053   0.00   0.00       ATOM   3548   HA2   GLY   324   12.198   20.137   12.965   1.00   0.00   0.053   0.00   0.00       ATOM   3549   C   GLY   324   13.766   20.773   14.178   1.00   0.00   0.396   9.82   4.00       ATOM   3550   O   GLY   324   14.357   19.738   14.502   1.00   0.00   −0.396   8.17   −17.40       ATOM   3551   N   GLN   325   13.728   21.843   14.973   1.00   0.00   −0.650   9.00   −17.40       ATOM   3552   HN   GLN   325   13.209   22.688   14.693   1.00   0.00   0.440   0.00   0.00       ATOM   3553   CA   GLN   325   14.439   21.791   16.253   1.00   0.00   0.158   9.40   4.00       ATOM   3554   HA   GLN   325   15.457   21.450   16.067   1.00   0.00   0.053   0.00   0.00       ATOM   3555   CB   GLN   325   14.596   23.177   16.878   1.00   0.00   −0.106   12.77   4.00       ATOM   3556   HB1   GLN   325   13.635   23.616   17.146   1.00   0.00   0.053   0.00   0.00       ATOM   3557   HB2   GLN   325   15.084   23.878   16.201   1.00   0.00   0.053   0.00   0.00       ATOM   3558   CG   GLN   325   15.436   23.139   18.156   1.00   0.00   −0.106   12.77   4.00       ATOM   3559   HG1   GLN   325   16.217   22.379   18.140   1.00   0.00   0.053   0.00   0.00       ATOM   3560   HG2   GLN   325   14.853   22.930   19.053   1.00   0.00   0.053   0.00   0.00       ATOM   3561   CD   GLN   325   16.160   24.449   18.447   1.00   0.00   0.396   9.82   4.00       ATOM   3562   OE1   GLN   325   15.533   25.478   18.719   1.00   0.00   −0.396   8.17   −17.40       ATOM   3563   NE2   GLN   325   17.492   24.415   18.384   1.00   0.00   −0.879   13.25   −17.40       ATOM   3564   HE2   GLN   325   17.974   23.534   18.153   1.00   0.00   0.440   0.00   0.00       ATOM   3565   HE2   GLN   325   18.038   25.269   18.565   1.00   0.00   0.440   0.00   0.00       ATOM   3566   C   GLN   325   13.811   20.848   17.271   1.00   0.00   0.396   9.82   4.00       ATOM   3567   O   GLN   325   14.502   20.013   17.863   1.00   0.00   −0.396   8.17   −17.40       ATOM   3568   N   PHE   326   12.509   20.976   17.485   1.00   0.00   −0.650   9.00   −17.40       ATOM   3569   HN   PHE   326   11.976   21.696   16.977   1.00   0.00   0.440   0.00   0.00       ATOM   3570   CA   PHE   326   11.829   20.109   18.428   1.00   0.00   0.158   9.40   4.00       ATOM   3571   HA   PHE   326   12.285   20.212   19.412   1.00   0.00   0.053   0.00   0.00       ATOM   3572   CB   PHE   326   10.357   20.511   18.564   1.00   0.00   −0.106   12.77   4.00       ATOM   3573   HB1   PHE   326   9.765   20.309   17.670   1.00   0.00   0.053   0.00   0.00       ATOM   3574   HB2   PHE   326   10.211   21.572   18.767   1.00   0.00   0.053   0.00   0.00       ATOM   3575   CG   PHE   326   9.642   19.801   19.672   1.00   0.00   0.000   7.26   0.60       ATOM   3576   CD1   PHE   326   10.205   19.736   20.947   1.00   0.00   −0.127   10.80   0.60       ATOM   3577   HD1   PHE   326   11.155   20.233   21.140   1.00   0.00   0.127   0.00   0.00       ATOM   3578   CD2   PHE   326   8.427   19.169   19.443   1.00   0.00   −0.127   10.80   0.60       ATOM   3579   HD2   PHE   326   7.972   19.216   18.453   1.00   0.00   0.127   0.00   0.00       ATOM   3580   CE1   PHE   326   9.576   19.050   21.968   1.00   0.00   −0.127   10.80   0.60       ATOM   3581   HE1   PHE   326   10.028   19.005   22.958   1.00   0.00   0.127   0.00   0.00       ATOM   3582   CE2   PHE   326   7.788   18.480   20.459   1.00   0.00   −0.127   10.80   0.60       ATOM   3583   HE2   PHE   326   6.834   17.987   20.267   1.00   0.00   0.127   0.00   0.00       ATOM   3584   CZ   PHE   326   8.361   18.416   21.724   1.00   0.00   −0.127   10.80   0.60       ATOM   3585   HZ   PHE   326   7.859   17.870   22.523   1.00   0.00   0.127   0.00   0.00       ATOM   3586   C   PHE   326   11.946   18.659   17.964   1.00   0.00   0.396   9.82   4.00       ATOM   3587   O   PHE   326   12.147   17.757   18.786   1.00   0.00   −0.396   8.17   −17.40       ATOM   3588   N   PHE   327   11.847   18.437   16.653   1.00   0.00   −0.650   9.00   −17.40       ATOM   3589   HN   PHE   327   11.684   19.232   16.019   1.00   0.00   0.440   0.00   0.00       ATOM   3590   CA   PHE   327   11.964   17.086   16.092   1.00   0.00   0.158   9.40   4.00       ATOM   3591   HA   PHE   327   11.279   16.405   16.598   1.00   0.00   0.053   0.00   0.00       ATOM   3592   CB   PHE   327   11.633   17.061   14.584   1.00   0.00   −0.106   12.77   4.00       ATOM   3593   HB1   PHE   327   12.193   17.794   14.004   1.00   0.00   0.053   0.00   0.00       ATOM   3594   HB2   PHE   327   10.584   17.265   14.365   1.00   0.00   0.053   0.00   0.00       ATOM   3595   CG   PHE   327   11.923   15.726   13.923   1.00   0.00   0.000   7.26   0.60       ATOM   3596   CD1   PHE   327   10.920   14.762   13.796   1.00   0.00   −0.127   10.80   0.60       ATOM   3597   HD1   PHE   327   9.902   15.003   14.101   1.00   0.00   0.127   0.00   0.00       ATOM   3598   CD2   PHE   327   13.222   15.402   13.519   1.00   0.00   −0.127   10.80   0.60       ATOM   3599   HD2   PHE   327   14.011   16.148   13.606   1.00   0.00   0.127   0.00   0.00       ATOM   3600   CE1   PHE   327   11.202   13.488   13.282   1.00   0.00   −0.127   10.80   0.60       ATOM   3601   HE1   PHE   327   10.408   12.746   13.190   1.00   0.00   0.127   0.00   0.00       ATOM   3602   CE2   PHE   327   13.526   14.135   13.004   1.00   0.00   −0.127   10.80   0.60       ATOM   3603   HE2   PHE   327   14.544   13.898   12.696   1.00   0.00   0.127   0.00   0.00       ATOM   3604   CZ   PHE   327   12.512   13.171   12.886   1.00   0.00   −0.127   10.80   0.60       ATOM   3605   HZ   PHE   327   12.740   12.181   12.489   1.00   0.00   0.127   0.00   0.00       ATOM   3606   C   PHE   327   13.385   16.564   16.263   1.00   0.00   0.396   9.82   4.00       ATOM   3607   O   PHE   327   13.592   15.379   16.554   1.00   0.00   −0.396   8.17   −17.40       ATOM   3608   N   ASP   328P   14.358   17.453   16.073   1.00   0.00   −0.650   9.00   −17.40       ATOM   3609   HN   ASP   328P   14.106   18.430   15.866   1.00   0.00   0.440   0.00   0.00       ATOM   3610   CA   ASP   328P   15.766   17.090   16.148   1.00   0.00   0.158   9.40   4.00       ATOM   3611   HA   ASP   328P   15.907   16.173   15.575   1.00   0.00   0.053   0.00   0.00       ATOM   3612   CB   ASP   328P   16.637   18.167   15.483   1.00   0.00   −0.336   12.77   4.00       ATOM   3613   HB1   ASP   328P   17.620   18.261   15.943   1.00   0.00   0.053   0.00   0.00       ATOM   3614   HB2   ASP   328P   16.191   19.160   15.528   1.00   0.00   0.053   0.00   0.00       ATOM   3615   CG   ASP   328P   16.895   17.893   13.999   1.00   0.00   0.297   9.82   4.00       ATOM   3616   OD1   ASP   328P   16.766   16.723   13.555   1.00   0.00   −0.534   8.17   −18.95       ATOM   3617   OD2   ASP   328P   17.254   18.855   13.273   1.00   0.00   −0.534   8.17   −18.95       ATOM   3618   C   ASP   328P   16.306   16.834   17.545   1.00   0.00   0.396   9.82   4.00       ATOM   3619   O   ASP   328P   17.203   16.003   17.731   1.00   0.00   −0.396   8.17   −17.40       ATOM   3620   N   GLN   329   15.765   17.537   18.529   1.00   0.00   −0.650   9.00   −17.40       ATOM   3621   HN   GLN   329   14.994   18.192   18.333   1.00   0.00   0.440   0.00   0.00       ATOM   3622   CA   GLN   329   16.262   17.381   19.886   1.00   0.00   0.158   9.40   4.00       ATOM   3623   HA   GLN   329   17.258   16.943   19.836   1.00   0.00   0.053   0.00   0.00       ATOM   3624   CB   GLN   329   16.415   18.748   20.534   1.00   0.00   −0.106   12.77   4.00       ATOM   3625   HB1   GLN   329   16.656   18.690   21.595   1.00   0.00   0.053   0.00   0.00       ATOM   3626   HB2   GLN   329   15.511   19.353   20.468   1.00   0.00   0.053   0.00   0.00       ATOM   3627   CG   GLN   329   17.513   19.579   19.907   1.00   0.00   −0.106   12.77   4.00       ATOM   3628   HG1   GLN   329   17.257   19.882   18.891   1.00   0.00   0.053   0.00   0.00       ATOM   3629   HG2   GLN   329   18.452   19.029   19.852   1.00   0.00   0.053   0.00   0.00       ATOM   3630   CD   GLN   329   17.778   20.835   20.694   1.00   0.00   0.396   9.82   4.00       ATOM   3631   OE1   GLN   329   16.900   21.690   20.827   1.00   0.00   −0.396   8.17   −17.40       ATOM   3632   NE2   GLN   329   18.989   20.956   21.231   1.00   0.00   −0.879   13.25   −17.40       ATOM   3633   HE2   GLN   329   19.690   20.214   21.092   1.00   0.00   0.440   0.00   0.00       ATOM   3634   HE2   GLN   329   19.225   21.791   21.785   1.00   0.00   0.440   0.00   0.00       ATOM   3635   C   GLN   329   15.414   16.489   20.766   1.00   0.00   0.396   9.82   4.00       ATOM   3636   O   GLN   329   15.855   16.067   21.835   1.00   0.00   −0.396   8.17   −17.40       ATOM   3637   N   HIS   330S   14.212   16.172   20.308   1.00   0.00   −0.650   9.00   −17.40       ATOM   3638   HN   HIS   330S   13.897   16.513   19.388   1.00   0.00   0.440   0.00   0.00       ATOM   3639   CA   HIS   330S   13.346   15.339   21.118   1.00   0.00   0.158   9.40   4.00       ATOM   3640   HA   HIS   330S   13.973   14.821   21.843   1.00   0.00   0.053   0.00   0.00       ATOM   3641   CB   HIS   330S   12.387   16.225   21.908   1.00   0.00   −0.106   12.77   4.00       ATOM   3642   HB1   HIS   330S   11.748   16.843   21.277   1.00   0.00   0.053   0.00   0.00       ATOM   3643   HB2   HIS   330S   12.891   16.923   22.575   1.00   0.00   0.053   0.00   0.00       ATOM   3644   CG   HIS   330S   11.449   15.456   22.782   1.00   0.00   −0.050   7.26   0.60       ATOM   3645   CD2   HIS   330S   10.127   15.184   22.649   1.00   0.00   −0.177   10.80   0.60       ATOM   3646   HD2   HIS   330S   9.471   15.531   21.850   1.00   0.00   0.127   0.00   0.00       ATOM   3647   ND1   HIS   330S   11.861   14.815   23.934   1.00   0.00   0.207   9.25   −17.40       ATOM   3648   HD1   HIS   330S   12.818   14.828   24.314   1.00   0.00   0.393   0.00   0.00       ATOM   3649   CE1   HIS   330S   10.833   14.181   24.472   1.00   0.00   −0.227   10.80   0.60       ATOM   3650   HE1   HIS   330S   10.857   13.588   25.386   1.00   0.00   0.127   0.00   0.00       ATOM   3651   NE2   HIS   330S   9.769   14.388   23.711   1.00   0.00   0.207   9.25   −17.40       ATOM   3652   HE2   HIS   330S   8.825   14.013   23.886   1.00   0.00   0.393   0.00   0.00       ATOM   3653   C   HIS   330S   12.530   14.261   20.400   1.00   0.00   0.396   9.82   4.00       ATOM   3654   O   HIS   330S   12.694   13.069   20.667   1.00   0.00   −0.396   8.17   −17.40       ATOM   3655   N   LEU   331   11.657   14.687   19.490   1.00   0.00   −0.650   9.00   −17.40       ATOM   3656   HN   LEU   331   11.605   15.692   19.274   1.00   0.00   0.440   0.00   0.00       ATOM   3657   CA   LEU   331   10.777   13.769   18.795   1.00   0.00   0.158   9.40   4.00       ATOM   3658   HA   LEU   331   10.081   13.361   19.528   1.00   0.00   0.053   0.00   0.00       ATOM   3659   CB   LEU   331   9.901   14.529   17.798   1.00   0.00   −0.106   12.77   4.00       ATOM   3660   HB1   LEU   331   9.291   13.794   17.272   1.00   0.00   0.053   0.00   0.00       ATOM   3661   HB2   LEU   331   10.566   15.057   17.114   1.00   0.00   0.053   0.00   0.00       ATOM   3662   CG   LEU   331   8.928   15.581   18.359   1.00   0.00   −0.053   9.40   4.00       ATOM   3663   HG   LEU   331   9.512   16.310   18.920   1.00   0.00   0.053   0.00   0.00       ATOM   3664   CD1   LEU   331   8.225   16.232   17.188   1.00   0.00   −0.159   16.15   4.00       ATOM   3665   HD1   LEU   331   7.526   16.984   17.555   1.00   0.00   0.053   0.00   0.00       ATOM   3666   HD1   LEU   331   8.961   16.706   16.539   1.00   0.00   0.053   0.00   0.00       ATOM   3667   HD1   LEU   331   7.679   15.475   16.624   1.00   0.00   0.053   0.00   0.00       ATOM   3668   CD2   LEU   331   7.913   14.967   19.305   1.00   0.00   −0.159   16.15   4.00       ATOM   3669   HD2   LEU   331   7.246   15.744   19.677   1.00   0.00   0.053   0.00   0.00       ATOM   3670   HD2   LEU   331   7.331   14.213   18.775   1.00   0.00   0.053   0.00   0.00       ATOM   3671   HD2   LEU   331   8.431   14.501   20.143   1.00   0.00   0.053   0.00   0.00       ATOM   3672   C   LEU   331   11.420   12.582   18.100   1.00   0.00   0.396   9.82   4.00       ATOM   3673   O   LEU   331   10.867   11.480   18.147   1.00   0.00   −0.396   8.17   −17.40       ATOM   3674   N   LYS   332S   12.574   12.795   17.465   1.00   0.00   −0.650   9.00   −17.40       ATOM   3675   HN   LYS   332S   13.000   13.732   17.487   1.00   0.00   0.440   0.00   0.00       ATOM   3676   CA   LYS   332S   13.243   11.714   16.736   1.00   0.00   0.158   9.40   4.00       ATOM   3677   HA   LYS   332S   12.584   11.219   16.022   1.00   0.00   0.053   0.00   0.00       ATOM   3678   CB   LYS   332S   14.422   12.261   15.897   1.00   0.00   −0.106   12.77   4.00       ATOM   3679   HB1   LYS   332S   14.058   13.106   15.313   1.00   0.00   0.053   0.00   0.00       ATOM   3680   HB2   LYS   332S   14.772   11.461   15.243   1.00   0.00   0.053   0.00   0.00       ATOM   3681   CG   LYS   332S   15.646   12.757   16.724   1.00   0.00   −0.106   12.77   4.00       ATOM   3682   HG1   LYS   332S   16.079   11.977   17.350   1.00   0.00   0.053   0.00   0.00       ATOM   3683   HG2   LYS   332S   15.399   13.576   17.398   1.00   0.00   0.053   0.00   0.00       ATOM   3684   CD   LYS   332S   16.810   13.279   15.832   1.00   0.00   −0.106   12.77   4.00       ATOM   3685   HD1   LYS   332S   17.462   13.945   16.396   1.00   0.00   0.053   0.00   0.00       ATOM   3686   HD2   LYS   332S   16.424   13.830   14.974   1.00   0.00   0.053   0.00   0.00       ATOM   3687   CE   LYS   332S   17.652   12.125   15.310   1.00   0.00   0.099   12.77   4.00       ATOM   3688   HE1   LYS   332S   17.050   11.551   14.604   1.00   0.00   0.053   0.00   0.00       ATOM   3689   HE2   LYS   332S   17.945   11.503   16.156   1.00   0.00   0.053   0.00   0.00       ATOM   3690   NZ   LYS   332S   18.904   12.555   14.601   1.00   0.00   −0.045   13.25   −39.20       ATOM   3691   HZ1   LYS   332S   19.418   11.723   14.278   1.00   0.00   0.280   0.00   0.00       ATOM   3692   HZ2   LYS   332S   18.656   13.141   13.791   1.00   0.00   0.280   0.00   0.00       ATOM   3693   HZ3   LYS   332S   19.496   13.095   15.247   1.00   0.00   0.280   0.00   0.00       ATOM   3694   C   LYS   332S   13.764   10.621   17.659   1.00   0.00   0.396   9.82   4.00       ATOM   3695   O   LYS   332S   14.106   9.541   17.201   1.00   0.00   −0.396   8.17   −17.40       ATOM   3696   N   PHE   333   13.824   10.893   18.955   1.00   0.00   −0.650   9.00   −17.40       ATOM   3697   HN   PHE   333   13.492   11.801   19.309   1.00   0.00   0.440   0.00   0.00       ATOM   3698   CA   PHE   333   14.363   9.897   19.879   1.00   0.00   0.158   9.40   4.00       ATOM   3699   HA   PHE   333   15.045   9.255   19.322   1.00   0.00   0.053   0.00   0.00       ATOM   3700   CB   PHE   333   15.223   10.592   20.943   1.00   0.00   −0.106   12.77   4.00       ATOM   3701   HB1   PHE   333   15.616   9.900   21.687   1.00   0.00   0.053   0.00   0.00       ATOM   3702   HB2   PHE   333   14.674   11.350   21.501   1.00   0.00   0.053   0.00   0.00       ATOM   3703   CG   PHE   333   16.416   11.292   20.362   1.00   0.00   0.000   7.26   0.60       ATOM   3704   CD1   PHE   333   16.505   12.681   20.382   1.00   0.00   −0.127   10.80   0.60       ATOM   3705   HD1   PHE   333   15.729   13.262   20.880   1.00   0.00   0.127   0.00   0.00       ATOM   3706   CD2   PHE   333   17.420   10.556   19.726   1.00   0.00   −0.127   10.80   0.60       ATOM   3707   HD2   PHE   333   17.361   9.467   19.711   1.00   0.00   0.127   0.00   0.00       ATOM   3708   CE1   PHE   333   17.577   13.340   19.770   1.00   0.00   −0.127   10.80   0.60       ATOM   3709   HE1   PHE   333   17.634   14.428   19.792   1.00   0.00   0.127   0.00   0.00       ATOM   3710   CE2   PHE   333   18.498   11.197   19.109   1.00   0.00   −0.127   10.80   0.60       ATOM   3711   HE2   PHE   333   19.275   10.613   18.615   1.00   0.00   0.127   0.00   0.00       ATOM   3712   CZ   PHE   333   18.571   12.600   19.131   1.00   0.00   −0.127   10.80   0.60       ATOM   3713   HZ   PHE   333   19.404   13.109   18.648   1.00   0.00   0.127   0.00   0.00       ATOM   3714   C   PHE   333   13.335   8.995   20.540   1.00   0.00   0.396   9.82   4.00       ATOM   3715   O   PHE   333   13.700   8.057   21.252   1.00   0.00   −0.396   8.17   −17.40       ATOM   3716   N   ILE   334   12.055   9.262   20.286   1.00   0.00   −0.650   9.00   −17.40       ATOM   3717   HN   ILE   334   11.815   10.052   19.670   1.00   0.00   0.440   0.00   0.00       ATOM   3718   CA   ILE   334   10.988   8.457   20.862   1.00   0.00   0.158   9.40   4.00       ATOM   3719   HA   ILE   334   11.190   8.351   21.928   1.00   0.00   0.053   0.00   0.00       ATOM   3720   CB   ILE   334   9.624   9.176   20.700   1.00   0.00   −0.053   9.40   4.00       ATOM   3721   HB   ILE   334   9.401   9.368   19.650   1.00   0.00   0.053   0.00   0.00       ATOM   3722   CG2   ILE   334   8.493   8.340   21.264   1.00   0.00   −0.159   16.15   4.00       ATOM   3723   HG2   ILE   334   7.549   8.870   21.135   1.00   0.00   0.053   0.00   0.00       ATOM   3724   HG2   ILE   334   8.447   7.386   20.737   1.00   0.00   0.053   0.00   0.00       ATOM   3725   HG2   ILE   334   8.667   8.160   22.325   1.00   0.00   0.053   0.00   0.00       ATOM   3726   CG1   ILE   334   9.691   10.528   21.417   1.00   0.00   −0.106   12.77   4.00       ATOM   3727   HG1   ILE   334   8.694   10.970   21.404   1.00   0.00   0.053   0.00   0.00       ATOM   3728   HG1   ILE   334   10.400   11.161   20.884   1.00   0.00   0.053   0.00   0.00       ATOM   3729   CD1   ILE   334   10.142   10.456   22.871   1.00   0.00   −0.159   16.15   4.00       ATOM   3730   HD1   ILE   334   10.159   11.459   23.296   1.00   0.00   0.053   0.00   0.00       ATOM   3731   HD1   ILE   334   9.448   9.833   23.436   1.00   0.00   0.053   0.00   0.00       ATOM   3732   HD1   ILE   334   11.141   10.023   22.921   1.00   0.00   0.053   0.00   0.00       ATOM   3733   C   ILE   334   11.000   7.101   20.162   1.00   0.00   0.396   9.82   4.00       ATOM   3734   O   ILE   334   10.825   7.015   18.941   1.00   0.00   −0.396   8.17   −17.40       ATOM   3735   N   LYS   335S   11.215   6.048   20.946   1.00   0.00   −0.650   9.00   −17.40       ATOM   3736   HN   LYS   335S   11.325   6.199   21.959   1.00   0.00   0.440   0.00   0.00       ATOM   3737   CA   LYS   335S   11.301   4.687   20.426   1.00   0.00   0.158   9.40   4.00       ATOM   3738   HA   LYS   335S   11.908   4.718   19.521   1.00   0.00   0.053   0.00   0.00       ATOM   3739   CB   LYS   335S   12.043   3.800   21.433   1.00   0.00   −0.106   12.77   4.00       ATOM   3740   HB1   LYS   335S   11.533   3.711   22.392   1.00   0.00   0.053   0.00   0.00       ATOM   3741   HB2   LYS   335S   13.043   4.158   21.674   1.00   0.00   0.053   0.00   0.00       ATOM   3742   CG   LYS   335S   12.240   2.362   20.951   1.00   0.00   −0.106   12.77   4.00       ATOM   3743   HG1   LYS   335S   12.912   2.294   20.095   1.00   0.00   0.053   0.00   0.00       ATOM   3744   HG2   LYS   335S   11.307   1.891   20.640   1.00   0.00   0.053   0.00   0.00       ATOM   3745   CD   LYS   335S   12.833   1.456   22.029   1.00   0.00   −0.106   12.77   4.00       ATOM   3746   HD1   LYS   335S   12.154   1.362   22.876   1.00   0.00   0.053   0.00   0.00       ATOM   3747   HD2   LYS   335S   13.777   1.855   22.398   1.00   0.00   0.053   0.00   0.00       ATOM   3748   CE   LYS   335S   13.098   0.052   21.480   1.00   0.00   0.099   12.77   4.00       ATOM   3749   HE1   LYS   335S   12.172   −0.454   21.206   1.00   0.00   0.053   0.00   0.00       ATOM   3750   HE2   LYS   335S   13.605   −0.577   22.211   1.00   0.00   0.053   0.00   0.00       ATOM   3751   NZ   LYS   335S   13.960   0.090   20.255   1.00   0.00   −0.045   13.25   −39.20       ATOM   3752   HZ1   LYS   335S   14.116   −0.869   19.915   1.00   0.00   0.280   0.00   0.00       ATOM   3753   HZ2   LYS   335S   13.491   0.641   19.522   1.00   0.00   0.280   0.00   0.00       ATOM   3754   HZ3   LYS   335S   14.865   0.524   20.485   1.00   0.00   0.280   0.00   0.00       ATOM   3755   C   LYS   335S   9.986   3.992   20.045   1.00   0.00   0.396   9.82   4.00       ATOM   3756   O   LYS   335S   8.993   4.029   20.783   1.00   0.00   −0.396   8.17   −17.40       ATOM   3757   N   LEU   336   9.998   3.333   18.891   1.00   0.00   −0.650   9.00   −17.40       ATOM   3758   HN   LEU   336   10.848   3.344   18.310   1.00   0.00   0.440   0.00   0.00       ATOM   3759   CA   LEU   336   8.826   2.593   18.433   1.00   0.00   0.158   9.40   4.00       ATOM   3760   HA   LEU   336   7.907   3.109   18.712   1.00   0.00   0.053   0.00   0.00       ATOM   3761   CB   LEU   336   8.850   2.448   16.903   1.00   0.00   −0.106   12.77   4.00       ATOM   3762   HB1   LEU   336   9.711   1.832   16.642   1.00   0.00   0.053   0.00   0.00       ATOM   3763   HB2   LEU   336   8.936   3.447   16.476   1.00   0.00   0.053   0.00   0.00       ATOM   3764   CG   LEU   336   7.618   1.790   16.250   1.00   0.00   −0.053   9.40   4.00       ATOM   3765   HG   LEU   336   7.510   0.773   16.629   1.00   0.00   0.053   0.00   0.00       ATOM   3766   CD1   LEU   336   6.381   2.597   16.592   1.00   0.00   −0.159   16.15   4.00       ATOM   3767   HD1   LEU   336   5.507   2.135   16.132   1.00   0.00   0.053   0.00   0.00       ATOM   3768   HD1   LEU   336   6.251   2.622   17.674   1.00   0.00   0.053   0.00   0.00       ATOM   3769   HD1   LEU   336   6.494   3.613   16.216   1.00   0.00   0.053   0.00   0.00       ATOM   3770   CD2   LEU   336   7.781   1.735   14.723   1.00   0.00   −0.159   16.15   4.00       ATOM   3771   HD2   LEU   336   6.901   1.267   14.280   1.00   0.00   0.053   0.00   0.00       ATOM   3772   HD2   LEU   336   7.889   2.746   14.332   1.00   0.00   0.053   0.00   0.00       ATOM   3773   HD2   LEU   336   8.667   1.151   14.472   1.00   0.00   0.053   0.00   0.00       ATOM   3774   C   LEU   336   8.790   1.202   19.048   1.00   0.00   0.396   9.82   4.00       ATOM   3775   O   LEU   336   9.768   0.445   18.954   1.00   0.00   −0.396   8.17   −17.40       ATOM   3776   N   ASN   337   7.674   0.845   19.676   1.00   0.00   −0.650   9.00   −17.40       ATOM   3777   HN   ASN   337   6.899   1.517   19.771   1.00   0.00   0.440   0.00   0.00       ATOM   3778   CA   ASN   337   7.546   −0.494   20.228   1.00   0.00   0.158   9.40   4.00       ATOM   3779   HA   ASN   337   8.322   −0.676   20.970   1.00   0.00   0.053   0.00   0.00       ATOM   3780   CB   ASN   337   6.190   −0.674   20.913   1.00   0.00   −0.106   12.77   4.00       ATOM   3781   HB1   ASN   337   5.362   −0.540   20.216   1.00   0.00   0.053   0.00   0.00       ATOM   3782   HB2   ASN   337   6.044   0.043   21.720   1.00   0.00   0.053   0.00   0.00       ATOM   3783   CG   ASN   337   6.043   −2.045   21.512   1.00   0.00   0.396   9.82   4.00       ATOM   3784   OD1   ASN   337   6.814   −2.433   22.392   1.00   0.00   −0.396   8.17   −17.40       ATOM   3785   ND2   ASN   337   5.064   −2.798   21.040   1.00   0.00   −0.879   13.25   −17.40       ATOM   3786   HD2   ASN   337   4.442   −2.433   20.304   1.00   0.00   0.440   0.00   0.00       ATOM   3787   HD2   ASN   337   4.922   −3.749   21.408   1.00   0.00   0.440   0.00   0.00       ATOM   3788   C   ASN   337   7.677   −1.546   19.121   1.00   0.00   0.396   9.82   4.00       ATOM   3789   O   ASN   337   7.123   −1.387   18.026   1.00   0.00   −0.396   8.17   −17.40       ATOM   3790   N   GLN   338   8.401   −2.622   19.417   1.00   0.00   −0.650   9.00   −17.40       ATOM   3791   HN   GLN   338   8.827   −2.695   20.351   1.00   0.00   0.440   0.00   0.00       ATOM   3792   CA   GLN   338   8.609   −3.700   18.458   1.00   0.00   0.158   9.40   4.00       ATOM   3793   HA   GLN   338   8.149   −3.497   17.490   1.00   0.00   0.053   0.00   0.00       ATOM   3794   CB   GLN   338   10.105   −3.885   18.188   1.00   0.00   −0.106   12.77   4.00       ATOM   3795   HB1   GLN   338   10.230   −4.740   17.524   1.00   0.00   0.053   0.00   0.00       ATOM   3796   HB2   GLN   338   10.606   −4.061   19.139   1.00   0.00   0.053   0.00   0.00       ATOM   3797   CG   GLN   338   10.774   −2.681   17.526   1.00   0.00   −0.106   12.77   4.00       ATOM   3798   HG1   GLN   338   11.845   −2.822   17.383   1.00   0.00   0.053   0.00   0.00       ATOM   3799   HG2   GLN   338   10.664   −1.767   18.110   1.00   0.00   0.053   0.00   0.00       ATOM   3800   CD   GLN   338   10.200   −2.376   16.150   1.00   0.00   0.396   9.82   4.00       ATOM   3801   OE1   GLN   338   10.590   −1.397   15.503   1.00   0.00   −0.396   8.17   −17.40       ATOM   3802   NE2   GLN   338   9.272   −3.215   15.694   1.00   0.00   −0.879   13.25   −17.40       ATOM   3803   HE2   GLN   338   8.977   −4.018   16.267   1.00   0.00   0.440   0.00   0.00       ATOM   3804   HE2   GLN   338   8.848   −3.060   14.767   1.00   0.00   0.440   0.00   0.00       ATOM   3805   C   GLN   338   8.028   −5.029   18.931   1.00   0.00   0.396   9.82   4.00       ATOM   3806   O   GLN   338   7.795   −5.922   18.128   1.00   0.00   −0.396   8.17   −17.40       ATOM   3807   N   GLN   339   7.805   −5.166   20.235   1.00   0.00   −0.650   9.00   −17.40       ATOM   3808   HN   GLN   339   8.011   −4.385   20.874   1.00   0.00   0.440   0.00   0.00       ATOM   3809   CA   GLN   339   7.269   −6.417   20.766   1.00   0.00   0.158   9.40   4.00       ATOM   3810   HA   GLN   339   7.557   −7.250   20.125   1.00   0.00   0.053   0.00   0.00       ATOM   3811   CB   GLN   339   7.841   −6.712   22.158   1.00   0.00   −0.106   12.77   4.00       ATOM   3812   HB1   GLN   339   7.588   −5.934   22.879   1.00   0.00   0.053   0.00   0.00       ATOM   3813   HB2   GLN   339   8.928   −6.787   22.148   1.00   0.00   0.053   0.00   0.00       ATOM   3814   CG   GLN   339   7.316   −8.026   22.729   1.00   0.00   −0.106   12.77   4.00       ATOM   3815   HG1   GLN   339   7.538   −8.895   22.110   1.00   0.00   0.053   0.00   0.00       ATOM   3816   HG2   GLN   339   6.234   −8.047   22.860   1.00   0.00   0.053   0.00   0.00       ATOM   3817   CD   GLN   339   7.880   −8.369   24.096   1.00   0.00   0.396   9.82   4.00       ATOM   3818   OE1   GLN   339   7.400   −9.302   24.753   1.00   0.00   −0.396   8.17   −17.40       ATOM   3819   NE2   GLN   339   8.903   −7.628   24.533   1.00   0.00   −0.879   13.25   −17.40       ATOM   3820   HE2   GLN   339   9.269   −6.861   23.950   1.00   0.00   0.440   0.00   0.00       ATOM   3821   HE2   GLN   339   9.325   −7.823   25.452   1.00   0.00   0.440   0.00   0.00       ATOM   3822   C   GLN   339   5.749   −6.350   20.830   1.00   0.00   0.396   9.82   4.00       ATOM   3823   O   GLN   339   5.180   −5.503   21.522   1.00   0.00   −0.396   8.17   −17.40       ATOM   3824   N   PHE   340   5.105   −7.238   20.079   1.00   0.00   −0.650   9.00   −17.40       ATOM   3825   HN   PHE   340   5.649   −7.918   19.529   1.00   0.00   0.440   0.00   0.00       ATOM   3826   CA   PHE   340   3.651   −7.275   20.013   1.00   0.00   0.158   9.40   4.00       ATOM   3827   HA   PHE   340   3.230   −6.304   19.749   1.00   0.00   0.053   0.00   0.00       ATOM   3828   CB   PHE   340   3.183   −8.262   18.931   1.00   0.00   −0.106   12.77   4.00       ATOM   3829   HB1   PHE   340   3.428   −9.299   19.158   1.00   0.00   0.053   0.00   0.00       ATOM   3830   HB2   PHE   340   3.622   −8.069   17.952   1.00   0.00   0.053   0.00   0.00       ATOM   3831   CG   PHE   340   1.698   −8.243   18.712   1.00   0.00   0.000   7.26   0.60       ATOM   3832   CD1   PHE   340   1.146   −7.481   17.688   1.00   0.00   −0.127   10.80   0.60       ATOM   3833   HD1   PHE   340   1.804   −6.950   17.000   1.00   0.00   0.127   0.00   0.00       ATOM   3834   CD2   PHE   340   0.847   −8.923   19.579   1.00   0.00   −0.127   10.80   0.60       ATOM   3835   HD2   PHE   340   1.266   −9.530   20.381   1.00   0.00   0.127   0.00   0.00       ATOM   3836   CE1   PHE   340   −0.233   −7.385   17.527   1.00   0.00   −0.127   10.80   0.60       ATOM   3837   HE1   PHE   340   −0.649   −6.783   16.719   1.00   0.00   0.127   0.00   0.00       ATOM   3838   CE2   PHE   340   −0.542   −8.834   19.431   1.00   0.00   −0.127   10.80   0.60       ATOM   3839   HE2   PHE   340   −1.200   −9.367   20.117   1.00   0.00   0.127   0.00   0.00       ATOM   3840   CZ   PHE   340   −1.080   −8.063   18.406   1.00   0.00   −0.127   10.80   0.60       ATOM   3841   HZ   PHE   340   −2.161   −7.988   18.289   1.00   0.00   0.127   0.00   0.00       ATOM   3842   C   PHE   340   3.030   −7.680   21.347   1.00   0.00   0.396   9.82   4.00       ATOM   3843   O   PHE   340   3.331   −8.741   21.878   1.00   0.00   −0.396   8.17   −17.40       ATOM   3844   N   VAL   341   2.166   −6.827   21.883   1.00   0.00   −0.650   9.00   −17.40       ATOM   3845   HN   VAL   341   1.971   −5.936   21.404   1.00   0.00   0.440   0.00   0.00       ATOM   3846   CA   VAL   341   1.487   −7.129   23.138   1.00   0.00   0.158   9.40   4.00       ATOM   3847   HA   VAL   341   1.967   −8.017   23.549   1.00   0.00   0.053   0.00   0.00       ATOM   3848   CB   VAL   341   1.576   −5.947   24.116   1.00   0.00   −0.053   9.40   4.00       ATOM   3849   HB   VAL   341   1.211   −5.041   23.631   1.00   0.00   0.053   0.00   0.00       ATOM   3850   CG1   VAL   341   0.729   −6.234   25.345   1.00   0.00   −0.159   16.15   4.00       ATOM   3851   HG1   VAL   341   0.794   −5.393   26.036   1.00   0.00   0.053   0.00   0.00       ATOM   3852   HG1   VAL   341   −0.309   −6.377   25.046   1.00   0.00   0.053   0.00   0.00       ATOM   3853   HG1   VAL   341   1.093   −7.136   25.835   1.00   0.00   0.053   0.00   0.00       ATOM   3854   CG2   VAL   341   3.035   −5.703   24.518   1.00   0.00   −0.159   16.15   4.00       ATOM   3855   HG2   VAL   341   3.085   −4.863   25.211   1.00   0.00   0.053   0.00   0.00       ATOM   3856   HG2   VAL   341   3.433   −6.595   24.999   1.00   0.00   0.053   0.00   0.00       ATOM   3857   HG2   VAL   341   3.624   −5.476   23.629   1.00   0.00   0.053   0.00   0.00       ATOM   3858   C   VAL   341   0.012   −7.378   22.794   1.00   0.00   0.396   9.82   4.00       ATOM   3859   O   VAL   341   −0.620   −6.554   22.117   1.00   0.00   −0.396   8.17   −17.40       ATOM   3860   N   PRO   342   −0.547   −8.521   23.228   1.00   0.00   −0.422   9.00   −17.40       ATOM   3861   CD   PRO   342   0.078   −9.643   23.967   1.00   0.00   0.105   12.77   4.00       ATOM   3862   HD1   PRO   342   0.559   −9.293   24.880   1.00   0.00   0.053   0.00   0.00       ATOM   3863   HD2   PRO   342   0.836   −10.139   23.361   1.00   0.00   0.053   0.00   0.00       ATOM   3864   CA   PRO   342   −1.958   −8.806   22.925   1.00   0.00   0.158   9.40   4.00       ATOM   3865   HA   PRO   342   −2.200   −8.489   21.910   1.00   0.00   0.053   0.00   0.00       ATOM   3866   CB   PRO   342   −2.044   −10.329   23.092   1.00   0.00   −0.106   12.77   4.00       ATOM   3867   HB1   PRO   342   −1.705   −10.845   22.193   1.00   0.00   0.053   0.00   0.00       ATOM   3868   HB2   PRO   342   −3.067   −10.648   23.290   1.00   0.00   0.053   0.00   0.00       ATOM   3869   CG   PRO   342   −1.135   −10.575   24.265   1.00   0.00   −0.106   12.77   4.00       ATOM   3870   HG1   PRO   342   −0.839   −11.622   24.320   1.00   0.00   0.053   0.00   0.00       ATOM   3871   HG2   PRO   342   −1.625   −10.317   25.203   1.00   0.00   0.053   0.00   0.00       ATOM   3872   C   PRO   342   −2.878   −8.058   23.902   1.00   0.00   0.396   9.82   4.00       ATOM   3873   O   PRO   342   −3.560   −8.677   24.725   1.00   0.00   −0.396   8.17   −17.40       ATOM   3874   N   PHE   343   −2.892   −6.730   23.809   1.00   0.00   −0.650   9.00   −17.40       ATOM   3875   HN   PHE   343   −2.307   −6.266   23.098   1.00   0.00   0.440   0.00   0.00       ATOM   3876   CA   PHE   343   −3.722   −5.917   24.697   1.00   0.00   0.158   9.40   4.00       ATOM   3877   HA   PHE   343   −3.292   −5.953   25.698   1.00   0.00   0.053   0.00   0.00       ATOM   3878   CB   PHE   343   −3.718   −4.443   24.283   1.00   0.00   −0.106   12.77   4.00       ATOM   3879   HB1   PHE   343   −4.465   −3.918   24.878   1.00   0.00   0.053   0.00   0.00       ATOM   3880   HB2   PHE   343   −3.962   −4.384   23.222   1.00   0.00   0.053   0.00   0.00       ATOM   3881   CG   PHE   343   −2.392   −3.743   24.489   1.00   0.00   0.000   7.26   0.60       ATOM   3882   CD1   PHE   343   −1.545   −3.501   23.414   1.00   0.00   −0.127   10.80   0.60       ATOM   3883   HD1   PHE   343   −1.801   −3.890   22.428   1.00   0.00   0.127   0.00   0.00       ATOM   3884   CD2   PHE   343   −2.042   −3.250   25.740   1.00   0.00   −0.127   10.80   0.60       ATOM   3885   HD2   PHE   343   −2.692   −3.440   26.593   1.00   0.00   0.127   0.00   0.00       ATOM   3886   CE1   PHE   343   −0.371   −2.766   23.581   1.00   0.00   −0.127   10.80   0.60       ATOM   3887   HE1   PHE   343   0.283   −2.579   22.729   1.00   0.00   0.127   0.00   0.00       ATOM   3888   CE2   PHE   343   −0.874   −2.517   25.919   1.00   0.00   −0.127   10.80   0.60       ATOM   3889   HE2   PHE   343   −0.615   −2.135   26.907   1.00   0.00   0.127   0.00   0.00       ATOM   3890   CZ   PHE   343   −0.038   −2.271   24.839   1.00   0.00   −0.127   10.80   0.60       ATOM   3891   HZ   PHE   343   0.875   −1.692   24.975   1.00   0.00   0.127   0.00   0.00       ATOM   3892   C   PHE   343   −5.157   −6.382   24.794   1.00   0.00   0.396   9.82   4.00       ATOM   3893   O   PHE   343   −5.749   −6.270   25.866   1.00   0.00   −0.396   8.17   −17.40       ATOM   3894   N   THR   344   −5.731   −6.889   23.699   1.00   0.00   −0.650   9.00   −17.40       ATOM   3895   HN   THR   344   −5.205   −6.943   22.815   1.00   0.00   0.440   0.00   0.00       ATOM   3896   CA   THR   344   −7.123   −7.370   23.767   1.00   0.00   0.158   9.40   4.00       ATOM   3897   HA   THR   344   −7.815   −6.608   24.125   1.00   0.00   0.053   0.00   0.00       ATOM   3898   CB   THR   344   −7.717   −7.720   22.359   1.00   0.00   0.060   9.40   4.00       ATOM   3899   HB   THR   344   −8.760   −8.020   22.450   1.00   0.00   0.053   0.00   0.00       ATOM   3900   OG1   THR   344   −7.002   −8.809   21.770   1.00   0.00   −0.537   11.04   −17.40       ATOM   3901   HG1   THR   344   −7.569   −9.226   21.019   1.00   0.00   0.424   0.00   0.00       ATOM   3902   CG2   THR   344   −7.641   −6.508   21.432   1.00   0.00   −0.159   16.15   4.00       ATOM   3903   HG2   THR   344   −8.057   −6.767   20.458   1.00   0.00   0.053   0.00   0.00       ATOM   3904   HG2   THR   344   −8.210   −5.684   21.862   1.00   0.00   0.053   0.00   0.00       ATOM   3905   HG2   THR   344   −6.600   −6.205   21.312   1.00   0.00   0.053   0.00   0.00       ATOM   3906   C   THR   344   −7.292   −8.574   24.710   1.00   0.00   0.396   9.82   4.00       ATOM   3907   O   THR   344   −8.417   −8.904   25.103   1.00   0.00   −0.396   8.17   −17.40       ATOM   3908   N   GLN   345   −6.187   −9.212   25.101   1.00   0.00   −0.650   9.00   −17.40       ATOM   3909   HN   GLN   345   −5.269   −8.899   24.753   1.00   0.00   0.440   0.00   0.00       ATOM   3910   CA   GLN   345   −6.262   −10.356   26.022   1.00   0.00   0.158   9.40   4.00       ATOM   3911   HA   GLN   345   −7.256   −10.801   26.051   1.00   0.00   0.053   0.00   0.00       ATOM   3912   CB   GLN   345   −5.293   −11.469   25.600   1.00   0.00   −0.106   12.77   4.00       ATOM   3913   HB1   GLN   345   −5.374   −12.273   26.331   1.00   0.00   0.053   0.00   0.00       ATOM   3914   HB2   GLN   345   −4.288   −11.045   25.589   1.00   0.00   0.053   0.00   0.00       ATOM   3915   CG   GLN   345   −5.522   −12.109   24.207   1.00   0.00   −0.106   12.77   4.00       ATOM   3916   HG1   GLN   345   −5.513   −11.358   23.416   1.00   0.00   0.053   0.00   0.00       ATOM   3917   HG2   GLN   345   −6.481   −12.623   24.157   1.00   0.00   0.053   0.00   0.00       ATOM   3918   CD   GLN   345   −4.432   −13.137   23.875   1.00   0.00   0.396   9.82   4.00       ATOM   3919   OE1   GLN   345   −3.378   −13.155   24.511   1.00   0.00   −0.396   8.17   −17.40       ATOM   3920   NE2   GLN   345   −4.680   −13.984   22.867   1.00   0.00   −0.879   13.25   −17.40       ATOM   3921   HE2   GLN   345   −5.575   −13.934   22.361   1.00   0.00   0.440   0.00   0.00       ATOM   3922   HE2   GLN   345   −3.974   −14.684   22.598   1.00   0.00   0.440   0.00   0.00       ATOM   3923   C   GLN   345   −5.917   −9.965   27.476   1.00   0.00   0.396   9.82   4.00       ATOM   3924   O   GLN   345   −5.904   −10.814   28.360   1.00   0.00   −0.396   8.17   −17.40       ATOM   3925   N   LEU   346   −5.628   −8.694   27.725   1.00   0.00   −0.650   9.00   −17.40       ATOM   3926   HN   LEU   346   −5.670   −8.009   26.957   1.00   0.00   0.440   0.00   0.00       ATOM   3927   CA   LEU   346   −5.248   −8.240   29.072   1.00   0.00   0.158   9.40   4.00       ATOM   3928   HA   LEU   346   −4.931   −9.108   29.650   1.00   0.00   0.053   0.00   0.00       ATOM   3929   CB   LEU   346   −4.096   −7.244   28.965   1.00   0.00   −0.106   12.77   4.00       ATOM   3930   HB1   LEU   346   −3.621   −7.019   29.920   1.00   0.00   0.053   0.00   0.00       ATOM   3931   HB2   LEU   346   −4.390   −6.274   28.562   1.00   0.00   0.053   0.00   0.00       ATOM   3932   CG   LEU   346   −2.958   −7.716   28.061   1.00   0.00   −0.053   9.40   4.00       ATOM   3933   HG   LEU   346   −3.326   −7.899   27.051   1.00   0.00   0.053   0.00   0.00       ATOM   3934   CD1   LEU   346   −1.855   −6.653   27.992   1.00   0.00   −0.159   16.15   4.00       ATOM   3935   HD1   LEU   346   −1.051   −7.003   27.344   1.00   0.00   0.053   0.00   0.00       ATOM   3936   HD1   LEU   346   −2.266   −5.727   27.590   1.00   0.00   0.053   0.00   0.00       ATOM   3937   HD1   LEU   346   −1.461   −6.471   28.992   1.00   0.00   0.053   0.00   0.00       ATOM   3938   CD2   LEU   346   −2.405   −9.008   28.618   1.00   0.00   −0.159   16.15   4.00       ATOM   3939   HD2   LEU   346   −1.591   −9.358   27.983   1.00   0.00   0.053   0.00   0.00       ATOM   3940   HD2   LEU   346   −2.030   −8.838   29.627   1.00   0.00   0.053   0.00   0.00       ATOM   3941   HD2   LEU   346   −3.193   −9.759   28.645   1.00   0.00   0.053   0.00   0.00       ATOM   3942   C   LEU   346   −6.368   −7.560   29.834   1.00   0.00   0.396   9.82   4.00       ATOM   3943   O   LEU   346   −7.310   −7.048   29.235   1.00   0.00   −0.396   8.17   −17.40       ATOM   3944   N   ASP   347P   −6.243   −7.505   31.157   1.00   0.00   −0.650   9.00   −17.40       ATOM   3945   HN   ASP   347P   −5.424   −7.936   31.610   1.00   0.00   0.440   0.00   0.00       ATOM   3946   CA   ASP   347P   −7.252   −6.841   31.971   1.00   0.00   0.158   9.40   4.00       ATOM   3947   HA   ASP   347P   −8.193   −6.923   31.427   1.00   0.00   0.053   0.00   0.00       ATOM   3948   CB   ASP   347P   −7.352   −7.510   33.346   1.00   0.00   −0.336   12.77   4.00       ATOM   3949   HB1   ASP   347P   −6.427   −7.435   33.919   1.00   0.00   0.053   0.00   0.00       ATOM   3950   HB2   ASP   347P   −7.580   −8.573   33.281   1.00   0.00   0.053   0.00   0.00       ATOM   3951   CG   ASP   347P   −8.439   −6.899   34.220   1.00   0.00   0.297   9.82   4.00       ATOM   3952   OD1   ASP   347P   −8.914   −5.785   33.900   1.00   0.00   −0.534   8.17   −18.95       ATOM   3953   OD2   ASP   347P   −8.814   −7.542   35.238   1.00   0.00   −0.534   8.17   −18.95       ATOM   3954   C   ASP   347P   −6.797   −5.382   32.128   1.00   0.00   0.396   9.82   4.00       ATOM   3955   O   ASP   347P   −5.851   −5.100   32.859   1.00   0.00   −0.396   8.17   −17.40       ATOM   3956   N   LEU   348   −7.446   −4.456   31.425   1.00   0.00   −0.650   9.00   −17.40       ATOM   3957   HN   LEU   348   −8.226   −4.733   30.813   1.00   0.00   0.440   0.00   0.00       ATOM   3958   CA   LEU   348   −7.062   −3.056   31.513   1.00   0.00   0.158   9.40   4.00       ATOM   3959   HA   LEU   348   −6.044   −2.915   31.878   1.00   0.00   0.053   0.00   0.00       ATOM   3960   CB   LEU   348   −7.092   −2.417   30.112   1.00   0.00   −0.106   12.77   4.00       ATOM   3961   HB1   LEU   348   −6.747   −1.383   30.099   1.00   0.00   0.053   0.00   0.00       ATOM   3962   HB2   LEU   348   −8.087   −2.392   29.668   1.00   0.00   0.053   0.00   0.00       ATOM   3963   CG   LEU   348   −6.212   −3.148   29.089   1.00   0.00   −0.053   9.40   4.00       ATOM   3964   HG   LEU   348   −6.559   −4.172   28.955   1.00   0.00   0.053   0.00   0.00       ATOM   3965   CD1   LEU   348   −6.265   −2.421   27.714   1.00   0.00   −0.159   16.15   4.00       ATOM   3966   HD1   LEU   348   −5.636   −2.950   26.998   1.00   0.00   0.053   0.00   0.00       ATOM   3967   HD1   LEU   348   −7.292   −2.403   27.351   1.00   0.00   0.053   0.00   0.00       ATOM   3968   HD1   LEU   348   −5.903   −1.399   27.828   1.00   0.00   0.053   0.00   0.00       ATOM   3969   CD2   LEU   348   −4.788   −3.231   29.631   1.00   0.00   −0.159   16.15   4.00       ATOM   3970   HD2   LEU   348   −4.154   −3.749   28.911   1.00   0.00   0.053   0.00   0.00       ATOM   3971   HD2   LEU   348   −4.402   −2.225   29.796   1.00   0.00   0.053   0.00   0.00       ATOM   3972   HD2   LEU   348   −4.788   −3.778   30.573   1.00   0.00   0.053   0.00   0.00       ATOM   3973   C   LEU   348   −7.954   −2.250   32.454   1.00   0.00   0.396   9.82   4.00       ATOM   3974   O   LEU   348   −8.040   −1.030   32.329   1.00   0.00   −0.396   8.17   −17.40       ATOM   3975   N   SER   349   −8.613   −2.918   33.395   1.00   0.00   −0.650   9.00   −17.40       ATOM   3976   HN   SER   349   −8.502   −3.938   33.475   1.00   0.00   0.440   0.00   0.00       ATOM   3977   CA   SER   349   −9.497   −2.202   34.319   1.00   0.00   0.158   9.40   4.00       ATOM   3978   HA   SER   349   −10.212   −1.568   33.795   1.00   0.00   0.053   0.00   0.00       ATOM   3979   CB   SER   349   −10.348   −3.186   35.134   1.00   0.00   0.007   12.77   4.00       ATOM   3980   HB1   SER   349   −10.967   −3.802   34.482   1.00   0.00   0.053   0.00   0.00       ATOM   3981   HB2   SER   349   −11.010   −2.658   35.820   1.00   0.00   0.053   0.00   0.00       ATOM   3982   OG   SER   349   −9.534   −4.050   35.900   1.00   0.00   −0.537   11.04   −17.40       ATOM   3983   HG   SER   349   −9.929   −4.146   36.846   1.00   0.00   0.424   0.00   0.00       ATOM   3984   C   SER   349   −8.722   −1.295   35.269   1.00   0.00   0.396   9.82   4.00       ATOM   3985   O   SER   349   −9.303   −0.426   35.921   1.00   0.00   −0.396   8.17   −17.40       ATOM   3986   N   TYR   350   −7.416   −1.506   35.363   1.00   0.00   −0.650   9.00   −17.40       ATOM   3987   HN   TYR   350   −6.979   −2.258   34.811   1.00   0.00   0.440   0.00   0.00       ATOM   3988   CA   TYR   350   −6.591   −0.680   36.243   1.00   0.00   0.158   9.40   4.00       ATOM   3989   HA   TYR   350   −6.990   −0.650   37.256   1.00   0.00   0.053   0.00   0.00       ATOM   3990   CB   TYR   350   −5.181   −1.292   36.378   1.00   0.00   −0.106   12.77   4.00       ATOM   3991   HB1   TYR   350   −5.296   −2.341   36.649   1.00   0.00   0.053   0.00   0.00       ATOM   3992   HB2   TYR   350   −4.650   −0.743   37.156   1.00   0.00   0.053   0.00   0.00       ATOM   3993   CG   TYR   350   −4.316   −1.246   35.132   1.00   0.00   0.000   7.26   0.60       ATOM   3994   CD1   TYR   350   −3.343   −0.252   34.962   1.00   0.00   −0.127   10.80   0.60       ATOM   3995   HD1   TYR   350   −3.240   0.528   35.715   1.00   0.00   0.127   0.00   0.00       ATOM   3996   CE1   TYR   350   −2.503   −0.240   33.850   1.00   0.00   −0.127   10.80   0.60       ATOM   3997   HE1   TYR   350   −1.747   0.538   33.744   1.00   0.00   0.127   0.00   0.00       ATOM   3998   CD2   TYR   350   −4.431   −2.223   34.140   1.00   0.00   −0.127   10.80   0.60       ATOM   3999   HD2   TYR   350   −5.181   −3.007   34.245   1.00   0.00   0.127   0.00   0.00       ATOM   4000   CE2   TYR   350   −3.594   −2.213   33.005   1.00   0.00   −0.127   10.80   0.60       ATOM   4001   HE2   TYR   350   −3.703   −2.977   32.235   1.00   0.00   0.127   0.00   0.00       ATOM   4002   CZ   TYR   350   −2.632   −1.226   32.874   1.00   0.00   0.026   7.26   0.60       ATOM   4003   OH   TYR   350   −1.776   −1.247   31.788   1.00   0.00   −0.451   10.94   −17.40       ATOM   4004   HH   TYR   350   −1.577   −0.281   31.487   1.00   0.00   0.424   0.00   0.00       ATOM   4005   C   TYR   350   −6.508   0.773   35.743   1.00   0.00   0.396   9.82   4.00       ATOM   4006   O   TYR   350   −6.112   1.667   36.501   1.00   0.00   −0.396   8.17   −17.40       ATOM   4007   N   LEU   351   −6.889   1.005   34.479   1.00   0.00   −0.650   9.00   −17.40       ATOM   4008   HN   LEU   351   −7.210   0.217   33.897   1.00   0.00   0.440   0.00   0.00       ATOM   4009   CA   LEU   351   −6.859   2.347   33.909   1.00   0.00   0.158   9.40   4.00       ATOM   4010   HA   LEU   351   −6.003   2.877   34.328   1.00   0.00   0.053   0.00   0.00       ATOM   4011   CB   LEU   351   −6.638   2.276   32.390   1.00   0.00   −0.106   12.77   4.00       ATOM   4012   HB1   LEU   351   −6.818   3.269   31.980   1.00   0.00   0.053   0.00   0.00       ATOM   4013   HB2   LEU   351   −7.343   1.550   31.984   1.00   0.00   0.053   0.00   0.00       ATOM   4014   CG   LEU   351   −5.242   1.849   31.924   1.00   0.00   −0.053   9.40   4.00       ATOM   4015   HG   LEU   351   −4.959   0.924   32.428   1.00   0.00   0.053   0.00   0.00       ATOM   4016   CD1   LEU   351   −5.260   1.622   30.405   1.00   0.00   −0.159   16.15   4.00       ATOM   4017   HD1   LEU   351   −4.268   1.318   30.070   1.00   0.00   0.053   0.00   0.00       ATOM   4018   HD1   LEU   351   −5.979   0.840   30.162   1.00   0.00   0.053   0.00   0.00       ATOM   4019   HD1   LEU   351   −5.544   2.546   29.902   1.00   0.00   0.053   0.00   0.00       ATOM   4020   CD2   LEU   351   −4.216   2.940   32.294   1.00   0.00   −0.159   16.15   4.00       ATOM   4021   HD2   LEU   351   −3.223   2.634   31.961   1.00   0.00   0.053   0.00   0.00       ATOM   4022   HD2   LEU   351   −4.489   3.876   31.807   1.00   0.00   0.053   0.00   0.00       ATOM   4023   HD2   LEU   351   −4.209   3.081   33.374   1.00   0.00   0.053   0.00   0.00       ATOM   4024   C   LEU   351   −8.108   3.184   34.194   1.00   0.00   0.396   9.82   4.00       ATOM   4025   O   LEU   351   −8.130   4.389   33.921   1.00   0.00   −0.396   8.17   −17.40       ATOM   4026   N   GLN   352   −9.156   2.555   34.709   1.00   0.00   −0.650   9.00   −17.40       ATOM   4027   HN   GLN   352   −9.111   1.540   34.879   1.00   0.00   0.440   0.00   0.00       ATOM   4028   CA   GLN   352   −10.371   3.293   35.035   1.00   0.00   0.158   9.40   4.00       ATOM   4029   HA   GLN   352   −10.659   3.851   34.144   1.00   0.00   0.053   0.00   0.00       ATOM   4030   CB   GLN   352   −11.488   2.340   35.450   1.00   0.00   −0.106   12.77   4.00       ATOM   4031   HB1   GLN   352   −12.335   2.935   35.790   1.00   0.00   0.053   0.00   0.00       ATOM   4032   HB2   GLN   352   −11.114   1.706   36.255   1.00   0.00   0.053   0.00   0.00       ATOM   4033   CG   GLN   352   −11.983   1.429   34.342   1.00   0.00   −0.106   12.77   4.00       ATOM   4034   HG1   GLN   352   −11.162   1.003   33.764   1.00   0.00   0.053   0.00   0.00       ATOM   4035   HG2   GLN   352   −12.624   1.955   33.635   1.00   0.00   0.053   0.00   0.00       ATOM   4036   CD   GLN   352   −12.792   0.260   34.882   1.00   0.00   0.396   9.82   4.00       ATOM   4037   OE1   GLN   352   −13.401   −0.495   34.118   1.00   0.00   −0.396   8.17   −17.40       ATOM   4038   NE2   GLN   352   −12.798   0.100   36.206   1.00   0.00   −0.879   13.25   −17.40       ATOM   4039   HE2   GLN   352   −12.275   0.754   36.806   1.00   0.00   0.440   0.00   0.00       ATOM   4040   HE2   GLN   352   −13.325   −0.677   36.628   1.00   0.00   0.440   0.00   0.00       ATOM   4041   C   GLN   352   −10.039   4.222   36.195   1.00   0.00   0.396   9.82   4.00       ATOM   4042   O   GLN   352   −9.312   3.853   37.127   1.00   0.00   −0.396   8.17   −17.40       ATOM   4043   N   GLN   353   −10.588   5.427   36.130   1.00   0.00   −0.650   9.00   −17.40       ATOM   4044   HN   GLN   353   −11.208   5.640   35.336   1.00   0.00   0.440   0.00   0.00       ATOM   4045   CA   GLN   353   −10.356   6.462   37.126   1.00   0.00   0.158   9.40   4.00       ATOM   4046   HA   GLN   353   −9.350   6.851   36.965   1.00   0.00   0.053   0.00   0.00       ATOM   4047   CB   GLN   353   −11.308   7.612   36.836   1.00   0.00   −0.106   12.77   4.00       ATOM   4048   HB1   GLN   353   −12.302   7.192   36.683   1.00   0.00   0.053   0.00   0.00       ATOM   4049   HB2   GLN   353   −10.955   8.119   35.938   1.00   0.00   0.053   0.00   0.00       ATOM   4050   CG   GLN   353   −11.430   8.643   37.897   1.00   0.00   −0.106   12.77   4.00       ATOM   4051   HG1   GLN   353   −10.457   9.078   38.127   1.00   0.00   0.053   0.00   0.00       ATOM   4052   HG2   GLN   353   −11.833   8.210   38.812   1.00   0.00   0.053   0.00   0.00       ATOM   4053   CD   GLN   353   −12.354   9.761   37.458   1.00   0.00   0.396   9.82   4.00       ATOM   4054   OE1   GLN   353   −13.495   9.519   37.030   1.00   0.00   −0.396   8.17   −17.40       ATOM   4055   NE2   GLN   353   −11.865   10.983   37.540   1.00   0.00   −0.879   13.25   −17.40       ATOM   4056   HE2   GLN   353   −10.912   11.133   37.902   1.00   0.00   0.440   0.00   0.00       ATOM   4057   HE2   GLN   353   −12.435   11.787   37.242   1.00   0.00   0.440   0.00   0.00       ATOM   4058   C   GLN   353   −10.435   6.058   38.596   1.00   0.00   0.396   9.82   4.00       ATOM   4059   O   GLN   353   −9.514   6.349   39.367   1.00   0.00   −0.396   8.17   −17.40       ATOM   4060   N   GLU   354   −11.510   5.380   38.991   1.00   0.00   −0.650   9.00   −17.40       ATOM   4061   HN   GLU   354   −12.235   5.125   38.306   1.00   0.00   0.440   0.00   0.00       ATOM   4062   CA   GLU   354   −11.666   4.994   40.394   1.00   0.00   0.158   9.40   4.00       ATOM   4063   HA   GLU   354   −11.575   5.890   41.007   1.00   0.00   0.053   0.00   0.00       ATOM   4064   CB   GLU   354   −13.090   4.474   40.681   1.00   0.00   −0.106   12.77   4.00       ATOM   4065   HB1   GLU   354   −13.796   5.214   40.306   1.00   0.00   0.053   0.00   0.00       ATOM   4066   HB2   GLU   354   −13.187   4.349   41.759   1.00   0.00   0.053   0.00   0.00       ATOM   4067   CG   GLU   354   −13.467   3.135   40.042   1.00   0.00   −0.106   12.77   4.00       ATOM   4068   HG1   GLU   354   −14.303   2.640   40.535   1.00   0.00   0.053   0.00   0.00       ATOM   4069   HG2   GLU   354   −12.655   2.407   40.052   1.00   0.00   0.053   0.00   0.00       ATOM   4070   CD   GLU   354   −13.877   3.257   38.584   1.00   0.00   0.399   9.82   4.00       ATOM   4071   OE1   GLU   354   −14.440   2.275   38.044   1.00   0.00   −0.396   8.17   −18.95       ATOM   4072   OE2   GLU   354   −13.634   4.326   37.980   1.00   0.00   −0.427   8.17   −18.95       ATOM   4073   HE2   GLU   354   −13.964   4.254   37.007   1.00   0.00   0.424   0.00   0.00       ATOM   4074   C   GLU   354   −10.634   3.991   40.891   1.00   0.00   0.396   9.82   4.00       ATOM   4075   O   GLU   354   −10.442   3.844   42.101   1.00   0.00   −0.396   8.17   −17.40       ATOM   4076   N   ALA   355   −9.964   3.290   39.980   1.00   0.00   −0.650   9.00   −17.40       ATOM   4077   HN   ALA   355   −10.172   3.409   38.978   1.00   0.00   0.440   0.00   0.00       ATOM   4078   CA   ALA   355   −8.929   2.348   40.408   1.00   0.00   0.158   9.40   4.00       ATOM   4079   HA   ALA   355   −9.148   2.029   41.427   1.00   0.00   0.053   0.00   0.00       ATOM   4080   CB   ALA   355   −8.920   1.110   39.492   1.00   0.00   −0.159   16.15   4.00       ATOM   4081   HB1   ALA   355   −8.145   0.418   39.822   1.00   0.00   0.053   0.00   0.00       ATOM   4082   HB2   ALA   355   −9.890   0.616   39.538   1.00   0.00   0.053   0.00   0.00       ATOM   4083   HB3   ALA   355   −8.717   1.417   38.466   1.00   0.00   0.053   0.00   0.00       ATOM   4084   C   ALA   355   −7.559   3.062   40.352   1.00   0.00   0.396   9.82   4.00       ATOM   4085   O   ALA   355   −6.799   3.077   41.330   1.00   0.00   −0.396   8.17   −17.40       ATOM   4086   N   TYR   356   −7.267   3.663   39.203   1.00   0.00   −0.650   9.00   −17.40       ATOM   4087   HN   TYR   356   −7.956   3.632   38.438   1.00   0.00   0.440   0.00   0.00       ATOM   4088   CA   TYR   356   −6.005   4.366   38.984   1.00   0.00   0.158   9.40   4.00       ATOM   4089   HA   TYR   356   −5.196   3.635   39.012   1.00   0.00   0.053   0.00   0.00       ATOM   4090   CB   TYR   356   −6.007   4.999   37.588   1.00   0.00   −0.106   12.77   4.00       ATOM   4091   HB1   TYR   356   −6.530   5.953   37.646   1.00   0.00   0.053   0.00   0.00       ATOM   4092   HB2   TYR   356   −6.520   4.320   36.906   1.00   0.00   0.053   0.00   0.00       ATOM   4093   CG   TYR   356   −4.639   5.264   37.022   1.00   0.00   0.000   7.26   0.60       ATOM   4094   CD1   TYR   356   −3.935   4.255   36.360   1.00   0.00   −0.127   10.80   0.60       ATOM   4095   HD1   TYR   356   −4.379   3.263   36.270   1.00   0.00   0.127   0.00   0.00       ATOM   4096   CE1   TYR   356   −2.679   4.490   35.814   1.00   0.00   −0.127   10.80   0.60       ATOM   4097   HE1   TYR   356   −2.145   3.691   35.298   1.00   0.00   0.127   0.00   0.00       ATOM   4098   CD2   TYR   356   −4.045   6.525   37.130   1.00   0.00   −0.127   10.80   0.60       ATOM   4099   HD2   TYR   356   −4.574   7.325   37.646   1.00   0.00   0.127   0.00   0.00       ATOM   4100   CE2   TYR   356   −2.789   6.772   36.589   1.00   0.00   −0.127   10.80   0.60       ATOM   4101   HE2   TYR   356   −2.336   7.759   36.677   1.00   0.00   0.127   0.00   0.00       ATOM   4102   CZ   TYR   356   −2.113   5.743   35.931   1.00   0.00   0.026   7.26   0.60       ATOM   4103   OH   TYR   356   −0.880   5.958   35.375   1.00   0.00   −0.451   10.94   −17.40       ATOM   4104   HH   TYR   356   −0.418   6.742   35.856   1.00   0.00   0.424   0.00   0.00       ATOM   4105   C   TYR   356   −5.696   5.447   40.033   1.00   0.00   0.396   9.82   4.00       ATOM   4106   O   TYR   356   −4.605   5.459   40.598   1.00   0.00   −0.396   8.17   −17.40       ATOM   4107   N   ASP   357P   −6.645   6.343   40.293   1.00   0.00   −0.650   9.00   −17.40       ATOM   4108   HN   ASP   357P   −7.550   6.277   39.805   1.00   0.00   0.440   0.00   0.00       ATOM   4109   CA   ASP   357P   −6.425   7.424   41.262   1.00   0.00   0.158   9.40   4.00       ATOM   4110   HA   ASP   357P   −5.506   7.942   40.988   1.00   0.00   0.053   0.00   0.00       ATOM   4111   CB   ASP   357P   −7.538   8.476   41.144   1.00   0.00   −0.336   12.77   4.00       ATOM   4112   HB1   ASP   357P   −7.500   9.215   41.944   1.00   0.00   0.053   0.00   0.00       ATOM   4113   HB2   ASP   357P   −8.534   8.036   41.182   1.00   0.00   0.053   0.00   0.00       ATOM   4114   CG   ASP   357P   −7.467   9.258   39.837   1.00   0.00   0.297   9.82   4.00       ATOM   4115   OD1   ASP   357P   −6.645   8.900   38.962   1.00   0.00   −0.534   8.17   −18.95       ATOM   4116   OD2   ASP   357P   −8.236   10.235   39.677   1.00   0.00   −0.534   8.17   −18.95       ATOM   4117   C   ASP   357P   −6.279   6.969   42.717   1.00   0.00   0.396   9.82   4.00       ATOM   4118   O   ASP   357P   −5.941   7.762   43.595   1.00   0.00   −0.396   8.17   −17.40       ATOM   4119   N   ARG   358G   −6.540   5.699   42.983   1.00   0.00   −0.650   9.00   −17.40       ATOM   4120   HN   ARG   358G   −6.860   5.073   42.230   1.00   0.00   0.440   0.00   0.00       ATOM   4121   CA   ARG   358G   −6.377   5.182   44.330   1.00   0.00   0.158   9.40   4.00       ATOM   4122   HA   ARG   358G   −6.354   6.044   44.996   1.00   0.00   0.053   0.00   0.00       ATOM   4123   CB   ARG   358G   −7.543   4.248   44.686   1.00   0.00   −0.106   12.77   4.00       ATOM   4124   HB1   ARG   358G   −7.564   3.433   43.962   1.00   0.00   0.053   0.00   0.00       ATOM   4125   HB2   ARG   358G   −8.468   4.821   44.643   1.00   0.00   0.053   0.00   0.00       ATOM   4126   CG   ARG   358G   −7.441   3.637   46.068   1.00   0.00   −0.106   12.77   4.00       ATOM   4127   HG1   ARG   358G   −8.371   3.749   46.624   1.00   0.00   0.053   0.00   0.00       ATOM   4128   HG2   ARG   358G   −6.652   4.107   46.655   1.00   0.00   0.053   0.00   0.00       ATOM   4129   CD   ARG   358G   −7.129   2.145   45.998   1.00   0.00   0.374   12.77   4.00       ATOM   4130   HD1   ARG   358G   −6.592   1.775   46.872   1.00   0.00   0.053   0.00   0.00       ATOM   4131   HD2   ARG   358G   −6.510   1.873   45.142   1.00   0.00   0.053   0.00   0.00       ATOM   4132   NE   ARG   358G   −8.326   1.307   45.893   1.00   0.00   −0.819   9.00   −24.67       ATOM   4133   HE   ARG   358G   −9.241   1.778   45.885   1.00   0.00   0.407   0.00   0.00       ATOM   4134   CZ   ARG   358G   −8.312   −0.024   45.807   1.00   0.00   0.796   6.95   4.00       ATOM   4135   NH1   ARG   358G   −7.159   −0.688   45.802   1.00   0.00   −0.746   9.00   −24.67       ATOM   4136   HH1   ARG   358G   −7.156   −1.715   45.735   1.00   0.00   0.407   0.00   0.00       ATOM   4137   HH1   ARG   358G   −6.268   −0.174   45.864   1.00   0.00   0.407   0.00   0.00       ATOM   4138   NH2   ARG   358G   −9.455   −0.699   45.751   1.00   0.00   −0.746   9.00   −24.67       ATOM   4139   HH2   ARG   358G   −9.443   −1.726   45.684   1.00   0.00   0.407   0.00   0.00       ATOM   4140   HH2   ARG   358G   −10.352   −0.194   45.774   1.00   0.00   0.407   0.00   0.00       ATOM   4141   C   ARG   358G   −5.061   4.409   44.348   1.00   0.00   0.396   9.82   4.00       ATOM   4142   O   ARG   358G   −4.143   4.715   45.126   1.00   0.00   −0.396   8.17   −17.40       ATOM   4143   N   ASP   359P   −4.963   3.431   43.447   1.00   0.00   −0.650   9.00   −17.40       ATOM   4144   HN   ASP   359P   −5.744   3.278   42.793   1.00   0.00   0.440   0.00   0.00       ATOM   4145   CA   ASP   359P   −3.793   2.572   43.353   1.00   0.00   0.158   9.40   4.00       ATOM   4146   HA   ASP   359P   −3.585   2.179   44.348   1.00   0.00   0.053   0.00   0.00       ATOM   4147   CB   ASP   359P   −4.130   1.367   42.478   1.00   0.00   −0.336   12.77   4.00       ATOM   4148   HB1   ASP   359P   −3.271   0.713   42.323   1.00   0.00   0.053   0.00   0.00       ATOM   4149   HB2   ASP   359P   −4.478   1.658   41.487   1.00   0.00   0.053   0.00   0.00       ATOM   4150   CG   ASP   359P   −5.225   0.502   43.081   1.00   0.00   0.297   9.82   4.00       ATOM   4151   OD1   ASP   359P   −5.704   0.839   44.189   1.00   0.00   −0.534   8.17   −18.95       ATOM   4152   OD2   ASP   359P   −5.603   −0.517   42.454   1.00   0.00   −0.534   8.17   −18.95       ATOM   4153   C   ASP   359P   −2.505   3.239   42.856   1.00   0.00   0.396   9.82   4.00       ATOM   4154   O   ASP   359P   −1.500   3.234   43.563   1.00   0.00   −0.396   8.17   −17.40       ATOM   4155   N   PHE   360   −2.528   3.823   41.660   1.00   0.00   −0.650   9.00   −17.40       ATOM   4156   HN   PHE   360   −3.398   3.838   41.110   1.00   0.00   0.440   0.00   0.00       ATOM   4157   CA   PHE   360   −1.318   4.441   41.130   1.00   0.00   0.158   9.40   4.00       ATOM   4158   HA   PHE   360   −0.497   3.735   40.998   1.00   0.00   0.053   0.00   0.00       ATOM   4159   CB   PHE   360   −1.537   5.003   39.726   1.00   0.00   −0.106   12.77   4.00       ATOM   4160   HB1   PHE   360   −2.168   5.891   39.717   1.00   0.00   0.053   0.00   0.00       ATOM   4161   HB2   PHE   360   −2.016   4.292   39.053   1.00   0.00   0.053   0.00   0.00       ATOM   4162   CG   PHE   360   −0.253   5.407   39.047   1.00   0.00   0.000   7.26   0.60       ATOM   4163   CD1   PHE   360   0.640   4.437   38.596   1.00   0.00   −0.127   10.80   0.60       ATOM   4164   HD1   PHE   360   0.376   3.382   38.680   1.00   0.00   0.127   0.00   0.00       ATOM   4165   CD2   PHE   360   0.093   6.748   38.928   1.00   0.00   −0.127   10.80   0.60       ATOM   4166   HD2   PHE   360   −0.601   7.512   39.275   1.00   0.00   0.127   0.00   0.00       ATOM   4167   CE1   PHE   360   1.870   4.797   38.037   1.00   0.00   −0.127   10.80   0.60       ATOM   4168   HE1   PHE   360   2.561   4.029   37.690   1.00   0.00   0.127   0.00   0.00       ATOM   4169   CE2   PHE   360   1.318   7.134   38.370   1.00   0.00   −0.127   10.80   0.60       ATOM   4170   HE2   PHE   360   1.570   8.190   38.285   1.00   0.00   0.127   0.00   0.00       ATOM   4171   CZ   PHE   360   2.211   6.167   37.925   1.00   0.00   −0.127   10.80   0.60       ATOM   4172   HZ   PHE   360   3.167   6.460   37.492   1.00   0.00   0.127   0.00   0.00       ATOM   4173   C   PHE   360   −0.766   5.546   42.026   1.00   0.00   0.396   9.82   4.00       ATOM   4174   O   PHE   360   0.426   5.587   42.289   1.00   0.00   −0.396   8.17   −17.40       ATOM   4175   N   LEU   361   −1.630   6.444   42.484   1.00   0.00   −0.650   9.00   −17.40       ATOM   4176   HN   LEU   361   −2.619   6.369   42.207   1.00   0.00   0.440   0.00   0.00       ATOM   4177   CA   LEU   361   −1.221   7.542   43.373   1.00   0.00   0.158   9.40   4.00       ATOM   4178   HA   LEU   361   −0.443   8.156   42.920   1.00   0.00   0.053   0.00   0.00       ATOM   4179   CB   LEU   361   −2.413   8.473   43.653   1.00   0.00   −0.106   12.77   4.00       ATOM   4180   HB1   LEU   361   −2.186   9.032   44.560   1.00   0.00   0.053   0.00   0.00       ATOM   4181   HB2   LEU   361   −3.295   7.846   43.783   1.00   0.00   0.053   0.00   0.00       ATOM   4182   CG   LEU   361   −2.768   9.507   42.582   1.00   0.00   −0.053   9.40   4.00       ATOM   4183   HG   LEU   361   −3.651   10.052   42.915   1.00   0.00   0.053   0.00   0.00       ATOM   4184   CD1   LEU   361   −1.579   10.451   42.419   1.00   0.00   −0.159   16.15   4.00       ATOM   4185   HD1   LEU   361   −1.809   11.198   41.659   1.00   0.00   0.053   0.00   0.00       ATOM   4186   HD1   LEU   361   −1.376   10.948   43.367   1.00   0.00   0.053   0.00   0.00       ATOM   4187   HD1   LEU   361   −0.701   9.881   42.113   1.00   0.00   0.053   0.00   0.00       ATOM   4188   CD2   LEU   361   −3.087   8.829   41.257   1.00   0.00   −0.159   16.15   4.00       ATOM   4189   HD2   LEU   361   −3.336   9.584   40.512   1.00   0.00   0.053   0.00   0.00       ATOM   4190   HD2   LEU   361   −2.219   8.260   40.921   1.00   0.00   0.053   0.00   0.00       ATOM   4191   HD2   LEU   361   −3.933   8.155   41.387   1.00   0.00   0.053   0.00   0.00       ATOM   4192   C   LEU   361   −0.670   7.018   44.698   1.00   0.00   0.396   9.82   4.00       ATOM   4193   O   LEU   361   0.283   7.569   45.256   1.00   0.00   −0.396   8.17   −17.40       ATOM   4194   N   ALA   362   −1.268   5.952   45.209   1.00   0.00   −0.650   9.00   −17.40       ATOM   4195   HN   ALA   362   −2.073   5.532   44.722   1.00   0.00   0.440   0.00   0.00       ATOM   4196   CA   ALA   362   −0.790   5.368   46.461   1.00   0.00   0.158   9.40   4.00       ATOM   4197   HA   ALA   362   −0.770   6.170   47.198   1.00   0.00   0.053   0.00   0.00       ATOM   4198   CB   ALA   362   −1.741   4.251   46.938   1.00   0.00   −0.159   16.15   4.00       ATOM   4199   HB1   ALA   362   −1.367   3.829   47.871   1.00   0.00   0.053   0.00   0.00       ATOM   4200   HB2   ALA   362   −2.736   4.664   47.099   1.00   0.00   0.053   0.00   0.00       ATOM   4201   HB3   ALA   362   −1.791   3.468   46.181   1.00   0.00   0.053   0.00   0.00       ATOM   4202   C   ALA   362   0.607   4.811   46.188   1.00   0.00   0.396   9.82   4.00       ATOM   4203   O   ALA   362   1.522   4.960   46.991   1.00   0.00   −0.396   8.17   −17.40       ATOM   4204   N   ARG   363G   0.765   4.201   45.020   1.00   0.00   −0.650   9.00   −17.40       ATOM   4205   HN   ARG   363G   −0.043   4.123   44.386   1.00   0.00   0.440   0.00   0.00       ATOM   4206   CA   ARG   363G   2.042   3.637   44.603   1.00   0.00   0.158   9.40   4.00       ATOM   4207   HA   ARG   363G   2.344   2.847   45.291   1.00   0.00   0.053   0.00   0.00       ATOM   4208   CB   ARG   363G   1.894   3.044   43.195   1.00   0.00   −0.106   12.77   4.00       ATOM   4209   HB1   ARG   363G   1.839   3.804   42.416   1.00   0.00   0.053   0.00   0.00       ATOM   4210   HB2   ARG   363G   0.994   2.438   43.080   1.00   0.00   0.053   0.00   0.00       ATOM   4211   CG   ARG   363G   3.037   2.151   42.812   1.00   0.00   −0.106   12.77   4.00       ATOM   4212   HG1   ARG   363G   2.901   1.126   43.157   1.00   0.00   0.053   0.00   0.00       ATOM   4213   HG2   ARG   363G   3.987   2.488   43.225   1.00   0.00   0.053   0.00   0.00       ATOM   4214   CD   ARG   363G   3.235   2.068   41.298   1.00   0.00   0.374   12.77   4.00       ATOM   4215   HD1   ARG   363G   3.480   3.058   40.915   1.00   0.00   0.053   0.00   0.00       ATOM   4216   HD2   ARG   363G   2.314   1.711   40.836   1.00   0.00   0.053   0.00   0.00       ATOM   4217   NE   ARG   363G   4.324   1.142   41.009   1.00   0.00   −0.819   9.00   −24.67       ATOM   4218   HE   ARG   363G   5.238   1.543   40.759   1.00   0.00   0.407   0.00   0.00       ATOM   4219   CZ   ARG   363G   4.221   −0.187   41.045   1.00   0.00   0.796   6.95   4.00       ATOM   4220   NH1   ARG   363G   3.066   −0.764   41.347   1.00   0.00   −0.746   9.00   −24.67       ATOM   4221   HH1   ARG   363G   2.994   −1.791   41.372   1.00   0.00   0.407   0.00   0.00       ATOM   4222   HH1   ARG   363G   2.240   −0.185   41.556   1.00   0.00   0.407   0.00   0.00       ATOM   4223   NH2   ARG   363G   5.287   −0.939   40.800   1.00   0.00   −0.746   9.00   −24.67       ATOM   4224   HH2   ARG   363G   5.210   −1.965   40.827   1.00   0.00   0.407   0.00   0.00       ATOM   4225   HH2   ARG   363G   6.191   −0.495   40.582   1.00   0.00   0.407   0.00   0.00       ATOM   4226   C   ARG   363G   3.126   4.733   44.594   1.00   0.00   0.396   9.82   4.00       ATOM   4227   O   ARG   363G   4.204   4.574   45.169   1.00   0.00   −0.396   8.17   −17.40       ATOM   4228   N   VAL   364   2.801   5.853   43.956   1.00   0.00   −0.650   9.00   −17.40       ATOM   4229   HN   VAL   364   1.864   5.915   43.531   1.00   0.00   0.440   0.00   0.00       ATOM   4230   CA   VAL   364   3.698   7.004   43.822   1.00   0.00   0.158   9.40   4.00       ATOM   4231   HA   VAL   364   4.650   6.756   43.352   1.00   0.00   0.053   0.00   0.00       ATOM   4232   CB   VAL   364   3.061   8.072   42.898   1.00   0.00   −0.053   9.40   4.00       ATOM   4233   HB   VAL   364   2.041   8.301   43.206   1.00   0.00   0.053   0.00   0.00       ATOM   4234   CG1   VAL   364   3.873   9.396   42.928   1.00   0.00   −0.159   16.15   4.00       ATOM   4235   HG1   VAL   364   3.402   10.126   42.270   1.00   0.00   0.053   0.00   0.00       ATOM   4236   HG1   VAL   364   3.895   9.785   43.945   1.00   0.00   0.053   0.00   0.00       ATOM   4237   HG1   VAL   364   4.891   9.206   42.589   1.00   0.00   0.053   0.00   0.00       ATOM   4238   CG2   VAL   364   2.974   7.533   41.510   1.00   0.00   −0.159   16.15   4.00       ATOM   4239   HG2   VAL   364   2.526   8.281   40.856   1.00   0.00   0.053   0.00   0.00       ATOM   4240   HG2   VAL   364   3.973   7.289   41.151   1.00   0.00   0.053   0.00   0.00       ATOM   4241   HG2   VAL   364   2.358   6.633   41.507   1.00   0.00   0.053   0.00   0.00       ATOM   4242   C   VAL   364   4.061   7.646   45.159   1.00   0.00   0.396   9.82   4.00       ATOM   4243   O   VAL   364   5.244   7.876   45.446   1.00   0.00   −0.396   8.17   −17.40       ATOM   4244   N   TYR   365   3.056   7.951   45.974   1.00   0.00   −0.650   9.00   −17.40       ATOM   4245   HN   TYR   365   2.083   7.746   45.702   1.00   0.00   0.440   0.00   0.00       ATOM   4246   CA   TYR   365   3.346   8.575   47.250   1.00   0.00   0.158   9.40   4.00       ATOM   4247   HA   TYR   365   4.178   9.265   47.112   1.00   0.00   0.053   0.00   0.00       ATOM   4248   CB   TYR   365   2.184   9.481   47.669   1.00   0.00   −0.106   12.77   4.00       ATOM   4249   HB1   TYR   365   2.301   9.814   48.700   1.00   0.00   0.053   0.00   0.00       ATOM   4250   HB2   TYR   365   1.232   8.955   47.592   1.00   0.00   0.053   0.00   0.00       ATOM   4251   CG   TYR   365   2.110   10.710   46.787   1.00   0.00   0.000   7.26   0.60       ATOM   4252   CD1   TYR   365   1.295   10.743   45.653   1.00   0.00   −0.127   10.80   0.60       ATOM   4253   HD1   TYR   365   0.638   9.899   45.440   1.00   0.00   0.127   0.00   0.00       ATOM   4254   CE1   TYR   365   1.308   11.841   44.785   1.00   0.00   −0.127   10.80   0.60       ATOM   4255   HE1   TYR   365   0.665   11.855   43.904   1.00   0.00   0.127   0.00   0.00       ATOM   4256   CD2   TYR   365   2.933   11.802   47.035   1.00   0.00   −0.127   10.80   0.60       ATOM   4257   HD2   TYR   365   3.571   11.799   47.918   1.00   0.00   0.127   0.00   0.00       ATOM   4258   CE2   TYR   365   2.960   12.902   46.177   1.00   0.00   −0.127   10.80   0.60       ATOM   4259   HE2   TYR   365   3.616   13.745   46.389   1.00   0.00   0.127   0.00   0.00       ATOM   4260   CZ   TYR   365   2.153   12.917   45.060   1.00   0.00   0.026   7.26   0.60       ATOM   4261   OH   TYR   365   2.218   14.004   44.214   1.00   0.00   −0.451   10.94   −17.40       ATOM   4262   HH   TYR   365   2.999   14.612   44.496   1.00   0.00   0.424   0.00   0.00       ATOM   4263   C   TYR   365   3.733   7.599   48.349   1.00   0.00   0.396   9.82   4.00       ATOM   4264   O   TYR   365   4.034   8.009   49.478   1.00   0.00   −0.396   8.17   −17.40       ATOM   4265   N   GLY   366   3.737   6.316   48.010   1.00   0.00   −0.650   9.00   −17.40       ATOM   4266   HN   GLY   366   3.439   6.044   47.062   1.00   0.00   0.440   0.00   0.00       ATOM   4267   CA   GLY   366   4.152   5.286   48.947   1.00   0.00   0.105   9.40   4.00       ATOM   4268   HA1   GLY   366   3.534   4.405   48.772   1.00   0.00   0.053   0.00   0.00       ATOM   4269   HA2   GLY   366   4.004   5.671   49.955   1.00   0.00   0.053   0.00   0.00       ATOM   4270   C   GLY   366   5.627   4.981   48.687   1.00   0.00   0.396   9.82   4.00       ATOM   4271   O   GLY   366   6.329   4.425   49.532   1.00   0.00   −0.396   8.17   −17.40       ATOM   4272   N   ALA   367   6.102   5.364   47.504   1.00   0.00   −0.650   9.00   −17.40       ATOM   4273   HN   ALA   367   5.471   5.831   46.837   1.00   0.00   0.440   0.00   0.00       ATOM   4274   CA   ALA   367   7.491   5.139   47.129   1.00   0.00   0.158   9.40   4.00       ATOM   4275   HA   ALA   367   7.787   4.111   47.340   1.00   0.00   0.053   0.00   0.00       ATOM   4276   CB   ALA   367   7.671   5.366   45.622   1.00   0.00   −0.159   16.15   4.00       ATOM   4277   HB1   ALA   367   8.712   5.195   45.350   1.00   0.00   0.053   0.00   0.00       ATOM   4278   HB2   ALA   367   7.034   4.673   45.071   1.00   0.00   0.053   0.00   0.00       ATOM   4279   HB3   ALA   367   7.393   6.390   45.372   1.00   0.00   0.053   0.00   0.00       ATOM   4280   C   ALA   367   8.417   6.067   47.903   1.00   0.00   0.396   9.82   4.00       ATOM   4281   O   ALA   367   8.072   7.219   48.187   1.00   0.00   −0.396   8.17   −17.40       ATOM   4282   N   PRO   368   9.620   5.586   48.239   1.00   0.00   −0.422   9.00   −17.40       ATOM   4283   CD   PRO   368   10.241   4.281   47.948   1.00   0.00   0.105   12.77   4.00       ATOM   4284   HD1   PRO   368   10.031   3.959   46.927   1.00   0.00   0.053   0.00   0.00       ATOM   4285   HD2   PRO   368   9.869   3.505   48.618   1.00   0.00   0.053   0.00   0.00       ATOM   4286   CA   PRO   368   10.541   6.441   48.976   1.00   0.00   0.158   9.40   4.00       ATOM   4287   HA   PRO   368   10.086   6.838   49.883   1.00   0.00   0.053   0.00   0.00       ATOM   4288   CB   PRO   368   11.682   5.488   49.320   1.00   0.00   −0.106   12.77   4.00       ATOM   4289   HB1   PRO   368   11.484   4.959   50.252   1.00   0.00   0.053   0.00   0.00       ATOM   4290   HB2   PRO   368   12.622   6.026   49.436   1.00   0.00   0.053   0.00   0.00       ATOM   4291   CG   PRO   368   11.710   4.578   48.169   1.00   0.00   −0.106   12.77   4.00       ATOM   4292   HG1   PRO   368   12.281   3.677   48.392   1.00   0.00   0.053   0.00   0.00       ATOM   4293   HG2   PRO   368   12.167   5.053   47.301   1.00   0.00   0.053   0.00   0.00       ATOM   4294   C   PRO   368   10.994   7.635   48.144   1.00   0.00   0.396   9.82   4.00       ATOM   4295   O   PRO   368   11.062   7.574   46.917   1.00   0.00   −0.396   8.17   −17.40       ATOM   4296   N   GLN   369   11.305   8.724   48.832   1.00   0.00   −0.650   9.00   −17.40       ATOM   4297   HN   GLN   369   11.218   8.703   49.858   1.00   0.00   0.440   0.00   0.00       ATOM   4298   CA   GLN   369   11.764   9.949   48.193   1.00   0.00   0.158   9.40   4.00       ATOM   4299   HA   GLN   369   11.325   9.998   47.196   1.00   0.00   0.053   0.00   0.00       ATOM   4300   CB   GLN   369   11.330   11.140   49.035   1.00   0.00   −0.106   12.77   4.00       ATOM   4301   HB1   GLN   369   12.043   11.259   49.850   1.00   0.00   0.053   0.00   0.00       ATOM   4302   HB2   GLN   369   10.332   10.937   49.424   1.00   0.00   0.053   0.00   0.00       ATOM   4303   CG   GLN   369   11.271   12.448   48.284   1.00   0.00   −0.106   12.77   4.00       ATOM   4304   HG1   GLN   369   10.707   12.363   47.355   1.00   0.00   0.053   0.00   0.00       ATOM   4305   HG2   GLN   369   12.262   12.812   48.016   1.00   0.00   0.053   0.00   0.00       ATOM   4306   CD   GLN   369   10.607   13.547   49.099   1.00   0.00   0.396   9.82   4.00       ATOM   4307   OE1   GLN   369   9.521   13.351   49.669   1.00   0.00   −0.396   8.17   −17.40       ATOM   4308   NE2   GLN   369   11.247   14.712   49.153   1.00   0.00   −0.879   13.25   −17.40       ATOM   4309   HE2   GLN   369   12.146   14.828   48.664   1.00   0.00   0.440   0.00   0.00       ATOM   4310   HE2   GLN   369   10.843   15.497   49.683   1.00   0.00   0.440   0.00   0.00       ATOM   4311   C   GLN   369   13.289   9.903   48.110   1.00   0.00   0.396   9.82   4.00       ATOM   4312   O   GLN   369   13.945   9.482   49.057   1.00   0.00   −0.396   8.17   −17.40       ATOM   4313   N   LEU   370   13.854   10.314   46.980   1.00   0.00   −0.650   9.00   −17.40       ATOM   4314   HN   LEU   370   13.261   10.636   46.202   1.00   0.00   0.440   0.00   0.00       ATOM   4315   CA   LEU   370   15.305   10.313   46.829   1.00   0.00   0.158   9.40   4.00       ATOM   4316   HA   LEU   370   15.775   10.181   47.803   1.00   0.00   0.053   0.00   0.00       ATOM   4317   CB   LEU   370   15.756   9.136   45.936   1.00   0.00   −0.106   12.77   4.00       ATOM   4318   HB1   LEU   370   15.453   9.366   44.914   1.00   0.00   0.053   0.00   0.00       ATOM   4319   HB2   LEU   370   15.261   8.237   46.305   1.00   0.00   0.053   0.00   0.00       ATOM   4320   CG   LEU   370   17.256   8.814   45.882   1.00   0.00   −0.053   9.40   4.00       ATOM   4321   HG   LEU   370   17.788   9.691   45.515   1.00   0.00   0.053   0.00   0.00       ATOM   4322   CD1   LEU   370   17.733   8.456   47.296   1.00   0.00   −0.159   16.15   4.00       ATOM   4323   HD1   LEU   370   18.797   8.224   47.273   1.00   0.00   0.053   0.00   0.00       ATOM   4324   HD1   LEU   370   17.559   9.300   47.963   1.00   0.00   0.053   0.00   0.00       ATOM   4325   HD1   LEU   370   17.180   7.588   47.657   1.00   0.00   0.053   0.00   0.00       ATOM   4326   CD2   LEU   370   17.544   7.661   44.918   1.00   0.00   −0.159   16.15   4.00       ATOM   4327   HD2   LEU   370   18.614   7.458   44.903   1.00   0.00   0.053   0.00   0.00       ATOM   4328   HD2   LEU   370   17.010   6.769   45.247   1.00   0.00   0.053   0.00   0.00       ATOM   4329   HD2   LEU   370   17.212   7.933   43.916   1.00   0.00   0.053   0.00   0.00       ATOM   4330   C   LEU   370   15.761   11.643   46.223   1.00   0.00   0.396   9.82   4.00       ATOM   4331   O   LEU   370   15.113   12.183   45.317   1.00   0.00   −0.396   8.17   −17.40       ATOM   4332   N   GLN   371   16.867   12.177   46.739   1.00   0.00   −0.650   9.00   −17.40       ATOM   4333   HN   GLN   371   17.348   11.688   47.507   1.00   0.00   0.440   0.00   0.00       ATOM   4334   CA   GLN   371   17.415   13.437   46.243   1.00   0.00   0.158   9.40   4.00       ATOM   4335   HA   GLN   371   16.683   14.227   46.410   1.00   0.00   0.053   0.00   0.00       ATOM   4336   CB   GLN   371   18.704   13.769   46.990   1.00   0.00   −0.106   12.77   4.00       ATOM   4337   HB1   GLN   371   19.321   14.515   46.490   1.00   0.00   0.053   0.00   0.00       ATOM   4338   HB2   GLN   371   19.362   12.911   47.133   1.00   0.00   0.053   0.00   0.00       ATOM   4339   CG   GLN   371   18.479   14.319   48.375   1.00   0.00   −0.106   12.77   4.00       ATOM   4340   HG1   GLN   371   17.507   14.038   48.782   1.00   0.00   0.053   0.00   0.00       ATOM   4341   HG2   GLN   371   18.519   15.407   48.402   1.00   0.00   0.053   0.00   0.00       ATOM   4342   CD   GLN   371   19.514   13.830   49.368   1.00   0.00   0.396   9.82   4.00       ATOM   4343   OE1   GLN   371   20.712   13.784   49.065   1.00   0.00   −0.396   8.17   −17.40       ATOM   4344   NE2   GLN   371   19.059   13.468   50.569   1.00   0.00   −0.879   13.25   −17.40       ATOM   4345   HE2   GLN   371   18.051   13.523   50.776   1.00   0.00   0.440   0.00   0.00       ATOM   4346   HE2   GLN   371   19.715   13.133   51.289   1.00   0.00   0.440   0.00   0.00       ATOM   4347   C   GLN   371   17.702   13.294   44.759   1.00   0.00   0.396   9.82   4.00       ATOM   4348   O   GLN   371   18.278   12.299   44.337   1.00   0.00   −0.396   8.17   −17.40       ATOM   4349   N   VAL   372   17.313   14.285   43.964   1.00   0.00   −0.650   9.00   −17.40       ATOM   4350   HN   VAL   372   16.847   15.112   44.363   1.00   0.00   0.440   0.00   0.00       ATOM   4351   CA   VAL   372   17.544   14.203   42.524   1.00   0.00   0.158   9.40   4.00       ATOM   4352   HA   VAL   372   16.905   13.471   42.028   1.00   0.00   0.053   0.00   0.00       ATOM   4353   CB   VAL   372   17.170   15.545   41.825   1.00   0.00   −0.053   9.40   4.00       ATOM   4354   HB   VAL   372   16.146   15.831   42.065   1.00   0.00   0.053   0.00   0.00       ATOM   4355   CG1   VAL   372   18.098   16.665   42.280   1.00   0.00   −0.159   16.15   4.00       ATOM   4356   HG1   VAL   372   17.820   17.593   41.780   1.00   0.00   0.053   0.00   0.00       ATOM   4357   HG1   VAL   372   18.011   16.793   43.359   1.00   0.00   0.053   0.00   0.00       ATOM   4358   HG1   VAL   372   19.127   16.410   42.026   1.00   0.00   0.053   0.00   0.00       ATOM   4359   CG2   VAL   372   17.207   15.373   40.308   1.00   0.00   −0.159   16.15   4.00       ATOM   4360   HG2   VAL   372   16.944   16.315   39.828   1.00   0.00   0.053   0.00   0.00       ATOM   4361   HG2   VAL   372   18.209   15.076   40.000   1.00   0.00   0.053   0.00   0.00       ATOM   4362   HG2   VAL   372   16.493   14.604   40.011   1.00   0.00   0.053   0.00   0.00       ATOM   4363   C   VAL   372   18.987   13.803   42.164   1.00   0.00   0.396   9.82   4.00       ATOM   4364   O   VAL   372   19.217   12.958   41.291   1.00   0.00   −0.396   8.17   −17.40       ATOM   4365   N   GLU   373   19.954   14.385   42.862   1.00   0.00   −0.650   9.00   −17.40       ATOM   4366   HN   GLU   373   19.702   15.055   43.602   1.00   0.00   0.440   0.00   0.00       ATOM   4367   CA   GLU   373   21.363   14.103   42.612   1.00   0.00   0.158   9.40   4.00       ATOM   4368   HA   GLU   373   21.651   14.351   41.590   1.00   0.00   0.053   0.00   0.00       ATOM   4369   CB   GLU   373   22.221   14.977   43.536   1.00   0.00   −0.106   12.77   4.00       ATOM   4370   HB1   GLU   373   22.078   14.624   44.557   1.00   0.00   0.053   0.00   0.00       ATOM   4371   HB2   GLU   373   21.885   16.008   43.428   1.00   0.00   0.053   0.00   0.00       ATOM   4372   CG   GLU   373   23.717   14.965   43.265   1.00   0.00   −0.106   12.77   4.00       ATOM   4373   HG1   GLU   373   24.156   13.969   43.331   1.00   0.00   0.053   0.00   0.00       ATOM   4374   HG2   GLU   373   24.283   15.582   43.962   1.00   0.00   0.053   0.00   0.00       ATOM   4375   CD   GLU   373   24.078   15.479   41.878   1.00   0.00   0.399   9.82   4.00       ATOM   4376   OE1   GLU   373   23.253   16.206   41.271   1.00   0.00   −0.396   8.17   −18.95       ATOM   4377   OE2   GLU   373   25.195   15.162   41.403   1.00   0.00   −0.427   8.17   −18.95       ATOM   4378   HE2   GLU   373   25.305   15.586   40.471   1.00   0.00   0.424   0.00   0.00       ATOM   4379   C   GLU   373   21.694   12.621   42.823   1.00   0.00   0.396   9.82   4.00       ATOM   4380   O   GLU   373   22.504   12.052   42.102   1.00   0.00   −0.396   8.17   −17.40       ATOM   4381   N   LYS   374S   21.075   12.003   43.827   1.00   0.00   −0.650   9.00   −17.40       ATOM   4382   HN   LYS   374S   20.417   12.524   44.424   1.00   0.00   0.440   0.00   0.00       ATOM   4383   CA   LYS   374S   21.325   10.599   44.081   1.00   0.00   0.158   9.40   4.00       ATOM   4384   HA   LYS   374S   22.393   10.406   44.178   1.00   0.00   0.053   0.00   0.00       ATOM   4385   CB   LYS   374S   20.704   10.195   45.419   1.00   0.00   −0.106   12.77   4.00       ATOM   4386   HB1   LYS   374S   20.708   9.118   45.587   1.00   0.00   0.053   0.00   0.00       ATOM   4387   HB2   LYS   374S   19.662   10.500   45.519   1.00   0.00   0.053   0.00   0.00       ATOM   4388   CG   LYS   374S   21.423   10.798   46.623   1.00   0.00   −0.106   12.77   4.00       ATOM   4389   HG1   LYS   374S   21.406   11.886   46.576   1.00   0.00   0.053   0.00   0.00       ATOM   4390   HG2   LYS   374S   22.463   10.474   46.652   1.00   0.00   0.053   0.00   0.00       ATOM   4391   CD   LYS   374S   20.758   10.370   47.913   1.00   0.00   −0.106   12.77   4.00       ATOM   4392   HD1   LYS   374S   20.735   9.284   48.011   1.00   0.00   0.053   0.00   0.00       ATOM   4393   HD2   LYS   374S   19.727   10.721   47.969   1.00   0.00   0.053   0.00   0.00       ATOM   4394   CE   LYS   374S   21.486   10.916   49.123   1.00   0.00   0.099   12.77   4.00       ATOM   4395   HE1   LYS   374S   21.540   12.003   49.075   1.00   0.00   0.053   0.00   0.00       ATOM   4396   HE2   LYS   374S   22.500   10.520   49.166   1.00   0.00   0.053   0.00   0.00       ATOM   4397   NZ   LYS   374S   20.767   10.528   50.387   1.00   0.00   −0.045   13.25   −39.20       ATOM   4398   HZ1   LYS   374S   21.273   10.906   51.200   1.00   0.00   0.280   0.00   0.00       ATOM   4399   HZ2   LYS   374S   19.810   10.910   50.370   1.00   0.00   0.280   0.00   0.00       ATOM   4400   HZ3   LYS   374S   20.724   9.501   50.456   1.00   0.00   0.280   0.00   0.00       ATOM   4401   C   LYS   374S   20.789   9.734   42.937   1.00   0.00   0.396   9.82   4.00       ATOM   4402   O   LYS   374S   21.387   8.701   42.586   1.00   0.00   −0.396   8.17   −17.40       ATOM   4403   N   VAL   375   19.680   10.162   42.336   1.00   0.00   −0.650   9.00   −17.40       ATOM   4404   HN   VAL   375   19.236   11.034   42.658   1.00   0.00   0.440   0.00   0.00       ATOM   4405   CA   VAL   375   19.078   9.420   41.229   1.00   0.00   0.158   9.40   4.00       ATOM   4406   HA   VAL   375   18.978   8.371   41.509   1.00   0.00   0.053   0.00   0.00       ATOM   4407   CB   VAL   375   17.671   9.982   40.848   1.00   0.00   −0.053   9.40   4.00       ATOM   4408   HB   VAL   375   17.743   11.046   40.626   1.00   0.00   0.053   0.00   0.00       ATOM   4409   CG1   VAL   375   17.136   9.255   39.621   1.00   0.00   −0.159   16.15   4.00       ATOM   4410   HG1   VAL   375   16.154   9.652   39.361   1.00   0.00   0.053   0.00   0.00       ATOM   4411   HG1   VAL   375   17.819   9.401   38.784   1.00   0.00   0.053   0.00   0.00       ATOM   4412   HG1   VAL   375   17.050   8.190   39.837   1.00   0.00   0.053   0.00   0.00       ATOM   4413   CG2   VAL   375   16.702   9.842   42.006   1.00   0.00   −0.159   16.15   4.00       ATOM   4414   HG2   VAL   375   15.729   10.240   41.716   1.00   0.00   0.053   0.00   0.00       ATOM   4415   HG2   VAL   375   16.599   8.789   42.269   1.00   0.00   0.053   0.00   0.00       ATOM   4416   HG2   VAL   375   17.079   10.395   42.865   1.00   0.00   0.053   0.00   0.00       ATOM   4417   C   VAL   375   19.973   9.538   39.995   1.00   0.00   0.396   9.82   4.00       ATOM   4418   O   VAL   375   20.294   8.547   39.345   1.00   0.00   −0.396   8.17   −17.40       ATOM   4419   N   ARG   376G   20.355   10.775   39.685   1.00   0.00   −0.650   9.00   −17.40       ATOM   4420   HN   ARG   376G   20.045   11.548   40.290   1.00   0.00   0.440   0.00   0.00       ATOM   4421   CA   ARG   376G   21.188   11.089   38.534   1.00   0.00   0.158   9.40   4.00       ATOM   4422   HA   ARG   376G   20.688   10.895   37.584   1.00   0.00   0.053   0.00   0.00       ATOM   4423   CB   ARG   376G   21.509   12.597   38.512   1.00   0.00   −0.106   12.77   4.00       ATOM   4424   HB1   ARG   376G   22.408   12.848   39.073   1.00   0.00   0.053   0.00   0.00       ATOM   4425   HB2   ARG   376G   20.713   13.207   38.938   1.00   0.00   0.053   0.00   0.00       ATOM   4426   CG   ARG   376G   21.736   13.138   37.100   1.00   0.00   −0.106   12.77   4.00       ATOM   4427   HG1   ARG   376G   20.785   13.512   36.720   1.00   0.00   0.053   0.00   0.00       ATOM   4428   HG2   ARG   376G   22.104   12.323   36.477   1.00   0.00   0.053   0.00   0.00       ATOM   4429   CD   ARG   376G   22.754   14.285   37.017   1.00   0.00   0.374   12.77   4.00       ATOM   4430   HD1   ARG   376G   23.105   14.355   35.987   1.00   0.00   0.053   0.00   0.00       ATOM   4431   HD2   ARG   376G   23.580   14.057   37.690   1.00   0.00   0.053   0.00   0.00       ATOM   4432   NE   ARG   376G   22.223   15.593   37.394   1.00   0.00   −0.819   9.00   −24.67       ATOM   4433   HE   ARG   376G   21.336   15.624   37.918   1.00   0.00   0.407   0.00   0.00       ATOM   4434   CZ   ARG   376G   22.821   16.749   37.098   1.00   0.00   0.796   6.95   4.00       ATOM   4435   NH1   ARG   376G   23.963   16.750   36.420   1.00   0.00   −0.746   9.00   −24.67       ATOM   4436   HH1   ARG   376G   24.425   17.641   36.191   1.00   0.00   0.407   0.00   0.00       ATOM   4437   HH1   ARG   376G   24.386   15.859   36.123   1.00   0.00   0.407   0.00   0.00       ATOM   4438   NH2   ARG   376G   22.290   17.906   37.484   1.00   0.00   −0.746   9.00   −24.67       ATOM   4439   HH2   ARG   376G   22.760   18.792   37.250   1.00   0.00   0.407   0.00   0.00       ATOM   4440   HH2   ARG   376G   21.408   17.915   38.017   1.00   0.00   0.407   0.00   0.00       ATOM   4441   C   ARG   376G   22.487   10.275   38.499   1.00   0.00   0.396   9.82   4.00       ATOM   4442   O   ARG   376G   22.866   9.747   37.452   1.00   0.00   −0.396   8.17   −17.40       ATOM   4443   N   THR   377   23.157   10.149   39.641   1.00   0.00   −0.650   9.00   −17.40       ATOM   4444   HN   THR   377   22.783   10.577   40.500   1.00   0.00   0.440   0.00   0.00       ATOM   4445   CA   THR   377   24.417   9.410   39.691   1.00   0.00   0.158   9.40   4.00       ATOM   4446   HA   THR   377   24.970   9.443   38.752   1.00   0.00   0.053   0.00   0.00       ATOM   4447   CB   THR   377   25.356   9.986   40.736   1.00   0.00   0.060   9.40   4.00       ATOM   4448   HB   THR   377   26.311   9.462   40.707   1.00   0.00   0.053   0.00   0.00       ATOM   4449   OG1   THR   377   24.775   9.815   42.034   1.00   0.00   −0.537   11.04   −17.40       ATOM   4450   HG1   THR   377   24.519   10.735   42.420   1.00   0.00   0.424   0.00   0.00       ATOM   4451   CG2   THR   377   25.593   11.462   40.464   1.00   0.00   −0.159   16.15   4.00       ATOM   4452   HG2   THR   377   26.267   11.867   41.218   1.00   0.00   0.053   0.00   0.00       ATOM   4453   HG2   THR   377   26.038   11.583   39.476   1.00   0.00   0.053   0.00   0.00       ATOM   4454   HG2   THR   377   24.643   11.996   40.502   1.00   0.00   0.053   0.00   0.00       ATOM   4455   C   THR   377   24.232   7.942   40.002   1.00   0.00   0.396   9.82   4.00       ATOM   4456   O   THR   377   25.204   7.211   40.168   1.00   0.00   −0.396   8.17   −17.40       ATOM   4457   N   ASN   378   22.983   7.511   40.103   1.00   0.00   −0.650   9.00   −17.40       ATOM   4458   HN   ASN   378   22.206   8.178   39.990   1.00   0.00   0.440   0.00   0.00       ATOM   4459   CA   ASN   378   22.691   6.110   40.370   1.00   0.00   0.158   9.40   4.00       ATOM   4460   HA   ASN   378   21.627   5.875   40.318   1.00   0.00   0.053   0.00   0.00       ATOM   4461   CB   ASN   378   23.343   5.243   39.283   1.00   0.00   −0.106   12.77   4.00       ATOM   4462   HB1   ASN   378   24.249   4.744   39.625   1.00   0.00   0.053   0.00   0.00       ATOM   4463   HB2   ASN   378   23.633   5.815   38.401   1.00   0.00   0.053   0.00   0.00       ATOM   4464   CG   ASN   378   22.428   4.140   38.779   1.00   0.00   0.396   9.82   4.00       ATOM   4465   OD1   ASN   378   21.252   4.068   39.145   1.00   0.00   −0.396   8.17   −17.40       ATOM   4466   ND2   ASN   378   22.966   3.276   37.924   1.00   0.00   −0.879   13.25   −17.40       ATOM   4467   HD2   ASN   378   23.952   3.373   37.645   1.00   0.00   0.440   0.00   0.00       ATOM   4468   HD2   ASN   378   22.396   2.508   37.540   1.00   0.00   0.440   0.00   0.00       ATOM   4469   C   ASN   378   23.144   5.653   41.763   1.00   0.00   0.396   9.82   4.00       ATOM   4470   O   ASN   378   23.641   4.534   41.931   1.00   0.00   −0.396   8.17   −17.40       ATOM   4471   N   ASP   379P   22.984   6.513   42.764   1.00   0.00   −0.650   9.00   −17.40       ATOM   4472   HN   ASP   379P   22.605   7.453   42.579   1.00   0.00   0.440   0.00   0.00       ATOM   4473   CA   ASP   379P   23.344   6.126   44.123   1.00   0.00   0.158   9.40   4.00       ATOM   4474   HA   ASP   379P   24.197   5.453   44.034   1.00   0.00   0.053   0.00   0.00       ATOM   4475   CB   ASP   379P   23.711   7.358   44.956   1.00   0.00   −0.336   12.77   4.00       ATOM   4476   HB1   ASP   379P   22.846   7.987   45.167   1.00   0.00   0.053   0.00   0.00       ATOM   4477   HB2   ASP   379P   24.441   7.994   44.455   1.00   0.00   0.053   0.00   0.00       ATOM   4478   CG   ASP   379P   24.316   6.986   46.307   1.00   0.00   0.297   9.82   4.00       ATOM   4479   OD1   ASP   379P   24.511   5.780   46.570   1.00   0.00   −0.534   8.17   −18.95       ATOM   4480   OD2   ASP   379P   24.604   7.900   47.104   1.00   0.00   −0.534   8.17   −18.95       ATOM   4481   C   ASP   379P   22.109   5.431   44.716   1.00   0.00   0.396   9.82   4.00       ATOM   4482   O   ASP   379P   20.999   5.566   44.177   1.00   0.00   −0.396   8.17   −17.40       ATOM   4483   N   ARG   380G   22.295   4.666   45.794   1.00   0.00   −0.650   9.00   −17.40       ATOM   4484   HN   ARG   380G   23.243   4.558   46.180   1.00   0.00   0.440   0.00   0.00       ATOM   4485   CA   ARG   380G   21.180   3.980   46.434   1.00   0.00   0.158   9.40   4.00       ATOM   4486   HA   ARG   380G   21.492   3.310   47.235   1.00   0.00   0.053   0.00   0.00       ATOM   4487   CB   ARG   380G   20.257   5.009   47.088   1.00   0.00   −0.106   12.77   4.00       ATOM   4488   HB1   ARG   380G   19.383   4.484   47.475   1.00   0.00   0.053   0.00   0.00       ATOM   4489   HB2   ARG   380G   19.966   5.735   46.329   1.00   0.00   0.053   0.00   0.00       ATOM   4490   CG   ARG   380G   20.880   5.783   48.250   1.00   0.00   −0.106   12.77   4.00       ATOM   4491   HG1   ARG   380G   20.249   6.613   48.569   1.00   0.00   0.053   0.00   0.00       ATOM   4492   HG2   ARG   380G   21.849   6.203   47.984   1.00   0.00   0.053   0.00   0.00       ATOM   4493   CD   ARG   380G   21.099   4.896   49.470   1.00   0.00   0.374   12.77   4.00       ATOM   4494   HD1   ARG   380G   21.609   5.419   50.278   1.00   0.00   0.053   0.00   0.00       ATOM   4495   HD2   ARG   380G   21.704   4.018   49.242   1.00   0.00   0.053   0.00   0.00       ATOM   4496   NE   ARG   380G   19.842   4.397   50.030   1.00   0.00   −0.819   9.00   −24.67       ATOM   4497   HE   ARG   380G   19.657   3.385   49.976   1.00   0.00   0.407   0.00   0.00       ATOM   4498   CZ   ARG   380G   18.921   5.169   50.605   1.00   0.00   0.796   6.95   4.00       ATOM   4499   NH1   ARG   380G   19.120   6.478   50.698   1.00   0.00   −0.746   9.00   −24.67       ATOM   4500   HH1   ARG   380G   18.409   7.076   51.142   1.00   0.00   0.407   0.00   0.00       ATOM   4501   HH1   ARG   380G   19.985   6.895   50.326   1.00   0.00   0.407   0.00   0.00       ATOM   4502   NH2   ARG   380G   17.796   4.638   51.075   1.00   0.00   −0.746   9.00   −24.67       ATOM   4503   HH2   ARG   380G   17.088   5.240   51.518   1.00   0.00   0.407   0.00   0.00       ATOM   4504   HH2   ARG   380G   17.632   3.624   50.995   1.00   0.00   0.407   0.00   0.00       ATOM   4505   C   ARG   380G   20.369   3.110   45.463   1.00   0.00   0.396   9.82   4.00       ATOM   4506   O   ARG   380G   19.137   3.164   45.440   1.00   0.00   −0.396   8.17   −17.40       ATOM   4507   N   LYS   381S   21.051   2.283   44.683   1.00   0.00   −0.650   9.00   −17.40       ATOM   4508   HN   LYS   381S   22.076   2.232   44.761   1.00   0.00   0.440   0.00   0.00       ATOM   4509   CA   LYS   381S   20.356   1.448   43.718   1.00   0.00   0.158   9.40   4.00       ATOM   4510   HA   LYS   381S   19.782   2.101   43.061   1.00   0.00   0.053   0.00   0.00       ATOM   4511   CB   LYS   381S   21.379   0.760   42.814   1.00   0.00   −0.106   12.77   4.00       ATOM   4512   HB1   LYS   381S   20.912   0.032   42.150   1.00   0.00   0.053   0.00   0.00       ATOM   4513   HB2   LYS   381S   22.135   0.225   43.387   1.00   0.00   0.053   0.00   0.00       ATOM   4514   CG   LYS   381S   22.113   1.749   41.934   1.00   0.00   −0.106   12.77   4.00       ATOM   4515   HG1   LYS   381S   22.364   2.673   42.453   1.00   0.00   0.053   0.00   0.00       ATOM   4516   HG2   LYS   381S   21.536   2.046   41.058   1.00   0.00   0.053   0.00   0.00       ATOM   4517   CD   LYS   381S   23.431   1.202   41.398   1.00   0.00   −0.106   12.77   4.00       ATOM   4518   HD1   LYS   381S   24.080   0.829   42.190   1.00   0.00   0.053   0.00   0.00       ATOM   4519   HD2   LYS   381S   24.006   1.955   40.859   1.00   0.00   0.053   0.00   0.00       ATOM   4520   CE   LYS   381S   23.231   0.053   40.437   1.00   0.00   0.099   12.77   4.00       ATOM   4521   HE1   LYS   381S   22.556   0.352   39.635   1.00   0.00   0.053   0.00   0.00       ATOM   4522   HE2   LYS   381S   22.801   −0.800   40.962   1.00   0.00   0.053   0.00   0.00       ATOM   4523   NZ   LYS   381S   24.545   −0.351   39.843   1.00   0.00   −0.045   13.25   −39.20       ATOM   4524   HZ1   LYS   381S   24.400   −1.134   39.189   1.00   0.00   0.280   0.00   0.00       ATOM   4525   HZ2   LYS   381S   24.953   0.447   39.336   1.00   0.00   0.280   0.00   0.00       ATOM   4526   HZ3   LYS   381S   25.186   −0.644   40.594   1.00   0.00   0.280   0.00   0.00       ATOM   4527   C   LYS   381S   19.380   0.428   44.299   1.00   0.00   0.396   9.82   4.00       ATOM   4528   O   LYS   381S   18.582   −0.145   43.561   1.00   0.00   −0.396   8.17   −17.40       ATOM   4529   N   GLU   382   19.410   0.201   45.611   1.00   0.00   −0.650   9.00   −17.40       ATOM   4530   HN   GLU   382   20.078   0.700   46.215   1.00   0.00   0.440   0.00   0.00       ATOM   4531   CA   GLU   382   18.480   −0.766   46.175   1.00   0.00   0.158   9.40   4.00       ATOM   4532   HA   GLU   382   18.545   −1.698   45.615   1.00   0.00   0.053   0.00   0.00       ATOM   4533   CB   GLU   382   18.808   −1.102   47.643   1.00   0.00   −0.106   12.77   4.00       ATOM   4534   HB1   GLU   382   19.859   −1.381   47.702   1.00   0.00   0.053   0.00   0.00       ATOM   4535   HB2   GLU   382   18.171   −1.930   47.953   1.00   0.00   0.053   0.00   0.00       ATOM   4536   CG   GLU   382   18.582   0.039   48.617   1.00   0.00   −0.106   12.77   4.00       ATOM   4537   HG1   GLU   382   18.378   −0.312   49.628   1.00   0.00   0.053   0.00   0.00       ATOM   4538   HG2   GLU   382   17.736   0.666   48.333   1.00   0.00   0.053   0.00   0.00       ATOM   4539   CD   GLU   382   19.775   0.953   48.717   1.00   0.00   0.399   9.82   4.00       ATOM   4540   OE1   GLU   382   20.592   0.968   47.761   1.00   0.00   −0.396   8.17   −18.95       ATOM   4541   OE2   GLU   382   19.891   1.659   49.746   1.00   0.00   −0.427   8.17   −18.95       ATOM   4542   HE2   GLU   382   20.742   2.233   49.674   1.00   0.00   0.424   0.00   0.00       ATOM   4543   C   GLU   382   17.064   −0.215   46.085   1.00   0.00   0.396   9.82   4.00       ATOM   4544   O   GLU   382   16.102   −0.948   46.309   1.00   0.00   −0.396   8.17   −17.40       ATOM   4545   N   LEU   383   16.936   1.075   45.767   1.00   0.00   −0.650   9.00   −17.40       ATOM   4546   HN   LEU   383   17.780   1.641   45.603   1.00   0.00   0.440   0.00   0.00       ATOM   4547   CA   LEU   383   15.617   1.699   45.647   1.00   0.00   0.158   9.40   4.00       ATOM   4548   HA   LEU   383   14.934   1.110   46.260   1.00   0.00   0.053   0.00   0.00       ATOM   4549   CB   LEU   383   15.648   3.152   46.164   1.00   0.00   −0.106   12.77   4.00       ATOM   4550   HB1   LEU   383   14.634   3.551   46.116   1.00   0.00   0.053   0.00   0.00       ATOM   4551   HB2   LEU   383   16.319   3.725   45.525   1.00   0.00   0.053   0.00   0.00       ATOM   4552   CG   LEU   383   16.137   3.312   47.605   1.00   0.00   −0.053   9.40   4.00       ATOM   4553   HG   LEU   383   17.118   2.858   47.740   1.00   0.00   0.053   0.00   0.00       ATOM   4554   CD1   LEU   383   16.250   4.789   47.990   1.00   0.00   −0.159   16.15   4.00       ATOM   4555   HD1   LEU   383   16.599   4.871   49.019   1.00   0.00   0.053   0.00   0.00       ATOM   4556   HD1   LEU   383   16.957   5.285   47.325   1.00   0.00   0.053   0.00   0.00       ATOM   4557   HD1   LEU   383   15.273   5.264   47.899   1.00   0.00   0.053   0.00   0.00       ATOM   4558   CD2   LEU   383   15.169   2.568   48.541   1.00   0.00   −0.159   16.15   4.00       ATOM   4559   HD2   LEU   383   15.506   2.674   49.572   1.00   0.00   0.053   0.00   0.00       ATOM   4560   HD2   LEU   383   14.169   2.990   48.441   1.00   0.00   0.053   0.00   0.00       ATOM   4561   HD2   LEU   383   15.144   1.511   48.274   1.00   0.00   0.053   0.00   0.00       ATOM   4562   C   LEU   383   15.242   1.654   44.167   1.00   0.00   0.396   9.82   4.00       ATOM   4563   O   LEU   383   15.532   2.589   43.413   1.00   0.00   −0.396   8.17   −17.40       ATOM   4564   N   GLY   384   14.632   0.538   43.764   1.00   0.00   −0.650   9.00   −17.40       ATOM   4565   HN   GLY   384   14.446   −0.205   44.452   1.00   0.00   0.440   0.00   0.00       ATOM   4566   CA   GLY   384   14.221   0.339   42.385   1.00   0.00   0.105   9.40   4.00       ATOM   4567   HA1   GLY   384   13.898   −0.696   42.276   1.00   0.00   0.053   0.00   0.00       ATOM   4568   HA2   GLY   384   15.077   0.548   41.745   1.00   0.00   0.053   0.00   0.00       ATOM   4569   C   GLY   384   13.075   1.221   41.907   1.00   0.00   0.396   9.82   4.00       ATOM   4570   O   GLY   384   12.772   1.247   40.705   1.00   0.00   −0.396   8.17   −17.40       ATOM   4571   N   GLU   385   12.435   1.941   42.826   1.00   0.00   −0.650   9.00   −17.40       ATOM   4572   HN   GLU   385   12.725   1.873   43.812   1.00   0.00   0.440   0.00   0.00       ATOM   4573   CA   GLU   385   11.319   2.834   42.462   1.00   0.00   0.158   9.40   4.00       ATOM   4574   HA   GLU   385   11.482   3.193   41.446   1.00   0.00   0.053   0.00   0.00       ATOM   4575   CB   GLU   385   9.974   2.085   42.498   1.00   0.00   −0.106   12.77   4.00       ATOM   4576   HB1   GLU   385   9.813   1.716   43.511   1.00   0.00   0.053   0.00   0.00       ATOM   4577   HB2   GLU   385   10.024   1.255   41.792   1.00   0.00   0.053   0.00   0.00       ATOM   4578   CG   GLU   385   8.762   2.949   42.118   1.00   0.00   −0.106   12.77   4.00       ATOM   4579   HG1   GLU   385   8.969   3.631   41.294   1.00   0.00   0.053   0.00   0.00       ATOM   4580   HG2   GLU   385   8.411   3.573   42.940   1.00   0.00   0.053   0.00   0.00       ATOM   4581   CD   GLU   385   7.551   2.118   41.678   1.00   0.00   0.399   9.82   4.00       ATOM   4582   OE1   GLU   385   7.681   0.883   41.577   1.00   0.00   −0.396   8.17   −18.95       ATOM   4583   OE2   GLU   385   6.470   2.692   41.432   1.00   0.00   −0.427   8.17   −18.95       ATOM   4584   HE2   GLU   385   5.766   1.994   41.152   1.00   0.00   0.424   0.00   0.00       ATOM   4585   C   GLU   385   11.296   3.995   43.439   1.00   0.00   0.396   9.82   4.00       ATOM   4586   O   GLU   385   11.085   3.814   44.646   1.00   0.00   −0.396   8.17   −17.40       ATOM   4587   N   VAL   386   11.519   5.195   42.924   1.00   0.00   −0.650   9.00   −17.40       ATOM   4588   HN   VAL   386   11.675   5.304   41.912   1.00   0.00   0.440   0.00   0.00       ATOM   4589   CA   VAL   386   11.541   6.355   43.797   1.00   0.00   0.158   9.40   4.00       ATOM   4590   HA   VAL   386   11.158   6.051   44.771   1.00   0.00   0.053   0.00   0.00       ATOM   4591   CB   VAL   386   12.957   6.868   43.990   1.00   0.00   −0.053   9.40   4.00       ATOM   4592   HB   VAL   386   12.960   7.705   44.688   1.00   0.00   0.053   0.00   0.00       ATOM   4593   CG1   VAL   386   13.844   5.761   44.546   1.00   0.00   −0.159   16.15   4.00       ATOM   4594   HG1   VAL   386   14.857   6.139   44.680   1.00   0.00   0.053   0.00   0.00       ATOM   4595   HG1   VAL   386   13.450   5.427   45.506   1.00   0.00   0.053   0.00   0.00       ATOM   4596   HG1   VAL   386   13.859   4.922   43.849   1.00   0.00   0.053   0.00   0.00       ATOM   4597   CG2   VAL   386   13.500   7.407   42.657   1.00   0.00   −0.159   16.15   4.00       ATOM   4598   HG2   VAL   386   14.516   7.774   42.800   1.00   0.00   0.053   0.00   0.00       ATOM   4599   HG2   VAL   386   13.503   6.607   41.916   1.00   0.00   0.053   0.00   0.00       ATOM   4600   HG2   VAL   386   12.865   8.221   42.308   1.00   0.00   0.053   0.00   0.00       ATOM   4601   C   VAL   386   10.712   7.523   43.335   1.00   0.00   0.396   9.82   4.00       ATOM   4602   O   VAL   386   10.185   7.552   42.216   1.00   0.00   −0.396   8.17   −17.40       ATOM   4603   N   ARG   387G   10.623   8.501   44.220   1.00   0.00   −0.650   9.00   −17.40       ATOM   4604   HN   ARG   387G   11.084   8.380   45.133   1.00   0.00   0.440   0.00   0.00       ATOM   4605   CA   ARG   387G   9.910   9.728   43.967   1.00   0.00   0.158   9.40   4.00       ATOM   4606   HA   ARG   387G   9.530   9.648   42.948   1.00   0.00   0.053   0.00   0.00       ATOM   4607   CB   ARG   387G   8.792   9.896   45.003   1.00   0.00   −0.106   12.77   4.00       ATOM   4608   HB1   ARG   387G   9.258   10.049   45.976   1.00   0.00   0.053   0.00   0.00       ATOM   4609   HB2   ARG   387G   8.191   8.986   44.996   1.00   0.00   0.053   0.00   0.00       ATOM   4610   CG   ARG   387G   7.845   11.053   44.780   1.00   0.00   −0.106   12.77   4.00       ATOM   4611   HG1   ARG   387G   7.681   11.201   43.712   1.00   0.00   0.053   0.00   0.00       ATOM   4612   HG2   ARG   387G   8.264   11.965   45.203   1.00   0.00   0.053   0.00   0.00       ATOM   4613   CD   ARG   387G   6.492   10.765   45.457   1.00   0.00   0.374   12.77   4.00       ATOM   4614   HD1   ARG   387G   5.863   10.113   44.850   1.00   0.00   0.053   0.00   0.00       ATOM   4615   HD2   ARG   387G   5.923   11.677   45.634   1.00   0.00   0.053   0.00   0.00       ATOM   4616   NE   ARG   387G   6.659   10.107   46.756   1.00   0.00   −0.819   9.00   −24.67       ATOM   4617   HE   ARG   387G   6.577   9.080   46.787   1.00   0.00   0.407   0.00   0.00       ATOM   4618   CZ   ARG   387G   6.909   10.743   47.899   1.00   0.00   0.796   6.95   4.00       ATOM   4619   NH1   ARG   387G   7.014   12.061   47.913   1.00   0.00   −0.746   9.00   −24.67       ATOM   4620   HH1   ARG   387G   7.207   12.552   48.797   1.00   0.00   0.407   0.00   0.00       ATOM   4621   HH1   ARG   387G   6.902   12.595   47.039   1.00   0.00   0.407   0.00   0.00       ATOM   4622   NH2   ARG   387G   7.069   10.058   49.025   1.00   0.00   −0.746   9.00   −24.67       ATOM   4623   HH2   ARG   387G   7.262   10.554   49.906   1.00   0.00   0.407   0.00   0.00       ATOM   4624   HH2   ARG   387G   6.999   9.030   49.017   1.00   0.00   0.407   0.00   0.00       ATOM   4625   C   ARG   387G   10.927   10.841   44.129   1.00   0.00   0.396   9.82   4.00       ATOM   4626   O   ARG   387G   11.649   10.876   45.116   1.00   0.00   −0.396   8.17   −17.40       ATOM   4627   N   VAL   388   11.032   11.701   43.122   1.00   0.00   −0.650   9.00   −17.40       ATOM   4628   HN   VAL   388   10.474   11.537   42.271   1.00   0.00   0.440   0.00   0.00       ATOM   4629   CA   VAL   388   11.907   12.870   43.173   1.00   0.00   0.158   9.40   4.00       ATOM   4630   HA   VAL   388   12.586   12.838   44.024   1.00   0.00   0.053   0.00   0.00       ATOM   4631   CB   VAL   388   12.732   13.053   41.879   1.00   0.00   −0.053   9.40   4.00       ATOM   4632   HB   VAL   388   12.084   12.966   41.006   1.00   0.00   0.053   0.00   0.00       ATOM   4633   CG1   VAL   388   13.403   14.450   41.868   1.00   0.00   −0.159   16.15   4.00       ATOM   4634   HG1   VAL   388   13.981   14.568   40.952   1.00   0.00   0.053   0.00   0.00       ATOM   4635   HG1   VAL   388   12.635   15.222   41.914   1.00   0.00   0.053   0.00   0.00       ATOM   4636   HG1   VAL   388   14.064   14.542   42.729   1.00   0.00   0.053   0.00   0.00       ATOM   4637   CG2   VAL   388   13.812   11.975   41.801   1.00   0.00   −0.159   16.15   4.00       ATOM   4638   HG2   VAL   388   14.392   12.106   40.887   1.00   0.00   0.053   0.00   0.00       ATOM   4639   HG2   VAL   388   14.471   12.057   42.664   1.00   0.00   0.053   0.00   0.00       ATOM   4640   HG2   VAL   388   13.343   10.990   41.795   1.00   0.00   0.053   0.00   0.00       ATOM   4641   C   VAL   388   10.842   13.954   43.284   1.00   0.00   0.396   9.82   4.00       ATOM   4642   O   VAL   388   10.032   14.146   42.366   1.00   0.00   −0.396   8.17   −17.40       ATOM   4643   N   GLN   389   10.811   14.636   44.422   1.00   0.00   −0.650   9.00   −17.40       ATOM   4644   HN   GLN   389   11.512   14.448   45.152   1.00   0.00   0.440   0.00   0.00       ATOM   4645   CA   GLN   389   9.782   15.654   44.642   1.00   0.00   0.158   9.40   4.00       ATOM   4646   HA   GLN   389   8.863   15.467   44.086   1.00   0.00   0.053   0.00   0.00       ATOM   4647   CB   GLN   389   9.365   15.639   46.117   1.00   0.00   −0.106   12.77   4.00       ATOM   4648   HB1   GLN   389   10.264   15.746   46.724   1.00   0.00   0.053   0.00   0.00       ATOM   4649   HB2   GLN   389   8.872   14.688   46.319   1.00   0.00   0.053   0.00   0.00       ATOM   4650   CG   GLN   389   8.399   16.751   46.531   1.00   0.00   −0.106   12.77   4.00       ATOM   4651   HG1   GLN   389   7.521   16.798   45.886   1.00   0.00   0.053   0.00   0.00       ATOM   4652   HG2   GLN   389   8.862   17.736   46.494   1.00   0.00   0.053   0.00   0.00       ATOM   4653   CD   GLN   389   7.879   16.568   47.960   1.00   0.00   0.396   9.82   4.00       ATOM   4654   OE1   GLN   389   7.020   15.722   48.217   1.00   0.00   −0.396   8.17   −17.40       ATOM   4655   NE2   GLN   389   8.410   17.356   48.894   1.00   0.00   −0.879   13.25   −17.40       ATOM   4656   HE2   GLN   389   9.125   18.050   48.636   1.00   0.00   0.440   0.00   0.00       ATOM   4657   HE2   GLN   389   8.104   17.270   49.874   1.00   0.00   0.440   0.00   0.00       ATOM   4658   C   GLN   389   10.218   17.047   44.237   1.00   0.00   0.396   9.82   4.00       ATOM   4659   O   GLN   389   11.326   17.470   44.561   1.00   0.00   −0.396   8.17   −17.40       ATOM   4660   N   TYR   390   9.360   17.745   43.493   1.00   0.00   −0.650   9.00   −17.40       ATOM   4661   HN   TYR   390   8.474   17.307   43.200   1.00   0.00   0.440   0.00   0.00       ATOM   4662   CA   TYR   390   9.650   19.118   43.084   1.00   0.00   0.158   9.40   4.00       ATOM   4663   HA   TYR   390   10.666   19.302   43.431   1.00   0.00   0.053   0.00   0.00       ATOM   4664   CB   TYR   390   9.560   19.282   41.555   1.00   0.00   −0.106   12.77   4.00       ATOM   4665   HB1   TYR   390   10.225   18.549   41.098   1.00   0.00   0.053   0.00   0.00       ATOM   4666   HB2   TYR   390   9.869   20.297   41.306   1.00   0.00   0.053   0.00   0.00       ATOM   4667   CG   TYR   390   8.179   19.072   40.953   1.00   0.00   0.000   7.26   0.60       ATOM   4668   CD1   TYR   390   7.216   20.104   40.964   1.00   0.00   −0.127   10.80   0.60       ATOM   4669   HD1   TYR   390   7.449   21.045   41.461   1.00   0.00   0.127   0.00   0.00       ATOM   4670   CE1   TYR   390   5.970   19.946   40.352   1.00   0.00   −0.127   10.80   0.60       ATOM   4671   HE1   TYR   390   5.241   20.756   40.369   1.00   0.00   0.127   0.00   0.00       ATOM   4672   CD2   TYR   390   7.852   17.872   40.324   1.00   0.00   −0.127   10.80   0.60       ATOM   4673   HD2   TYR   390   8.576   17.058   40.312   1.00   0.00   0.127   0.00   0.00       ATOM   4674   CE2   TYR   390   6.599   17.694   39.703   1.00   0.00   −0.127   10.80   0.60       ATOM   4675   HE2   TYR   390   6.358   16.749   39.215   1.00   0.00   0.127   0.00   0.00       ATOM   4676   CZ   TYR   390   5.668   18.734   39.716   1.00   0.00   0.026   7.26   0.60       ATOM   4677   OH   TYR   390   4.460   18.569   39.061   1.00   0.00   −0.451   10.94   −17.40       ATOM   4678   HH   TYR   390   4.044   19.491   38.869   1.00   0.00   0.424   0.00   0.00       ATOM   4679   C   TYR   390   8.595   19.966   43.792   1.00   0.00   0.396   9.82   4.00       ATOM   4680   O   TYR   390   7.483   19.495   44.058   1.00   0.00   −0.396   8.17   −17.40       ATOM   4681   N   THR   391   8.932   21.203   44.116   1.00   0.00   −0.650   9.00   −17.40       ATOM   4682   HN   THR   391   9.862   21.569   43.870   1.00   0.00   0.440   0.00   0.00       ATOM   4683   CA   THR   391   7.976   22.041   44.822   1.00   0.00   0.158   9.40   4.00       ATOM   4684   HA   THR   391   7.068   21.460   44.986   1.00   0.00   0.053   0.00   0.00       ATOM   4685   CB   THR   391   8.522   22.430   46.210   1.00   0.00   0.060   9.40   4.00       ATOM   4686   HB   THR   391   7.878   23.179   46.670   1.00   0.00   0.053   0.00   0.00       ATOM   4687   OG1   THR   391   9.841   22.964   46.061   1.00   0.00   −0.537   11.04   −17.40       ATOM   4688   HG1   THR   391   10.520   22.332   46.508   1.00   0.00   0.424   0.00   0.00       ATOM   4689   CG2   THR   391   8.575   21.211   47.112   1.00   0.00   −0.159   16.15   4.00       ATOM   4690   HG2   THR   391   8.962   21.498   48.089   1.00   0.00   0.053   0.00   0.00       ATOM   4691   HG2   THR   391   7.572   20.798   47.225   1.00   0.00   0.053   0.00   0.00       ATOM   4692   HG2   THR   391   9.228   20.459   46.669   1.00   0.00   0.053   0.00   0.00       ATOM   4693   C   THR   391   7.586   23.304   44.082   1.00   0.00   0.396   9.82   4.00       ATOM   4694   O   THR   391   6.542   23.880   44.348   1.00   0.00   −0.396   8.17   −17.40       ATOM   4695   N   GLY   392   8.421   23.752   43.161   1.00   0.00   −0.650   9.00   −17.40       ATOM   4696   HN   GLY   392   9.300   23.253   42.964   1.00   0.00   0.440   0.00   0.00       ATOM   4697   CA   GLY   392   8.078   24.956   42.434   1.00   0.00   0.105   9.40   4.00       ATOM   4698   HA1   GLY   392   8.658   25.800   42.805   1.00   0.00   0.053   0.00   0.00       ATOM   4699   HA2   GLY   392   7.018   25.182   42.554   1.00   0.00   0.053   0.00   0.00       ATOM   4700   C   GLY   392   8.368   24.782   40.968   1.00   0.00   0.396   9.82   4.00       ATOM   4701   O   GLY   392   8.803   23.719   40.542   1.00   0.00   −0.396   8.17   −17.40       ATOM   4702   N   ARG   393G   8.131   25.829   40.196   1.00   0.00   −0.650   9.00   −17.40       ATOM   4703   HN   ARG   393G   7.761   26.692   40.618   1.00   0.00   0.440   0.00   0.00       ATOM   4704   CA   ARG   393G   8.380   25.788   38.764   1.00   0.00   0.158   9.40   4.00       ATOM   4705   HA   ARG   393G   7.863   24.954   38.289   1.00   0.00   0.053   0.00   0.00       ATOM   4706   CB   ARG   393G   7.820   27.057   38.108   1.00   0.00   −0.106   12.77   4.00       ATOM   4707   HB1   ARG   393G   6.731   27.008   38.142   1.00   0.00   0.053   0.00   0.00       ATOM   4708   HB2   ARG   393G   8.170   27.092   37.076   1.00   0.00   0.053   0.00   0.00       ATOM   4709   CG   ARG   393G   8.249   28.363   38.790   1.00   0.00   −0.106   12.77   4.00       ATOM   4710   HG1   ARG   393G   9.310   28.565   38.644   1.00   0.00   0.053   0.00   0.00       ATOM   4711   HG2   ARG   393G   8.073   28.334   39.865   1.00   0.00   0.053   0.00   0.00       ATOM   4712   CD   ARG   393G   7.482   29.569   38.241   1.00   0.00   0.374   12.77   4.00       ATOM   4713   HD1   ARG   393G   7.335   29.524   37.162   1.00   0.00   0.053   0.00   0.00       ATOM   4714   HD2   ARG   393G   7.985   30.516   38.432   1.00   0.00   0.053   0.00   0.00       ATOM   4715   NE   ARG   393G   6.144   29.706   38.819   1.00   0.00   −0.819   9.00   −24.67       ATOM   4716   HE   ARG   393G   5.980   29.319   39.759   1.00   0.00   0.407   0.00   0.00       ATOM   4717   CZ   ARG   393G   5.125   30.302   38.200   1.00   0.00   0.796   6.95   4.00       ATOM   4718   NH1   ARG   393G   5.306   30.805   36.988   1.00   0.00   −0.746   9.00   −24.67       ATOM   4719   HH1   ARG   393G   4.525   31.267   36.500   1.00   0.00   0.407   0.00   0.00       ATOM   4720   HH1   ARG   393G   6.227   30.733   36.533   1.00   0.00   0.407   0.00   0.00       ATOM   4721   NH2   ARG   393G   3.929   30.394   38.782   1.00   0.00   −0.746   9.00   −24.67       ATOM   4722   HH2   ARG   393G   3.151   30.857   38.290   1.00   0.00   0.407   0.00   0.00       ATOM   4723   HH2   ARG   393G   3.782   30.001   39.723   1.00   0.00   0.407   0.00   0.00       ATOM   4724   C   ARG   393G   9.868   25.632   38.454   1.00   0.00   0.396   9.82   4.00       ATOM   4725   O   ARG   393G   10.243   24.902   37.544   1.00   0.00   −0.396   8.17   −17.40       ATOM   4726   N   ASP   394P   10.715   26.312   39.215   1.00   0.00   −0.650   9.00   −17.40       ATOM   4727   HN   ASP   394P   10.349   26.909   39.970   1.00   0.00   0.440   0.00   0.00       ATOM   4728   CA   ASP   394P   12.158   26.228   39.001   1.00   0.00   0.158   9.40   4.00       ATOM   4729   HA   ASP   394P   12.442   26.445   37.971   1.00   0.00   0.053   0.00   0.00       ATOM   4730   CB   ASP   394P   12.883   27.277   39.851   1.00   0.00   −0.336   12.77   4.00       ATOM   4731   HB1   ASP   394P   13.966   27.213   39.755   1.00   0.00   0.053   0.00   0.00       ATOM   4732   HB2   ASP   394P   12.662   27.175   40.913   1.00   0.00   0.053   0.00   0.00       ATOM   4733   CG   ASP   394P   12.503   28.694   39.469   1.00   0.00   0.297   9.82   4.00       ATOM   4734   OD1   ASP   394P   12.436   28.973   38.249   1.00   0.00   −0.534   8.17   −18.95       ATOM   4735   OD2   ASP   394P   12.274   29.526   40.379   1.00   0.00   −0.534   8.17   −18.95       ATOM   4736   C   ASP   394P   12.720   24.838   39.313   1.00   0.00   0.396   9.82   4.00       ATOM   4737   O   ASP   394P   13.574   24.331   38.573   1.00   0.00   −0.396   8.17   −17.40       ATOM   4738   N   SER   395   12.260   24.231   40.409   1.00   0.00   −0.650   9.00   −17.40       ATOM   4739   HN   SER   395   11.569   24.708   41.006   1.00   0.00   0.440   0.00   0.00       ATOM   4740   CA   SER   395   12.727   22.900   40.767   1.00   0.00   0.158   9.40   4.00       ATOM   4741   HA   SER   395   13.816   22.888   40.773   1.00   0.00   0.053   0.00   0.00       ATOM   4742   CB   SER   395   12.289   22.512   42.194   1.00   0.00   0.007   12.77   4.00       ATOM   4743   HB1   SER   395   12.743   23.133   42.965   1.00   0.00   0.053   0.00   0.00       ATOM   4744   HB2   SER   395   12.544   21.485   42.456   1.00   0.00   0.053   0.00   0.00       ATOM   4745   OG   SER   395   10.883   22.619   42.397   1.00   0.00   −0.537   11.04   −17.40       ATOM   4746   HG   SER   395   10.616   23.613   42.440   1.00   0.00   0.424   0.00   0.00       ATOM   4747   C   SER   395   12.208   21.884   39.740   1.00   0.00   0.396   9.82   4.00       ATOM   4748   O   SER   395   12.932   20.954   39.351   1.00   0.00   −0.396   8.17   −17.40       ATOM   4749   N   PHE   396   10.964   22.054   39.290   1.00   0.00   −0.650   9.00   −17.40       ATOM   4750   HN   PHE   396   10.380   22.827   39.640   1.00   0.00   0.440   0.00   0.00       ATOM   4751   CA   PHE   396   10.444   21.123   38.291   1.00   0.00   0.158   9.40   4.00       ATOM   4752   HA   PHE   396   10.405   20.111   38.696   1.00   0.00   0.053   0.00   0.00       ATOM   4753   CB   PHE   396   9.024   21.482   37.830   1.00   0.00   −0.106   12.77   4.00       ATOM   4754   HB1   PHE   396   8.918   22.533   37.564   1.00   0.00   0.053   0.00   0.00       ATOM   4755   HB2   PHE   396   8.270   21.289   38.593   1.00   0.00   0.053   0.00   0.00       ATOM   4756   CG   PHE   396   8.589   20.703   36.614   1.00   0.00   0.000   7.26   0.60       ATOM   4757   CD1   PHE   396   8.242   19.354   36.720   1.00   0.00   −0.127   10.80   0.60       ATOM   4758   HD1   PHE   396   8.192   18.888   37.704   1.00   0.00   0.127   0.00   0.00       ATOM   4759   CD2   PHE   396   8.635   21.282   35.345   1.00   0.00   −0.127   10.80   0.60       ATOM   4760   HD2   PHE   396   8.894   22.335   35.243   1.00   0.00   0.127   0.00   0.00       ATOM   4761   CE1   PHE   396   7.959   18.595   35.588   1.00   0.00   −0.127   10.80   0.60       ATOM   4762   HE1   PHE   396   7.692   17.542   35.688   1.00   0.00   0.127   0.00   0.00       ATOM   4763   CE2   PHE   396   8.354   20.530   34.209   1.00   0.00   −0.127   10.80   0.60       ATOM   4764   HE2   PHE   396   8.397   20.994   33.224   1.00   0.00   0.127   0.00   0.00       ATOM   4765   CZ   PHE   396   8.017   19.181   34.330   1.00   0.00   −0.127   10.80   0.60       ATOM   4766   HZ   PHE   396   7.800   18.589   33.440   1.00   0.00   0.127   0.00   0.00       ATOM   4767   C   PHE   396   11.335   21.114   37.058   1.00   0.00   0.396   9.82   4.00       ATOM   4768   O   PHE   396   11.832   20.067   36.649   1.00   0.00   −0.396   8.17   −17.40       ATOM   4769   N   LYS   397S   11.539   22.278   36.451   1.00   0.00   −0.650   9.00   −17.40       ATOM   4770   HN   LYS   397S   11.119   23.138   36.830   1.00   0.00   0.440   0.00   0.00       ATOM   4771   CA   LYS   397S   12.359   22.333   35.245   1.00   0.00   0.158   9.40   4.00       ATOM   4772   HA   LYS   397S   11.994   21.699   34.437   1.00   0.00   0.053   0.00   0.00       ATOM   4773   CB   LYS   397S   12.317   23.733   34.614   1.00   0.00   −0.106   12.77   4.00       ATOM   4774   HB1   LYS   397S   13.281   24.049   34.216   1.00   0.00   0.053   0.00   0.00       ATOM   4775   HB2   LYS   397S   12.018   24.508   35.319   1.00   0.00   0.053   0.00   0.00       ATOM   4776   CG   LYS   397S   11.326   23.833   33.437   1.00   0.00   −0.106   12.77   4.00       ATOM   4777   HG1   LYS   397S   10.289   23.721   33.756   1.00   0.00   0.053   0.00   0.00       ATOM   4778   HG2   LYS   397S   11.499   23.066   32.682   1.00   0.00   0.053   0.00   0.00       ATOM   4779   CD   LYS   397S   11.413   25.167   32.721   1.00   0.00   −0.106   12.77   4.00       ATOM   4780   HD1   LYS   397S   12.429   25.388   32.395   1.00   0.00   0.053   0.00   0.00       ATOM   4781   HD2   LYS   397S   11.097   25.992   33.359   1.00   0.00   0.053   0.00   0.00       ATOM   4782   CE   LYS   397S   10.528   25.204   31.474   1.00   0.00   0.099   12.77   4.00       ATOM   4783   HE1   LYS   397S   10.468   26.235   31.127   1.00   0.00   0.053   0.00   0.00       ATOM   4784   HE2   LYS   397S   9.539   24.832   31.744   1.00   0.00   0.053   0.00   0.00       ATOM   4785   NZ   LYS   397S   11.032   24.371   30.339   1.00   0.00   −0.045   13.25   −39.20       ATOM   4786   HZ1   LYS   397S   10.384   24.448   29.541   1.00   0.00   0.280   0.00   0.00       ATOM   4787   HZ2   LYS   397S   11.965   24.703   30.056   1.00   0.00   0.280   0.00   0.00       ATOM   4788   HZ3   LYS   397S   11.093   23.386   30.636   1.00   0.00   0.280   0.00   0.00       ATOM   4789   C   LYS   397S   13.803   21.896   35.464   1.00   0.00   0.396   9.82   4.00       ATOM   4790   O   LYS   397S   14.410   21.302   34.577   1.00   0.00   −0.396   8.17   −17.40       ATOM   4791   N   ALA   398   14.355   22.178   36.639   1.00   0.00   −0.650   9.00   −17.40       ATOM   4792   HN   ALA   398   13.810   22.681   37.354   1.00   0.00   0.440   0.00   0.00       ATOM   4793   CA   ALA   398   15.736   21.775   36.921   1.00   0.00   0.158   9.40   4.00       ATOM   4794   HA   ALA   398   16.397   22.102   36.119   1.00   0.00   0.053   0.00   0.00       ATOM   4795   CB   ALA   398   16.221   22.427   38.194   1.00   0.00   −0.159   16.15   4.00       ATOM   4796   HB1   ALA   398   17.247   22.119   38.392   1.00   0.00   0.053   0.00   0.00       ATOM   4797   HB2   ALA   398   16.181   23.510   38.085   1.00   0.00   0.053   0.00   0.00       ATOM   4798   HB3   ALA   398   15.584   22.121   39.024   1.00   0.00   0.053   0.00   0.00       ATOM   4799   C   ALA   398   15.832   20.252   37.041   1.00   0.00   0.396   9.82   4.00       ATOM   4800   O   ALA   398   16.681   19.627   36.412   1.00   0.00   −0.396   8.17   −17.40       ATOM   4801   N   PHE   399   14.954   19.658   37.846   1.00   0.00   −0.650   9.00   −17.40       ATOM   4802   HN   PHE   399   14.258   20.228   38.347   1.00   0.00   0.440   0.00   0.00       ATOM   4803   CA   PHE   399   14.963   18.210   38.029   1.00   0.00   0.158   9.40   4.00       ATOM   4804   HA   PHE   399   15.946   17.870   38.355   1.00   0.00   0.053   0.00   0.00       ATOM   4805   CB   PHE   399   13.982   17.806   39.132   1.00   0.00   −0.106   12.77   4.00       ATOM   4806   HB1   PHE   399   13.999   16.720   39.226   1.00   0.00   0.053   0.00   0.00       ATOM   4807   HB2   PHE   399   12.986   18.149   38.849   1.00   0.00   0.053   0.00   0.00       ATOM   4808   CG   PHE   399   14.305   18.391   40.484   1.00   0.00   0.000   7.26   0.60       ATOM   4809   CD1   PHE   399   13.472   18.153   41.565   1.00   0.00   −0.127   10.80   0.60       ATOM   4810   HD1   PHE   399   12.582   17.538   41.430   1.00   0.00   0.127   0.00   0.00       ATOM   4811   CD2   PHE   399   15.441   19.181   40.673   1.00   0.00   −0.127   10.80   0.60       ATOM   4812   HD2   PHE   399   16.105   19.376   39.831   1.00   0.00   0.127   0.00   0.00       ATOM   4813   CE1   PHE   399   13.754   18.690   42.833   1.00   0.00   −0.127   10.80   0.60       ATOM   4814   HE1   PHE   399   13.089   18.492   43.674   1.00   0.00   0.127   0.00   0.00       ATOM   4815   CE2   PHE   399   15.735   19.720   41.917   1.00   0.00   −0.127   10.80   0.60       ATOM   4816   HE2   PHE   399   16.625   20.334   42.047   1.00   0.00   0.127   0.00   0.00       ATOM   4817   CZ   PHE   399   14.889   19.476   43.005   1.00   0.00   −0.127   10.80   0.60       ATOM   4818   HZ   PHE   399   15.118   19.899   43.982   1.00   0.00   0.127   0.00   0.00       ATOM   4819   C   PHE   399   14.619   17.497   36.714   1.00   0.00   0.396   9.82   4.00       ATOM   4820   O   PHE   399   15.227   16.474   36.387   1.00   0.00   −0.396   8.17   −17.40       ATOM   4821   N   ALA   400   13.656   18.040   35.966   1.00   0.00   −0.650   9.00   −17.40       ATOM   4822   HN   ALA   400   13.181   18.888   36.304   1.00   0.00   0.440   0.00   0.00       ATOM   4823   CA   ALA   400   13.253   17.468   34.680   1.00   0.00   0.158   9.40   4.00       ATOM   4824   HA   ALA   400   12.856   16.464   34.833   1.00   0.00   0.053   0.00   0.00       ATOM   4825   CB   ALA   400   12.158   18.330   34.037   1.00   0.00   −0.159   16.15   4.00       ATOM   4826   HB1   ALA   400   11.866   17.894   33.081   1.00   0.00   0.053   0.00   0.00       ATOM   4827   HB2   ALA   400   11.291   18.369   34.697   1.00   0.00   0.053   0.00   0.00       ATOM   4828   HB3   ALA   400   12.537   19.339   33.875   1.00   0.00   0.053   0.00   0.00       ATOM   4829   C   ALA   400   14.461   17.396   33.748   1.00   0.00   0.396   9.82   4.00       ATOM   4830   O   ALA   400   14.760   16.355   33.164   1.00   0.00   −0.396   8.17   −17.40       ATOM   4831   N   LYS   401S   15.141   18.529   33.616   1.00   0.00   −0.650   9.00   −17.40       ATOM   4832   HN   LYS   401S   14.820   19.359   34.134   1.00   0.00   0.440   0.00   0.00       ATOM   4833   CA   LYS   401S   16.318   18.647   32.772   1.00   0.00   0.158   9.40   4.00       ATOM   4834   HA   LYS   401S   16.078   18.348   31.751   1.00   0.00   0.053   0.00   0.00       ATOM   4835   CB   LYS   401S   16.755   20.121   32.746   1.00   0.00   −0.106   12.77   4.00       ATOM   4836   HB1   LYS   401S   17.064   20.396   33.754   1.00   0.00   0.053   0.00   0.00       ATOM   4837   HB2   LYS   401S   15.902   20.717   32.422   1.00   0.00   0.053   0.00   0.00       ATOM   4838   CG   LYS   401S   17.911   20.454   31.818   1.00   0.00   −0.106   12.77   4.00       ATOM   4839   HG1   LYS   401S   17.794   19.909   30.880   1.00   0.00   0.053   0.00   0.00       ATOM   4840   HG2   LYS   401S   18.851   20.167   32.289   1.00   0.00   0.053   0.00   0.00       ATOM   4841   CD   LYS   401S   17.923   21.958   31.534   1.00   0.00   −0.106   12.77   4.00       ATOM   4842   HD1   LYS   401S   17.695   22.540   32.426   1.00   0.00   0.053   0.00   0.00       ATOM   4843   HD2   LYS   401S   17.188   22.233   30.777   1.00   0.00   0.053   0.00   0.00       ATOM   4844   CE   LYS   401S   19.282   22.428   31.028   1.00   0.00   0.099   12.77   4.00       ATOM   4845   HE1   LYS   401S   19.259   23.480   30.744   1.00   0.00   0.053   0.00   0.00       ATOM   4846   HE2   LYS   401S   19.599   21.860   30.153   1.00   0.00   0.053   0.00   0.00       ATOM   4847   NZ   LYS   401S   20.344   22.268   32.078   1.00   0.00   −0.045   13.25   −39.20       ATOM   4848   HZ1   LYS   401S   21.247   22.593   31.705   1.00   0.00   0.280   0.00   0.00       ATOM   4849   HZ2   LYS   401S   20.094   22.825   32.907   1.00   0.00   0.280   0.00   0.00       ATOM   4850   HZ3   LYS   401S   20.419   21.275   32.342   1.00   0.00   0.280   0.00   0.00       ATOM   4851   C   LYS   401S   17.442   17.743   33.303   1.00   0.00   0.396   9.82   4.00       ATOM   4852   O   LYS   401S   18.121   17.060   32.542   1.00   0.00   −0.396   8.17   −17.40       ATOM   4853   N   ALA   402   17.622   17.711   34.613   1.00   0.00   −0.650   9.00   −17.40       ATOM   4854   HN   ALA   402   17.021   18.277   35.228   1.00   0.00   0.440   0.00   0.00       ATOM   4855   CA   ALA   402   18.665   16.879   35.185   1.00   0.00   0.158   9.40   4.00       ATOM   4856   HA   ALA   402   19.660   17.134   34.822   1.00   0.00   0.053   0.00   0.00       ATOM   4857   CB   ALA   402   18.727   17.098   36.685   1.00   0.00   −0.159   16.15   4.00       ATOM   4858   HB1   ALA   402   19.510   16.472   37.112   1.00   0.00   0.053   0.00   0.00       ATOM   4859   HB2   ALA   402   18.946   18.145   36.891   1.00   0.00   0.053   0.00   0.00       ATOM   4860   HB3   ALA   402   17.768   16.833   37.131   1.00   0.00   0.053   0.00   0.00       ATOM   4861   C   ALA   402   18.480   15.384   34.874   1.00   0.00   0.396   9.82   4.00       ATOM   4862   O   ALA   402   19.461   14.647   34.746   1.00   0.00   −0.396   8.17   −17.40       ATOM   4863   N   LEU   403   17.239   14.933   34.732   1.00   0.00   −0.650   9.00   −17.40       ATOM   4864   HN   LEU   403   16.442   15.581   34.812   1.00   0.00   0.440   0.00   0.00       ATOM   4865   CA   LEU   403   17.003   13.514   34.461   1.00   0.00   0.158   9.40   4.00       ATOM   4866   HA   LEU   403   17.914   12.967   34.703   1.00   0.00   0.053   0.00   0.00       ATOM   4867   CB   LEU   403   15.935   12.977   35.418   1.00   0.00   −0.106   12.77   4.00       ATOM   4868   HB1   LEU   403   15.794   11.898   35.351   1.00   0.00   0.053   0.00   0.00       ATOM   4869   HB2   LEU   403   14.946   13.404   35.250   1.00   0.00   0.053   0.00   0.00       ATOM   4870   CG   LEU   403   16.244   13.250   36.895   1.00   0.00   −0.053   9.40   4.00       ATOM   4871   HG   LEU   403   16.466   14.307   37.040   1.00   0.00   0.053   0.00   0.00       ATOM   4872   CD1   LEU   403   15.056   12.878   37.748   1.00   0.00   −0.159   16.15   4.00       ATOM   4873   HD1   LEU   403   15.284   13.075   38.795   1.00   0.00   0.053   0.00   0.00       ATOM   4874   HD1   LEU   403   14.192   13.470   37.447   1.00   0.00   0.053   0.00   0.00       ATOM   4875   HD1   LEU   403   14.832   11.819   37.618   1.00   0.00   0.053   0.00   0.00       ATOM   4876   CD2   LEU   403   17.486   12.482   37.325   1.00   0.00   −0.159   16.15   4.00       ATOM   4877   HD2   LEU   403   17.693   12.685   38.375   1.00   0.00   0.053   0.00   0.00       ATOM   4878   HD2   LEU   403   17.318   11.413   37.188   1.00   0.00   0.053   0.00   0.00       ATOM   4879   HD2   LEU   403   18.336   12.796   36.719   1.00   0.00   0.053   0.00   0.00       ATOM   4880   C   LEU   403   16.640   13.178   33.008   1.00   0.00   0.396   9.82   4.00       ATOM   4881   O   LEU   403   16.375   12.018   32.687   1.00   0.00   −0.396   8.17   −17.40       ATOM   4882   N   GLY   404   16.632   14.187   32.138   1.00   0.00   −0.650   9.00   −17.40       ATOM   4883   HN   GLY   404   16.826   15.143   32.468   1.00   0.00   0.440   0.00   0.00       ATOM   4884   CA   GLY   404   16.353   13.958   30.729   1.00   0.00   0.105   9.40   4.00       ATOM   4885   HA1   GLY   404   16.786   12.992   30.467   1.00   0.00   0.053   0.00   0.00       ATOM   4886   HA2   GLY   404   16.817   14.771   30.172   1.00   0.00   0.053   0.00   0.00       ATOM   4887   C   GLY   404   14.906   13.907   30.269   1.00   0.00   0.396   9.82   4.00       ATOM   4888   O   GLY   404   14.614   13.380   29.189   1.00   0.00   −0.396   8.17   −17.40       ATOM   4889   N   VAL   405   14.004   14.458   31.079   1.00   0.00   −0.650   9.00   −17.40       ATOM   4890   HN   VAL   405   14.325   14.875   31.964   1.00   0.00   0.440   0.00   0.00       ATOM   4891   CA   VAL   405   12.576   14.495   30.765   1.00   0.00   0.158   9.40   4.00       ATOM   4892   HA   VAL   405   12.332   13.622   30.158   1.00   0.00   0.053   0.00   0.00       ATOM   4893   CB   VAL   405   11.723   14.509   32.064   1.00   0.00   −0.053   9.40   4.00       ATOM   4894   HB   VAL   405   12.067   15.303   32.725   1.00   0.00   0.053   0.00   0.00       ATOM   4895   CG1   VAL   405   10.258   14.749   31.720   1.00   0.00   −0.159   16.15   4.00       ATOM   4896   HG1   VAL   405   9.666   14.757   32.635   1.00   0.00   0.053   0.00   0.00       ATOM   4897   HG1   VAL   405   10.155   15.708   31.212   1.00   0.00   0.053   0.00   0.00       ATOM   4898   HG1   VAL   405   9.902   13.953   31.065   1.00   0.00   0.053   0.00   0.00       ATOM   4899   CG2   VAL   405   11.890   13.204   32.817   1.00   0.00   −0.159   16.15   4.00       ATOM   4900   HG2   VAL   405   11.286   13.227   33.724   1.00   0.00   0.053   0.00   0.00       ATOM   4901   HG2   VAL   405   11.564   12.376   32.187   1.00   0.00   0.053   0.00   0.00       ATOM   4902   HG2   VAL   405   12.938   13.068   33.081   1.00   0.00   0.053   0.00   0.00       ATOM   4903   C   VAL   405   12.283   15.779   29.994   1.00   0.00   0.396   9.82   4.00       ATOM   4904   O   VAL   405   12.974   16.789   30.189   1.00   0.00   −0.396   8.17   −17.40       ATOM   4905   N   MET   406   11.282   15.752   29.115   1.00   0.00   −0.650   9.00   −17.40       ATOM   4906   HN   MET   406   10.753   14.881   28.961   1.00   0.00   0.440   0.00   0.00       ATOM   4907   CA   MET   406   10.935   16.960   28.370   1.00   0.00   0.158   9.40   4.00       ATOM   4908   HA   MET   406   11.792   17.337   27.813   1.00   0.00   0.053   0.00   0.00       ATOM   4909   CB   MET   406   9.789   16.709   27.373   1.00   0.00   −0.106   12.77   4.00       ATOM   4910   HB1   MET   406   8.943   17.334   27.660   1.00   0.00   0.053   0.00   0.00       ATOM   4911   HB2   MET   406   9.520   15.653   27.420   1.00   0.00   0.053   0.00   0.00       ATOM   4912   CG   MET   406   10.137   17.038   25.904   1.00   0.00   −0.041   12.77   4.00       ATOM   4913   HG1   MET   406   9.202   17.183   25.362   1.00   0.00   0.053   0.00   0.00       ATOM   4914   HG2   MET   406   10.698   16.197   25.496   1.00   0.00   0.053   0.00   0.00       ATOM   4915   SD   MET   406   11.159   18.553   25.639   1.00   0.00   −0.130   16.39   −6.40       ATOM   4916   CE   MET   406   9.938   19.798   25.460   1.00   0.00   −0.094   16.15   4.00       ATOM   4917   HE1   MET   406   10.421   20.760   25.294   1.00   0.00   0.053   0.00   0.00       ATOM   4918   HE2   MET   406   9.299   19.561   24.608   1.00   0.00   0.053   0.00   0.00       ATOM   4919   HE3   MET   406   9.332   19.846   26.365   1.00   0.00   0.053   0.00   0.00       ATOM   4920   C   MET   406   10.498   17.924   29.460   1.00   0.00   0.396   9.82   4.00       ATOM   4921   O   MET   406   9.661   17.582   30.292   1.00   0.00   −0.396   8.17   −17.40       ATOM   4922   N   ASP   407P   11.075   19.123   29.461   1.00   0.00   −0.650   9.00   −17.40       ATOM   4923   HN   ASP   407P   11.738   19.366   28.711   1.00   0.00   0.440   0.00   0.00       ATOM   4924   CA   ASP   407P   10.786   20.094   30.500   1.00   0.00   0.158   9.40   4.00       ATOM   4925   HA   ASP   407P   10.340   19.549   31.332   1.00   0.00   0.053   0.00   0.00       ATOM   4926   CB   ASP   407P   12.109   20.657   31.034   1.00   0.00   −0.336   12.77   4.00       ATOM   4927   HB1   ASP   407P   12.762   19.887   31.445   1.00   0.00   0.053   0.00   0.00       ATOM   4928   HB2   ASP   407P   11.969   21.385   31.832   1.00   0.00   0.053   0.00   0.00       ATOM   4929   CG   ASP   407P   12.924   21.365   29.967   1.00   0.00   0.297   9.82   4.00       ATOM   4930   OD1   ASP   407P   12.695   21.142   28.764   1.00   0.00   −0.534   8.17   −18.95       ATOM   4931   OD2   ASP   407P   13.827   22.139   30.341   1.00   0.00   −0.534   8.17   −18.95       ATOM   4932   C   ASP   407P   9.834   21.246   30.197   1.00   0.00   0.396   9.82   4.00       ATOM   4933   O   ASP   407P   9.622   22.097   31.064   1.00   0.00   −0.396   8.17   −17.40       ATOM   4934   N   ASP   408P   9.247   21.291   29.004   1.00   0.00   −0.650   9.00   −17.40       ATOM   4935   HN   ASP   408P   9.434   20.560   28.302   1.00   0.00   0.440   0.00   0.00       ATOM   4936   CA   ASP   408P   8.332   22.392   28.703   1.00   0.00   0.158   9.40   4.00       ATOM   4937   HA   ASP   408P   8.741   23.309   29.126   1.00   0.00   0.053   0.00   0.00       ATOM   4938   CB   ASP   408P   8.215   22.605   27.179   1.00   0.00   −0.336   12.77   4.00       ATOM   4939   HB1   ASP   408P   9.179   22.695   26.679   1.00   0.00   0.053   0.00   0.00       ATOM   4940   HB2   ASP   408P   7.665   23.506   26.908   1.00   0.00   0.053   0.00   0.00       ATOM   4941   CG   ASP   408P   7.494   21.463   26.459   1.00   0.00   0.297   9.82   4.00       ATOM   4942   OD1   ASP   408P   7.611   20.296   26.894   1.00   0.00   −0.534   8.17   −18.95       ATOM   4943   OD2   ASP   408P   6.827   21.733   25.432   1.00   0.00   −0.534   8.17   −18.95       ATOM   4944   C   ASP   408P   6.979   22.081   29.323   1.00   0.00   0.396   9.82   4.00       ATOM   4945   O   ASP   408P   6.744   20.944   29.753   1.00   0.00   −0.396   8.17   −17.40       ATOM   4946   N   LEU   409   6.113   23.088   29.422   1.00   0.00   −0.650   9.00   −17.40       ATOM   4947   HN   LEU   409   6.387   24.023   29.089   1.00   0.00   0.440   0.00   0.00       ATOM   4948   CA   LEU   409   4.783   22.894   29.993   1.00   0.00   0.158   9.40   4.00       ATOM   4949   HA   LEU   409   4.532   21.839   30.113   1.00   0.00   0.053   0.00   0.00       ATOM   4950   CB   LEU   409   4.713   23.527   31.385   1.00   0.00   −0.106   12.77   4.00       ATOM   4951   HB1   LEU   409   3.690   23.424   31.749   1.00   0.00   0.053   0.00   0.00       ATOM   4952   HB2   LEU   409   4.989   24.577   31.291   1.00   0.00   0.053   0.00   0.00       ATOM   4953   CG   LEU   409   5.633   22.910   32.440   1.00   0.00   −0.053   9.40   4.00       ATOM   4954   HG   LEU   409   6.098   22.008   32.041   1.00   0.00   0.053   0.00   0.00       ATOM   4955   CD1   LEU   409   6.718   23.905   32.822   1.00   0.00   −0.159   16.15   4.00       ATOM   4956   HD1   LEU   409   7.370   23.460   33.573   1.00   0.00   0.053   0.00   0.00       ATOM   4957   HD1   LEU   409   7.303   24.161   31.939   1.00   0.00   0.053   0.00   0.00       ATOM   4958   HD1   LEU   409   6.258   24.806   33.227   1.00   0.00   0.053   0.00   0.00       ATOM   4959   CD2   LEU   409   4.812   22.504   33.650   1.00   0.00   −0.159   16.15   4.00       ATOM   4960   HD2   LEU   409   5.466   22.064   34.402   1.00   0.00   0.053   0.00   0.00       ATOM   4961   HD2   LEU   409   4.318   23.382   34.066   1.00   0.00   0.053   0.00   0.00       ATOM   4962   HD2   LEU   409   4.060   21.773   33.351   1.00   0.00   0.053   0.00   0.00       ATOM   4963   C   LEU   409   3.678   23.506   29.121   1.00   0.00   0.396   9.82   4.00       ATOM   4964   O   LEU   409   3.859   24.596   28.566   1.00   0.00   −0.396   8.17   −17.40       ATOM   4965   N   LYS   410S   2.534   22.827   28.991   1.00   0.00   −0.650   9.00   −17.40       ATOM   4966   HN   LYS   410S   2.428   21.905   29.438   1.00   0.00   0.440   0.00   0.00       ATOM   4967   CA   LYS   410S   1.428   23.395   28.211   1.00   0.00   0.158   9.40   4.00       ATOM   4968   HA   LYS   410S   1.779   24.325   27.765   1.00   0.00   0.053   0.00   0.00       ATOM   4969   CB   LYS   410S   1.010   22.459   27.068   1.00   0.00   −0.106   12.77   4.00       ATOM   4970   HB1   LYS   410S   0.173   22.916   26.540   1.00   0.00   0.053   0.00   0.00       ATOM   4971   HB2   LYS   410S   0.715   21.502   27.500   1.00   0.00   0.053   0.00   0.00       ATOM   4972   CG   LYS   410S   2.116   22.183   26.036   1.00   0.00   −0.106   12.77   4.00       ATOM   4973   HG1   LYS   410S   1.820   21.423   25.312   1.00   0.00   0.053   0.00   0.00       ATOM   4974   HG2   LYS   410S   3.034   21.829   26.504   1.00   0.00   0.053   0.00   0.00       ATOM   4975   CD   LYS   410S   2.480   23.428   25.242   1.00   0.00   −0.106   12.77   4.00       ATOM   4976   HD1   LYS   410S   3.026   24.146   25.852   1.00   0.00   0.053   0.00   0.00       ATOM   4977   HD2   LYS   410S   1.592   23.934   24.862   1.00   0.00   0.053   0.00   0.00       ATOM   4978   CE   LYS   410S   3.363   23.089   24.036   1.00   0.00   0.099   12.77   4.00       ATOM   4979   HE1   LYS   410S   2.905   22.330   23.401   1.00   0.00   0.053   0.00   0.00       ATOM   4980   HE2   LYS   410S   4.336   22.705   24.343   1.00   0.00   0.053   0.00   0.00       ATOM   4981   NZ   LYS   410S   3.615   24.299   23.171   1.00   0.00   −0.045   13.25   −39.20       ATOM   4982   HZ1   LYS   410S   4.209   24.033   22.373   1.00   0.00   0.280   0.00   0.00       ATOM   4983   HZ2   LYS   410S   2.717   24.665   22.822   1.00   0.00   0.280   0.00   0.00       ATOM   4984   HZ3   LYS   410S   4.089   25.025   23.726   1.00   0.00   0.280   0.00   0.00       ATOM   4985   C   LYS   410S   0.266   23.647   29.168   1.00   0.00   0.396   9.82   4.00       ATOM   4986   O   LYS   410S   −0.254   22.722   29.794   1.00   0.00   −0.396   8.17   −17.40       ATOM   4987   N   SER   411   −0.153   24.904   29.276   1.00   0.00   −0.650   9.00   −17.40       ATOM   4988   HN   SER   411   0.275   25.630   28.685   1.00   0.00   0.440   0.00   0.00       ATOM   4989   CA   SER   411   −1.208   25.276   30.215   1.00   0.00   0.158   9.40   4.00       ATOM   4990   HA   SER   411   −1.316   26.360   30.247   1.00   0.00   0.053   0.00   0.00       ATOM   4991   CB   SER   411   −2.575   24.744   29.766   1.00   0.00   0.007   12.77   4.00       ATOM   4992   HB1   SER   411   −3.293   24.834   30.581   1.00   0.00   0.053   0.00   0.00       ATOM   4993   HB2   SER   411   −2.488   23.695   29.481   1.00   0.00   0.053   0.00   0.00       ATOM   4994   OG   SER   411   −3.042   25.493   28.648   1.00   0.00   −0.537   11.04   −17.40       ATOM   4995   HG   SER   411   −2.644   26.442   28.680   1.00   0.00   0.424   0.00   0.00       ATOM   4996   C   SER   411   −0.865   24.773   31.618   1.00   0.00   0.396   9.82   4.00       ATOM   4997   O   SER   411   −1.746   24.405   32.403   1.00   0.00   −0.396   8.17   −17.40       ATOM   4998   N   GLY   412   0.431   24.757   31.928   1.00   0.00   −0.650   9.00   −17.40       ATOM   4999   HN   GLY   412   1.128   25.045   31.227   1.00   0.00   0.440   0.00   0.00       ATOM   5000   CA   GLY   412   0.868   24.334   33.253   1.00   0.00   0.105   9.40   4.00       ATOM   5001   HA1   GLY   412   0.102   24.635   33.968   1.00   0.00   0.053   0.00   0.00       ATOM   5002   HA2   GLY   412   1.817   24.826   33.463   1.00   0.00   0.053   0.00   0.00       ATOM   5003   C   GLY   412   1.091   22.835   33.445   1.00   0.00   0.396   9.82   4.00       ATOM   5004   O   GLY   412   1.614   22.421   34.468   1.00   0.00   −0.396   8.17   −17.40       ATOM   5005   N   VAL   413   0.706   22.027   32.460   1.00   0.00   −0.650   9.00   −17.40       ATOM   5006   HN   VAL   413   0.296   22.439   31.610   1.00   0.00   0.440   0.00   0.00       ATOM   5007   CA   VAL   413   0.845   20.565   32.543   1.00   0.00   0.158   9.40   4.00       ATOM   5008   HA   VAL   413   0.832   20.183   33.564   1.00   0.00   0.053   0.00   0.00       ATOM   5009   CB   VAL   413   −0.312   19.865   31.794   1.00   0.00   −0.053   9.40   4.00       ATOM   5010   HB   VAL   413   −0.274   20.090   30.728   1.00   0.00   0.053   0.00   0.00       ATOM   5011   CG1   VAL   413   −0.225   18.316   31.967   1.00   0.00   −0.159   16.15   4.00       ATOM   5012   HG1   VAL   413   −1.048   17.843   31.432   1.00   0.00   0.053   0.00   0.00       ATOM   5013   HG1   VAL   413   0.722   17.957   31.564   1.00   0.00   0.053   0.00   0.00       ATOM   5014   HG1   VAL   413   −0.287   18.064   33.025   1.00   0.00   0.053   0.00   0.00       ATOM   5015   CG2   VAL   413   −1.647   20.411   32.298   1.00   0.00   −0.159   16.15   4.00       ATOM   5016   HG2   VAL   413   −2.463   19.918   31.770   1.00   0.00   0.053   0.00   0.00       ATOM   5017   HG2   VAL   413   −1.737   20.220   33.367   1.00   0.00   0.053   0.00   0.00       ATOM   5018   HG2   VAL   413   −1.693   21.484   32.116   1.00   0.00   0.053   0.00   0.00       ATOM   5019   C   VAL   413   2.141   20.042   31.940   1.00   0.00   0.396   9.82   4.00       ATOM   5020   O   VAL   413   2.458   20.348   30.792   1.00   0.00   −0.396   8.17   −17.40       ATOM   5021   N   PRO   414   2.911   19.246   32.701   1.00   0.00   −0.422   9.00   −17.40       ATOM   5022   CD   PRO   414   2.848   19.043   34.162   1.00   0.00   0.105   12.77   4.00       ATOM   5023   HD1   PRO   414   1.844   18.758   34.479   1.00   0.00   0.053   0.00   0.00       ATOM   5024   HD2   PRO   414   3.118   19.951   34.700   1.00   0.00   0.053   0.00   0.00       ATOM   5025   CA   PRO   414   4.164   18.709   32.153   1.00   0.00   0.158   9.40   4.00       ATOM   5026   HA   PRO   414   4.734   19.453   31.597   1.00   0.00   0.053   0.00   0.00       ATOM   5027   CB   PRO   414   4.937   18.288   33.402   1.00   0.00   −0.106   12.77   4.00       ATOM   5028   HB1   PRO   414   5.563   19.100   33.769   1.00   0.00   0.053   0.00   0.00       ATOM   5029   HB2   PRO   414   5.584   17.436   33.194   1.00   0.00   0.053   0.00   0.00       ATOM   5030   CG   PRO   414   3.845   17.939   34.373   1.00   0.00   −0.106   12.77   4.00       ATOM   5031   HG1   PRO   414   4.220   17.917   35.396   1.00   0.00   0.053   0.00   0.00       ATOM   5032   HG2   PRO   414   3.421   16.958   34.154   1.00   0.00   0.053   0.00   0.00       ATOM   5033   C   PRO   414   3.936   17.545   31.187   1.00   0.00   0.396   9.82   4.00       ATOM   5034   O   PRO   414   2.876   16.910   31.184   1.00   0.00   −0.396   8.17   −17.40       ATOM   5035   N   ARG   415G   4.941   17.277   30.367   1.00   0.00   −0.650   9.00   −17.40       ATOM   5036   HN   ARG   415G   5.792   17.853   30.431   1.00   0.00   0.440   0.00   0.00       ATOM   5037   CA   ARG   415G   4.903   16.210   29.381   1.00   0.00   0.158   9.40   4.00       ATOM   5038   HA   ARG   415G   4.109   16.396   28.657   1.00   0.00   0.053   0.00   0.00       ATOM   5039   CB   ARG   415G   6.252   16.161   28.659   1.00   0.00   −0.106   12.77   4.00       ATOM   5040   HB1   ARG   415G   6.262   15.284   28.010   1.00   0.00   0.053   0.00   0.00       ATOM   5041   HB2   ARG   415G   7.039   16.091   29.409   1.00   0.00   0.053   0.00   0.00       ATOM   5042   CG   ARG   415G   6.539   17.371   27.801   1.00   0.00   −0.106   12.77   4.00       ATOM   5043   HG1   ARG   415G   7.611   17.563   27.762   1.00   0.00   0.053   0.00   0.00       ATOM   5044   HG2   ARG   415G   6.042   18.251   28.208   1.00   0.00   0.053   0.00   0.00       ATOM   5045   CD   ARG   415G   6.037   17.146   26.382   1.00   0.00   0.374   12.77   4.00       ATOM   5046   HD1   ARG   415G   4.999   16.812   26.365   1.00   0.00   0.053   0.00   0.00       ATOM   5047   HD2   ARG   415G   6.621   16.389   25.858   1.00   0.00   0.053   0.00   0.00       ATOM   5048   NE   ARG   415G   6.104   18.361   25.583   1.00   0.00   −0.819   9.00   −24.67       ATOM   5049   HE   ARG   415G   6.546   19.191   26.001   1.00   0.00   0.407   0.00   0.00       ATOM   5050   CZ   ARG   415G   5.628   18.463   24.345   1.00   0.00   0.796   6.95   4.00       ATOM   5051   NH1   ARG   415G   5.051   17.409   23.767   1.00   0.00   −0.746   9.00   −24.67       ATOM   5052   HH1   ARG   415G   4.681   17.485   22.808   1.00   0.00   0.407   0.00   0.00       ATOM   5053   HH1   ARG   415G   4.974   16.518   24.279   1.00   0.00   0.407   0.00   0.00       ATOM   5054   NH2   ARG   415G   5.721   19.615   23.692   1.00   0.00   −0.746   9.00   −24.67       ATOM   5055   HH2   ARG   415G   5.352   19.694   22.733   1.00   0.00   0.407   0.00   0.00       ATOM   5056   HH2   ARG   415G   6.161   20.429   24.144   1.00   0.00   0.407   0.00   0.00       ATOM   5057   C   ARG   415G   4.641   14.874   30.065   1.00   0.00   0.396   9.82   4.00       ATOM   5058   O   ARG   415G   5.398   14.487   30.954   1.00   0.00   −0.396   8.17   −17.40       ATOM   5059   N   ALA   416   3.577   14.187   29.651   1.00   0.00   −0.650   9.00   −17.40       ATOM   5060   HN   ALA   416   3.004   14.589   28.895   1.00   0.00   0.440   0.00   0.00       ATOM   5061   CA   ALA   416   3.171   12.886   30.210   1.00   0.00   0.158   9.40   4.00       ATOM   5062   HA   ALA   416   2.309   12.445   29.707   1.00   0.00   0.053   0.00   0.00       ATOM   5063   CB   ALA   416   4.295   11.838   30.014   1.00   0.00   −0.159   16.15   4.00       ATOM   5064   HB1   ALA   416   3.978   10.882   30.432   1.00   0.00   0.053   0.00   0.00       ATOM   5065   HB2   ALA   416   4.499   11.718   28.950   1.00   0.00   0.053   0.00   0.00       ATOM   5066   HB3   ALA   416   5.199   12.174   30.521   1.00   0.00   0.053   0.00   0.00       ATOM   5067   C   ALA   416   2.779   12.951   31.691   1.00   0.00   0.396   9.82   4.00       ATOM   5068   O   ALA   416   2.675   11.919   32.375   1.00   0.00   −0.396   8.17   −17.40       ATOM   5069   N   GLY   417   2.554   14.157   32.192   1.00   0.00   −0.650   9.00   −17.40       ATOM   5070   HN   GLY   417   2.639   14.991   31.594   1.00   0.00   0.440   0.00   0.00       ATOM   5071   CA   GLY   417   2.185   14.293   33.593   1.00   0.00   0.105   9.40   4.00       ATOM   5072   HA1   GLY   417   2.314   15.337   33.878   1.00   0.00   0.053   0.00   0.00       ATOM   5073   HA2   GLY   417   2.839   13.648   34.180   1.00   0.00   0.053   0.00   0.00       ATOM   5074   C   GLY   417   0.756   13.907   33.918   1.00   0.00   0.396   9.82   4.00       ATOM   5075   O   GLY   417   −0.144   14.019   33.082   1.00   0.00   −0.396   8.17   −17.40       ATOM   5076   N   TYR   418   0.560   13.433   35.142   1.00   0.00   −0.650   9.00   −17.40       ATOM   5077   HN   TYR   418   1.374   13.328   35.763   1.00   0.00   0.440   0.00   0.00       ATOM   5078   CA   TYR   418   −0.754   13.053   35.650   1.00   0.00   0.158   9.40   4.00       ATOM   5079   HA   TYR   418   −1.453   13.586   35.006   1.00   0.00   0.053   0.00   0.00       ATOM   5080   CB   TYR   418   −0.960   11.539   35.611   1.00   0.00   −0.106   12.77   4.00       ATOM   5081   HB1   TYR   418   −0.313   11.038   36.332   1.00   0.00   0.053   0.00   0.00       ATOM   5082   HB2   TYR   418   −0.732   11.139   34.622   1.00   0.00   0.053   0.00   0.00       ATOM   5083   CG   TYR   418   −2.378   11.182   35.937   1.00   0.00   0.000   7.26   0.60       ATOM   5084   CD1   TYR   418   −3.413   11.539   35.076   1.00   0.00   −0.127   10.80   0.60       ATOM   5085   HD1   TYR   418   −3.182   12.053   34.143   1.00   0.00   0.127   0.00   0.00       ATOM   5086   CE1   TYR   418   −4.738   11.249   35.389   1.00   0.00   −0.127   10.80   0.60       ATOM   5087   HE1   TYR   418   −5.538   11.529   34.704   1.00   0.00   0.127   0.00   0.00       ATOM   5088   CD2   TYR   418   −2.701   10.531   37.127   1.00   0.00   −0.127   10.80   0.60       ATOM   5089   HD2   TYR   418   −1.904   10.243   37.813   1.00   0.00   0.127   0.00   0.00       ATOM   5090   CE2   TYR   418   −4.023   10.242   37.455   1.00   0.00   −0.127   10.80   0.60       ATOM   5091   HE2   TYR   418   −4.261   9.739   38.392   1.00   0.00   0.127   0.00   0.00       ATOM   5092   CZ   TYR   418   −5.030   10.601   36.577   1.00   0.00   0.026   7.26   0.60       ATOM   5093   OH   TYR   418   −6.327   10.294   36.871   1.00   0.00   −0.451   10.94   −17.40       ATOM   5094   HH   TYR   418   −6.872   11.162   36.969   1.00   0.00   0.424   0.00   0.00       ATOM   5095   C   TYR   418   −0.747   13.534   37.105   1.00   0.00   0.396   9.82   4.00       ATOM   5096   O   TYR   418   0.068   13.076   37.893   1.00   0.00   −0.396   8.17   −17.40       ATOM   5097   N   ARG   419G   −1.663   14.446   37.449   1.00   0.00   −0.650   9.00   −17.40       ATOM   5098   HN   ARG   419G   −2.360   14.731   36.747   1.00   0.00   0.440   0.00   0.00       ATOM   5099   CA   ARG   419G   −1.719   15.058   38.780   1.00   0.00   0.158   9.40   4.00       ATOM   5100   HA   ARG   419G   −2.459   15.856   38.726   1.00   0.00   0.053   0.00   0.00       ATOM   5101   CB   ARG   419G   −2.165   14.066   39.854   1.00   0.00   −0.106   12.77   4.00       ATOM   5102   HB1   ARG   419G   −2.204   14.502   40.852   1.00   0.00   0.053   0.00   0.00       ATOM   5103   HB2   ARG   419G   −1.506   13.201   39.939   1.00   0.00   0.053   0.00   0.00       ATOM   5104   CG   ARG   419G   −3.568   13.491   39.602   1.00   0.00   −0.106   12.77   4.00       ATOM   5105   HG1   ARG   419G   −3.567   12.766   38.787   1.00   0.00   0.053   0.00   0.00       ATOM   5106   HG2   ARG   419G   −4.282   14.270   39.337   1.00   0.00   0.053   0.00   0.00       ATOM   5107   CD   ARG   419G   −4.116   12.781   40.832   1.00   0.00   0.374   12.77   4.00       ATOM   5108   HD1   ARG   419G   −3.445   11.990   41.168   1.00   0.00   0.053   0.00   0.00       ATOM   5109   HD2   ARG   419G   −5.084   12.323   40.630   1.00   0.00   0.053   0.00   0.00       ATOM   5110   NE   ARG   419G   −4.295   13.708   41.950   1.00   0.00   −0.819   9.00   −24.67       ATOM   5111   HE   ARG   419G   −3.565   13.732   42.676   1.00   0.00   0.407   0.00   0.00       ATOM   5112   CZ   ARG   419G   −5.341   14.524   42.091   1.00   0.00   0.796   6.95   4.00       ATOM   5113   NH1   ARG   419G   −6.315   14.527   41.187   1.00   0.00   −0.746   9.00   −24.67       ATOM   5114   HH1   ARG   419G   −7.120   15.158   41.300   1.00   0.00   0.407   0.00   0.00       ATOM   5115   HH1   ARG   419G   −6.264   13.897   40.373   1.00   0.00   0.407   0.00   0.00       ATOM   5116   NH2   ARG   419G   −5.408   15.351   43.133   1.00   0.00   −0.746   9.00   −24.67       ATOM   5117   HH2   ARG   419G   −6.216   15.980   43.240   1.00   0.00   0.407   0.00   0.00       ATOM   5118   HH2   ARG   419G   −4.651   15.361   43.832   1.00   0.00   0.407   0.00   0.00       ATOM   5119   C   ARG   419G   −0.321   15.591   39.076   1.00   0.00   0.396   9.82   4.00       ATOM   5120   O   ARG   419G   0.163   15.547   40.218   1.00   0.00   −0.396   8.17   −17.40       ATOM   5121   N   GLY   420   0.321   16.074   38.014   1.00   0.00   −0.650   9.00   −17.40       ATOM   5122   HN   GLY   420   −0.147   16.029   37.097   1.00   0.00   0.440   0.00   0.00       ATOM   5123   CA   GLY   420   1.657   16.665   38.083   1.00   0.00   0.105   9.40   4.00       ATOM   5124   HA1   GLY   420   1.723   17.239   39.007   1.00   0.00   0.053   0.00   0.00       ATOM   5125   HA2   GLY   420   1.784   17.309   37.213   1.00   0.00   0.053   0.00   0.00       ATOM   5126   C   GLY   420   2.817   15.674   38.084   1.00   0.00   0.396   9.82   4.00       ATOM   5127   O   GLY   420   3.974   16.056   38.000   1.00   0.00   −0.396   8.17   −17.40       ATOM   5128   N   ILE   421   2.500   14.394   38.163   1.00   0.00   −0.650   9.00   −17.40       ATOM   5129   HN   ILE   421   1.506   14.123   38.185   1.00   0.00   0.440   0.00   0.00       ATOM   5130   CA   ILE   421   3.523   13.354   38.220   1.00   0.00   0.158   9.40   4.00       ATOM   5131   HA   ILE   421   4.380   13.747   38.766   1.00   0.00   0.053   0.00   0.00       ATOM   5132   CB   ILE   421   2.975   12.124   38.970   1.00   0.00   −0.053   9.40   4.00       ATOM   5133   HB   ILE   421   2.125   11.694   38.438   1.00   0.00   0.053   0.00   0.00       ATOM   5134   CG2   ILE   421   4.045   11.052   39.099   1.00   0.00   −0.159   16.15   4.00       ATOM   5135   HG2   ILE   421   3.637   10.192   39.631   1.00   0.00   0.053   0.00   0.00       ATOM   5136   HG2   ILE   421   4.371   10.742   38.106   1.00   0.00   0.053   0.00   0.00       ATOM   5137   HG2   ILE   421   4.895   11.451   39.652   1.00   0.00   0.053   0.00   0.00       ATOM   5138   CG1   ILE   421   2.435   12.548   40.333   1.00   0.00   −0.106   12.77   4.00       ATOM   5139   HG1   ILE   421   1.944   13.521   40.307   1.00   0.00   0.053   0.00   0.00       ATOM   5140   HG1   ILE   421   3.215   12.623   41.090   1.00   0.00   0.053   0.00   0.00       ATOM   5141   CD1   ILE   421   1.399   11.567   40.890   1.00   0.00   −0.159   16.15   4.00       ATOM   5142   HD1   ILE   421   1.049   11.918   41.860   1.00   0.00   0.053   0.00   0.00       ATOM   5143   HD1   ILE   421   0.555   11.500   40.203   1.00   0.00   0.053   0.00   0.00       ATOM   5144   HD1   ILE   421   1.853   10.582   41.003   1.00   0.00   0.053   0.00   0.00       ATOM   5145   C   ILE   421   4.017   12.887   36.864   1.00   0.00   0.396   9.82   4.00       ATOM   5146   O   ILE   421   3.222   12.457   36.017   1.00   0.00   −0.396   8.17   −17.40       ATOM   5147   N   VAL   422   5.330   12.973   36.659   1.00   0.00   −0.650   9.00   −17.40       ATOM   5148   HN   VAL   422   5.926   13.379   37.394   1.00   0.00   0.440   0.00   0.00       ATOM   5149   CA   VAL   422   5.945   12.508   35.424   1.00   0.00   0.158   9.40   4.00       ATOM   5150   HA   VAL   422   5.120   12.356   34.727   1.00   0.00   0.053   0.00   0.00       ATOM   5151   CB   VAL   422   6.937   13.537   34.868   1.00   0.00   −0.053   9.40   4.00       ATOM   5152   HB   VAL   422   7.732   13.718   35.590   1.00   0.00   0.053   0.00   0.00       ATOM   5153   CG1   VAL   422   7.562   13.016   33.559   1.00   0.00   −0.159   16.15   4.00       ATOM   5154   HG1   VAL   422   8.264   13.754   33.172   1.00   0.00   0.053   0.00   0.00       ATOM   5155   HG1   VAL   422   8.087   12.081   33.753   1.00   0.00   0.053   0.00   0.00       ATOM   5156   HG1   VAL   422   6.775   12.843   32.824   1.00   0.00   0.053   0.00   0.00       ATOM   5157   CG2   VAL   422   6.202   14.844   34.614   1.00   0.00   −0.159   16.15   4.00       ATOM   5158   HG2   VAL   422   6.899   15.582   34.218   1.00   0.00   0.053   0.00   0.00       ATOM   5159   HG2   VAL   422   5.402   14.677   33.892   1.00   0.00   0.053   0.00   0.00       ATOM   5160   HG2   VAL   422   5.777   15.210   35.548   1.00   0.00   0.053   0.00   0.00       ATOM   5161   C   VAL   422   6.669   11.208   35.791   1.00   0.00   0.396   9.82   4.00       ATOM   5162   O   VAL   422   7.576   11.199   36.650   1.00   0.00   −0.396   8.17   −17.40       ATOM   5163   N   THR   423   6.248   10.111   35.156   1.00   0.00   −0.650   9.00   −17.40       ATOM   5164   HN   THR   423   5.498   10.202   34.455   1.00   0.00   0.440   0.00   0.00       ATOM   5165   CA   THR   423   6.814   8.774   35.418   1.00   0.00   0.158   9.40   4.00       ATOM   5166   HA   THR   423   7.456   8.781   36.298   1.00   0.00   0.053   0.00   0.00       ATOM   5167   CB   THR   423   5.675   7.758   35.713   1.00   0.00   0.060   9.40   4.00       ATOM   5168   HB   THR   423   4.954   7.723   34.896   1.00   0.00   0.053   0.00   0.00       ATOM   5169   OG1   THR   423   4.989   8.166   36.907   1.00   0.00   −0.537   11.04   −17.40       ATOM   5170   HG1   THR   423   5.100   9.181   37.037   1.00   0.00   0.424   0.00   0.00       ATOM   5171   CG2   THR   423   6.230   6.338   35.904   1.00   0.00   −0.159   16.15   4.00       ATOM   5172   HG2   THR   423   5.409   5.650   36.108   1.00   0.00   0.053   0.00   0.00       ATOM   5173   HG2   THR   423   6.747   6.024   34.997   1.00   0.00   0.053   0.00   0.00       ATOM   5174   HG2   THR   423   6.927   6.329   36.741   1.00   0.00   0.053   0.00   0.00       ATOM   5175   C   THR   423   7.653   8.286   34.240   1.00   0.00   0.396   9.82   4.00       ATOM   5176   O   THR   423   7.216   8.364   33.090   1.00   0.00   −0.396   8.17   −17.40       ATOM   5177   N   PHE   424   8.849   7.778   34.539   1.00   0.00   −0.650   9.00   −17.40       ATOM   5178   HN   PHE   424   9.129   7.702   35.527   1.00   0.00   0.440   0.00   0.00       ATOM   5179   CA   PHE   424   9.770   7.326   33.502   1.00   0.00   0.158   9.40   4.00       ATOM   5180   HA   PHE   424   9.232   6.783   32.724   1.00   0.00   0.053   0.00   0.00       ATOM   5181   CB   PHE   424   10.453   8.560   32.886   1.00   0.00   −0.106   12.77   4.00       ATOM   5182   HB1   PHE   424   9.767   9.217   32.351   1.00   0.00   0.053   0.00   0.00       ATOM   5183   HB2   PHE   424   11.230   8.314   32.162   1.00   0.00   0.053   0.00   0.00       ATOM   5184   CG   PHE   424   11.137   9.454   33.910   1.00   0.00   0.000   7.26   0.60       ATOM   5185   CD1   PHE   424   12.518   9.381   34.124   1.00   0.00   −0.127   10.80   0.60       ATOM   5186   HD1   PHE   424   13.116   8.673   33.550   1.00   0.00   0.127   0.00   0.00       ATOM   5187   CD2   PHE   424   10.397   10.367   34.658   1.00   0.00   −0.127   10.80   0.60       ATOM   5188   HD2   PHE   424   9.320   10.437   34.504   1.00   0.00   0.127   0.00   0.00       ATOM   5189   CE1   PHE   424   13.146   10.219   35.080   1.00   0.00   −0.127   10.80   0.60       ATOM   5190   HE1   PHE   424   14.222   10.154   35.236   1.00   0.00   0.127   0.00   0.00       ATOM   5191   CE2   PHE   424   11.017   11.199   35.608   1.00   0.00   −0.127   10.80   0.60       ATOM   5192   HE2   PHE   424   10.421   11.907   36.183   1.00   0.00   0.127   0.00   0.00       ATOM   5193   CZ   PHE   424   12.397   11.116   35.813   1.00   0.00   −0.127   10.80   0.60       ATOM   5194   HZ   PHE   424   12.879   11.758   36.549   1.00   0.00   0.127   0.00   0.00       ATOM   5195   C   PHE   424   10.822   6.404   34.090   1.00   0.00   0.396   9.82   4.00       ATOM   5196   O   PHE   424   10.856   6.196   35.307   1.00   0.00   −0.396   8.17   −17.40       ATOM   5197   N   LEU   425   11.664   5.834   33.232   1.00   0.00   −0.650   9.00   −17.40       ATOM   5198   HN   LEU   425   11.542   5.991   32.221   1.00   0.00   0.440   0.00   0.00       ATOM   5199   CA   LEU   425   12.761   4.987   33.703   1.00   0.00   0.158   9.40   4.00       ATOM   5200   HA   LEU   425   12.533   4.722   34.735   1.00   0.00   0.053   0.00   0.00       ATOM   5201   CB   LEU   425   12.891   3.701   32.861   1.00   0.00   −0.106   12.77   4.00       ATOM   5202   HB1   LEU   425   13.620   3.884   32.071   1.00   0.00   0.053   0.00   0.00       ATOM   5203   HB2   LEU   425   11.913   3.471   32.438   1.00   0.00   0.053   0.00   0.00       ATOM   5204   CG   LEU   425   13.358   2.461   33.642   1.00   0.00   −0.053   9.40   4.00       ATOM   5205   HG   LEU   425   14.264   2.697   34.199   1.00   0.00   0.053   0.00   0.00       ATOM   5206   CD1   LEU   425   12.266   2.026   34.618   1.00   0.00   −0.159   16.15   4.00       ATOM   5207   HD1   LEU   425   12.600   1.147   35.169   1.00   0.00   0.053   0.00   0.00       ATOM   5208   HD1   LEU   425   12.059   2.836   35.317   1.00   0.00   0.053   0.00   0.00       ATOM   5209   HD1   LEU   425   11.358   1.783   34.064   1.00   0.00   0.053   0.00   0.00       ATOM   5210   CD2   LEU   425   13.685   1.323   32.695   1.00   0.00   −0.159   16.15   4.00       ATOM   5211   HD2   LEU   425   14.013   0.455   33.268   1.00   0.00   0.053   0.00   0.00       ATOM   5212   HD2   LEU   425   12.797   1.062   32.119   1.00   0.00   0.053   0.00   0.00       ATOM   5213   HD2   LEU   425   14.480   1.631   32.016   1.00   0.00   0.053   0.00   0.00       ATOM   5214   C   LEU   425   14.049   5.825   33.592   1.00   0.00   0.396   9.82   4.00       ATOM   5215   O   LEU   425   14.235   6.601   32.629   1.00   0.00   −0.396   8.17   −17.40       ATOM   5216   N   PHE   426   14.914   5.708   34.593   1.00   0.00   −0.650   9.00   −17.40       ATOM   5217   HN   PHE   426   14.686   5.095   35.389   1.00   0.00   0.440   0.00   0.00       ATOM   5218   CA   PHE   426   16.184   6.434   34.584   1.00   0.00   0.158   9.40   4.00       ATOM   5219   HA   PHE   426   16.366   6.764   33.561   1.00   0.00   0.053   0.00   0.0.0       ATOM   5220   CB   PHE   426   16.156   7.650   35.517   1.00   0.00   −0.106   12.77   4.00       ATOM   5221   HB1   PHE   426   16.154   7.382   36.573   1.00   0.00   0.053   0.00   0.00       ATOM   5222   HB2   PHE   426   15.277   8.280   35.376   1.00   0.00   0.053   0.00   0.00       ATOM   5223   CG   PHE   426   17.335   8.562   35.338   1.00   0.00   0.000   7.26   0.60       ATOM   5224   CD1   PHE   426   17.350   9.514   34.317   1.00   0.00   −0.127   10.80   0.60       ATOM   5225   HD1   PHE   426   16.477   9.626   33.673   1.00   0.00   0.127   0.00   0.00       ATOM   5226   CD2   PHE   426   18.461   8.431   36.153   1.00   0.00   −0.127   10.80   0.60       ATOM   5227   HD2   PHE   426   18.460   7.693   36.956   1.00   0.00   0.127   0.00   0.00       ATOM   5228   CE1   PHE   426   18.470   10.325   34.110   1.00   0.00   −0.127   10.80   0.60       ATOM   5229   HE1   PHE   426   18.467   11.066   33.311   1.00   0.00   0.127   0.00   0.00       ATOM   5230   CE2   PHE   426   19.588   9.231   35.954   1.00   0.00   −0.127   10.80   0.60       ATOM   5231   HE2   PHE   426   20.460   9.112   36.596   1.00   0.00   0.127   0.00   0.00       ATOM   5232   CZ   PHE   426   19.597   10.181   34.934   1.00   0.00   −0.127   10.80   0.60       ATOM   5233   HZ   PHE   426   20.474   10.808   34.777   1.00   0.00   0.127   0.00   0.00       ATOM   5234   C   PHE   426   17.265   5.474   35.056   1.00   0.00   0.396   9.82   4.00       ATOM   5235   O   PHE   426   17.297   5.083   36.226   4.00   0.00   −0.396   8.17   −17.40       ATOM   5236   N   ARG   427G   18.140   5.096   34.135   1.00   0.00   −0.650   9.00   −17.40       ATOM   5237   HN   ARG   427G   18.050   5.470   33.179   1.00   0.00   0.440   0.00   0.00       ATOM   5238   CA   ARG   427G   19.218   4.174   34.428   1.00   0.00   0.158   9.40   4.00       ATOM   5239   HA   ARG   427G   19.726   3.864   33.514   1.00   0.00   0.053   0.00   0.00       ATOM   5240   CB   ARG   427G   20.283   4.875   35.277   1.00   0.00   −0.106   12.17   4.00       ATOM   5241   HB1   ARG   427G   21.160   4.241   35.407   1.00   0.00   0.053   0.00   0.00       ATOM   5242   HB2   ARG   427G   19.897   5.118   36.267   1.00   0.00   0.053   0.00   0.00       ATOM   5243   CG   ARG   427G   20.736   6.166   34.626   1.00   0.00   −0.106   12.77   4.00       ATOM   5244   HG1   ARG   427G   19.920   6.886   34.686   1.00   0.00   0.053   0.00   0.00       ATOM   5245   HG2   ARG   427G   20.985   5.957   33.585   1.00   0.00   0.053   0.00   0.00       ATOM   5246   CD   ARG   427G   21.956   6.788   35.281   1.00   0.00   0.374   12.77   4.00       ATOM   5247   HD1   ARG   427G   21.834   6.931   36.354   1.00   0.00   0.053   0.00   0.00       ATOM   5248   HD2   ARG   427G   22.200   7.769   34.876   1.00   0.00   0.053   0.00   0.00       ATOM   5249   NE   ARG   427G   23.162   5.979   35.121   1.00   0.00   −0.819   9.00   −24.67       ATOM   5250   HE   ARG   427G   23.077   5.054   34.674   1.00   0.00   0.407   0.00   0.00       ATOM   5251   CZ   ARG   427G   24.363   6.379   35.524   1.00   0.00   0.796   6.95   4.00       ATOM   5252   NH1   ARG   427G   24.492   7.562   36.098   1.00   0.00   −0.746   9.00   −24.67       ATOM   5253   HH1   ARG   427G   25.418   7.882   36.414   1.00   0.00   0.407   0.00   0.00       ATOM   5254   HH1   ARG   427G   23.666   8.163   36.229   1.00   0.00   0.407   0.00   0.00       ATOM   5255   NH2   ARG   427G   25.426   5.604   35.360   1.00   0.00   −0.746   9.00   −24.67       ATOM   5256   HH2   ARG   427G   26.351   5.925   35.677   1.00   0.00   0.407   0.00   0.00       ATOM   5257   HH2   ARG   427G   25.326   4.680   34.916   1.00   0.00   0.407   0.00   0.00       ATOM   5258   C   ARG   427G   18.692   2.922   35.119   1.00   0.00   0.396   9.82   4.00       ATOM   5259   O   ARG   427G   19.262   2.457   36.094   1.00   0.00   −0.396   8.17   −17.40       ATOM   5260   N   GLY   428   17.579   2.401   34.604   1.00   0.00   −0.650   9.00   −17.40       ATOM   5261   HN   GLY   428   17.133   2.870   33.802   1.00   0.00   0.440   0.00   0.00       ATOM   5262   CA   GLY   428   16.973   1.192   35.136   1.00   0.00   0.105   9.40   4.00       ATOM   5263   HA1   GLY   428   17.777   0.513   35.418   1.00   0.00   0.053   0.00   0.00       ATOM   5264   HA2   GLY   428   16.351   0.759   34.352   1.00   0.00   0.053   0.00   0.00       ATON   5265   C   GLY   428   16.087   1.360   36.360   1.00   0.00   0.396   9.82   4.00       ATOM   5266   O   GLY   428   15.515   0.390   36.859   1.00   0.00   −0.396   8.17   −17.40       ATOM   5267   N   ARG   429G   15.947   2.591   36.835   1.00   0.00   −0.650   9.00   −17.40       ATOM   5268   HN   ARG   429G   16.414   3.376   36.360   1.00   0.00   0.440   0.00   0.00       ATOM   5269   CA   ARG   429G   15.137   2.844   38.023   1.00   0.00   0.158   9.40   4.00       ATOM   5270   HA   ARG   429G   14.910   1.911   38.539   1.00   0.00   0.053   0.00   0.00       ATOM   5271   CB   ARG   429G   15.905   3.752   38.992   1.00   0.00   −0.106   12.77   4.00       ATOM   5272   HB1   ARG   429G   15.848   4.773   38.615   1.00   0.00   0.053   0.00   0.00       ATOM   5273   HB2   ARG   429G   16.938   3.408   39.029   1.00   0.00   0.053   0.00   0.00       ATOM   5274   CG   ARG   429G   15.378   3.767   40.428   1.00   0.00   −0.106   12.77   4.00       ATOM   5275   HG1   ARG   429G   15.778   2.924   40.992   1.00   0.00   0.053   0.00   0.00       ATOM   5276   HG2   ARG   429G   14.290   3.700   40.438   1.00   0.00   0.053   0.00   0.00       ATOM   5277   CD   ARG   429G   15.787   5.060   41.139   1.00   0.00   0.374   12.77   4.00       ATOM   5278   HD1   ARG   429G   15.504   4.974   42.188   1.00   0.00   0.053   0.00   0.00       ATOM   5279   HD2   ARG   429G   15.262   5.889   40.664   1.00   0.00   0.053   0.00   0.00       ATOM   5280   NE   ARG   429G   17.227   5.363   41.092   1.00   0.00   −0.819   9.00   −24.67       ATOM   5281   HE   ARG   429G   17.583   5.855   40.260   1.00   0.00   0.407   0.00   0.00       ATOM   5282   CZ   ARG   429G   18.105   5.048   42.045   1.00   0.00   0.796   6.95   4.00       ATOM   5283   NH1   ARG   429G   17.710   4.406   43.134   1.00   0.00   −0.746   9.00   −24.67       ATOM   5284   HH1   ARG   429G   18.393   4.165   43.866   1.00   0.00   0.407   0.00   0.00       ATOM   5285   HH1   ARG   429G   16.719   4.147   43.248   1.00   0.00   0.407   0.00   0.00       ATOM   5286   NH2   ARG   429G   19.380   5.398   41.922   1.00   0.00   −0.746   9.00   −24.67       ATOM   5287   HH2   ARG   429G   20.054   5.152   42.660   1.00   0.00   0.407   0.00   0.00       ATOM   5288   HH2   ARG   429G   19.694   5.914   41.088   1.00   0.00   0.407   0.00   0.00       ATOM   5289   C   ARG   429G   13.820   3.512   37.643   1.00   0.00   0.396   9.82   4.00       ATOM   5290   O   ARG   429G   13.793   4.400   36.788   1.00   0.00   −0.396   8.17   −17.40       ATOM   5291   N   ARG   430G   12.733   3.077   38.264   1.00   0.00   −0.650   9.00   −17.40       ATOM   5292   HN   ARG   430G   12.807   2.303   38.939   1.00   0.00   0.440   0.00   0.00       ATOM   5293   CA   ARG   430G   11.433   3.681   38.002   1.00   0.00   0.158   9.40   4.00       ATOM   5294   HA   ARG   430G   11.393   3.860   36.927   1.00   0.00   0.053   0.00   0.00       ATOM   5295   CB   ARG   430G   10.295   2.754   38.437   1.00   0.00   −0.106   12.77   4.00       ATOM   5296   HB1   ARG   430G   10.392   2.414   39.468   1.00   0.00   0.053   0.00   0.00       ATOM   5297   HB2   ARG   430G   10.228   1.848   37.833   1.00   0.00   0.053   0.00   0.00       ATOM   5298   CG   ARG   430G   8.935   3.406   38.348   1.00   0.00   −0.106   12.77   4.00       ATOM   5299   HG1   ARG   430G   8.871   4.257   39.025   1.00   0.00   0.053   0.00   0.00       ATOM   5300   HG2   ARG   430G   8.150   2.697   38.615   1.00   0.00   0.053   0.00   0.00       ATOM   5301   CD   ARG   430G   8.667   3.904   36.925   1.00   0.00   0.374   12.77   4.00       ATOM   5302   HD1   ARG   430G   9.468   4.558   36.582   1.00   0.00   0.053   0.00   0.00       ATOM   5303   HD2   ARG   430G   7.733   4.464   36.876   1.00   0.00   0.053   0.00   0.00       ATOM   5304   NE   ARG   430G   8.570   2.791   35.992   1.00   0.00   −0.819   9.00   −24.67       ATOM   5305   HE   ARG   430G   8.490   1.842   36.385   1.00   0.00   0.407   0.00   0.00       ATOM   5306   CZ   ARG   430G   8.577   2.912   34.670   1.00   0.00   0.796   6.95   4.00       ATOM   5307   NH1   ARG   430G   8.674   4.120   34.111   1.00   0.00   −0.746   9.00   −24.67       ATOM   5308   HH1   ARG   430G   8.679   4.213   33.085   1.00   0.00   0.407   0.00   0.00       ATOM   5309   HH1   ARG   430G   8.743   4.958   34.705   1.00   0.00   0.407   0.00   0.00       ATOM   5310   NH2   ARG   430G   8.511   1.814   33.908   1.00   0.00   −0.746   9.00   −24.67       ATOM   5311   HH2   ARG   430G   8.515   1.898   32.881   1.00   0.00   0.407   0.00   0.00       ATOM   5312   HH2   ARG   430G   8.455   0.884   34.348   1.00   0.00   0.407   0.00   0.00       ATOM   5313   C   ARG   430G   11.394   4.970   38.813   1.00   0.00   0.396   9.82   4.00       ATOM   5314   O   ARG   430G   11.573   4.958   40.045   1.00   0.00   −0.396   8.17   −17.40       ATOM   5315   N   VAL   431   11.178   6.082   38.128   1.00   0.00   −0.650   9.00   −17.40       ATOM   5316   HN   VAL   431   11.025   6.037   37.110   1.00   0.00   0.440   0.00   0.00       ATOM   5317   CA   VAL   431   11.155   7.370   38.811   1.00   0.00   0.158   9.40   4.00       ATOM   5318   HA   VAL   431   11.255   7.288   39.893   1.00   0.00   0.053   0.00   0.00       ATOM   5319   CB   VAL   431   12.335   8.254   38.343   1.00   0.00   −0.053   9.40   4.00       ATOM   5320   HB   VAL   431   12.315   8.384   37.261   1.00   0.00   0.053   0.00   0.00       ATOM   5321   CG1   VAL   431   12.267   9.638   38.991   1.00   0.00   −0.159   16.15   4.00       ATOM   5322   HG1   VAL   431   13.106   10.242   38.647   1.00   0.00   0.053   0.00   0.00       ATOM   5323   HG1   VAL   431   11.332   10.124   38.713   1.00   0.00   0.053   0.00   0.00       ATOM   5324   HG1   VAL   431   12.313   9.534   40.075   1.00   0.00   0.053   0.00   0.00       ATOM   5325   CG2   VAL   431   13.661   7.566   38.693   1.00   0.00   −0.159   16.15   4.00       ATOM   5326   HG2   VAL   431   14.492   8.189   38.363   1.00   0.00   0.053   0.00   0.00       ATOM   5327   HG2   VAL   431   13.722   7.420   39.771   1.00   0.00   0.053   0.00   0.00       ATOM   5328   HG2   VAL   431   13.712   6.598   38.193   1.00   0.00   0.053   0.00   0.00       ATOM   5329   C   VAL   431   9.871   8.149   38.587   1.00   0.00   0.396   9.82   4.00       ATOM   5330   O   VAL   431   9.358   8.212   37.454   1.00   0.00   −0.396   8.17   −17.40       ATOM   5331   N   HIS   432S   9.355   8.724   39.673   1.00   0.00   −0.650   9.00   −17.40       ATOM   5332   HN   HIS   432S   9.807   8.561   40.584   1.00   0.00   0.440   0.00   0.00       ATOM   5333   CA   HIS   432S   8.173   9.574   39.616   1.00   0.00   0.158   9.40   4.00       ATOM   5334   HA   HIS   432S   7.799   9.559   38.592   1.00   0.00   0.053   0.00   0.00       ATOM   5335   CB   HIS   432S   7.088   9.086   40.584   1.00   0.00   −0.106   12.77   4.00       ATOM   5336   HB1   HIS   432S   6.213   9.726   40.471   1.00   0.00   0.053   0.00   0.00       ATOM   5337   HB2   HIS   432S   7.479   9.148   41.599   1.00   0.00   0.053   0.00   0.00       ATOM   5338   CG   HIS   432S   6.655   7.677   40.348   1.00   0.00   −0.050   7.26   0.60       ATOM   5339   CD2   HIS   432S   6.893   6.542   41.051   1.00   0.00   −0.177   10.80   0.60       ATOM   5340   HD2   HIS   432S   7.451   6.463   41.984   1.00   0.00   0.127   0.00   0.00       ATOM   5341   ND1   HIS   432S   5.917   7.299   39.248   1.00   0.00   0.207   9.25   −17.40       ATOM   5342   HD1   HIS   432S   5.574   7.934   38.513   1.00   0.00   0.393   0.00   0.00       ATOM   5343   CE1   HIS   432S   5.717   5.993   39.284   1.00   0.00   −0.227   10.80   0.60       ATOM   5344   HE1   HIS   432S   5.165   5.413   38.544   1.00   0.00   0.127   0.00   0.00       ATOM   5345   NE2   HIS   432S   6.298   5.509   40.366   1.00   0.00   0.207   9.25   −17.40       ATOM   5346   HE2   HIS   432S   6.304   4.519   40.650   1.00   0.00   0.393   0.00   0.00       ATOM   5347   C   HIS   432S   8.593   10.994   40.030   1.00   0.00   0.396   9.82   4.00       ATOM   5348   O   HIS   432S   8.753   11.280   41.226   1.00   0.00   −0.396   8.17   −17.40       ATOM   5349   N   LEU   433   8.805   11.873   39.056   1.00   0.00   −0.650   9.00   −17.40       ATOM   5350   HN   LEU   433   8.732   11.569   38.074   1.00   0.00   0.440   0.00   0.00       ATOM   5351   CA   LEU   433   9.139   13.263   39.356   1.00   0.00   0.158   9.40   4.00       ATOM   5352   HA   LEU   433   9.877   13.343   40.154   1.00   0.00   0.053   0.00   0.00       ATOM   5353   CB   LEU   433   9.644   13.996   38.101   1.00   0.00   −0.106   12.77   4.00       ATOM   5354   HB1   LEU   433   8.868   13.909   37.339   1.00   0.00   0.053   0.00   0.00       ATOM   5355   HB2   LEU   433   10.566   13.507   37.788   1.00   0.00   0.053   0.00   0.00       ATOM   5356   CG   LEU   433   9.967   15.495   38.222   1.00   0.00   −0.053   9.40   4.00       ATOM   5357   HG   LEU   433   9.098   16.044   38.584   1.00   0.00   0.053   0.00   0.00       ATOM   5358   CD1   LEU   433   11.116   15.715   39.195   1.00   0.00   −0.159   16.15   4.00       ATOM   5359   HD1   LEU   433   11.331   16.781   39.268   1.00   0.00   0.053   0.00   0.00       ATOM   5360   HD1   LEU   433   10.839   15.332   40.177   1.00   0.00   0.053   0.00   0.00       ATOM   5361   HD1   LEU   433   12.001   15.189   38.837   1.00   0.00   0.053   0.00   0.00       ATOM   5362   CD2   LEU   433   10.344   16.050   36.840   1.00   0.00   −0.159   16.15   4.00       ATOM   5363   HD2   LEU   433   10.573   17.112   36.924   1.00   0.00   0.053   0.00   0.00       ATOM   5364   HD2   LEU   433   11.217   15.519   36.460   1.00   0.00   0.053   0.00   0.00       ATOM   5365   HD2   LEU   433   9.509   15.912   36.152   1.00   0.00   0.053   0.00   0.00       ATOM   5366   C   LEU   433   7.759   13.764   39.756   1.00   0.00   0.396   9.82   4.00       ATOM   5367   O   LEU   433   6.883   13.927   38.898   1.00   0.00   −0.396   8.17   −17.40       ATOM   5368   N   ALA   434   7.558   14.005   41.052   1.00   0.00   −0.650   9.00   −17.40       ATOM   5369   HN   ALA   434   8.336   13.906   41.718   1.00   0.00   0.440   0.00   0.00       ATOM   5370   CA   ALA   434   6.239   14.408   41.530   1.00   0.00   0.158   9.40   4.00       ATOM   5371   HA   ALA   434   5.631   14.650   40.658   1.00   0.00   0.053   0.00   0.00       ATOM   5372   CB   ALA   434   5.569   13.223   42.231   1.00   0.00   −0.159   16.15   4.00       ATOM   5373   HB1   ALA   434   4.583   13.521   42.589   1.00   0.00   0.053   0.00   0.00       ATOM   5374   HB2   ALA   434   5.464   12.396   41.528   1.00   0.00   0.053   0.00   0.00       ATOM   5375   HB3   ALA   434   6.181   12.906   43.075   1.00   0.00   0.053   0.00   0.00       ATOM   5376   C   ALA   434   6.182   15.607   42.447   1.00   0.00   0.396   9.82   4.00       ATOM   5377   O   ALA   434   7.173   15.971   43.089   1.00   0.00   −0.396   8.17   −17.40       ATOM   5378   N   PRO   435   4.999   16.232   42.534   1.00   0.00   −0.422   9.00   −17.40       ATOM   5379   CD   PRO   435   3.769   16.013   41.742   1.00   0.00   0.105   12.77   4.00       ATOM   5380   HD1   PRO   435   3.426   14.981   41.822   1.00   0.00   0.053   0.00   0.00       ATOM   5381   HD2   PRO   435   3.937   16.224   40.686   1.00   0.00   0.053   0.00   0.00       ATOM   5382   CA   PRO   435   4.854   17.399   43.406   1.00   0.00   0.158   9.40   4.00       ATOM   5383   HA   PRO   435   5.824   17.894   43.395   1.00   0.00   0.053   0.00   0.00       ATOM   5384   CB   PRO   435   3.687   18.149   42.774   1.00   0.00   −0.106   12.77   4.00       ATOM   5385   HB1   PRO   435   4.008   18.741   41.917   1.00   0.00   0.053   0.00   0.00       ATOM   5386   HB2   PRO   435   3.218   18.831   43.483   1.00   0.00   0.053   0.00   0.00       ATOM   5387   CG   PRO   435   2.775   17.003   42.379   1.00   0.00   −0.106   12.77   4.00       ATOM   5388   HG1   PRO   435   2.007   17.329   41.677   1.00   0.00   0.053   0.00   0.00       ATOM   5389   HG2   PRO   435   2.267   16.581   43.246   1.00   0.00   0.053   0.00   0.00       ATOM   5390   C   PRO   435   4.483   16.844   44.772   1.00   0.00   0.396   9.82   4.00       ATOM   5391   O   PRO   435   4.271   15.629   44.910   1.00   0.00   −0.396   8.17   −17.40       ATOM   5392   N   PRO   436   4.390   17.718   45.797   1.00   0.00   −0.422   9.00   −17.40       ATOM   5393   CD   PRO   436   4.674   19.162   45.816   1.00   0.00   0.105   12.77   4.00       ATOM   5394   HD1   PRO   436   3.798   19.743   45.525   1.00   0.00   0.053   0.00   0.00       ATOM   5395   HD2   PRO   436   5.479   19.418   45.128   1.00   0.00   0.053   0.00   0.00       ATOM   5396   CA   PRO   436   4.024   17.245   47.139   1.00   0.00   0.158   9.40   4.00       ATOM   5397   HA   PRO   436   4.733   16.461   47.405   1.00   0.00   0.053   0.00   0.00       ATOM   5398   CB   PRO   436   4.098   18.506   47.996   1.00   0.00   −0.106   12.77   4.00       ATOM   5399   HB1   PRO   436   4.459   18.149   48.960   1.00   0.00   0.053   0.00   0.00       ATOM   5400   HB2   PRO   436   3.073   18.876   48.010   1.00   0.00   0.053   0.00   0.00       ATOM   5401   CG   PRO   436   5.060   19.385   47.265   1.00   0.00   −0.106   12.77   4.00       ATOM   5402   HG1   PRO   436   6.091   19.093   47.464   1.00   0.00   0.053   0.00   0.00       ATOM   5403   HG2   PRO   436   4.947   20.427   47.563   1.00   0.00   0.053   0.00   0.00       ATOM   5404   C   PRO   436   2.603   16.714   47.051   1.00   0.00   0.396   9.82   4.00       ATOM   5405   O   PRO   436   1.823   17.140   46.198   1.00   0.00   −0.396   8.17   −17.40       ATOM   5406   N   GLN   437   2.272   15.793   47.945   1.00   0.00   −0.650   9.00   −17.40       ATOM   5407   HN   GLN   437   2.969   15.516   48.650   1.00   0.00   0.440   0.00   0.00       ATOM   5408   CA   GLN   437   0.962   15.156   47.971   1.00   0.00   0.158   9.40   4.00       ATOM   5409   HA   GLN   437   0.821   14.631   47.026   1.00   0.00   0.053   0.00   0.00       ATOM   5410   CB   GLN   437   0.966   14.095   49.076   1.00   0.00   −0.106   12.77   4.00       ATOM   5411   HB1   GLN   437   1.097   14.603   50.031   1.00   0.00   0.053   0.00   0.00       ATOM   5412   HB2   GLN   437   1.792   13.410   48.883   1.00   0.00   0.053   0.00   0.00       ATOM   5413   CG   GLN   437   −0.284   13.267   49.179   1.00   0.00   −0.106   12.77   4.00       ATOM   5414   HG1   GLN   437   −0.773   13.157   48.211   1.00   0.00   0.053   0.00   0.00       ATOM   5415   HG2   GLN   437   −1.008   13.716   49.858   1.00   0.00   0.053   0.00   0.00       ATOM   5416   CD   GLN   437   0.011   11.873   49.694   1.00   0.00   0.396   9.82   4.00       ATOM   5417   OE1   GLN   437   0.901   11.687   50.537   1.00   0.00   −0.396   8.17   −17.40       ATOM   5418   NE2   GLN   437   −0.733   10.884   49.197   1.00   0.00   −0.879   13.25   −17.40       ATOM   5419   HE2   GLN   437   −1.461   11.088   48.497   1.00   0.00   0.440   0.00   0.00       ATOM   5420   HE2   GLN   437   −0.579   9.915   49.512   1.00   0.00   0.440   0.00   0.00       ATOM   5421   C   GLN   437   −0.222   16.113   48.143   1.00   0.00   0.396   9.82   4.00       ATOM   5422   O   GLN   437   −1.382   15.706   48.037   1.00   0.00   −0.396   8.17   −17.40       ATOM   5423   N   THR   438   0.072   17.381   48.394   1.00   0.00   −0.650   9.00   −17.40       ATOM   5424   HN   THR   438   1.059   17.665   48.467   1.00   0.00   0.440   0.00   0.00       ATOM   5425   CA   THR   438   −0.973   18.380   48.568   1.00   0.00   0.158   9.40   4.00       ATOM   5426   HA   THR   438   −1.874   17.959   49.015   1.00   0.00   0.053   0.00   0.00       ATOM   5427   CB   THR   438   −0.513   19.488   49.522   1.00   0.00   0.060   9.40   4.00       ATOM   5428   HB   THR   438   −1.232   20.307   49.528   1.00   0.00   0.053   0.00   0.00       ATOM   5429   OG1   THR   438   0.751   19.992   49.083   1.00   0.00   −0.537   11.04   −17.40       ATOM   5430   HG1   THR   438   1.397   20.044   49.883   1.00   0.00   0.424   0.00   0.00       ATOM   5431   CG2   THR   438   −0.382   18.945   50.948   1.00   0.00   −0.159   16.15   4.00       ATOM   5432   HG2   THR   438   −0.054   19.744   51.613   1.00   0.00   0.053   0.00   0.00       ATOM   5433   HG2   THR   438   −1.347   18.566   51.283   1.00   0.00   0.053   0.00   0.00       ATOM   5434   HG2   THR   438   0.349   18.137   50.964   1.00   0.00   0.053   0.00   0.00       ATOM   5435   C   THR   438   −1.398   19.013   47.235   1.00   0.00   0.396   9.82   4.00       ATOM   5436   O   THR   438   −2.264   19.894   47.205   1.00   0.00   −0.396   8.17   −17.40       ATOM   5437   N   TRP   439   −0.783   18.560   46.143   1.00   0.00   −0.650   9.00   −17.40       ATOM   5438   HN   TRP   439   −0.056   17.837   46.249   1.00   0.00   0.440   0.00   0.00       ATOM   5439   CA   TRP   439   −1.099   19.048   44.797   1.00   0.00   0.158   9.40   4.00       ATOM   5440   HA   TRP   439   −0.653   20.036   44.687   1.00   0.00   0.053   0.00   0.00       ATOM   5441   CB   TRP   439   −0.576   18.072   43.744   1.00   0.00   −0.106   12.77   4.00       ATOM   5442   HB1   TRP   439   −1.122   17.134   43.849   1.00   0.00   0.053   0.00   0.00       ATOM   5443   HB2   TRP   439   0.488   17.920   43.921   1.00   0.00   0.053   0.00   0.00       ATOM   5444   CG   TRP   439   −0.735   18.527   42.324   1.00   0.00   0.000   7.26   0.60       ATOM   5445   CD2   TRP   439   −1.829   18.243   41.440   1.00   0.00   0.000   6.80   0.60       ATOM   5446   CE2   TRP   439   −1.537   18.859   40.199   1.00   0.00   −0.050   6.80   0.60       ATOM   5447   CD1   TRP   439   0.147   19.285   41.605   1.00   0.00   −0.177   10.80   0.60       ATOM   5448   HD1   TRP   439   1.090   19.674   41.988   1.00   0.00   0.127   0.00   0.00       ATOM   5449   NE1   TRP   439   −0.326   19.487   40.328   1.00   0.00   −0.292   9.00   −17.40       ATOM   5450   HE1   TRP   439   0.152   20.022   39.590   1.00   0.00   0.393   0.00   0.00       ATOM   5451   CE3   TRP   439   −3.025   17.527   41.573   1.00   0.00   −0.127   10.80   0.60       ATOM   5452   HE3   TRP   439   −3.280   17.041   42.515   1.00   0.00   0.127   0.00   0.00       ATOM   5453   CZ2   TRP   439   −2.399   18.781   39.095   1.00   0.00   −0.127   10.80   0.60       ATOM   5454   HZ2   TRP   439   −2.151   19.264   38.150   1.00   0.00   0.127   0.00   0.00       ATOM   5455   CZ3   TRP   439   −3.886   17.447   40.472   1.00   0.00   −0.127   10.80   0.60       ATOM   5456   HZ3   TRP   439   −4.819   16.891   40.560   1.00   0.00   0.127   0.00   0.00       ATOM   5457   CH2   TRP   439   −3.564   18.074   39.248   1.00   0.00   −0.127   10.80   0.60       ATOM   5458   HH2   TRP   439   −4.254   17.994   38.408   1.00   0.00   0.127   0.00   0.00       ATOM   5459   C   TRP   439   −2.609   19.114   44.669   1.00   0.00   0.396   9.82   4.00       ATOM   5460   O   TRP   439   −3.312   18.194   45.080   1.00   0.00   −0.396   8.17   −17.40       ATOM   5461   N   ASP   440P   −3.102   20.175   44.054   1.00   0.00   −0.650   9.00   −17.40       ATOM   5462   HN   ASP   440P   −2.461   20.892   43.685   1.00   0.00   0.440   0.00   0.00       ATOM   5463   CA   ASP   440P   −4.530   20.341   43.893   1.00   0.00   0.158   9.40   4.00       ATOM   5464   HA   ASP   440P   −5.044   19.381   43.838   1.00   0.00   0.053   0.00   0.00       ATOM   5465   CB   ASP   440P   −5.091   21.098   45.092   1.00   0.00   −0.336   12.77   4.00       ATOM   5466   HB1   ASP   440P   −4.857   22.162   45.056   1.00   0.00   0.053   0.00   0.00       ATOM   5467   HB2   ASP   440P   −4.696   20.726   46.037   1.00   0.00   0.053   0.00   0.00       ATOM   5468   CG   ASP   440P   −6.599   20.992   45.185   1.00   0.00   0.297   9.82   4.00       ATOM   5469   OD1   ASP   440P   −7.198   21.763   45.967   1.00   0.00   −0.534   8.17   −18.95       ATOM   5470   OD2   ASP   440P   −7.183   20.130   44.483   1.00   0.00   −0.534   8.17   −18.95       ATOM   5471   C   ASP   440P   −4.870   21.107   42.616   1.00   0.00   0.396   9.82   4.00       ATOM   5472   O   ASP   440P   −5.526   22.153   42.671   1.00   0.00   −0.396   8.17   −17.40       ATOM   5473   N   GLY   441   −4.419   20.607   41.471   1.00   0.00   −0.650   9.00   −17.40       ATOM   5474   HN   GLY   441   −3.856   19.744   41.469   1.00   0.00   0.440   0.00   0.00       ATOM   5475   CA   GLY   441   −4.723   21.283   40.221   1.00   0.00   0.105   9.40   4.00       ATOM   5476   HA1   GLY   441   −5.493   22.029   40.413   1.00   0.00   0.053   0.00   0.00       ATOM   5477   HA2   GLY   441   −5.079   20.540   39.507   1.00   0.00   0.053   0.00   0.00       ATOM   5478   C   GLY   441   −3.536   21.994   39.595   1.00   0.00   0.396   9.82   4.00       ATOM   5479   O   GLY   441   −2.619   22.453   40.282   1.00   0.00   −0.396   8.17   −17.40       ATOM   5480   N   TYR   442   −3.565   22.105   38.273   1.00   0.00   −0.650   9.00   −17.40       ATOM   5481   HN   TYR   442   −4.373   21.733   37.753   1.00   0.00   0.440   0.00   0.00       ATOM   5482   CA   TYR   442   −2.482   22.739   37.544   1.00   0.00   0.158   9.40   4.00       ATOM   5483   HA   TYR   442   −1.490   22.488   37.921   1.00   0.00   0.053   0.00   0.00       ATOM   5484   CB   TYR   442   −2.489   22.256   36.094   1.00   0.00   −0.106   12.77   4.00       ATOM   5485   HB1   TYR   442   −1.769   22.779   35.465   1.00   0.00   0.053   0.00   0.00       ATOM   5486   HB2   TYR   442   −3.454   22.384   35.604   1.00   0.00   0.053   0.00   0.00       ATOM   5487   CG   TYR   442   −2.159   20.800   35.957   1.00   0.00   0.000   7.26   0.60       ATOM   5488   CD1   TYR   442   −3.157   19.858   35.705   1.00   0.00   −0.127   10.80   0.60       ATOM   5489   HD1   TYR   442   −4.194   20.181   35.618   1.00   0.00   0.127   0.00   0.00       ATOM   5490   CE1   TYR   442   −2.841   18.505   35.563   1.00   0.00   −0.127   10.80   0.60       ATOM   5491   HE1   TYR   442   −3.626   17.776   35.361   1.00   0.00   0.127   0.00   0.00       ATOM   5492   CD2   TYR   442   −0.838   20.357   36.069   1.00   0.00   −0.127   10.80   0.60       ATOM   5493   HD2   TYR   442   −0.046   21.079   36.269   1.00   0.00   0.127   0.00   0.00       ATOM   5494   CE2   TYR   442   −0.517   19.018   35.930   1.00   0.00   −0.127   10.80   0.60       ATOM   5495   HE2   TYR   442   0.519   18.692   36.016   1.00   0.00   0.127   0.00   0.00       ATOM   5496   CZ   TYR   442   −1.518   18.092   35.680   1.00   0.00   0.026   7.26   0.60       ATOM   5497   OH   TYR   442   −1.207   16.747   35.580   1.00   0.00   −0.451   10.94   −17.40       ATOM   5498   HH   TYR   442   −2.073   16.201   35.467   1.00   0.00   0.424   0.00   0.00       ATOM   5499   C   TYR   442   −2.533   24.261   37.567   1.00   0.00   0.396   9.82   4.00       ATOM   5500   O   TYR   442   −3.583   24.858   37.802   1.00   0.00   −0.396   8.17   −17.40       ATOM   5501   N   ASP   443P   −1.390   24.882   37.302   1.00   0.00   −0.650   9.00   −17.40       ATOM   5502   HN   ASP   443P   −0.547   24.318   37.116   1.00   0.00   0.440   0.00   0.00       ATOM   5503   CA   ASP   443P   −1.289   26.342   37.266   1.00   0.00   0.158   9.40   4.00       ATOM   5504   HA   ASP   443P   −2.283   26.755   37.432   1.00   0.00   0.053   0.00   0.00       ATOM   5505   CB   ASP   443P   −0.337   26.813   38.362   1.00   0.00   −0.336   12.77   4.00       ATOM   5506   HB1   ASP   443P   0.692   26.502   38.184   1.00   0.00   0.053   0.00   0.00       ATOM   5507   HB2   ASP   443P   −0.605   26.426   39.345   1.00   0.00   0.053   0.00   0.00       ATOM   5508   CG   ASP   443P   −0.305   28.316   38.496   1.00   0.00   0.297   9.82   4.00       ATOM   5509   OD1   ASP   443P   −0.836   28.997   37.594   1.00   0.00   −0.534   8.17   −18.95       ATOM   5510   OD2   ASP   443P   0.253   28.816   39.496   1.00   0.00   −0.534   8.17   −18.95       ATOM   5511   C   ASP   443P   −0.757   26.748   35.896   1.00   0.00   0.396   9.82   4.00       ATOM   5512   O   ASP   443P   0.424   26.548   35.601   1.00   0.00   −0.396   8.17   −17.40       ATOM   5513   N   PRO   444   −1.617   27.340   35.052   1.00   0.00   −0.422   9.00   −17.40       ATOM   5514   CD   PRO   444   −2.992   27.767   35.376   1.00   0.00   0.105   12.77   4.00       ATOM   5515   HD1   PRO   444   −3.067   28.107   36.408   1.00   0.00   0.053   0.00   0.00       ATOM   5516   HD2   PRO   444   −3.701   26.949   35.246   1.00   0.00   0.053   0.00   0.00       ATOM   5517   CA   PRO   444   −1.240   27.777   33.702   1.00   0.00   0.158   9.40   4.00       ATOM   5518   HA   PRO   444   −0.908   26.963   33.057   1.00   0.00   0.053   0.00   0.00       ATOM   5519   CB   PRO   444   −2.547   28.347   33.153   1.00   0.00   −0.106   12.77   4.00       ATOM   5520   HB1   PRO   444   −3.140   27.572   32.666   1.00   0.00   0.053   0.00   0.00       ATOM   5521   HB2   PRO   444   −2.357   29.129   32.418   1.00   0.00   0.053   0.00   0.00       ATOM   5522   CG   PRO   444   −3.223   28.884   34.389   1.00   0.00   −0.106   12.77   4.00       ATOM   5523   HG1   PRO   444   −4.282   29.071   34.214   1.00   0.00   0.053   0.00   0.00       ATOM   5524   HG2   PRO   444   −2.774   29.823   34.712   1.00   0.00   0.053   0.00   0.00       ATOM   5525   C   PRO   444   −0.099   28.787   33.685   1.00   0.00   0.396   9.82   4.00       ATOM   5526   O   PRO   444   0.531   29.007   32.648   1.00   0.00   −0.396   8.17   −17.40       ATOM   5527   N   SER   445   0.184   29.385   34.838   1.00   0.00   −0.650   9.00   −17.40       ATOM   5528   HN   SER   445   −0.363   29.147   35.677   1.00   0.00   0.440   0.00   0.00       ATOM   5529   CA   SER   445   1.257   30.373   34.938   1.00   0.00   0.158   9.40   4.00       ATOM   5530   HA   SER   445   1.241   31.064   34.095   1.00   0.00   0.053   0.00   0.00       ATOM   5531   CB   SER   445   1.079   31.276   36.183   1.00   0.00   0.007   12.77   4.00       ATOM   5532   HB1   SER   445   0.117   31.789   36.199   1.00   0.00   0.053   0.00   0.00       ATOM   5533   HB2   SER   445   1.836   32.057   36.250   1.00   0.00   0.053   0.00   0.00       ATOM   5534   OG   SER   445   1.155   30.556   37.398   1.00   0.00   −0.537   11.04   −17.40       ATOM   5535   HG   SER   445   0.679   31.086   38.142   1.00   0.00   0.424   0.00   0.00       ATOM   5536   C   SER   445   2.629   29.706   34.957   1.00   0.00   0.396   9.82   4.00       ATOM   5537   O   SER   445   3.651   30.395   34.871   1.00   0.00   −0.396   8.17   −17.40       ATOM   5538   N   TRP   446   2.652   28.375   35.081   1.00   0.00   −0.650   9.00   −17.40       ATOM   5539   HN   TRP   446   1.764   27.863   35.190   1.00   0.00   0.440   0.00   0.00       ATOM   5540   CA   TRP   446   3.919   27.625   35.065   1.00   0.00   0.158   9.40   4.00       ATOM   5541   HA   TRP   446   4.705   28.165   35.592   1.00   0.00   0.053   0.00   0.00       ATOM   5542   CB   TRP   446   3.758   26.223   35.685   1.00   0.00   −0.106   12.77   4.00       ATOM   5543   HB1   TRP   446   4.536   25.583   35.270   1.00   0.00   0.053   0.00   0.00       ATOM   5544   HB2   TRP   446   2.766   25.854   35.422   1.00   0.00   0.053   0.00   0.00       ATOM   5545   CG   TRP   446   3.877   26.139   37.215   1.00   0.00   0.000   7.26   0.60       ATOM   5546   CD2   TRP   446   4.572   25.126   37.977   1.00   0.00   0.000   6.80   0.60       ATOM   5547   CE2   TRP   446   4.352   25.403   39.347   1.00   0.00   −0.050   6.80   0.60       ATOM   5548   CD1   TRP   446   3.286   26.964   38.138   1.00   0.00   −0.177   10.80   0.60       ATOM   5549   HD1   TRP   446   2.681   27.838   37.896   1.00   0.00   0.127   0.00   0.00       ATOM   5550   NE1   TRP   446   3.568   26.525   39.421   1.00   0.00   −0.292   9.00   −17.40       ATOM   5551   HE1   TRP   446   3.241   26.969   40.290   1.00   0.00   0.393   0.00   0.00       ATOM   5552   CE3   TRP   446   5.354   24.017   37.631   1.00   0.00   −0.127   10.80   0.60       ATOM   5553   HE3   TRP   446   5.543   23.776   36.584   1.00   0.00   0.127   0.00   0.00       ATOM   5554   CZ2   TRP   446   4.889   24.604   40.374   1.00   0.00   −0.127   10.80   0.60       ATOM   5555   HZ2   TRP   446   4.706   24.834   41.423   1.00   0.00   0.127   0.00   0.00       ATOM   5556   CZ3   TRP   446   5.887   23.225   38.648   1.00   0.00   −0.127   10.80   0.60       ATOM   5557   HZ3   TRP   446   6.497   22.359   38.389   1.00   0.00   0.127   0.00   0.00       ATOM   5558   CH2   TRP   446   5.650   23.525   40.004   1.00   0.00   −0.127   10.80   0.60       ATOM   5559   HH2   TRP   446   6.080   22.886   40.775   1.00   0.00   0.127   0.00   0.00       ATOM   5560   C   TRP   446   4.207   27.501   33.578   1.00   0.00   0.396   9.82   4.00       ATOM   5561   O   TRP   446   3.542   26.744   32.881   1.00   0.00   −0.396   8.17   −17.40       ATOM   5562   N   THR   447   5.180   28.267   33.087   1.00   0.00   −0.650   9.00   −17.40       ATOM   5563   HN   THR   447   5.710   28.881   33.721   1.00   0.00   0.440   0.00   0.00       ATOM   5564   CA   THR   447   5.506   28.250   31.668   1.00   0.00   −0.072   9.40   4.00       ATOM   5565   HA   THR   447   4.944   27.476   31.144   1.00   0.00   0.053   0.00   0.00       ATOM   5566   CB   THR   447   5.173   29.608   31.001   1.00   0.00   0.060   9.40   4.00       ATOM   5567   HB   THR   447   5.477   29.586   29.954   1.00   0.00   0.053   0.00   0.00       ATOM   5568   OG1   THR   447   5.874   30.663   31.678   1.00   0.00   −0.537   11.04   −17.40       ATOM   5569   HG1   THR   447   6.755   30.863   31.183   1.00   0.00   0.424   0.00   0.00       ATOM   5570   CG2   THR   447   3.664   29.893   31.083   1.00   0.00   −0.159   16.15   4.00       ATOM   5571   HG2   THR   447   3.448   30.850   30.609   1.00   0.00   0.053   0.00   0.00       ATOM   5572   HG2   THR   447   3.116   29.102   30.569   1.00   0.00   0.053   0.00   0.00       ATOM   5573   HG2   THR   447   3.356   29.927   32.128   1.00   0.00   0.053   0.00   0.00       ATOM   5574   C   THR   447   6.968   27.930   31.406   1.00   0.00   0.297   9.82   4.00       ATOM   5575   O   THR   447   7.719   27.750   32.375   1.00   0.00   −0.534   8.17   −17.40       ATOM   5576   OT2   THR   447   7.336   27.863   30.218   1.00   0.00   −0.534   0.00   0.00       ATOM   2812   MN   MN2   448   5.281   16.167   11.610   1.00   0.00   0.500   0.00   0.00                          
 
     [0581]               TABLE 2                          REMARK Solvation parameters added by “addsol”       REMARK                                                                 ATOM   1   N   GLU   325   5.889   2.827   −27.227   0.00   0.00   −0.247   9.00   −17.40       ATOM   2   HN1   GLU   325   5.803   2.916   −28.250   0.00   0.00   0.280   0.00   0.00       ATOM   3   HN2   GLU   325   6.121   3.745   −26.821   0.00   0.00   0.280   0.00   0.00       ATOM   4   HN3   GLU   325   6.636   2.155   −27.003   0.00   0.00   0.280   0.00   0.00       ATOM   5   CA   GLU   325   4.664   2.368   −26.689   0.00   0.00   0.354   9.40   4.00       ATOM   6   HA   GLU   325   3.856   3.064   −26.913   0.00   0.00   0.053   0.00   0.00       ATOM   7   C   GLU   325   4.925   2.286   −25.234   0.00   0.00   0.396   9.82   4.00       ATOM   8   O   GLU   325   5.847   2.890   −24.693   0.00   0.00   −0.396   8.17   −17.40       ATOM   9   CB   GLU   325   4.255   0.957   −27.143   0.00   0.00   −0.106   12.77   4.00       ATOM   10   HB1   GLU   325   3.368   0.660   −26.583   0.00   0.00   0.053   0.00   0.00       ATOM   11   HB2   GLU   325   5.082   0.277   −26.939   0.00   0.00   0.053   0.00   0.00       ATOM   12   CG   GLU   325   3.923   0.853   −28.631   0.00   0.00   −0.336   12.77   4.00       ATOM   13   HG1   GLU   325   4.763   1.263   −29.192   0.00   0.00   0.053   0.00   0.00       ATOM   14   HG2   GLU   325   3.015   1.427   −28.813   0.00   0.00   0.053   0.00   0.00       ATOM   15   CD   GLU   325   3.713   −0.619   −28.963   0.00   0.00   0.297   9.82   4.00       ATOM   16   OE1   GLU   325   3.260   −1.374   −28.061   0.00   0.00   −0.534   8.17   −18.95       ATOM   17   OE2   GLU   325   4.008   −1.007   −30.125   0.00   0.00   −0.534   8.17   −18.95       ATOM   18   N   ILE   326   4.038   1.575   −24.556   0.00   0.00   −0.650   9.00   −17.40       ATOM   19   HN   ILE   326   3.197   1.255   −25.057   0.00   0.00   0.439   0.00   0.00       ATOM   20   CA   ILE   326   4.164   1.223   −23.189   0.00   0.00   0.158   9.40   4.00       ATOM   21   HA   ILE   326   5.187   0.942   −22.938   0.00   0.00   0.053   0.00   0.00       ATOM   22   C   ILE   326   3.228   0.096   −23.112   0.00   0.00   0.396   9.82   4.00       ATOM   23   O   ILE   326   2.183   0.110   −23.756   0.00   0.00   −0.396   8.17   −17.40       ATOM   24   CB   ILE   326   3.636   2.222   −22.208   0.00   0.00   −0.053   9.40   4.00       ATOM   25   HB   ILE   326   3.492   1.749   −21.237   0.00   0.00   0.053   0.00   0.00       ATOM   26   CG1   ILE   326   2.197   2.583   −22.610   0.00   0.00   −0.106   12.77   4.00       ATOM   27   HG11   ILE   326   1.715   1.683   −22.992   0.00   0.00   0.053   0.00   0.00       ATOM   28   HG12   ILE   326   2.243   3.353   −23.380   0.00   0.00   0.053   0.00   0.00       ATOM   29   CG2   ILE   326   4.628   3.381   −22.057   0.00   0.00   −0.159   16.15   4.00       ATOM   30   HG21   ILE   326   4.237   4.104   −21.341   0.00   0.00   0.053   0.00   0.00       ATOM   31   HG22   ILE   326   5.584   2.998   −21.700   0.00   0.00   0.053   0.00   0.00       ATOM   32   HG23   ILE   326   4.770   3.867   −23.022   0.00   0.00   0.053   0.00   0.00       ATOM   33   CD1   ILE   326   1.331   3.119   −21.480   0.00   0.00   −0.159   16.15   4.00       ATOM   34   HD11   ILE   326   0.335   3.345   −21.861   0.00   0.00   0.053   0.00   0.00       ATOM   35   HD12   ILE   326   1.257   2.370   −20.692   0.00   0.00   0.053   0.00   0.00       ATOM   36   HD13   ILE   326   1.780   4.027   −21.077   0.00   0.00   0.053   0.00   0.00       ATOM   37   N   MET   327   3.548   −0.944   −22.358   0.00   0.00   −0.650   9.00   −17.40       ATOM   38   HN   MET   327   4.434   −1.035   −21.841   0.00   0.00   0.439   0.00   0.00       ATOM   39   CA   MET   327   2.518   −1.916   −22.353   0.00   0.00   0.158   9.40   4.00       ATOM   40   HA   MET   327   1.755   −1.687   −23.097   0.00   0.00   0.053   0.00   0.00       ATOM   41   C   MET   327   1.991   −1.822   −20.960   0.00   0.00   0.396   9.82   4.00       ATOM   42   O   MET   327   2.750   −1.601   −20.017   0.00   0.00   −0.396   8.17   −17.40       ATOM   43   CB   MET   327   3.047   −3.329   −22.608   0.00   0.00   −0.106   12.77   4.00       ATOM   44   HB1   MET   327   3.130   −3.826   −21.642   0.00   0.00   0.053   0.00   0.00       ATOM   45   HB2   MET   327   4.020   −3.232   −23.090   0.00   0.00   0.053   0.00   0.00       ATOM   46   CG   MET   327   2.213   −4.249   −23.498   0.00   0.00   −0.041   12.77   4.00       ATOM   47   HG1   MET   327   1.143   −4.083   −23.372   0.00   0.00   0.053   0.00   0.00       ATOM   48   HG2   MET   327   2.393   −5.302   −23.284   0.00   0.00   0.053   0.00   0.00       ATOM   49   SD   MET   327   2.574   −4.007   −25.264   0.00   0.00   −0.130   16.39   −6.40       ATOM   50   CE   MET   327   1.965   −5.631   −25.803   0.00   0.00   −0.094   16.15   4.00       ATOM   51   HE1   MET   327   2.084   −5.724   −26.883   0.00   0.00   0.053   0.00   0.00       ATOM   52   HE2   MET   327   2.535   −6.416   −25.306   0.00   0.00   0.053   0.00   0.00       ATOM   53   HE3   MET   327   0.911   −5.729   −25.544   0.00   0.00   0.053   0.00   0.00       ATOM   54   N   LYS   328   0.661   −1.911   −20.804   0.00   0.00   −0.650   9.00   −17.40       ATOM   55   HN   LYS   328   0.059   −2.026   −21.632   0.00   0.00   0.439   0.00   0.00       ATOM   56   CA   LYS   328   0.068   −1.848   −19.505   0.00   0.00   0.158   9.40   4.00       ATOM   57   HA   LYS   328   0.740   −1.223   −18.917   0.00   0.00   0.053   0.00   0.00       ATOM   58   C   LYS   328   0.009   −3.259   −19.038   0.00   0.00   0.396   9.82   4.00       ATOM   59   O   LYS   328   −0.599   −4.113   −19.684   0.00   0.00   −0.396   8.17   −17.40       ATOM   60   CB   LYS   328   −1.375   −1.325   −19.551   0.00   0.00   −0.106   12.77   4.00       ATOM   61   HB1   LYS   328   −1.955   −1.989   −20.191   0.00   0.00   0.053   0.00   0.00       ATOM   62   HB2   LYS   328   −1.356   −0.314   −19.958   0.00   0.00   0.053   0.00   0.00       ATOM   63   CG   LYS   328   −2.086   −1.259   −18.199   0.00   0.00   −0.106   12.77   4.00       ATOM   64   HG1   LYS   328   −1.521   −0.685   −17.464   0.00   0.00   0.053   0.00   0.00       ATOM   65   HG2   LYS   328   −2.244   −2.248   −17.768   0.00   0.00   0.053   0.00   0.00       ATOM   66   CD   LYS   328   −3.465   −0.601   −18.302   0.00   0.00   −0.106   12.77   4.00       ATOM   67   HD1   LYS   328   −3.981   −1.021   −19.165   0.00   0.00   0.053   0.00   0.00       ATOM   68   HD2   LYS   328   −3.324   0.473   −18.425   0.00   0.00   0.053   0.00   0.00       ATOM   69   CE   LYS   328   −4.356   −0.816   −17.077   0.00   0.00   0.099   12.77   4.00       ATOM   70   HE1   LYS   328   −3.858   −1.464   −16.356   0.00   0.00   0.053   0.00   0.00       ATOM   71   HE2   LYS   328   −5.297   −1.280   −17.371   0.00   0.00   0.053   0.00   0.00       ATOM   72   NZ   LYS   328   −4.651   0.478   −16.424   0.00   0.00   −0.045   13.25   −39.20       ATOM   73   HZ1   LYS   328   −5.251   0.319   −15.602   0.00   0.00   0.280   0.00   0.00       ATOM   74   HZ2   LYS   328   −3.770   0.921   −16.126   0.00   0.00   0.280   0.00   0.00       ATOM   75   HZ3   LYS   328   −5.137   1.096   −17.089   0.00   0.00   0.280   0.00   0.00       ATOM   76   N   LYS   329   0.672   −3.552   −17.908   0.00   0.00   −0.650   9.00   −17.40       ATOM   77   HN   LYS   329   1.198   −2.826   −17.401   0.00   0.00   0.439   0.00   0.00       ATOM   78   CA   LYS   329   0.629   −4.896   −17.427   0.00   0.00   0.158   9.40   4.00       ATOM   79   HA   LYS   329   0.361   −5.514   −18.284   0.00   0.00   0.053   0.00   0.00       ATOM   80   C   LYS   329   −0.409   −4.917   −16.355   0.00   0.00   0.396   9.82   4.00       ATOM   81   O   LYS   329   −0.296   −4.213   −15.354   0.00   0.00   −0.396   8.17   −17.40       ATOM   82   CB   LYS   329   1.963   −5.362   −16.824   0.00   0.00   −0.106   12.77   4.00       ATOM   83   HB1   LYS   329   1.907   −6.378   −16.434   0.00   0.00   0.053   0.00   0.00       ATOM   84   HB2   LYS   329   2.286   −4.730   −15.997   0.00   0.00   0.053   0.00   0.00       ATOM   85   CG   LYS   329   3.100   −5.351   −17.851   0.00   0.00   −0.106   12.77   4.00       ATOM   86   HG1   LYS   329   3.128   −4.366   −18.317   0.00   0.00   0.053   0.00   0.00       ATOM   87   HG2   LYS   329   2.896   −6.123   −18.593   0.00   0.00   0.053   0.00   0.00       ATOM   88   CD   LYS   329   4.486   −5.625   −17.273   0.00   0.00   −0.106   12.77   4.00       ATOM   89   HD1   LYS   329   5.029   −6.265   −17.969   0.00   0.00   0.053   0.00   0.00       ATOM   90   HD2   LYS   329   4.365   −6.123   −16.311   0.00   0.00   0.053   0.00   0.00       ATOM   91   CE   LYS   329   5.323   −4.366   −17.046   0.00   0.00   0.099   12.77   4.00       ATOM   92   HE1   LYS   329   5.269   −3.719   −17.922   0.00   0.00   0.053   0.00   0.00       ATOM   93   HE2   LYS   329   6.364   −4.637   −16.870   0.00   0.00   0.053   0.00   0.00       ATOM   94   NZ   LYS   329   4.815   −3.625   −15.871   0.00   0.00   −0.045   13.25   −39.20       ATOM   95   HZ1   LYS   329   5.384   −2.779   −15.726   0.00   0.00   0.280   0.00   0.00       ATOM   96   HZ2   LYS   329   3.834   −3.355   −16.033   0.00   0.00   0.280   0.00   0.00       ATOM   97   HZ3   LYS   329   4.872   −4.225   −15.035   0.00   0.00   0.280   0.00   0.00       ATOM   98   N   VAL   330   −1.468   −5.726   −16.549   0.00   0.00   −0.650   9.00   −17.40       ATOM   99   HN   VAL   330   −1.528   −6.305   −17.398   0.00   0.00   0.439   0.00   0.00       ATOM   100   CA   VAL   330   −2.511   −5.777   −15.569   0.00   0.00   0.158   9.40   4.00       ATOM   101   HA   VAL   330   −2.417   −4.885   −14.949   0.00   0.00   0.053   0.00   0.00       ATOM   102   C   VAL   330   −2.310   −7.022   −14.772   0.00   0.00   0.396   9.82   4.00       ATOM   103   O   VAL   330   −2.198   −8.117   −15.321   0.00   0.00   −0.396   8.17   −17.40       ATOM   104   CB   VAL   330   −3.891   −5.844   −16.166   0.00   0.00   −0.053   9.40   4.00       ATOM   105   HB   VAL   330   −3.944   −6.698   −16.841   0.00   0.00   0.053   0.00   0.00       ATOM   106   CG1   VAL   330   −4.919   −6.005   −15.032   0.00   0.00   −0.159   16.15   4.00       ATOM   107   HG11   VAL   330   −5.922   −6.055   −15.455   0.00   0.00   0.053   0.00   0.00       ATOM   108   HG12   VAL   330   −4.712   −6.922   −14.481   0.00   0.00   0.053   0.00   0.00       ATOM   109   HG13   VAL   330   −4.852   −5.152   −14.356   0.00   0.00   0.053   0.00   0.00       ATOM   110   CG2   VAL   330   −4.117   −4.588   −17.024   0.00   0.00   −0.159   16.15   4.00       ATOM   111   HG21   VAL   330   −5.114   −4.622   −17.464   0.00   0.00   0.053   0.00   0.00       ATOM   112   HG22   VAL   330   −4.026   −3.699   −16.399   0.00   0.00   0.053   0.00   0.00       ATOM   113   HG23   VAL   330   −3.371   −4.551   −17.818   0.00   0.00   0.053   0.00   0.00       ATOM   114   N   VAL   331   −2.242   −6.874   −13.436   0.00   0.00   −0.650   9.00   −17.40       ATOM   115   HN   VAL   331   −2.311   −5.934   −13.021   0.00   0.00   0.439   0.00   0.00       ATOM   116   CA   VAL   331   −2.074   −8.013   −12.589   0.00   0.00   0.158   9.40   4.00       ATOM   117   HA   VAL   331   −1.580   −8.769   −13.199   0.00   0.00   0.053   0.00   0.00       ATOM   118   C   VAL   331   −3.446   −8.416   −12.169   0.00   0.00   0.396   9.82   4.00       ATOM   119   O   VAL   331   −4.267   −7.577   −11.798   0.00   0.00   −0.396   8.17   −17.40       ATOM   120   CB   VAL   331   −1.278   −7.731   −11.349   0.00   0.00   −0.053   9.40   4.00       ATOM   121   HB   VAL   331   −1.751   −6.909   −10.812   0.00   0.00   0.053   0.00   0.00       ATOM   122   CG1   VAL   331   −1.261   −8.999   −10.479   0.00   0.00   −0.159   16.15   4.00       ATOM   123   HG11   VAL   331   −0.686   −8.811   −9.573   0.00   0.00   0.053   0.00   0.00       ATOM   124   HG12   VAL   331   −2.282   −9.270   −10.211   0.00   0.00   0.053   0.00   0.00       ATOM   125   HG13   VAL   331   −0.803   −9.816   −11.036   0.00   0.00   0.053   0.00   0.00       ATOM   126   CG2   VAL   331   0.122   −7.250   −11.768   0.00   0.00   −0.159   16.15   4.00       ATOM   127   HG21   VAL   331   0.716   −7.040   −10.878   0.00   0.00   0.053   0.00   0.00       ATOM   128   HG22   VAL   331   0.612   −8.026   −12.357   0.00   0.00   0.053   0.00   0.00       ATOM   129   HG23   VAL   331   0.031   −6.343   −12.366   0.00   0.00   0.053   0.00   0.00       ATOM   130   N   GLY   332   −3.739   −9.727   −12.240   0.00   0.00   −0.650   9.00   −17.40       ATOM   131   HN   GLY   332   −3.024   −10.407   −12.534   0.00   0.00   0.439   0.00   0.00       ATOM   132   CA   GLY   332   −5.059   −10.163   −11.901   0.00   0.00   0.105   9.40   4.00       ATOM   133   HA1   GLY   332   −5.574   −10.451   −12.817   0.00   0.00   0.053   0.00   0.00       ATOM   134   HA2   GLY   332   −5.581   −9.339   −11.414   0.00   0.00   0.053   0.00   0.00       ATOM   135   C   GLY   332   −4.950   −11.326   −10.979   0.00   0.00   0.396   9.82   4.00       ATOM   136   O   GLY   332   −3.976   −12.080   −11.005   0.00   0.00   −0.396   8.17   −17.40       ATOM   137   N   ASN   333   −5.985   −11.495   −10.136   0.00   0.00   −0.650   9.00   −17.40       ATOM   138   HN   ASN   333   −6.781   −10.842   −10.180   0.00   0.00   0.439   0.00   0.00       ATOM   139   CA   ASN   333   −6.008   −12.557   −9.181   0.00   0.00   0.158   9.40   4.00       ATOM   140   HA   ASN   333   −5.416   −13.372   −9.597   0.00   0.00   0.053   0.00   0.00       ATOM   141   C   ASN   333   −7.441   −12.948   −8.996   0.00   0.00   0.396   9.82   4.00       ATOM   142   O   ASN   333   −7.893   −13.943   −9.558   0.00   0.00   −0.396   8.17   −17.40       ATOM   143   CB   ASN   333   −5.475   −12.126   −7.804   0.00   0.00   −0.106   12.77   4.00       ATOM   144   HB1   ASN   333   −6.218   −11.476   −7.341   0.00   0.00   0.053   0.00   0.00       ATOM   145   HB2   ASN   333   −4.536   −11.594   −7.955   0.00   0.00   0.053   0.00   0.00       ATOM   146   CG   ASN   333   −5.257   −13.378   −6.968   0.00   0.00   0.396   9.82   4.00       ATOM   147   OD1   ASN   333   −5.849   −14.424   −7.227   0.00   0.00   −0.396   8.17   −17.40       ATOM   148   ND2   ASN   333   −4.380   −13.272   −5.935   0.00   0.00   −0.879   13.25   −17.40       ATOM   149   HD21   ASN   333   −3.905   −12.376   −5.753   0.00   0.00   0.439   0.00   0.00       ATOM   150   HD22   ASN   333   −4.190   −14.087   −5.335   0.00   0.00   0.439   0.00   0.00       ATOM   151   N   ARG   334   −8.201   −12.153   −8.213   0.00   0.00   −0.650   9.00   −17.40       ATOM   152   HN   ARG   334   −7.794   −11.295   −7.814   0.00   0.00   0.439   0.00   0.00       ATOM   153   CA   ARG   334   −9.567   −12.486   −7.928   0.00   0.00   0.158   9.40   4.00       ATOM   154   HA   ARG   334   −9.632   −13.566   −7.794   0.00   0.00   0.053   0.00   0.00       ATOM   155   C   ARG   334   −10.403   −12.045   −9.082   0.00   0.00   0.396   9.82   4.00       ATOM   156   O   ARG   334   −10.533   −10.852   −9.351   0.00   0.00   −0.396   8.17   −17.40       ATOM   157   CB   ARG   334   −10.110   −11.768   −6.685   0.00   0.00   −0.106   12.77   4.00       ATOM   158   HB1   ARG   334   −11.116   −12.084   −6.409   0.00   0.00   0.053   0.00   0.00       ATOM   159   HB2   ARG   334   −10.169   −10.686   −6.803   0.00   0.00   0.053   0.00   0.00       ATOM   160   CG   ARG   334   −9.258   −11.993   −5.435   0.00   0.00   −0.106   12.77   4.00       ATOM   161   HG1   ARG   334   −8.220   −11.685   −5.560   0.00   0.00   0.053   0.00   0.00       ATOM   162   HG2   ARG   334   −9.215   −13.037   −5.125   0.00   0.00   0.053   0.00   0.00       ATOM   163   CD   ARG   334   −9.764   −11.227   −4.212   0.00   0.00   0.374   12.77   4.00       ATOM   164   HD1   ARG   334   −9.005   −11.318   −3.435   0.00   0.00   0.053   0.00   0.00       ATOM   165   HD2   ARG   334   −10.705   −11.686   −3.908   0.00   0.00   0.053   0.00   0.00       ATOM   166   NE   ARG   334   −9.956   −9.807   −4.626   0.00   0.00   −0.819   9.00   −24.67       ATOM   167   HE   ARG   334   −10.900   −9.470   −4.862   0.00   0.00   0.407   0.00   0.00       ATOM   168   CZ   ARG   334   −8.896   −8.948   −4.696   0.00   0.00   0.796   6.95   4.00       ATOM   169   NH1   ARG   334   −7.633   −9.391   −4.426   0.00   0.00   −0.746   9.00   −24.67       ATOM   170   HH11   ARG   334   −6.836   −8.740   −4.480   0.00   0.00   0.407   0.00   0.00       ATOM   171   HH12   ARG   334   −7.477   −10.376   −4.168   0.00   0.00   0.407   0.00   0.00       ATOM   172   NH2   ARG   334   −9.102   −7.645   −5.049   0.00   0.00   −0.746   9.00   −24.67       ATOM   173   HH21   ARG   334   −8.306   −6.994   −5.103   0.00   0.00   0.407   0.00   0.00       ATOM   174   HH22   ARG   334   −10.054   −7.313   −5.261   0.00   0.00   0.407   0.00   0.00       ATOM   175   N   SER   335   −10.989   −13.015   −9.805   0.00   0.00   −0.650   9.00   −17.40       ATOM   176   HN   SER   335   −10.837   −14.004   −9.561   0.00   0.00   0.439   0.00   0.00       ATOM   177   CA   SER   335   −11.824   −12.671   −10.913   0.00   0.00   0.158   9.40   4.00       ATOM   178   HA   SER   335   −11.235   −12.037   −11.576   0.00   0.00   0.053   0.00   0.00       ATOM   179   C   SER   335   −13.001   −11.949   −10.368   0.00   0.00   0.396   9.32   4.00       ATOM   180   O   SER   335   −13.358   −10.879   −10.859   0.00   0.00   −0.396   8.17   −17.40       ATOM   181   CB   SER   335   −12.348   −13.901   −11.672   0.00   0.00   0.007   12.77   4.00       ATOM   182   HB1   SER   335   −12.935   −14.532   −11.005   0.00   0.00   0.053   0.00   0.00       ATOM   183   HB2   SER   335   −11.515   −14.484   −12.064   0.00   0.00   0.053   0.00   0.00       ATOM   184   OG   SER   335   −13.170   −13.494   −12.756   0.00   0.00   −0.537   11.04   −17.40       ATOM   185   HG   SER   335   −13.091   −12.475   −12.884   0.00   0.00   0.424   0.00   0.00       ATOM   186   N   GLY   336   −13.600   −12.511   −9.297   0.00   0.00   −0.650   9.00   −17.40       ATOM   187   HN   GLY   336   −13.203   −13.366   −8.882   0.00   0.00   0.439   0.00   0.00       ATOM   188   CA   GLY   336   −14.779   −11.932   −8.732   0.00   0.00   0.105   9.40   4.00       ATOM   189   HA1   GLY   336   −14.470   −10.957   −8.356   0.00   0.00   0.053   0.00   0.00       ATOM   190   HA2   GLY   336   −15.088   −12.619   −7.944   0.00   0.00   0.053   0.00   0.00       ATOM   191   C   GLY   336   −15.752   −11.848   −9.853   0.00   0.00   0.396   9.82   4.00       ATOM   192   O   GLY   336   −16.373   −12.840   −10.236   0.00   0.00   −0.396   8.17   −17.40       ATOM   193   N   CYS   337   −15.913   −10.631   −10.396   0.00   0.00   −0.650   9.00   −17.40       ATOM   194   HN   CYS   337   −15.427   −9.827   −9.974   0.00   0.00   0.439   0.00   0.00       ATOM   195   CA   CYS   337   −16.737   −10.418   −11.540   0.00   0.00   0.158   9.40   4.00       ATOM   196   HA   CYS   337   −16.389   −11.120   −12.297   0.00   0.00   0.053   0.00   0.00       ATOM   197   C   CYS   337   −16.530   −8.990   −11.939   0.00   0.00   0.396   9.82   4.00       ATOM   198   O   CYS   337   −15.627   −8.716   −12.729   0.00   0.00   −0.396   8.17   −17.40       ATOM   199   CB   CYS   337   −18.236   −10.745   −11.345   0.00   0.00   −0.041   12.77   4.00       ATOM   200   HB1   CYS   337   −18.690   −10.145   −10.556   0.00   0.00   0.053   0.00   0.00       ATOM   201   HB2   CYS   337   −18.398   −11.788   −11.074   0.00   0.00   0.053   0.00   0.00       ATOM   202   SG   CYS   337   −19.208   −10.442   −12.853   0.00   0.00   −0.255   19.93   −6.40       ATOM   203   HG   CYS   337   −19.237   −9.127   −13.110   0.00   0.00   0.190   0.00   0.00       ATOM   204   N   PRO   338   −17.314   −8.066   −11.440   0.00   0.00   −0.422   9.00   −17.40       ATOM   205   CA   PRO   338   −17.193   −6.706   −11.888   0.00   0.00   0.158   9.40   4.00       ATOM   206   HA   PRO   338   −17.424   −6.630   −12.950   0.00   0.00   0.053   0.00   0.00       ATOM   207   CD   PRO   338   −17.724   −8.098   −10.038   0.00   0.00   0.105   12.77   4.00       ATOM   208   HD1   PRO   338   −16.889   −8.538   −9.492   0.00   0.00   0.053   0.00   0.00       ATOM   209   HD2   PRO   338   −18.622   −8.714   −10.003   0.00   0.00   0.053   0.00   0.00       ATOM   210   C   PRO   338   −15.802   −6.203   −11.673   0.00   0.00   0.396   9.82   4.00       ATOM   211   O   PRO   338   −15.308   −5.431   −12.492   0.00   0.00   −0.396   8.17   −17.40       ATOM   212   CB   PRO   338   −18.133   −5.912   −10.991   0.00   0.00   −0.106   12.77   4.00       ATOM   213   HB1   PRO   338   −19.156   −5.940   −11.366   0.00   0.00   0.053   0.00   0.00       ATOM   214   HB2   PRO   338   −17.833   −4.866   −10.930   0.00   0.00   0.053   0.00   0.00       ATOM   215   CG   PRO   338   −17.989   −6.637   −9.643   0.00   0.00   −0.106   12.77   4.00       ATOM   216   HG1   PRO   338   −18.899   −6.540   −9.050   0.00   0.00   0.053   0.00   0.00       ATOM   217   HG2   PRO   338   −17.164   −6.222   −9.064   0.00   0.00   0.053   0.00   0.00       ATOM   218   N   THR   339   −15.145   −6.630   −10.580   0.00   0.00   −0.650   9.00   −17.40       ATOM   219   HN   THR   339   −15.539   −7.380   −9.994   0.00   0.00   0.439   0.00   0.00       ATOM   220   CA   THR   339   −13.892   −6.029   −10.243   0.00   0.00   0.158   9.40   4.00       ATOM   221   HA   THR   339   −13.989   −4.959   −10.059   0.00   0.00   0.053   0.00   0.00       ATOM   222   C   THR   339   −12.881   −6.191   −11.334   0.00   0.00   0.396   9.82   4.00       ATOM   223   O   THR   339   −12.377   −5.197   −11.853   0.00   0.00   −0.396   8.17   −17.40       ATOM   224   CB   THR   339   −13.334   −6.570   −8.956   0.00   0.00   0.060   9.40   4.00       ATOM   225   HB   THR   339   −14.012   −6.335   −8.136   0.00   0.00   0.053   0.00   0.00       ATOM   226   OG1   THR   339   −12.095   −5.945   −8.652   0.00   0.00   −0.537   11.04   −17.40       ATOM   227   HG1   THR   339   −11.368   −6.293   −9.293   0.00   0.00   0.424   0.00   0.00       ATOM   228   CG2   THR   339   −13.175   −8.096   −9.064   0.00   0.00   −0.159   16.15   4.00       ATOM   229   HG21   THR   339   −12.770   −8.487   −8.130   0.00   0.00   0.053   0.00   0.00       ATOM   230   HG22   THR   339   −14.147   −8.550   −9.257   0.00   0.00   0.053   0.00   0.00       ATOM   231   HG23   THR   339   −12.495   −8.334   −9.882   0.00   0.00   0.053   0.00   0.00       ATOM   232   N   VAL   340   −12.555   −7.430   −11.737   0.00   0.00   −0.650   9.00   −17.40       ATOM   233   HN   VAL   340   −12.998   −8.260   −11.318   0.00   0.00   0.439   0.00   0.00       ATOM   234   CA   VAL   340   −11.570   −7.559   −12.770   0.00   0.00   0.158   9.40   4.00       ATOM   235   HA   VAL   340   −10.686   −7.001   −12.462   0.00   0.00   0.053   0.00   0.00       ATOM   236   C   VAL   340   −12.145   −6.997   −14.025   0.00   0.00   0.396   9.82   4.00       ATOM   237   O   VAL   340   −11.651   −6.018   −14.582   0.00   0.00   −0.396   8.17   −17.40       ATOM   238   CB   VAL   340   −11.288   −9.002   −13.089   0.00   0.00   −0.053   9.40   4.00       ATOM   239   HB   VAL   340   −12.220   −9.507   −13.342   0.00   0.00   0.053   0.00   0.00       ATOM   240   CG1   VAL   340   −10.323   −9.083   −14.279   0.00   0.00   −0.159   16.15   4.00       ATOM   241   HG11   VAL   340   −10.118   −10.128   −14.511   0.00   0.00   0.053   0.00   0.00       ATOM   242   HG12   VAL   340   −10.774   −8.601   −15.146   0.00   0.00   0.053   0.00   0.00       ATOM   243   HG13   VAL   340   −9.391   −8.578   −14.026   0.00   0.00   0.053   0.00   0.00       ATOM   244   CG2   VAL   340   −10.783   −9.715   −11.832   0.00   0.00   −0.159   16.15   4.00       ATOM   245   HG21   VAL   340   −10.579   −10.760   −12.064   0.00   0.00   0.053   0.00   0.00       ATOM   246   HG22   VAL   340   −9.868   −9.235   −11.484   0.00   0.00   0.053   0.00   0.00       ATOM   247   HG23   VAL   340   −11.542   −9.658   −11.052   0.00   0.00   0.053   0.00   0.00       ATOM   248   N   GLY   341   −13.265   −7.598   −14.463   0.00   0.00   −0.650   9.00   −17.40       ATOM   249   HN   GLY   341   −13.745   −8.291   −13.871   0.00   0.00   0.439   0.00   0.00       ATOM   250   CA   GLY   341   −13.787   −7.273   −15.752   0.00   0.00   0.105   9.40   4.00       ATOM   251   HA1   GLY   341   −14.618   −7.907   −16.062   0.00   0.00   0.053   0.00   0.00       ATOM   252   HA2   GLY   341   −13.056   −7.358   −16.556   0.00   0.00   0.053   0.00   0.00       ATOM   253   C   GLY   341   −14.308   −5.883   −15.855   0.00   0.00   0.396   9.82   4.00       ATOM   254   O   GLY   341   −13.731   −5.065   −16.570   0.00   0.00   −0.396   8.17   −17.40       ATOM   255   N   ASP   342   −15.382   −5.553   −15.109   0.00   0.00   −0.650   9.00   −17.40       ATOM   256   HN   ASP   342   −15.758   −6.179   −14.383   0.00   0.00   0.439   0.00   0.00       ATOM   257   CA   ASP   342   −15.966   −4.278   −15.390   0.00   0.00   0.158   9.40   4.00       ATOM   258   HA   ASP   342   −15.892   −4.075   −16.458   0.00   0.00   0.053   0.00   0.00       ATOM   259   C   ASP   342   −15.243   −3.230   −14.633   0.00   0.00   0.396   9.82   4.00       ATOM   260   O   ASP   342   −15.832   −2.286   −14.108   0.00   0.00   −0.396   8.17   −17.40       ATOM   261   CB   ASP   342   −17.499   −4.187   −15.169   0.00   0.00   −0.336   12.77   4.00       ATOM   262   HB1   ASP   342   −17.978   −4.952   −15.780   0.00   0.00   0.053   0.00   0.00       ATOM   263   HB2   ASP   342   −17.829   −3.192   −15.469   0.00   0.00   0.053   0.00   0.00       ATOM   264   CG   ASP   342   −17.941   −4.404   −13.729   0.00   0.00   0.297   9.82   4.00       ATOM   265   OD1   ASP   342   −17.289   −3.882   −12.788   0.00   0.00   −0.534   8.17   −18.95       ATOM   266   OD2   ASP   342   −18.974   −5.106   −13.562   0.00   0.00   −0.534   8.17   −18.95       ATOM   267   N   ARG   343   −13.911   −3.375   −14.583   0.00   0.00   −0.650   9.00   −17.40       ATOM   268   HN   ARG   343   −13.465   −4.208   −14.992   0.00   0.00   0.439   0.00   0.00       ATOM   269   CA   ARG   343   −13.119   −2.373   −13.963   0.00   0.00   0.158   9.40   4.00       ATOM   270   HA   ARG   343   −13.772   −1.888   −13.237   0.00   0.00   0.053   0.00   0.00       ATOM   271   C   ARG   343   −12.690   −1.459   −15.063   0.00   0.00   0.396   9.82   4.00       ATOM   272   O   ARG   343   −12.634   −0.246   −14.879   0.00   0.00   −0.396   8.17   −17.40       ATOM   273   CB   ARG   343   −11.844   −2.932   −13.305   0.00   0.00   −0.106   12.77   4.00       ATOM   274   HB1   ARG   343   −11.084   −3.239   −14.024   0.00   0.00   0.053   0.00   0.00       ATOM   275   HB2   ARG   343   −12.025   −3.811   −12.687   0.00   0.00   0.053   0.00   0.00       ATOM   276   CG   ARG   343   −11.145   −1.930   −12.384   0.00   0.00   −0.106   12.77   4.00       ATOM   277   HG1   ARG   343   −11.110   −0.967   −12.893   0.00   0.00   0.053   0.00   0.00       ATOM   278   HG2   ARG   343   −10.138   −2.297   −12.183   0.00   0.00   0.053   0.00   0.00       ATOM   279   CD   ARG   343   −11.836   −1.714   −11.032   0.00   0.00   0.374   12.77   4.00       ATOM   280   HD1   ARG   343   −11.189   −1.108   −10.398   0.00   0.00   0.053   0.00   0.00       ATOM   281   HD2   ARG   343   −12.013   −2.684   −10.567   0.00   0.00   0.053   0.00   0.00       ATOM   282   NE   ARG   343   −13.133   −1.011   −11.259   0.00   0.00   −0.819   9.00   −24.67       ATOM   283   HE   ARG   343   −13.146   0.015   −11.347   0.00   0.00   0.407   0.00   0.00       ATOM   284   CZ   ARG   343   −14.302   −1.711   −11.351   0.00   0.00   0.796   6.95   4.00       ATOM   285   NH1   ARG   343   −14.297   −3.070   −11.230   0.00   0.00   −0.746   9.00   −24.67       ATOM   286   HH11   ARG   343   −15.180   −3.596   −11.300   0.00   0.00   0.407   0.00   0.00       ATOM   287   HH12   ARG   343   −13.411   −3.569   −11.069   0.00   0.00   0.407   0.00   0.00       ATOM   288   NH2   ARG   343   −15.476   −1.049   −11.567   0.00   0.00   −0.746   9.00   −24.67       ATOM   289   HH21   ARG   343   −16.359   −1.575   −11.637   0.00   0.00   0.407   0.00   0.00       ATOM   290   HH22   ARG   343   −15.479   −0.023   −11.660   0.00   0.00   0.407   0.00   0.00       ATOM   291   N   ILE   344   −12.440   −2.035   −16.262   0.00   0.00   −0.650   9.00   −17.40       ATOM   292   HN   ILE   344   −12.563   −3.053   −16.354   0.00   0.00   0.439   0.00   0.00       ATOM   293   CA   ILE   344   −12.012   −1.290   −17.408   0.00   0.00   0.158   9.40   4.00       ATOM   294   HA   ILE   344   −12.459   −0.296   −17.388   0.00   0.00   0.053   0.00   0.00       ATOM   295   C   ILE   344   −12.441   −2.003   −18.669   0.00   0.00   0.396   9.82   4.00       ATOM   296   O   ILE   344   −12.607   −3.217   −18.642   0.00   0.00   −0.396   8.17   −17.40       ATOM   297   CB   ILE   344   −10.506   −1.134   −17.348   0.00   0.00   −0.053   9.40   4.00       ATOM   298   HB   ILE   344   −10.200   −0.636   −18.268   0.00   0.00   0.053   0.00   0.00       ATOM   299   CG1   ILE   344   −9.803   −2.485   −17.271   0.00   0.00   −0.106   12.77   4.00       ATOM   300   HG11   ILE   344   −10.151   −3.205   −18.011   0.00   0.00   0.053   0.00   0.00       ATOM   301   HG12   ILE   344   −9.924   −2.990   −16.313   0.00   0.00   0.053   0.00   0.00       ATOM   302   CG2   ILE   344   −10.192   −0.287   −16.110   0.00   0.00   −0.159   16.15   4.00       ATOM   303   HG21   ILE   344   −9.114   −0.149   −16.027   0.00   0.00   0.053   0.00   0.00       ATOM   304   HG22   ILE   344   −10.676   0.685   −16.202   0.00   0.00   0.053   0.00   0.00       ATOM   305   HG23   ILE   344   −10.562   −0.794   −15.219   0.00   0.00   0.053   0.00   0.00       ATOM   306   CD1   ILE   344   −8.293   −2.407   −17.483   0.00   0.00   −0.159   16.15   4.00       ATOM   307   HD11   ILE   344   −7.864   −3.407   −17.414   0.00   0.00   0.053   0.00   0.00       ATOM   308   HD12   ILE   344   −8.085   −1.990   −18.468   0.00   0.00   0.053   0.00   0.00       ATOM   309   HD13   ILE   344   −7.851   −1.769   −16.718   0.00   0.00   0.053   0.00   0.00       ATOM   310   N   VAL   345   −12.690   −1.280   −19.800   0.00   0.00   −0.650   9.00   −17.40       ATOM   311   HN   VAL   345   −12.586   −0.255   −19.808   0.00   0.00   0.439   0.00   0.00       ATOM   312   CA   VAL   345   −13.105   −1.998   −20.988   0.00   0.00   0.158   9.40   4.00       ATOM   313   HA   VAL   345   −13.852   −2.708   −20.633   0.00   0.00   0.053   0.00   0.00       ATOM   314   C   VAL   345   −11.857   −2.638   −21.496   0.00   0.00   0.396   9.82   4.00       ATOM   315   O   VAL   345   −11.894   −3.537   −22.335   0.00   0.00   −0.396   8.17   −17.40       ATOM   316   CB   VAL   345   −13.636   −1.263   −22.215   0.00   0.00   −0.053   9.40   4.00       ATOM   317   HB   VAL   345   −14.156   −1.982   −22.848   0.00   0.00   0.053   0.00   0.00       ATOM   318   CG1   VAL   345   −14.616   −0.134   −21.884   0.00   0.00   −0.159   16.15   4.00       ATOM   319   HG11   VAL   345   −14.949   0.341   −22.807   0.00   0.00   0.053   0.00   0.00       ATOM   320   HG12   VAL   345   −15.477   −0.543   −21.355   0.00   0.00   0.053   0.00   0.00       ATOM   321   HG13   VAL   345   −14.121   0.605   −21.254   0.00   0.00   0.053   0.00   0.00       ATOM   322   CG2   VAL   345   −12.506   −0.921   −23.176   0.00   0.00   −0.159   16.15   4.00       ATOM   323   HG21   VAL   345   −12.911   −0.398   −24.042   0.00   0.00   0.053   0.00   0.00       ATOM   324   HG22   VAL   345   −11.781   −0.282   −22.672   0.00   0.00   0.053   0.00   0.00       ATOM   325   HG23   VAL   345   −12.016   −1.838   −23.503   0.00   0.00   0.053   0.00   0.00       ATOM   326   N   GLU   346   −10.691   −2.122   −21.067   0.00   0.00   −0.650   9.00   −17.40       ATOM   327   HN   GLU   346   −10.636   −1.267   −20.495   0.00   0.00   0.439   0.00   0.00       ATOM   328   CA   GLU   346   −9.542   −2.853   −21.468   0.00   0.00   0.158   9.40   4.00       ATOM   329   HA   GLU   346   −9.610   −2.878   −22.556   0.00   0.00   0.053   0.00   0.00       ATOM   330   C   GLU   346   −9.709   −4.171   −20.817   0.00   0.00   0.396   9.82   4.00       ATOM   331   O   GLU   346   −9.628   −5.209   −21.471   0.00   0.00   −0.396   8.17   −17.40       ATOM   332   CB   GLU   346   −8.193   −2.317   −20.949   0.00   0.00   −0.106   12.77   4.00       ATOM   333   HB1   GLU   346   −7.488   −3.148   −20.933   0.00   0.00   0.053   0.00   0.00       ATOM   334   HB2   GLU   346   −8.355   −1.921   −19.946   0.00   0.00   0.053   0.00   0.00       ATOM   335   CG   GLU   346   −7.548   −1.201   −21.770   0.00   0.00   −0.336   12.77   4.00       ATOM   336   HG1   GLU   346   −6.685   −0.822   −21.223   0.00   0.00   0.053   0.00   0.00       ATOM   337   HG2   GLU   346   −8.282   −0.408   −21.916   0.00   0.00   0.053   0.00   0.00       ATOM   338   CD   GLU   346   −7.115   −1.774   −23.111   0.00   0.00   0.297   9.82   4.00       ATOM   339   OE1   GLU   346   −7.943   −2.477   −23.747   0.00   0.00   −0.534   8.17   −18.95       ATOM   340   OE2   GLU   346   −5.950   −1.513   −23.517   0.00   0.00   −0.534   8.17   −18.95       ATOM   341   N   LEU   347   −9.973   −4.165   −19.496   0.00   0.00   −0.650   9.00   −17.40       ATOM   342   HN   LEU   347   −10.122   −3.299   −18.959   0.00   0.00   0.439   0.00   0.00       ATOM   343   CA   LEU   347   −10.028   −5.452   −18.910   0.00   0.00   0.158   9.40   4.00       ATOM   344   HA   LEU   347   −9.121   −6.001   −19.164   0.00   0.00   0.053   0.00   0.00       ATOM   345   C   LEU   347   −11.225   −6.183   −19.436   0.00   0.00   0.396   9.82   4.00       ATOM   346   O   LEU   347   −11.059   −7.053   −20.281   0.00   0.00   −0.396   8.17   −17.40       ATOM   347   CB   LEU   347   −9.967   −5.426   −17.377   0.00   0.00   −0.106   12.77   4.00       ATOM   348   HB1   LEU   347   −10.938   −5.206   −16.934   0.00   0.00   0.053   0.00   0.00       ATOM   349   HB2   LEU   347   −9.273   −4.670   −17.009   0.00   0.00   0.053   0.00   0.00       ATOM   350   CG   LEU   347   −9.507   −6.773   −16.797   0.00   0.00   −0.053   9.40   4.00       ATOM   351   HG   LEU   347   −8.652   −7.163   −17.349   0.00   0.00   0.053   0.00   0.00       ATOM   352   CD1   LEU   347   −9.094   −6.624   −15.327   0.00   0.00   −0.159   16.15   4.00       ATOM   353   HD11   LEU   347   −8.773   −7.591   −14.940   0.00   0.00   0.053   0.00   0.00       ATOM   354   HD12   LEU   347   −8.273   −5.911   −15.250   0.00   0.00   0.053   0.00   0.00       ATOM   355   HD13   LEU   347   −9.943   −6.264   −14.745   0.00   0.00   0.053   0.00   0.00       ATOM   356   CD2   LEU   347   −10.545   −7.881   −17.030   0.00   0.00   −0.159   16.15   4.00       ATOM   357   HD21   LEU   347   −10.181   −8.816   −16.605   0.00   0.00   0.053   0.00   0.00       ATOM   358   HD22   LEU   347   −11.484   −7.606   −16.551   0.00   0.00   0.053   0.00   0.00       ATOM   359   HD23   LEU   347   −10.708   −8.008   −18.100   0.00   0.00   0.053   0.00   0.00       ATOM   360   N   ILE   348   −12.469   −5.774   −19.107   0.00   0.00   −0.650   9.00   −17.40       ATOM   361   HN   ILE   348   −12.616   −4.940   −18.521   0.00   0.00   0.439   0.00   0.00       ATOM   362   CA   ILE   348   −13.586   −6.541   −19.601   0.00   0.00   0.158   9.40   4.00       ATOM   363   HA   ILE   348   −13.183   −7.481   −19.979   0.00   0.00   0.053   0.00   0.00       ATOM   364   C   ILE   348   −14.220   −5.737   −20.677   0.00   0.00   0.396   9.82   4.00       ATOM   365   O   ILE   348   −13.722   −4.673   −21.025   0.00   0.00   −0.396   8.17   −17.40       ATOM   366   CB   ILE   348   −14.687   −6.841   −18.614   0.00   0.00   −0.053   9.40   4.00       ATOM   367   HB   ILE   348   −14.243   −7.079   −17.647   0.00   0.00   0.053   0.00   0.00       ATOM   368   CG1   ILE   348   −15.476   −8.078   −19.082   0.00   0.00   −0.106   12.77   4.00       ATOM   369   HG11   ILE   348   −14.843   −8.923   −19.354   0.00   0.00   0.053   0.00   0.00       ATOM   370   HG12   ILE   348   −16.095   −7.895   −19.960   0.00   0.00   0.053   0.00   0.00       ATOM   371   CG2   ILE   348   −15.599   −5.601   −18.483   0.00   0.00   −0.159   16.15   4.00       ATOM   372   HG21   ILE   348   −16.397   −5.810   −17.771   0.00   0.00   0.053   0.00   0.00       ATOM   373   HG22   ILE   348   −15.012   −4.753   −18.131   0.00   0.00   0.053   0.00   0.00       ATOM   374   HG23   ILE   348   −16.032   −5.364   −19.455   0.00   0.00   0.053   0.00   0.00       ATOM   375   CD1   ILE   348   −16.435   −8.626   −18.029   0.00   0.00   −0.159   16.15   4.00       ATOM   376   HD11   ILE   348   −16.956   −9.496   −18.429   0.00   0.00   0.053   0.00   0.00       ATOM   377   HD12   ILE   348   −15.873   −8.916   −17.141   0.00   0.00   0.053   0.00   0.00       ATOM   378   HD13   ILE   348   −17.162   −7.858   −17.764   0.00   0.00   0.053   0.00   0.00       ATOM   379   N   TYR   349   −15.355   −6.227   −21.211   0.00   0.00   −0.650   9.00   −17.40       ATOM   380   HN   TYR   349   −15.747   −7.091   −20.809   0.00   0.00   0.439   0.00   0.00       ATOM   381   CA   TYR   349   −16.048   −5.618   −22.303   0.00   0.00   0.158   9.40   4.00       ATOM   382   HA   TYR   349   −15.476   −5.766   −23.219   0.00   0.00   0.053   0.00   0.00       ATOM   383   C   TYR   349   −16.201   −4.149   −22.034   0.00   0.00   0.396   9.82   4.00       ATOM   384   O   TYR   349   −16.089   −3.342   −22.956   0.00   0.00   −0.396   8.17   −17.40       ATOM   385   CB   TYR   349   −17.451   −6.220   −22.490   0.00   0.00   −0.106   12.77   4.00       ATOM   386   HB1   TYR   349   −18.078   −5.907   −21.655   0.00   0.00   0.053   0.00   0.00       ATOM   387   HB2   TYR   349   −17.364   −7.306   −22.511   0.00   0.00   0.053   0.00   0.00       ATOM   388   CG   TYR   349   −18.015   −5.722   −23.775   0.00   0.00   0.000   7.26   0.60       ATOM   389   CD1   TYR   349   −17.694   −6.354   −24.954   0.00   0.00   −0.127   10.80   0.60       ATOM   390   HD1   TYR   349   −17.025   −7.214   −24.939   0.00   0.00   0.127   0.00   0.00       ATOM   391   CD2   TYR   349   −18.864   −4.641   −23.807   0.00   0.00   −0.127   10.80   0.60       ATOM   392   HD2   TYR   349   −19.130   −4.134   −22.880   0.00   0.00   0.127   0.00   0.00       ATOM   393   CE1   TYR   349   −18.207   −5.913   −26.150   0.00   0.00   −0.127   10.80   0.60       ATOM   394   HE1   TYR   349   −17.944   −6.421   −27.078   0.00   0.00   0.127   0.00   0.00       ATOM   395   CE2   TYR   349   −19.380   −4.195   −25.002   0.00   0.00   −0.127   10.80   0.60       ATOM   396   HE2   TYR   349   −20.050   −3.336   −25.018   0.00   0.00   0.127   0.00   0.00       ATOM   397   CZ   TYR   349   −19.052   −4.831   −26.175   0.00   0.00   0.027   7.26   0.60       ATOM   398   OH   TYR   349   −19.580   −4.376   −27.402   0.00   0.00   −0.451   10.94   −17.40       ATOM   399   HH   TYR   349   −19.396   −3.368   −27.503   0.00   0.00   0.424   0.00   0.00       ATOM   400   N   ILE   350   −16.440   −3.747   −20.769   0.00   0.00   −0.650   9.00   −17.40       ATOM   401   HN   ILE   350   −16.492   −4.420   −19.991   0.00   0.00   0.439   0.00   0.00       ATOM   402   CA   ILE   350   −16.618   −2.339   −20.556   0.00   0.00   0.158   9.40   4.00       ATOM   403   HA   ILE   350   −16.237   −1.784   −21.414   0.00   0.00   0.053   0.00   0.00       ATOM   404   C   ILE   350   −15.871   −1.911   −19.321   0.00   0.00   0.396   9.82   4.00       ATOM   405   O   ILE   350   −15.575   −2.727   −18.450   0.00   0.00   −0.396   8.17   −17.40       ATOM   406   CB   ILE   350   −18.071   −1.983   −20.370   0.00   0.00   −0.053   9.40   4.00       ATOM   407   HB   ILE   350   −18.474   −2.531   −19.518   0.00   0.00   0.053   0.00   0.00       ATOM   408   CG1   ILE   350   −18.883   −2.445   −21.592   0.00   0.00   −0.106   12.77   4.00       ATOM   409   HG11   ILE   350   −18.674   −3.474   −21.886   0.00   0.00   0.053   0.00   0.00       ATOM   410   HG12   ILE   350   −18.699   −1.847   −22.485   0.00   0.00   0.053   0.00   0.00       ATOM   411   CG2   ILE   350   −18.201   −0.473   −20.115   0.00   0.00   −0.159   16.15   4.00       ATOM   412   HG21   ILE   350   −19.252   −0.216   −19.981   0.00   0.00   0.053   0.00   0.00       ATOM   413   HG22   ILE   350   −17.644   −0.206   −19.217   0.00   0.00   0.053   0.00   0.00       ATOM   414   HG23   ILE   350   −17.799   0.076   −20.967   0.00   0.00   0.053   0.00   0.00       ATOM   415   CD1   ILE   350   −20.394   −2.387   −21.373   0.00   0.00   −0.159   16.15   4.00       ATOM   416   HD11   ILE   350   −20.905   −2.726   −22.274   0.00   0.00   0.053   0.00   0.00       ATOM   417   HD12   ILE   350   −20.665   −3.032   −20.537   0.00   0.00   0.053   0.00   0.00       ATOM   418   HD13   ILE   350   −20.690   −1.362   −21.152   0.00   0.00   0.053   0.00   0.00       ATOM   419   N   ASP   351   −15.515   −0.603   −19.282   0.00   0.00   −0.650   9.00   −17.40       ATOM   420   HN   ASP   351   −15.672   −0.075   −20.152   0.00   0.00   0.439   0.00   0.00       ATOM   421   CA   ASP   351   −14.950   0.149   −18.199   0.00   0.00   0.158   9.40   4.00       ATOM   422   HA   ASP   351   −15.725   0.800   −17.793   0.00   0.00   0.053   0.00   0.00       ATOM   423   C   ASP   351   −13.779   1.019   −18.592   0.00   0.00   0.396   9.82   4.00       ATOM   424   O   ASP   351   −13.505   1.215   −19.774   0.00   0.00   −0.396   8.17   −17.40       ATOM   425   CB   ASP   351   −14.807   −0.619   −16.892   0.00   0.00   −0.336   12.77   4.00       ATOM   426   HB1   ASP   351   −14.150   −0.006   −16.276   0.00   0.00   0.053   0.00   0.00       ATOM   427   HB2   ASP   351   −14.371   −1.577   −17.175   0.00   0.00   0.053   0.00   0.00       ATOM   428   CG   ASP   351   −16.222   −0.732   −16.346   0.00   0.00   0.297   9.82   4.00       ATOM   429   OD1   ASP   351   −16.748   0.308   −15.863   0.00   0.00   −0.534   8.17   −18.95       ATOM   430   OD2   ASP   351   −16.807   −1.845   −16.412   0.00   0.00   −0.534   8.17   −18.95       ATOM   431   N   ILE   352   −13.068   1.584   −17.589   0.00   0.00   −0.650   9.00   −17.40       ATOM   432   HN   ILE   352   −13.182   1.214   −16.634   0.00   0.00   0.439   0.00   0.00       ATOM   433   CA   ILE   352   −12.155   2.685   −17.801   0.00   0.00   0.158   9.40   4.00       ATOM   434   HA   ILE   352   −12.709   3.454   −18.339   0.00   0.00   0.053   0.00   0.00       ATOM   435   C   ILE   352   −10.879   2.482   −18.588   0.00   0.00   0.396   9.82   4.00       ATOM   436   O   ILE   352   −10.619   3.275   −19.487   0.00   0.00   −0.396   8.17   −17.40       ATOM   437   CB   ILE   352   −11.803   3.419   −16.535   0.00   0.00   −0.053   9.40   4.00       ATOM   438   HB   ILE   352   −12.717   3.653   −15.989   0.00   0.00   0.053   0.00   0.00       ATOM   439   CG1   ILE   352   −11.175   4.779   −16.884   0.00   0.00   −0.106   12.77   4.00       ATOM   440   HG11   ILE   352   −10.324   4.699   −17.560   0.00   0.00   0.053   0.00   0.00       ATOM   441   HG12   ILE   352   −10.803   5.317   −16.012   0.00   0.00   0.053   0.00   0.00       ATOM   442   CG2   ILE   352   −10.898   2.532   −15.672   0.00   0.00   −0.159   16.15   4.00       ATOM   443   HG21   ILE   352   −10.640   3.060   −14.754   0.00   0.00   0.053   0.00   0.00       ATOM   444   HG22   ILE   352   −11.422   1.609   −15.425   0.00   0.00   0.053   0.00   0.00       ATOM   445   HG23   ILE   352   −9.987   2.296   −16.223   0.00   0.00   0.053   0.00   0.00       ATOM   446   CD1   ILE   352   −12.150   5.735   −17.568   0.00   0.00   −0.159   16.15   4.00       ATOM   447   HD11   ILE   352   −11.644   6.675   −17.787   0.00   0.00   0.053   0.00   0.00       ATOM   448   HD12   ILE   352   −12.505   5.289   −18.497   0.00   0.00   0.053   0.00   0.00       ATOM   449   HD13   ILE   352   −12.997   5.924   −16.909   0.00   0.00   0.053   0.00   0.00       ATOM   450   N   VAL   353   −10.041   1.459   −18.324   0.00   0.00   −0.650   9.00   −17.40       ATOM   451   HN   VAL   353   −10.310   0.715   −17.665   0.00   0.00   0.439   0.00   0.00       ATOM   452   CA   VAL   353   −8.755   1.431   −18.988   0.00   0.00   0.158   9.40   4.00       ATOM   453   HA   VAL   353   −8.189   2.335   −18.762   0.00   0.00   0.053   0.00   0.00       ATOM   454   C   VAL   353   −8.932   1.343   −20.466   0.00   0.00   0.396   9.82   4.00       ATOM   455   O   VAL   353   −8.302   2.088   −21.216   0.00   0.00   −0.396   8.17   −17.40       ATOM   456   CB   VAL   353   −7.857   0.307   −18.555   0.00   0.00   −0.053   9.40   4.00       ATOM   457   HB   VAL   353   −8.399   −0.630   −18.681   0.00   0.00   0.053   0.00   0.00       ATOM   458   CG1   VAL   353   −6.599   0.330   −19.438   0.00   0.00   −0.159   16.15   4.00       ATOM   459   HG11   VAL   353   −5.931   −0.479   −19.141   0.00   0.00   0.053   0.00   0.00       ATOM   460   HG12   VAL   353   −6.885   0.200   −20.482   0.00   0.00   0.053   0.00   0.00       ATOM   461   HG13   VAL   353   −6.088   1.285   −19.318   0.00   0.00   0.053   0.00   0.00       ATOM   462   CG2   VAL   353   −7.523   0.491   −17.065   0.00   0.00   −0.159   16.15   4.00       ATOM   463   HG21   VAL   353   −6.871   −0.318   −16.736   0.00   0.00   0.053   0.00   0.00       ATOM   464   HG22   VAL   353   −7.017   1.446   −16.921   0.00   0.00   0.053   0.00   0.00       ATOM   465   HG23   VAL   353   −8.443   0.476   −16.481   0.00   0.00   0.053   0.00   0.00       ATOM   466   N   GLY   354   −9.791   0.424   −20.934   0.00   0.00   −0.650   9.00   −17.40       ATOM   467   HN   GLY   354   −10.300   −0.188   −20.281   0.00   0.00   0.439   0.00   0.00       ATOM   468   CA   GLY   354   −9.996   0.299   −22.345   0.00   0.00   0.105   9.40   4.00       ATOM   469   HA1   GLY   354   −10.574   −0.600   −22.559   0.00   0.00   0.053   0.00   0.00       ATOM   470   HA2   GLY   354   −9.036   0.232   −22.856   0.00   0.00   0.053   0.00   0.00       ATOM   471   C   GLY   354   −10.739   1.489   −22.860   0.00   0.00   0.396   9.82   4.00       ATOM   472   O   GLY   354   −10.519   1.927   −23.987   0.00   0.00   −0.396   8.17   −17.40       ATOM   473   N   LEU   355   −11.675   2.029   −22.061   0.00   0.00   −0.650   9.00   −17.40       ATOM   474   HN   LEU   355   −11.838   1.644   −21.120   0.00   0.00   0.439   0.00   0.00       ATOM   475   CA   LEU   355   −12.446   3.145   −22.528   0.00   0.00   0.158   9.40   4.00       ATOM   476   HA   LEU   355   −12.932   2.839   −23.454   0.00   0.00   0.053   0.00   0.00       ATOM   477   C   LEU   355   −11.496   4.279   −22.755   0.00   0.00   0.396   9.82   4.00       ATOM   478   O   LEU   355   −11.586   4.988   −23.757   0.00   0.00   −0.396   8.17   −17.40       ATOM   479   CB   LEU   355   −13.517   3.573   −21.495   0.00   0.00   −0.106   12.77   4.00       ATOM   480   HB1   LEU   355   −12.993   3.968   −20.625   0.00   0.00   0.053   0.00   0.00       ATOM   481   HB2   LEU   355   −14.099   2.687   −21.240   0.00   0.00   0.053   0.00   0.00       ATOM   482   CG   LEU   355   −14.536   4.659   −21.926   0.00   0.00   −0.053   9.40   4.00       ATOM   483   HG   LEU   355   −15.099   4.322   −22.796   0.00   0.00   0.053   0.00   0.00       ATOM   484   CD1   LEU   355   −15.521   4.946   −20.780   0.00   0.00   −0.159   16.15   4.00       ATOM   485   HD11   LEU   355   −16.232   5.710   −21.094   0.00   0.00   0.053   0.00   0.00       ATOM   486   HD12   LEU   355   −16.059   4.033   −20.525   0.00   0.00   0.053   0.00   0.00       ATOM   487   HD13   LEU   355   −14.971   5.299   −19.907   0.00   0.00   0.053   0.00   0.00       ATOM   488   CD2   LEU   355   −13.883   5.954   −22.434   0.00   0.00   −0.159   16.15   4.00       ATOM   489   HD21   LEU   355   −14.658   6.666   −22.717   0.00   0.00   0.053   0.00   0.00       ATOM   490   HD22   LEU   355   −13.266   6.384   −21.645   0.00   0.00   0.053   0.00   0.00       ATOM   491   HD23   LEU   355   −13.261   5.732   −23.301   0.00   0.00   0.053   0.00   0.00       ATOM   492   N   ALA   356   −10.560   4.468   −21.809   0.00   0.00   −0.650   9.00   −17.40       ATOM   493   HN   ALA   356   −10.533   3.806   −21.021   0.00   0.00   0.439   0.00   0.00       ATOM   494   CA   ALA   356   −9.595   5.532   −21.824   0.00   0.00   0.158   9.40   4.00       ATOM   495   HA   ALA   356   −10.076   6.499   −21.973   0.00   0.00   0.053   0.00   0.00       ATOM   496   C   ALA   356   −8.599   5.345   −22.926   0.00   0.00   0.396   9.82   4.00       ATOM   497   O   ALA   356   −8.168   6.333   −23.519   0.00   0.00   −0.396   8.17   −17.40       ATOM   498   CB   ALA   356   −8.797   5.627   −20.511   0.00   0.00   −0.159   16.15   4.00       ATOM   499   HB1   ALA   356   −8.083   6.448   −20.578   0.00   0.00   0.053   0.00   0.00       ATOM   500   HB2   ALA   356   −9.481   5.808   −19.682   0.00   0.00   0.053   0.00   0.00       ATOM   501   HB3   ALA   356   −8.262   4.693   −20.342   0.00   0.00   0.053   0.00   0.00       ATOM   502   N   GLN   357   −8.210   4.078   −23.202   0.00   0.00   −0.650   9.00   −17.40       ATOM   503   HN   GLN   357   −8.669   3.319   −22.679   0.00   0.00   0.439   0.00   0.00       ATOM   504   CA   GLN   357   −7.205   3.702   −24.168   0.00   0.00   0.158   9.40   4.00       ATOM   505   HA   GLN   357   −6.204   3.819   −23.752   0.00   0.00   0.053   0.00   0.00       ATOM   506   C   GLN   357   −7.300   4.553   −25.392   0.00   0.00   0.396   9.82   4.00       ATOM   507   O   GLN   357   −8.265   4.470   −26.149   0.00   0.00   −0.396   8.17   −17.40       ATOM   508   CB   GLN   357   −7.377   2.248   −24.644   0.00   0.00   −0.106   12.77   4.00       ATOM   509   HB1   GLN   357   −8.386   2.135   −25.040   0.00   0.00   0.053   0.00   0.00       ATOM   510   HB2   GLN   357   −7.224   1.588   −23.790   0.00   0.00   0.053   0.00   0.00       ATOM   511   CG   GLN   357   −6.400   1.824   −25.738   0.00   0.00   −0.106   12.77   4.00       ATOM   512   HG1   GLN   357   −6.112   2.711   −26.302   0.00   0.00   0.053   0.00   0.00       ATOM   513   HG2   GLN   357   −6.902   1.104   −26.385   0.00   0.00   0.053   0.00   0.00       ATOM   514   CD   GLN   357   −5.188   1.194   −25.076   0.00   0.00   0.396   9.82   4.00       ATOM   515   OE1   GLN   357   −4.308   0.685   −25.766   0.00   0.00   −0.396   8.17   −17.40       ATOM   516   NE2   GLN   357   −5.142   1.209   −23.718   0.00   0.00   −0.879   13.25   −17.40       ATOM   517   HE21   GLN   357   −5.904   1.648   −23.182   0.00   0.00   0.439   0.00   0.00       ATOM   518   HE22   GLN   357   −4.345   0.781   −23.225   0.00   0.00   0.439   0.00   0.00       ATOM   519   N   PHE   358   −6.296   5.429   −25.599   0.00   0.00   −0.650   9.00   −17.40       ATOM   520   HN   PHE   358   −5.523   5.504   −24.922   0.00   0.00   0.439   0.00   0.00       ATOM   521   CA   PHE   358   −6.315   6.254   −26.768   0.00   0.00   0.158   9.40   4.00       ATOM   522   HA   PHE   358   −7.300   6.717   −26.825   0.00   0.00   0.053   0.00   0.00       ATOM   523   C   PHE   358   −6.058   5.368   −27.946   0.00   0.00   0.396   9.82   4.00       ATOM   524   O   PHE   358   −6.739   5.465   −28.966   0.00   0.00   −0.396   8.17   −17.40       ATOM   525   CB   PHE   358   −5.261   7.369   −26.758   0.00   0.00   −0.106   12.77   4.00       ATOM   526   HB1   PHE   358   −4.302   6.883   −26.937   0.00   0.00   0.053   0.00   0.00       ATOM   527   HB2   PHE   358   −5.317   7.832   −25.773   0.00   0.00   0.053   0.00   0.00       ATOM   528   CG   PHE   358   −5.637   8.307   −27.851   0.00   0.00   0.000   7.26   0.60       ATOM   529   CD1   PHE   358   −6.539   9.317   −27.607   0.00   0.00   −0.127   10.80   0.60       ATOM   530   HD1   PHE   358   −6.971   9.425   −26.612   0.00   0.00   0.127   0.00   0.00       ATOM   531   CD2   PHE   358   −5.106   8.179   −29.113   0.00   0.00   −0.127   10.80   0.60       ATOM   532   HD2   PHE   358   −4.395   7.380   −29.322   0.00   0.00   0.127   0.00   0.00       ATOM   533   CE1   PHE   358   −6.902   10.192   −28.603   0.00   0.00   −0.127   10.80   0.60       ATOM   534   HE1   PHE   358   −7.615   10.990   −28.396   0.00   0.00   0.127   0.00   0.00       ATOM   535   CE2   PHE   358   −5.465   9.051   −30.113   0.00   0.00   −0.127   10.80   0.60       ATOM   536   HE2   PHE   358   −5.035   8.943   −31.109   0.00   0.00   0.127   0.00   0.00       ATOM   537   CZ   PHE   358   −6.365   10.059   −29.860   0.00   0.00   −0.127   10.80   0.60       ATOM   538   HZ   PHE   358   −6.651   10.749   −30.653   0.00   0.00   0.127   0.00   0.00       ATOM   539   N   LYS   359   −5.053   4.470   −27.841   0.00   0.00   −0.650   9.00   −17.40       ATOM   540   HN   LYS   359   −4.455   4.435   −27.003   0.00   0.00   0.439   0.00   0.00       ATOM   541   CA   LYS   359   −4.848   3.570   −28.935   0.00   0.00   0.158   9.40   4.00       ATOM   542   HA   LYS   359   −5.794   3.349   −29.428   0.00   0.00   0.053   0.00   0.00       ATOM   543   C   LYS   359   −4.256   2.290   −28.452   0.00   0.00   0.396   9.82   4.00       ATOM   544   O   LYS   359   −3.419   2.254   −27.550   0.00   0.00   −0.396   8.17   −17.40       ATOM   545   CB   LYS   359   −3.966   4.089   −30.076   0.00   0.00   −0.106   12.77   4.00       ATOM   546   HB1   LYS   359   −2.926   4.156   −29.757   0.00   0.00   0.053   0.00   0.00       ATOM   547   HB2   LYS   359   −4.292   5.080   −30.393   0.00   0.00   0.053   0.00   0.00       ATOM   548   CG   LYS   359   −4.039   3.150   −31.284   0.00   0.00   −0.106   12.77   4.00       ATOM   549   HG1   LYS   359   −3.745   2.129   −31.041   0.00   0.00   0.053   0.00   0.00       ATOM   550   HG2   LYS   359   −3.390   3.465   −32.101   0.00   0.00   0.053   0.00   0.00       ATOM   551   CD   LYS   359   −5.449   3.056   −31.875   0.00   0.00   −0.106   12.77   4.00       ATOM   552   HD1   LYS   359   −5.750   4.050   −32.204   0.00   0.00   0.053   0.00   0.00       ATOM   553   HD2   LYS   359   −6.122   2.689   −31.100   0.00   0.00   0.053   0.00   0.00       ATOM   554   CE   LYS   359   −5.560   2.114   −33.074   0.00   0.00   0.099   12.77   4.00       ATOM   555   HE1   LYS   359   −6.599   2.049   −33.396   0.00   0.00   0.053   0.00   0.00       ATOM   556   HE2   LYS   359   −5.209   1.121   −32.795   0.00   0.00   0.053   0.00   0.00       ATOM   557   NZ   LYS   359   −4.736   2.626   −34.189   0.00   0.00   −0.045   13.25   −39.20       ATOM   558   HZ1   LYS   359   −4.813   1.989   −34.995   0.00   0.00   0.280   0.00   0.00       ATOM   559   HZ2   LYS   359   −5.068   3.563   −34.460   0.00   0.00   0.280   0.00   0.00       ATOM   560   HZ3   LYS   359   −3.752   2.684   −33.891   0.00   0.00   0.280   0.00   0.00       ATOM   561   N   LYS   360   −4.702   1.199   −29.098   0.00   0.00   −0.650   9.00   −17.40       ATOM   562   HN   LYS   360   −5.381   1.350   −29.857   0.00   0.00   0.439   0.00   0.00       ATOM   563   CA   LYS   360   −4.319   −0.152   −28.827   0.00   0.00   0.158   9.40   4.00       ATOM   564   HA   LYS   360   −4.521   −0.363   −27.777   0.00   0.00   0.053   0.00   0.00       ATOM   565   C   LYS   360   −2.859   −0.297   −29.120   0.00   0.00   0.396   9.82   4.00       ATOM   566   O   LYS   360   −2.127   −0.953   −28.381   0.00   0.00   −0.396   8.17   −17.40       ATOM   567   CB   LYS   360   −5.079   −1.117   −29.755   0.00   0.00   −0.106   12.77   4.00       ATOM   568   HB1   LYS   360   −4.827   −0.860   −30.784   0.00   0.00   0.053   0.00   0.00       ATOM   569   HB2   LYS   360   −6.145   −0.988   −29.570   0.00   0.00   0.053   0.00   0.00       ATOM   570   CG   LYS   360   −4.770   −2.603   −29.577   0.00   0.00   −0.106   12.77   4.00       ATOM   571   HG1   LYS   360   −4.865   −2.922   −28.539   0.00   0.00   0.053   0.00   0.00       ATOM   572   HG2   LYS   360   −3.756   −2.853   −29.888   0.00   0.00   0.053   0.00   0.00       ATOM   573   CD   LYS   360   −5.711   −3.492   −30.397   0.00   0.00   −0.106   12.77   4.00       ATOM   574   HD1   LYS   360   −5.759   −3.096   −31.411   0.00   0.00   0.053   0.00   0.00       ATOM   575   HD2   LYS   360   −6.696   −3.471   −29.930   0.00   0.00   0.053   0.00   0.00       ATOM   576   CE   LYS   360   −5.271   −4.953   −30.489   0.00   0.00   0.099   12.77   4.00       ATOM   577   HE1   LYS   360   −5.399   −5.441   −29.523   0.00   0.00   0.053   0.00   0.00       ATOM   578   HE2   LYS   360   −4.222   −5.007   −30.778   0.00   0.00   0.053   0.00   0.00       ATOM   579   NZ   LYS   360   −6.088   −5.663   −31.500   0.00   0.00   −0.045   13.25   −39.20       ATOM   580   HZ1   LYS   360   −5.786   −6.646   −31.557   0.00   0.00   0.280   0.00   0.00       ATOM   581   HZ2   LYS   360   −7.081   −5.624   −31.229   0.00   0.00   0.280   0.00   0.00       ATOM   582   HZ3   LYS   360   −5.966   −5.213   −32.418   0.00   0.00   0.280   0.00   0.00       ATOM   583   N   THR   361   −2.405   0.327   −30.220   0.00   0.00   −0.650   9.00   −17.40       ATOM   584   HN   THR   361   −3.053   0.916   −30.763   0.00   0.00   0.439   0.00   0.00       ATOM   585   CA   THR   361   −1.048   0.199   −30.661   0.00   0.00   0.158   9.40   4.00       ATOM   586   HA   THR   361   −0.790   −0.849   −30.817   0.00   0.00   0.053   0.00   0.00       ATOM   587   C   THR   361   −0.104   0.767   −29.644   0.00   0.00   0.396   9.82   4.00       ATOM   588   O   THR   361   0.890   0.132   −29.292   0.00   0.00   −0.396   8.17   −17.40       ATOM   589   CB   THR   361   −0.827   0.917   −31.964   0.00   0.00   0.060   9.40   4.00       ATOM   590   HB   THR   361   0.204   0.753   −32.278   0.00   0.00   0.053   0.00   0.00       ATOM   591   OG1   THR   361   −1.066   2.308   −31.805   0.00   0.00   −0.537   11.04   −17.40       ATOM   592   HG1   THR   361   −0.173   2.819   −31.858   0.00   0.00   0.424   0.00   0.00       ATOM   593   CG2   THR   361   −1.805   0.346   −33.007   0.00   0.00   −0.159   16.15   4.00       ATOM   594   HG21   THR   361   −1.659   0.855   −33.960   0.00   0.00   0.053   0.00   0.00       ATOM   595   HG22   THR   361   −1.620   −0.721   −33.134   0.00   0.00   0.053   0.00   0.00       ATOM   596   HG23   THR   361   −2.829   0.499   −32.667   0.00   0.00   0.053   0.00   0.00       ATOM   597   N   LEU   362   −0.389   1.980   −29.138   0.00   0.00   −0.650   9.00   −17.40       ATOM   598   HN   LEU   362   −1.261   2.456   −29.410   0.00   0.00   0.439   0.00   0.00       ATOM   599   CA   LEU   362   0.515   2.615   −28.221   0.00   0.00   0.158   9.40   4.00       ATOM   600   HA   LEU   362   1.527   2.638   −28.624   0.00   0.00   0.053   0.00   0.00       ATOM   601   C   LEU   362   0.556   1.881   −26.911   0.00   0.00   0.396   9.82   4.00       ATOM   602   O   LEU   362   1.633   1.683   −26.345   0.00   0.00   −0.396   8.17   −17.40       ATOM   603   CB   LEU   362   0.146   4.085   −27.946   0.00   0.00   −0.106   12.77   4.00       ATOM   604   HB1   LEU   362   0.866   4.492   −27.236   0.00   0.00   0.053   0.00   0.00       ATOM   605   HB2   LEU   362   −0.861   4.114   −27.530   0.00   0.00   0.053   0.00   0.00       ATOM   606   CG   LEU   362   0.162   4.984   −29.197   0.00   0.00   −0.053   9.40   4.00       ATOM   607   HG   LEU   362   1.118   4.928   −29.718   0.00   0.00   0.053   0.00   0.00       ATOM   608   CD1   LEU   362   −0.929   4.576   −30.198   0.00   0.00   −0.159   16.15   4.00       ATOM   609   HD11   LEU   362   −0.888   5.231   −31.068   0.00   0.00   0.053   0.00   0.00       ATOM   610   HD12   LEU   362   −0.767   3.545   −30.513   0.00   0.00   0.053   0.00   0.00       ATOM   611   HD13   LEU   362   −1.907   4.661   −29.725   0.00   0.00   0.053   0.00   0.00       ATOM   612   CD2   LEU   362   0.070   6.467   −28.812   0.00   0.00   −0.159   16.15   4.00       ATOM   613   HD21   LEU   362   0.083   7.079   −29.714   0.00   0.00   0.053   0.00   0.00       ATOM   614   HD22   LEU   362   −0.857   6.645   −28.267   0.00   0.00   0.053   0.00   0.00       ATOM   615   HD23   LEU   362   0.918   6.732   −28.181   0.00   0.00   0.053   0.00   0.00       ATOM   616   N   GLY   363   −0.607   1.442   −26.382   0.00   0.00   −0.650   9.00   −17.40       ATOM   617   HN   GLY   363   −1.503   1.564   −26.876   0.00   0.00   0.439   0.00   0.00       ATOM   618   CA   GLY   363   −0.539   0.797   −25.100   0.00   0.00   0.105   9.40   4.00       ATOM   619   HA1   GLY   363   −1.015   1.407   −24.332   0.00   0.00   0.053   0.00   0.00       ATOM   620   HA2   GLY   363   0.496   0.629   −24.803   0.00   0.00   0.053   0.00   0.00       ATOM   621   C   GLY   363   −1.232   −0.530   −25.132   0.00   0.00   0.396   9.82   4.00       ATOM   622   O   GLY   363   −2.401   −0.648   −24.770   0.00   0.00   −0.396   8.17   −17.40       ATOM   623   N   PRO   364   −0.520   −1.555   −25.510   0.00   0.00   −0.422   9.00   −17.40       ATOM   624   CA   PRO   364   −1.149   −2.844   −25.515   0.00   0.00   0.158   9.40   4.00       ATOM   625   HA   PRO   364   −2.138   −2.766   −25.966   0.00   0.00   0.053   0.00   0.00       ATOM   626   CD   PRO   364   0.461   −1.427   −26.575   0.00   0.00   0.105   12.77   4.00       ATOM   627   HD1   PRO   364   1.422   −1.326   −26.072   0.00   0.00   0.053   0.00   0.00       ATOM   628   HD2   PRO   364   0.170   −0.535   −27.130   0.00   0.00   0.053   0.00   0.00       ATOM   629   C   PRO   364   −1.281   −3.341   −24.114   0.00   0.00   0.396   9.82   4.00       ATOM   630   O   PRO   364   −0.393   −3.080   −23.302   0.00   0.00   −0.396   8.17   −17.40       ATOM   631   CB   PRO   364   −0.324   −3.727   −26.441   0.00   0.00   −0.106   12.77   4.00       ATOM   632   HB1   PRO   364   −0.959   −4.434   −26.975   0.00   0.00   0.053   0.00   0.00       ATOM   633   HB2   PRO   364   0.415   −4.299   −25.880   0.00   0.00   0.053   0.00   0.00       ATOM   634   CG   PRO   364   0.340   −2.720   −27.398   0.00   0.00   −0.106   12.77   4.00       ATOM   635   HG1   PRO   364   −0.350   −2.646   −28.239   0.00   0.00   0.053   0.00   0.00       ATOM   636   HG2   PRO   364   1.298   −3.174   −27.651   0.00   0.00   0.053   0.00   0.00       ATOM   637   N   SER   365   −2.370   −4.067   −23.804   0.00   0.00   −0.650   9.00   −17.40       ATOM   638   HN   SER   365   −3.067   −4.308   −24.523   0.00   0.00   0.439   0.00   0.00       ATOM   639   CA   SER   365   −2.536   −4.496   −22.449   0.00   0.00   0.158   9.40   4.00       ATOM   640   HA   SER   365   −1.844   −3.950   −21.808   0.00   0.00   0.053   0.00   0.00       ATOM   641   C   SER   365   −2.255   −5.961   −22.352   0.00   0.00   0.396   9.82   4.00       ATOM   642   O   SER   365   −2.814   −6.776   −23.089   0.00   0.00   −0.396   8.17   −17.40       ATOM   643   CB   SER   365   −3.953   −4.270   −21.895   0.00   0.00   0.007   12.77   4.00       ATOM   644   HB1   SER   365   −4.676   −4.821   −22.496   0.00   0.00   0.053   0.00   0.00       ATOM   645   HB2   SER   365   −4.197   −3.208   −21.927   0.00   0.00   0.053   0.00   0.00       ATOM   646   OG   SER   365   −4.022   −4.724   −20.550   0.00   0.00   −0.537   11.04   −17.40       ATOM   647   HG   SER   365   −4.349   −3.957   −19.945   0.00   0.00   0.424   0.00   0.00       ATOM   648   N   TRP   366   −1.345   −6.345   −21.437   0.00   0.00   −0.650   9.00   −17.40       ATOM   649   HN   TRP   366   −0.811   −5.664   −20.879   0.00   0.00   0.439   0.00   0.00       ATOM   650   CA   TRP   366   −1.166   −7.751   −21.288   0.00   0.00   0.158   9.40   4.00       ATOM   651   HA   TRP   366   −1.747   −8.300   −22.029   0.00   0.00   0.053   0.00   0.00       ATOM   652   C   TRP   366   −1.648   −8.013   −19.900   0.00   0.00   0.396   9.82   4.00       ATOM   653   O   TRP   366   −1.330   −7.281   −18.961   0.00   0.00   −0.396   8.17   −17.40       ATOM   654   CB   TRP   366   0.281   −8.257   −21.369   0.00   0.00   −0.106   12.77   4.00       ATOM   655   HB1   TRP   366   0.919   −7.621   −21.982   0.00   0.00   0.053   0.00   0.00       ATOM   656   HB2   TRP   366   0.358   −9.256   −21.798   0.00   0.00   0.053   0.00   0.00       ATOM   657   CG   TRP   366   0.948   −8.335   −20.028   0.00   0.00   0.000   7.26   0.60       ATOM   658   CD1   TRP   366   1.466   −7.357   −19.241   0.00   0.00   −0.177   10.80   0.60       ATOM   659   HD1   TRP   366   1.461   −6.293   −19.480   0.00   0.00   0.127   0.00   0.00       ATOM   660   CD2   TRP   366   1.154   −9.572   −19.337   0.00   0.00   0.000   6.80   0.60       ATOM   661   NE1   TRP   366   1.998   −7.907   −18.099   0.00   0.00   −0.292   9.00   −17.40       ATOM   662   HE1   TRP   366   2.459   −7.389   −17.338   0.00   0.00   0.393   0.00   0.00       ATOM   663   CE2   TRP   366   1.809   −9.270   −18.148   0.00   0.00   −0.050   6.80   0.60       ATOM   664   CE3   TRP   366   0.825   −10.856   −19.666   0.00   0.00   −0.127   10.80   0.60       ATOM   665   HE3   TRP   366   0.310   −11.092   −20.597   0.00   0.00   0.127   0.00   0.00       ATOM   666   CZ2   TRP   366   2.148   −10.253   −17.270   0.00   0.00   −0.127   10.80   0.60       ATOM   667   HZ2   TRP   366   2.661   −10.020   −16.337   0.00   0.00   0.127   0.00   0.00       ATOM   668   CZ3   TRP   366   1.174   −11.839   −18.767   0.00   0.00   −0.127   10.80   0.60       ATOM   669   HZ3   TRP   366   0.927   −12.876   −18.993   0.00   0.00   0.127   0.00   0.00       ATOM   670   CH2   TRP   366   1.824   −11.548   −17.594   0.00   0.00   −0.127   10.80   0.60       ATOM   671   HH2   TRP   366   2.087   −12.355   −16.910   0.00   0.00   0.127   0.00   0.00       ATOM   672   N   VAL   367   −2.473   −9.053   −19.722   0.00   0.00   −0.650   9.00   −17.40       ATOM   673   HN   VAL   367   −2.740   −9.677   −20.496   0.00   0.00   0.439   0.00   0.00       ATOM   674   CA   VAL   367   −2.958   −9.243   −18.397   0.00   0.00   0.158   9.40   4.00       ATOM   675   HA   VAL   367   −2.673   −8.365   −17.818   0.00   0.00   0.053   0.00   0.00       ATOM   676   C   VAL   367   −2.317   −10.487   −17.861   0.00   0.00   0.396   9.82   4.00       ATOM   677   O   VAL   367   −2.369   −11.557   −18.468   0.00   0.00   −0.396   8.17   −17.40       ATOM   678   CB   VAL   367   −4.462   −9.327   −18.328   0.00   0.00   −0.053   9.40   4.00       ATOM   679   HB   VAL   367   −4.918   −8.573   −18.970   0.00   0.00   0.053   0.00   0.00       ATOM   680   CG1   VAL   367   −4.947   −10.709   −18.787   0.00   0.00   −0.159   16.15   4.00       ATOM   681   HG11   VAL   367   −6.035   −10.750   −18.730   0.00   0.00   0.053   0.00   0.00       ATOM   682   HG12   VAL   367   −4.631   −10.883   −19.816   0.00   0.00   0.053   0.00   0.00       ATOM   683   HG13   VAL   367   −4.521   −11.477   −18.142   0.00   0.00   0.053   0.00   0.00       ATOM   684   CG2   VAL   367   −4.904   −8.914   −16.921   0.00   0.00   −0.159   16.15   4.00       ATOM   685   HG21   VAL   367   −5.990   −8.968   −16.850   0.00   0.00   0.053   0.00   0.00       ATOM   686   HG22   VAL   367   −4.459   −9.586   −16.188   0.00   0.00   0.053   0.00   0.00       ATOM   687   HG23   VAL   367   −4.578   −7.893   −16.722   0.00   0.00   0.053   0.00   0.00       ATOM   688   N   HIS   368   −1.642   −10.345   −16.705   0.00   0.00   −0.650   9.00   −17.40       ATOM   689   HN   HIS   368   −1.581   −9.409   −16.278   0.00   0.00   0.439   0.00   0.00       ATOM   690   CA   HIS   368   −1.006   −11.446   −16.046   0.00   0.00   0.158   9.40   4.00       ATOM   691   HA   HIS   368   −0.772   −12.161   −16.834   0.00   0.00   0.053   0.00   0.00       ATOM   692   C   HIS   368   −2.004   −11.956   −15.074   0.00   0.00   0.396   9.82   4.00       ATOM   693   O   HIS   368   −2.461   −11.217   −14.205   0.00   0.00   −0.396   8.17   −17.40       ATOM   694   CB   HIS   368   0.203   −11.031   −15.192   0.00   0.00   −0.106   12.77   4.00       ATOM   695   HB1   HIS   368   0.274   −9.954   −15.041   0.00   0.00   0.053   0.00   0.00       ATOM   696   HB2   HIS   368   1.158   −11.326   −15.626   0.00   0.00   0.053   0.00   0.00       ATOM   697   CG   HIS   368   0.189   −11.628   −13.813   0.00   0.00   0.241   7.26   0.60       ATOM   698   ND1   HIS   368   −0.014   −12.962   −13.539   0.00   0.00   −0.481   9.25   −17.40       ATOM   699   CD2   HIS   368   0.364   −11.024   −12.604   0.00   0.00   −0.177   10.80   0.60       ATOM   700   HD2   HIS   368   0.548   −9.959   −12.463   0.00   0.00   0.127   0.00   0.00       ATOM   701   CE1   HIS   368   0.049   −13.099   −12.190   0.00   0.00   0.064   10.80   0.60       ATOM   702   HE1   HIS   368   −0.074   −14.049   −11.670   0.00   0.00   0.127   0.00   0.00       ATOM   703   NE2   HIS   368   0.276   −11.950   −11.580   0.00   0.00   −0.292   9.25   −17.40       ATOM   704   HE2   HIS   368   0.367   −11.781   −10.568   0.00   0.00   0.393   0.00   0.00       ATOM   705   N   TYR   369   −2.379   −13.240   −15.183   0.00   0.00   −0.650   9.00   −17.40       ATOM   706   HN   TYR   369   −1.970   −13.866   −15.891   0.00   0.00   0.439   0.00   0.00       ATOM   707   CA   TYR   369   −3.376   −13.694   −14.265   0.00   0.00   0.158   9.40   4.00       ATOM   708   HA   TYR   369   −3.646   −12.873   −13.600   0.00   0.00   0.053   0.00   0.00       ATOM   709   C   TYR   369   −2.824   −14.831   −13.472   0.00   0.00   0.396   9.82   4.00       ATOM   710   O   TYR   369   −2.335   −15.816   −14.024   0.00   0.00   −0.396   8.17   −17.40       ATOM   711   CB   TYR   369   −4.662   −14.140   −14.988   0.00   0.00   −0.106   12.77   4.00       ATOM   712   HB1   TYR   369   −4.449   −14.978   −15.652   0.00   0.00   0.053   0.00   0.00       ATOM   713   HB2   TYR   369   −5.066   −13.318   −15.579   0.00   0.00   0.053   0.00   0.00       ATOM   714   CG   TYR   369   −5.689   −14.565   −13.996   0.00   0.00   0.000   7.26   0.60       ATOM   715   CD1   TYR   369   −6.254   −13.646   −13.142   0.00   0.00   −0.127   10.80   0.60       ATOM   716   HD1   TYR   369   −5.938   −12.604   −13.186   0.00   0.00   0.127   0.00   0.00       ATOM   717   CD2   TYR   369   −6.118   −15.871   −13.950   0.00   0.00   −0.127   10.80   0.60       ATOM   718   HD2   TYR   369   −5.694   −16.604   −14.637   0.00   0.00   0.127   0.00   0.00       ATOM   719   CE1   TYR   369   −7.213   −14.029   −12.234   0.00   0.00   −0.127   10.80   0.60       ATOM   720   HE1   TYR   369   −7.646   −13.295   −11.555   0.00   0.00   0.127   0.00   0.00       ATOM   721   CE2   TYR   369   −7.077   −16.259   −13.045   0.00   0.00   −0.127   10.80   0.60       ATOM   722   HE2   TYR   369   −7.404   −17.298   −13.010   0.00   0.00   0.127   0.00   0.00       ATOM   723   CZ   TYR   369   −7.624   −15.339   −12.184   0.00   0.00   0.027   7.26   0.60       ATOM   724   OH   TYR   369   −8.609   −15.742   −11.259   0.00   0.00   −0.451   10.94   −17.40       ATOM   725   HH   TYR   369   −9.127   −14.916   −10.926   0.00   0.00   0.424   0.00   0.00       ATOM   726   N   GLN   370   −2.875   −14.699   −12.131   0.00   0.00   −0.650   9.00   −17.40       ATOM   727   HN   GLN   370   −3.249   −13.830   −11.724   0.00   0.00   0.439   0.00   0.00       ATOM   728   CA   GLN   370   −2.420   −15.741   −11.259   0.00   0.00   0.158   9.40   4.00       ATOM   729   HA   GLN   370   −1.593   −16.212   −11.790   0.00   0.00   0.053   0.00   0.00       ATOM   730   C   GLN   370   −3.599   −16.636   −11.079   0.00   0.00   0.396   9.82   4.00       ATOM   731   O   GLN   370   −4.641   −16.421   −11.695   0.00   0.00   −0.396   8.17   −17.40       ATOM   732   CB   GLN   370   −2.016   −15.244   −9.856   0.00   0.00   −0.106   12.77   4.00       ATOM   733   HB1   GLN   370   −2.917   −14.924   −9.332   0.00   0.00   0.053   0.00   0.00       ATOM   734   HB2   GLN   370   −1.325   −14.409   −9.973   0.00   0.00   0.053   0.00   0.00       ATOM   735   CG   GLN   370   −1.325   −16.308   −8.995   0.00   0.00   −0.106   12.77   4.00       ATOM   736   HG1   GLN   370   −0.299   −16.428   −9.344   0.00   0.00   0.053   0.00   0.00       ATOM   737   HG2   GLN   370   −1.870   −17.247   −9.096   0.00   0.00   0.053   0.00   0.00       ATOM   738   CD   GLN   370   −1.337   −15.845   −7.545   0.00   0.00   0.396   9.82   4.00       ATOM   739   OE1   GLN   370   −1.929   −14.819   −7.212   0.00   0.00   −0.396   8.17   −17.40       ATOM   740   NE2   GLN   370   −0.670   −16.627   −6.654   0.00   0.00   −0.879   13.25   −17.40       ATOM   741   HE21   GLN   370   −0.188   −17.478   −6.976   0.00   0.00   0.439   0.00   0.00       ATOM   742   HE22   GLN   370   −0.647   −16.368   −5.657   0.00   0.00   0.439   0.00   0.00       ATOM   743   N   CYS   371   −3.472   −17.658   −10.208   0.00   0.00   −0.650   9.00   −17.40       ATOM   744   HN   CYS   371   −2.582   −17.767   −9.700   0.00   0.00   0.439   0.00   0.00       ATOM   745   CA   CYS   371   −4.525   −18.599   −9.960   0.00   0.00   0.158   9.40   4.00       ATOM   746   HA   CYS   371   −4.140   −19.450   −9.398   0.00   0.00   0.053   0.00   0.00       ATOM   747   C   CYS   371   −5.091   −19.089   −11.258   0.00   0.00   0.396   9.82   4.00       ATOM   748   O   CYS   371   −4.542   −18.870   −12.335   0.00   0.00   −0.396   8.17   −17.40       ATOM   749   CB   CYS   371   −5.667   −18.012   −9.115   0.00   0.00   −0.041   12.77   4.00       ATOM   750   HB1   CYS   371   −6.480   −18.726   −8.984   0.00   0.00   0.053   0.00   0.00       ATOM   751   HB2   CYS   371   −6.093   −17.121   −9.577   0.00   0.00   0.053   0.00   0.00       ATOM   752   SG   CYS   371   −5.099   −17.536   −7.456   0.00   0.00   −0.255   19.93   −6.40       ATOM   753   HG   CYS   371   −4.628   −16.282   −7.487   0.00   0.00   0.190   0.00   0.00       ATOM   754   N   MET   372   −6.186   −19.859   −11.188   0.00   0.00   −0.650   9.00   −17.40       ATOM   755   HN   MET   372   −6.624   −20.085   −10.284   0.00   0.00   0.439   0.00   0.00       ATOM   756   CA   MET   372   −6.723   −20.355   −12.418   0.00   0.00   0.158   9.40   4.00       ATOM   757   HA   MET   372   −6.234   −19.834   −13.241   0.00   0.00   0.053   0.00   0.00       ATOM   758   C   MET   372   −8.193   −20.091   −12.430   0.00   0.00   0.396   9.82   4.00       ATOM   759   O   MET   372   −8.972   −20.827   −11.827   0.00   0.00   −0.396   8.17   −17.40       ATOM   760   CB   MET   372   −6.523   −21.869   −12.596   0.00   0.00   −0.106   12.77   4.00       ATOM   761   HB1   MET   372   −7.001   −22.468   −11.821   0.00   0.00   0.053   0.00   0.00       ATOM   762   HB2   MET   372   −5.477   −22.177   −12.584   0.00   0.00   0.053   0.00   0.00       ATOM   763   CG   MET   372   −7.079   −22.411   −13.913   0.00   0.00   −0.041   12.77   4.00       ATOM   764   HG1   MET   372   −6.602   −21.874   −14.732   0.00   0.00   0.053   0.00   0.00       ATOM   765   HG2   MET   372   −8.157   −22.247   −13.922   0.00   0.00   0.053   0.00   0.00       ATOM   766   SD   MET   372   −6.790   −24.186   −14.177   0.00   0.00   −0.130   16.39   −6.40       ATOM   767   CE   MET   372   −7.914   −24.727   −12.857   0.00   0.00   −0.094   16.15   4.00       ATOM   768   HE1   MET   372   −7.920   −25.816   −12.808   0.00   0.00   0.053   0.00   0.00       ATOM   769   HE2   MET   372   −7.576   −24.322   −11.903   0.00   0.00   0.053   0.00   0.00       ATOM   770   HE3   MET   372   −8.922   −24.368   −13.067   0.00   0.00   0.053   0.00   0.00       ATOM   771   N   LEU   373   −8.604   −19.008   −13.116   0.00   0.00   −0.650   9.00   −17.40       ATOM   772   HN   LEU   373   −7.906   −18.394   −13.559   0.00   0.00   0.439   0.00   0.00       ATOM   773   CA   LEU   373   −9.998   −18.696   −13.240   0.00   0.00   0.158   9.40   4.00       ATOM   774   HA   LEU   373   −10.532   −19.636   −13.103   0.00   0.00   0.053   0.00   0.00       ATOM   775   C   LEU   373   −10.176   −18.128   −14.612   0.00   0.00   0.396   9.82   4.00       ATOM   776   O   LEU   373   −9.200   −17.914   −15.328   0.00   0.00   −0.396   8.17   −17.40       ATOM   777   CB   LEU   373   −10.504   −17.643   −12.238   0.00   0.00   −0.106   12.77   4.00       ATOM   778   HB1   LEU   373   −11.535   −17.396   −12.492   0.00   0.00   0.053   0.00   0.00       ATOM   779   HB2   LEU   373   −9.868   −16.762   −12.317   0.00   0.00   0.053   0.00   0.00       ATOM   780   CG   LEU   373   −10.482   −18.108   −10.767   0.00   0.00   −0.053   9.40   4.00       ATOM   781   HG   LEU   373   −11.000   −19.058   −10.634   0.00   0.00   0.053   0.00   0.00       ATOM   782   CD1   LEU   373   −9.048   −18.302   −10.250   0.00   0.00   −0.159   16.15   4.00       ATOM   783   HD11   LEU   373   −9.077   −18.630   −9.211   0.00   0.00   0.053   0.00   0.00       ATOM   784   HD12   LEU   373   −8.542   −19.055   −10.854   0.00   0.00   0.053   0.00   0.00       ATOM   785   HD13   LEU   373   −8.506   −17.359   −10.318   0.00   0.00   0.053   0.00   0.00       ATOM   786   CD2   LEU   373   −11.314   −17.172   −9.875   0.00   0.00   −0.159   16.15   4.00       ATOM   787   HD21   LEU   373   −11.279   −17.526   −8.845   0.00   0.00   0.053   0.00   0.00       ATOM   788   HD22   LEU   373   −10.906   −16.163   −9.926   0.00   0.00   0.053   0.00   0.00       ATOM   789   HD23   LEU   373   −12.348   −17.163   −10.221   0.00   0.00   0.053   0.00   0.00       ATOM   790   N   ARG   374   −11.438   −17.890   −15.032   0.00   0.00   −0.650   9.00   −17.40       ATOM   791   HN   ARG   374   −12.238   −18.103   −14.420   0.00   0.00   0.439   0.00   0.00       ATOM   792   CA   ARG   374   −11.653   −17.337   −16.339   0.00   0.00   0.158   9.40   4.00       ATOM   793   HA   ARG   374   −10.681   −17.105   −16.775   0.00   0.00   0.053   0.00   0.00       ATOM   794   C   ARG   374   −12.477   −16.095   −16.192   0.00   0.00   0.396   9.82   4.00       ATOM   795   O   ARG   374   −13.170   −15.925   −15.190   0.00   0.00   −0.396   8.17   −17.40       ATOM   796   CB   ARG   374   −12.414   −18.272   −17.295   0.00   0.00   −0.106   12.77   4.00       ATOM   797   HB1   ARG   374   −11.917   −19.228   −17.460   0.00   0.00   0.053   0.00   0.00       ATOM   798   HB2   ARG   374   −12.559   −17.855   −18.292   0.00   0.00   0.053   0.00   0.00       ATOM   799   CG   ARG   374   −13.819   −18.635   −16.810   0.00   0.00   −0.106   12.77   4.00       ATOM   800   HG1   ARG   374   −14.458   −17.769   −16.637   0.00   0.00   0.053   0.00   0.00       ATOM   801   HG2   ARG   374   −13.827   −19.186   −15.869   0.00   0.00   0.053   0.00   0.00       ATOM   802   CD   ARG   374   −14.598   −19.514   −17.792   0.00   0.00   0.374   12.77   4.00       ATOM   803   HD1   ARG   374   −14.546   −19.041   −18.773   0.00   0.00   0.053   0.00   0.00       ATOM   804   HD2   ARG   374   −15.627   −19.575   −17.438   0.00   0.00   0.053   0.00   0.00       ATOM   805   NE   ARG   374   −13.954   −20.857   −17.807   0.00   0.00   −0.819   9.00   −24.67       ATOM   806   HE   ARG   374   −13.053   −21.003   −17.329   0.00   0.00   0.407   0.00   0.00       ATOM   807   CZ   ARG   374   −14.559   −21.894   −18.455   0.00   0.00   0.796   6.95   4.00       ATOM   808   NH1   ARG   374   −15.748   −21.699   −19.096   0.00   0.00   −0.746   9.00   −24.67       ATOM   809   HH11   ARG   374   −16.204   −22.483   −19.585   0.00   0.00   0.407   0.00   0.00       ATOM   810   HH12   ARG   374   −16.189   −20.768   −19.091   0.00   0.00   0.407   0.00   0.00       ATOM   811   NH2   ARG   374   −13.976   −23.129   −18.462   0.00   0.00   −0.746   9.00   −24.67       ATOM   812   HH21   ARG   374   −14.433   −23.912   −18.951   0.00   0.00   0.407   0.00   0.00       ATOM   813   HH22   ARG   374   −13.079   −23.278   −17.978   0.00   0.00   0.407   0.00   0.00       ATOM   814   N   VAL   375   −12.403   −15.187   −17.194   0.00   0.00   −0.650   9.00   −17.40       ATOM   815   HN   VAL   375   −11.787   −15.376   −17.997   0.00   0.00   0.439   0.00   0.00       ATOM   816   CA   VAL   375   −13.162   −13.965   −17.167   0.00   0.00   0.158   9.40   4.00       ATOM   817   HA   VAL   375   −14.215   −14.195   −17.333   0.00   0.00   0.053   0.00   0.00       ATOM   818   C   VAL   375   −12.662   −13.050   −18.253   0.00   0.00   0.396   9.82   4.00       ATOM   819   O   VAL   375   −13.367   −12.786   −19.225   0.00   0.00   −0.396   8.17   −17.40       ATOM   820   CB   VAL   375   −13.105   −13.263   −15.831   0.00   0.00   −0.053   9.40   4.00       ATOM   821   HB   VAL   375   −13.643   −13.836   −15.076   0.00   0.00   0.053   0.00   0.00       ATOM   822   CG1   VAL   375   −11.645   −13.100   −15.370   0.00   0.00   −0.159   16.15   4.00       ATOM   823   HG11   VAL   375   −11.622   −12.592   −14.406   0.00   0.00   0.053   0.00   0.00       ATOM   824   HG12   VAL   375   −11.182   −14.082   −15.274   0.00   0.00   0.053   0.00   0.00       ATOM   825   HG13   VAL   375   −11.096   −12.510   −16.104   0.00   0.00   0.053   0.00   0.00       ATOM   826   CG2   VAL   375   −13.878   −11.941   −15.952   0.00   0.00   −0.159   16.15   4.00       ATOM   827   HG21   VAL   375   −13.851   −11.415   −14.998   0.00   0.00   0.053   0.00   0.00       ATOM   828   HG22   VAL   375   −13.419   −11.320   −16.722   0.00   0.00   0.053   0.00   0.00       ATOM   829   HG23   VAL   375   −14.913   −12.148   −16.223   0.00   0.00   0.053   0.00   0.00       ATOM   830   N   LEU   376   −11.418   −12.556   −18.118   0.00   0.00   −0.650   9.00   −17.40       ATOM   831   HN   LEU   376   −10.876   −12.842   −17.290   0.00   0.00   0.439   0.00   0.00       ATOM   832   CA   LEU   376   −10.794   −11.657   −19.049   0.00   0.00   0.158   9.40   4.00       ATOM   833   HA   LEU   376   −11.480   −10.817   −19.159   0.00   0.00   0.053   0.00   0.00       ATOM   834   C   LEU   376   −10.621   −12.434   −20.316   0.00   0.00   0.396   9.82   4.00       ATOM   835   O   LEU   376   −10.578   −11.885   −21.416   0.00   0.00   −0.396   8.17   −17.40       ATOM   836   CB   LEU   376   −9.439   −11.136   −18.520   0.00   0.00   −0.106   12.77   4.00       ATOM   837   HB1   LEU   376   −8.727   −11.960   −18.561   0.00   0.00   0.053   0.00   0.00       ATOM   838   HB2   LEU   376   −9.590   −10.798   −17.495   0.00   0.00   0.053   0.00   0.00       ATOM   839   CG   LEU   376   −8.806   −9.956   −19.294   0.00   0.00   −0.053   9.40   4.00       ATOM   840   HG   LEU   376   −9.524   −9.144   −19.410   0.00   0.00   0.053   0.00   0.00       ATOM   841   CD1   LEU   376   −7.581   −9.414   −18.544   0.00   0.00   −0.159   16.15   4.00       ATOM   842   HD11   LEU   376   −7.149   −8.584   −19.104   0.00   0.00   0.053   0.00   0.00       ATOM   843   HD12   LEU   376   −7.884   −9.067   −17.556   0.00   0.00   0.053   0.00   0.00       ATOM   844   HD13   LEU   376   −6.839   −10.206   −18.439   0.00   0.00   0.053   0.00   0.00       ATOM   845   CD2   LEU   376   −8.448   −10.313   −20.743   0.00   0.00   −0.159   16.15   4.00       ATOM   846   HD21   LEU   376   −8.008   −9.445   −21.234   0.00   0.00   0.053   0.00   0.00       ATOM   847   HD22   LEU   376   −7.732   −11.135   −20.749   0.00   0.00   0.053   0.00   0.00       ATOM   848   HD23   LEU   376   −9.349   −10.613   −21.277   0.00   0.00   0.053   0.00   0.00       ATOM   849   N   ASP   377   −10.588   −13.769   −20.171   0.00   0.00   −0.650   9.00   −17.40       ATOM   850   HN   ASP   377   −10.739   −14.152   −19.227   0.00   0.00   0.439   0.00   0.00       ATOM   851   CA   ASP   377   −10.358   −14.698   −21.236   0.00   0.00   0.158   9.40   4.00       ATOM   852   HA   ASP   377   −9.338   −14.566   −21.597   0.00   0.00   0.053   0.00   0.00       ATOM   853   C   ASP   377   −11.336   −14.419   −22.329   0.00   0.00   0.396   9.82   4.00       ATOM   854   O   ASP   377   −11.073   −14.753   −23.483   0.00   0.00   −0.396   8.17   −17.40       ATOM   855   CB   ASP   377   −10.556   −16.160   −20.794   0.00   0.00   −0.336   12.77   4.00       ATOM   856   HB1   ASP   377   −11.621   −16.344   −20.653   0.00   0.00   0.053   0.00   0.00       ATOM   857   HB2   ASP   377   −10.021   −16.321   −19.858   0.00   0.00   0.053   0.00   0.00       ATOM   858   CG   ASP   377   −10.005   −17.081   −21.876   0.00   0.00   0.297   9.82   4.00       ATOM   859   OD1   ASP   377   −9.405   −16.560   −22.854   0.00   0.00   −0.534   8.17   −18.95       ATOM   860   OD2   ASP   377   −10.174   −18.320   −21.735   0.00   0.00   −0.534   8.17   −18.95       ATOM   861   N   SER   378   −12.490   −13.808   −21.990   0.00   0.00   −0.650   9.00   −17.40       ATOM   862   HN   SER   378   −12.653   −13.542   −21.008   0.00   0.00   0.439   0.00   0.00       ATOM   863   CA   SER   378   −13.494   −13.523   −22.976   0.00   0.00   0.158   9.40   4.00       ATOM   864   HA   SER   378   −13.891   −14.475   −23.329   0.00   0.00   0.053   0.00   0.00       ATOM   865   C   SER   378   −12.838   −12.766   −24.086   0.00   0.00   0.396   9.82   4.00       ATOM   866   O   SER   378   −13.025   −13.098   −25.256   0.00   0.00   −0.396   8.17   −17.40       ATOM   867   CB   SER   378   −14.634   −12.647   −22.428   0.00   0.00   0.007   12.77   4.00       ATOM   868   HB1   SER   378   −14.238   −11.694   −22.078   0.00   0.00   0.053   0.00   0.00       ATOM   869   HB2   SER   378   −15.126   −13.151   −21.596   0.00   0.00   0.053   0.00   0.00       ATOM   870   OG   SER   378   −15.591   −12.400   −23.447   0.00   0.00   −0.537   11.04   −17.40       ATOM   871   HG   SER   378   −15.654   −11.387   −23.621   0.00   0.00   0.424   0.00   0.00       ATOM   872   N   PHE   379   −12.032   −11.739   −23.760   0.00   0.00   −0.650   9.00   −17.40       ATOM   873   HN   PHE   379   −11.924   −11.433   −22.782   0.00   0.00   0.439   0.00   0.00       ATOM   874   CA   PHE   379   −11.331   −11.088   −24.825   0.00   0.00   0.158   9.40   4.00       ATOM   875   HA   PHE   379   −11.072   −11.857   −25.553   0.00   0.00   0.053   0.00   0.00       ATOM   876   C   PHE   379   −10.117   −10.458   −24.228   0.00   0.00   0.396   9.82   4.00       ATOM   877   O   PHE   379   −10.180   −9.902   −23.133   0.00   0.00   −0.396   8.17   −17.40       ATOM   878   CB   PHE   379   −12.134   −9.973   −25.521   0.00   0.00   −0.106   12.77   4.00       ATOM   879   HB1   PHE   379   −13.111   −10.381   −25.779   0.00   0.00   0.053   0.00   0.00       ATOM   880   HB2   PHE   379   −11.582   −9.676   −26.413   0.00   0.00   0.053   0.00   0.00       ATOM   881   CG   PHE   379   −12.258   −8.842   −24.563   0.00   0.00   0.000   7.26   0.60       ATOM   882   CD1   PHE   379   −13.220   −8.841   −23.580   0.00   0.00   −0.127   10.80   0.60       ATOM   883   HD1   PHE   379   −13.910   −9.680   −23.495   0.00   0.00   0.127   0.00   0.00       ATOM   884   CD2   PHE   379   −11.393   −7.776   −24.656   0.00   0.00   −0.127   10.80   0.60       ATOM   885   HD2   PHE   379   −10.627   −7.771   −25.432   0.00   0.00   0.127   0.00   0.00       ATOM   886   CE1   PHE   379   −13.314   −7.785   −22.704   0.00   0.00   −0.127   10.80   0.60       ATOM   887   HE1   PHE   379   −14.079   −7.788   −21.928   0.00   0.00   0.127   0.00   0.00       ATOM   888   CE2   PHE   379   −11.481   −6.719   −23.785   0.00   0.00   −0.127   10.80   0.60       ATOM   889   HE2   PHE   379   −10.791   −5.880   −23.869   0.00   0.00   0.127   0.00   0.00       ATOM   890   CZ   PHE   379   −12.444   −6.726   −22.807   0.00   0.00   −0.127   10.80   0.60       ATOM   891   HZ   PHE   379   −12.519   −5.890   −22.111   0.00   0.00   0.127   0.00   0.00       ATOM   892   N   GLY   380   −8.962   −10.556   −24.920   0.00   0.00   −0.650   9.00   −17.40       ATOM   893   HN   GLY   380   −8.915   −11.094   −25.797   0.00   0.00   0.439   0.00   0.00       ATOM   894   CA   GLY   380   −7.802   −9.890   −24.400   0.00   0.00   0.105   9.40   4.00       ATOM   895   HA1   GLY   380   −7.968   −9.571   −23.371   0.00   0.00   0.053   0.00   0.00       ATOM   896   HA2   GLY   380   −7.563   −9.008   −24.994   0.00   0.00   0.053   0.00   0.00       ATOM   897   C   GLY   380   −6.609   −10.803   −24.419   0.00   0.00   0.396   9.82   4.00       ATOM   898   O   GLY   380   −6.712   −11.959   −24.827   0.00   0.00   −0.396   8.17   −17.40       ATOM   899   N   THR   381   −5.433   −10.282   −23.978   0.00   0.00   −0.650   9.00   −17.40       ATOM   900   HN   THR   381   −5.395   −9.298   −23.676   0.00   0.00   0.439   0.00   0.00       ATOM   901   CA   THR   381   −4.240   −11.088   −23.927   0.00   0.00   0.158   9.40   4.00       ATOM   902   HA   THR   381   −4.408   −11.947   −24.577   0.00   0.00   0.053   0.00   0.00       ATOM   903   C   THR   381   −4.050   −11.498   −22.501   0.00   0.00   0.396   9.82   4.00       ATOM   904   O   THR   381   −3.900   −10.645   −21.626   0.00   0.00   −0.396   8.17   −17.40       ATOM   905   CB   THR   381   −3.000   −10.356   −24.350   0.00   0.00   0.060   9.40   4.00       ATOM   906   HB   THR   381   −2.857   −9.503   −23.687   0.00   0.00   0.053   0.00   0.00       ATOM   907   OG1   THR   381   −3.140   −9.889   −25.685   0.00   0.00   −0.537   11.04   −17.40       ATOM   908   HG1   THR   381   −2.855   −8.901   −25.735   0.00   0.00   0.424   0.00   0.00       ATOM   909   CG2   THR   381   −1.805   −11.318   −24.249   0.00   0.00   −0.159   16.15   4.00       ATOM   910   HG21   THR   381   −0.895   −10.801   −24.553   0.00   0.00   0.053   0.00   0.00       ATOM   911   HG22   THR   381   −1.700   −11.661   −23.220   0.00   0.00   0.053   0.00   0.00       ATOM   912   HG23   THR   381   −1.971   −12.175   −24.902   0.00   0.00   0.053   0.00   0.00       ATOM   913   N   GLU   382   −4.053   −12.821   −22.219   0.00   0.00   −0.650   9.00   −17.40       ATOM   914   HN   GLU   382   −4.125   −13.529   −22.964   0.00   0.00   0.439   0.00   0.00       ATOM   915   CA   GLU   382   −3.951   −13.197   −20.834   0.00   0.00   0.158   9.40   4.00       ATOM   916   HA   GLU   382   −3.581   −12.365   −20.235   0.00   0.00   0.053   0.00   0.00       ATOM   917   C   GLU   382   −3.007   −14.352   −20.665   0.00   0.00   0.396   9.82   4.00       ATOM   918   O   GLU   382   −3.421   −15.503   −20.789   0.00   0.00   −0.396   8.17   −17.40       ATOM   919   CB   GLU   382   −5.278   −13.718   −20.255   0.00   0.00   −0.106   12.77   4.00       ATOM   920   HB1   GLU   382   −5.159   −13.834   −19.178   0.00   0.00   0.053   0.00   0.00       ATOM   921   HB2   GLU   382   −5.502   −14.677   −20.722   0.00   0.00   0.053   0.00   0.00       ATOM   922   CG   GLU   382   −6.473   −12.797   −20.492   0.00   0.00   −0.336   12.77   4.00       ATOM   923   HG1   GLU   382   −6.087   −11.779   −20.431   0.00   0.00   0.053   0.00   0.00       ATOM   924   HG2   GLU   382   −7.189   −13.022   −19.702   0.00   0.00   0.053   0.00   0.00       ATOM   925   CD   GLU   382   −7.003   −13.141   −21.879   0.00   0.00   0.297   9.82   4.00       ATOM   926   OE1   GLU   382   −6.405   −14.042   −22.526   0.00   0.00   −0.534   8.17   −18.95       ATOM   927   OE2   GLU   382   −8.010   −12.520   −22.310   0.00   0.00   −0.534   8.17   −18.95       ATOM   928   N   PRO   383   −1.752   −14.107   −20.406   0.00   0.00   −0.422   9.00   −17.40       ATOM   929   CA   PRO   383   −0.921   −15.252   −20.115   0.00   0.00   0.158   9.40   4.00       ATOM   930   HA   PRO   383   −1.232   −16.155   −20.640   0.00   0.00   0.053   0.00   0.00       ATOM   931   CD   PRO   383   −1.071   −13.197   −21.314   0.00   0.00   0.105   12.77   4.00       ATOM   932   HD1   PRO   383   −1.343   −12.199   −20.971   0.00   0.00   0.053   0.00   0.00       ATOM   933   HD2   PRO   383   −1.461   −13.438   −22.303   0.00   0.00   0.053   0.00   0.00       ATOM   934   C   PRO   383   −0.908   −15.623   −18.655   0.00   0.00   0.396   9.82   4.00       ATOM   935   O   PRO   383   −1.325   −14.810   −17.832   0.00   0.00   −0.396   8.17   −17.40       ATOM   936   CB   PRO   383   0.448   −14.994   −20.749   0.00   0.00   −0.106   12.77   4.00       ATOM   937   HB1   PRO   383   0.496   −15.678   −21.596   0.00   0.00   0.053   0.00   0.00       ATOM   938   HB2   PRO   383   1.167   −15.221   −19.962   0.00   0.00   0.053   0.00   0.00       ATOM   939   CG   PRO   383   0.421   −13.514   −21.152   0.00   0.00   −0.106   12.77   4.00       ATOM   940   HG1   PRO   383   0.989   −13.481   −22.082   0.00   0.00   0.053   0.00   0.00       ATOM   941   HG2   PRO   383   0.899   −13.002   −20.317   0.00   0.00   0.053   0.00   0.00       ATOM   942   N   GLU   384   −0.449   −16.856   −18.323   0.00   0.00   −0.650   9.00   −17.40       ATOM   943   HN   GLU   384   −0.120   −17.477   −19.076   0.00   0.00   0.439   0.00   0.00       ATOM   944   CA   GLU   384   −0.400   −17.338   −16.961   0.00   0.00   0.158   9.40   4.00       ATOM   945   HA   GLU   384   −0.368   −16.475   −16.296   0.00   0.00   0.053   0.00   0.00       ATOM   946   C   GLU   384   0.841   −18.179   −16.805   0.00   0.00   0.396   9.82   4.00       ATOM   947   O   GLU   384   1.652   −18.264   −17.725   0.00   0.00   −0.396   8.17   −17.40       ATOM   948   CB   GLU   384   −1.596   −18.226   −16.577   0.00   0.00   −0.106   12.77   4.00       ATOM   949   HB1   GLU   384   −1.501   −18.677   −15.589   0.00   0.00   0.053   0.00   0.00       ATOM   950   HB2   GLU   384   −1.752   −19.061   −17.260   0.00   0.00   0.053   0.00   0.00       ATOM   951   CG   GLU   384   −2.928   −17.474   −16.550   0.00   0.00   −0.336   12.77   4.00       ATOM   952   HG1   GLU   384   −3.107   −17.073   −17.548   0.00   0.00   0.053   0.00   0.00       ATOM   953   HG2   GLU   384   −2.846   −16.672   −15.816   0.00   0.00   0.053   0.00   0.00       ATOM   954   CD   GLU   384   −4.016   −18.462   −16.157   0.00   0.00   0.297   9.82   4.00       ATOM   955   OE1   GLU   384   −3.681   −19.661   −15.953   0.00   0.00   −0.534   8.17   −18.95       ATOM   956   OE2   GLU   384   −5.197   −18.034   −16.053   0.00   0.00   −0.534   8.17   −18.95       ATOM   957   N   PHE   385   1.040   −18.809   −15.618   0.00   0.00   −0.650   9.00   −17.40       ATOM   958   HN   PHE   385   0.341   −18.719   −14.867   0.00   0.00   0.439   0.00   0.00       ATOM   959   CA   PHE   385   2.223   −19.603   −15.402   0.00   0.00   0.158   9.40   4.00       ATOM   960   HA   PHE   385   2.582   −20.017   −16.344   0.00   0.00   0.053   0.00   0.00       ATOM   961   C   PHE   385   1.930   −20.738   −14.467   0.00   0.00   0.396   9.82   4.00       ATOM   962   O   PHE   385   0.823   −21.274   −14.437   0.00   0.00   −0.396   8.17   −17.40       ATOM   963   CB   PHE   385   3.384   −18.783   −14.803   0.00   0.00   −0.106   12.77   4.00       ATOM   964   HB1   PHE   385   3.617   −17.962   −15.481   0.00   0.00   0.053   0.00   0.00       ATOM   965   HB2   PHE   385   4.250   −19.436   −14.689   0.00   0.00   0.053   0.00   0.00       ATOM   966   CG   PHE   385   2.958   −18.252   −13.474   0.00   0.00   0.000   7.26   0.60       ATOM   967   CD1   PHE   385   2.027   −17.241   −13.397   0.00   0.00   −0.127   10.80   0.60       ATOM   968   HD1   PHE   385   1.598   −16.832   −14.312   0.00   0.00   0.127   0.00   0.00       ATOM   969   CD2   PHE   385   3.505   −18.737   −12.307   0.00   0.00   −0.127   10.80   0.60       ATOM   970   HD2   PHE   385   4.258   −19.524   −12.352   0.00   0.00   0.127   0.00   0.00       ATOM   971   CE1   PHE   385   1.632   −16.741   −12.178   0.00   0.00   −0.127   10.80   0.60       ATOM   972   HE1   PHE   385   0.888   −15.946   −12.132   0.00   0.00   0.127   0.00   0.00       ATOM   973   CE2   PHE   385   3.114   −18.241   −11.085   0.00   0.00   −0.127   10.80   0.60       ATOM   974   HE2   PHE   385   3.550   −18.640   −10.169   0.00   0.00   0.127   0.00   0.00       ATOM   975   CZ   PHE   385   2.173   −17.242   −11.019   0.00   0.00   −0.127   10.80   0.60       ATOM   976   HZ   PHE   385   1.858   −16.849   −10.052   0.00   0.00   0.127   0.00   0.00       ATOM   977   N   ASN   386   2.957   −21.137   −13.684   0.00   0.00   −0.650   9.00   −17.40       ATOM   978   HN   ASN   386   3.842   −20.613   −13.741   0.00   0.00   0.439   0.00   0.00       ATOM   979   CA   ASN   386   2.887   −22.250   −12.777   0.00   0.00   0.158   9.40   4.00       ATOM   980   HA   ASN   386   2.470   −23.114   −13.295   0.00   0.00   0.053   0.00   0.00       ATOM   981   C   ASN   386   2.013   −21.893   −11.618   0.00   0.00   0.396   9.82   4.00       ATOM   982   O   ASN   386   1.943   −20.738   −11.200   0.00   0.00   −0.396   8.17   −17.40       ATOM   983   CB   ASN   386   4.265   −22.651   −12.217   0.00   0.00   −0.106   12.77   4.00       ATOM   984   HB1   ASN   386   4.564   −21.933   −11.453   0.00   0.00   0.053   0.00   0.00       ATOM   985   HB2   ASN   386   4.994   −22.652   −13.027   0.00   0.00   0.053   0.00   0.00       ATOM   986   CG   ASN   386   4.171   −24.043   −11.607   0.00   0.00   0.396   9.82   4.00       ATOM   987   OD1   ASN   386   3.132   −24.698   −11.660   0.00   0.00   −0.396   8.17   −17.40       ATOM   988   ND2   ASN   386   5.298   −24.514   −11.008   0.00   0.00   −0.879   13.25   −17.40       ATOM   989   HD21   ASN   386   6.149   −23.935   −10.984   0.00   0.00   0.439   0.00   0.00       ATOM   990   HD22   ASN   386   5.300   −25.450   −10.578   0.00   0.00   0.439   0.00   0.00       ATOM   991   N   HIS   387   1.313   −22.906   −11.068   0.00   0.00   −0.650   9.00   −17.40       ATOM   992   HN   HIS   387   1.417   −23.856   −11.452   0.00   0.00   0.439   0.00   0.00       ATOM   993   CA   HIS   387   0.429   −22.691   −9.962   0.00   0.00   0.158   9.40   4.00       ATOM   994   HA   HIS   387   0.374   −21.615   −9.798   0.00   0.00   0.053   0.00   0.00       ATOM   995   C   HIS   387   1.015   −23.399   −8.785   0.00   0.00   0.396   9.82   4.00       ATOM   996   O   HIS   387   0.328   −23.638   −7.792   0.00   0.00   −0.396   8.17   −17.40       ATOM   997   CB   HIS   387   −0.955   −23.323   −10.190   0.00   0.00   −0.106   12.77   4.00       ATOM   998   HB1   HIS   387   −1.649   −23.147   −9.368   0.00   0.00   0.053   0.00   0.00       ATOM   999   HB2   HIS   387   −0.918   −24.405   −10.313   0.00   0.00   0.053   0.00   0.00       ATOM   1000   CG   HIS   387   −1.647   −22.805   −11.414   0.00   0.00   0.241   7.26   0.60       ATOM   1001   ND1   HIS   387   −1.455   −23.316   −12.678   0.00   0.00   −0.481   9.25   −17.40       ATOM   1002   CD2   HIS   387   −2.550   −21.796   −11.555   0.00   0.00   −0.177   10.80   0.60       ATOM   1003   HD2   HIS   387   −2.923   −21.178   −10.738   0.00   0.00   0.127   0.00   0.00       ATOM   1004   CE1   HIS   387   −2.245   −22.598   −13.516   0.00   0.00   0.064   10.80   0.60       ATOM   1005   HE1   HIS   387   −2.308   −22.772   −14.590   0.00   0.00   0.127   0.00   0.00       ATOM   1006   NE2   HIS   387   −2.928   −21.664   −12.879   0.00   0.00   −0.292   9.25   −17.40       ATOM   1007   HE2   HIS   387   −3.594   −20.988   −13.279   0.00   0.00   0.393   0.00   0.00       ATOM   1008   N   ALA   388   2.315   −23.737   −8.857   0.00   0.00   −0.650   9.00   −17.40       ATOM   1009   HN   ALA   388   2.872   −23.466   −9.680   0.00   0.00   0.439   0.00   0.00       ATOM   1010   CA   ALA   388   2.926   −24.473   −7.791   0.00   0.00   0.158   9.40   4.00       ATOM   1011   HA   ALA   388   2.309   −25.342   −7.564   0.00   0.00   0.053   0.00   0.00       ATOM   1012   C   ALA   388   3.029   −23.591   −6.593   0.00   0.00   0.396   9.82   4.00       ATOM   1013   O   ALA   388   3.122   −22.369   −6.701   0.00   0.00   −0.396   8.17   −17.40       ATOM   1014   CB   ALA   388   4.343   −24.975   −8.121   0.00   0.00   −0.159   16.15   4.00       ATOM   1015   HB1   ALA   388   4.743   −25.523   −7.268   0.00   0.00   0.053   0.00   0.00       ATOM   1016   HB2   ALA   388   4.303   −25.633   −8.989   0.00   0.00   0.053   0.00   0.00       ATOM   1017   HB3   ALA   388   4.988   −24.124   −8.340   0.00   0.00   0.053   0.00   0.00       ATOM   1018   N   ASN   389   2.990   −24.213   −5.400   0.00   0.00   −0.650   9.00   −17.40       ATOM   1019   HN   ASN   389   2.878   −25.236   −5.371   0.00   0.00   0.439   0.00   0.00       ATOM   1020   CA   ASN   389   3.100   −23.487   −4.171   0.00   0.00   0.158   9.40   4.00       ATOM   1021   HA   ASN   389   2.525   −22.570   −4.301   0.00   0.00   0.053   0.00   0.00       ATOM   1022   C   ASN   389   4.554   −23.220   −3.966   0.00   0.00   0.396   9.82   4.00       ATOM   1023   O   ASN   389   5.400   −23.911   −4.531   0.00   0.00   −0.396   8.17   −17.40       ATOM   1024   CB   ASN   389   2.599   −24.285   −2.956   0.00   0.00   −0.106   12.77   4.00       ATOM   1025   HB1   ASN   389   2.832   −23.716   −2.056   0.00   0.00   0.053   0.00   0.00       ATOM   1026   HB2   ASN   389   3.110   −25.248   −2.948   0.00   0.00   0.053   0.00   0.00       ATOM   1027   CG   ASN   389   1.096   −24.474   −3.100   0.00   0.00   0.396   9.82   4.00       ATOM   1028   OD1   ASN   389   0.359   −23.521   −3.347   0.00   0.00   −0.396   8.17   −17.40       ATOM   1029   ND2   ASN   389   0.626   −25.742   −2.951   0.00   0.00   −0.879   13.25   −17.40       ATOM   1030   HD21   ASN   389   1.278   −26.512   −2.744   0.00   0.00   0.439   0.00   0.00       ATOM   1031   HD22   ASN   389   −0.382   −25.932   −3.045   0.00   0.00   0.439   0.00   0.00       ATOM   1032   N   TYR   390   4.895   −22.191   −3.165   0.00   0.00   −0.650   9.00   −17.40       ATOM   1033   HN   TYR   390   4.179   −21.605   −2.713   0.00   0.00   0.439   0.00   0.00       ATOM   1034   CA   TYR   390   6.292   −21.944   −2.966   0.00   0.00   0.158   9.40   4.00       ATOM   1035   HA   TYR   390   6.856   −22.632   −3.596   0.00   0.00   0.053   0.00   0.00       ATOM   1036   C   TYR   390   6.609   −22.172   −1.528   0.00   0.00   0.396   9.82   4.00       ATOM   1037   O   TYR   390   5.781   −21.944   −0.644   0.00   0.00   −0.396   8.17   −17.40       ATOM   1038   CB   TYR   390   6.764   −20.527   −3.348   0.00   0.00   −0.106   12.77   4.00       ATOM   1039   HB1   TYR   390   6.420   −20.288   −4.354   0.00   0.00   0.053   0.00   0.00       ATOM   1040   HB2   TYR   390   7.853   −20.486   −3.317   0.00   0.00   0.053   0.00   0.00       ATOM   1041   CG   TYR   390   6.203   −19.540   −2.385   0.00   0.00   0.000   7.26   0.60       ATOM   1042   CD1   TYR   390   6.863   −19.254   −1.210   0.00   0.00   −0.127   10.80   0.60       ATOM   1043   HD1   TYR   390   7.803   −19.758   −0.985   0.00   0.00   0.127   0.00   0.00       ATOM   1044   CD2   TYR   390   5.022   −18.893   −2.660   0.00   0.00   −0.127   10.80   0.60       ATOM   1045   HD2   TYR   390   4.491   −19.105   −3.588   0.00   0.00   0.127   0.00   0.00       ATOM   1046   CE1   TYR   390   6.353   −18.343   −0.318   0.00   0.00   −0.127   10.80   0.60       ATOM   1047   HE1   TYR   390   6.884   −18.128   0.609   0.00   0.00   0.127   0.00   0.00       ATOM   1048   CE2   TYR   390   4.508   −17.981   −1.772   0.00   0.00   −0.127   10.80   0.60       ATOM   1049   HE2   TYR   390   3.570   −17.474   −1.997   0.00   0.00   0.127   0.00   0.00       ATOM   1050   CZ   TYR   390   5.171   −17.704   −0.600   0.00   0.00   0.027   7.26   0.60       ATOM   1051   OH   TYR   390   4.640   −16.767   0.311   0.00   0.00   −0.451   10.94   −17.40       ATOM   1052   HH   TYR   390   5.156   −15.879   0.230   0.00   0.00   0.424   0.00   0.00       ATOM   1053   N   ALA   391   7.841   −22.643   −1.267   0.00   0.00   −0.650   9.00   −17.40       ATOM   1054   HN   ALA   391   8.500   −22.806   −2.042   0.00   0.00   0.439   0.00   0.00       ATOM   1055   CA   ALA   391   8.245   −22.920   0.076   0.00   0.00   0.158   9.40   4.00       ATOM   1056   HA   ALA   391   7.483   −23.554   0.529   0.00   0.00   0.053   0.00   0.00       ATOM   1057   C   ALA   391   8.358   −21.620   0.795   0.00   0.00   0.396   9.82   4.00       ATOM   1058   O   ALA   391   8.960   −20.667   0.306   0.00   0.00   −0.396   8.17   −17.40       ATOM   1059   CB   ALA   391   9.602   −23.637   0.177   0.00   0.00   −0.159   16.15   4.00       ATOM   1060   HB1   ALA   391   9.843   −23.814   1.225   0.00   0.00   0.053   0.00   0.00       ATOM   1061   HB2   ALA   391   9.550   −24.590   −0.349   0.00   0.00   0.053   0.00   0.00       ATOM   1062   HB3   ALA   391   10.376   −23.016   −0.273   0.00   0.00   0.053   0.00   0.00       ATOM   1063   N   GLN   392   7.753   −21.565   1.992   0.00   0.00   −0.650   9.00   −17.40       ATOM   1064   HN   GLN   392   7.261   −22.401   2.339   0.00   0.00   0.439   0.00   0.00       ATOM   1065   CA   GLN   392   7.767   −20.387   2.803   0.00   0.00   0.158   9.40   4.00       ATOM   1066   HA   GLN   392   8.227   −19.586   2.224   0.00   0.00   0.053   0.00   0.00       ATOM   1067   C   GLN   392   8.562   −20.683   4.030   0.00   0.00   0.396   9.82   4.00       ATOM   1068   O   GLN   392   8.655   −21.831   4.463   0.00   0.00   −0.396   8.17   −17.40       ATOM   1069   CB   GLN   392   6.343   −19.936   3.186   0.00   0.00   −0.106   12.77   4.00       ATOM   1070   HB1   GLN   392   5.828   −19.620   2.279   0.00   0.00   0.053   0.00   0.00       ATOM   1071   HB2   GLN   392   6.423   −19.107   3.889   0.00   0.00   0.053   0.00   0.00       ATOM   1072   CG   GLN   392   5.495   −21.030   3.848   0.00   0.00   −0.106   12.77   4.00       ATOM   1073   HG1   GLN   392   5.734   −22.007   3.427   0.00   0.00   0.053   0.00   0.00       ATOM   1074   HG2   GLN   392   4.433   −20.839   3.691   0.00   0.00   0.053   0.00   0.00       ATOM   1075   CD   GLN   392   5.757   −21.076   5.344   0.00   0.00   0.396   9.82   4.00       ATOM   1076   OE1   GLN   392   5.387   −20.157   6.073   0.00   0.00   −0.396   8.17   −17.40       ATOM   1077   NE2   GLN   392   6.392   −22.180   5.822   0.00   0.00   −0.879   13.25   −17.40       ATOM   1078   HE21   GLN   392   6.685   −22.926   5.175   0.00   0.00   0.439   0.00   0.00       ATOM   1079   HE22   GLN   392   6.580   −22.270   6.831   0.00   0.00   0.439   0.00   0.00       ATOM   1060   N   SER   393   9.191   −19.641   4.606   0.00   0.00   −0.650   9.00   −17.40       ATOM   1081   HN   SER   393   9.106   −18.701   4.193   0.00   0.00   0.439   0.00   0.00       ATOM   1082   CA   SER   393   9.977   −19.828   5.788   0.00   0.00   0.158   9.40   4.00       ATOM   1083   HA   SER   393   10.663   −20.650   5.583   0.00   0.00   0.053   0.00   0.00       ATOM   1084   C   SER   393   9.026   −20.155   6.890   0.00   0.00   0.396   9.82   4.00       ATOM   1085   O   SER   393   7.821   −19.956   6.763   0.00   0.00   −0.396   8.17   −17.40       ATOM   1086   CB   SER   393   10.778   −18.583   6.204   0.00   0.00   0.007   12.77   4.00       ATOM   1087   HB1   SER   393   11.405   −18.248   5.378   0.00   0.00   0.053   0.00   0.00       ATOM   1088   HB2   SER   393   11.414   −18.815   7.058   0.00   0.00   0.053   0.00   0.00       ATOM   1089   OG   SER   393   9.893   −17.531   6.564   0.00   0.00   −0.537   11.04   −17.40       ATOM   1090   HG   SER   393   10.398   −16.633   6.539   0.00   0.00   0.424   0.00   0.00       ATOM   1091   N   LYS   394   9.550   −20.668   8.017   0.00   0.00   −0.650   9.00   −17.40       ATOM   1092   HN   LYS   394   10.571   −20.771   8.106   0.00   0.00   0.439   0.00   0.00       ATOM   1093   CA   LYS   394   8.698   −21.073   9.096   0.00   0.00   0.158   9.40   4.00       ATOM   1094   HA   LYS   394   8.015   −21.841   8.731   0.00   0.00   0.053   0.00   0.00       ATOM   1095   C   LYS   394   7.932   −19.882   9.572   0.00   0.00   0.396   9.82   4.00       ATOM   1096   O   LYS   394   6.758   −19.987   9.923   0.00   0.00   −0.396   8.17   −17.40       ATOM   1097   CB   LYS   394   9.478   −21.622   10.304   0.00   0.00   −0.106   12.77   4.00       ATOM   1098   HB1   LYS   394   8.772   −21.803   11.115   0.00   0.00   0.053   0.00   0.00       ATOM   1099   HB2   LYS   394   10.219   −20.880   10.600   0.00   0.00   0.053   0.00   0.00       ATOM   1100   CG   LYS   394   10.217   −22.934   10.028   0.00   0.00   −0.106   12.77   4.00       ATOM   1101   HG1   LYS   394   9.513   −23.639   9.586   0.00   0.00   0.053   0.00   0.00       ATOM   1102   HG2   LYS   394   10.600   −23.319   10.973   0.00   0.00   0.053   0.00   0.00       ATOM   1103   CD   LYS   394   11.399   −22.788   9.068   0.00   0.00   −0.106   12.77   4.00       ATOM   1104   HD1   LYS   394   12.165   −22.100   9.424   0.00   0.00   0.053   0.00   0.00       ATOM   1105   HD2   LYS   394   11.115   −22.415   8.084   0.00   0.00   0.053   0.00   0.00       ATOM   1106   CE   LYS   394   12.134   −24.103   8.802   0.00   0.00   0.099   12.77   4.00       ATOM   1107   HE1   LYS   394   11.452   −24.830   8.362   0.00   0.00   0.053   0.00   0.00       ATOM   1108   HE2   LYS   394   12.526   −24.508   9.735   0.00   0.00   0.053   0.00   0.00       ATOM   1109   NZ   LYS   394   13.260   −23.876   7.868   0.00   0.00   −0.045   13.25   −39.20       ATOM   1110   HZ1   LYS   394   13.748   −24.766   7.695   0.00   0.00   0.280   0.00   0.00       ATOM   1111   HZ2   LYS   394   12.899   −23.505   6.978   0.00   0.00   0.280   0.00   0.00       ATOM   1112   HZ3   LYS   394   13.918   −23.199   8.280   0.00   0.00   0.280   0.00   0.00       ATOM   1113   N   GLY   395   8.594   −18.713   9.603   0.00   0.00   −0.650   9.00   −17.40       ATOM   1114   HN   GLY   395   9.562   −18.684   9.254   0.00   0.00   0.439   0.00   0.00       ATOM   1115   CA   GLY   395   8.006   −17.505   10.103   0.00   0.00   0.105   9.40   4.00       ATOM   1116   HA1   GLY   395   8.729   −16.692   10.176   0.00   0.00   0.053   0.00   0.00       ATOM   1117   HA2   GLY   395   7.582   −17.632   11.099   0.00   0.00   0.053   0.00   0.00       ATOM   1118   C   GLY   395   6.894   −17.008   9.228   0.00   0.00   0.396   9.82   4.00       ATOM   1119   O   GLY   395   5.941   −16.412   9.727   0.00   0.00   −0.396   8.17   −17.40       ATOM   1120   N   HIS   396   6.979   −17.215   7.899   0.00   0.00   −0.650   9.00   −17.40       ATOM   1121   HN   HIS   396   7.720   −17.816   7.511   0.00   0.00   0.439   0.00   0.00       ATOM   1122   CA   HIS   396   6.021   −16.586   7.030   0.00   0.00   0.158   9.40   4.00       ATOM   1123   HA   HIS   396   5.541   −15.723   7.491   0.00   0.00   0.053   0.00   0.00       ATOM   1124   C   HIS   396   4.915   −17.512   6.626   0.00   0.00   0.396   9.82   4.00       ATOM   1125   O   HIS   396   4.625   −17.651   5.438   0.00   0.00   −0.396   8.17   −17.40       ATOM   1126   CB   HIS   396   6.691   −16.087   5.742   0.00   0.00   −0.106   12.77   4.00       ATOM   1127   HB1   HIS   396   5.966   −15.662   5.048   0.00   0.00   0.053   0.00   0.00       ATOM   1128   HB2   HIS   396   7.205   −16.891   5.216   0.00   0.00   0.053   0.00   0.00       ATOM   1129   CG   HIS   396   7.709   −15.023   6.021   0.00   0.00   0.241   7.26   0.60       ATOM   1130   ND1   HIS   396   8.698   −14.645   5.143   0.00   0.00   −0.481   9.25   −17.40       ATOM   1131   CD2   HIS   396   7.871   −14.242   7.124   0.00   0.00   −0.177   10.80   0.60       ATOM   1132   HD2   HIS   396   7.244   −14.287   8.015   0.00   0.00   0.127   0.00   0.00       ATOM   1133   CE1   HIS   396   9.406   −13.661   5.752   0.00   0.00   0.064   10.80   0.60       ATOM   1134   HE1   HIS   396   10.260   −13.157   5.299   0.00   0.00   0.127   0.00   0.00       ATOM   1135   NE2   HIS   396   8.942   −13.383   6.957   0.00   0.00   −0.292   9.25   −17.40       ATOM   1136   HE2   HIS   396   9.298   −12.683   7.623   0.00   0.00   0.393   0.00   0.00       ATOM   1137   N   LYS   397   4.225   −18.143   7.593   0.00   0.00   −0.650   9.00   −17.40       ATOM   1138   HN   LYS   397   4.457   −17.990   8.585   0.00   0.00   0.439   0.00   0.00       ATOM   1139   CA   LYS   397   3.161   −19.032   7.223   0.00   0.00   0.158   9.40   4.00       ATOM   1140   HA   LYS   397   3.551   −19.782   6.535   0.00   0.00   0.053   0.00   0.00       ATOM   1141   C   LYS   397   2.075   −18.240   6.558   0.00   0.00   0.396   9.82   4.00       ATOM   1142   O   LYS   397   1.586   −18.609   5.491   0.00   0.00   −0.396   8.17   −17.40       ATOM   1143   CB   LYS   397   2.529   −19.743   8.432   0.00   0.00   −0.106   12.77   4.00       ATOM   1144   HB1   LYS   397   1.649   −20.336   8.182   0.00   0.00   0.053   0.00   0.00       ATOM   1145   HB2   LYS   397   2.194   −19.063   9.215   0.00   0.00   0.053   0.00   0.00       ATOM   1146   CG   LYS   397   3.474   −20.719   9.136   0.00   0.00   −0.106   12.77   4.00       ATOM   1147   HG1   LYS   397   3.036   −21.199   10.011   0.00   0.00   0.053   0.00   0.00       ATOM   1148   HG2   LYS   397   4.391   −20.256   9.499   0.00   0.00   0.053   0.00   0.00       ATOM   1149   CD   LYS   397   3.941   −21.873   8.247   0.00   0.00   −0.106   12.77   4.00       ATOM   1150   HD1   LYS   397   4.486   −21.549   7.360   0.00   0.00   0.053   0.00   0.00       ATOM   1151   HD2   LYS   397   3.126   −22.490   7.868   0.00   0.00   0.053   0.00   0.00       ATOM   1152   CE   LYS   397   4.881   −22.850   8.954   0.00   0.00   0.099   12.77   4.00       ATOM   1153   HE1   LYS   397   4.381   −23.292   9.816   0.00   0.00   0.053   0.00   0.00       ATOM   1154   HE2   LYS   397   5.776   −22.328   9.294   0.00   0.00   0.053   0.00   0.00       ATOM   1155   NZ   LYS   397   5.281   −23.931   8.026   0.00   0.00   −0.045   13.25   −39.20       ATOM   1156   HZ1   LYS   397   5.914   −24.584   8.511   0.00   0.00   0.280   0.00   0.00       ATOM   1157   HZ2   LYS   397   4.443   −24.438   7.708   0.00   0.00   0.280   0.00   0.00       ATOM   1158   HZ3   LYS   397   5.765   −23.524   7.213   0.00   0.00   0.280   0.00   0.00       ATOM   1159   N   THR   398   1.682   −17.112   7.180   0.00   0.00   −0.650   9.00   −17.40       ATOM   1160   HN   THR   398   2.170   −16.833   8.043   0.00   0.00   0.439   0.00   0.00       ATOM   1161   CA   THR   398   0.614   −16.279   6.698   0.00   0.00   0.158   9.40   4.00       ATOM   1162   HA   THR   398   −0.293   −16.839   6.470   0.00   0.00   0.053   0.00   0.00       ATOM   1163   C   THR   398   0.968   −15.541   5.431   0.00   0.00   0.396   9.82   4.00       ATOM   1164   O   THR   398   0.064   −15.261   4.645   0.00   0.00   −0.396   8.17   −17.40       ATOM   1165   CB   THR   398   0.071   −15.319   7.730   0.00   0.00   0.060   9.40   4.00       ATOM   1166   HB   THR   398   −0.725   −14.737   7.265   0.00   0.00   0.053   0.00   0.00       ATOM   1167   OG1   THR   398   1.064   −14.416   8.190   0.00   0.00   −0.537   11.04   −17.40       ATOM   1168   HG1   THR   398   1.923   −14.537   7.634   0.00   0.00   0.424   0.00   0.00       ATOM   1169   CG2   THR   398   −0.471   −16.143   8.909   0.00   0.00   −0.159   16.15   4.00       ATOM   1170   HG21   THR   398   −0.870   −15.471   9.669   0.00   0.00   0.053   0.00   0.00       ATOM   1171   HG22   THR   398   −1.263   −16.804   8.557   0.00   0.00   0.053   0.00   0.00       ATOM   1172   HG23   THR   398   0.335   −16.739   9.338   0.00   0.00   0.053   0.00   0.00       ATOM   1173   N   PRO   399   2.204   −15.195   5.166   0.00   0.00   −0.422   9.00   −17.40       ATOM   1174   CA   PRO   399   2.481   −14.452   3.959   0.00   0.00   0.158   9.40   4.00       ATOM   1175   HA   PRO   399   1.729   −13.694   3.740   0.00   0.00   0.053   0.00   0.00       ATOM   1176   CD   PRO   399   3.104   −14.778   6.231   0.00   0.00   0.105   12.77   4.00       ATOM   1177   HD1   PRO   399   3.312   −15.686   6.797   0.00   0.00   0.053   0.00   0.00       ATOM   1178   HD2   PRO   399   2.546   −14.031   6.796   0.00   0.00   0.053   0.00   0.00       ATOM   1179   C   PRO   399   2.548   −15.314   2.741   0.00   0.00   0.396   9.82   4.00       ATOM   1180   O   PRO   399   3.141   −14.891   1.751   0.00   0.00   −0.396   8.17   −17.40       ATOM   1181   CB   PRO   399   3.762   −13.652   4.204   0.00   0.00   −0.106   12.77   4.00       ATOM   1182   HB1   PRO   399   3.435   −12.615   4.277   0.00   0.00   0.053   0.00   0.00       ATOM   1183   HB2   PRO   399   4.388   −13.853   3.335   0.00   0.00   0.053   0.00   0.00       ATOM   1184   CG   PRO   399   4.331   −14.211   5.514   0.00   0.00   −0.106   12.77   4.00       ATOM   1185   HG1   PRO   399   4.810   −13.425   6.098   0.00   0.00   0.053   0.00   0.00       ATOM   1186   HG2   PRO   399   5.074   −14.984   5.317   0.00   0.00   0.053   0.00   0.00       ATOM   1187   N   TRP   400   1.929   −16.504   2.778   0.00   0.00   −0.650   9.00   −17.40       ATOM   1188   HN   TRP   400   1.374   −16.740   3.613   0.00   0.00   0.439   0.00   0.00       ATOM   1189   CA   TRP   400   2.001   −17.463   1.715   0.00   0.00   0.158   9.40   4.00       ATOM   1190   HA   TRP   400   3.020   −17.838   1.623   0.00   0.00   0.053   0.00   0.00       ATOM   1191   C   TRP   400   1.596   −16.821   0.421   0.00   0.00   0.396   9.82   4.00       ATOM   1192   O   TRP   400   2.165   −17.158   −0.615   0.00   0.00   −0.396   8.17   −17.40       ATOM   1193   CB   TRP   400   1.064   −18.657   1.962   0.00   0.00   −0.106   12.77   4.00       ATOM   1194   HB1   TRP   400   0.043   −18.279   2.020   0.00   0.00   0.053   0.00   0.00       ATOM   1195   HB2   TRP   400   1.357   −19.128   2.900   0.00   0.00   0.053   0.00   0.00       ATOM   1196   CG   TRP   400   1.089   −19.725   0.896   0.00   0.00   0.000   7.26   0.60       ATOM   1197   CD1   TRP   400   0.340   −19.850   −0.238   0.00   0.00   −0.177   10.80   0.60       ATOM   1198   HD1   TRP   400   −0.419   −19.141   −0.569   0.00   0.00   0.127   0.00   0.00       ATOM   1199   CD2   TRP   400   1.958   −20.866   0.940   0.00   0.00   0.000   6.80   0.60       ATOM   1200   NE1   TRP   400   0.687   −21.004   −0.901   0.00   0.00   −0.292   9.00   −17.40       ATOM   1201   HE1   TRP   400   0.273   −21.339   −1.783   0.00   0.00   0.393   0.00   0.00       ATOM   1202   CE2   TRP   400   1.682   −21.637   −0.187   0.00   0.00   −0.050   6.80   0.60       ATOM   1203   CE3   TRP   400   2.905   −21.242   1.849   0.00   0.00   −0.127   10.80   0.60       ATOM   1204   HE3   TRP   400   3.116   −20.638   2.731   0.00   0.00   0.127   0.00   0.00       ATOM   1205   CZ2   TRP   400   2.353   −22.803   −0.421   0.00   0.00   −0.127   10.80   0.60       ATOM   1206   HZ2   TRP   400   2.137   −23.412   −1.299   0.00   0.00   0.127   0.00   0.00       ATOM   1207   CZ3   TRP   400   3.583   −22.416   1.606   0.00   0.00   −0.127   10.80   0.60       ATOM   1208   HZ3   TRP   400   4.349   −22.746   2.308   0.00   0.00   0.127   0.00   0.00       ATOM   1209   CH2   TRP   400   3.312   −23.182   0.492   0.00   0.00   −0.127   10.80   0.60       ATOM   1210   HH2   TRP   400   3.868   −24.106   0.331   0.00   0.00   0.127   0.00   0.00       ATOM   1211   N   GLY   401   0.602   −15.903   0.439   0.00   0.00   −0.650   9.00   −17.40       ATOM   1212   HN   GLY   401   0.162   −15.671   1.341   0.00   0.00   0.439   0.00   0.00       ATOM   1213   CA   GLY   401   0.131   −15.234   −0.751   0.00   0.00   0.105   9.40   4.00       ATOM   1214   HA1   GLY   401   −0.487   −14.382   −0.467   0.00   0.00   0.053   0.00   0.00       ATOM   1215   HA2   GLY   401   −0.459   −15.929   −1.348   0.00   0.00   0.053   0.00   0.00       ATOM   1216   C   GLY   401   1.306   −14.757   −1.553   0.00   0.00   0.396   9.82   4.00       ATOM   1217   O   GLY   401   1.948   −13.766   −1.211   0.00   0.00   −0.396   8.17   −17.40       ATOM   1218   N   LYS   402   1.601   −15.470   −2.663   0.00   0.00   −0.650   9.00   −17.40       ATOM   1219   HN   LYS   402   0.978   −16.244   −2.935   0.00   0.00   0.439   0.00   0.00       ATOM   1220   CA   LYS   402   2.750   −15.189   −3.476   0.00   0.00   0.158   9.40   4.00       ATOM   1221   HA   LYS   402   3.617   −14.972   −2.851   0.00   0.00   0.053   0.00   0.00       ATOM   1222   C   LYS   402   2.495   −14.010   −4.352   0.00   0.00   0.396   9.82   4.00       ATOM   1223   O   LYS   402   2.506   −14.109   −5.579   0.00   0.00   −0.396   8.17   −17.40       ATOM   1224   CB   LYS   402   3.170   −16.381   −4.352   0.00   0.00   −0.106   12.77   4.00       ATOM   1225   HB1   LYS   402   3.474   −17.197   −3.697   0.00   0.00   0.053   0.00   0.00       ATOM   1226   HB2   LYS   402   4.001   −16.066   −4.983   0.00   0.00   0.053   0.00   0.00       ATOM   1227   CG   LYS   402   2.065   −16.907   −5.267   0.00   0.00   −0.106   12.77   4.00       ATOM   1228   HG1   LYS   402   1.597   −16.125   −5.865   0.00   0.00   0.053   0.00   0.00       ATOM   1229   HG2   LYS   402   1.252   −17.387   −4.723   0.00   0.00   0.053   0.00   0.00       ATOM   1230   CD   LYS   402   2.562   −17.950   −6.269   0.00   0.00   −0.106   12.77   4.00       ATOM   1231   HD1   LYS   402   3.126   −18.764   −5.813   0.00   0.00   0.053   0.00   0.00       ATOM   1232   HD2   LYS   402   3.225   −17.545   −7.033   0.00   0.00   0.053   0.00   0.00       ATOM   1233   CE   LYS   402   1.442   −18.639   −7.049   0.00   0.00   0.099   12.77   4.00       ATOM   1234   HE1   LYS   402   0.893   −17.905   −7.639   0.00   0.00   0.053   0.00   0.00       ATOM   1235   HE2   LYS   402   0.753   −19.126   −6.359   0.00   0.00   0.053   0.00   0.00       ATOM   1236   NZ   LYS   402   2.012   −19.658   −7.958   0.00   0.00   −0.045   13.25   −39.20       ATOM   1237   HZ1   LYS   402   1.252   −20.117   −8.479   0.00   0.00   0.280   0.00   0.00       ATOM   1238   HZ2   LYS   402   2.657   −19.205   −8.621   0.00   0.00   0.280   0.00   0.00       ATOM   1239   HZ3   LYS   402   2.524   −20.362   −7.407   0.00   0.00   0.280   0.00   0.00       ATOM   1240   N   TRP   403   2.261   −12.848   −3.720   0.00   0.00   −0.650   9.00   −17.40       ATOM   1241   HN   TRP   403   2.201   −12.837   −2.692   0.00   0.00   0.439   0.00   0.00       ATOM   1242   CA   TRP   403   2.094   −11.629   −4.443   0.00   0.00   0.158   9.40   4.00       ATOM   1243   HA   TRP   403   1.332   −11.826   −5.197   0.00   0.00   0.053   0.00   0.00       ATOM   1244   C   TRP   403   3.420   −11.318   −5.039   0.00   0.00   0.396   9.82   4.00       ATOM   1245   O   TRP   403   3.505   −10.725   −6.101   0.00   0.00   −0.396   8.17   −17.40       ATOM   1246   CB   TRP   403   1.696   −10.438   −3.550   0.00   0.00   −0.106   12.77   4.00       ATOM   1247   HB1   TRP   403   0.746   −10.675   −3.070   0.00   0.00   0.053   0.00   0.00       ATOM   1248   HB2   TRP   403   1.599   −9.556   −4.183   0.00   0.00   0.053   0.00   0.00       ATOM   1249   CG   TRP   403   2.687   −10.108   −2.458   0.00   0.00   0.000   7.26   0.60       ATOM   1250   CD1   TRP   403   3.861   −9.417   −2.536   0.00   0.00   −0.177   10.80   0.60       ATOM   1251   HD1   TRP   403   4.276   −8.991   −3.449   0.00   0.00   0.127   0.00   0.00       ATOM   1252   CD2   TRP   403   2.524   −10.476   −1.079   0.00   0.00   0.000   6.80   0.60       ATOM   1253   NE1   TRP   403   4.443   −9.338   −1.293   0.00   0.00   −0.292   9.00   −17.40       ATOM   1254   HE1   TRP   403   5.337   −8.874   −1.076   0.00   0.00   0.393   0.00   0.00       ATOM   1255   CE2   TRP   403   3.629   −9.984   −0.386   0.00   0.00   −0.050   6.80   0.60       ATOM   1256   CE3   TRP   403   1.531   −11.164   −0.442   0.00   0.00   −0.127   10.80   0.60       ATOM   1257   HE3   TRP   403   0.666   −11.544   −0.985   0.00   0.00   0.127   0.00   0.00       ATOM   1258   CZ2   TRP   403   3.760   −10.175   0.960   0.00   0.00   −0.127   10.80   0.60       ATOM   1259   HZ2   TRP   403   4.622   −9.790   1.505   0.00   0.00   0.127   0.00   0.00       ATOM   1260   CZ3   TRP   403   1.667   −11.358   0.915   0.00   0.00   −0.127   10.80   0.60       ATOM   1261   HZ3   TRP   403   0.895   −11.905   1.456   0.00   0.00   0.127   0.00   0.00       ATOM   1262   CH2   TRP   403   2.761   −10.873   1.603   0.00   0.00   −0.127   10.80   0.60       ATOM   1263   HH2   TRP   403   2.836   −11.046   2.677   0.00   0.00   0.127   0.00   0.00       ATOM   1264   N   ASN   404   4.511   −11.679   −4.358   0.00   0.00   −0.650   9.00   −17.40       ATOM   1265   HN   ASN   404   4.411   −12.173   −3.460   0.00   0.00   0.439   0.00   0.00       ATOM   1266   CA   ASN   404   5.820   −11.386   −4.865   0.00   0.00   0.158   9.40   4.00       ATOM   1267   HA   ASN   404   5.893   −10.324   −5.099   0.00   0.00   0.053   0.00   0.00       ATOM   1268   C   ASN   404   6.069   −12.184   −6.107   0.00   0.00   0.396   9.82   4.00       ATOM   1269   O   ASN   404   6.571   −11.671   −7.108   0.00   0.00   −0.396   8.17   −17.40       ATOM   1270   CB   ASN   404   6.891   −11.794   −3.848   0.00   0.00   −0.106   12.77   4.00       ATOM   1271   HB1   ASN   404   6.933   −12.882   −3.789   0.00   0.00   0.053   0.00   0.00       ATOM   1272   HB2   ASN   404   6.634   −11.382   −2.872   0.00   0.00   0.053   0.00   0.00       ATOM   1273   CG   ASN   404   8.231   −11.254   −4.294   0.00   0.00   0.396   9.82   4.00       ATOM   1274   OD1   ASN   404   8.555   −11.183   −5.478   0.00   0.00   −0.396   8.17   −17.40       ATOM   1275   ND2   ASN   404   9.040   −10.854   −3.279   0.00   0.00   −0.879   13.25   −17.40       ATOM   1276   HD21   ASN   404   8.720   −10.935   −2.303   0.00   0.00   0.439   0.00   0.00       ATOM   1277   HD22   ASN   404   9.973   −10.470   −3.485   0.00   0.00   0.439   0.00   0.00       ATOM   1278   N   LEU   405   5.695   −13.473   −6.074   0.00   0.00   −0.650   9.00   −17.40       ATOM   1279   HN   LEU   405   5.173   −13.823   −5.258   0.00   0.00   0.439   0.00   0.00       ATOM   1280   CA   LEU   405   6.002   −14.375   −7.144   0.00   0.00   0.158   9.40   4.00       ATOM   1281   HA   LEU   405   7.082   −14.410   −7.289   0.00   0.00   0.053   0.00   0.00       ATOM   1282   C   LEU   405   5.345   −13.900   −8.396   0.00   0.00   0.396   9.82   4.00       ATOM   1283   O   LEU   405   5.964   −13.924   −9.458   0.00   0.00   −0.396   8.17   −17.40       ATOM   1284   CB   LEU   405   5.523   −15.816   −6.846   0.00   0.00   −0.106   12.77   4.00       ATOM   1285   HB1   LEU   405   4.433   −15.806   −6.856   0.00   0.00   0.053   0.00   0.00       ATOM   1286   HB2   LEU   405   5.910   −16.092   −5.865   0.00   0.00   0.053   0.00   0.00       ATOM   1287   CG   LEU   405   5.961   −16.940   −7.823   0.00   0.00   −0.053   9.40   4.00       ATOM   1288   HG   LEU   405   7.049   −17.007   −7.850   0.00   0.00   0.053   0.00   0.00       ATOM   1289   CD1   LEU   405   5.389   −18.289   −7.362   0.00   0.00   −0.159   16.15   4.00       ATOM   1290   HD11   LEU   405   5.701   −19.072   −8.053   0.00   0.00   0.053   0.00   0.00       ATOM   1291   HD12   LEU   405   5.759   −18.519   −6.363   0.00   0.00   0.053   0.00   0.00       ATOM   1292   HD13   LEU   405   4.301   −18.235   −7.343   0.00   0.00   0.053   0.00   0.00       ATOM   1293   CD2   LEU   405   5.606   −16.672   −9.298   0.00   0.00   −0.159   16.15   4.00       ATOM   1294   HD21   LEU   405   5.947   −17.506   −9.912   0.00   0.00   0.053   0.00   0.00       ATOM   1295   HD22   LEU   405   4.526   −16.566   −9.399   0.00   0.00   0.053   0.00   0.00       ATOM   1296   HD23   LEU   405   6.093   −15.755   −9.629   0.00   0.00   0.053   0.00   0.00       ATOM   1297   N   ASN   406   4.078   −13.452   −8.322   0.00   0.00   −0.650   9.00   −17.40       ATOM   1298   HN   ASN   406   3.598   −13.353   −7.416   0.00   0.00   0.439   0.00   0.00       ATOM   1299   CA   ASN   406   3.423   −13.118   −9.552   0.00   0.00   0.158   9.40   4.00       ATOM   1300   HA   ASN   406   3.425   −13.984   −10.214   0.00   0.00   0.053   0.00   0.00       ATOM   1301   C   ASN   406   4.148   −11.980   −10.217   0.00   0.00   0.396   9.82   4.00       ATOM   1302   O   ASN   406   4.476   −12.090   −11.396   0.00   0.00   −0.396   8.17   −17.40       ATOM   1303   CB   ASN   406   1.931   −12.774   −9.373   0.00   0.00   −0.106   12.77   4.00       ATOM   1304   HB1   ASN   406   1.516   −12.555   −10.357   0.00   0.00   0.053   0.00   0.00       ATOM   1305   HB2   ASN   406   1.863   −11.905   −8.719   0.00   0.00   0.053   0.00   0.00       ATOM   1306   CG   ASN   406   1.245   −13.976   −8.751   0.00   0.00   0.396   9.82   4.00       ATOM   1307   OD1   ASN   406   1.285   −15.088   −9.275   0.00   0.00   −0.396   8.17   −17.40       ATOM   1308   ND2   ASN   406   0.603   −13.739   −7.576   0.00   0.00   −0.879   13.25   −17.40       ATOM   1309   HD21   ASN   406   0.596   −12.790   −7.175   0.00   0.00   0.439   0.00   0.00       ATOM   1310   HD22   ASN   406   0.123   −14.508   −7.087   0.00   0.00   0.439   0.00   0.00       ATOM   1311   N   PRO   407   4.447   −10.898   −9.540   0.00   0.00   −0.422   9.00   −17.40       ATOM   1312   CA   PRO   407   5.217   −9.900   −10.205   0.00   0.00   0.158   9.40   4.00       ATOM   1313   HA   PRO   407   4.641   −9.543   −11.059   0.00   0.00   0.053   0.00   0.00       ATOM   1314   CD   PRO   407   3.398   −10.217   −8.808   0.00   0.00   0.105   12.77   4.00       ATOM   1315   HD1   PRO   407   3.302   −10.722   −7.847   0.00   0.00   0.053   0.00   0.00       ATOM   1316   HD2   PRO   407   2.489   −10.301   −9.404   0.00   0.00   0.053   0.00   0.00       ATOM   1317   C   PRO   407   6.533   −10.346   −10.720   0.00   0.00   0.396   9.82   4.00       ATOM   1318   O   PRO   407   6.929   −9.844   −11.768   0.00   0.00   −0.396   8.17   −17.40       ATOM   1319   CB   PRO   407   5.251   −8.708   −9.259   0.00   0.00   −0.106   12.77   4.00       ATOM   1320   HB1   PRO   407   5.440   −7.779   −9.797   0.00   0.00   0.053   0.00   0.00       ATOM   1321   HB2   PRO   407   6.035   −8.818   −8.509   0.00   0.00   0.053   0.00   0.00       ATOM   1322   CG   PRO   407   3.844   −8.751   −8.644   0.00   0.00   −0.106   12.77   4.00       ATOM   1323   HG1   PRO   407   3.266   −8.043   −9.238   0.00   0.00   0.053   0.00   0.00       ATOM   1324   HG2   PRO   407   3.991   −8.445   −7.608   0.00   0.00   0.053   0.00   0.00       ATOM   1325   N   GLN   408   7.225   −11.277   −10.044   0.00   0.00   −0.650   9.00   −17.40       ATOM   1326   HN   GLN   408   6.853   −11.700   −9.182   0.00   0.00   0.439   0.00   0.00       ATOM   1327   CA   GLN   408   8.500   −11.658   −10.570   0.00   0.00   0.158   9.40   4.00       ATOM   1328   HA   GLN   408   9.097   −10.747   −10.614   0.00   0.00   0.053   0.00   0.00       ATOM   1329   C   GLN   408   8.240   −12.234   −11.918   0.00   0.00   0.396   9.82   4.00       ATOM   1330   O   GLN   408   8.923   −11.912   −12.889   0.00   0.00   −0.396   8.17   −17.40       ATOM   1331   CB   GLN   408   9.211   −12.737   −9.723   0.00   0.00   −0.106   12.77   4.00       ATOM   1332   HB1   GLN   408   8.579   −13.625   −9.705   0.00   0.00   0.053   0.00   0.00       ATOM   1333   HB2   GLN   408   9.350   −12.341   −8.717   0.00   0.00   0.053   0.00   0.00       ATOM   1334   CG   GLN   408   10.595   −13.168   −10.243   0.00   0.00   −0.106   12.77   4.00       ATOM   1335   HG1   GLN   408   11.145   −13.686   −9.457   0.00   0.00   0.053   0.00   0.00       ATOM   1336   HG2   GLN   408   11.165   −12.293   −10.555   0.00   0.00   0.053   0.00   0.00       ATOM   1337   CD   GLN   408   10.436   −14.107   −11.436   0.00   0.00   0.396   9.82   4.00       ATOM   1338   OE1   GLN   408   9.567   −14.978   −11.442   0.00   0.00   −0.396   8.17   −17.40       ATOM   1339   NE2   GLN   408   11.271   −13.900   −12.490   0.00   0.00   −0.879   13.25   −17.40       ATOM   1340   HE21   GLN   408   11.985   −13.159   −12.443   0.00   0.00   0.439   0.00   0.00       ATOM   1341   HE22   GLN   408   11.189   −14.484   −13.334   0.00   0.00   0.439   0.00   0.00       ATOM   1342   N   GLN   409   7.220   −13.102   −12.012   0.00   0.00   −0.650   9.00   −17.40       ATOM   1343   HN   GLN   409   6.639   −13.319   −11.190   0.00   0.00   0.439   0.00   0.00       ATOM   1344   CA   GLN   409   6.956   −13.718   −13.271   0.00   0.00   0.158   9.40   4.00       ATOM   1345   HA   GLN   409   7.866   −14.163   −13.672   0.00   0.00   0.053   0.00   0.00       ATOM   1346   C   GLN   409   6.448   −12.704   −14.249   0.00   0.00   0.396   9.82   4.00       ATOM   1347   O   GLN   409   6.953   −12.617   −15.364   0.00   0.00   −0.396   8.17   −17.40       ATOM   1348   CB   GLN   409   5.940   −14.871   −13.172   0.00   0.00   −0.106   12.77   4.00       ATOM   1349   HB1   GLN   409   5.655   −15.267   −14.147   0.00   0.00   0.053   0.00   0.00       ATOM   1350   HB2   GLN   409   5.011   −14.574   −12.686   0.00   0.00   0.053   0.00   0.00       ATOM   1351   CG   GLN   409   6.473   −16.064   −12.371   0.00   0.00   −0.106   12.77   4.00       ATOM   1352   HG1   GLN   409   5.652   −16.762   −12.208   0.00   0.00   0.053   0.00   0.00       ATOM   1353   HG2   GLN   409   6.856   −15.695   −11.420   0.00   0.00   0.053   0.00   0 00       ATOM   1354   CD   GLN   409   7.585   −16.724   −13.177   0.00   0.00   0.396   9.82   4.00       ATOM   1355   OE1   GLN   409   7.730   −16.486   −14.376   0.00   0.00   −0.396   8.17   −17 40       ATOM   1356   NE2   GLN   409   8.392   −17.588   −12.505   0.00   0.00   −0.879   13.25   −17 40       ATOM   1357   HE21   GLN   409   8.239   −17.761   −11.501   0.00   0.00   0.439   0.00   0.00       ATOM   1358   HE22   GLN   409   9.156   −18.069   −13.000   0.00   0.00   0.439   0.00   0.00       ATOM   1359   N   PHE   410   5.466   −11.862   −13.881   0.00   0.00   −0.650   9.00   −17.40       ATOM   1360   HN   PHE   410   5.103   −11.811   −12.919   0.00   0.00   0.439   0.00   0.00       ATOM   1361   CA   PHE   410   4.970   −11.042   −14.948   0.00   0.00   0.158   9.40   4.00       ATOM   1362   HA   PHE   410   4.680   −11.622   −15.824   0.00   0.00   0.053   0.00   0.00       ATOM   1363   C   PHE   410   5.983   −10.041   −15.429   0.00   0.00   0.396   9.82   4.00       ATOM   1364   O   PHE   410   6.041   −9.761   −16.627   0.00   0.00   −0.396   8.17   −17.40       ATOM   1365   CB   PHE   410   3.601   −10.375   −14.731   0.00   0.00   −0.106   12.77   4.00       ATOM   1366   HB1   PHE   410   2.869   −11.161   −14.543   0.00   0.00   0.053   0.00   0.00       ATOM   1367   HB2   PHE   410   3.350   −9.818   −15.634   0.00   0.00   0.053   0.00   0.00       ATOM   1368   CG   PHE   410   3.529   −9.427   −13.596   0.00   0.00   0.000   7.26   0.60       ATOM   1369   CD1   PHE   410   4.191   −8.224   −13.641   0.00   0.00   −0.127   10.80   0.60       ATOM   1370   HD1   PHE   410   4.783   −7.964   −14.518   0.00   0.00   0.127   0.00   0.00       ATOM   1371   CD2   PHE   410   2.784   −9.749   −12.488   0.00   0.00   −0.127   10.80   0.60       ATOM   1372   HD2   PHE   410   2.259   −10.703   −12.445   0.00   0.00   0.127   0.00   0.00       ATOM   1373   CE1   PHE   410   4.111   −7.347   −12.586   0.00   0.00   −0.127   10.80   0.60       ATOM   1374   HE1   PHE   410   4.642   −6.396   −12.625   0.00   0.00   0.127   0.00   0.00       ATOM   1375   CE2   PHE   410   2.698   −8.874   −11.436   0.00   0.00   −0.127   10.80   0.60       ATOM   1376   HE2   PHE   410   2.102   −9.133   −10.561   0.00   0.00   0.127   0.00   0.00       ATOM   1377   CZ   PHE   410   3.361   −7.671   −11.482   0.00   0.00   −0.127   10.80   0.60       ATOM   1378   HZ   PHE   410   3.292   −6.976   −10.645   0.00   0.00   0.127   0.00   0.00       ATOM   1379   N   TYR   411   6.815   −9.469   −14.536   0.00   0.00   −0.650   9.00   −17.40       ATOM   1380   HN   TYR   411   6.744   −9.687   −13.532   0.00   0.00   0.439   0.00   0.00       ATOM   1381   CA   TYR   411   7.806   −8.545   −15.023   0.00   0.00   0.158   9.40   4.00       ATOM   1382   HA   TYR   411   7.305   −7.734   −15.551   0.00   0.00   0.053   0.00   0.00       ATOM   1383   C   TYR   411   8.732   −9.270   −15.956   0.00   0.00   0.396   9.82   4.00       ATOM   1384   O   TYR   411   9.152   −8.707   −16.962   0.00   0.00   −0.396   8.17   −17.40       ATOM   1385   CB   TYR   411   8.775   −7.956   −13.970   0.00   0.00   −0.106   12.77   4.00       ATOM   1386   HB1   TYR   411   9.622   −7.428   −14.407   0.00   0.00   0.053   0.00   0.00       ATOM   1387   HB2   TYR   411   9.215   −8.709   −13.316   0.00   0.00   0.053   0.00   0.00       ATOM   1388   CG   TYR   411   8.130   −6.971   −13.055   0.00   0.00   0.000   7.26   0.60       ATOM   1389   CD1   TYR   411   7.796   −5.706   −13.481   0.00   0.00   −0.127   10.80   0.60       ATOM   1390   HD1   TYR   411   7.993   −5.414   −14.513   0.00   0.00   0.127   0.00   0.00       ATOM   1391   CD2   TYR   411   7.901   −7.299   −11.743   0.00   0.00   −0.127   10.80   0.60       ATOM   1392   HD2   TYR   411   8.185   −8.288   −11.385   0.00   0.00   0.127   0.00   0.00       ATOM   1393   CE1   TYR   411   7.216   −4.806   −12.617   0.00   0.00   −0.127   10.80   0.60       ATOM   1394   HE1   TYR   411   6.946   −3.810   −12.969   0.00   0.00   0.127   0.00   0.00       ATOM   1395   CE2   TYR   411   7.323   −6.412   −10.871   0.00   0.00   −0.127   10.80   0.60       ATOM   1396   HE2   TYR   411   7.141   −6.700   −9.836   0.00   0.00   0.127   0.00   0.00       ATOM   1397   CZ   TYR   411   6.976   −5.160   −11.311   0.00   0.00   0.027   7.26   0.60       ATOM   1398   OH   TYR   411   6.384   −4.245   −10.418   0.00   0.00   −0.451   10.94   −17.40       ATOM   1399   HH   TYR   411   6.870   −3.339   −10.481   0.00   0.00   0.424   0.00   0.00       ATOM   1400   N   THR   412   9.098   −10.532   −15.655   0.00   0.00   −0.650   9.00   −17.40       ATOM   1401   HN   THR   412   8.699   −11.007   −14.833   0.00   0.00   0.439   0.00   0.00       ATOM   1402   CA   THR   412   10.051   −11.209   −16.492   0.00   0.00   0.158   9.40   4.00       ATOM   1403   HA   THR   412   10.956   −10.603   −16.517   0.00   0.00   0.053   0.00   0.00       ATOM   1404   C   THR   412   9.449   −11.336   −17.845   0.00   0.00   0.396   9.82   4.00       ATOM   1405   O   THR   412   10.143   −11.237   −18.855   0.00   0.00   −0.396   8.17   −17.40       ATOM   1406   CB   THR   412   10.447   −12.588   −16.018   0.00   0.00   0.060   9.40   4.00       ATOM   1407   HB   THR   412   10.645   −12.581   −14.946   0.00   0.00   0.053   0.00   0.00       ATOM   1408   OG1   THR   412   11.624   −13.011   −16.691   0.00   0.00   −0.537   11.04   −17.40       ATOM   1409   HG1   THR   412   11.620   −12.645   −17.654   0.00   0.00   0.424   0.00   0.00       ATOM   1410   CG2   THR   412   9.322   −13.597   −16.298   0.00   0.00   −0.159   16.15   4.00       ATOM   1411   HG21   THR   412   9.624   −14.585   −15.950   0.00   0.00   0.053   0.00   0.00       ATOM   1412   HG22   THR   412   8.418   −13.289   −15.773   0.00   0.00   0.053   0.00   0.00       ATOM   1413   HG23   THR   412   9.125   −13.634   −17.369   0.00   0.00   0.053   0.00   0.00       ATOM   1414   N   MET   413   8.126   −11.560   −17.894   0.00   0.00   −0.650   9.00   −17.40       ATOM   1415   HN   MET   413   7.584   −11.665   −17.025   0.00   0.00   0.439   0.00   0.00       ATOM   1416   CA   MET   413   7.479   −11.651   −19.163   0.00   0.00   0.158   9.40   4.00       ATOM   1417   HA   MET   413   7.932   −12.467   −19.726   0.00   0.00   0.053   0.00   0.00       ATOM   1418   C   MET   413   7.663   −10.358   −19.884   0.00   0.00   0.396   9.82   4.00       ATOM   1419   O   MET   413   7.962   −10.368   −21.070   0.00   0.00   −0.396   8.17   −17.40       ATOM   1420   CB   MET   413   5.975   −11.960   −19.052   0.00   0.00   −0.106   12.77   4.00       ATOM   1421   HB1   MET   413   5.399   −11.583   −19.897   0.00   0.00   0.053   0.00   0.00       ATOM   1422   HB2   MET   413   5.515   −11.526   −18.164   0.00   0.00   0.053   0.00   0.00       ATOM   1423   CG   MET   413   5.675   −13.461   −18.983   0.00   0.00   −0.041   12.77   4.00       ATOM   1424   HG1   MET   413   6.083   −13.926   −19.881   0.00   0.00   0.053   0.00   0.00       ATOM   1425   HG2   MET   413   4.593   −13.585   −18.936   0.00   0.00   0.053   0.00   0.00       ATOM   1426   SD   MET   413   6.374   −14.344   −17.561   0.00   0.00   −0.130   16.39   −6.40       ATOM   1427   CE   MET   413   5.950   −16.002   −18.163   0.00   0.00   −0.094   16.15   4.00       ATOM   1428   HE1   MET   413   6.286   −16.748   −17.442   0.00   0.00   0.053   0.00   0.00       ATOM   1429   HE2   MET   413   4.870   −16.079   −18.288   0.00   0.00   0.053   0.00   0.00       ATOM   1430   HE3   MET   413   6.439   −16.177   −19.121   0.00   0.00   0.053   0.00   0.00       ATOM   1431   N   PHE   414   7.511   −9.204   −19.211   0.00   0.00   −0.650   9.00   −17.40       ATOM   1432   HN   PHE   414   7.276   −9.214   −18.208   0.00   0.00   0.439   0.00   0.00       ATOM   1433   CA   PHE   414   7.680   −7.957   −19.903   0.00   0.00   0.158   9.40   4.00       ATOM   1434   HA   PHE   414   6.964   −7.926   −20.724   0.00   0.00   0.053   0.00   0.00       ATOM   1435   C   PHE   414   9.036   −7.733   −20.487   0.00   0.00   0.396   9.82   4.00       ATOM   1436   O   PHE   414   9.103   −7.591   −21.710   0.00   0.00   −0.396   8.17   −17.40       ATOM   1437   CB   PHE   414   7.256   −6.753   −19.068   0.00   0.00   −0.106   12.77   4.00       ATOM   1438   HB1   PHE   414   7.978   −5.938   −19.122   0.00   0.00   0.053   0.00   0.00       ATOM   1439   HB2   PHE   414   7.146   −7.000   −18.012   0.00   0.00   0.053   0.00   0.00       ATOM   1440   CG   PHE   414   5.994   −6.465   −19.738   0.00   0.00   0.000   7.26   0.60       ATOM   1441   CD1   PHE   414   5.166   −7.501   −20.084   0.00   0.00   −0.127   10.80   0.60       ATOM   1442   HD1   PHE   414   5.448   −8.526   −19.844   0.00   0.00   0.127   0.00   0.00       ATOM   1443   CD2   PHE   414   5.662   −5.172   −20.020   0.00   0.00   −0.127   10.80   0.60       ATOM   1444   HD2   PHE   414   6.325   −4.352   −19.744   0.00   0.00   0.127   0.00   0.00       ATOM   1445   CE1   PHE   414   3.987   −7.252   −20.729   0.00   0.00   −0.127   10.80   0.60       ATOM   1446   HE1   PHE   414   3.330   −8.074   −21.014   0.00   0.00   0.127   0.00   0.00       ATOM   1447   CE2   PHE   414   4.482   −4.932   −20.655   0.00   0.00   −0.127   10.80   0.60       ATOM   1448   HE2   PHE   414   4.199   −3.905   −20.884   0.00   0.00   0.127   0.00   0.00       ATOM   1449   CZ   PHE   414   3.640   −5.956   −21.013   0.00   0.00   −0.127   10.80   0.60       ATOM   1450   HZ   PHE   414   2.700   −5.740   −21.521   0.00   0.00   0.127   0.00   0.00       ATOM   1451   N   PRO   415   10.132   −7.649   −19.783   0.00   0.00   −0.422   9.00   −17.40       ATOM   1452   CA   PRO   415   11.291   −7.499   −20.602   0.00   0.00   0.158   9.40   4.00       ATOM   1453   HA   PRO   415   11.050   −6.791   −21.395   0.00   0.00   0.053   0.00   0.00       ATOM   1454   CD   PRO   415   10.231   −6.741   −18.645   0.00   0.00   0.105   12.77   4.00       ATOM   1455   HD1   PRO   415   9.688   −7.243   −17.844   0.00   0.00   0.053   0.00   0.00       ATOM   1456   HD2   PRO   415   9.760   −5.819   −18.987   0.00   0.00   0.053   0.00   0.00       ATOM   1457   C   PRO   415   11.796   −8.742   −21.265   0.00   0.00   0.396   9.82   4.00       ATOM   1458   O   PRO   415   12.422   −8.611   −22.315   0.00   0.00   −0.396   8.17   −17.40       ATOM   1459   CB   PRO   415   12.348   −6.745   −19.785   0.00   0.00   −0.106   12.77   4.00       ATOM   1460   HB1   PRO   415   12.474   −5.794   −20.303   0.00   0.00   0.053   0.00   0.00       ATOM   1461   HB2   PRO   415   13.231   −7.383   −19.818   0.00   0.00   0.053   0.00   0.00       ATOM   1462   CG   PRO   415   11.736   −6.609   −18.385   0.00   0.00   −0.106   12.77   4.00       ATOM   1463   HG1   PRO   415   11.987   −5.647   −17.939   0.00   0.00   0.053   0.00   0.00       ATOM   1464   HG2   PRO   415   12.102   −7.391   −17.720   0.00   0.00   0.053   0.00   0.00       ATOM   1465   N   HIS   416   11.588   −9.944   −20.690   0.00   0.00   −0.650   9.00   −17.40       ATOM   1466   HN   HIS   416   11.016   −10.042   −19.839   0.00   0.00   0.439   0.00   0.00       ATOM   1467   CA   HIS   416   12.201   −11.082   −21.319   0.00   0.00   0.158   9.40   4.00       ATOM   1468   HA   HIS   416   13.250   −10.842   −21.493   0.00   0.00   0.053   0.00   0.00       ATOM   1469   C   HIS   416   11.625   −11.502   −22.637   0.00   0.00   0.396   9.82   4.00       ATOM   1470   O   HIS   416   12.233   −11.299   −23.687   0.00   0.00   −0.396   8.17   −17.40       ATOM   1471   CB   HIS   416   12.174   −12.360   −20.461   0.00   0.00   −0.106   12.77   4.00       ATOM   1472   HB1   HIS   416   12.118   −13.276   −21.050   0.00   0.00   0.053   0.00   0.00       ATOM   1473   HB2   HIS   416   11.326   −12.405   −19.778   0.00   0.00   0.053   0.00   0.00       ATOM   1474   CG   HIS   416   13.384   −12.521   −19.597   0.00   0.00   0.241   7.26   0.60       ATOM   1475   ND1   HIS   416   13.614   −13.607   −18.782   0.00   0.00   −0.481   9.25   −17.40       ATOM   1476   CD2   HIS   416   14.471   −11.715   −19.454   0.00   0.00   −0.177   10.80   0.60       ATOM   1477   HD2   HIS   416   14.608   −10.762   −19.965   0.00   0.00   0.127   0.00   0.00       ATOM   1478   CE1   HIS   416   14.821   −13.407   −18.194   0.00   0.00   0.064   10.80   0.60       ATOM   1479   HE1   HIS   416   15.278   −14.104   −17.491   0.00   0.00   0.127   0.00   0.00       ATOM   1480   NE2   HIS   416   15.378   −12.271   −18.572   0.00   0.00   −0.292   9.25   −17.40       ATOM   1481   HE2   HIS   416   16.286   −11.885   −18.276   0.00   0.00   0.393   0.00   0.00       ATOM   1482   N   THR   417   10.415   −12.097   −22.606   0.00   0.00   −0.650   9.00   −17.40       ATOM   1483   HN   THR   417   9.839   −12.059   −21.753   0.00   0.00   0.439   0.00   0.00       ATOM   1484   CA   THR   417   9.934   −12.786   −23.777   0.00   0.00   0.158   9.40   4.00       ATOM   1485   HA   THR   417   10.797   −13.264   −24.240   0.00   0.00   0.053   0.00   0.00       ATOM   1486   C   THR   417   9.257   −12.013   −24.880   0.00   0.00   0.396   9.82   4.00       ATOM   1487   O   THR   417   9.592   −12.248   −26.039   0.00   0.00   −0.396   8.17   −17.40       ATOM   1488   CB   THR   417   9.008   −13.926   −23.465   0.00   0.00   0.060   9.40   4.00       ATOM   1489   HB   THR   417   8.847   −14.495   −24.381   0.00   0.00   0.053   0.00   0.00       ATOM   1490   OG1   THR   417   7.760   −13.444   −22.993   0.00   0.00   −0.537   11.04   −17.40       ATOM   1491   HG1   THR   417   7.787   −12.416   −22.937   0.00   0.00   0.424   0.00   0.00       ATOM   1492   CG2   THR   417   9.670   −14.803   −22.389   0.00   0.00   −0.159   16.15   4.00       ATOM   1493   HG21   THR   417   9.014   −15.639   −22.146   0.00   0.00   0.053   0.00   0.00       ATOM   1494   HG22   THR   417   10.620   −15.184   −22.764   0.00   0.00   0.053   0.00   0.00       ATOM   1495   HG23   THR   417   9.846   −14.208   −21.493   0.00   0.00   0.053   0.00   0.00       ATOM   1496   N   PRO   418   8.353   −11.106   −24.576   0.00   0.00   −0.422   9.00   −17.40       ATOM   1497   CA   PRO   418   7.407   −10.624   −25.561   0.00   0.00   0.158   9.40   4.00       ATOM   1498   HA   PRO   418   6.707   −11.430   −25.783   0.00   0.00   0.053   0.00   0.00       ATOM   1499   CD   PRO   418   8.745   −10.008   −23.715   0.00   0.00   0.105   12.77   4.00       ATOM   1500   HD1   PRO   418   9.778   −9.773   −23.973   0.00   0.00   0.053   0.00   0.00       ATOM   1501   HD2   PRO   418   8.643   −10.372   −22.693   0.00   0.00   0.053   0.00   0.00       ATOM   1502   C   PRO   418   8.012   −10.189   −26.854   0.00   0.00   0.396   9.82   4.00       ATOM   1503   O   PRO   418   7.589   −10.650   −27.910   0.00   0.00   −0.396   8.17   −17.40       ATOM   1504   CB   PRO   418   6.673   −9.479   −24.882   0.00   0.00   −0.106   12.77   4.00       ATOM   1505   HB1   PRO   418   5.842   −9.843   −24.278   0.00   0.00   0.053   0.00   0.00       ATOM   1506   HB2   PRO   418   6.266   −8.780   −25.613   0.00   0.00   0.053   0.00   0.00       ATOM   1507   CG   PRO   418   7.779   −8.849   −24.029   0.00   0.00   −0.106   12.77   4.00       ATOM   1508   HG1   PRO   418   7.266   −8.457   −23.151   0.00   0.00   0.053   0.00   0.00       ATOM   1509   HG2   PRO   418   8.215   −8.076   −24.662   0.00   0.00   0.053   0.00   0.00       ATOM   1510   N   ASP   419   9.001   −9.299   −26.774   0.00   0.00   −0.650   9.00   −17.40       ATOM   1511   HN   ASP   419   9.255   −8.968   −25.832   0.00   0.00   0.439   0.00   0.00       ATOM   1512   CA   ASP   419   9.742   −8.761   −27.869   0.00   0.00   0.158   9.40   4.00       ATOM   1513   HA   ASP   419   10.333   −9.520   −28.381   0.00   0.00   0.053   0.00   0.00       ATOM   1514   C   ASP   419   10.551   −7.785   −27.119   0.00   0.00   0.396   9.82   4.00       ATOM   1515   O   ASP   419   10.328   −6.578   −27.205   0.00   0.00   −0.396   8.17   −17.40       ATOM   1516   CB   ASP   419   8.880   −7.978   −28.880   0.00   0.00   −0.336   12.77   4.00       ATOM   1517   HB1   ASP   419   8.448   −7.111   −28.380   0.00   0.00   0.053   0.00   0.00       ATOM   1518   HB2   ASP   419   8.087   −8.629   −29.249   0.00   0.00   0.053   0.00   0.00       ATOM   1519   CG   ASP   419   9.763   −7.525   −30.038   0.00   0.00   0.297   9.82   4.00       ATOM   1520   OD1   ASP   419   10.919   −7.110   −29.763   0.00   0.00   −0.534   8.17   −18.95       ATOM   1521   OD2   ASP   419   9.290   −7.576   −31.205   0.00   0.00   −0.534   8.17   −18.95       ATOM   1522   N   ASN   420   11.514   −8.322   −26.348   0.00   0.00   −0.650   9.00   −17.40       ATOM   1523   HN   ASN   420   11.746   −9.319   −26.459   0.00   0.00   0.439   0.00   0.00       ATOM   1524   CA   ASN   420   12.221   −7.550   −25.382   0.00   0.00   0.158   9.40   4.00       ATOM   1525   HA   ASN   420   12.768   −8.266   −24.769   0.00   0.00   0.053   0.00   0.00       ATOM   1526   C   ASN   420   11.185   −6.809   −24.615   0.00   0.00   0.396   9.82   4.00       ATOM   1527   O   ASN   420   10.066   −7.289   −24.473   0.00   0.00   −0.396   8.17   −17.40       ATOM   1528   CB   ASN   420   13.354   −6.633   −25.912   0.00   0.00   −0.106   12.77   4.00       ATOM   1529   HB1   ASN   420   14.117   −7.185   −26.461   0.00   0.00   0.053   0.00   0.00       ATOM   1530   HB2   ASN   420   13.876   −6.107   −25.112   0.00   0.00   0.053   0.00   0.00       ATOM   1531   CG   ASN   420   12.842   −5.561   −26.860   0.00   0.00   0.396   9.82   4.00       ATOM   1532   OD1   ASN   420   12.028   −4.719   −26.486   0.00   0.00   −0.396   8.17   −17.40       ATOM   1533   ND2   ASN   420   13.345   −5.582   −28.124   0.00   0.00   −0.879   13.25   −17.40       ATOM   1534   HD21   ASN   420   14.026   −6.306   −28.395   0.00   0.00   0.439   0.00   0.00       ATOM   1535   HD22   ASN   420   13.045   −4.874   −28.809   0.00   0.00   0.439   0.00   0.00       ATOM   1536   N   SER   421   11.496   −5.628   −24.086   0.00   0.00   −0.650   9.00   −17.40       ATOM   1537   HN   SER   421   12.397   −5.177   −24.300   0.00   0.00   0.439   0.00   0.00       ATOM   1538   CA   SER   421   10.557   −5.001   −23.217   0.00   0.00   0.158   9.40   4.00       ATOM   1539   HA   SER   421   9.695   −5.653   −23.074   0.00   0.00   0.053   0.00   0.00       ATOM   1540   C   SER   421   10.107   −3.724   −23.807   0.00   0.00   0.396   9.82   4.00       ATOM   1541   O   SER   421   9.481   −3.694   −24.858   0.00   0.00   −0.396   8.17   −17.40       ATOM   1542   CB   SER   421   11.227   −4.717   −21.871   0.00   0.00   0.007   12.77   4.00       ATOM   1543   HB1   SER   421   11.303   −5.656   −21.323   0.00   0.00   0.053   0.00   0.00       ATOM   1544   HB2   SER   421   10.609   −4.003   −21.327   0.00   0.00   0.053   0.00   0.00       ATOM   1545   OG   SER   421   12.516   −4.177   −22.122   0.00   0.00   −0.537   11.04   −17.40       ATOM   1546   HG   SER   421   13.197   −4.599   −21.475   0.00   0.00   0.424   0.00   0.00       ATOM   1547   N   PHE   422   10.398   −2.647   −23.070   0.00   0.00   −0.650   9.00   −17.40       ATOM   1548   HN   PHE   422   10.940   −2.826   −22.212   0.00   0.00   0.439   0.00   0.00       ATOM   1549   CA   PHE   422   10.058   −1.285   −23.314   0.00   0.00   0.158   9.40   4.00       ATOM   1550   HA   PHE   422   10.678   −0.855   −24.101   0.00   0.00   0.053   0.00   0.00       ATOM   1551   C   PHE   422   10.313   −0.672   −22.000   0.00   0.00   0.396   9.82   4.00       ATOM   1552   O   PHE   422   11.432   −0.504   −21.522   0.00   0.00   −0.396   8.17   −17.40       ATOM   1553   CB   PHE   422   8.536   −0.990   −23.401   0.00   0.00   −0.106   12.77   4.00       ATOM   1554   HB1   PHE   422   8.381   0.022   −23.026   0.00   0.00   0.053   0.00   0.00       ATOM   1555   HB2   PHE   422   8.028   −1.730   −22.782   0.00   0.00   0.053   0.00   0.00       ATOM   1556   CG   PHE   422   7.872   −1.042   −24.739   0.00   0.00   0.000   7.26   0.60       ATOM   1557   CD1   PHE   422   7.840   0.096   −25.511   0.00   0.00   −0.127   10.80   0.60       ATOM   1558   HD1   PHE   422   8.314   1.005   −25.140   0.00   0.00   0.127   0.00   0.00       ATOM   1559   CD2   PHE   422   7.235   −2.168   −25.207   0.00   0.00   −0.127   10.80   0.60       ATOM   1560   HD2   PHE   422   7.220   −3.072   −24.599   0.00   0.00   0.127   0.00   0.00       ATOM   1561   CE1   PHE   422   7.224   0.113   −26.738   0.00   0.00   −0.127   10.80   0.60       ATOM   1562   HE1   PHE   422   7.220   1.023   −27.337   0.00   0.00   0.127   0.00   0.00       ATOM   1563   CE2   PHE   422   6.617   −2.163   −26.436   0.00   0.00   −0.127   10.80   0.60       ATOM   1564   HE2   PHE   422   6.129   −3.066   −26.802   0.00   0.00   0.127   0.00   0.00       ATOM   1565   CZ   PHE   422   6.613   −1.023   −27.205   0.00   0.00   −0.127   10.80   0.60       ATOM   1566   HZ   PHE   422   6.127   −1.022   −28.181   0.00   0.00   0.127   0.00   0.00       ATOM   1567   N   LEU   423   9.167   −0.353   −21.405   0.00   0.00   −0.650   9.00   −17.40       ATOM   1568   HN   LEU   423   8.317   −0.556   −21.950   0.00   0.00   0.439   0.00   0.00       ATOM   1569   CA   LEU   423   8.946   0.224   −20.133   0.00   0.00   0.158   9.40   4.00       ATOM   1570   HA   LEU   423   9.722   −0.038   −19.413   0.00   0.00   0.053   0.00   0.00       ATOM   1571   C   LEU   423   7.632   −0.412   −19.872   0.00   0.00   0.396   9.82   4.00       ATOM   1572   O   LEU   423   7.130   −1.114   −20.748   0.00   0.00   −0.396   8.17   −17.40       ATOM   1573   CB   LEU   423   8.670   1.738   −20.217   0.00   0.00   −0.106   12.77   4.00       ATOM   1574   HB1   LEU   423   8.696   2.144   −19.206   0.00   0.00   0.053   0.00   0.00       ATOM   1575   HB2   LEU   423   7.687   1.879   −20.665   0.00   0.00   0.053   0.00   0.00       ATOM   1576   CG   LEU   423   9.685   2.543   −21.065   0.00   0.00   −0.053   9.40   4.00       ATOM   1577   HG   LEU   423   10.714   2.329   −20.775   0.00   0.00   0.053   0.00   0.00       ATOM   1578   CD1   LEU   423   9.561   2.218   −22.565   0.00   0.00   −0.159   16.15   4.00       ATOM   1579   HD11   LEU   423   10.290   2.803   −23.126   0.00   0.00   0.053   0.00   0.00       ATOM   1580   HD12   LEU   423   9.749   1.156   −22.724   0.00   0.00   0.053   0.00   0.00       ATOM   1581   HD13   LEU   423   8.556   2.464   −22.909   0.00   0.00   0.053   0.00   0.00       ATOM   1582   CD2   LEU   423   9.561   4.052   −20.808   0.00   0.00   −0.159   16.15   4.00       ATOM   1583   HD21   LEU   423   10.288   4.586   −21.420   0.00   0.00   0.053   0.00   0.00       ATOM   1584   HD22   LEU   423   8.556   4.384   −21.067   0.00   0.00   0.053   0.00   0.00       ATOM   1585   HD23   LEU   423   9.751   4.259   −19.755   0.00   0.00   0.053   0.00   0.00       ATOM   1586   N   GLY   424   7.032   −0.231   −18.693   0.00   0.00   −0.650   9.00   −17.40       ATOM   1587   HN   GLY   424   7.464   0.310   −17.930   0.00   0.00   0.439   0.00   0.00       ATOM   1588   CA   GLY   424   5.747   −0.843   −18.568   0.00   0.00   0.105   9.40   4.00       ATOM   1589   HA1   GLY   424   5.910   −1.905   −18.385   0.00   0.00   0.053   0.00   0.00       ATOM   1590   HA2   GLY   424   5.215   −0.675   −19.505   0.00   0.00   0.053   0.00   0.00       ATOM   1591   C   GLY   424   5.058   −0.193   −17.426   0.00   0.00   0.396   9.82   4.00       ATOM   1592   O   GLY   424   5.705   0.205   −16.456   0.00   0.00   −0.396   8.17   −17.40       ATOM   1593   N   PHE   425   3.722   −0.031   −17.508   0.00   0.00   −0.650   9.00   −17.40       ATOM   1594   HN   PHE   425   3.167   −0.263   −18.344   0.00   0.00   0.439   0.00   0.00       ATOM   1595   CA   PHE   425   3.163   0.498   −16.305   0.00   0.00   0.158   9.40   4.00       ATOM   1596   HA   PHE   425   4.013   0.766   −15.677   0.00   0.00   0.053   0.00   0.00       ATOM   1597   C   PHE   425   2.337   −0.599   −15.727   0.00   0.00   0.396   9.82   4.00       ATOM   1598   O   PHE   425   1.537   −1.237   −16.413   0.00   0.00   −0.396   8.17   −17.40       ATOM   1599   CB   PHE   425   2.388   1.843   −16.398   0.00   0.00   −0.106   12.77   4.00       ATOM   1600   HB1   PHE   425   2.850   2.433   −17.190   0.00   0.00   0.053   0.00   0.00       ATOM   1601   HB2   PHE   425   2.475   2.338   −15.431   0.00   0.00   0.053   0.00   0.00       ATOM   1602   CG   PHE   425   0.928   1.783   −16.713   0.00   0.00   0.000   7.26   0.60       ATOM   1603   CD1   PHE   425   0.048   1.561   −15.678   0.00   0.00   −0.127   10.80   0.60       ATOM   1604   HD1   PHE   425   0.435   1.415   −14.670   0.00   0.00   0.127   0.00   0.00       ATOM   1605   CD2   PHE   425   0.423   2.001   −17.977   0.00   0.00   −0.127   10.80   0.60       ATOM   1606   HD2   PHE   425   1.102   2.207   −18.805   0.00   0.00   0.127   0.00   0.00       ATOM   1607   CE1   PHE   425   −1.308   1.520   −15.891   0.00   0.00   −0.127   10.80   0.60       ATOM   1608   HE1   PHE   425   −1.988   1.332   −15.060   0.00   0.00   0.127   0.00   0.00       ATOM   1609   CE2   PHE   425   −0.937   1.960   −18.199   0.00   0.00   −0.127   10.80   0.60       ATOM   1610   HE2   PHE   425   −1.328   2.121   −19.204   0.00   0.00   0.127   0.00   0.00       ATOM   1611   CZ   PHE   425   −1.802   1.717   −17.157   0.00   0.00   −0.127   10.80   0.60       ATOM   1612   HZ   PHE   425   −2.877   1.681   −17.336   0.00   0.00   0.127   0.00   0.00       ATOM   1613   N   VAL   426   2.552   −0.875   −14.428   0.00   0.00   −0.650   9.00   −17.40       ATOM   1614   HN   VAL   426   3.190   −0.297   −13.862   0.00   0.00   0.439   0.00   0.00       ATOM   1615   CA   VAL   426   1.871   −1.992   −13.856   0.00   0.00   0.158   9.40   4.00       ATOM   1616   HA   VAL   426   1.595   −2.690   −14.647   0.00   0.00   0.053   0.00   0.00       ATOM   1617   C   VAL   426   0.645   −1.517   −13.158   0.00   0.00   0.396   9.82   4.00       ATOM   1618   O   VAL   426   0.687   −0.584   −12.354   0.00   0.00   −0.396   8.17   −17.40       ATOM   1619   CB   VAL   426   2.697   −2.798   −12.894   0.00   0.00   −0.053   9.40   4.00       ATOM   1620   HB   VAL   426   3.662   −3.030   −13.345   0.00   0.00   0.053   0.00   0.00       ATOM   1621   CG1   VAL   426   2.920   −1.992   −11.603   0.00   0.00   −0.159   16.15   4.00       ATOM   1622   HG11   VAL   426   3.519   −2.579   −10.907   0.00   0.00   0.053   0.00   0.00       ATOM   1623   HG12   VAL   426   3.442   −1.064   −11.839   0.00   0.00   0.053   0.00   0.00       ATOM   1624   HG13   VAL   426   1.957   −1.761   −11.147   0.00   0.00   0.053   0.00   0.00       ATOM   1625   CG2   VAL   426   1.986   −4.141   −12.685   0.00   0.00   −0.159   16.15   4.00       ATOM   1626   HG21   VAL   426   2.561   −4.753   −11.990   0.00   0.00   0.053   0.00   0.00       ATOM   1627   HG22   VAL   426   0.991   −3.966   −12.277   0.00   0.00   0.053   0.00   0.00       ATOM   1628   HG23   VAL   426   1.901   −4.660   −13.640   0.00   0.00   0.053   0.00   0.00       ATOM   1629   N   VAL   427   −0.503   −2.148   −13.476   0.00   0.00   −0.650   9.00   −17.40       ATOM   1630   HN   VAL   427   −0.519   −2.918   −14.160   0.00   0.00   0.439   0.00   0.00       ATOM   1631   CA   VAL   427   −1.696   −1.708   −12.827   0.00   0.00   0.158   9.40   4.00       ATOM   1632   HA   VAL   427   −1.407   −1.053   −12.005   0.00   0.00   0.053   0.00   0.00       ATOM   1633   C   VAL   427   −2.417   −2.919   −12.322   0.00   0.00   0.396   9.82   4.00       ATOM   1634   O   VAL   427   −2.628   −3.898   −13.039   0.00   0.00   −0.396   8.17   −17.40       ATOM   1635   CB   VAL   427   −2.584   −0.904   −13.743   0.00   0.00   −0.053   9.40   4.00       ATOM   1636   HB   VAL   427   −2.050   −0.589   −14.639   0.00   0.00   0.053   0.00   0.00       ATOM   1637   CG1   VAL   427   −3.806   −1.718   −14.197   0.00   0.00   −0.159   16.15   4.00       ATOM   1638   HG11   VAL   427   −4.425   −1.109   −14.856   0.00   0.00   0.053   0.00   0.00       ATOM   1639   HG12   VAL   427   −3.473   −2.607   −14.732   0.00   0.00   0.053   0.00   0.00       ATOM   1640   HG13   VAL   427   −4.389   −2.016   −13.325   0.00   0.00   0.053   0.00   0.00       ATOM   1641   CG2   VAL   427   −2.854   0.451   −13.079   0.00   0.00   −0.159   16.15   4.00       ATOM   1642   HG21   VAL   427   −3.495   1.051   −13.724   0.00   0.00   0.053   0.00   0.00       ATOM   1643   HG22   VAL   427   −3.349   0.294   −12.120   0.00   0.00   0.053   0.00   0.00       ATOM   1644   HG23   VAL   427   −1.910   0.972   −12.919   0.00   0.00   0.053   0.00   0.00       ATOM   1645   N   GLU   428   −2.809   −2.885   −11.036   0.00   0.00   −0.650   9.00   −17.40       ATOM   1646   HN   GLU   428   −2.637   −2.048   −10.461   0.00   0.00   0.439   0.00   0.00       ATOM   1647   CA   GLU   428   −3.466   −4.023   −10.477   0.00   0.00   0.158   9.40   4.00       ATOM   1648   HA   GLU   428   −2.985   −4.927   −10.850   0.00   0.00   0.053   0.00   0.00       ATOM   1649   C   GLU   428   −4.909   −4.002   −10.887   0.00   0.00   0.396   9.82   4.00       ATOM   1650   O   GLU   428   −5.448   −2.995   −11.343   0.00   0.00   −0.396   8.17   −17.40       ATOM   1651   CB   GLU   428   −3.332   −4.129   −8.945   0.00   0.00   −0.106   12.77   4.00       ATOM   1652   HB1   GLU   428   −2.714   −4.978   −8.654   0.00   0.00   0.053   0.00   0.00       ATOM   1653   HB2   GLU   428   −4.302   −4.256   −8.465   0.00   0.00   0.053   0.00   0.00       ATOM   1654   CG   GLU   428   −2.689   −2.871   −8.346   0.00   0.00   −0.336   12.77   4.00       ATOM   1655   HG1   GLU   428   −3.469   −2.164   −8.063   0.00   0.00   0.053   0.00   0.00       ATOM   1656   HG2   GLU   428   −2.033   −2.412   −9.085   0.00   0.00   0.053   0.00   0.00       ATOM   1657   CD   GLU   428   −1.877   −3.254   −7.112   0.00   0.00   0.297   9.82   4.00       ATOM   1658   OE1   GLU   428   −1.264   −4.353   −7.111   0.00   0.00   −0.534   8.17   −18.95       ATOM   1659   OE2   GLU   428   −1.869   −2.441   −6.147   0.00   0.00   −0.534   8.17   −18.95       ATOM   1660   N   GLN   429   −5.566   −5.166   −10.716   0.00   0.00   −0.650   9.00   −17.40       ATOM   1661   HN   GLN   429   −5.044   −5.937   −10.275   0.00   0.00   0.439   0.00   0.00       ATOM   1662   CA   GLN   429   −6.928   −5.431   −11.093   0.00   0.00   0.158   9.40   4.00       ATOM   1663   HA   GLN   429   −7.046   −5.312   −12.170   0.00   0.00   0.053   0.00   0.00       ATOM   1664   C   GLN   429   −7.845   −4.479   −10.395   0.00   0.00   0.396   9.82   4.00       ATOM   1665   O   GLN   429   −8.883   −4.085   −10.928   0.00   0.00   −0.396   8.17   −17.40       ATOM   1666   CB   GLN   429   −7.356   −6.825   −10.618   0.00   0.00   −0.106   12.77   4.00       ATOM   1667   HB1   GLN   429   −7.081   −6.930   −9.568   0.00   0.00   0.053   0.00   0.00       ATOM   1668   HB2   GLN   429   −6.839   −7.569   −11.225   0.00   0.00   0.053   0.00   0.00       ATOM   1669   CG   GLN   429   −8.855   −7.087   −10.736   0.00   0.00   −0.106   12.77   4.00       ATOM   1670   HG1   GLN   429   −9.054   −7.299   −11.786   0.00   0.00   0.053   0.00   0.00       ATOM   1671   HG2   GLN   429   −9.359   −6.181   −10.398   0.00   0.00   0.053   0.00   0.00       ATOM   1672   CD   GLN   429   −9.162   −8.280   −9.843   0.00   0.00   0.396   9.82   4.00       ATOM   1673   OE1   GLN   429   −8.401   −9.244   −9.778   0.00   0.00   −0.396   8.17   −17.40       ATOM   1674   NE2   GLN   429   −10.313   −8.209   −9.124   0.00   0.00   −0.879   13.25   −17.40       ATOM   1675   HE21   GLN   429   −10.922   −7.383   −9.208   0.00   0.00   0.439   0.00   0.00       ATOM   1676   HE22   GLN   429   −10.576   −8.981   −8.495   0.00   0.00   0.439   0.00   0.00       ATOM   1677   N   HIS   430   −7.476   −4.131   −9.156   0.00   0.00   −0.650   9.00   −17.40       ATOM   1678   HN   HIS   430   −6.554   −4.465   −8.842   0.00   0.00   0.439   0.00   0.00       ATOM   1679   CA   HIS   430   −8.221   −3.346   −8.219   0.00   0.00   0.158   9.40   4.00       ATOM   1680   HA   HIS   430   −9.234   −3.725   −8.081   0.00   0.00   0.053   0.00   0.00       ATOM   1681   C   HIS   430   −8.350   −1.912   −8.660   0.00   0.00   0.396   9.82   4.00       ATOM   1682   O   HIS   430   −9.312   −1.238   −8.302   0.00   0.00   −0.396   8.17   −17.40       ATOM   1683   CB   HIS   430   −7.503   −3.356   −6.867   0.00   0.00   −0.106   12.77   4.00       ATOM   1684   HB1   HIS   430   −8.216   −3.198   −6.058   0.00   0.00   0.053   0.00   0.00       ATOM   1685   HB2   HIS   430   −6.754   −2.565   −6.830   0.00   0.00   0.053   0.00   0.00       ATOM   1686   CG   HIS   430   −6.816   −4.677   −6.649   0.00   0.00   0.241   7.26   0.60       ATOM   1687   ND1   HIS   430   −7.466   −5.879   −6.472   0.00   0.00   −0.481   9.25   −17.40       ATOM   1688   CD2   HIS   430   −5.486   −4.968   −6.613   0.00   0.00   −0.177   10.80   0.60       ATOM   1689   HD2   HIS   430   −4.688   −4.234   −6.723   0.00   0.00   0.127   0.00   0.00       ATOM   1690   CE1   HIS   430   −6.505   −6.828   −6.338   0.00   0.00   0.064   10.80   0.60       ATOM   1691   HE1   HIS   430   −6.714   −7.886   −6.183   0.00   0.00   0.127   0.00   0.00       ATOM   1692   NE2   HIS   430   −5.287   −6.323   −6.417   0.00   0.00   −0.292   9.25   −17.40       ATOM   1693   HE2   HIS   430   −4.390   −6.825   −6.348   0.00   0.00   0.393   0.00   0.00       ATOM   1694   N   LEU   431   −7.384   −1.383   −9.429   0.00   0.00   −0.650   9.00   −17.40       ATOM   1695   HN   LEU   431   −6.649   −1.981   −9.833   0.00   0.00   0.439   0.00   0.00       ATOM   1696   CA   LEU   431   −7.394   0.035   −9.678   0.00   0.00   0.158   9.40   4.00       ATOM   1697   HA   LEU   431   −7.813   0.606   −8.849   0.00   0.00   0.053   0.00   0.00       ATOM   1698   C   LEU   431   −3.201   0.406   −10.885   0.00   0.00   0.396   9.82   4.00       ATOM   1699   O   LEU   431   −8.345   −0.364   −11.335   0.00   0.00   −0.396   8.17   −17.40       ATOM   1700   CB   LEU   431   −5.978   0.591   −9.892   0.00   0.00   −0.106   12.77   4.00       ATOM   1701   HB1   LEU   431   −5.986   1.677   −9.990   0.00   0.00   0.053   0.00   0.00       ATOM   1702   HB2   LEU   431   −5.522   0.186   −10.795   0.00   0.00   0.053   0.00   0.00       ATOM   1703   CG   LEU   431   −5.051   0.243   −8.713   0.00   0.00   −0.053   9.40   4.00       ATOM   1704   HG   LEU   431   −4.842   −0.825   −8.652   0.00   0.00   0.053   0.00   0.00       ATOM   1705   CD1   LEU   431   −3.693   0.947   −8.813   0.00   0.00   −0.159   16.15   4.00       ATOM   1706   HD11   LEU   431   −3.075   0.669   −7.959   0.00   0.00   0.053   0.00   0.00       ATOM   1707   HD12   LEU   431   −3.194   0.646   −9.734   0.00   0.00   0.053   0.00   0.00       ATOM   1708   HD13   LEU   431   −3.842   2.027   −8.817   0.00   0.00   0.053   0.00   0.00       ATOM   1709   CD2   LEU   431   −5.745   0.497   −7.370   0.00   0.00   −0.159   16.15   4.00       ATOM   1710   HD21   LEU   431   −5.066   0.242   −6.556   0.00   0.00   0.053   0.00   0.00       ATOM   1711   HD22   LEU   431   −6.021   1.549   −7.296   0.00   0.00   0.053   0.00   0.00       ATOM   1712   HD23   LEU   431   −6.641   −0.119   −7.301   0.00   0.00   0.053   0.00   0.00       ATOM   1713   N   ASN   432   −8.776   1.630   −10.845   0.00   0.00   −0.650   9.00   −17.40       ATOM   1714   HN   ASN   432   −8.706   2.182   −9.978   0.00   0.00   0.439   0.00   0.00       ATOM   1715   CA   ASN   432   −9.479   2.187   −11.964   0.00   0.00   0.158   9.40   4.00       ATOM   1716   HA   ASN   432   −9.819   1.315   −12.523   0.00   0.00   0.053   0.00   0.00       ATOM   1717   C   ASN   432   −8.451   3.003   −12.666   0.00   0.00   0.396   9.82   4.00       ATOM   1718   O   ASN   432   −7.267   2.865   −12.382   0.00   0.00   −0.396   8.17   −17.40       ATOM   1719   CB   ASN   432   −10.613   3.156   −11.593   0.00   0.00   −0.106   12.77   4.00       ATOM   1720   HB1   ASN   432   −10.952   3.662   −12.497   0.00   0.00   0.053   0.00   0.00       ATOM   1721   HB2   ASN   432   −10.232   3.883   −10.876   0.00   0.00   0.053   0.00   0.00       ATOM   1722   CG   ASN   432   −11.752   2.363   −10.979   0.00   0.00   0.396   9.82   4.00       ATOM   1723   OD1   ASN   432   −11.654   1.151   −10.791   0.00   0.00   −0.396   8.17   −17.40       ATOM   1724   ND2   ASN   432   −12.871   3.069   −10.669   0.00   0.00   −0.879   13.25   −17.40       ATOM   1725   HD21   ASN   432   −12.905   4.083   −10.845   0.00   0.00   0.439   0.00   0.00       ATOM   1726   HD22   ASN   432   −13.685   2.590   −10.258   0.00   0.00   0.439   0.00   0.00       ATOM   1727   N   SER   433   −8.850   3.869   −13.615   0.00   0.00   −0.650   9.00   −17.40       ATOM   1728   HN   SER   433   −9.844   3.957   −13.872   0.00   0.00   0.439   0.00   0.00       ATOM   1729   CA   SER   433   −7.844   4.665   −14.257   0.00   0.00   0.158   9.40   4.00       ATOM   1730   HA   SER   433   −6.992   4.740   −13.582   0.00   0.00   0.053   0.00   0.00       ATOM   1731   C   SER   433   −8.427   6.014   −14.531   0.00   0.00   0.396   9.82   4.00       ATOM   1732   O   SER   433   −9.642   6.196   −14.494   0.00   0.00   −0.396   8.17   −17.40       ATOM   1733   CB   SER   433   −7.380   4.094   −15.607   0.00   0.00   0.007   12.77   4.00       ATOM   1734   HB1   SER   433   −7.029   3.070   −15.479   0.00   0.00   0.053   0.00   0.00       ATOM   1735   HB2   SER   433   −6.566   4.698   −16.008   0.00   0.00   0.053   0.00   0.00       ATOM   1736   OG   SER   433   −8.457   4.099   −16.534   0.00   0.00   −0.537   11.04   −17.40       ATOM   1737   HG   SER   433   −8.714   5.071   −16.757   0.00   0.00   0.424   0.00   0.00       ATOM   1738   N   SER   434   −7.549   7.001   −14.805   0.00   0.00   −0.650   9.00   −17.40       ATOM   1739   HN   SER   434   −6.541   6.787   −14.800   0.00   0.00   0.439   0.00   0.00       ATOM   1740   CA   SER   434   −7.974   8.341   −15.104   0.00   0.00   0.158   9.40   4.00       ATOM   1741   HA   SER   434   −9.061   8.314   −15.179   0.00   0.00   0.053   0.00   0.00       ATOM   1742   C   SER   434   −7.328   8.716   −16.400   0.00   0.00   0.396   9.82   4.00       ATOM   1743   O   SER   434   −7.362   7.952   −17.362   0.00   0.00   −0.396   8.17   −17.40       ATOM   1744   CB   SER   434   −7.545   9.377   −14.051   0.00   0.00   0.007   12.77   4.00       ATOM   1745   HB1   SER   434   −7.783   10.382   −14.400   0.00   0.00   0.053   0.00   0.00       ATOM   1746   HB2   SER   434   −6.471   9.307   −13.876   0.00   0.00   0.053   0.00   0.00       ATOM   1747   OG   SER   434   −8.229   9.138   −12.829   0.00   0.00   −0.537   11.04   −17.40       ATOM   1748   HG   SER   434   −8.558   10.033   −12.438   0.00   0.00   0.424   0.00   0.00       ATOM   1749   N   ASP   435   −6.709   9.918   −16.451   0.00   0.00   −0.650   9.00   −17.40       ATOM   1750   HN   ASP   435   −6.730   10.496   −15.598   0.00   0.00   0.439   0.00   0.00       ATOM   1751   CA   ASP   435   −6.022   10.459   −17.598   0.00   0.00   0.158   9.40   4.00       ATOM   1752   HA   ASP   435   −6.636   10.218   −18.466   0.00   0.00   0.053   0.00   0.00       ATOM   1753   C   ASP   435   −4.684   9.789   −17.643   0.00   0.00   0.396   9.82   4.00       ATOM   1754   O   ASP   435   −3.700   10.361   −18.108   0.00   0.00   −0.396   8.17   −17.40       ATOM   1755   CB   ASP   435   −5.705   11.946   −17.387   0.00   0.00   −0.336   12.77   4.00       ATOM   1756   HB1   ASP   435   −5.225   12.302   −18.299   0.00   0.00   0.053   0.00   0.00       ATOM   1757   HB2   ASP   435   −5.039   12.011   −16.527   0.00   0.00   0.053   0.00   0.00       ATOM   1758   CG   ASP   435   −7.023   12.648   −17.133   0.00   0.00   0.297   9.82   4.00       ATOM   1759   CD1   ASP   435   −7.651   13.088   −18.130   0.00   0.00   −0.534   8.17   −18.95       ATOM   1760   OD2   ASP   435   −7.419   12.749   −15.940   0.00   0.00   −0.534   8.17   −18.95       ATOM   1761   N   ILE   436   −4.644   8.537   −17.167   0.00   0.00   −0.650   9.00   −17.40       ATOM   1762   HN   ILE   436   −5.545   8.085   −16.956   0.00   0.00   0.439   0.00   0.00       ATOM   1763   CA   ILE   436   −3.462   7.776   −16.927   0.00   0.00   0.158   9.40   4.00       ATOM   1764   HA   ILE   436   −2.796   8.366   −16.297   0.00   0.00   0.053   0.00   0.00       ATOM   1765   C   ILE   436   −2.713   7.411   −18.161   0.00   0.00   0.396   9.82   4.00       ATOM   1766   O   ILE   436   −1.485   7.427   −18.144   0.00   0.00   −0.396   8.17   −17.40       ATOM   1767   CB   ILE   436   −3.750   6.501   −16.174   0.00   0.00   −0.053   9.40   4.00       ATOM   1768   HB   ILE   436   −2.798   5.984   −16.051   0.00   0.00   0.053   0.00   0.00       ATOM   1769   CG1   ILE   436   −4.635   5.518   −16.971   0.00   0.00   −0.106   12.77   4.00       ATOM   1770   HG11   ILE   436   −5.373   6.098   −17.525   0.00   0.00   0.053   0.00   0.00       ATOM   1771   HG12   ILE   436   −5.123   4.849   −16.262   0.00   0.00   0.053   0.00   0.00       ATOM   1772   CG2   ILE   436   −4.361   6.908   −14.824   0.00   0.00   −0.159   16.15   4.00       ATOM   1773   HG21   ILE   436   −4.587   6.014   −14.242   0.00   0.00   0.053   0.00   0.00       ATOM   1774   HG22   ILE   436   −3.652   7.528   −14.276   0.00   0.00   0.053   0.00   0.00       ATOM   1775   HG23   ILE   436   −5.279   7.471   −14.995   0.00   0.00   0.053   0.00   0.00       ATOM   1776   CD1   ILE   436   −3.885   4.647   −17.981   0.00   0.00   −0.159   16.15   4.00       ATOM   1777   HD11   ILE   436   −4.591   3.991   −18.490   0.00   0.00   0.053   0.00   0.00       ATOM   1778   HD12   ILE   436   −3.389   5.284   −18.713   0.00   0.00   0.053   0.00   0.00       ATOM   1779   HD13   ILE   436   −3.141   4.045   −17.460   0.00   0.00   0.053   0.00   0.00       ATOM   1780   N   HIS   437   −3.407   7.102   −19.267   0.00   0.00   −0.650   9.00   −17.40       ATOM   1781   HN   HIS   437   −4.411   7.315   −19.349   0.00   0.00   0.439   0.00   0.00       ATOM   1782   CA   HIS   437   −2.690   6.464   −20.328   0.00   0.00   0.158   9.40   4.00       ATOM   1783   HA   HIS   437   −2.295   5.520   −19.952   0.00   0.00   0.053   0.00   0.00       ATOM   1784   C   HIS   437   −1.545   7.245   −20.865   0.00   0.00   0.396   9.82   4.00       ATOM   1785   O   HIS   437   −1.487   8.471   −20.791   0.00   0.00   −0.396   8.17   −17.40       ATOM   1786   CB   HIS   437   −3.562   5.966   −21.496   0.00   0.00   −0.106   12.77   4.00       ATOM   1787   HB1   HIS   437   −2.967   5.687   −22.365   0.00   0.00   0.053   0.00   0.00       ATOM   1788   HB2   HIS   437   −4.270   6.723   −21.834   0.00   0.00   0.053   0.00   0.00       ATOM   1789   CG   HIS   437   −4.372   4.757   −21.125   0.00   0.00   0.241   7.26   0.60       ATOM   1790   ND1   HIS   437   −3.821   3.506   −20.957   0.00   0.00   −0.481   9.25   −17.40       ATOM   1791   CD2   HIS   437   −5.701   4.614   −20.871   0.00   0.00   −0.177   10.80   0.60       ATOM   1792   HD2   HIS   437   −6.433   5.420   −20.920   0.00   0.00   0.127   0.00   0.00       ATOM   1793   CE1   HIS   437   −4.834   2.676   −20.606   0.00   0.00   0.064   10.80   0.60       ATOM   1794   HE1   HIS   437   −4.705   1.613   −20.401   0.00   0.00   0.127   0.00   0.00       ATOM   1795   NE2   HIS   437   −5.995   3.302   −20.541   0.00   0.00   −0.292   9.25   −17.40       ATOM   1796   HE2   HIS   437   −6.913   2.903   −20.299   0.00   0.00   0.393   0.00   0.00       ATOM   1797   N   HIS   438   −0.531   6.475   −21.307   0.00   0.00   −0.650   9.00   −17.40       ATOM   1798   HN   HIS   438   −0.577   5.462   −21.128   0.00   0.00   0.439   0.00   0.00       ATOM   1799   CA   HIS   438   0.603   6.982   −22.009   0.00   0.00   0.158   9.40   4.00       ATOM   1800   HA   HIS   438   0.962   7.906   −21.555   0.00   0.00   0.053   0.00   0.00       ATOM   1801   C   HIS   438   0.090   7.211   −23.388   0.00   0.00   0.396   9.82   4.00       ATOM   1802   O   HIS   438   0.412   8.198   −24.041   0.00   0.00   −0.396   8.17   −17.40       ATOM   1803   CB   HIS   438   1.749   5.962   −22.085   0.00   0.00   −0.106   12.77   4.00       ATOM   1804   HB1   HIS   438   1.380   5.078   −22.605   0.00   0.00   0.053   0.00   0.00       ATOM   1805   HB2   HIS   438   2.050   5.716   −21.067   0.00   0.00   0.053   0.00   0.00       ATOM   1806   CG   HIS   438   2.975   6.426   −22.811   0.00   0.00   0.241   7.26   0.60       ATOM   1807   ND1   HIS   438   4.151   6.805   −22.199   0.00   0.00   −0.481   9.25   −17.40       ATOM   1808   CD2   HIS   438   3.201   6.538   −24.147   0.00   0.00   −0.177   10.80   0.60       ATOM   1809   HD2   HIS   438   2.467   6.314   −24.921   0.00   0.00   0.127   0.00   0.00       ATOM   1810   CE1   HIS   438   5.021   7.125   −23.190   0.00   0.00   0.064   10.80   0.60       ATOM   1811   HE1   HIS   438   6.041   7.467   −23.016   0.00   0.00   0.127   0.00   0.00       ATOM   1812   NE2   HIS   438   4.490   6.975   −24.389   0.00   0.00   −0.292   9.25   −17.40       ATOM   1813   HE2   HIS   438   4.936   7.146   −25.301   0.00   0.00   0.393   0.00   0.00       ATOM   1814   N   ILE   439   −0.757   6.283   −23.870   0.00   0.00   −0.650   9.00   −17.40       ATOM   1815   HN   ILE   439   −0.980   5.434   −23.330   0.00   0.00   0.439   0.00   0.00       ATOM   1816   CA   ILE   439   −1.336   6.513   −25.152   0.00   0.00   0.158   9.40   4.00       ATOM   1817   HA   ILE   439   −0.567   6.655   −25.912   0.00   0.00   0.053   0.00   0.00       ATOM   1818   C   ILE   439   −2.138   7.745   −24.933   0.00   0.00   0.396   9.82   4.00       ATOM   1819   O   ILE   439   −2.254   8.603   −25.807   0.00   0.00   −0.396   8.17   −17.40       ATOM   1820   CB   ILE   439   −2.289   5.445   −25.604   0.00   0.00   −0.053   9.40   4.00       ATOM   1821   HB   ILE   439   −3.101   5.446   −24.877   0.00   0.00   0.053   0.00   0.00       ATOM   1822   CG1   ILE   439   −1.629   4.054   −25.598   0.00   0.00   −0.106   12.77   4.00       ATOM   1823   HG11   ILE   439   −0.703   4.113   −26.170   0.00   0.00   0.053   0.00   0.00       ATOM   1824   HG12   ILE   439   −2.320   3.346   −26.056   0.00   0.00   0.053   0.00   0.00       ATOM   1825   CG2   ILE   439   −2.745   5.862   −27.011   0.00   0.00   −0.159   16.15   4.00       ATOM   1826   HG21   ILE   439   −3.445   5.123   −27.401   0.00   0.00   0.053   0.00   0.00       ATOM   1827   HG22   ILE   439   −3.235   6.834   −26.961   0.00   0.00   0.053   0.00   0.00       ATOM   1828   HG23   ILE   439   −1.879   5.925   −27.670   0.00   0.00   0.053   0.00   0.00       ATOM   1829   CD1   ILE   439   −1.280   3.524   −24.208   0.00   0.00   −0.159   16.15   4.00       ATOM   1830   HD11   ILE   439   −0.820   2.540   −24.299   0.00   0.00   0.053   0.00   0.00       ATOM   1831   HD12   ILE   439   −0.583   4.207   −23.723   0.00   0.00   0.053   0.00   0.00       ATOM   1832   HD13   ILE   439   −2.188   3.446   −23.610   0.00   0.00   0.053   0.00   0.00       ATOM   1833   N   ASN   440   −2.698   7.844   −23.713   0.00   0.00   −0.650   9.00   −17.40       ATOM   1834   HN   ASN   440   −2.585   7.066   −23.047   0.00   0.00   0.439   0.00   0.00       ATOM   1835   CA   ASN   440   −3.443   8.992   −23.314   0.00   0.00   0.158   9.40   4.00       ATOM   1836   HA   ASN   440   −3.988   9.317   −24.200   0.00   0.00   0.053   0.00   0.00       ATOM   1837   C   ASN   440   −2.435   9.994   −22.854   0.00   0.00   0.396   9.82   4.00       ATOM   1838   O   ASN   440   −1.247   9.894   −23.155   0.00   0.00   −0.396   8.17   −17.40       ATOM   1839   CB   ASN   440   −4.419   8.716   −22.155   0.00   0.00   −0.106   12.77   4.00       ATOM   1840   HB1   ASN   440   −3.886   8.706   −21.204   0.00   0.00   0.053   0.00   0.00       ATOM   1841   HB2   ASN   440   −4.905   7.750   −22.290   0.00   0.00   0.053   0.00   0.00       ATOM   1842   CG   ASN   440   −5.496   9.799   −22.097   0.00   0.00   0.396   9.82   4.00       ATOM   1843   OD1   ASN   440   −6.254   9.866   −21.129   0.00   0.00   −0.396   8.17   −17.40       ATOM   1844   ND2   ASN   440   −5.579   10.657   −23.149   0.00   0.00   −0.879   13.25   −17.40       ATOM   1845   HD21   ASN   440   −4.925   10.567   −23.940   0.00   0.00   0.439   0.00   0.00       ATOM   1846   HD22   ASN   440   −6.296   11.397   −23.155   0.00   0.00   0.439   0.00   0.00       ATOM   1847   N   GLU   441   −2.904   11.004   −22.114   0.00   0.00   −0.650   9.00   −17.40       ATOM   1848   HN   GLU   441   −3.888   10.976   −21.811   0.00   0.00   0.439   0.00   0.00       ATOM   1849   CA   GLU   441   −2.099   12.125   −21.723   0.00   0.00   0.158   9.40   4.00       ATOM   1850   HA   GLU   441   −1.602   12.499   −22.618   0.00   0.00   0.053   0.00   0.00       ATOM   1851   C   GLU   441   −1.014   11.887   −20.700   0.00   0.00   0.396   9.82   4.00       ATOM   1852   O   GLU   441   0.153   12.158   −20.978   0.00   0.00   −0.396   8.17   −17.40       ATOM   1853   CB   GLU   441   −3.001   13.248   −21.188   0.00   0.00   −0.106   12.77   4.00       ATOM   1854   HB1   GLU   441   −3.744   13.561   −21.921   0.00   0.00   0.053   0.00   0.00       ATOM   1855   HB2   GLU   441   −2.432   14.138   −20.919   0.00   0.00   0.053   0.00   0.00       ATOM   1856   CG   GLU   441   −3.770   12.821   −19.936   0.00   0.00   −0.336   12.77   4.00       ATOM   1857   HG1   GLU   441   −3.218   13.176   −19.066   0.00   0.00   0.053   0.00   0.00       ATOM   1858   HG2   GLU   441   −3.837   11.733   −19.938   0.00   0.00   0.053   0.00   0.00       ATOM   1859   CD   GLU   441   −5.151   13.451   −19.998   0.00   0.00   0.297   9.82   4.00       ATOM   1860   OE1   GLU   441   −5.889   13.099   −20.956   0.00   0.00   −0.534   8.17   −18.95       ATOM   1861   OE2   GLU   441   −5.495   14.269   −19.103   0.00   0.00   −0.534   8.17   −18.95       ATOM   1862   N   ILE   442   −1.343   11.353   −19.503   0.00   0.00   −0.650   9.00   −17.40       ATOM   1863   HN   ILE   442   −2.258   10.902   −19.363   0.00   0.00   0.439   0.00   0.00       ATOM   1864   CA   ILE   442   −0.384   11.427   −18.422   0.00   0.00   0.158   9.40   4.00       ATOM   1865   HA   ILE   442   −0.084   12.470   −18.316   0.00   0.00   0.053   0.00   0.00       ATOM   1866   C   ILE   442   0.870   10.631   −18.583   0.00   0.00   0.396   9.82   4.00       ATOM   1867   O   ILE   442   1.965   11.191   −18.522   0.00   0.00   −0.396   8.17   −17.40       ATOM   1868   CB   ILE   442   −0.942   11.031   −17.085   0.00   0.00   −0.053   9.40   4.00       ATOM   1869   HB   ILE   442   −1.416   10.057   −17.206   0.00   0.00   0.053   0.00   0.00       ATOM   1870   CG1   ILE   442   −2.054   11.992   −16.638   0.00   0.00   −0.106   12.77   4.00       ATOM   1871   HG11   ILE   442   −2.821   12.146   −17.397   0.00   0.00   0.053   0.00   0.00       ATOM   1872   HG12   ILE   442   −1.688   12.988   −16.390   0.00   0.00   0.053   0.00   0.00       ATOM   1873   CG2   ILE   442   0.235   10.966   −16.097   0.00   0.00   −0.159   16.15   4.00       ATOM   1874   HG21   ILE   442   −0.133   10.680   −15.111   0.00   0.00   0.053   0.00   0.00       ATOM   1875   HG22   ILE   442   0.959   10.228   −16.442   0.00   0.00   0.053   0.00   0.00       ATOM   1876   HG23   ILE   442   0.714   11.943   −16.036   0.00   0.00   0.053   0.00   0.00       ATOM   1877   CD1   ILE   442   −2.803   11.513   −15.394   0.00   0.00   −0.159   16.15   4.00       ATOM   1878   HD11   ILE   442   −3.574   12.237   −15.132   0.00   0.00   0.053   0.00   0.00       ATOM   1879   HD12   ILE   442   −3.266   10.547   −15.597   0.00   0.00   0.053   0.00   0.00       ATOM   1880   HD13   ILE   442   −2.103   11.412   −14.564   0.00   0.00   0.053   0.00   0.00       ATOM   1881   N   LYS   443   0.767   9.311   −18.809   0.00   0.00   −0.650   9.00   −17.40       ATOM   1882   HN   LYS   443   −0.138   8.869   −19.026   0.00   0.00   0.439   0.00   0.00       ATOM   1883   CA   LYS   443   1.978   8.548   −18.734   0.00   0.00   0.158   9.40   4.00       ATOM   1884   HA   LYS   443   2.491   8.698   −17.784   0.00   0.00   0.053   0.00   0.00       ATOM   1885   C   LYS   443   2.933   8.923   −19.813   0.00   0.00   0.396   9.82   4.00       ATOM   1886   O   LYS   443   4.137   8.994   −19.578   0.00   0.00   −0.396   8.17   −17.40       ATOM   1887   CB   LYS   443   1.780   7.027   −18.740   0.00   0.00   −0.106   12.77   4.00       ATOM   1888   HB1   LYS   443   1.427   6.682   −19.712   0.00   0.00   0.053   0.00   0.00       ATOM   1889   HB2   LYS   443   1.047   6.725   −17.992   0.00   0.00   0.053   0.00   0.00       ATOM   1890   CG   LYS   443   3.090   6.302   −18.433   0.00   0.00   −0.106   12.77   4.00       ATOM   1891   HG1   LYS   443   3.760   6.886   −17.803   0.00   0.00   0.053   0.00   0.00       ATOM   1892   HG2   LYS   443   3.661   6.060   −19.330   0.00   0.00   0.053   0.00   0.00       ATOM   1893   CD   LYS   443   2.879   4.979   −17.703   0.00   0.00   −0.106   12.77   4.00       ATOM   1894   HD1   LYS   443   3.828   4.493   −17.478   0.00   0.00   0.053   0.00   0.00       ATOM   1895   HD2   LYS   443   2.289   4.284   −18.301   0.00   0.00   0.053   0.00   0.00       ATOM   1896   CE   LYS   443   2.142   5.184   −16.376   0.00   0.00   0.099   12.77   4.00       ATOM   1897   HE1   LYS   443   2.337   4.344   −15.709   0.00   0.00   0.053   0.00   0.00       ATOM   1898   HE2   LYS   443   1.069   5.254   −16.554   0.00   0.00   0.053   0.00   0.00       ATOM   1899   NZ   LYS   443   2.607   6.434   −15.727   0.00   0.00   −0.045   13.25   −39.20       ATOM   1900   HZ1   LYS   443   2.107   6.565   −14.836   0.00   0.00   0.280   0.00   0.00       ATOM   1901   HZ2   LYS   443   3.619   6.372   −15.547   0.00   0.00   0.280   0.00   0.00       ATOM   1902   HZ3   LYS   443   2.418   7.234   −16.347   0.00   0.00   0.280   0.00   0.00       ATOM   1903   N   ARG   444   2.437   9.161   −21.035   0.00   0.00   −0.650   9.00   −17.40       ATOM   1904   HN   ARG   444   1.428   9.078   −21.222   0.00   0.00   0.439   0.00   0.00       ATOM   1905   CA   ARG   444   3.349   9.533   −22.072   0.00   0.00   0.158   9.40   4.00       ATOM   1906   HA   ARG   444   4.146   8.790   −22.093   0.00   0.00   0.053   0.00   0.00       ATOM   1907   C   ARG   444   3.882   10.889   −21.742   0.00   0.00   0.396   9.82   4.00       ATOM   1908   O   ARG   444   4.992   11.246   −22.140   0.00   0.00   −0.396   8.17   −17.40       ATOM   1909   CB   ARG   444   2.720   9.503   −23.463   0.00   0.00   −0.106   12.77   4.00       ATOM   1910   HB1   ARG   444   2.006   10.325   −23.522   0.00   0.00   0.053   0.00   0.00       ATOM   1911   HB2   ARG   444   2.223   8.540   −23.581   0.00   0.00   0.053   0.00   0.00       ATOM   1912   CG   ARG   444   3.671   9.658   −24.651   0.00   0.00   −0.106   12.77   4.00       ATOM   1913   HG1   ARG   444   4.241   8.740   −24.795   0.00   0.00   0.053   0.00   0.00       ATOM   1914   HG2   ARG   444   4.364   10.479   −24.469   0.00   0.00   0.053   0.00   0.00       ATOM   1915   CD   ARG   444   2.874   9.953   −25.925   0.00   0.00   0.374   12.77   4.00       ATOM   1916   HD1   ARG   444   2.078   10.656   −25.680   0.00   0.00   0.053   0.00   0.00       ATOM   1917   HD2   ARG   444   2.455   9.017   −26.295   0.00   0.00   0.053   0.00   0.00       ATOM   1918   NE   ARG   444   3.795   10.543   −26.931   0.00   0.00   −0.819   9.00   −24.67       ATOM   1919   HE   ARG   444   4.292   11.424   −26.739   0.00   0.00   0.407   0.00   0.00       ATOM   1920   CZ   ARG   444   3.965   9.890   −28.111   0.00   0.00   0.796   6.95   4.00       ATOM   1921   NH1   ARG   444   3.315   8.704   −28.296   0.00   0.00   −0.746   9.00   −24.67       ATOM   1922   HH11   ARG   444   3.426   8.188   −29.181   0.00   0.00   0.407   0.00   0.00       ATOM   1923   HH12   ARG   444   2.713   8.325   −27.551   0.00   0.00   0.407   0.00   0.00       ATOM   1924   NH2   ARG   444   4.786   10.403   −29.075   0.00   0.00   −0.746   9.00   −24.67       ATOM   1925   HH21   ARG   444   4.909   9.902   −29.966   0.00   0.00   0.407   0.00   0.00       ATOM   1926   HH22   ARG   444   5.281   11.291   −28.910   0.00   0.00   0.407   0.00   0.00       ATOM   1927   N   GLN   445   3.085   11.690   −21.006   0.00   0.00   −0.650   9.00   −17.40       ATOM   1928   HN   GLN   445   2.149   11.367   −20.722   0.00   0.00   0.439   0.00   0.00       ATOM   1929   CA   GLN   445   3.542   12.989   −20.620   0.00   0.00   0.158   9.40   4.00       ATOM   1930   HA   GLN   445   3.674   13.576   −21.529   0.00   0.00   0.053   0.00   0.00       ATOM   1931   C   GLN   445   4.835   12.816   −19.895   0.00   0.00   0.396   9.82   4.00       ATOM   1932   O   GLN   445   5.880   13.141   −20.453   0.00   0.00   −0.396   8.17   −17.40       ATOM   1933   CB   GLN   445   2.557   13.669   −19.651   0.00   0.00   −0.106   12.77   4.00       ATOM   1934   HB1   GLN   445   2.453   13.037   −18.769   0.00   0.00   0.053   0.00   0.00       ATOM   1935   HB2   GLN   445   1.599   13.780   −20.159   0.00   0.00   0.053   0.00   0.00       ATOM   1936   CG   GLN   445   2.996   15.053   −19.180   0.00   0.00   −0.106   12.77   4.00       ATOM   1937   HG1   GLN   445   3.101   15.675   −20.069   0.00   0.00   0.053   0.00   0.00       ATOM   1938   HG2   GLN   445   3.946   14.927   −18.660   0.00   0.00   0.053   0.00   0.00       ATOM   1939   CD   GLN   445   1.910   15.573   −18.253   0.00   0.00   0.396   9.82   4.00       ATOM   1940   OE1   GLN   445   1.714   15.071   −17.145   0.00   0.00   −0.396   8.17   −17.40       ATOM   1941   NE2   GLN   445   1.165   16.604   −18.729   0.00   0.00   −0.879   13.25   −17.40       ATOM   1942   HE21   GLN   445   1.362   16.995   −19.661   0.00   0.00   0.439   0.00   0.00       ATOM   1943   HE22   GLN   445   0.403   16.995   −18.158   0.00   0.00   0.439   0.00   0.00       ATOM   1944   N   ASN   446   4.778   12.157   −18.714   0.00   0.00   −0.650   9.00   −17.40       ATOM   1945   HN   ASN   446   3.875   11.724   −18.472   0.00   0.00   0.439   0.00   0.00       ATOM   1946   CA   ASN   446   5.848   11.996   −17.758   0.00   0.00   0.158   9.40   4.00       ATOM   1947   HA   ASN   446   6.285   12.957   −17.488   0.00   0.00   0.053   0.00   0.00       ATOM   1948   C   ASN   446   6.943   11.140   −18.308   0.00   0.00   0.396   9.82   4.00       ATOM   1949   O   ASN   446   8.065   11.181   −17.803   0.00   0.00   −0.396   8.17   −17.40       ATOM   1950   CB   ASN   446   5.430   11.333   −16.430   0.00   0.00   −0.106   12.77   4.00       ATOM   1951   HB1   ASN   446   4.466   11.732   −16.114   0.00   0.00   0.053   0.00   0.00       ATOM   1952   HB2   ASN   446   6.180   11.545   −15.668   0.00   0.00   0.053   0.00   0.00       ATOM   1953   CG   ASN   446   5.318   9.825   −16.630   0.00   0.00   0.396   9.82   4.00       ATOM   1954   OD1   ASN   446   4.295   9.281   −17.043   0.00   0.00   −0.396   8.17   −17.40       ATOM   1955   ND2   ASN   446   6.433   9.110   −16.319   0.00   0.00   −0.879   13.25   −17.40       ATOM   1956   HD21   ASN   446   7.275   9.593   −15.975   0.00   0.00   0.439   0.00   0.00       ATOM   1957   HD22   ASN   446   6.435   8.086   −16.427   0.00   0.00   0.439   0.00   0.00       ATOM   1958   N   GLN   447   6.639   10.336   −19.343   0.00   0.00   −0.650   9.00   −17.40       ATOM   1959   HN   GLN   447   5.690   10.386   −19.739   0.00   0.00   0.439   0.00   0.00       ATOM   1960   CA   GLN   447   7.571   9.414   −19.921   0.00   0.00   0.158   9.40   4.00       ATOM   1961   HA   GLN   447   7.753   8.620   −19.196   0.00   0.00   0.053   0.00   0.00       ATOM   1962   C   GLN   447   8.827   10.157   −20.222   0.00   0.00   0.396   9.82   4.00       ATOM   1963   O   GLN   447   9.915   9.620   −20.067   0.00   0.00   −0.396   8.17   −17.40       ATOM   1964   CB   GLN   447   7.050   8.836   −21.252   0.00   0.00   −0.106   12.77   4.00       ATOM   1965   HB1   GLN   447   6.787   9.669   −21.904   0.00   0.00   0.053   0.00   0.00       ATOM   1966   HB2   GLN   447   6.175   8.223   −21.037   0.00   0.00   0.053   0.00   0.00       ATOM   1967   CG   GLN   447   8.052   7.957   −22.009   0.00   0.00   −0.106   12.77   4.00       ATOM   1968   HG1   GLN   447   7.537   7.109   −22.460   0.00   0.00   0.053   0.00   0.00       ATOM   1969   HG2   GLN   447   8.813   7.585   −21.323   0.00   0.00   0.053   0.00   0.00       ATOM   1970   CD   GLN   447   8.731   8.771   −23.113   0.00   0.00   0.396   9.82   4.00       ATOM   1971   OE1   GLN   447   9.219   9.883   −22.915   0.00   0.00   −0.396   8.17   −17.40       ATOM   1972   NE2   GLN   447   8.761   8.189   −24.341   0.00   0.00   −0.879   13.25   −17.40       ATOM   1973   HE21   GLN   447   8.345   7.257   −24.479   0.00   0.00   0.439   0.00   0.00       ATOM   1974   HE22   GLN   447   9.200   8.680   −25.133   0.00   0.00   0.439   0.00   0.00       ATOM   1975   N   SER   448   8.743   11.419   −20.664   0.00   0.00   −0.650   9.00   −17.40       ATOM   1976   HN   SER   448   7.832   11.887   −20.776   0.00   0.00   0.439   0.00   0.00       ATOM   1977   CA   SER   448   9.967   12.093   −20.975   0.00   0.00   0.158   9.40   4.00       ATOM   1978   HA   SER   448   10.522   11.537   −21.731   0.00   0.00   0.053   0.00   0.00       ATOM   1979   C   SER   448   10.820   12.215   −19.744   0.00   0.00   0.396   9.82   4.00       ATOM   1980   O   SER   448   12.033   12.030   −19.814   0.00   0.00   −0.396   8.17   −17.40       ATOM   1981   CB   SER   448   9.747   13.501   −21.554   0.00   0.00   0.007   12.77   4.00       ATOM   1982   HB1   SER   448   10.705   14.010   −21.660   0.00   0.00   0.053   0.00   0.00       ATOM   1983   HB2   SER   448   9.107   14.078   −20.887   0.00   0.00   0.053   0.00   0.00       ATOM   1984   OG   SER   448   9.127   13.405   −22.828   0.00   0.00   −0.537   11.04   −17.40       ATOM   1985   HG   SER   448   8.911   14.350   −23.177   0.00   0.00   0.424   0.00   0.00       ATOM   1986   N   LEU   449   10.231   12.546   −18.578   0.00   0.00   −0.650   9.00   −17.40       ATOM   1987   HN   LEU   449   9.212   12.686   −18.521   0.00   0.00   0.439   0.00   0.00       ATOM   1988   CA   LEU   449   11.062   12.698   −17.416   0.00   0.00   0.158   9.40   4.00       ATOM   1989   HA   LEU   449   11.854   13.426   −17.594   0.00   0.00   0.053   0.00   0.00       ATOM   1990   C   LEU   449   11.708   11.397   −17.042   0.00   0.00   0.396   9.82   4.00       ATOM   1991   O   LEU   449   12.931   11.322   −16.932   0.00   0.00   −0.396   8.17   −17.40       ATOM   1992   CB   LEU   449   10.291   13.206   −16.182   0.00   0.00   −0.106   12.77   4.00       ATOM   1993   HB1   LEU   449   9.479   12.510   −15.974   0.00   0.00   0.053   0.00   0.00       ATOM   1994   HB2   LEU   449   9.897   14.197   −16.407   0.00   0.00   0.053   0.00   0.00       ATOM   1995   CG   LEU   449   11.151   13.320   −14.907   0.00   0.00   −0.053   9.40   4.00       ATOM   1996   HG   LEU   449   11.542   12.351   −14.596   0.00   0.00   0.053   0.00   0.00       ATOM   1997   CD1   LEU   449   12.357   14.249   −15.115   0.00   0.00   −0.159   16.15   4.00       ATOM   1998   HD11   LEU   449   12.938   14.303   −14.194   0.00   0.00   0.053   0.00   0.00       ATOM   1999   HD12   LEU   449   12.983   13.858   −15.917   0.00   0.00   0.053   0.00   0.00       ATOM   2000   HD13   LEU   449   12.007   15.246   −15.382   0.00   0.00   0.053   0.00   0.00       ATOM   2001   CD2   LEU   449   10.297   13.742   −13.701   0.00   0.00   −0.159   16.15   4.00       ATOM   2002   HD21   LEU   449   10.929   13.815   −12.816   0.00   0.00   0.053   0.00   0.00       ATOM   2003   HD22   LEU   449   9.839   14.711   −13.901   0.00   0.00   0.053   0.00   0.00       ATOM   2004   HD23   LEU   449   9.517   13.000   −13.530   0.00   0.00   0.053   0.00   0.00       ATOM   2005   N   VAL   450   10.905   10.331   −16.843   0.00   0.00   −0.650   9.00   −17.40       ATOM   2006   HN   VAL   450   9.891   10.418   −17.000   0.00   0.00   0.439   0.00   0.00       ATOM   2007   CA   VAL   450   11.457   9.073   −16.413   0.00   0.00   0.158   9.40   4.00       ATOM   2008   HA   VAL   450   12.108   9.204   −15.548   0.00   0.00   0.053   0.00   0.00       ATOM   2009   C   VAL   450   12.266   8.438   −17.501   0.00   0.00   0.396   9.82   4.00       ATOM   2010   O   VAL   450   13.414   8.058   −17.291   0.00   0.00   −0.396   8.17   −17.40       ATOM   2011   CB   VAL   450   10.405   8.095   −15.966   0.00   0.00   −0.053   9.40   4.00       ATOM   2012   HB   VAL   450   9.874   8.499   −15.104   0.00   0.00   0.053   0.00   0.00       ATOM   2013   CG1   VAL   450   9.408   7.851   −17.113   0.00   0.00   −0.159   16.15   4.00       ATOM   2014   HG11   VAL   450   8.646   7.142   −16.788   0.00   0.00   0.053   0.00   0.00       ATOM   2015   HG12   VAL   450   8.933   8.793   −17.389   0.00   0.00   0.053   0.00   0.00       ATOM   2016   HG13   VAL   450   9.937   7.445   −17.975   0.00   0.00   0.053   0.00   0.00       ATOM   2017   CG2   VAL   450   11.112   6.820   −15.476   0.00   0.00   −0.159   16.15   4.00       ATOM   2018   HG21   VAL   450   10.368   6.095   −15.146   0.00   0.00   0.053   0.00   0.00       ATOM   2019   HG22   VAL   450   11.698   6.393   −16.290   0.00   0.00   0.053   0.00   0.00       ATOM   2020   HG23   VAL   450   11.772   7.067   −14.644   0.00   0.00   0.053   0.00   0.00       ATOM   2021   N   TYR   451   11.687   8.325   −18.708   0.00   0.00   −0.650   9.00   −17.40       ATOM   2022   HN   TYR   451   10.724   8.672   −18.823   0.00   0.00   0.439   0.00   0.00       ATOM   2023   CA   TYR   451   12.342   7.746   −19.843   0.00   0.00   0.158   9.40   4.00       ATOM   2024   HA   TYR   451   12.706   6.768   −19.529   0.00   0.00   0.053   0.00   0.00       ATOM   2025   C   TYR   451   13.447   8.661   −20.208   0.00   0.00   0.396   9.82   4.00       ATOM   2026   O   TYR   451   13.336   9.877   −20.076   0.00   0.00   −0.396   8.17   −17.40       ATOM   2027   CB   TYR   451   11.425   7.570   −21.069   0.00   0.00   −0.106   12.77   4.00       ATOM   2028   HB1   TYR   451   10.895   8.506   −21.244   0.00   0.00   0.053   0.00   0.00       ATOM   2029   HB2   TYR   451   10.717   6.767   −20.862   0.00   0.00   0.053   0.00   0.00       ATOM   2030   CG   TYR   451   12.268   7.225   −22.247   0.00   0.00   0.000   7.26   0.60       ATOM   2031   CD1   TYR   451   12.802   5.966   −22.390   0.00   0.00   −0.127   10.80   0.60       ATOM   2032   HD1   TYR   451   12.612   5.208   −21.630   0.00   0.00   0.127   0.00   0.00       ATOM   2033   CD2   TYR   451   12.507   8.167   −23.220   0.00   0.00   −0.127   10.80   0.60       ATOM   2034   HD2   TYR   451   12.080   9.165   −23.121   0.00   0.00   0.127   0.00   0.00       ATOM   2035   CE1   TYR   451   13.574   5.656   −23.484   0.00   0.00   −0.127   10.80   0.60       ATOM   2036   HE1   TYR   451   13.996   4.656   −23.587   0.00   0.00   0.127   0.00   0.00       ATOM   2037   CE2   TYR   451   13.278   7.863   −24.316   0.00   0.00   −0.127   10.80   0.60       ATOM   2038   HE2   TYR   451   13.464   8.619   −25.079   0.00   0.00   0.127   0.00   0.00       ATOM   2039   CZ   TYR   451   13.814   6.605   −24.449   0.00   0.00   0.027   7.26   0.60       ATOM   2040   OH   TYR   451   14.607   6.287   −25.573   0.00   0.00   −0.451   10.94   −17.40       ATOM   2041   HH   TYR   451   14.581   7.068   −26.244   0.00   0.00   0.424   0.00   0.00       ATOM   2042   N   GLY   452   14.578   8.092   −20.656   0.00   0.00   −0.650   9.00   −17.40       ATOM   2043   HN   GLY   452   14.628   7.075   −20.809   0.00   0.00   0.439   0.00   0.00       ATOM   2044   CA   GLY   452   15.710   8.924   −20.916   0.00   0.00   0.105   9.40   4.00       ATOM   2045   HA1   GLY   452   15.282   9.860   −21.274   0.00   0.00   0.053   0.00   0.00       ATOM   2046   HA2   GLY   452   16.279   8.380   −21.669   0.00   0.00   0.053   0.00   0.00       ATOM   2047   C   GLY   452   16.399   9.036   −19.598   0.00   0.00   0.396   9.82   4.00       ATOM   2048   O   GLY   452   17.513   9.552   −19.508   0.00   0.00   −0.396   8.17   −17.40       ATOM   2049   N   LYS   453   15.711   8.517   −18.557   0.00   0.00   −0.650   9.00   −17.40       ATOM   2050   HN   LYS   453   14.787   8.117   −18.776   0.00   0.00   0.439   0.00   0.00       ATOM   2051   CA   LYS   453   16.117   8.458   −17.185   0.00   0.00   0.158   9.40   4.00       ATOM   2052   HA   LYS   453   15.237   8.422   −16.542   0.00   0.00   0.053   0.00   0.00       ATOM   2053   C   LYS   453   16.921   9.663   −16.847   0.00   0.00   0.396   9.82   4.00       ATOM   2054   O   LYS   453   17.949   9.569   −16.178   0.00   0.00   −0.396   8.17   −17.40       ATOM   2055   CB   LYS   453   16.931   7.191   −16.868   0.00   0.00   −0.106   12.77   4.00       ATOM   2056   HB1   LYS   453   17.248   7.150   −15.826   0.00   0.00   0.053   0.00   0.00       ATOM   2057   HB2   LYS   453   17.838   7.119   −17.468   0.00   0.00   0.053   0.00   0.00       ATOM   2058   CG   LYS   453   16.138   5.906   −17.129   0.00   0.00   −0.106   12.77   4.00       ATOM   2059   HG1   LYS   453   15.704   5.969   −18.127   0.00   0.00   0.053   0.00   0.00       ATOM   2060   HG2   LYS   453   15.356   5.828   −16.374   0.00   0.00   0.053   0.00   0.00       ATOM   2061   CD   LYS   453   16.972   4.624   −17.067   0.00   0.00   −0.106   12.77   4.00       ATOM   2062   HD1   LYS   453   18.038   4.794   −17.221   0.00   0.00   0.053   0.00   0.00       ATOM   2063   HD2   LYS   453   16.687   3.886   −17.817   0.00   0.00   0.053   0.00   0.00       ATOM   2064   CE   LYS   453   16.868   3.897   −15.725   0.00   0.00   0.099   12.77   4.00       ATOM   2065   HE1   LYS   453   17.389   2.941   −15.778   0.00   0.00   0.053   0.00   0.00       ATOM   2066   HE2   LYS   453   15.821   3.717   −15.480   0.00   0.00   0.053   0.00   0.00       ATOM   2067   NZ   LYS   453   17.478   4.719   −14.657   0.00   0.00   −0.045   13.25   −39.20       ATOM   2068   HZ1   LYS   453   17.404   4.223   −13.757   0.00   0.00   0.280   0.00   0.00       ATOM   2069   HZ2   LYS   453   18.470   4.886   −14.876   0.00   0.00   0.280   0.00   0.00       ATOM   2070   HZ3   LYS   453   16.985   5.621   −14.593   0.00   0.00   0.280   0.00   0.00       ATOM   2071   N   VAL   454   16.470   10.840   −17.321   0.00   0.00   −0.650   9.00   −17.40       ATOM   2072   HN   VAL   454   15.607   10.877   −17.882   0.00   0.00   0.439   0.00   0.00       ATOM   2073   CA   VAL   454   17.197   12.038   −17.041   0.00   0.00   0.158   9.40   4.00       ATOM   2074   HA   VAL   454   18.236   11.902   −17.342   0.00   0.00   0.053   0.00   0.00       ATOM   2075   C   VAL   454   17.125   12.321   −15.573   0.00   0.00   0.396   9.82   4.00       ATOM   2076   O   VAL   454   18.135   12.629   −14.944   0.00   0.00   −0.396   8.17   −17.40       ATOM   2077   CB   VAL   454   16.668   13.227   −17.784   0.00   0.00   −0.053   9.40   4.00       ATOM   2078   HB   VAL   454   15.607   13.335   −17.558   0.00   0.00   0.053   0.00   0.00       ATOM   2079   CG1   VAL   454   17.440   14.475   −17.327   0.00   0.00   −0.159   16.15   4.00       ATOM   2080   HG11   VAL   454   17.066   15.349   −17.859   0.00   0.00   0.053   0.00   0.00       ATOM   2081   HG12   VAL   454   17.302   14.616   −16.255   0.00   0.00   0.053   0.00   0.00       ATOM   2082   HG13   VAL   454   18.501   14.346   −17.542   0.00   0.00   0.053   0.00   0.00       ATOM   2083   CG2   VAL   454   16.798   12.939   −19.290   0.00   0.00   −0.159   16.15   4.00       ATOM   2084   HG21   VAL   454   16.420   13.790   −19.857   0.00   0.00   0.053   0.00   0.00       ATOM   2085   HG22   VAL   454   17.846   12.774   −19.540   0.00   0.00   0.053   0.00   0.00       ATOM   2086   HG23   VAL   454   16.221   12.049   −19.542   0.00   0.00   0.053   0.00   0.00       ATOM   2087   N   ASP   455   15.920   12.194   −14.984   0.00   0.00   −0.650   9.00   −17.40       ATOM   2088   HN   ASP   455   15.114   11.880   −15.544   0.00   0.00   0.439   0.00   0.00       ATOM   2089   CA   ASP   455   15.738   12.488   −13.591   0.00   0.00   0.158   9.40   4.00       ATOM   2090   HA   ASP   455   16.437   13.285   −13.338   0.00   0.00   0.053   0.00   0.00       ATOM   2091   C   ASP   455   16.033   11.232   −12.834   0.00   0.00   0.396   9.82   4.00       ATOM   2092   O   ASP   455   16.031   10.136   −13.394   0.00   0.00   −0.396   8.17   −17.40       ATOM   2093   CB   ASP   455   14.284   12.914   −13.266   0.00   0.00   −0.336   12.77   4.00       ATOM   2094   HB1   ASP   455   13.654   12.025   −13.282   0.00   0.00   0.053   0.00   0.00       ATOM   2095   HB2   ASP   455   13.958   13.628   −14.023   0.00   0.00   0.053   0.00   0.00       ATOM   2096   CG   ASP   455   14.118   13.579   −11.894   0.00   0.00   0.297   9.82   4.00       ATOM   2097   OD1   ASP   455   15.079   13.623   −11.082   0.00   0.00   −0.534   8.17   −18.95       ATOM   2098   OD2   ASP   455   12.983   14.070   −11.647   0.00   0.00   −0.534   8.17   −18.95       ATOM   2099   N   SER   456   16.330   11.387   −11.531   0.00   0.00   −0.650   9.00   −17.40       ATOM   2100   HN   SER   456   16.383   12.349   −11.168   0.00   0.00   0.439   0.00   0.00       ATOM   2101   CA   SER   456   16.578   10.321   −10.611   0.00   0.00   0.158   9.40   4.00       ATOM   2102   HA   SER   456   17.341   9.694   −11.072   0.00   0.00   0.053   0.00   0.00       ATOM   2103   C   SER   456   15.278   9.609   −10.440   0.00   0.00   0.396   9.82   4.00       ATOM   2104   O   SER   456   15.243   8.472   −9.973   0.00   0.00   −0.396   8.17   −17.40       ATOM   2105   CB   SER   456   17.065   10.803   −9.234   0.00   0.00   0.007   12.77   4.00       ATOM   2106   HB1   SER   456   16.314   11.449   −8.779   0.00   0.00   0.053   0.00   0.00       ATOM   2107   HB2   SER   456   17.995   11.361   −9.343   0.00   0.00   0.053   0.00   0.00       ATOM   2108   OG   SER   456   17.292   9.689   −8.383   0.00   0.00   −0.537   11.04   −17.40       ATOM   2109   HG   SER   456   16.585   9.679   −7.634   0.00   0.00   0.424   0.00   0.00       ATOM   2110   N   PHE   457   14.179   10.313   −10.782   0.00   0.00   −0.650   9.00   −17.40       ATOM   2111   HN   PHE   457   14.331   11.282   −11.095   0.00   0.00   0.439   0.00   0.00       ATOM   2112   CA   PHE   457   12.815   9.850   −10.755   0.00   0.00   0.158   9.40   4.00       ATOM   2113   HA   PHE   457   12.492   9.901   −9.715   0.00   0.00   0.053   0.00   0.00       ATOM   2114   C   PHE   457   12.833   8.444   −11.278   0.00   0.00   0.396   9.82   4.00       ATOM   2115   O   PHE   457   12.847   8.223   −12.487   0.00   0.00   −0.396   8.17   −17.40       ATOM   2116   CB   PHE   457   11.979   10.743   −11.704   0.00   0.00   −0.106   12.77   4.00       ATOM   2117   HB1   PHE   457   12.281   10.517   −12.727   0.00   0.00   0.053   0.00   0.00       ATOM   2118   HB2   PHE   457   12.189   11.783   −11.454   0.00   0.00   0.053   0.00   0.00       ATOM   2119   CG   PHE   457   10.496   10.570   −11.639   0.00   0.00   0.000   7.26   0.60       ATOM   2120   CD1   PHE   457   9.770   11.252   −10.694   0.00   0.00   −0.127   10.80   0.60       ATOM   2121   HD1   PHE   457   10.289   11.904   −9.992   0.00   0.00   0.127   0.00   0.00       ATOM   2122   CD2   PHE   457   9.820   9.767   −12.530   0.00   0.00   −0.127   10.80   0.60       ATOM   2123   HD2   PHE   457   10.374   9.224   −13.296   0.00   0.00   0.127   0.00   0.00       ATOM   2124   CE1   PHE   457   8.403   11.131   −10.614   0.00   0.00   −0.127   10.80   0.60       ATOM   2125   HE1   PHE   457   7.850   11.676   −9.849   0.00   0.00   0.127   0.00   0.00       ATOM   2126   CE2   PHE   457   8.451   9.644   −12.461   0.00   0.00   −0.127   10.80   0.60       ATOM   2127   HE2   PHE   457   7.929   9.004   −13.173   0.00   0.00   0.127   0.00   0.00       ATOM   2128   CZ   PHE   457   7.737   10.322   −11.501   0.00   0.00   −0.127   10.80   0.60       ATOM   2129   HZ   PHE   457   6.653   10.218   −11.445   0.00   0.00   0.127   0.00   0.00       ATOM   2130   N   TRP   458   12.878   7.445   −10.367   0.00   0.00   −0.650   9.00   −17.40       ATOM   2131   HN   TRP   458   12.835   7.654   −9.359   0.00   0.00   0.439   0.00   0.00       ATOM   2132   CA   TRP   458   12.987   6.089   −10.826   0.00   0.00   0.158   9.40   4.00       ATOM   2133   HA   TRP   458   13.736   6.015   −11.615   0.00   0.00   0.053   0.00   0.00       ATOM   2134   C   TRP   458   11.680   5.618   −11.366   0.00   0.00   0.396   9.82   4.00       ATOM   2135   O   TRP   458   11.644   4.800   −12.282   0.00   0.00   −0.396   8.17   −17.40       ATOM   2136   CB   TRP   458   13.507   5.054   −9.800   0.00   0.00   −0.106   12.77   4.00       ATOM   2137   HB1   TRP   458   14.382   5.484   −9.313   0.00   0.00   0.053   0.00   0.00       ATOM   2138   HB2   TRP   458   13.764   4.148   −10.348   0.00   0.00   0.053   0.00   0.00       ATOM   2139   CG   TRP   458   12.561   4.641   −8.702   0.00   0.00   0.000   7.26   0.60       ATOM   2140   CD1   TRP   458   11.461   5.272   −8.214   0.00   0.00   −0.177   10.80   0.60       ATOM   2141   HD1   TRP   458   11.095   6.241   −8.553   0.00   0.00   0.127   0.00   0.00       ATOM   2142   CD2   TRP   458   12.671   3.400   −7.987   0.00   0.00   0.000   6.80   0.60       ATOM   2143   NE1   TRP   458   10.878   4.510   −7.230   0.00   0.00   −0.292   9.00   −17.40       ATOM   2144   HE1   TRP   458   10.036   4.762   −6.693   0.00   0.00   0.393   0.00   0.00       ATOM   2145   CE2   TRP   458   11.611   3.351   −7.083   0.00   0.00   −0.050   6.80   0.60       ATOM   2146   CE3   TRP   458   13.575   2.380   −8.080   0.00   0.00   −0.127   10.80   0.60       ATOM   2147   HE3   TRP   458   14.400   2.417   −8.791   0.00   0.00   0.127   0.00   0.00       ATOM   2148   CZ2   TRP   458   11.438   2.278   −6.256   0.00   0.00   −0.127   10.80   0.60       ATOM   2149   HZ2   TRP   458   10.607   2.234   −5.552   0.00   0.00   0.127   0.00   0.00       ATOM   2150   CZ3   TRP   458   13.402   1.302   −7.239   0.00   0.00   −0.127   10.80   0.60       ATOM   2151   HZ3   TRP   458   14.107   0.472   −7.282   0.00   0.00   0.127   0.00   0.00       ATOM   2152   CH2   TRP   458   12.354   1.253   −6.345   0.00   0.00   −0.127   10.80   0.60       ATOM   2153   HH2   TRP   458   12.248   0.385   −5.695   0.00   0.00   0.127   0.00   0.00       ATOM   2154   N   LYS   459   10.555   6.088   −10.799   0.00   0.00   −0.650   9.00   −17.40       ATOM   2155   HN   LYS   459   10.585   6.764   −10.023   0.00   0.00   0.439   0.00   0.00       ATOM   2156   CA   LYS   459   9.317   5.606   −11.323   0.00   0.00   0.158   9.40   4.00       ATOM   2157   HA   LYS   459   9.488   5.246   −12.338   0.00   0.00   0.053   0.00   0.00       ATOM   2158   C   LYS   459   8.342   6.722   −11.327   0.00   0.00   0.396   9.82   4.00       ATOM   2159   O   LYS   459   8.469   7.678   −10.564   0.00   0.00   −0.396   8.17   −17.40       ATOM   2160   CB   LYS   459   8.711   4.431   −10.524   0.00   0.00   −0.106   12.77   4.00       ATOM   2161   HB1   LYS   459   9.440   3.620   −10.516   0.00   0.00   0.053   0.00   0.00       ATOM   2162   HB2   LYS   459   7.792   4.125   −11.023   0.00   0.00   0.053   0.00   0.00       ATOM   2163   CG   LYS   459   8.352   4.728   −9.062   0.00   0.00   −0.106   12.77   4.00       ATOM   2164   HG1   LYS   459   9.205   5.221   −8.596   0.00   0.00   0.053   0.00   0.00       ATOM   2165   HG2   LYS   459   8.135   3.782   −8.566   0.00   0.00   0.053   0.00   0.00       ATOM   2166   CD   LYS   459   7.135   5.637   −8.873   0.00   0.00   −0.106   12.77   4.00       ATOM   2167   HD1   LYS   459   6.272   5.343   −9.470   0.00   0.00   0.053   0.00   0.00       ATOM   2168   HD2   LYS   459   7.320   6.677   −9.140   0.00   0.00   0.053   0.00   0.00       ATOM   2169   CE   LYS   459   6.621   5.684   −7.432   0.00   0.00   0.099   12.77   4.00       ATOM   2170   HE1   LYS   459   6.306   4.691   −7.111   0.00   0.00   0.053   0.00   0.00       ATOM   2171   HE2   LYS   459   5.770   6.361   −7.357   0.00   0.00   0.053   0.00   0.00       ATOM   2172   NZ   LYS   459   7.687   6.160   −6.523   0.00   0.00   −0.045   13.25   −39.20       ATOM   2173   HZ1   LYS   459   7.329   6.187   −5.558   0.00   0.00   0.280   0.00   0.00       ATOM   2174   HZ2   LYS   459   8.492   5.520   −6.572   0.00   0.00   0.280   0.00   0.00       ATOM   2175   HZ3   LYS   459   7.983   7.105   −6.806   0.00   0.00   0.280   0.00   0.00       ATOM   2176   N   ASN   460   7.345   6.625   −12.225   0.00   0.00   −0.650   9.00   −17.40       ATOM   2177   HN   ASN   460   7.323   5.832   −12.882   0.00   0.00   0.439   0.00   0.00       ATOM   2178   CA   ASN   460   6.319   7.614   −12.273   0.00   0.00   0.158   9.40   4.00       ATOM   2179   HA   ASN   460   6.724   8.462   −11.721   0.00   0.00   0.053   0.00   0.00       ATOM   2180   C   ASN   460   5.148   6.978   −11.616   0.00   0.00   0.396   9.82   4.00       ATOM   2181   O   ASN   460   4.683   5.917   −12.025   0.00   0.00   −0.396   8.17   −17.40       ATOM   2182   CB   ASN   460   5.907   8.027   −13.694   0.00   0.00   −0.106   12.77   4.00       ATOM   2183   HB1   ASN   460   5.312   7.210   −14.102   0.00   0.00   0.053   0.00   0.00       ATOM   2184   HB2   ASN   460   6.827   8.181   −14.258   0.00   0.00   0.053   0.00   0.00       ATOM   2185   CG   ASN   460   5.098   9.309   −13.565   0.00   0.00   0.396   9.82   4.00       ATOM   2186   OD1   ASN   460   5.629   10.409   −13.713   0.00   0.00   −0.396   8.17   −17.40       ATOM   2187   ND2   ASN   460   3.777   9.169   −13.276   0.00   0.00   −0.879   13.25   −17.40       ATOM   2188   HD21   ASN   460   3.372   8.229   −13.160   0.00   0.00   0.439   0.00   0.00       ATOM   2189   HD22   ASN   460   3.181   10.003   −13.173   0.00   0.00   0.439   0.00   0.00       ATOM   2190   N   LYS   461   4.651   7.644   −10.563   0.00   0.00   −0.650   9.00   −17.40       ATOM   2191   HN   LYS   461   5.034   8.576   −10.350   0.00   0.00   0.439   0.00   0.00       ATOM   2192   CA   LYS   461   3.621   7.130   −9.725   0.00   0.00   0.158   9.40   4.00       ATOM   2193   HA   LYS   461   3.531   6.052   −9.859   0.00   0.00   0.053   0.00   0.00       ATOM   2194   C   LYS   461   2.323   7.763   −10.063   0.00   0.00   0.396   9.82   4.00       ATOM   2195   O   LYS   461   2.232   8.972   −10.263   0.00   0.00   −0.396   8.17   −17.40       ATOM   2196   CB   LYS   461   3.862   7.501   −8.263   0.00   0.00   −0.106   12.77   4.00       ATOM   2197   HB1   LYS   461   4.124   8.554   −8.162   0.00   0.00   0.053   0.00   0.00       ATOM   2198   HB2   LYS   461   4.676   6.914   −7.837   0.00   0.00   0.053   0.00   0.00       ATOM   2199   CG   LYS   461   2.626   7.252   −7.424   0.00   0.00   −0.106   12.77   4.00       ATOM   2200   HG1   LYS   461   1.770   7.785   −7.838   0.00   0.00   0.053   0.00   0.00       ATOM   2201   HG2   LYS   461   2.783   7.595   −6.401   0.00   0.00   0.053   0.00   0.00       ATOM   2202   CD   LYS   461   2.299   5.775   −7.388   0.00   0.00   −0.106   12.77   4.00       ATOM   2203   HD1   LYS   461   3.205   5.236   −7.110   0.00   0.00   0.053   0.00   0.00       ATOM   2204   HD2   LYS   461   1.960   5.481   −8.381   0.00   0.00   0.053   0.00   0.00       ATOM   2205   CE   LYS   461   1.210   5.368   −6.400   0.00   0.00   0.099   12.77   4.00       ATOM   2206   HE1   LYS   461   0.953   6.175   −5.713   0.00   0.00   0.053   0.00   0.00       ATOM   2207   HE2   LYS   461   1.507   4.519   −5.784   0.00   0.00   0.053   0.00   0.00       ATOM   2208   NZ   LYS   461   −0.036   4.980   −7.074   0.00   0.00   −0.045   13.25   −39.20       ATOM   2209   HZ1   LYS   461   −0.739   4.714   −6.370   0.00   0.00   0.280   0.00   0.00       ATOM   2210   HZ2   LYS   461   −0.388   5.773   −7.628   0.00   0.00   0.280   0.00   0.00       ATOM   2211   HZ3   LYS   461   0.145   4.180   −7.697   0.00   0.00   0.280   0.00   0.00       ATOM   2212   N   LYS   462   1.287   6.912   −10.136   0.00   0.00   −0.650   9.00   −17.40       ATOM   2213   HN   LYS   462   1.489   5.910   −10.008   0.00   0.00   0.439   0.00   0.00       ATOM   2214   CA   LYS   462   −0.070   7.281   −10.376   0.00   0.00   0.158   9.40   4.00       ATOM   2215   HA   LYS   462   −0.145   7.895   −11.274   0.00   0.00   0.053   0.00   0.00       ATOM   2216   C   LYS   462   −0.610   8.061   −9.224   0.00   0.00   0.396   9.82   4.00       ATOM   2217   O   LYS   462   −1.193   9.127   −9.411   0.00   0.00   −0.396   8.17   −17.40       ATOM   2218   CB   LYS   462   −0.927   6.009   −10.553   0.00   0.00   −0.106   12.77   4.00       ATOM   2219   HB1   LYS   462   −0.576   5.273   −9.830   0.00   0.00   0.053   0.00   0.00       ATOM   2220   HB2   LYS   462   −0.787   5.658   −11.575   0.00   0.00   0.053   0.00   0.00       ATOM   2221   CG   LYS   462   −2.438   6.147   −10.340   0.00   0.00   −0.106   12.77   4.00       ATOM   2222   HG1   LYS   462   −2.919   5.263   −10.758   0.00   0.00   0.053   0.00   0.00       ATOM   2223   HG2   LYS   462   −2.770   7.049   −10.854   0.00   0.00   0.053   0.00   0.00       ATOM   2224   CD   LYS   462   −2.892   6.264   −8.875   0.00   0.00   −0.106   12.77   4.00       ATOM   2225   HD1   LYS   462   −3.806   6.857   −8.847   0.00   0.00   0.053   0.00   0.00       ATOM   2226   HD2   LYS   462   −2.099   6.753   −8.309   0.00   0.00   0.053   0.00   0.00       ATOM   2227   CE   LYS   462   −3.187   4.926   −8.197   0.00   0.00   0.099   12.77   4.00       ATOM   2228   HE1   LYS   462   −2.302   4.291   −8.230   0.00   0.00   0.053   0.00   0.00       ATOM   2229   HE2   LYS   462   −4.006   4.423   −8.711   0.00   0.00   0.053   0.00   0.00       ATOM   2230   NZ   LYS   462   −3.569   5.151   −6.783   0.00   0.00   −0.045   13.25   −39.20       ATOM   2231   HZ1   LYS   462   −3.766   4.246   −6.332   0.00   0.00   0.280   0.00   0.00       ATOM   2232   HZ2   LYS   462   −2.796   5.619   −6.288   0.00   0.00   0.280   0.00   0.00       ATOM   2233   HZ3   LYS   462   −4.410   5.744   −6.744   0.00   0.00   0.280   0.00   0.00       ATOM   2234   N   ILE   463   −0.412   7.573   −7.983   0.00   0.00   −0.650   9.00   −17.40       ATOM   2235   HN   ILE   463   0.209   6.772   −7.799   0.00   0.00   0.439   0.00   0.00       ATOM   2236   CA   ILE   463   −1.124   8.244   −6.938   0.00   0.00   0.158   9.40   4.00       ATOM   2237   HA   ILE   463   −1.930   8.857   −7.342   0.00   0.00   0.053   0.00   0.00       ATOM   2238   C   ILE   463   −0.225   9.133   −6.164   0.00   0.00   0.396   9.82   4.00       ATOM   2239   O   ILE   463   0.955   8.856   −5.962   0.00   0.00   −0.396   8.17   −17.40       ATOM   2240   CB   ILE   463   −1.833   7.363   −5.940   0.00   0.00   −0.053   9.40   4.00       ATOM   2241   HB   ILE   463   −2.279   6.521   −6.469   0.00   0.00   0.053   0.00   0.00       ATOM   2242   CG1   ILE   463   −2.934   8.153   −5.220   0.00   0.00   −0.106   12.77   4.00       ATOM   2243   HG11   ILE   463   −3.591   8.702   −5.895   0.00   0.00   0.053   0.00   0.00       ATOM   2244   HG12   ILE   463   −2.552   8.902   −4.526   0.00   0.00   0.053   0.00   0.00       ATOM   2245   CG2   ILE   463   −0.817   6.862   −4.916   0.00   0.00   −0.159   16.15   4.00       ATOM   2246   HG21   ILE   463   −1.318   6.223   −4.189   0.00   0.00   0.053   0.00   0.00       ATOM   2247   HG22   ILE   463   −0.039   6.292   −5.424   0.00   0.00   0.053   0.00   0.00       ATOM   2248   HG23   ILE   463   −0.367   7.712   −4.403   0.00   0.00   0.053   0.00   0.00       ATOM   2249   CD1   ILE   463   −3.869   7.279   −4.383   0.00   0.00   −0.159   16.15   4.00       ATOM   2250   HD11   ILE   463   −4.621   7.906   −3.904   0.00   0.00   0.053   0.00   0.00       ATOM   2251   HD12   ILE   463   −4.361   6.551   −5.028   0.00   0.00   0.053   0.00   0.00       ATOM   2252   HD13   ILE   463   −3.292   6.756   −3.620   0.00   0.00   0.053   0.00   0.00       ATOM   2253   N   TYR   464   −0.799   10.259   −5.710   0.00   0.00   −0.650   9.00   −17.40       ATOM   2254   HN   TYR   464   −1.780   10.460   −5.950   0.00   0.00   0.439   0.00   0.00       ATOM   2255   CA   TYR   464   −0.071   11.182   −4.900   0.00   0.00   0.158   9.40   4.00       ATOM   2256   HA   TYR   464   0.905   11.398   −5.335   0.00   0.00   0.053   0.00   0.00       ATOM   2257   C   TYR   464   0.053   10.483   −3.597   0.00   0.00   0.396   9.82   4.00       ATOM   2258   O   TYR   464   −0.493   9.389   −3.455   0.00   0.00   −0.396   8.17   −17.40       ATOM   2259   CB   TYR   464   −0.826   12.514   −4.672   0.00   0.00   −0.106   12.77   4.00       ATOM   2260   HB1   TYR   464   −1.726   12.347   −4.080   0.00   0.00   0.053   0.00   0.00       ATOM   2261   HB2   TYR   464   −1.118   12.956   −5.625   0.00   0.00   0.053   0.00   0.00       ATOM   2262   CG   TYR   464   0.043   13.493   −3.944   0.00   0.00   0.000   7.26   0.60       ATOM   2263   CD1   TYR   464   1.055   14.149   −4.604   0.00   0.00   −0.127   10.80   0.60       ATOM   2264   HD1   TYR   464   1.214   13.944   −5.663   0.00   0.00   0.127   0.00   0.00       ATOM   2265   CD2   TYR   464   −0.148   13.778   −2.612   0.00   0.00   −0.127   10.80   0.60       ATOM   2266   HD2   TYR   464   −0.949   13.285   −2.061   0.00   0.00   0.127   0.00   0.00       ATOM   2267   CE1   TYR   464   1.871   15.052   −3.974   0.00   0.00   −0.127   10.80   0.60       ATOM   2268   HE1   TYR   464   2.667   15.552   −4.526   0.00   0.00   0.127   0.00   0.00       ATOM   2269   CE2   TYR   464   0.667   14.683   −1.971   0.00   0.00   −0.127   10.80   0.60       ATOM   2270   HE2   TYR   464   0.507   14.896   −0.914   0.00   0.00   0.127   0.00   0.00       ATOM   2271   CZ   TYR   464   1.678   15.321   −2.645   0.00   0.00   0.027   7.26   0.60       ATOM   2272   OH   TYR   464   2.511   16.247   −1.983   0.00   0.00   −0.451   10.94   −17.40       ATOM   2273   HH   TYR   464   3.351   16.422   −2.552   0.00   0.00   0.424   0.00   0.00       ATOM   2274   N   LEU   465   0.769   11.113   −2.638   0.00   0.00   −0.650   9.00   −17.40       ATOM   2275   HN   LEU   465   1.183   12.018   −2.903   0.00   0.00   0.439   0.00   0.00       ATOM   2276   CA   LEU   465   1.022   10.671   −1.294   0.00   0.00   0.158   9.40   4.00       ATOM   2277   HA   LEU   465   1.886   10.009   −1.346   0.00   0.00   0.053   0.00   0.00       ATOM   2278   C   LEU   465   −0.210   9.962   −0.846   0.00   0.00   0.396   9.82   4.00       ATOM   2279   O   LEU   465   −1.310   10.349   −1.242   0.00   0.00   −0.396   8.17   −17.40       ATOM   2280   CB   LEU   465   1.337   11.880   −0.379   0.00   0.00   −0.106   12.77   4.00       ATOM   2281   HB1   LEU   465   0.422   12.467   −0.298   0.00   0.00   0.053   0.00   0.00       ATOM   2282   HB2   LEU   465   2.138   12.443   −0.858   0.00   0.00   0.053   0.00   0.00       ATOM   2283   CG   LEU   465   1.807   11.626   1.074   0.00   0.00   −0.053   9.40   4.00       ATOM   2284   HG   LEU   465   2.729   11.045   1.068   0.00   0.00   0.053   0.00   0.00       ATOM   2285   CD1   LEU   465   2.062   12.967   1.782   0.00   0.00   −0.159   16.15   4.00       ATOM   2286   HD11   LEU   465   2.392   12.782   2.804   0.00   0.00   0.053   0.00   0.00       ATOM   2287   HD12   LEU   465   2.833   13.521   1.246   0.00   0.00   0.053   0.00   0.00       ATOM   2288   HD13   LEU   465   1.142   13.551   1.798   0.00   0.00   0.053   0.00   0.00       ATOM   2289   CD2   LEU   465   0.838   10.762   1.893   0.00   0.00   −0.159   16.15   4.00       ATOM   2290   HD21   LEU   465   1.233   10.627   2.900   0.00   0.00   0.053   0.00   0.00       ATOM   2291   HD22   LEU   465   −0.132   11.255   1.947   0.00   0.00   0.053   0.00   0.00       ATOM   2292   HD23   LEU   465   0.724   9.789   1.414   0.00   0.00   0.053   0.00   0.00       ATOM   2293   N   ASP   466   −0.036   8.907   −0.027   0.00   0.00   −0.650   9.00   −17.40       ATOM   2294   HN   ASP   466   0.913   8.726   0.330   0.00   0.00   0.439   0.00   0.00       ATOM   2295   CA   ASP   466   −1.086   8.021   0.379   0.00   0.00   0.158   9.40   4.00       ATOM   2296   HA   ASP   466   −1.352   7.427   −0.496   0.00   0.00   0.053   0.00   0.00       ATOM   2297   C   ASP   466   −2.211   8.873   0.837   0.00   0.00   0.396   9.82   4.00       ATOM   2298   O   ASP   466   −3.375   8.565   0.588   0.00   0.00   −0.396   8.17   −17.40       ATOM   2299   CB   ASP   466   −0.695   7.139   1.576   0.00   0.00   −0.336   12.77   4.00       ATOM   2300   HB1   ASP   466   −1.570   6.573   1.896   0.00   0.00   0.053   0.00   0.00       ATOM   2301   HB2   ASP   466   −0.346   7.780   2.386   0.00   0.00   0.053   0.00   0.00       ATOM   2302   CG   ASP   466   0.413   6.191   1.145   0.00   0.00   0.297   9.82   4.00       ATOM   2303   OD1   ASP   466   0.720   6.150   −0.076   0.00   0.00   −0.534   8.17   −18.95       ATOM   2304   OD2   ASP   466   0.970   5.499   2.038   0.00   0.00   −0.534   8.17   −18.95       ATOM   2305   N   ILE   467   −1.891   9.990   1.510   0.00   0.00   −0.650   9.00   −17.40       ATOM   2306   HN   ILE   467   −0.919   10.205   1.775   0.00   0.00   0.439   0.00   0.00       ATOM   2307   CA   ILE   467   −2.969   10.862   1.838   0.00   0.00   0.158   9.40   4.00       ATOM   2308   HA   ILE   467   −3.828   10.223   2.045   0.00   0.00   0.053   0.00   0.00       ATOM   2309   C   ILE   467   −3.183   11.740   0.636   0.00   0.00   0.396   9.82   4.00       ATOM   2310   O   ILE   467   −2.868   12.929   0.612   0.00   0.00   −0.396   8.17   −17.40       ATOM   2311   CB   ILE   467   −2.746   11.636   3.120   0.00   0.00   −0.053   9.40   4.00       ATOM   2312   HB   ILE   467   −2.568   10.945   3.944   0.00   0.00   0.053   0.00   0.00       ATOM   2313   CG1   ILE   467   −4.044   12.308   3.607   0.00   0.00   −0.106   12.77   4.00       ATOM   2314   HG11   ILE   467   −3.831   12.811   4.550   0.00   0.00   0.053   0.00   0.00       ATOM   2315   HG12   ILE   467   −4.796   11.531   3.743   0.00   0.00   0.053   0.00   0.00       ATOM   2316   CG2   ILE   467   −1.529   12.558   2.968   0.00   0.00   −0.159   16.15   4.00       ATOM   2317   HG21   ILE   467   −1.374   13.112   3.894   0.00   0.00   0.053   0.00   0.00       ATOM   2318   HG22   ILE   467   −0.644   11.960   2.751   0.00   0.00   0.053   0.00   0.00       ATOM   2319   HG23   ILE   467   −1.703   13.258   2.151   0.00   0.00   0.053   0.00   0.00       ATOM   2320   CD1   ILE   467   −4.634   13.351   2.659   0.00   0.00   −0.159   16.15   4.00       ATOM   2321   HD11   ILE   467   −5.544   13.764   3.093   0.00   0.00   0.053   0.00   0.00       ATOM   2322   HD12   ILE   467   −3.911   14.152   2.503   0.00   0.00   0.053   0.00   0.00       ATOM   2323   HD13   ILE   467   −4.868   12.883   1.703   0.00   0.00   0.053   0.00   0.00       ATOM   2324   N   ILE   468   −3.710   11.108   −0.430   0.00   0.00   −0.650   9.00   −17.40       ATOM   2325   HN   ILE   468   −3.869   10.094   −0.339   0.00   0.00   0.439   0.00   0.00       ATOM   2326   CA   ILE   468   −4.071   11.711   −1.678   0.00   0.00   0.158   9.40   4.00       ATOM   2327   HA   ILE   468   −3.185   12.269   −1.981   0.00   0.00   0.053   0.00   0.00       ATOM   2328   C   ILE   468   −5.240   12.570   −1.356   0.00   0.00   0.396   9.82   4.00       ATOM   2329   O   ILE   468   −5.531   13.541   −2.053   0.00   0.00   −0.396   8.17   −17.40       ATOM   2330   CB   ILE   468   −4.474   10.667   −2.688   0.00   0.00   −0.053   9.40   4.00       ATOM   2331   HB   ILE   468   −3.694   9.906   −2.697   0.00   0.00   0.053   0.00   0.00       ATOM   2332   CG1   ILE   468   −4.470   11.199   −4.135   0.00   0.00   −0.106   12.77   4.00       ATOM   2333   HG11   ILE   468   −4.625   10.354   −4.806   0.00   0.00   0.053   0.00   0.00       ATOM   2334   HG12   ILE   468   −3.504   11.669   −4.319   0.00   0.00   0.053   0.00   0.00       ATOM   2335   CG2   ILE   468   −5.824   10.086   −2.233   0.00   0.00   −0.159   16.15   4.00       ATOM   2336   HG21   ILE   468   −6.150   9.324   −2.941   0.00   0.00   0.053   0.00   0.00       ATOM   2337   HG22   ILE   468   −5.713   9.639   −1.245   0.00   0.00   0.053   0.00   0.00       ATOM   2338   HG23   ILE   468   −6.567   10.882   −2.190   0.00   0.00   0.053   0.00   0.00       ATOM   2339   CD1   ILE   468   −5.545   12.234   −4.454   0.00   0.00   −0.159   16.15   4.00       ATOM   2340   HD11   ILE   468   −5.455   12.543   −5.495   0.00   0.00   0.053   0.00   0.00       ATOM   2341   HD12   ILE   468   −6.530   11.798   −4.288   0.00   0.00   0.053   0.00   0.00       ATOM   2342   HD13   ILE   468   −5.419   13.101   −3.806   0.00   0.00   0.053   0.00   0.00       ATOM   2343   N   HIS   469   −5.930   12.185   −0.264   0.00   0.00   −0.650   9.00   −17.40       ATOM   2344   HN   HIS   469   −5.569   11.367   0.247   0.00   0.00   0.439   0.00   0.00       ATOM   2345   CA   HIS   469   −7.115   12.799   0.258   0.00   0.00   0.158   9.40   4.00       ATOM   2346   HA   HIS   469   −7.982   12.446   −0.300   0.00   0.00   0.053   0.00   0.00       ATOM   2347   C   HIS   469   −7.006   14.281   0.124   0.00   0.00   0.396   9.82   4.00       ATOM   2348   O   HIS   469   −5.915   14.850   0.085   0.00   0.00   −0.396   8.17   −17.40       ATOM   2349   CB   HIS   469   −7.318   12.524   1.758   0.00   0.00   −0.106   12.77   4.00       ATOM   2350   HB1   HIS   469   −8.287   12.927   2.052   0.00   0.00   0.053   0.00   0.00       ATOM   2351   HB2   HIS   469   −6.515   13.015   2.308   0.00   0.00   0.053   0.00   0.00       ATOM   2352   CG   HIS   469   −7.299   11.070   2.126   0.00   0.00   0.241   7.26   0.60       ATOM   2353   ND1   HIS   469   −6.237   10.232   1.865   0.00   0.00   −0.481   9.25   −17.40       ATOM   2354   CD2   HIS   469   −8.215   10.313   2.789   0.00   0.00   −0.177   10.80   0.60       ATOM   2355   HD2   HIS   469   −9.181   10.674   3.142   0.00   0.00   0.127   0.00   0.00       ATOM   2356   CE1   HIS   469   −6.559   9.019   2.381   0.00   0.00   0.064   10.80   0.60       ATOM   2357   HE1   HIS   469   −5.910   8.145   2.329   0.00   0.00   0.127   0.00   0.00       ATOM   2358   NE2   HIS   469   −7.749   9.020   2.953   0.00   0.00   −0.292   9.25   −17.40       ATOM   2359   HE2   HIS   469   −8.225   8.234   3.418   0.00   0.00   0.393   0.00   0.00       ATOM   2360   N   THR   470   −8.172   14.940   0.029   0.00   0.00   −0.650   9.00   −17.40       ATOM   2361   HN   THR   470   −9.051   14.404   0.051   0.00   0.00   0.439   0.00   0.00       ATOM   2362   CA   THR   470   −8.230   16.363   −0.102   0.00   0.00   0.158   9.40   4.00       ATOM   2363   HA   THR   470   −7.632   16.648   −0.968   0.00   0.00   0.053   0.00   0.00       ATOM   2364   C   THR   470   −7.678   16.965   1.143   0.00   0.00   0.396   9.82   4.00       ATOM   2365   O   THR   470   −7.049   18.021   1.109   0.00   0.00   −0.396   8.17   −17.40       ATOM   2366   CB   THR   470   −9.629   16.885   −0.241   0.00   0.00   0.060   9.40   4.00       ATOM   2367   HB   THR   470   −10.096   16.411   −1.104   0.00   0.00   0.053   0.00   0.00       ATOM   2368   OG1   THR   470   −9.598   18.291   −0.439   0.00   0.00   −0.537   11.04   −17.40       ATOM   2369   HG1   THR   470   −8.629   18.629   −0.350   0.00   0.00   0.424   0.00   0.00       ATOM   2370   CG2   THR   470   −10.413   16.547   1.038   0.00   0.00   −0.159   16.15   4.00       ATOM   2371   HG21   THR   470   −11.433   16.922   0.949   0.00   0.00   0.053   0.00   0.00       ATOM   2372   HG22   THR   470   −10.434   15.466   1.177   0.00   0.00   0.053   0.00   0.00       ATOM   2373   HG23   THR   470   −9.928   17.013   1.896   0.00   0.00   0.053   0.00   0.00       ATOM   2374   N   TYR   471   −7.884   16.277   2.279   0.00   0.00   −0.650   9.00   −17.40       ATOM   2375   HN   TYR   471   −8.318   15.345   2.222   0.00   0.00   0.439   0.00   0.00       ATOM   2376   CA   TYR   471   −7.523   16.791   3.565   0.00   0.00   0.158   9.40   4.00       ATOM   2377   HA   TYR   471   −8.144   17.652   3.813   0.00   0.00   0.053   0.00   0.00       ATOM   2378   C   TYR   471   −6.090   17.215   3.565   0.00   0.00   0.396   9.82   4.00       ATOM   2379   O   TYR   471   −5.765   18.276   4.095   0.00   0.00   −0.396   8.17   −17.40       ATOM   2380   CB   TYR   471   −7.678   15.742   4.681   0.00   0.00   −0.106   12.77   4.00       ATOM   2381   HB1   TYR   471   −7.354   16.196   5.618   0.00   0.00   0.053   0.00   0.00       ATOM   2382   HB2   TYR   471   −7.053   14.886   4.428   0.00   0.00   0.053   0.00   0.00       ATOM   2383   CG   TYR   471   −9.114   15.350   4.749   0.00   0.00   0.000   7.26   0.60       ATOM   2384   CD1   TYR   471   −10.019   16.104   5.460   0.00   0.00   −0.127   10.80   0.60       ATOM   2385   HD1   TYR   471   −9.684   17.001   5.980   0.00   0.00   0.127   0.00   0.00       ATOM   2386   CD2   TYR   471   −9.555   14.221   4.098   0.00   0.00   −0.127   10.80   0.60       ATOM   2387   HD2   TYR   471   −8.848   13.616   3.531   0.00   0.00   0.127   0.00   0.00       ATOM   2388   CE1   TYR   471   −11.343   15.736   5.520   0.00   0.00   −0.127   10.80   0.60       ATOM   2389   HE1   TYR   471   −12.051   16.341   6.087   0.00   0.00   0.127   0.00   0.00       ATOM   2390   CE2   TYR   471   −10.877   13.847   4.154   0.00   0.00   −0.127   10.80   0.60       ATOM   2391   HE2   TYR   471   −11.213   12.950   3.634   0.00   0.00   0.127   0.00   0.00       ATOM   2392   CZ   TYR   471   −11.774   14.606   4.866   0.00   0.00   0.027   7.26   0.60       ATOM   2393   OH   TYR   471   −13.131   14.226   4.926   0.00   0.00   −0.451   10.94   −17.40       ATOM   2394   HH   TYR   471   −13.723   15.068   4.946   0.00   0.00   0.424   0.00   0.00       ATOM   2395   N   MET   472   −5.184   16.417   2.966   0.00   0.00   −0.650   9.00   −17.40       ATOM   2396   HN   MET   472   −5.474   15.566   2.464   0.00   0.00   0.439   0.00   0.00       ATOM   2397   CA   MET   472   −3.803   16.792   3.051   0.00   0.00   0.158   9.40   4.00       ATOM   2398   HA   MET   472   −3.517   16.956   4.090   0.00   0.00   0.053   0.00   0.00       ATOM   2399   C   MET   472   −3.558   18.052   2.287   0.00   0.00   0.396   9.82   4.00       ATOM   2400   O   MET   472   −4.471   18.816   1.981   0.00   0.00   −0.396   8.17   −17.40       ATOM   2401   CB   MET   472   −2.793   15.787   2.483   0.00   0.00   −0.106   12.77   4.00       ATOM   2402   HB1   MET   472   −2.950   14.781   2.873   0.00   0.00   0.053   0.00   0.00       ATOM   2403   HB2   MET   472   −1.765   16.058   2.722   0.00   0.00   0.053   0.00   0.00       ATOM   2404   CG   MET   472   −2.876   15.684   0.963   0.00   0.00   −0.041   12.77   4.00       ATOM   2405   HG1   MET   472   −3.497   16.501   0.596   0.00   0.00   0.053   0.00   0.00       ATOM   2406   HG2   MET   472   −3.320   14.722   0.707   0.00   0.00   0.053   0.00   0.00       ATOM   2407   SD   MET   472   −1.266   15.792   0.130   0.00   0.00   −0.130   16.39   −6.40       ATOM   2408   CE   MET   472   −0.503   14.302   0.832   0.00   0.00   −0.094   16.15   4.00       ATOM   2409   HE1   MET   472   0.507   14.190   0.437   0.00   0.00   0.053   0.00   0.00       ATOM   2410   HE2   MET   472   −0.461   14.392   1.917   0.00   0.00   0.053   0.00   0.00       ATOM   2411   HE3   MET   472   −1.097   13.428   0.563   0.00   0.00   0.053   0.00   0.00       ATOM   2412   N   GLU   473   −2.273   18.264   1.942   0.00   0.00   −0.650   9.00   −17.40       ATOM   2413   HN   GLU   473   −1.584   17.536   2.177   0.00   0.00   0.439   0.00   0.00       ATOM   2414   CA   GLU   473   −1.806   19.438   1.269   0.00   0.00   0.158   9.40   4.00       ATOM   2415   HA   GLU   473   −1.975   20.299   1.915   0.00   0.00   0.053   0.00   0.00       ATOM   2416   C   GLU   473   −2.564   19.589   −0.002   0.00   0.00   0.396   9.82   4.00       ATOM   2417   O   GLU   473   −3.012   20.686   −0.329   0.00   0.00   −0.396   8.17   −17.40       ATOM   2418   CB   GLU   473   −0.315   19.344   0.902   0.00   0.00   −0.106   12.77   4.00       ATOM   2419   HB1   GLU   473   −0.076   18.512   0.240   0.00   0.00   0.053   0.00   0.00       ATOM   2420   HB2   GLU   473   0.343   19.214   1.761   0.00   0.00   0.053   0.00   0.00       ATOM   2421   CG   GLU   473   0.223   20.581   0.183   0.00   0.00   −0.336   12.77   4.00       ATOM   2422   HG1   GLU   473   0.089   21.436   0.846   0.00   0.00   0.053   0.00   0.00       ATOM   2423   HG2   GLU   473   −0.347   20.705   −0.737   0.00   0.00   0.053   0.00   0.00       ATOM   2424   CD   GLU   473   1.696   20.342   −0.113   0.00   0.00   0.297   9.82   4.00       ATOM   2425   OE1   GLU   473   2.014   19.291   −0.731   0.00   0.00   −0.534   8.17   −18.95       ATOM   2426   OE2   GLU   473   2.524   21.206   0.282   0.00   0.00   −0.534   8.17   −18.95       ATOM   2427   N   VAL   474   −2.730   18.482   −0.752   0.00   0.00   −0.650   9.00   −17.40       ATOM   2428   HN   VAL   474   −2.331   17.583   −0.445   0.00   0.00   0.439   0.00   0.00       ATOM   2429   CA   VAL   474   −3.465   18.563   −1.979   0.00   0.00   0.158   9.40   4.00       ATOM   2430   HA   VAL   474   −2.910   19.246   −2.622   0.00   0.00   0.053   0.00   0.00       ATOM   2431   C   VAL   474   −4.812   19.084   −1.623   0.00   0.00   0.396   9.82   4.00       ATOM   2432   O   VAL   474   −5.289   18.874   −0.510   0.00   0.00   −0.396   8.17   −17.40       ATOM   2433   CB   VAL   474   −3.631   17.240   −2.661   0.00   0.00   −0.053   9.40   4.00       ATOM   2434   HB   VAL   474   −4.289   17.376   −3.519   0.00   0.00   0.053   0.00   0.00       ATOM   2435   CG1   VAL   474   −2.245   16.752   −3.115   0.00   0.00   −0.159   16.15   4.00       ATOM   2436   HG11   VAL   474   −2.344   15.788   −3.615   0.00   0.00   0.053   0.00   0.00       ATOM   2437   HG12   VAL   474   −1.813   17.476   −3.806   0.00   0.00   0.053   0.00   0.00       ATOM   2438   HG13   VAL   474   −1.595   16.645   −2.247   0.00   0.00   0.053   0.00   0.00       ATOM   2439   CG2   VAL   474   −4.329   16.278   −1.684   0.00   0.00   −0.159   16.15   4.00       ATOM   2440   HG21   VAL   474   −4.460   15.307   −2.161   0.00   0.00   0.053   0.00   0.00       ATOM   2441   HG22   VAL   474   −3.719   16.163   −0.788   0.00   0.00   0.053   0.00   0.00       ATOM   2442   HG23   VAL   474   −5.303   16.682   −1.409   0.00   0.00   0.053   0.00   0.00       ATOM   2443   N   HIS   475   −5.456   19.814   −2.548   0.00   0.00   −0.650   9.00   −17.40       ATOM   2444   HN   HIS   475   −5.045   19.974   −3.479   0.00   0.00   0.439   0.00   0.00       ATOM   2445   CA   HIS   475   −6.729   20.361   −2.200   0.00   0.00   0.158   9.40   4.00       ATOM   2446   HA   HIS   475   −6.996   20.059   −1.187   0.00   0.00   0.053   0.00   0.00       ATOM   2447   C   HIS   475   −7.769   19.864   −3.150   0.00   0.00   0.396   9.82   4.00       ATOM   2448   O   HIS   475   −7.496   19.607   −4.322   0.00   0.00   −0.396   8.17   −17.40       ATOM   2449   CB   HIS   475   −6.761   21.898   −2.188   0.00   0.00   −0.106   12.77   4.00       ATOM   2450   HB1   HIS   475   −7.764   22.313   −2.287   0.00   0.00   0.053   0.00   0.00       ATOM   2451   HB2   HIS   475   −6.184   22.351   −2.994   0.00   0.00   0.053   0.00   0.00       ATOM   2452   CG   HIS   475   −6.211   22.499   −0.926   0.00   0.00   0.241   7.26   0.60       ATOM   2453   ND1   HIS   475   −6.913   22.551   0.258   0.00   0.00   −0.481   9.25   −17.40       ATOM   2454   CD2   HIS   475   −5.013   23.092   −0.672   0.00   0.00   −0.177   10.80   0.60       ATOM   2455   HD2   HIS   475   −4.214   23.215   −1.403   0.00   0.00   0.127   0.00   0.00       ATOM   2456   CE1   HIS   475   −6.112   23.169   1.163   0.00   0.00   0.064   10.80   0.60       ATOM   2457   HE1   HIS   475   −6.396   23.356   2.199   0.00   0.00   0.127   0.00   0.00       ATOM   2458   NE2   HIS   475   −4.949   23.518   0.643   0.00   0.00   −0.292   9.25   −17.40       ATOM   2459   HE2   HIS   475   −4.169   24.000   1.112   0.00   0.00   0.393   0.00   0.00       ATOM   2460   N   ALA   476   −9.006   19.713   −2.627   0.00   0.00   −0.650   9.00   −17.40       ATOM   2461   HN   ALA   476   −9.151   19.959   −1.637   0.00   0.00   0.439   0.00   0.00       ATOM   2462   CA   ALA   476   −10.127   19.228   −3.380   0.00   0.00   0.158   9.40   4.00       ATOM   2463   HA   ALA   476   −9.804   18.336   −3.917   0.00   0.00   0.053   0.00   0.00       ATOM   2464   C   ALA   476   −10.538   20.305   −4.322   0.00   0.00   0.396   9.82   4.00       ATOM   2465   O   ALA   476   −9.715   20.835   −5.063   0.00   0.00   −0.396   8.17   −17.40       ATOM   2466   CB   ALA   476   −11.353   18.894   −2.513   0.00   0.00   −0.159   16.15   4.00       ATOM   2467   HB1   ALA   476   −12.161   18.533   −3.149   0.00   0.00   0.053   0.00   0.00       ATOM   2468   HB2   ALA   476   −11.088   18.122   −1.790   0.00   0.00   0.053   0.00   0.00       ATOM   2469   HB3   ALA   476   −11.679   19.789   −1.984   0.00   0.00   0.053   0.00   0.00       ATOM   2470   N   THR   477   −11.844   20.636   −4.341   0.00   0.00   −0.650   9.00   −17.40       ATOM   2471   HN   THR   477   −12.516   20.151   −3.729   0.00   0.00   0.439   0.00   0.00       ATOM   2472   CA   THR   477   −12.281   21.673   −5.226   0.00   0.00   0.158   9.40   4.00       ATOM   2473   HA   THR   477   −11.442   21.965   −5.858   0.00   0.00   0.053   0.00   0.00       ATOM   2474   C   THR   477   −12.744   22.833   −4.406   0.00   0.00   0.396   9.82   4.00       ATOM   2475   O   THR   477   −13.531   22.686   −3.471   0.00   0.00   −0.396   8.17   −17.40       ATOM   2476   CB   THR   477   −13.410   21.268   −6.134   0.00   0.00   0.060   9.40   4.00       ATOM   2477   HB   THR   477   −13.132   20.368   −6.683   0.00   0.00   0.053   0.00   0.00       ATOM   2478   OG1   THR   477   −13.666   22.294   −7.082   0.00   0.00   −0.537   11.04   −17.40       ATOM   2479   HG1   THR   477   −13.027   23.084   −6.915   0.00   0.00   0.424   0.00   0.00       ATOM   2480   CG2   THR   477   −14.669   20.986   −5.297   0.00   0.00   −0.159   16.15   4.00       ATOM   2481   HG21   THR   477   −15.486   20.693   −5.956   0.00   0.00   0.053   0.00   0.00       ATOM   2482   HG22   THR   477   −14.464   20.180   −4.592   0.00   0.00   0.053   0.00   0.00       ATOM   2483   HG23   THR   477   −14.950   21.885   −4.749   0.00   0.00   0.053   0.00   0.00       ATOM   2484   N   VAL   478   −12.216   24.026   −4.729   0.00   0.00   −0.650   9.00   −17.40       ATOM   2485   HN   VAL   478   −11.500   24.071   −5.468   0.00   0.00   0.439   0.00   0.00       ATOM   2486   CA   VAL   478   −12.617   25.236   −4.079   0.00   0.00   0.158   9.40   4.00       ATOM   2487   HA   VAL   478   −13.696   25.287   −4.224   0.00   0.00   0.053   0.00   0.00       ATOM   2488   C   VAL   478   −11.867   26.314   −4.783   0.00   0.00   0.396   9.82   4.00       ATOM   2489   O   VAL   478   −11.321   26.092   −5.862   0.00   0.00   −0.396   8.17   −17.40       ATOM   2490   CB   VAL   478   −12.260   25.315   −2.619   0.00   0.00   −0.053   9.40   4.00       ATOM   2491   HB   VAL   478   −12.525   24.374   −2.137   0.00   0.00   0.053   0.00   0.00       ATOM   2492   CG1   VAL   478   −10.750   25.564   −2.486   0.00   0.00   −0.159   16.15   4.00       ATOM   2493   HG11   VAL   478   −10.482   25.623   −1.431   0.00   0.00   0.053   0.00   0.00       ATOM   2494   HG12   VAL   478   −10.204   24.745   −2.954   0.00   0.00   0.053   0.00   0.00       ATOM   2495   HG13   VAL   478   −10.491   26.501   −2.979   0.00   0.00   0.053   0.00   0.00       ATOM   2496   CG2   VAL   478   −13.127   26.397   −1.956   0.00   0.00   −0.159   16.15   4.00       ATOM   2497   HG21   VAL   478   −12.878   26.464   −0.897   0.00   0.00   0.053   0.00   0.00       ATOM   2498   HG22   VAL   478   −12.939   27.358   −2.435   0.00   0.00   0.053   0.00   0.00       ATOM   2499   HG23   VAL   478   −14.180   26.137   −2.065   0.00   0.00   0.053   0.00   0.00       ATOM   2500   N   TYR   479   −11.830   27.523   −4.201   0.00   0.00   −0.650   9.00   −17.40       ATOM   2501   HN   TYR   479   −12.328   27.699   −3.317   0.00   0.00   0.439   0.00   0.00       ATOM   2502   CA   TYR   479   −11.083   28.557   −4.838   0.00   0.00   0.158   9.40   4.00       ATOM   2503   HA   TYR   479   −11.281   28.458   −5.905   0.00   0.00   0.053   0.00   0.00       ATOM   2504   C   TYR   479   −9.648   28.305   −4.491   0.00   0.00   0.396   9.82   4.00       ATOM   2505   O   TYR   479   −9.160   28.773   −3.463   0.00   0.00   −0.396   8.17   −17.40       ATOM   2506   CB   TYR   479   −11.470   29.956   −4.324   0.00   0.00   −0.106   12.77   4.00       ATOM   2507   HB1   TYR   479   −11.218   30.027   −3.266   0.00   0.00   0.053   0.00   0.00       ATOM   2508   HB2   TYR   479   −12.542   30.100   −4.462   0.00   0.00   0.053   0.00   0.00       ATOM   2509   CG   TYR   479   −10.715   30.981   −5.096   0.00   0.00   0.000   7.26   0.60       ATOM   2510   CD1   TYR   479   −11.145   31.356   −6.347   0.00   0.00   −0.127   10.80   0.60       ATOM   2511   HD1   TYR   479   −12.038   30.896   −6.770   0.00   0.00   0.127   0.00   0.00       ATOM   2512   CD2   TYR   479   −9.590   31.575   −4.571   0.00   0.00   −0.127   10.80   0.60       ATOM   2513   HD2   TYR   479   −9.242   31.291   −3.578   0.00   0.00   0.127   0.00   0.00       ATOM   2514   CE1   TYR   479   −10.462   32.304   −7.070   0.00   0.00   −0.127   10.80   0.60       ATOM   2515   HE1   TYR   479   −10.812   32.591   −8.061   0.00   0.00   0.127   0.00   0.00       ATOM   2516   CE2   TYR   479   −8.902   32.524   −5.290   0.00   0.00   −0.127   10.80   0.60       ATOM   2517   HE2   TYR   479   −8.011   32.987   −4.867   0.00   0.00   0.127   0.00   0.00       ATOM   2518   CZ   TYR   479   −9.337   32.889   −6.541   0.00   0.00   0.027   7.26   0.60       ATOM   2519   OH   TYR   479   −8.634   33.863   −7.281   0.00   0.00   −0.451   10.94   −17.40       ATOM   2520   HH   TYR   479   −7.792   34.149   −6.761   0.00   0.00   0.424   0.00   0.00       ATOM   2521   N   GLY   480   −8.934   27.541   −5.346   0.00   0.00   −0.650   9.00   −17.40       ATOM   2522   HN   GLY   480   −9.388   27.146   −6.182   0.00   0.00   0.439   0.00   0.00       ATOM   2523   CA   GLY   480   −7.546   27.278   −5.094   0.00   0.00   0.105   9.40   4.00       ATOM   2524   HA1   GLY   480   −7.253   27.724   −4.144   0.00   0.00   0.053   0.00   0.00       ATOM   2525   HA2   GLY   480   −6.939   27.705   −5.893   0.00   0.00   0.053   0.00   0.00       ATOM   2526   C   GLY   480   −7.313   25.796   −5.036   0.00   0.00   0.396   9.82   4.00       ATOM   2527   O   GLY   480   −6.307   25.305   −5.546   0.00   0.00   −0.396   8.17   −17.40       ATOM   2528   N   SER   481   −8.235   25.042   −4.409   0.00   0.00   −0.650   9.00   −17.40       ATOM   2529   HN   SER   481   −9.070   25.498   −4.015   0.00   0.00   0.439   0.00   0.00       ATOM   2530   CA   SER   481   −8.088   23.622   −4.273   0.00   0.00   0.158   9.40   4.00       ATOM   2531   HA   SER   481   −7.129   23.411   −3.801   0.00   0.00   0.053   0.00   0.00       ATOM   2532   C   SER   481   −8.140   23.000   −5.628   0.00   0.00   0.396   9.82   4.00       ATOM   2533   O   SER   481   −7.439   22.028   −5.896   0.00   0.00   −0.396   8.17   −17.40       ATOM   2534   CB   SER   481   −9.207   22.981   −3.429   0.00   0.00   0.007   12.77   4.00       ATOM   2535   HB1   SER   481   −9.148   21.893   −3.471   0.00   0.00   0.053   0.00   0.00       ATOM   2536   HB2   SER   481   −10.188   23.282   −3.796   0.00   0.00   0.053   0.00   0.00       ATOM   2537   OG   SER   481   −9.102   23.378   −2.068   0.00   0.00   −0.537   11.04   −17.40       ATOM   2538   HG   SER   481   −8.805   24.363   −2.019   0.00   0.00   0.424   0.00   0.00       ATOM   2539   N   SER   482   −8.971   23.550   −6.529   0.00   0.00   −0.650   9.00   −17.40       ATOM   2540   HN   SER   482   −9.479   24.415   −6.297   0.00   0.00   0.439   0.00   0.00       ATOM   2541   CA   SER   482   −9.153   22.937   −7.812   0.00   0.00   0.158   9.40   4.00       ATOM   2542   HA   SER   482   −9.577   21.943   −7.668   0.00   0.00   0.053   0.00   0.00       ATOM   2543   C   SER   482   −7.828   22.838   −8.488   0.00   0.00   0.396   9.82   4.00       ATOM   2544   O   SER   482   −7.469   21.793   −9.026   0.00   0.00   −0.396   8.17   −17.40       ATOM   2545   CB   SER   482   −10.065   23.751   −8.744   0.00   0.00   0.007   12.77   4.00       ATOM   2546   HB1   SER   482   −10.998   23.995   −8.236   0.00   0.00   0.053   0.00   0.00       ATOM   2547   HB2   SER   482   −10.293   23.176   −9.641   0.00   0.00   0.053   0.00   0.00       ATOM   2548   OG   SER   482   −9.421   24.959   −9.125   0.00   0.00   −0.537   11.04   −17.40       ATOM   2549   HG   SER   482   −8.440   24.939   −8.812   0.00   0.00   0.424   0.00   0.00       ATOM   2550   N   THR   483   −7.047   23.928   −8.449   0.00   0.00   −0.650   9.00   −17.40       ATOM   2551   HN   THR   483   −7.358   24.770   −7.945   0.00   0.00   0.439   0.00   0.00       ATOM   2552   CA   THR   483   −5.781   23.914   −9.111   0.00   0.00   0.158   9.40   4.00       ATOM   2553   HA   THR   483   −5.971   23.731   −10.169   0.00   0.00   0.053   0.00   0.00       ATOM   2554   C   THR   483   −4.974   22.816   −8.500   0.00   0.00   0.396   9.82   4.00       ATOM   2555   O   THR   483   −4.267   22.085   −9.192   0.00   0.00   −0.396   8.17   −17.40       ATOM   2556   CB   THR   483   −5.031   25.199   −8.925   0.00   0.00   0.060   9.40   4.00       ATOM   2557   HB   THR   483   −4.857   25.354   −7.860   0.00   0.00   0.053   0.00   0.00       ATOM   2558   OG1   THR   483   −5.795   26.283   −9.434   0.00   0.00   −0.537   11.04   −17.40       ATOM   2559   HG1   THR   483   −5.239   27.149   −9.385   0.00   0.00   0.424   0.00   0.00       ATOM   2560   CG2   THR   483   −3.691   25.104   −9.670   0.00   0.00   −0.159   16.15   4.00       ATOM   2561   HG21   THR   483   −3.137   26.034   −9.542   0.00   0.00   0.053   0.00   0.00       ATOM   2562   HG22   THR   483   −3.109   24.276   −9.267   0.00   0.00   0.053   0.00   0.00       ATOM   2563   HG23   THR   483   −3.876   24.935   −10.731   0.00   0.00   0.053   0.00   0.00       ATOM   2564   N   LYS   484   −5.079   22.671   −7.171   0.00   0.00   −0.650   9.00   −17.40       ATOM   2565   HN   LYS   484   −5.719   23.285   −6.647   0.00   0.00   0.439   0.00   0.00       ATOM   2566   CA   LYS   484   −4.323   21.685   −6.464   0.00   0.00   0.158   9.40   4.00       ATOM   2567   HA   LYS   484   −3.265   21.851   −6.667   0.00   0.00   0.053   0.00   0.00       ATOM   2568   C   LYS   484   −4.742   20.335   −6.945   0.00   0.00   0.396   9.82   4.00       ATOM   2569   O   LYS   484   −3.915   19.494   −7.288   0.00   0.00   −0.396   8.17   −17.40       ATOM   2570   CB   LYS   484   −4.621   21.725   −4.957   0.00   0.00   −0.106   12.77   4.00       ATOM   2571   HB1   LYS   484   −3.988   21.052   −4.378   0.00   0.00   0.053   0.00   0.00       ATOM   2572   HB2   LYS   484   −5.646   21.443   −4.716   0.00   0.00   0.053   0.00   0.00       ATOM   2573   CG   LYS   484   −4.420   23.110   −4.343   0.00   0.00   −0.106   12.77   4.00       ATOM   2574   HG1   LYS   484   −4.637   23.149   −3.276   0.00   0.00   0.053   0.00   0.00       ATOM   2575   HG2   LYS   484   −5.050   23.880   −4.789   0.00   0.00   0.053   0.00   0.00       ATOM   2576   CD   LYS   484   −2.992   23.636   −4.478   0.00   0.00   −0.106   12.77   4.00       ATOM   2577   HD1   LYS   484   −2.924   24.722   −4.416   0.00   0.00   0.053   0.00   0.00       ATOM   2578   HD2   LYS   484   −2.522   23.371   −5.425   0.00   0.00   0.053   0.00   0.00       ATOM   2579   CE   LYS   484   −2.048   23.110   −3.397   0.00   0.00   0.099   12.77   4.00       ATOM   2580   HE1   LYS   484   −1.019   23.367   −3.649   0.00   0.00   0.053   0.00   0.00       ATOM   2581   HE2   LYS   484   −2.139   22.026   −3.324   0.00   0.00   0.053   0.00   0.00       ATOM   2582   NZ   LYS   484   −2.395   23.716   −2.092   0.00   0.00   −0.045   13.25   −39.20       ATOM   2583   HZ1   LYS   484   −1.757   23.359   −1.367   0.00   0.00   0.280   0.00   0.00       ATOM   2584   HZ2   LYS   484   −2.305   24.740   −2.154   0.00   0.00   0.280   0.00   0.00       ATOM   2585   HZ3   LYS   484   −3.365   23.471   −1.846   0.00   0.00   0.280   0.00   0.00       ATOM   2586   N   ASN   485   −6.063   20.108   −7.015   0.00   0.00   −0.650   9.00   −17.40       ATOM   2587   HN   ASN   485   −6.720   20.869   −6.790   0.00   0.00   0.439   0.00   0.00       ATOM   2588   CA   ASN   485   −6.573   18.829   −7.396   0.00   0.00   0.158   9.40   4.00       ATOM   2589   HA   ASN   485   −6.178   18.096   −6.693   0.00   0.00   0.053   0.00   0.00       ATOM   2590   C   ASN   485   −6.107   18.556   −8.784   0.00   0.00   0.396   9.82   4.00       ATOM   2591   O   ASN   485   −5.709   17.438   −9.109   0.00   0.00   −0.396   8.17   −17.40       ATOM   2592   CB   ASN   485   −8.112   18.787   −7.379   0.00   0.00   −0.106   12.77   4.00       ATOM   2593   HB1   ASN   485   −8.486   19.345   −8.237   0.00   0.00   0.053   0.00   0.00       ATOM   2594   HB2   ASN   485   −8.463   19.240   −6.452   0.00   0.00   0.053   0.00   0.00       ATOM   2595   CG   ASN   485   −8.561   17.335   −7.459   0.00   0.00   0.396   9.82   4.00       ATOM   2596   OD1   ASN   485   −8.471   16.697   −8.507   0.00   0.00   −0.396   8.17   −17.40       ATOM   2597   ND2   ASN   485   −9.057   16.795   −6.315   0.00   0.00   −0.879   13.25   −17.40       ATOM   2598   HD21   ASN   485   −9.115   17.365   −5.459   0.00   0.00   0.439   0.00   0.00       ATOM   2599   HD22   ASN   485   −9.375   15.816   −6.304   0.00   0.00   0.439   0.00   0.00       ATOM   2600   N   ILE   486   −6.116   19.597   −9.635   0.00   0.00   −0.650   9.00   −17.40       ATOM   2601   HN   ILE   486   −6.399   20.528   −9.296   0.00   0.00   0.439   0.00   0.00       ATOM   2602   CA   ILE   486   −5.738   19.429   −11.005   0.00   0.00   0.158   9.40   4.00       ATOM   2603   HA   ILE   486   −6.405   18.695   −11.457   0.00   0.00   0.053   0.00   0.00       ATOM   2604   C   ILE   486   −4.326   18.951   −11.046   0.00   0.00   0.396   9.82   4.00       ATOM   2605   O   ILE   486   −3.371   19.702   −10.857   0.00   0.00   −0.396   8.17   −17.40       ATOM   2606   CB   ILE   486   −5.804   20.702   −11.792   0.00   0.00   −0.053   9.40   4.00       ATOM   2607   HB   ILE   486   −5.204   21.452   −11.277   0.00   0.00   0.053   0.00   0.00       ATOM   2608   CG1   ILE   486   −7.240   21.251   −11.791   0.00   0.00   −0.106   12.77   4.00       ATOM   2609   HG11   ILE   486   −7.699   21.265   −10.802   0.00   0.00   0.053   0.00   0.00       ATOM   2610   HG12   ILE   486   −7.925   20.677   −12.415   0.00   0.00   0.053   0.00   0.00       ATOM   2611   CG2   ILE   486   −5.243   20.427   −13.196   0.00   0.00   −0.159   16.15   4.00       ATOM   2612   HG21   ILE   486   −5.281   21.341   −13.788   0.00   0.00   0.053   0.00   0.00       ATOM   2613   HG22   ILE   486   −4.210   20.090   −13.115   0.00   0.00   0.053   0.00   0.00       ATOM   2614   HG23   ILE   486   −5.840   19.655   −13.682   0.00   0.00   0.053   0.00   0.00       ATOM   2615   CD1   ILE   486   −7.343   22.687   −12.300   0.00   0.00   −0.159   16.15   4.00       ATOM   2616   HD11   ILE   486   −8.384   23.009   −12.272   0.00   0.00   0.053   0.00   0.00       ATOM   2617   HD12   ILE   486   −6.743   23.341   −11.667   0.00   0.00   0.053   0.00   0.00       ATOM   2618   HD13   ILE   486   −6.975   22.737   −13.325   0.00   0.00   0.053   0.00   0.00       ATOM   2619   N   PRO   487   −4.207   17.684   −11.301   0.00   0.00   −0.422   9.00   −17.40       ATOM   2620   CA   PRO   487   −2.931   17.040   −11.373   0.00   0.00   0.158   9.40   4.00       ATOM   2621   HA   PRO   487   −2.466   17.109   −10.389   0.00   0.00   0.053   0.00   0.00       ATOM   2622   CD   PRO   487   −5.205   16.985   −12.087   0.00   0.00   0.105   12.77   4.00       ATOM   2623   HD1   PRO   487   −5.569   17.718   −12.807   0.00   0.00   0.053   0.00   0.00       ATOM   2624   HD2   PRO   487   −5.964   16.669   −11.372   0.00   0.00   0.053   0.00   0.00       ATOM   2625   C   PRO   487   −2.123   17.747   −12.394   0.00   0.00   0.396   9.82   4.00       ATOM   2626   O   PRO   487   −0.898   17.746   −12.276   0.00   0.00   −0.396   8.17   −17.40       ATOM   2627   CB   PRO   487   −3.214   15.623   −11.853   0.00   0.00   −0.106   12.77   4.00       ATOM   2628   HB1   PRO   487   −3.406   14.954   −11.015   0.00   0.00   0.053   0.00   0.00       ATOM   2629   HB2   PRO   487   −2.369   15.220   −12.412   0.00   0.00   0.053   0.00   0.00       ATOM   2630   CG   PRO   487   −4.457   15.810   −12.740   0.00   0.00   −0.106   12.77   4.00       ATOM   2631   HG1   PRO   487   −5.065   14.905   −12.753   0.00   0.00   0.053   0.00   0.00       ATOM   2632   HG2   PRO   487   −4.171   16.038   −13.767   0.00   0.00   0.053   0.00   0.00       ATOM   2633   N   SER   488   −2.776   18.321   −13.418   0.00   0.00   −0.650   9.00   −17.40       ATOM   2634   HN   SER   488   −3.803   18.279   −13.479   0.00   0.00   0.439   0.00   0.00       ATOM   2635   CA   SER   488   −2.012   18.989   −14.418   0.00   0.00   0.158   9.40   4.00       ATOM   2636   HA   SER   488   −1.360   18.220   −14.833   0.00   0.00   0.053   0.00   0.00       ATOM   2637   C   SER   488   −1.285   20.055   −13.693   0.00   0.00   0.396   9.82   4.00       ATOM   2638   O   SER   488   −0.065   20.165   −13.814   0.00   0.00   −0.396   8.17   −17.40       ATOM   2639   CB   SER   488   −2.876   19.662   −15.496   0.00   0.00   0.007   12.77   4.00       ATOM   2640   HB1   SER   488   −3.532   20.405   −15.042   0.00   0.00   0.053   0.00   0.00       ATOM   2641   HB2   SER   488   −3.488   18.918   −16.006   0.00   0.00   0.053   0.00   0.00       ATOM   2642   OG   SER   488   −2.050   20.307   −16.453   0.00   0.00   −0.537   11.04   −17.40       ATOM   2643   HG   SER   488   −1.409   20.954   −15.973   0.00   0.00   0.424   0.00   0.00       ATOM   2644   N   TYR   489   −2.025   20.795   −12.837   0.00   0.00   −0.650   9.00   −17.40       ATOM   2645   HN   TYR   489   −3.028   20.587   −12.731   0.00   0.00   0.439   0.00   0.00       ATOM   2646   CA   TYR   489   −1.448   21.860   −12.074   0.00   0.00   0.158   9.40   4.00       ATOM   2647   HA   TYR   489   −2.291   22.377   −11.615   0.00   0.00   0.053   0.00   0.00       ATOM   2648   C   TYR   489   −0.710   22.699   −13.060   0.00   0.00   0.396   9.82   4.00       ATOM   2649   O   TYR   489   −1.052   22.716   −14.244   0.00   0.00   −0.396   8.17   −17.40       ATOM   2650   CB   TYR   489   −0.420   21.293   −11.086   0.00   0.00   −0.106   12.77   4.00       ATOM   2651   HB1   TYR   489   0.549   21.199   −11.575   0.00   0.00   0.053   0.00   0.00       ATOM   2652   HB2   TYR   489   −0.743   20.311   −10.741   0.00   0.00   0.053   0.00   0.00       ATOM   2653   CG   TYR   489   −0.291   22.199   −9.922   0.00   0.00   0.000   7.26   0.60       ATOM   2654   CD1   TYR   489   −1.257   22.125   −8.949   0.00   0.00   −0.127   10.80   0.60       ATOM   2655   HD1   TYR   489   −2.082   21.422   −9.062   0.00   0.00   0.127   0.00   0.00       ATOM   2656   CD2   TYR   489   0.757   23.078   −9.774   0.00   0.00   −0.127   10.80   0.60       ATOM   2657   HD2   TYR   489   1.533   23.137   −10.537   0.00   0.00   0.127   0.00   0.00       ATOM   2658   CE1   TYR   489   −1.196   22.924   −7.838   0.00   0.00   −0.127   10.80   0.60       ATOM   2659   HE1   TYR   489   −1.970   22.859   −7.073   0.00   0.00   0.127   0.00   0.00       ATOM   2660   CE2   TYR   489   0.822   23.883   −8.660   0.00   0.00   −0.127   10.80   0.60       ATOM   2661   HE2   TYR   489   1.649   24.583   −8.542   0.00   0.00   0.127   0.00   0.00       ATOM   2662   CZ   TYR   489   −0.156   23.806   −7.694   0.00   0.00   0.027   7.26   0.60       ATOM   2663   OH   TYR   489   −0.097   24.626   −6.548   0.00   0.00   −0.451   10.94   −17.40       ATOM   2664   HH   TYR   489   0.482   25.454   −6.747   0.00   0.00   0.424   0.00   0.00       ATOM   2665   N   VAL   490   0.268   23.499   −12.604   0.00   0.00   −0.650   9.00   −17.40       ATOM   2666   HN   VAL   490   0.442   23.668   −11.603   0.00   0.00   0.439   0.00   0.00       ATOM   2667   CA   VAL   490   1.041   24.090   −13.645   0.00   0.00   0.158   9.40   4.00       ATOM   2668   HA   VAL   490   0.411   24.640   −14.344   0.00   0.00   0.053   0.00   0.00       ATOM   2669   C   VAL   490   1.680   22.891   −14.277   0.00   0.00   0.396   9.82   4.00       ATOM   2670   O   VAL   490   2.373   22.113   −13.624   0.00   0.00   −0.396   8.17   −17.40       ATOM   2671   CB   VAL   490   2.057   25.081   −13.165   0.00   0.00   −0.053   9.40   4.00       ATOM   2672   HB   VAL   490   2.698   24.600   −12.426   0.00   0.00   0.053   0.00   0.00       ATOM   2673   CG1   VAL   490   2.898   25.553   −14.364   0.00   0.00   −0.159   16.15   4.00       ATOM   2674   HG11   VAL   490   3.641   26.275   −14.025   0.00   0.00   0.053   0.00   0.00       ATOM   2675   HG12   VAL   490   3.402   24.698   −14.814   0.00   0.00   0.053   0.00   0.00       ATOM   2676   HG13   VAL   490   2.248   26.021   −15.103   0.00   0.00   0.053   0.00   0.00       ATOM   2677   CG2   VAL   490   1.289   26.226   −12.478   0.00   0.00   −0.159   16.15   4.00       ATOM   2678   HG21   VAL   490   1.996   26.971   −12.113   0.00   0.00   0.053   0.00   0.00       ATOM   2679   HG22   VAL   490   0.610   26.690   −13.194   0.00   0.00   0.053   0.00   0.00       ATOM   2680   HG23   VAL   490   0.716   25.829   −11.640   0.00   0.00   0.053   0.00   0.00       ATOM   2681   N   LYS   491   1.408   22.708   −15.580   0.00   0.00   −0.650   9.00   −17.40       ATOM   2682   HN   LYS   491   0.944   23.478   −16.083   0.00   0.00   0.439   0.00   0.00       ATOM   2683   CA   LYS   491   1.715   21.520   −16.324   0.00   0.00   0.158   9.40   4.00       ATOM   2684   HA   LYS   491   1.081   20.712   −15.959   0.00   0.00   0.053   0.00   0.00       ATOM   2685   C   LYS   491   3.139   21.075   −16.200   0.00   0.00   0.396   9.82   4.00       ATOM   2686   O   LYS   491   3.988   21.759   −15.631   0.00   0.00   −0.396   8.17   −17.40       ATOM   2687   CB   LYS   491   1.342   21.656   −17.807   0.00   0.00   −0.106   12.77   4.00       ATOM   2688   HB1   LYS   491   1.766   20.859   −18.418   0.00   0.00   0.053   0.00   0.00       ATOM   2689   HB2   LYS   491   1.692   22.593   −18.241   0.00   0.00   0.053   0.00   0.00       ATOM   2690   CG   LYS   491   −0.170   21.615   −18.036   0.00   0.00   −0.106   12.77   4.00       ATOM   2691   HG1   LYS   491   −0.561   20.718   −17.555   0.00   0.00   0.053   0.00   0.00       ATOM   2692   HG2   LYS   491   −0.349   21.588   −19.111   0.00   0.00   0.053   0.00   0.00       ATOM   2693   CD   LYS   491   −0.945   22.805   −17.476   0.00   0.00   −0.106   12.77   4.00       ATOM   2694   HD1   LYS   491   −0.593   23.754   −17.880   0.00   0.00   0.053   0.00   0.00       ATOM   2695   HD2   LYS   491   −0.861   22.879   −16.392   0.00   0.00   0.053   0.00   0.00       ATOM   2696   CE   LYS   491   −2.440   22.724   −17.793   0.00   0.00   0.099   12.77   4.00       ATOM   2697   HE1   LYS   491   −2.946   23.618   −17.428   0.00   0.00   0.053   0.00   0.00       ATOM   2698   HE2   LYS   491   −2.875   21.848   −17.311   0.00   0.00   0.053   0.00   0.00       ATOM   2699   NZ   LYS   491   −2.640   22.619   −19.256   0.00   0.00   −0.045   13.25   −39.20       ATOM   2700   HZ1   LYS   491   −3.648   22.565   −19.462   0.00   0.00   0.280   0.00   0.00       ATOM   2701   HZ2   LYS   491   −2.239   23.448   −19.718   0.00   0.00   0.280   0.00   0.00       ATOM   2702   HZ3   LYS   491   −2.172   21.771   −19.607   0.00   0.00   0.280   0.00   0.00       ATOM   2703   N   ASN   492   3.399   19.865   −16.755   0.00   0.00   −0.650   9.00   −17.40       ATOM   2704   HN   ASN   492   2.617   19.385   −17.223   0.00   0.00   0.439   0.00   0.00       ATOM   2705   CA   ASN   492   4.671   19.192   −16.748   0.00   0.00   0.158   9.40   4.00       ATOM   2706   HA   ASN   492   5.361   19.867   −16.242   0.00   0.00   0.053   0.00   0.00       ATOM   2707   C   ASN   492   5.026   18.969   −18.196   0.00   0.00   0.396   9.82   4.00       ATOM   2708   O   ASN   492   4.132   18.867   −19.033   0.00   0.00   −0.396   8.17   −17.40       ATOM   2709   CB   ASN   492   4.535   17.774   −16.204   0.00   0.00   −0.106   12.77   4.00       ATOM   2710   HB1   ASN   492   5.500   17.524   −15.764   0.00   0.00   0.053   0.00   0.00       ATOM   2711   HB2   ASN   492   4.289   17.143   −17.058   0.00   0.00   0.053   0.00   0.00       ATOM   2712   CG   ASN   492   3.422   17.821   −15.177   0.00   0.00   0.396   9.82   4.00       ATOM   2713   OD1   ASN   492   3.509   18.436   −14.120   0.00   0.00   −0.396   8.17   −17.40       ATOM   2714   ND2   ASN   492   2.296   17.149   −15.534   0.00   0.00   −0.879   13.25   −17.40       ATOM   2715   HD21   ASN   492   2.260   16.643   −16.431   0.00   0.00   0.439   0.00   0.00       ATOM   2716   HD22   ASN   492   1.478   17.145   −14.908   0.00   0.00   0.439   0.00   0.00       ATOM   2717   N   HIS   493   6.333   18.905   −18.550   0.00   0.00   −0.650   9.00   −17.40       ATOM   2718   HN   HIS   493   7.074   19.059   −17.851   0.00   0.00   0.439   0.00   0.00       ATOM   2719   CA   HIS   493   6.666   18.617   −19.922   0.00   0.00   0.158   9.40   4.00       ATOM   2720   HA   HIS   493   6.337   17.600   −20.137   0.00   0.00   0.053   0.00   0.00       ATOM   2721   C   HIS   493   8.157   18.747   −20.068   0.00   0.00   0.396   9.82   4.00       ATOM   2722   O   HIS   493   8.846   19.118   −19.120   0.00   0.00   −0.396   8.17   −17.40       ATOM   2723   CB   HIS   493   5.983   19.562   −20.948   0.00   0.00   −0.106   12.77   4.00       ATOM   2724   HB1   HIS   493   5.214   20.127   −20.422   0.00   0.00   0.053   0.00   0.00       ATOM   2725   HB2   HIS   493   5.546   18.944   −21.732   0.00   0.00   0.053   0.00   0.00       ATOM   2726   CG   HIS   493   6.882   20.563   −21.624   0.00   0.00   0.241   7.26   0.60       ATOM   2727   ND1   HIS   493   7.414   20.337   −22.876   0.00   0.00   −0.481   9.25   −17.40       ATOM   2728   CD2   HIS   493   7.369   21.771   −21.230   0.00   0.00   −0.177   10.80   0.60       ATOM   2729   HD2   HIS   493   7.143   22.250   −20.278   0.00   0.00   0.127   0.00   0.00       ATOM   2730   CE1   HIS   493   8.187   21.410   −23.175   0.00   0.00   0.064   10.80   0.60       ATOM   2731   HE1   HIS   493   8.740   21.520   −24.108   0.00   0.00   0.127   0.00   0.00       ATOM   2732   NE2   HIS   493   8.192   22.307   −22.206   0.00   0.00   −0.292   9.25   −17.40       ATOM   2733   HE2   HIS   493   8.696   23.205   −22.182   0.00   0.00   0.393   0.00   0.00       ATOM   2734   N   GLY   494   8.696   18.406   −21.262   0.00   0.00   −0.650   9.00   −17.40       ATOM   2735   HN   GLY   494   8.079   18.030   −21.996   0.00   0.00   0.439   0.00   0.00       ATOM   2736   CA   GLY   494   10.095   18.549   −21.543   0.00   0.00   0.105   9.40   4.00       ATOM   2737   HA1   GLY   494   10.539   17.563   −21.407   0.00   0.00   0.053   0.00   0.00       ATOM   2738   HA2   GLY   494   10.479   19.279   −20.830   0.00   0.00   0.053   0.00   0.00       ATOM   2739   C   GLY   494   10.195   19.028   −22.958   0.00   0.00   0.396   9.82   4.00       ATOM   2740   O   GLY   494   9.335   18.724   −23.783   0.00   0.00   −0.396   8.17   −17.40       ATOM   2741   N   ILE   495   11.248   19.808   −23.277   0.00   0.00   −0.650   9.00   −17.40       ATOM   2742   HN   ILE   495   11.943   20.049   −22.557   0.00   0.00   0.439   0.00   0.00       ATOM   2743   CA   ILE   495   11.405   20.304   −24.616   0.00   0.00   0.158   9.40   4.00       ATOM   2744   HA   ILE   495   10.661   19.814   −25.245   0.00   0.00   0.053   0.00   0.00       ATOM   2745   C   ILE   495   12.792   19.973   −25.070   0.00   0.00   0.396   9.82   4.00       ATOM   2746   O   ILE   495   13.749   20.122   −24.315   0.00   0.00   −0.396   8.17   −17.40       ATOM   2747   CB   ILE   495   11.221   21.802   −24.691   0.00   0.00   −0.053   9.40   4.00       ATOM   2748   HB   ILE   495   10.253   22.046   −24.253   0.00   0.00   0.053   0.00   0.00       ATOM   2749   CG1   ILE   495   11.078   22.314   −26.137   0.00   0.00   −0.106   12.77   4.00       ATOM   2750   HG11   ILE   495   10.818   23.372   −26.101   0.00   0.00   0.053   0.00   0.00       ATOM   2751   HG12   ILE   495   10.290   21.741   −26.626   0.00   0.00   0.053   0.00   0.00       ATOM   2752   CG2   ILE   495   12.363   22.463   −23.899   0.00   0.00   −0.159   16.15   4.00       ATOM   2753   HG21   ILE   495   12.253   23.547   −23.938   0.00   0.00   0.053   0.00   0.00       ATOM   2754   HG22   ILE   495   12.326   22.131   −22.861   0.00   0.00   0.053   0.00   0.00       ATOM   2755   HG23   ILE   495   13.320   22.180   −24.336   0.00   0.00   0.053   0.00   0.00       ATOM   2756   CD1   ILE   495   12.342   22.177   −26.980   0.00   0.00   −0.159   16.15   4.00       ATOM   2757   HD11   ILE   495   12.154   22.561   −27.983   0.00   0.00   0.053   0.00   0.00       ATOM   2758   HD12   ILE   495   13.150   22.746   −26.519   0.00   0.00   0.053   0.00   0.00       ATOM   2759   HD13   ILE   495   12.627   21.127   −27.041   0.00   0.00   0.053   0.00   0.00       ATOM   2760   N   LEU   496   12.950   19.498   −26.321   0.00   0.00   −0.650   9.00   −17.40       ATOM   2761   HN   LEU   496   12.139   19.349   −26.938   0.00   0.00   0.439   0.00   0.00       ATOM   2762   CA   LEU   496   14.281   19.206   −26.767   0.00   0.00   0.158   9.40   4.00       ATOM   2763   HA   LEU   496   14.811   18.743   −25.934   0.00   0.00   0.053   0.00   0.00       ATOM   2764   C   LEU   496   14.914   20.499   −27.165   0.00   0.00   0.396   9.82   4.00       ATOM   2765   O   LEU   496   14.878   20.879   −28.334   0.00   0.00   −0.396   8.17   −17.40       ATOM   2766   CB   LEU   496   14.356   18.299   −28.011   0.00   0.00   −0.106   12.77   4.00       ATOM   2767   HB1   LEU   496   15.385   18.307   −28.371   0.00   0.00   0.053   0.00   0.00       ATOM   2768   HB2   LEU   496   13.677   18.702   −28.762   0.00   0.00   0.053   0.00   0.00       ATOM   2769   CG   LEU   496   13.963   16.824   −27.787   0.00   0.00   −0.053   9.40   4.00       ATOM   2770   HG   LEU   496   13.911   16.280   −28.730   0.00   0.00   0.053   0.00   0.00       ATOM   2771   CD1   LEU   496   14.984   16.104   −26.892   0.00   0.00   −0.159   16.15   4.00       ATOM   2772   HD11   LEU   496   14.679   15.067   −26.753   0.00   0.00   0.053   0.00   0.00       ATOM   2773   HD12   LEU   496   15.966   16.133   −27.364   0.00   0.00   0.053   0.00   0.00       ATOM   2774   HD13   LEU   496   15.032   16.601   −25.923   0.00   0.00   0.053   0.00   0.00       ATOM   2775   CD2   LEU   496   12.517   16.687   −27.287   0.00   0.00   −0.159   16.15   4.00       ATOM   2776   HD21   LEU   496   12.280   15.633   −27.142   0.00   0.00   0.053   0.00   0.00       ATOM   2777   HD22   LEU   496   12.407   17.217   −26.341   0.00   0.00   0.053   0.00   0.00       ATOM   2778   HD23   LEU   496   11.836   17.114   −28.023   0.00   0.00   0.053   0.00   0.00       ATOM   2779   N   SER   497   15.507   21.230   −26.199   0.00   0.00   −0.650   9.00   −17.40       ATOM   2780   HN   SER   497   15.494   20.925   −25.215   0.00   0.00   0.439   0.00   0.00       ATOM   2781   CA   SER   497   16.155   22.446   −26.592   0.00   0.00   0.158   9.40   4.00       ATOM   2782   HA   SER   497   16.934   22.208   −27.316   0.00   0.00   0.053   0.00   0.00       ATOM   2783   C   SER   497   16.753   23.083   −25.380   0.00   0.00   0.396   9.82   4.00       ATOM   2784   O   SER   497   16.077   23.275   −24.370   0.00   0.00   −0.396   8.17   −17.40       ATOM   2785   CB   SER   497   15.200   23.475   −27.219   0.00   0.00   0.007   12.77   4.00       ATOM   2786   HB1   SER   497   14.422   23.743   −26.504   0.00   0.00   0.053   0.00   0.00       ATOM   2787   HB2   SER   497   14.734   23.054   −28.110   0.00   0.00   0.053   0.00   0.00       ATOM   2788   OG   SER   497   15.919   24.644   −27.581   0.00   0.00   −0.537   11.04   −17.40       ATOM   2789   HG   SER   497   16.893   24.563   −27.255   0.00   0.00   0.424   0.00   0.00       ATOM   2790   N   GLY   498   18.050   23.438   −25.472   0.00   0.00   −0.650   9.00   −17.40       ATOM   2791   HN   GLY   498   18.567   23.250   −26.343   0.00   0.00   0.439   0.00   0.00       ATOM   2792   CA   GLY   498   18.719   24.073   −24.376   0.00   0.00   0.105   9.40   4.00       ATOM   2793   HA1   GLY   498   18.252   25.047   −24.232   0.00   0.00   0.053   0.00   0.00       ATOM   2794   HA2   GLY   498   19.770   24.169   −24.649   0.00   0.00   0.053   0.00   0.00       ATOM   2795   C   GLY   498   18.542   23.200   −23.183   0.00   0.00   0.396   9.82   4.00       ATOM   2796   O   GLY   498   18.502   21.976   −23.292   0.00   0.00   −0.396   8.17   −17.40       ATOM   2797   N   ARG   499   18.435   23.825   −21.996   0.00   0.00   −0.650   9.00   −17.40       ATOM   2798   HN   ARG   499   18.505   24.851   −21.939   0.00   0.00   0.439   0.00   0.00       ATOM   2799   CA   ARG   499   18.224   23.049   −20.817   0.00   0.00   0.158   9.40   4.00       ATOM   2800   HA   ARG   499   18.703   22.086   −20.995   0.00   0.00   0.053   0.00   0.00       ATOM   2801   C   ARG   499   16.750   22.929   −20.655   0.00   0.00   0.396   9.82   4.00       ATOM   2802   O   ARG   499   15.986   23.629   −21.317   0.00   0.00   −0.396   8.17   −17.40       ATOM   2803   CB   ARG   499   18.860   23.660   −19.565   0.00   0.00   −0.106   12.77   4.00       ATOM   2804   HB1   ARG   499   18.546   23.123   −18.670   0.00   0.00   0.053   0.00   0.00       ATOM   2805   HB2   ARG   499   18.569   24.704   −19.453   0.00   0.00   0.053   0.00   0.00       ATOM   2806   CG   ARG   499   20.386   23.598   −19.646   0.00   0.00   −0.106   12.77   4.00       ATOM   2807   HG1   ARG   499   20.702   24.106   −20.557   0.00   0.00   0.053   0.00   0.00       ATOM   2808   HG2   ARG   499   20.686   22.550   −19.668   0.00   0.00   0.053   0.00   0.00       ATOM   2809   CD   ARG   499   21.098   24.261   −18.472   0.00   0.00   0.374   12.77   4.00       ATOM   2810   HD1   ARG   499   20.882   25.328   −18.532   0.00   0.00   0.053   0.00   0.00       ATOM   2811   HD2   ARG   499   22.162   24.054   −18.589   0.00   0.00   0.053   0.00   0.00       ATOM   2812   NE   ARG   499   20.547   23.652   −17.233   0.00   0.00   −0.819   9.00   −24.67       ATOM   2813   HE   ARG   499   19.595   23.259   −17.229   0.00   0.00   0.407   0.00   0.00       ATOM   2814   CZ   ARG   499   21.307   23.616   −16.102   0.00   0.00   0.796   6.95   4.00       ATOM   2815   NH1   ARG   499   22.583   24.100   −16.120   0.00   0.00   −0.746   9.00   −24.67       ATOM   2816   HH11   ARG   499   23.156   24.072   −15.265   0.00   0.00   0.407   0.00   0.00       ATOM   2817   HH12   ARG   499   22.973   24.493   −16.989   0.00   0.00   0.407   0.00   0.00       ATOM   2818   NH2   ARG   499   20.790   23.087   −14.954   0.00   0.00   −0.746   9.00   −24.67       ATOM   2819   HH21   ARG   499   21.361   23.058   −14.097   0.00   0.00   0.407   0.00   0.00       ATOM   2820   HH22   ARG   499   19.829   22.717   −14.945   0.00   0.00   0.407   0.00   0.00       ATOM   2821   N   ASP   500   16.301   22.034   −19.761   0.00   0.00   −0.650   9.00   −17.40       ATOM   2822   HN   ASP   500   16.942   21.556   −19.112   0.00   0.00   0.439   0.00   0.00       ATOM   2823   CA   ASP   500   14.898   21.774   −19.749   0.00   0.00   0.158   9.40   4.00       ATOM   2824   HA   ASP   500   14.399   22.203   −20.618   0.00   0.00   0.053   0.00   0.00       ATOM   2825   C   ASP   500   14.243   22.342   −18.548   0.00   0.00   0.396   9.82   4.00       ATOM   2826   O   ASP   500   14.844   22.532   −17.496   0.00   0.00   −0.396   8.17   −17.40       ATOM   2827   CB   ASP   500   14.566   20.276   −19.673   0.00   0.00   −0.336   12.77   4.00       ATOM   2828   HB1   ASP   500   13.486   20.176   −19.564   0.00   0.00   0.053   0.00   0.00       ATOM   2829   HB2   ASP   500   15.085   19.860   −18.809   0.00   0.00   0.053   0.00   0.00       ATOM   2830   CG   ASP   500   15.043   19.627   −20.954   0.00   0.00   0.297   9.82   4.00       ATOM   2831   OD1   ASP   500   14.814   20.241   −22.027   0.00   0.00   −0.534   8.17   −18.95       ATOM   2832   OD2   ASP   500   15.634   18.516   −20.887   0.00   0.00   −0.534   8.17   −18.95       ATOM   2833   N   LEU   501   12.960   22.672   −18.730   0.00   0.00   −0.650   9.00   −17.40       ATOM   2834   HN   LEU   501   12.592   22.750   −19.689   0.00   0.00   0.439   0.00   0.00       ATOM   2835   CA   LEU   501   12.092   22.917   −17.633   0.00   0.00   0.158   9.40   4.00       ATOM   2836   HA   LEU   501   12.630   23.072   −16.698   0.00   0.00   0.053   0.00   0.00       ATOM   2837   C   LEU   501   11.346   21.626   −17.708   0.00   0.00   0.396   9.82   4.00       ATOM   2838   O   LEU   501   10.991   21.207   −18.808   0.00   0.00   −0.396   8.17   −17.40       ATOM   2839   CB   LEU   501   11.121   24.092   −17.876   0.00   0.00   −0.106   12.77   4.00       ATOM   2840   HB1   LEU   501   10.396   24.231   −17.074   0.00   0.00   0.053   0.00   0.00       ATOM   2841   HB2   LEU   501   10.525   23.984   −18.782   0.00   0.00   0.053   0.00   0.00       ATOM   2842   CG   LEU   501   11.830   25.460   −18.021   0.00   0.00   −0.053   9.40   4.00       ATOM   2843   HG   LEU   501   12.447   25.683   −17.151   0.00   0.00   0.053   0.00   0.00       ATOM   2844   CD1   LEU   501   12.746   25.490   −19.256   0.00   0.00   −0.159   16.15   4.00       ATOM   2845   HD11   LEU   501   13.228   26.465   −19.328   0.00   0.00   0.053   0.00   0.00       ATOM   2846   HD12   LEU   501   13.507   24.715   −19.164   0.00   0.00   0.053   0.00   0.00       ATOM   2847   HD13   LEU   501   12.153   25.312   −20.153   0.00   0.00   0.053   0.00   0.00       ATOM   2848   CD2   LEU   501   10.830   26.630   −18.004   0.00   0.00   −0.159   16.15   4.00       ATOM   2849   HD21   LEU   501   11.370   27.571   −18.108   0.00   0.00   0.053   0.00   0.00       ATOM   2850   HD22   LEU   501   10.128   26.521   −18.831   0.00   0.00   0.053   0.00   0.00       ATOM   2851   HD23   LEU   501   10.283   26.628   −17.061   0.00   0.00   0.053   0.00   0.00       ATOM   2852   N   GLN   502   11.078   20.914   −16.599   0.00   0.00   −0.650   9.00   −17.40       ATOM   2853   HN   GLN   502   11.257   21.252   −15.643   0.00   0.00   0.439   0.00   0.00       ATOM   2854   CA   GLN   502   10.512   19.626   −16.901   0.00   0.00   0.158   9.40   4.00       ATOM   2855   HA   GLN   502   10.071   19.567   −17.896   0.00   0.00   0.053   0.00   0.00       ATOM   2856   C   GLN   502   9.417   19.220   −15.964   0.00   0.00   0.396   9.82   4.00       ATOM   2857   O   GLN   502   8.727   20.060   −15.400   0.00   0.00   −0.396   8.17   −17.40       ATOM   2858   CB   GLN   502   11.573   18.516   −17.007   0.00   0.00   −0.106   12.77   4.00       ATOM   2859   HB1   GLN   502   12.268   18.791   −17.801   0.00   0.00   0.053   0.00   0.00       ATOM   2860   HB2   GLN   502   11.060   17.583   −17.242   0.00   0.00   0.053   0.00   0.00       ATOM   2861   CG   GLN   502   12.403   18.268   −15.749   0.00   0.00   −0.106   12.77   4.00       ATOM   2862   HG1   GLN   502   11.705   17.897   −14.998   0.00   0.00   0.053   0.00   0.00       ATOM   2863   HG2   GLN   502   12.837   19.232   −15.482   0.00   0.00   0.053   0.00   0.00       ATOM   2864   CD   GLN   502   13.453   17.236   −16.138   0.00   0.00   0.396   9.82   4.00       ATOM   2865   OE1   GLN   502   13.602   16.914   −17.316   0.00   0.00   −0.396   8.17   −17.40       ATOM   2866   NE2   GLN   502   14.198   16.703   −15.133   0.00   0.00   −0.879   13.25   −17.40       ATOM   2867   HE21   GLN   502   14.039   17.002   −14.160   0.00   0.00   0.439   0.00   0.00       ATOM   2868   HE22   GLN   502   14.921   16.000   −15.345   0.00   0.00   0.439   0.00   0.00       ATOM   2869   N   PHE   503   9.219   17.895   −15.798   0.00   0.00   −0.650   9.00   −17.40       ATOM   2870   HN   PHE   503   9.899   17.244   −16.216   0.00   0.00   0.439   0.00   0.00       ATOM   2871   CA   PHE   503   8.108   17.344   −15.068   0.00   0.00   0.158   9.40   4.00       ATOM   2872   HA   PHE   503   7.223   17.392   −15.703   0.00   0.00   0.053   0.00   0.00       ATOM   2873   C   PHE   503   7.794   18.060   −13.800   0.00   0.00   0.396   9.82   4.00       ATOM   2874   O   PHE   503   8.639   18.232   −12.923   0.00   0.00   −0.396   8.17   −17.40       ATOM   2875   CB   PHE   503   8.176   15.820   −14.913   0.00   0.00   −0.106   12.77   4.00       ATOM   2876   HB1   PHE   503   7.549   15.446   −14.103   0.00   0.00   0.053   0.00   0.00       ATOM   2877   HB2   PHE   503   9.182   15.459   −14.700   0.00   0.00   0.053   0.00   0.00       ATOM   2878   CG   PHE   503   7.683   15.515   −16.268   0.00   0.00   0.000   7.26   0.60       ATOM   2879   CD1   PHE   503   6.327   15.447   −16.464   0.00   0.00   −0.127   10.80   0.60       ATOM   2880   HD1   PHE   503   5.649   15.586   −15.622   0.00   0.00   0.127   0.00   0.00       ATOM   2881   CD2   PHE   503   8.553   15.371   −17.320   0.00   0.00   −0.127   10.80   0.60       ATOM   2882   HD2   PHE   503   9.628   15.449   −17.160   0.00   0.00   0.127   0.00   0.00       ATOM   2883   CE1   PHE   503   5.822   15.206   −17.710   0.00   0.00   −0.127   10.80   0.60       ATOM   2884   HE1   PHE   503   4.747   15.138   −17.874   0.00   0.00   0.127   0.00   0.00       ATOM   2885   CE2   PHE   503   8.057   15.128   −18.572   0.00   0.00   −0.127   10.80   0.60       ATOM   2886   HE2   PHE   503   8.731   14.997   −19.418   0.00   0.00   0.127   0.00   0.00       ATOM   2887   CZ   PHE   503   6.701   15.052   −18.745   0.00   0.00   −0.127   10.80   0.60       ATOM   2888   HZ   PHE   503   6.308   14.862   −19.744   0.00   0.00   0.127   0.00   0.00       ATOM   2889   N   LEU   504   6.523   18.529   −13.733   0.00   0.00   −0.650   9.00   −17.40       ATOM   2890   HN   LEU   504   5.882   18.298   −14.505   0.00   0.00   0.439   0.00   0.00       ATOM   2891   CA   LEU   504   6.018   19.325   −12.655   0.00   0.00   0.158   9.40   4.00       ATOM   2892   HA   LEU   504   6.901   19.729   −12.159   0.00   0.00   0.053   0.00   0.00       ATOM   2893   C   LEU   504   5.240   18.380   −11.800   0.00   0.00   0.396   9.82   4.00       ATOM   2894   O   LEU   504   4.881   17.289   −12.234   0.00   0.00   −0.396   8.17   −17.40       ATOM   2895   CB   LEU   504   5.083   20.450   −13.180   0.00   0.00   −0.106   12.77   4.00       ATOM   2896   HB1   LEU   504   4.104   19.995   −13.333   0.00   0.00   0.053   0.00   0.00       ATOM   2897   HB2   LEU   504   5.520   20.809   −14.112   0.00   0.00   0.053   0.00   0.00       ATOM   2898   CG   LEU   504   4.813   21.724   −12.339   0.00   0.00   −0.053   9.40   4.00       ATOM   2899   HG   LEU   504   4.061   22.323   −12.854   0.00   0.00   0.053   0.00   0.00       ATOM   2900   CD1   LEU   504   4.297   21.439   −10.927   0.00   0.00   −0.159   16.15   4.00       ATOM   2901   HD11   LEU   504   4.133   22.380   −10.403   0.00   0.00   0.053   0.00   0.00       ATOM   2902   HD12   LEU   504   3.358   20.888   −10.987   0.00   0.00   0.053   0.00   0.00       ATOM   2903   HD13   LEU   504   5.032   20.845   −10.384   0.00   0.00   0.053   0.00   0.00       ATOM   2904   CD2   LEU   504   5.981   22.719   −12.404   0.00   0.00   −0.159   16.15   4.00       ATOM   2905   HD21   LEU   504   5.746   23.595   −11.800   0.00   0.00   0.053   0.00   0.00       ATOM   2906   HD22   LEU   504   6.884   22.245   −12.020   0.00   0.00   0.053   0.00   0.00       ATOM   2907   HD23   LEU   504   6.142   23.024   −13.438   0.00   0.00   0.053   0.00   0.00       ATOM   2908   N   LEU   505   5.060   18.764   −10.527   0.00   0.00   −0.650   9.00   −17.40       ATOM   2909   HN   LEU   505   5.520   19.643   −10.249   0.00   0.00   0.439   0.00   0.00       ATOM   2910   CA   LEU   505   4.307   18.100   −9.511   0.00   0.00   0.158   9.40   4.00       ATOM   2911   HA   LEU   505   3.437   18.722   −9.298   0.00   0.00   0.053   0.00   0.00       ATOM   2912   C   LEU   505   5.195   17.969   −8.323   0.00   0.00   0.396   9.82   4.00       ATOM   2913   O   LEU   505   6.232   18.626   −8.248   0.00   0.00   −0.396   8.17   −17.40       ATOM   2914   CB   LEU   505   3.578   16.788   −9.872   0.00   0.00   −0.106   12.77   4.00       ATOM   2915   HB1   LEU   505   3.403   16.162   −8.997   0.00   0.00   0.053   0.00   0.00       ATOM   2916   HB2   LEU   505   4.146   16.185   −10.580   0.00   0.00   0.053   0.00   0.00       ATOM   2917   CG   LEU   505   2.192   17.049   −10.519   0.00   0.00   −0.053   9.40   4.00       ATOM   2918   HG   LEU   505   1.589   16.144   −10.447   0.00   0.00   0.053   0.00   0.00       ATOM   2919   CD1   LEU   505   1.500   18.196   −9.776   0.00   0.00   −0.159   16.15   4.00       ATOM   2920   HD11   LEU   505   0.525   18.385   −10.225   0.00   0.00   0.053   0.00   0.00       ATOM   2921   HD12   LEU   505   1.370   17.925   −8.728   0.00   0.00   0.053   0.00   0.00       ATOM   2922   HD13   LEU   505   2.112   19.096   −9.845   0.00   0.00   0.053   0.00   0.00       ATOM   2923   CD2   LEU   505   2.173   17.224   −12.045   0.00   0.00   −0.159   16.15   4.00       ATOM   2924   HD21   LEU   505   1.150   17.400   −12.378   0.00   0.00   0.053   0.00   0.00       ATOM   2925   HD22   LEU   505   2.796   18.074   −12.322   0.00   0.00   0.053   0.00   0.00       ATOM   2926   HD23   LEU   505   2.559   16.322   −12.520   0.00   0.00   0.053   0.00   0.00       ATOM   2927   N   ARG   506   4.823   17.117   −7.358   0.00   0.00   −0.650   9.00   −17.40       ATOM   2928   HN   ARG   506   4.004   16.503   −7.476   0.00   0.00   0.439   0.00   0.00       ATOM   2929   CA   ARG   506   5.600   17.089   −6.160   0.00   0.00   0.158   9.40   4.00       ATOM   2930   HA   ARG   506   6.242   17.969   −6.196   0.00   0.00   0.053   0.00   0.00       ATOM   2931   C   ARG   506   6.370   15.817   −6.198   0.00   0.00   0.396   9.82   4.00       ATOM   2932   O   ARG   506   5.911   14.817   −6.747   0.00   0.00   −0.396   8.17   −17.40       ATOM   2933   CB   ARG   506   4.692   17.125   −4.917   0.00   0.00   −0.106   12.77   4.00       ATOM   2934   HB1   ARG   506   4.482   16.096   −4.623   0.00   0.00   0.053   0.00   0.00       ATOM   2935   HB2   ARG   506   3.774   17.648   −5.186   0.00   0.00   0.053   0.00   0.00       ATOM   2936   CG   ARG   506   5.275   17.834   −3.696   0.00   0.00   −0.106   12.77   4.00       ATOM   2937   HG1   ARG   506   5.954   18.628   −4.005   0.00   0.00   0.053   0.00   0.00       ATOM   2938   HG2   ARG   506   5.827   17.130   −3.074   0.00   0.00   0.053   0.00   0.00       ATOM   2939   CD   ARG   506   4.157   18.453   −2.852   0.00   0.00   0.374   12.77   4.00       ATOM   2940   HD1   ARG   506   4.656   19.064   −2.099   0.00   0.00   0.053   0.00   0.00       ATOM   2941   HD2   ARG   506   3.610   17.614   −2.421   0.00   0.00   0.053   0.00   0.00       ATOM   2942   NE   ARG   506   3.330   19.260   −3.799   0.00   0.00   −0.819   9.00   −24.67       ATOM   2943   HE   ARG   506   2.608   18.793   −4.365   0.00   0.00   0.407   0.00   0.00       ATOM   2944   CZ   ARG   506   3.516   20.606   −3.926   0.00   0.00   0.796   6.95   4.00       ATOM   2945   NH1   ARG   506   4.338   21.271   −3.064   0.00   0.00   −0.746   9.00   −24.67       ATOM   2946   HH11   ARG   506   4.475   22.287   −3.164   0.00   0.00   0.407   0.00   0.00       ATOM   2947   HH12   ARG   506   4.821   20.757   −2.313   0.00   0.00   0.407   0.00   0.00       ATOM   2948   NH2   ARG   506   2.879   21.292   −4.921   0.00   0.00   −0.746   9.00   −24.67       ATOM   2949   HH21   ARG   506   3.019   22.308   −5.017   0.00   0.00   0.407   0.00   0.00       ATOM   2950   HH22   ARG   506   2.259   20.793   −5.575   0.00   0.00   0.407   0.00   0.00       ATOM   2951   N   GLU   507   7.593   15.825   −5.649   0.00   0.00   −0.650   9.00   −17.40       ATOM   2952   HN   GLU   507   7.966   16.663   −5.180   0.00   0.00   0.439   0.00   0.00       ATOM   2953   CA   GLU   507   8.355   14.623   −5.742   0.00   0.00   0.158   9.40   4.00       ATOM   2954   HA   GLU   507   7.812   13.946   −6.401   0.00   0.00   0.053   0.00   0.00       ATOM   2955   C   GLU   507   8.476   14.064   −4.357   0.00   0.00   0.396   9.82   4.00       ATOM   2956   O   GLU   507   8.864   14.772   −3.429   0.00   0.00   −0.396   8.17   −17.40       ATOM   2957   CB   GLU   507   9.705   14.898   −6.417   0.00   0.00   −0.106   12.77   4.00       ATOM   2958   HB1   GLU   507   10.271   13.967   −6.444   0.00   0.00   0.053   0.00   0.00       ATOM   2959   HB2   GLU   507   10.234   15.651   −5.832   0.00   0.00   0.053   0.00   0.00       ATOM   2960   CG   GLU   507   9.438   15.410   −7.842   0.00   0.00   −0.336   12.77   4.00       ATOM   2961   HG1   GLU   507   8.765   16.268   −7.835   0.00   0.00   0.053   0.00   0.00       ATOM   2962   HG2   GLU   507   8.981   14.638   −8.461   0.00   0.00   0.053   0.00   0.00       ATOM   2963   CD   GLU   507   10.725   15.842   −8.523   0.00   0.00   0.297   9.82   4.00       ATOM   2964   OE1   GLU   507   11.744   16.043   −7.809   0.00   0.00   −0.534   8.17   −18.95       ATOM   2965   OE2   GLU   507   10.708   15.964   −9.777   0.00   0.00   −0.534   8.17   −18.95       ATOM   2966   N   THR   508   8.111   12.772   −4.177   0.00   0.00   −0.650   9.00   −17.40       ATOM   2967   HN   THR   508   7.836   12.194   −4.984   0.00   0.00   0.439   0.00   0.00       ATOM   2968   CA   THR   508   8.109   12.212   −2.853   0.00   0.00   0.158   9.40   4.00       ATOM   2969   HA   THR   508   8.456   12.935   −2.115   0.00   0.00   0.053   0.00   0.00       ATOM   2970   C   THR   508   8.998   11.023   −2.766   0.00   0.00   0.396   9.82   4.00       ATOM   2971   O   THR   508   9.220   10.289   −3.729   0.00   0.00   −0.396   8.17   −17.40       ATOM   2972   CB   THR   508   6.776   11.733   −2.357   0.00   0.00   0.060   9.40   4.00       ATOM   2973   HB   THR   508   6.051   12.533   −2.507   0.00   0.00   0.053   0.00   0.00       ATOM   2974   OG1   THR   508   6.865   11.385   −0.982   0.00   0.00   −0.537   11.04   −17.40       ATOM   2975   HG1   THR   508   6.649   12.210   −0.404   0.00   0.00   0.424   0.00   0.00       ATOM   2976   CG2   THR   508   6.388   10.489   −3.162   0.00   0.00   −0.159   16.15   4.00       ATOM   2977   HG21   THR   508   5.421   10.121   −2.820   0.00   0.00   0.053   0.00   0.00       ATOM   2978   HG22   THR   508   6.325   10.745   −4.220   0.00   0.00   0.053   0.00   0.00       ATOM   2979   HG23   THR   508   7.142   9.714   −3.020   0.00   0.00   0.053   0.00   0.00       ATOM   2980   N   LYS   509   9.520   10.837   −1.545   0.00   0.00   −0.650   9.00   −17.40       ATOM   2981   HN   LYS   509   9.235   11.506   −0.815   0.00   0.00   0.439   0.00   0.00       ATOM   2982   CA   LYS   509   10.429   9.810   −1.150   0.00   0.00   0.158   9.40   4.00       ATOM   2983   HA   LYS   509   11.242   9.721   −1.870   0.00   0.00   0.053   0.00   0.00       ATOM   2984   C   LYS   509   9.723   8.483   −1.065   0.00   0.00   0.396   9.82   4.00       ATOM   2985   O   LYS   509   10.332   7.443   −1.306   0.00   0.00   −0.396   8.17   −17.40       ATOM   2986   CB   LYS   509   11.028   10.126   0.230   0.00   0.00   −0.106   12.77   4.00       ATOM   2987   HB1   LYS   509   11.697   9.337   0.573   0.00   0.00   0.053   0.00   0.00       ATOM   2988   HB2   LYS   509   10.256   10.242   0.991   0.00   0.00   0.053   0.00   0.00       ATOM   2989   CG   LYS   509   11.840   11.425   0.216   0.00   0.00   −0.106   12.77   4.00       ATOM   2990   HG1   LYS   509   11.293   12.162   −0.372   0.00   0.00   0.053   0.00   0.00       ATOM   2991   HG2   LYS   509   12.810   11.215   −0.235   0.00   0.00   0.053   0.00   0.00       ATOM   2992   CD   LYS   509   12.095   12.034   1.596   0.00   0.00   −0.106   12.77   4.00       ATOM   2993   HD1   LYS   509   12.619   11.356   2.270   0.00   0.00   0.053   0.00   0.00       ATOM   2994   HD2   LYS   509   11.178   12.315   2.113   0.00   0.00   0.053   0.00   0.00       ATOM   2995   CE   LYS   509   12.947   13.305   1.540   0.00   0.00   0.099   12.77   4.00       ATOM   2996   HE1   LYS   509   12.614   13.946   0.724   0.00   0.00   0.053   0.00   0.00       ATOM   2997   HE2   LYS   509   13.994   13.050   1.379   0.00   0.00   0.053   0.00   0.00       ATOM   2998   NZ   LYS   509   12.831   14.055   2.810   0.00   0.00   −0.045   13.25   −39.20       ATOM   2999   HZ1   LYS   509   13.408   14.907   2.760   0.00   0.00   0.280   0.00   0.00       ATOM   3000   HZ2   LYS   509   11.847   14.316   2.967   0.00   0.00   0.280   0.00   0.00       ATOM   3001   HZ3   LYS   509   13.157   13.465   3.589   0.00   0.00   0.280   0.00   0.00       ATOM   3002   N   LEU   510   8.419   8.477   −0.715   0.00   0.00   −0.650   9.00   −17.40       ATOM   3003   HN   LEU   510   7.911   9.368   −0.624   0.00   0.00   0.439   0.00   0.00       ATOM   3004   CA   LEU   510   7.732   7.235   −0.467   0.00   0.00   0.158   9.40   4.00       ATOM   3005   HA   LEU   510   8.409   6.507   −0.020   0.00   0.00   0.053   0.00   0.00       ATOM   3006   C   LEU   510   7.197   6.660   −1.756   0.00   0.00   0.396   9.82   4.00       ATOM   3007   O   LEU   510   6.411   7.297   −2.454   0.00   0.00   −0.396   8.17   −17.40       ATOM   3008   CB   LEU   510   6.552   7.418   0.512   0.00   0.00   −0.106   12.77   4.00       ATOM   3009   HB1   LEU   510   5.753   7.935   −0.019   0.00   0.00   0.053   0.00   0.00       ATOM   3010   HB2   LEU   510   6.906   8.009   1.357   0.00   0.00   0.053   0.00   0.00       ATOM   3011   CG   LEU   510   5.945   6.120   1.090   0.00   0.00   −0.053   9.40   4.00       ATOM   3012   HG   LEU   510   5.157   6.315   1.818   0.00   0.00   0.053   0.00   0.00       ATOM   3013   CD1   LEU   510   5.318   5.230   0.006   0.00   0.00   −0.159   16.15   4.00       ATOM   3014   HD11   LEU   510   4.906   4.332   0.466   0.00   0.00   0.053   0.00   0.00       ATOM   3015   HD12   LEU   510   4.521   5.777   −0.498   0.00   0.00   0.053   0.00   0.00       ATOM   3016   HD13   LEU   510   6.081   4.949   −0.720   0.00   0.00   0.053   0.00   0.00       ATOM   3017   CD2   LEU   510   6.961   5.380   1.976   0.00   0.00   −0.159   16.15   4.00       ATOM   3018   HD21   LEU   510   6.507   4.471   2.369   0.00   0.00   0.053   0.00   0.00       ATOM   3019   HD22   LEU   510   7.839   5.120   1.384   0.00   0.00   0.053   0.00   0.00       ATOM   3020   HD23   LEU   510   7.259   6.024   2.804   0.00   0.00   0.053   0.00   0.00       ATOM   3021   N   PHE   511   7.606   5.409   −2.075   0.00   0.00   −0.650   9.00   −17.40       ATOM   3022   HN   PHE   511   8.247   4.942   −1.418   0.00   0.00   0.439   0.00   0.00       ATOM   3023   CA   PHE   511   7.222   4.671   −3.257   0.00   0.00   0.158   9.40   4.00       ATOM   3024   HA   PHE   511   7.271   5.337   −4.118   0.00   0.00   0.053   0.00   0.00       ATOM   3025   C   PHE   511   5.831   4.166   −3.077   0.00   0.00   0.396   9.82   4.00       ATOM   3026   O   PHE   511   5.579   3.223   −2.329   0.00   0.00   −0.396   8.17   17.40       ATOM   3027   CB   PHE   511   8.145   3.462   −3.509   0.00   0.00   −0.106   12.77   4.00       ATOM   3028   HB1   PHE   511   8.284   2.889   −2.592   0.00   0.00   0.053   0.00   0.00       ATOM   3029   HB2   PHE   511   9.123   3.793   −3.858   0.00   0.00   0.053   0.00   0.00       ATOM   3030   CG   PHE   511   7.557   2.560   −4.543   0.00   0.00   0.000   7.26   0.60       ATOM   3031   CD1   PHE   511   7.651   2.846   −5.886   0.00   0.00   −0.127   10.80   0.60       ATOM   3032   HD1   PHE   511   8.159   3.754   −6.211   0.00   0.00   0.127   0.00   0.00       ATOM   3033   CD2   PHE   511   6.924   1.399   −4.157   0.00   0.00   −0.127   10.80   0.60       ATOM   3034   HD2   PHE   511   6.853   1.153   −3.097   0.00   0.00   0.127   0.00   0.00       ATOM   3035   CE1   PHE   511   7.109   1.996   −6.822   0.00   0.00   −0.127   10.80   0.60       ATOM   3036   HE1   PHE   511   7.185   2.237   −7.882   0.00   0.00   0.127   0.00   0.00       ATOM   3037   CE2   PHE   511   6.381   0.546   −5.088   0.00   0.00   −0.127   10.80   0.60       ATOM   3038   HE2   PHE   511   5.879   −0.366   −4.765   0.00   0.00   0.127   0.00   0.00       ATOM   3039   CZ   PHE   511   6.472   0.844   −6.426   0.00   0.00   −0.127   10.80   0.60       ATOM   3040   HZ   PHE   511   6.042   0.172   −7.168   0.00   0.00   0.127   0.00   0.00       ATOM   3041   N   VAL   512   4.875   4.831   −3.743   0.00   0.00   −0.650   9.00   −17.40       ATOM   3042   HN   VAL   512   5.139   5.606   −4.368   0.00   0.00   0.439   0.00   0.00       ATOM   3043   CA   VAL   512   3.496   4.483   −3.601   0.00   0.00   0.158   9.40   4.00       ATOM   3044   HA   VAL   512   3.327   4.209   −2.560   0.00   0.00   0.053   0.00   0.00       ATOM   3045   C   VAL   512   3.006   3.329   −4.445   0.00   0.00   0.396   9.82   4.00       ATOM   3046   O   VAL   512   2.026   2.691   −4.067   0.00   0.00   −0.396   8.17   −17.40       ATOM   3047   CB   VAL   512   2.607   5.684   −3.513   0.00   0.00   −0.053   9.40   4.00       ATOM   3048   HB   VAL   512   2.694   6.123   −2.519   0.00   0.00   0.053   0.00   0.00       ATOM   3049   CG1   VAL   512   3.035   6.706   −4.568   0.00   0.00   −0.159   16.15   4.00       ATOM   3050   HG11   VAL   512   2.390   7.583   −4.508   0.00   0.00   0.053   0.00   0.00       ATOM   3051   HG12   VAL   512   4.068   7.003   −4.389   0.00   0.00   0.053   0.00   0.00       ATOM   3052   HG13   VAL   512   2.952   6.262   −5.560   0.00   0.00   0.053   0.00   0.00       ATOM   3053   CG2   VAL   512   1.145   5.221   −3.468   0.00   0.00   −0.159   16.15   4.00       ATOM   3054   HG21   VAL   512   0.490   6.090   −3.404   0.00   0.00   0.053   0.00   0.00       ATOM   3055   HG22   VAL   512   0.914   4.658   −4.372   0.00   0.00   0.053   0.00   0.00       ATOM   3056   HG23   VAL   512   0.991   4.586   −2.596   0.00   0.00   0.053   0.00   0.00       ATOM   3057   N   GLY   513   3.626   3.008   −5.602   0.00   0.00   −0.650   9.00   −17.40       ATOM   3058   HN   GLY   513   4.414   3.575   −5.946   0.00   0.00   0.439   0.00   0.00       ATOM   3059   CA   GLY   513   3.169   1.859   −6.352   0.00   0.00   0.105   9.40   4.00       ATOM   3060   HA1   GLY   513   3.005   1.025   −5.670   0.00   0.00   0.053   0.00   0.00       ATOM   3061   HA2   GLY   513   3.924   1.585   −7.089   0.00   0.00   0.053   0.00   0.00       ATOM   3062   C   GLY   513   1.889   2.198   −7.047   0.00   0.00   0.396   9.82   4.00       ATOM   3063   O   GLY   513   1.857   3.143   −7.824   0.00   0.00   −0.396   8.17   −17.40       ATOM   3064   N   LEU   514   0.834   1.373   −6.852   0.00   0.00   −0.650   9.00   −17.40       ATOM   3065   HN   LEU   514   1.001   0.516   −6.305   0.00   0.00   0.439   0.00   0.00       ATOM   3066   CA   LEU   514   −0.507   1.591   −7.345   0.00   0.00   0.158   9.40   4.00       ATOM   3067   HA   LEU   514   −1.087   0.672   −7.429   0.00   0.00   0.053   0.00   0.00       ATOM   3068   C   LEU   514   −0.539   2.213   −8.708   0.00   0.00   0.396   9.82   4.00       ATOM   3069   O   LEU   514   −1.078   3.304   −8.886   0.00   0.00   −0.396   8.17   −17.40       ATOM   3070   CB   LEU   514   −1.371   2.452   −6.408   0.00   0.00   −0.106   12.77   4.00       ATOM   3071   HB1   LEU   514   −2.333   2.726   −6.840   0.00   0.00   0.053   0.00   0.00       ATOM   3072   HB2   LEU   514   −0.899   3.395   −6.131   0.00   0.00   0.053   0.00   0.00       ATOM   3073   CG   LEU   514   −1.704   1.756   −5.077   0.00   0.00   −0.053   9.40   4.00       ATOM   3074   HG   LEU   514   −2.184   0.790   −5.233   0.00   0.00   0.053   0.00   0.00       ATOM   3075   CD1   LEU   514   −0.446   1.500   −4.235   0.00   0.00   −0.159   16.15   4.00       ATOM   3076   HD11   LEU   514   −0.726   1.007   −3.304   0.00   0.00   0.053   0.00   0.00       ATOM   3077   HD12   LEU   514   0.241   0.862   −4.791   0.00   0.00   0.053   0.00   0.00       ATOM   3078   HD13   LEU   514   0.041   2.449   −4.011   0.00   0.00   0.053   0.00   0.00       ATOM   3079   CD2   LEU   514   −2.785   2.526   −4.307   0.00   0.00   −0.159   16.15   4.00       ATOM   3080   HD21   LEU   514   −3.001   2.012   −3.370   0.00   0.00   0.053   0.00   0.00       ATOM   3081   HD22   LEU   514   −2.431   3.535   −4.094   0.00   0.00   0.053   0.00   0.00       ATOM   3082   HD23   LEU   514   −3.692   2.579   −4.909   0.00   0.00   0.053   0.00   0.00       ATOM   3083   N   GLY   515   0.032   1.547   −9.723   0.00   0.00   −0.650   9.00   −17.40       ATOM   3084   HN   GLY   515   0.487   0.636   −9.571   0.00   0.00   0.439   0.00   0.00       ATOM   3085   CA   GLY   515   −0.012   2.144   −11.024   0.00   0.00   0.105   9.40   4.00       ATOM   3086   HA1   GLY   515   −0.894   2.784   −11.064   0.00   0.00   0.053   0.00   0.00       ATOM   3087   HA2   GLY   515   −0.076   1.338   −11.755   0.00   0.00   0.053   0.00   0.00       ATOM   3088   C   GLY   515   1.235   2.933   −11.199   0.00   0.00   0.396   9.82   4.00       ATOM   3089   O   GLY   515   1.255   4.143   −10.970   0.00   0.00   −0.396   8.17   −17.40       ATOM   3090   N   PHE   516   2.322   2.257   −11.611   0.00   0.00   −0.650   9.00   −17.40       ATOM   3091   HN   PHE   516   2.274   1.246   −11.802   0.00   0.00   0.439   0.00   0.00       ATOM   3092   CA   PHE   516   3.547   2.978   −11.777   0.00   0.00   0.158   9.40   4.00       ATOM   3093   HA   PHE   516   3.323   4.003   −12.074   0.00   0.00   0.053   0.00   0.00       ATOM   3094   C   PHE   516   4.370   2.314   −12.836   0.00   0.00   0.396   9.82   4.00       ATOM   3095   O   PHE   516   4.431   1.087   −12.931   0.00   0.00   −0.396   8.17   −17.40       ATOM   3096   CB   PHE   516   4.367   3.041   −10.479   0.00   0.00   −0.106   12.77   4.00       ATOM   3097   HB1   PHE   516   3.774   3.636   −9.785   0.00   0.00   0.053   0.00   0.00       ATOM   3098   HB2   PHE   516   5.310   3.517   −10.749   0.00   0.00   0.053   0.00   0.00       ATOM   3099   CG   PHE   516   4.533   1.629   −10.040   0.00   0.00   0.000   7.26   0.60       ATOM   3100   CD1   PHE   516   3.549   1.016   −9.297   0.00   0.00   −0.127   10.80   0.60       ATOM   3101   HD1   PHE   516   2.650   1.571   −9.029   0.00   0.00   0.127   0.00   0.00       ATOM   3102   CD2   PHE   516   5.659   0.918   −10.376   0.00   0.00   −0.127   10.80   0.60       ATOM   3103   HD2   PHE   516   6.442   1.392   −10.968   0.00   0.00   0.127   0.00   0.00       ATOM   3104   CE1   PHE   516   3.689   −0.289   −8.890   0.00   0.00   −0.127   10.80   0.60       ATOM   3105   HE1   PHE   516   2.904   −0.765   −8.302   0.00   0.00   0.127   0.00   0.00       ATOM   3106   CE2   PHE   516   5.804   −0.387   −9.971   0.00   0.00   −0.127   10.80   0.60       ATOM   3107   HE2   PHE   516   6.702   −0.943   −10.241   0.00   0.00   0.127   0.00   0.00       ATOM   3108   CZ   PHE   516   4.820   −0.993   −9.226   0.00   0.00   −0.127   10.80   60       ATOM   3109   HZ   PHE   516   4.937   −2.028   −8.903   0.00   0.00   0.127   0.00   0.00       ATOM   3110   N   PRO   517   4.961   3.119   −13.682   0.00   0.00   −0.422   9.00   −17.40       ATOM   3111   CA   PRO   517   5.839   2.555   −14.670   0.00   0.00   0.158   9.40   −4.00       ATOM   3112   HA   PRO   517   5.553   1.546   −14.968   0.00   0.00   0.053   0.00   0.00       ATOM   3113   CD   PRO   517   4.205   4.231   −14.235   0.00   0.00   0.105   12.77   4.00       ATOM   3114   HD1   PRO   517   4.170   4.971   −13.435   0.00   0.00   0.053   0.00   0.00       ATOM   3115   HD2   PRO   517   3.231   3.810   −14.485   0.00   0.00   0.053   0.00   0.00       ATOM   3116   C   PRO   517   7.254   2.453   −14.203   0.00   0.00   0.396   9.82   4.00       ATOM   3117   O   PRO   517   7.660   3.250   −13.355   0.00   0.00   −0.396   8.17   −17.40       ATOM   3118   CB   PRO   517   5.692   3.398   −15.938   0.00   0.00   −0.106   12.77   4.00       ATOM   3119   HB1   PRO   517   5.075   2.787   −16.597   0.00   0.00   0.053   0.00   0.00       ATOM   3120   HB2   PRO   517   6.715   3.538   −16.288   0.00   0.00   0.053   0.00   0.00       ATOM   3121   CG   PRO   517   5.012   4.686   −15.460   0.00   0.00   −0.106   12.77   4.00       ATOM   3122   HG1   PRO   517   4.369   5.100   −16.237   0.00   0.00   0.053   0.00   0.00       ATOM   3123   HG2   PRO   517   5.750   5.444   −15.198   0.00   0.00   0.053   0.00   0.00       ATOM   3124   N   TYR   518   8.024   1.485   −14.751   0.00   0.00   −0.650   9.00   −17.40       ATOM   3125   HN   TYR   518   7.604   0.792   −15.387   0.00   0.00   0.439   0.00   0.00       ATOM   3126   CA   TYR   518   9.424   1.423   −14.448   0.00   0.00   0.158   9.40   4.00       ATOM   3127   HA   TYR   518   9.593   2.238   −13.744   0.00   0.00   0.053   0.00   0.00       ATOM   3128   C   TYR   518   10.110   1.613   −15.766   0.00   0.00   0.396   9.82   4.00       ATOM   3129   O   TYR   518   9.489   1.447   −16.815   0.00   0.00   −0.396   8.17   −17.40       ATOM   3130   CB   TYR   518   9.920   0.162   −13.707   0.00   0.00   −0.106   12.77   4.00       ATOM   3131   HB1   TYR   518   9.265   −0.145   −12.892   0.00   0.00   0.053   0.00   0.00       ATOM   3132   HB2   TYR   518   10.904   0.286   −13.255   0.00   0.00   0.053   0.00   0.00       ATOM   3133   CG   TYR   518   10.038   −1.028   −14.587   0.00   0.00   0.000   7.26   0.60       ATOM   3134   CD1   TYR   518   8.938   −1.761   −14.960   0.00   0.00   −0.127   10.80   0.60       ATOM   3135   HD1   TYR   518   7.947   −1.464   −14.617   0.00   0.00   0.127   0.00   0.00       ATOM   3136   CD2   TYR   518   11.283   −1.429   −15.014   0.00   0.00   −0.127   10.80   0.60       ATOM   3137   HD2   TYR   518   12.163   −0.862   −14.711   0.00   0.00   0.127   0.00   0.00       ATOM   3138   CE1   TYR   518   9.081   −2.867   −15.763   0.00   0.00   −0.127   10.80   0.60       ATOM   3139   HE1   TYR   518   8.203   −3.440   −16.060   0.00   0.00   0.127   0.00   0.00       ATOM   3140   CE2   TYR   518   11.432   −2.532   −15.816   0.00   0.00   −0.127   10.80   0.60       ATOM   3141   HE2   TYR   518   12.424   −2.834   −16.153   0.00   0.00   0.127   0.00   0.00       ATOM   3142   CZ   TYR   518   10.327   −3.253   −16.192   0.00   0.00   0.027   7.26   0.60       ATOM   3143   OH   TYR   518   10.474   −4.390   −17.015   0.00   0.00   −0.451   10.94   −17.40       ATOM   3144   HH   TYR   518   9.728   −4.400   −17.725   0.00   0.00   0.424   0.00   0.00       ATOM   3145   N   GLU   519   11.414   1.944   −15.752   0.00   0.00   −0.650   9.00   −17.40       ATOM   3146   HN   GLU   519   11.988   1.786   −14.912   0.00   0.00   0.439   0.00   0.00       ATOM   3147   CA   GLU   519   11.987   2.522   −16.935   0.00   0.00   0.158   9.40   4.00       ATOM   3148   HA   GLU   519   11.200   2.600   −17.686   0.00   0.00   0.053   0.00   0.00       ATOM   3149   C   GLU   519   13.109   1.755   −17.551   0.00   0.00   0.396   9.82   4.00       ATOM   3150   O   GLU   519   13.365   0.589   −17.245   0.00   0.00   −0.396   8.17   −17.40       ATOM   3151   CB   GLU   519   12.560   3.907   −16.601   0.00   0.00   −0.106   12.77   4.00       ATOM   3152   HB1   GLU   519   11.774   4.585   −16.267   0.00   0.00   0.053   0.00   0.00       ATOM   3153   HB2   GLU   519   13.038   4.353   −17.473   0.00   0.00   0.053   0.00   0.00       ATOM   3154   CG   GLU   519   13.607   3.814   −15.486   0.00   0.00   −0.336   12.77   4.00       ATOM   3155   HG1   GLU   519   14.547   3.458   −15.908   0.00   0.00   0.053   0.00   0.00       ATOM   3156   HG2   GLU   519   13.256   3.118   −14.725   0.00   0.00   0.053   0.00   0.00       ATOM   3157   CD   GLU   519   13.805   5.191   −14.874   0.00   0.00   0.297   9.82   4.00       ATOM   3158   OE1   GLU   519   13.847   6.185   −15.644   0.00   0.00   −0.534   8.17   −18.95       ATOM   3159   OE2   GLU   519   13.911   5.267   −13.621   0.00   0.00   −0.534   8.17   −18.95       ATOM   3160   N   GLY   520   13.758   2.468   −18.506   0.00   0.00   −0.650   9.00   −17.40       ATOM   3161   HN   GLY   520   13.389   3.411   −18.693   0.00   0.00   0.439   0.00   0.00       ATOM   3162   CA   GLY   520   14.894   2.072   −19.288   0.00   0.00   0.105   9.40   4.00       ATOM   3163   HA1   GLY   520   15.654   1.694   −18.604   0.00   0.00   0.053   0.00   0.00       ATOM   3164   HA2   GLY   520   15.251   2.951   −19.825   0.00   0.00   0.053   0.00   0.00       ATOM   3165   C   GLY   520   14.449   1.014   −20.230   0.00   0.00   0.396   9.82   4.00       ATOM   3166   O   GLY   520   13.300   0.962   −20.658   0.00   0.00   −0.396   8.17   −17.40       ATOM   3167   N   PRO   521   15.390   0.170   −20.559   0.00   0.00   −0.422   9.00   −17.40       ATOM   3168   CA   PRO   521   15.083   −1.006   −21.334   0.00   0.00   0.158   9.40   4.00       ATOM   3169   HA   PRO   521   14.319   −0.669   −22.034   0.00   0.00   0.053   0.00   0.00       ATOM   3170   CD   PRO   521   16.717   0.685   −20.862   0.00   0.00   0.105   12.77   4.00       ATOM   3171   HD1   PRO   521   17.307   0.520   −19.961   0.00   0.00   0.053   0.00   0.00       ATOM   3172   HD2   PRO   521   16.575   1.741   −21.093   0.00   0.00   0.053   0.00   0.00       ATOM   3173   C   PRO   521   14.597   −1.993   −20.320   0.00   0.00   0.396   9.82   4.00       ATOM   3174   O   PRO   521   14.352   −3.148   −20.652   0.00   0.00   −0.396   8.17   −17.40       ATOM   3175   CB   PRO   521   16.391   −1.431   −21.996   0.00   0.00   −0.106   12.77   4.00       ATOM   3176   HB1   PRO   521   16.208   −1.842   −22.989   0.00   0.00   0.053   0.00   0.00       ATOM   3177   HB2   PRO   521   16.897   −2.193   −21.403   0.00   0.00   0.053   0.00   0.00       ATOM   3178   CG   PRO   521   17.211   −0.133   −22.064   0.00   0.00   −0.106   12.77   4.00       ATOM   3179   HG1   PRO   521   16.953   0.294   −23.033   0.00   0.00   0.053   0.00   0.00       ATOM   3180   HG2   PRO   521   18.245   −0.458   −21.983   0.00   0.00   0.053   0.00   0.00       ATOM   3181   N   ALA   522   14.493   −1.517   −19.069   0.00   0.00   −0.650   9.00   −17.40       ATOM   3182   HN   ALA   522   14.727   −0.519   −18.968   0.00   0.00   0.439   0.00   0.00       ATOM   3183   CA   ALA   522   14.113   −2.164   −17.860   0.00   0.00   0.158   9.40   4.00       ATOM   3184   HA   ALA   522   13.342   −1.541   −17.407   0.00   0.00   0.053   0.00   0.00       ATOM   3185   C   ALA   522   15.352   −2.245   −17.015   0.00   0.00   0.396   9.82   4.00       ATOM   3186   O   ALA   522   15.721   −3.359   −16.646   0.00   0.00   −0.396   8.17   −17.40       ATOM   3187   CB   ALA   522   13.588   −3.596   −18.059   0.00   0.00   −0.159   16.15   4.00       ATOM   3188   HB1   ALA   522   13.319   −4.022   −17.093   0.00   0.00   0.053   0.00   0.00       ATOM   3189   HB2   ALA   522   12.709   −3.575   −18.704   0.00   0.00   0.053   0.00   0.00       ATOM   3190   HB3   ALA   522   14.363   −4.207   −18.522   0.00   0.00   0.053   0.00   0.00       ATOM   3191   N   PRO   523   16.066   −1.182   −16.680   0.00   0.00   −0.422   9.00   −17.40       ATOM   3192   CA   PRO   523   17.192   −1.369   −15.818   0.00   0.00   0.158   9.40   4.00       ATOM   3193   HA   PRO   523   17.738   −2.247   −16.163   0.00   0.00   0.053   0.00   0.00       ATOM   3194   CD   PRO   523   16.160   0.085   −17.393   0.00   0.00   0.105   12.77   4.00       ATOM   3195   HD1   PRO   523   15.146   0.486   −17.397   0.00   0.00   0.053   0.00   0.00       ATOM   3196   HD2   PRO   523   16.527   −0.173   −18.386   0.00   0.00   0.053   0.00   0.00       ATOM   3197   C   PRO   523   16.685   −1.569   −14.441   0.00   0.00   0.396   9.82   4.00       ATOM   3198   O   PRO   523   17.374   −2.184   −13.629   0.00   0.00   −0.396   8.17   −17.40       ATOM   3199   CB   PRO   523   18.069   −0.124   −15.952   0.00   0.00   −0.106   12.77   4.00       ATOM   3200   HB1   PRO   523   18.889   −0.435   −16.599   0.00   0.00   0.053   0.00   0.00       ATOM   3201   HB2   PRO   523   18.375   0.106   −14.931   0.00   0.00   0.053   0.00   0.00       ATOM   3202   CG   PRO   523   17.147   0.931   −16.579   0.00   0.00   −0.106   12.77   4.00       ATOM   3203   HG1   PRO   523   17.709   1.620   −17.209   0.00   0.00   0.053   0.00   0.00       ATOM   3204   HG2   PRO   523   16.643   1.519   −15.812   0.00   0.00   0.053   0.00   0.00       ATOM   3205   N   LEU   524   15.483   −1.043   −14.147   0.00   0.00   −0.650   9.00   −17.40       ATOM   3206   HN   LEU   524   14.912   −0.561   −14.855   0.00   0.00   0.439   0.00   0.00       ATOM   3207   CA   LEU   524   15.045   −1.191   −12.800   0.00   0.00   0.158   9.40   4.00       ATOM   3208   HA   LEU   524   15.829   −0.758   −12.179   0.00   0.00   0.053   0.00   0.00       ATOM   3209   C   LEU   524   14.880   −2.652   −12.580   0.00   0.00   0.396   9.82   4.00       ATOM   3210   O   LEU   524   15.391   −3.211   −11.611   0.00   0.00   −0.396   8.17   −17.40       ATOM   3211   CB   LEU   524   13.706   −0.491   −12.500   0.00   0.00   −0.106   12.77   4.00       ATOM   3212   HB1   LEU   524   12.881   −0.865   −13.106   0.00   0.00   0.053   0.00   0.00       ATOM   3213   HB2   LEU   524   13.734   0.584   −12.677   0.00   0.00   0.053   0.00   0.00       ATOM   3214   CG   LEU   524   13.249   −0.655   −11.036   0.00   0.00   −0.053   9.40   4.00       ATOM   3215   HG   LEU   524   13.144   −1.708   −10.774   0.00   0.00   0.053   0.00   0.00       ATOM   3216   CD1   LEU   524   14.263   −0.028   −10.067   0.00   0.00   −0.159   16.15   4.00       ATOM   3217   HD11   LEU   524   13.915   −0.158   −9.042   0.00   0.00   0.053   0.00   0.00       ATOM   3218   HD12   LEU   524   15.230   −0.516   −10.187   0.00   0.00   0.053   0.00   0.00       ATOM   3219   HD13   LEU   524   14.364   1.036   −10.284   0.00   0.00   0.053   0.00   0.00       ATOM   3220   CD2   LEU   524   11.828   −0.108   −10.827   0.00   0.00   −0.159   16.15   4.00       ATOM   3221   HD21   LEU   524   11.537   −0.239   −9.785   0.00   0.00   0.053   0.00   0.00       ATOM   3222   HD22   LEU   524   11.805   0.952   −11.079   0.00   0.00   0.053   0.00   0.00       ATOM   3223   HD23   LEU   524   11.132   −0.648   −11.469   0.00   0.00   0.053   0.00   0.00       ATOM   3224   N   GLU   525   14.216   −3.321   −13.540   0.00   0.00   −0.650   9.00   −17.40       ATOM   3225   HN   GLU   525   13.904   −2.822   −14.385   0.00   0.00   0.439   0.00   0.00       ATOM   3226   CA   GLU   525   13.938   −4.719   −13.400   0.00   0.00   0.158   9.40   4.00       ATOM   3227   HA   GLU   525   13.360   −4.871   −12.488   0.00   0.00   0.053   0.00   0.00       ATOM   3228   C   GLU   525   15.233   −5.460   −13.320   0.00   0.00   0.396   9.82   4.00       ATOM   3229   O   GLU   525   15.414   −6.324   −12.463   0.00   0.00   −0.396   8.17   −17.40       ATOM   3230   CB   GLU   525   13.136   −5.282   −14.591   0.00   0.00   −0.106   12.77   4.00       ATOM   3231   HB1   GLU   525   13.784   −5.285   −15.468   0.00   0.00   0.053   0.00   0.00       ATOM   3232   HB2   GLU   525   12.271   −4.639   −14.754   0.00   0.00   0.053   0.00   0.00       ATOM   3233   CG   GLU   525   12.620   −6.712   −14.391   0.00   0.00   −0.336   12.77   4.00       ATOM   3234   HG1   GLU   525   11.680   −6.833   −14.929   0.00   0.00   0.053   0.00   0.00       ATOM   3235   HG2   GLU   525   12.461   −6.891   −13.328   0.00   0.00   0.053   0.00   0.00       ATOM   3236   CD   GLU   525   13.650   −7.698   −14.929   0.00   0.00   0.297   9.82   4.00       ATOM   3237   OE1   GLU   525   14.046   −7.552   −16.116   0.00   0.00   −0.534   8.17   −18.95       ATOM   3238   OE2   GLU   525   14.050   −8.612   −14.160   0.00   0.00   −0.534   8.17   −18.95       ATOM   3239   N   ALA   526   16.182   −5.111   −14.204   0.00   0.00   −0.650   9.00   −17.40       ATOM   3240   HN   ALA   526   16.014   −4.326   −14.849   0.00   0.00   0.439   0.00   0.06       ATOM   3241   CA   ALA   526   17.425   −5.820   −14.259   0.00   0.00   0.158   9.40   4.00       ATOM   3242   HA   ALA   526   17.254   −6.886   −14.410   0.00   0.00   0.053   0.00   0.00       ATOM   3243   C   ALA   526   18.190   −5.644   −12.986   0.00   0.00   0.396   9.82   4.00       ATOM   3244   O   ALA   526   18.708   −6.613   −12.434   0.00   0.00   −0.396   8.17   −17.40       ATOM   3245   CB   ALA   526   18.333   −5.339   −15.404   0.00   0.00   −0.159   16.15   4.00       ATOM   3246   HB1   ALA   526   19.261   −5.911   −15.398   0.00   0.00   0.053   0.00   0.00       ATOM   3247   HB2   ALA   526   17.824   −5.484   −16.357   0.00   0.00   0.053   0.00   0.00       ATOM   3248   HB3   ALA   526   18.558   −4.281   −15.270   0.00   0.00   0.053   0.00   0.00       ATOM   3249   N   ILE   527   18.257   −4.407   −12.461   0.00   0.00   −0.650   9.00   −17.40       ATOM   3250   HN   ILE   527   17.703   −3.635   −12.857   0.00   0.00   0.439   0.00   0.00       ATOM   3251   CA   ILE   527   19.119   −4.191   −11.337   0.00   0.00   0.158   9.40   4.00       ATOM   3252   HA   ILE   527   20.079   −4.689   −11.473   0.00   0.00   0.053   0.00   0.00       ATOM   3253   C   ILE   527   18.513   −4.716   −10.082   0.00   0.00   0.396   9.82   4.00       ATOM   3254   O   ILE   527   17.296   −4.739   −9.906   0.00   0.00   −0.396   8.17   −17.40       ATOM   3255   CB   ILE   527   19.467   −2.752   −11.092   0.00   0.00   −0.053   9.40   4.00       ATOM   3256   HB   ILE   527   20.095   −2.707   −10.202   0.00   0.00   0.053   0.00   0.00       ATOM   3257   CG1   ILE   527   18.213   −1.937   −10.739   0.00   0.00   −0.106   12.77   4.00       ATOM   3258   HG11   ILE   527   17.578   −2.425   −9.999   0.00   0.00   0.053   0.00   0.00       ATOM   3259   HG12   ILE   527   17.568   −1.748   −11.597   0.00   0.00   0.053   0.00   0.00       ATOM   3260   CG2   ILE   527   20.221   −2.233   −12.327   0.00   0.00   −0.159   16.15   4.00       ATOM   3261   HG21   ILE   527   20.488   −1.187   −12.177   0.00   0.00   0.053   0.00   0.00       ATOM   3262   HG22   ILE   527   21.127   −2.821   −12.474   0.00   0.00   0.053   0.00   0.00       ATOM   3263   HG23   ILE   527   19.584   −2.323   −13.207   0.00   0.00   0.053   0.00   0.00       ATOM   3264   CD1   ILE   527   18.534   −0.561   −10.158   0.00   0.00   −0.159   16.15   4.00       ATOM   3265   HD11   ILE   527   17.606   −0.037   −9.930   0.00   0.00   0.053   0.00   0.00       ATOM   3266   HD12   ILE   527   19.118   −0.679   −9.245   0.00   0.00   0.053   0.00   0.00       ATOM   3267   HD13   ILE   527   19.108   0.016   −10.884   0.00   0.00   0.053   0.00   0.00       ATOM   3268   N   ALA   528   19.396   −5.184   −9.180   0.00   0.00   −0.650   9.00   −17.40       ATOM   3269   HN   ALA   528   20.394   −5.201   −9.433   0.00   0.00   0.439   0.00   0.00       ATOM   3270   CA   ALA   528   19.012   −5.658   −7.887   0.00   0.00   0.158   9.40   4.00       ATOM   3271   HA   ALA   528   18.120   −5.090   −7.623   0.00   0.00   0.053   0.00   0.00       ATOM   3272   C   ALA   528   20.176   −5.371   −6.997   0.00   0.00   0.396   9.82   4.00       ATOM   3273   O   ALA   528   21.257   −5.929   −7.180   0.00   0.00   −0.396   8.17   −17.40       ATOM   3274   CB   ALA   528   18.768   −7.175   −7.834   0.00   0.00   −0.159   16.15   4.00       ATOM   3275   HB1   ALA   528   18.480   −7.462   −6.823   0.00   0.00   0.053   0.00   0.00       ATOM   3276   HB2   ALA   528   17.969   −7.440   −8.527   0.00   0.00   0.053   0.00   0.00       ATOM   3277   HB3   ALA   528   19.681   −7.700   −8.115   0.00   0.00   0.053   0.00   0.00       ATOM   3278   N   ASN   529   19.996   −4.469   −6.013   0.00   0.00   −0.650   9.00   −17.40       ATOM   3279   HN   ASN   529   19.086   −4.002   −5.892   0.00   0.00   0.439   0.00   0.00       ATOM   3280   CA   ASN   529   21.089   −4.169   −5.138   0.00   0.00   0.158   9.40   4.00       ATOM   3281   HA   ASN   529   21.866   −4.911   −5.321   0.00   0.00   0.053   0.00   0.00       ATOM   3282   C   ASN   529   20.576   −4.249   −3.740   0.00   0.00   0.396   9.82   4.00       ATOM   3283   O   ASN   529   19.423   −3.921   −3.469   0.00   0.00   −0.396   8.17   −17.40       ATOM   3284   CB   ASN   529   21.674   −2.759   −5.344   0.00   0.00   −0.106   12.77   4.00       ATOM   3285   HB1   ASN   529   20.933   −2.024   −5.030   0.00   0.00   0.053   0.00   0.00       ATOM   3286   HB2   ASN   529   21.910   −2.629   −6.400   0.00   0.00   0.053   0.00   0.00       ATOM   3287   CG   ASN   529   22.938   −2.626   −4.501   0.00   0.00   0.396   9.82   4.00       ATOM   3288   OD1   ASN   529   22.887   −2.582   −3.273   0.00   0.00   −0.396   8.17   −17.40       ATOM   3289   ND2   ASN   529   24.112   −2.560   −5.184   0.00   0.00   −0.879   13.25   −17.40       ATOM   3290   HD21   ASN   529   24.112   −2.600   −6.213   0.00   0.00   0.439   0.00   0.00       ATOM   3291   HD22   ASN   529   25.001   −2.470   −4.672   0.00   0.00   0.439   0.00   0.00       ATOM   3292   N   GLY   530   21.433   −4.714   −2.812   0.00   0.00   −0.650   9.00   −17.40       ATOM   3293   HN   GLY   530   22.382   −5.006   −3.088   0.00   0.00   0.439   0.00   0.00       ATOM   3294   CA   GLY   530   21.027   −4.803   −1.444   0.00   0.00   0.105   9.40   4.00       ATOM   3295   HA1   GLY   530   20.191   −4.118   −1.299   0.00   0.00   0.053   0.00   0.00       ATOM   3296   HA2   GLY   530   21.878   −4.519   −0.825   0.00   0.00   0.053   0.00   0.00       ATOM   3297   C   GLY   530   20.618   −6.212   −1.181   0.00   0.00   0.396   9.82   4.00       ATOM   3298   O   GLY   530   21.190   −7.155   −1.727   0.00   0.00   −0.396   8.17   −17.40       ATOM   3299   N   CYS   531   19.602   −6.380   −0.316   0.00   0.00   −0.650   9.00   −17.40       ATOM   3300   HN   CYS   531   19.159   −5.553   0.109   0.00   0.00   0.439   0.00   0.00       ATOM   3301   CA   CYS   531   19.125   −7.684   0.025   0.00   0.00   0.158   9.40   4.00       ATOM   3302   HA   CYS   531   19.987   −8.351   0.042   0.00   0.00   0.053   0.00   0.00       ATOM   3303   C   CYS   531   18.144   −8.086   −1.021   0.00   0.00   0.396   9.82   4.00       ATOM   3304   O   CYS   531   18.365   −7.878   −2.213   0.00   0.00   −0.396   8.17   −17.40       ATOM   3305   CB   CYS   531   18.404   −7.733   1.382   0.00   0.00   −0.041   12.77   4.00       ATOM   3306   HB1   CYS   531   17.978   −8.714   1.591   0.00   0.00   0.053   0.00   0.00       ATOM   3307   HB2   CYS   531   17.581   −7.021   1.441   0.00   0.00   0.053   0.00   0.00       ATOM   3308   SG   CYS   531   19.514   −7.350   2.771   0.00   0.00   −0.255   19.93   −6.40       ATOM   3309   HG   CYS   531   20.053   −6.136   2.591   0.00   0.00   0.190   0.00   0.00       ATOM   3310   N   ALA   532   17.025   −8.696   −0.590   0.00   0.00   −0.650   9.00   −17.40       ATOM   3311   HN   ALA   532   16.885   −8.855   0.418   0.00   0.00   0.439   0.00   0.00       ATOM   3312   CA   ALA   532   16.029   −9.125   −1.523   0.00   0.00   0.158   9.40   4.00       ATOM   3313   HA   ALA   532   16.493   −9.854   −2.187   0.00   0.00   0.053   0.00   0.00       ATOM   3314   C   ALA   532   15.570   −7.922   −2.275   0.00   0.00   0.396   9.82   4.00       ATOM   3315   O   ALA   532   14.952   −7.031   −1.697   0.00   0.00   −0.396   8.17   −17.40       ATOM   3316   CB   ALA   532   14.798   −9.756   −0.848   0.00   0.00   −0.159   16.15   4.00       ATOM   3317   HB1   ALA   532   14.081   −10.060   −1.610   0.00   0.00   0.053   0.00   0.00       ATOM   3318   HB2   ALA   532   15.106   −10.628   −0.272   0.00   0.00   0.053   0.00   0.00       ATOM   3319   HB3   ALA   532   14.334   −9.027   −0.183   0.00   0.00   0.053   0.00   0.00       ATOM   3320   N   PHE   533   15.865   −7.881   −3.591   0.00   0.00   −0.650   9.00   −17.40       ATOM   3321   HN   PHE   533   16.350   −8.684   −4.017   0.00   0.00   0.439   0.00   0.00       ATOM   3322   CA   PHE   533   15.528   −6.762   −4.415   0.00   0.00   0.158   9.40   4.00       ATOM   3323   HA   PHE   533   14.682   −6.206   −4.011   0.00   0.00   0.053   0.00   0.00       ATOM   3324   C   PHE   533   15.156   −7.190   −5.802   0.00   0.00   0.396   9.82   4.00       ATOM   3325   O   PHE   533   15.049   −8.379   −6.093   0.00   0.00   −0.396   8.17   −17.40       ATOM   3326   CB   PHE   533   16.585   −5.658   −4.423   0.00   0.00   −0.106   12.77   4.00       ATOM   3327   HB1   PHE   533   16.373   −4.902   −5.179   0.00   0.00   0.053   0.00   0.00       ATOM   3328   HB2   PHE   533   17.579   −6.053   −4.634   0.00   0.00   0.053   0.00   0.00       ATOM   3329   CG   PHE   533   16.452   −5.140   −3.035   0.00   0.00   0.000   7.26   0.60       ATOM   3330   CD1   PHE   533   15.291   −4.498   −2.661   0.00   0.00   −0.127   10.80   0.60       ATOM   3331   HD1   PHE   533   14.486   −4.375   −3.386   0.00   0.00   0.127   0.00   0.00       ATOM   3332   CD2   PHE   533   17.460   −5.289   −2.113   0.00   0.00   −0.127   10.80   0.60       ATOM   3333   HD2   PHE   533   18.384   −5.793   −2.397   0.00   0.00   0.127   0.00   0.00       ATOM   3334   CE1   PHE   533   15.136   −4.012   −1.387   0.00   0.00   −0.127   10.80   0.60       ATOM   3335   HE1   PHE   533   14.214   −3.505   −1.104   0.00   0.00   0.127   0.00   0.00       ATOM   3336   CE2   PHE   533   17.310   −4.805   −0.833   0.00   0.00   −0.127   10.80   0.60       ATOM   3337   HE2   PHE   533   18.114   −4.928   −0.107   0.00   0.00   0.127   0.00   0.00       ATOM   3338   CZ   PHE   533   16.147   −4.167   −0.470   0.00   0.00   −0.127   10.80   0.60       ATOM   3339   HZ   PHE   533   16.028   −3.785   0.544   0.00   0.00   0.127   0.00   0.00       ATOM   3340   N   LEU   534   15.030   −6.210   −6.720   0.00   0.00   −0.650   9.00   −17.40       ATOM   3341   HN   LEU   534   15.502   −5.305   −6.580   0.00   0.00   0.439   0.00   0.00       ATOM   3342   CA   LEU   534   14.237   −6.435   −7.888   0.00   0.00   0.158   9.40   4.00       ATOM   3343   HA   LEU   534   13.200   −6.550   −7.572   0.00   0.00   0.053   0.00   0.00       ATOM   3344   C   LEU   534   14.588   −7.645   −8.691   0.00   0.00   0.396   9.82   4.00       ATOM   3345   O   LEU   534   13.808   −8.593   −8.683   0.00   0.00   −0.396   8.17   −17.40       ATOM   3346   CB   LEU   534   14.157   −5.189   −8.803   0.00   0.00   −0.106   12.77   4.00       ATOM   3347   HB1   LEU   534   15.066   −5.154   −9.404   0.00   0.00   0.053   0.00   0.00       ATOM   3348   HB2   LEU   534   14.078   −4.308   −8.166   0.00   0.00   0.053   0.00   0.00       ATOM   3349   CG   LEU   534   12.955   −5.157   −9.784   0.00   0.00   −0.053   9.40   4.00       ATOM   3350   HG   LEU   534   12.010   −5.236   −9.247   0.00   0.00   0.053   0.00   0.00       ATOM   3351   CD1   LEU   534   12.934   −3.848   −10.586   0.00   0.00   −0.159   16.15   4.00       ATOM   3352   HD11   LEU   534   12.082   −3.851   −11.266   0.00   0.00   0.053   0.00   0.00       ATOM   3353   HD12   LEU   534   12.849   −3.004   −9.902   0.00   0.00   0.053   0.00   0.00       ATOM   3354   HD13   LEU   534   13.856   −3.758   −11.160   0.00   0.00   0.053   0.00   0.00       ATOM   3355   CD2   LEU   534   12.883   −6.380   −10.710   0.00   0.00   −0.159   16.15   4.00       ATOM   3356   HD21   LEU   534   12.018   −6.288   −11.367   0.00   0.00   0.053   0.00   0.00       ATOM   3357   HD22   LEU   534   13.791   −6.436   −11.311   0.00   0.00   0.053   0.00   0.00       ATOM   3358   HD23   LEU   534   12.789   −7.285   −10.110   0.00   0.00   0.053   0.00   0.00       ATOM   3359   N   ASN   535   15.742   −7.721   −9.375   0.00   0.00   −0.650   9.00   −17.40       ATOM   3360   HN   ASN   535   16.522   −7.056   −9.276   0.00   0.00   0.439   0.00   0.00       ATOM   3361   CA   ASN   535   15.745   −8.850   −10.262   0.00   0.00   0.158   9.40   4.00       ATOM   3362   HA   ASN   535   14.811   −8.848   −10.824   0.00   0.00   0.053   0.00   0.00       ATOM   3363   C   ASN   535   15.858   −10.190   −9.557   0.00   0.00   0.396   9.82   4.00       ATOM   3364   O   ASN   535   14.842   −10.879   −9.513   0.00   0.00   −0.396   8.17   −17.40       ATOM   3365   CB   ASN   535   16.754   −8.685   −11.423   0.00   0.00   −0.106   12.77   4.00       ATOM   3366   HB1   ASN   535   17.767   −8.799   −11.038   0.00   0.00   0.053   0.00   0.00       ATOM   3367   HB2   ASN   535   16.638   −7.694   −11.863   0.00   0.00   0.053   0.00   0.00       ATOM   3368   CG   ASN   535   16.484   −9.750   −12.480   0.00   0.00   0.396   9.82   4.00       ATOM   3369   OD1   ASN   535   15.799   −10.744   −12.240   0.00   0.00   −0.396   8.17   −17.40       ATOM   3370   ND2   ASN   535   17.052   −9.540   −13.697   0.00   0.00   −0.879   13.25   −17.40       ATOM   3371   HD21   ASN   535   17.619   −8.696   −13.862   0.00   0.00   0.439   0.00   0.00       ATOM   3372   HD22   ASN   535   16.915   −10.225   −14.454   0.00   0.00   0.439   0.00   0.00       ATOM   3373   N   PRO   536   16.947   −10.662   −8.978   0.00   0.00   −0.422   9.00   −17.40       ATOM   3374   CA   PRO   536   16.790   −11.968   −8.375   0.00   0.00   0.158   9.40   4.00       ATOM   3375   HA   PRO   536   15.997   −12.493   −8.908   0.00   0.00   0.053   0.00   0.00       ATOM   3376   CD   PRO   536   18.244   −10.566   −9.640   0.00   0.00   0.105   12.77   4.00       ATOM   3377   HD1   PRO   536   18.866   −9.936   −9.004   0.00   0.00   0.053   0.00   0.00       ATOM   3378   HD2   PRO   536   18.057   −10.117   −10.615   0.00   0.00   0.053   0.00   0.00       ATOM   3379   C   PRO   536   16.423   −11.965   −6.925   0.00   0.00   0.396   9.82   4.00       ATOM   3380   O   PRO   536   15.913   −12.968   −6.429   0.00   0.00   −0.396   8.17   −17.40       ATOM   3381   CB   PRO   536   18.109   −12.713   −8.571   0.00   0.00   −0.106   12.77   4.00       ATOM   3382   HB1   PRO   536   17.810   −13.739   −8.786   0.00   0.00   0.053   0.00   0.00       ATOM   3383   HB2   PRO   536   18.631   −12.592   −7.622   0.00   0.00   0.053   0.00   0.00       ATOM   3384   CG   PRO   536   18.778   −11.997   −9.748   0.00   0.00   −0.106   12.77   4.00       ATOM   3385   HG1   PRO   536   18.504   −12.461   −10.695   0.00   0.00   0.053   0.00   0.00       ATOM   3386   HG2   PRO   536   19.864   −12.031   −9.661   0.00   0.00   0.053   0.00   0.00       ATOM   3387   N   LYS   537   16.702   −10.846   −6.242   0.00   0.00   −0.650   9.00   −17.40       ATOM   3388   HN   LYS   537   16.889   −9.980   −6.767   0.00   0.00   0.439   0.00   0.00       ATOM   3389   CA   LYS   537   16.750   −10.806   −4.813   0.00   0.00   0.158   9.40   4.00       ATOM   3390   HA   LYS   537   17.305   −11.689   −4.496   0.00   0.00   0.053   0.00   0.00       ATOM   3391   C   LYS   537   15.480   −10.815   −3.984   0.00   0.00   0.396   9.82   4.00       ATOM   3392   O   LYS   537   15.499   −11.419   −2.914   0.00   0.00   −0.396   8.17   −17.40       ATOM   3393   CB   LYS   537   17.789   −9.773   −4.347   0.00   0.00   −0.106   12.77   4.00       ATOM   3394   HB1   LYS   537   18.781   −10.207   −4.224   0.00   0.00   0.053   0.00   0.00       ATOM   3395   HB2   LYS   537   17.529   −9.325   −3.388   0.00   0.00   0.053   0.00   0.00       ATOM   3396   CG   LYS   537   17.946   −8.613   −5.337   0.00   0.00   −0.106   12.77   4.00       ATOM   3397   HG1   LYS   537   17.018   −8.074   −5.528   0.00   0.00   0.053   0.00   0.00       ATOM   3398   HG2   LYS   537   18.300   −8.923   −6.320   0.00   0.00   0.053   0.00   0.00       ATOM   3399   CD   LYS   537   18.937   −7.547   −4.877   0.00   0.00   −0.106   12.77   4.00       ATOM   3400   HD1   LYS   537   18.728   −7.189   −3.869   0.00   0.00   0.053   0.00   0.00       ATOM   3401   HD2   LYS   537   18.932   −6.667   −5.520   0.00   0.00   0.053   0.00   0.00       ATOM   3402   CE   LYS   537   20.379   −8.056   −4.859   0.00   0.00   0.099   12.77   4.00       ATOM   3403   HE1   LYS   537   20.676   −8.386   −5.854   0.00   0.00   0.053   0.00   0.00       ATOM   3404   HE2   LYS   537   20.475   −8.895   −4.170   0.00   0.00   0.053   0.00   0.00       ATOM   3405   NZ   LYS   537   21.296   −6.982   −4.425   0.00   0.00   −0.045   13.25   −39.20       ATOM   3406   HZ1   LYS   537   22.263   −7.338   −4.417   0.00   0.00   0.280   0.00   0.00       ATOM   3407   HZ2   LYS   537   21.228   −6.188   −5.077   0.00   0.00   0.280   0.00   0.00       ATOM   3408   HZ3   LYS   537   21.037   −6.671   −3.478   0.00   0.00   0.280   0.00   0.00       ATOM   3409   N   PHE   538   14.337   −10.213   −4.383   0.00   0.00   −0.650   9.00   −17.40       ATOM   3410   HN   PHE   538   14.207   −9.847   −5.337   0.00   0.00   0.439   0.00   0.00       ATOM   3411   CA   PHE   538   13.311   −10.123   −3.368   0.00   0.00   0.158   9.40   4.00       ATOM   3412   HA   PHE   538   13.790   −10.199   −2.392   0.00   0.00   0.053   0.00   0.00       ATOM   3413   C   PHE   538   12.260   −11.195   −3.440   0.00   0.00   0.396   9.82   4.00       ATOM   3414   O   PHE   538   11.439   −11.233   −4.355   0.00   0.00   −0.396   8.17   −17.40       ATOM   3415   CB   PHE   538   12.599   −8.750   −3.335   0.00   0.00   −0.106   12.77   4.00       ATOM   3416   HB1   PHE   538   13.311   −7.927   −3.266   0.00   0.00   0.053   0.00   0.00       ATOM   3417   HB2   PHE   538   11.926   −8.664   −2.482   0.00   0.00   0.053   0.00   0.00       ATOM   3418   CG   PHE   538   11.779   −8.520   −4.567   0.00   0.00   0.000   7.26   0.60       ATOM   3419   CD1   PHE   538   12.352   −8.128   −5.752   0.00   0.00   −0.127   10.80   0.60       ATOM   3420   HD1   PHE   538   13.431   −7.978   −5.800   0.00   0.00   0.127   0.00   0.00       ATOM   3421   CD2   PHE   538   10.416   −8.694   −4.540   0.00   0.00   −0.127   10.80   0.60       ATOM   3422   HD2   PHE   538   9.937   −9.000   −3.610   0.00   0.00   0.127   0.00   0.00       ATOM   3423   CE1   PHE   538   11.592   −7.921   −6.880   0.00   0.00   −0.127   10.80   0.60       ATOM   3424   HE1   PHE   538   12.071   −7.612   −7.809   0.00   0.00   0.127   0.00   0.00       ATOM   3425   CE2   PHE   538   9.643   −8.491   −5.659   0.00   0.00   −0.127   10.80   0.60       ATOM   3426   HE2   PHE   538   8.564   −8.638   −5.611   0.00   0.00   0.127   0.00   0.00       ATOM   3427   CZ   PHE   538   10.231   −8.103   −6.837   0.00   0.00   −0.127   10.80   0.60       ATOM   3428   HZ   PHE   538   9.625   −7.941   −7.728   0.00   0.00   0.127   0.00   0.00       ATOM   3429   N   ASN   539   12.306   −12.141   −2.475   0.00   0.00   −0.650   9.00   −17.40       ATOM   3430   HN   ASN   539   13.124   −12.169   −1.849   0.00   0.00   0.439   0.00   0.00       ATOM   3431   CA   ASN   539   11.259   −13.111   −2.286   0.00   0.00   0.158   9.40   4.00       ATOM   3432   HA   ASN   539   10.762   −13.358   −3.224   0.00   0.00   0.053   0.00   0.00       ATOM   3433   C   ASN   539   10.187   −12.606   −1.334   0.00   0.00   0.396   9.82   4.00       ATOM   3434   O   ASN   539   9.033   −13.001   −1.492   0.00   0.00   −0.396   8.17   −17.40       ATOM   3435   CB   ASN   539   11.744   −14.538   −1.911   0.00   0.00   −0.106   12.77   4.00       ATOM   3436   HB1   ASN   539   12.365   −14.996   −2.681   0.00   0.00   0.053   0.00   0.00       ATOM   3437   HB2   ASN   539   10.926   −15.238   −1.741   0.00   0.00   0.053   0.00   0.00       ATOM   3438   CG   ASN   539   12.579   −14.572   −0.641   0.00   0.00   0.396   9.82   4.00       ATOM   3439   OD1   ASN   539   13.565   −13.850   −0.511   0.00   0.00   −0.396   8.17   −17.40       ATOM   3440   ND2   ASN   539   12.175   −15.438   0.326   0.00   0.00   −0.879   13.25   −17.40       ATOM   3441   HD21   ASN   539   11.342   −16.025   0.176   0.00   0.00   0.439   0.00   0.00       ATOM   3442   HD22   ASN   539   12.702   −15.507   1.208   0.00   0.00   0.439   0.00   0.00       ATOM   3443   N   PRO   540   10.477   −11.768   −0.351   0.00   0.00   −0.422   9.00   −17.40       ATOM   3444   CA   PRO   540   9.438   −11.278   0.539   0.00   0.00   0.158   9.40   4.00       ATOM   3445   HA   PRO   540   8.633   −12.008   0.624   0.00   0.00   0.053   0.00   0.00       ATOM   3446   CD   PRO   540   11.761   −11.845   0.336   0.00   0.00   0.105   12.77   4.00       ATOM   3447   HD1   PRO   540   12.499   −11.415   −0.341   0.00   0.00   0.053   0.00   0.00       ATOM   3448   HD2   PRO   540   11.944   −12.902   0.530   0.00   0.00   0.053   0.00   0.00       ATOM   3449   C   PRO   540   8.857   −9.983   0.013   0.00   0.00   0.396   9.82   4.00       ATOM   3450   O   PRO   540   9.441   −9.505   −0.957   0.00   0.00   −0.396   8.17   −17.40       ATOM   3451   CB   PRO   540   10.119   −11.161   1.914   0.00   0.00   −0.106   12.77   4.00       ATOM   3452   HB1   PRO   540   9.861   −12.077   2.445   0.00   0.00   0.053   0.00   0.00       ATOM   3453   HB2   PRO   540   9.697   −10.267   2.373   0.00   0.00   0.053   0.00   0.00       ATOM   3454   CG   PRO   540   11.612   −11.037   1.620   0.00   0.00   −0.106   12.77   4.00       ATOM   3455   HG1   PRO   540   12.211   −11.445   2.434   0.00   0.00   0.053   0.00   0.00       ATOM   3456   HG2   PRO   540   11.904   −9.995   1.486   0.00   0.00   0.053   0.00   0.00       ATOM   3457   N   PRO   541   7.809   −9.385   0.595   0.00   0.00   −0.422   9.00   −17.40       ATOM   3458   CA   PRO   541   7.139   −8.226   0.036   0.00   0.00   0.158   9.40   4.00       ATOM   3459   HA   PRO   541   6.414   −8.584   −0.695   0.00   0.00   0.053   0.00   0.00       ATOM   3460   CD   PRO   541   7.567   −9.460   2.032   0.00   0.00   0.105   12.77   4.00       ATOM   3461   HD1   PRO   541   8.536   −9.654   2.493   0.00   0.00   0.053   0.00   0.00       ATOM   3462   HD2   PRO   541   6.862   −10.279   2.178   0.00   0.00   0.053   0.00   0.00       ATOM   3463   C   PRO   541   7.993   −7.223   −0.664   0.00   0.00   0.396   9.82   4.00       ATOM   3464   O   PRO   541   8.879   −6.615   −0.062   0.00   0.00   −0.396   8.17   −17.40       ATOM   3465   CB   PRO   541   6.303   −7.605   1.156   0.00   0.00   −0.106   12.77   4.00       ATOM   3466   HB1   PRO   541   5.266   −7.937   1.098   0.00   0.00   0.053   0.00   0.00       ATOM   3467   HB2   PRO   541   6.312   −6.517   1.091   0.00   0.00   0.053   0.00   0.00       ATOM   3468   CG   PRO   541   6.983   −8.100   2.438   0.00   0.00   −0.106   12.77   4.00       ATOM   3469   HG1   PRO   541   6.262   −8.197   3.250   0.00   0.00   0.053   0.00   0.00       ATOM   3470   HG2   PRO   541   7.760   −7.407   2.760   0.00   0.00   0.053   0.00   0.00       ATOM   3471   N   LYS   542   7.687   −7.049   −1.961   0.00   0.00   −0.650   9.00   −17.40       ATOM   3472   HN   LYS   542   6.865   −7.555   −2.319   0.00   0.00   0.439   0.00   0.00       ATOM   3473   CA   LYS   542   8.396   −6.228   −2.888   0.00   0.00   0.158   9.40   4.00       ATOM   3474   HA   LYS   542   9.459   −6.466   −2.910   0.00   0.00   0.053   0.00   0.00       ATOM   3475   C   LYS   542   8.280   −4.777   −2.548   0.00   0.00   0.396   9.82   4.00       ATOM   3476   O   LYS   542   9.266   −4.049   −2.623   0.00   0.00   −0.396   8.17   −17.40       ATOM   3477   CB   LYS   542   7.869   −6.388   −4.323   0.00   0.00   −0.106   12.77   4.00       ATOM   3478   HB1   LYS   542   6.817   −6.122   −4.427   0.00   0.00   0.053   0.00   0.00       ATOM   3479   HB2   LYS   542   7.949   −7.408   −4.699   0.00   0.00   0.053   0.00   0.00       ATOM   3480   CG   LYS   542   8.611   −5.520   −5.337   0.00   0.00   −0.106   12.77   4.00       ATOM   3481   HG1   LYS   542   9.682   −5.649   −5.181   0.00   0.00   0.053   0.00   0.00       ATOM   3482   HG2   LYS   542   8.323   −4.481   −5.175   0.00   0.00   0.053   0.00   0.00       ATOM   3483   CD   LYS   542   8.308   −5.866   −6.795   0.00   0.00   −0.106   12.77   4.00       ATOM   3484   HD1   LYS   542   8.213   −6.937   −6.973   0.00   0.00   0.053   0.00   0.00       ATOM   3485   HD2   LYS   542   9.077   −5.525   −7.488   0.00   0.00   0.053   0.00   0.00       ATOM   3486   CE   LYS   542   7.004   −5.253   −7.303   0.00   0.00   0.099   12.77   4.00       ATOM   3487   HE1   LYS   542   6.162   −5.644   −6.732   0.00   0.00   0.053   0.00   0.00       ATOM   3488   HE2   LYS   542   6.863   −5.498   −8.356   0.00   0.00   0.053   0.00   0.00       ATOM   3489   NZ   LYS   542   7.045   −3.782   −7.153   0.00   0.00   −0.045   13.25   −39.20       ATOM   3490   HZ1   LYS   542   6.163   −3.377   −7.497   0.00   0.00   0.280   0.00   0.00       ATOM   3491   HZ2   LYS   542   7.168   −3.541   −6.159   0.00   0.00   0.280   0.00   0.00       ATOM   3492   HZ3   LYS   542   7.833   −3.403   −7.698   0.00   0.00   0.280   0.00   0.00       ATOM   3493   N   SER   543   7.078   −4.317   −2.154   0.00   0.00   −0.650   9.00   −17.40       ATOM   3494   HN   SER   543   6.306   −4.979   −1.988   0.00   0.00   0.439   0.00   0.00       ATOM   3495   CA   SER   543   6.864   −2.910   −1.963   0.00   0.00   0.158   9.40   4.00       ATOM   3496   HA   SER   543   7.066   −2.362   −2.883   0.00   0.00   0.053   0.00   0.00       ATOM   3497   C   SER   543   7.768   −2.378   −0.892   0.00   0.00   0.396   9.82   4.00       ATOM   3498   O   SER   543   8.414   −1.348   −1.075   0.00   0.00   −0.396   8.17   −17.40       ATOM   3499   CB   SER   543   5.422   −2.581   −1.538   0.00   0.00   0.007   12.77   4.00       ATOM   3500   HB1   SER   543   5.187   −3.076   −0.596   0.00   0.00   0.053   0.00   0.00       ATOM   3501   HB2   SER   543   4.720   −2.921   −2.299   0.00   0.00   0.053   0.00   0.00       ATOM   3502   OG   SER   543   5.271   −1.179   −1.369   0.00   0.00   −0.537   11.04   −17.40       ATOM   3503   HG   SER   543   6.193   −0.724   −1.431   0.00   0.00   0.424   0.00   0.00       ATOM   3504   N   SER   544   7.844   −3.074   0.256   0.00   0.00   −0.650   9.00   −17.40       ATOM   3505   HN   SER   544   7.335   −3.966   0.340   0.00   0.00   0.439   0.00   0.00       ATOM   3506   CA   SER   544   8.619   −2.600   1.367   0.00   0.00   0.158   9.40   4.00       ATOM   3507   HA   SER   544   8.314   −1.587   1.627   0.00   0.00   0.053   0.00   0.00       ATOM   3508   C   SER   544   10.071   −2.595   1.010   0.00   0.00   0.396   9.82   4.00       ATOM   3509   O   SER   544   10.810   −1.698   1.409   0.00   0.00   −0.396   8.17   −17.40       ATOM   3510   CB   SER   544   8.455   −3.475   2.622   0.00   0.00   0.007   12.77   4.00       ATOM   3511   HB1   SER   544   7.401   −3.560   2.886   0.00   0.00   0.053   0.00   0.00       ATOM   3512   HB2   SER   544   8.992   −3.033   3.461   0.00   0.00   0.053   0.00   0.00       ATOM   3513   OG   SER   544   8.972   −4.776   2.383   0.00   0.00   −0.537   11.04   −17.40       ATOM   3514   HG   SER   544   8.208   −5.401   2.090   0.00   0.00   0.424   0.00   0.00       ATOM   3515   N   LYS   545   10.522   −3.606   0.246   0.00   0.00   −0.650   9.00   −17.40       ATOM   3516   HN   LYS   545   9.865   −4.312   −0.115   0.00   0.00   0.439   0.00   0.00       ATOM   3517   CA   LYS   545   11.917   −3.700   −0.066   0.00   0.00   0.158   9.40   4.00       ATOM   3518   HA   LYS   545   12.490   −3.726   0.861   0.00   0.00   0.053   0.00   0.00       ATOM   3519   C   LYS   545   12.321   −2.509   −0.877   0.00   0.00   0.396   9.82   4.00       ATOM   3520   O   LYS   545   13.400   −1.954   −0.681   0.00   0.00   −0.396   8.17   −17.40       ATOM   3521   CB   LYS   545   12.290   −4.940   −0.898   0.00   0.00   −0.106   12.77   4.00       ATOM   3522   HB1   LYS   545   11.766   −5.845   −0.590   0.00   0.00   0.053   0.00   0.00       ATOM   3523   HB2   LYS   545   13.349   −5.195   −0.850   0.00   0.00   0.053   0.00   0.00       ATOM   3524   CG   LYS   545   11.984   −4.791   −2.390   0.00   0.00   −0.106   12.77   4.00       ATOM   3525   HG1   LYS   545   12.259   −3.816   −2.792   0.00   0.00   0.053   0.00   0.00       ATOM   3526   HG2   LYS   545   10.928   −4.914   −2.629   0.00   0.00   0.053   0.00   0.00       ATOM   3527   CD   LYS   545   12.716   −5.809   −3.263   0.00   0.00   −0.106   12.77   4.00       ATOM   3528   HD1   LYS   545   12.166   −6.750   −3.229   0.00   0.00   0.053   0.00   0.00       ATOM   3529   HD2   LYS   545   13.723   −5.940   −2.867   0.00   0.00   0.053   0.00   0.00       ATOM   3530   CE   LYS   545   12.840   −5.392   −4.730   0.00   0.00   0.099   12.77   4.00       ATOM   3531   HE1   LYS   545   13.396   −6.141   −5.293   0.00   0.00   0.053   0.00   0.00       ATOM   3532   HE2   LYS   545   13.363   −4.439   −4.812   0.00   0.00   0.053   0.00   0.00       ATOM   3533   NZ   LYS   545   11.503   −5.246   −5.339   0.00   0.00   −0.045   13.25   −39.20       ATOM   3534   HZ1   LYS   545   11.603   −4.965   −6.325   0.00   0.00   0.280   0.00   0.00       ATOM   3535   HZ2   LYS   545   11.002   −6.144   −5.287   0.00   0.00   0.280   0.00   0.00       ATOM   3536   HZ3   LYS   545   10.970   −4.526   −4.830   0.00   0.00   0.280   0.00   0.00       ATOM   3537   N   ASN   546   11.445   −2.085   −1.806   0.00   0.00   −0.650   9.00   −17.40       ATOM   3538   HN   ASN   546   10.536   −2.565   −1.874   0.00   0.00   0.439   0.00   0.00       ATOM   3539   CA   ASN   546   11.709   −1.000   −2.708   0.00   0.00   0.158   9.40   4.00       ATOM   3540   HA   ASN   546   12.623   −1.215   −3.261   0.00   0.00   0.053   0.00   0.00       ATOM   3541   C   ASN   546   11.873   0.260   −1.917   0.00   0.00   0.396   9.82   4.00       ATOM   3542   O   ASN   546   12.584   1.177   −2.326   0.00   0.00   −0.396   8.17   −17.40       ATOM   3543   CB   ASN   546   10.560   −0.762   −3.703   0.00   0.00   −0.106   12.77   4.00       ATOM   3544   HB1   ASN   546   10.781   0.146   −4.265   0.00   0.00   0.053   0.00   0.00       ATOM   3545   HB2   ASN   546   9.637   −0.650   −3.134   0.00   0.00   0.053   0.00   0.00       ATOM   3546   CG   ASN   546   10.481   −1.965   −4.630   0.00   0.00   0.396   9.82   4.00       ATOM   3547   OD1   ASN   546   11.491   −2.427   −5.160   0.00   0.00   −0.396   8.17   −17.40       ATOM   3548   ND2   ASN   546   9.244   −2.497   −4.826   0.00   0.00   −0.879   13.25   −17.40       ATOM   3549   HD21   ASN   546   8.424   −2.079   −4.363   0.00   0.00   0.439   0.00   0.00       ATOM   3550   HD22   ASN   546   9.127   −3.317   −5.438   0.00   0.00   0.439   0.00   0.00       ATOM   3551   N   THR   547   11.192   0.338   −0.765   0.00   0.00   −0.650   9.00   −17.40       ATOM   3552   HN   THR   547   10.625   −0.468   −0.467   0.00   0.00   0.439   0.00   0.00       ATOM   3553   CA   THR   547   11.226   1.504   0.065   0.00   0.00   0.158   9.40   4.00       ATOM   3554   HA   THR   547   10.870   2.369   −0.495   0.00   0.00   0.053   0.00   0.00       ATOM   3555   C   THR   547   12.629   1.763   0.524   0.00   0.00   0.396   9.82   4.00       ATOM   3556   O   THR   547   12.991   2.916   0.752   0.00   0.00   −0.396   8.17   −17.40       ATOM   3557   CB   THR   547   10.379   1.364   1.296   0.00   0.00   0.060   9.40   4.00       ATOM   3558   HB   THR   547   10.739   0.511   1.871   0.00   0.00   0.053   0.00   0.00       ATOM   3559   OG1   THR   547   9.025   1.136   0.938   0.00   0.00   −0.537   11.04   −17.40       ATOM   3560   HG1   THR   547   8.541   2.039   0.831   0.00   0.00   0.424   0.00   0.00       ATOM   3561   CG2   THR   547   10.499   2.655   2.125   0.00   0.00   −0.159   16.15   4.00       ATOM   3562   HG21   THR   547   9.888   2.568   3.024   0.00   0.00   0.053   0.00   0.00       ATOM   3563   HG22   THR   547   11.540   2.811   2.407   0.00   0.00   0.053   0.00   0.00       ATOM   3564   HG23   THR   547   10.154   3.502   1.532   0.00   0.00   0.053   0.00   0.00       ATOM   3565   N   ASP   548   13.466   0.715   0.679   0.00   0.00   −0.650   9.00   −17.40       ATOM   3566   HN   ASP   548   13.166   −0.238   0.428   0.00   0.00   0.439   0.00   0.00       ATOM   3567   CA   ASP   548   14.786   0.956   1.202   0.00   0.00   0.158   9.40   4.00       ATOM   3568   HA   ASP   548   14.711   1.386   2.201   0.00   0.00   0.053   0.00   0.00       ATOM   3569   C   ASP   548   15.516   1.909   0.306   0.00   0.00   0.396   9.82   4.00       ATOM   3570   O   ASP   548   15.231   2.023   −0.886   0.00   0.00   −0.396   8.17   −17.40       ATOM   3571   CB   ASP   548   15.671   −0.296   1.377   0.00   0.00   −0.336   12.77   4.00       ATOM   3572   HB1   ASP   548   15.131   −1.076   1.913   0.00   0.00   0.053   0.00   0.00       ATOM   3573   HB2   ASP   548   16.572   −0.054   1.941   0.00   0.00   0.053   0.00   0.00       ATOM   3574   CG   ASP   548   16.090   −0.850   0.022   0.00   0.00   0.297   9.82   4.00       ATOM   3575   OD1   ASP   548   15.453   −0.502   −1.007   0.00   0.00   −0.534   8.17   −18.95       ATOM   3576   OD2   ASP   548   17.080   −1.629   0.004   0.00   0.00   −0.534   8.17   −18.95       ATOM   3577   N   PHE   549   16.485   2.644   0.889   0.00   0.00   −0.650   9.00   −17.40       ATOM   3578   HN   PHE   549   16.710   2.490   1.882   0.00   0.00   0.439   0.00   0.00       ATOM   3579   CA   PHE   549   17.207   3.636   0.147   0.00   0.00   0.158   9.40   4.00       ATOM   3580   HA   PHE   549   16.510   4.289   −0.378   0.00   0.00   0.053   0.00   0.00       ATOM   3581   C   PHE   549   18.099   2.977   −0.851   0.00   0.00   0.396   9.82   4.00       ATOM   3582   O   PHE   549   18.343   3.543   −1.918   0.00   0.00   −0.396   8.17   −17.40       ATOM   3583   CB   PHE   549   18.064   4.573   1.017   0.00   0.00   −0.106   12.77   4.00       ATOM   3584   HB1   PHE   549   17.452   5.004   1.810   0.00   0.00   0.053   0.00   0.00       ATOM   3585   HB2   PHE   549   18.472   5.377   0.404   0.00   0.00   0.053   0.00   0.00       ATOM   3586   CG   PHE   549   19.186   3.809   1.628   0.00   0.00   0.000   7.26   0.60       ATOM   3587   CD1   PHE   549   19.011   3.104   2.794   0.00   0.00   −0.127   10.80   0.60       ATOM   3588   HD1   PHE   549   18.035   3.096   3.280   0.00   0.00   0.127   0.00   0.00       ATOM   3589   CD2   PHE   549   20.425   3.814   1.027   0.00   0.00   −0.127   10.80   0.60       ATOM   3590   HD2   PHE   549   20.574   4.373   0.103   0.00   0.00   0.127   0.00   0.00       ATOM   3591   CE1   PHE   549   20.057   2.409   3.353   0.00   0.00   −0.127   10.80   0.60       ATOM   3592   HE1   PHE   549   19.910   1.852   4.278   0.00   0.00   0.127   0.00   0.00       ATOM   3593   CE2   PHE   549   21.475   3.121   1.580   0.00   0.00   −0.127   10.80   0.60       ATOM   3594   HE2   PHE   549   22.452   3.130   1.096   0.00   0.00   0.127   0.00   0.00       ATOM   3595   CZ   PHE   549   21.289   2.418   2.744   0.00   0.00   −0.127   10.80   0.60       ATOM   3596   HZ   PHE   549   22.119   1.866   3.186   0.00   0.00   0.127   0.00   0.00       ATOM   3597   N   PHE   550   18.601   1.764   −0.537   0.00   0.00   −0.650   9.00   −17.40       ATOM   3598   HN   PHE   550   18.323   1.304   0.342   0.00   0.00   0.439   0.00   0.00       ATOM   3599   CA   PHE   550   19.521   1.115   −1.426   0.00   0.00   0.158   9.40   4.00       ATOM   3600   HA   PHE   550   20.418   1.731   −1.489   0.00   0.00   0.053   0.00   0.00       ATOM   3601   C   PHE   550   18.863   0.993   −2.758   0.00   0.00   0.396   9.82   4.00       ATOM   3602   O   PHE   550   19.429   1.374   −3.781   0.00   0.00   −0.396   8.17   −17.40       ATOM   3603   CB   PHE   550   19.866   −0.328   −1.008   0.00   0.00   −0.106   12.77   4.00       ATOM   3604   HB1   PHE   550   20.434   −0.830   −1.791   0.00   0.00   0.053   0.00   0.00       ATOM   3605   HB2   PHE   550   18.958   −0.903   −0.823   0.00   0.00   0.053   0.00   0.00       ATOM   3606   CG   PHE   550   20.684   −0.334   0.238   0.00   0.00   0.000   7.26   0.60       ATOM   3607   CD1   PHE   550   22.042   −0.119   0.182   0.00   0.00   −0.127   10.80   0.60       ATOM   3608   HD1   PHE   550   22.519   0.066   −0.781   0.00   0.00   0.127   0.00   0.00       ATOM   3609   CD2   PHE   550   20.100   −0.577   1.461   0.00   0.00   −0.127   10.80   0.60       ATOM   3610   HD2   PHE   550   19.027   −0.757   1.520   0.00   0.00   0.127   0.00   0.00       ATOM   3611   CE1   PHE   550   22.805   −0.135   1.326   0.00   0.00   −0.127   10.80   0.60       ATOM   3612   HE1   PHE   550   23.879   0.041   1.267   0.00   0.00   0.127   0.00   0.00       ATOM   3613   CE2   PHE   550   20.858   −0.595   2.610   0.00   0.00   −0.127   10.80   0.60       ATOM   3614   HE2   PHE   550   20.384   −0.785   3.573   0.00   0.00   0.127   0.00   0.00       ATOM   3615   CZ   PHE   550   22.213   −0.373   2.543   0.00   0.00   −0.127   10.80   0.60       ATOM   3616   HZ   PHE   550   22.815   −0.386   3.451   0.00   0.00   0.127   0.00   0.00       ATOM   3617   N   ILE   551   17.644   0.437   −2.781   0.00   0.00   −0.650   9.00   −17.40       ATOM   3618   HN   ILE   551   17.200   0.120   −1.907   0.00   0.00   0.439   0.00   0.00       ATOM   3619   CA   ILE   551   16.966   0.288   −4.029   0.00   0.00   0.158   9.40   4.00       ATOM   3620   HA   ILE   551   17.634   −0.101   −4.797   0.00   0.00   0.053   0.00   0.00       ATOM   3621   C   ILE   551   16.433   1.592   −4.512   0.00   0.00   0.396   9.82   4.00       ATOM   3622   O   ILE   551   16.543   1.917   −5.692   0.00   0.00   −0.396   8.17   −17.40       ATOM   3623   CB   ILE   551   15.853   −0.708   −3.974   0.00   0.00   −0.053   9.40   4.00       ATOM   3624   HB   ILE   551   15.291   −0.551   −3.053   0.00   0.00   0.053   0.00   0.00       ATOM   3625   CG1   ILE   551   16.470   −2.109   −3.893   0.00   0.00   −0.106   12.77   4.00       ATOM   3626   HG11   ILE   551   17.122   −2.247   −4.755   0.00   0.00   0.053   0.00   0.00       ATOM   3627   HG12   ILE   551   15.662   −2.841   −3.903   0.00   0.00   0.053   0.00   0.00       ATOM   3628   CG2   ILE   551   14.944   −0.497   −5.197   0.00   0.00   −0.159   16.15   4.00       ATOM   3629   HG21   ILE   551   14.126   −1.217   −5.171   0.00   0.00   0.053   0.00   0.00       ATOM   3630   HG22   ILE   551   14.338   0.514   −5.178   0.00   0.00   0.053   0.00   0.00       ATOM   3631   HG23   ILE   551   15.523   −0.638   −6.110   0.00   0.00   0.053   0.00   0.00       ATOM   3632   CD1   ILE   551   17.304   −2.352   −2.634   0.00   0.00   −0.159   16.15   4.00       ATOM   3633   HD11   ILE   551   17.705   −3.365   −2.653   0.00   0.00   0.053   0.00   0.00       ATOM   3634   HD12   ILE   551   18.126   −1.637   −2.599   0.00   0.00   0.053   0.00   0.00       ATOM   3635   HD13   ILE   551   16.676   −2.227   −1.752   0.00   0.00   0.053   0.00   0.00       ATOM   3636   N   GLY   552   15.859   2.385   −3.596   0.00   0.00   −0.650   9.00   −17.40       ATOM   3637   HN   GLY   552   15.913   2.129   −2.600   0.00   0.00   0.439   0.00   0.00       ATOM   3638   CA   GLY   552   15.174   3.580   −3.978   0.00   0.00   0.105   9.40   4.00       ATOM   3639   HA1   GLY   552   14.684   4.086   −3.146   0.00   0.00   0.053   0.00   0.00       ATOM   3640   HA2   GLY   552   14.387   3.414   −4.714   0.00   0.00   0.053   0.00   0.00       ATOM   3641   C   GLY   552   16.065   4.608   −4.587   0.00   0.00   0.396   9.82   4.00       ATOM   3642   O   GLY   552   15.744   5.138   −5.650   0.00   0.00   −0.396   8.17   −17.40       ATOM   3643   N   LYS   553   17.224   4.899   −3.966   0.00   0.00   −0.650   9.00   −17.40       ATOM   3644   HN   LYS   553   17.577   4.317   −3.193   0.00   0.00   0.439   0.00   0.00       ATOM   3645   CA   LYS   553   17.949   6.050   −4.421   0.00   0.00   0.158   9.40   4.00       ATOM   3646   HA   LYS   553   18.792   6.121   −3.734   0.00   0.00   0.053   0.00   0.00       ATOM   3647   C   LYS   553   16.958   7.177   −4.303   0.00   0.00   0.396   9.82   4.00       ATOM   3648   O   LYS   553   16.037   7.107   −3.492   0.00   0.00   −0.396   8.17   −17.40       ATOM   3649   CB   LYS   553   18.397   5.986   −5.896   0.00   0.00   −0.106   12.77   4.00       ATOM   3650   HB1   LYS   553   18.824   6.954   −6.157   0.00   0.00   0.053   0.00   0.00       ATOM   3651   HB2   LYS   553   17.518   5.769   −6.503   0.00   0.00   0.053   0.00   0.00       ATOM   3652   CG   LYS   553   19.450   4.926   −6.238   0.00   0.00   −0.106   12.77   4.00       ATOM   3653   HG1   LYS   553   20.201   4.923   −5.448   0.00   0.00   0.053   0.00   0.00       ATOM   3654   HG2   LYS   553   19.900   5.189   −7.195   0.00   0.00   0.053   0.00   0.00       ATOM   3655   CD   LYS   553   18.903   3.504   −6.360   0.00   0.00   −0.106   12.77   4.00       ATOM   3656   HD1   LYS   553   17.994   3.438   −6.958   0.00   0.00   0.053   0.00   0.00       ATOM   3657   HD2   LYS   553   18.647   3.053   −5.401   0.00   0.00   0.053   0.00   0.00       ATOM   3658   CE   LYS   553   19.885   2.526   −7.013   0.00   0.00   0.099   12.77   4.00       ATOM   3659   HE1   LYS   553   19.518   1.505   −6.911   0.00   0.00   0.053   0.00   0.00       ATOM   3660   HE2   LYS   553   20.860   2.600   −6.532   0.00   0.00   0.053   0.00   0.00       ATOM   3661   NZ   LYS   553   20.033   2.842   −8.452   0.00   0.00   −0.045   13.25   −39.20       ATOM   3662   HZ1   LYS   553   20.694   2.180   −8.883   0.00   0.00   0.280   0.00   0.00       ATOM   3663   HZ2   LYS   553   19.117   2.764   −8.917   0.00   0.00   0.280   0.00   0.00       ATOM   3664   HZ3   LYS   553   20.390   3.802   −8.558   0.00   0.00   0.280   0.00   0.00       ATOM   3665   N   PRO   554   17.094   8.248   −5.015   0.00   0.00   −0.422   9.00   −17.40       ATOM   3666   CA   PRO   554   16.026   9.202   −4.911   0.00   0.00   0.158   9.40   4.00       ATOM   3667   HA   PRO   554   15.638   9.209   −3.893   0.00   0.00   0.053   0.00   0.00       ATOM   3668   CD   PRO   554   18.384   8.910   −5.115   0.00   0.00   0.105   12.77   4.00       ATOM   3669   HD1   PRO   554   18.958   8.274   −5.789   0.00   0.00   0.053   0.00   0.00       ATOM   3670   HD2   PRO   554   18.755   8.926   −4.090   0.00   0.00   0.053   0.00   0.00       ATOM   3671   C   PRO   554   14.921   8.831   −5.860   0.00   0.00   0.396   9.82   4.00       ATOM   3672   O   PRO   554   15.216   8.417   −6.979   0.00   0.00   −0.396   8.17   −17.40       ATOM   3673   CB   PRO   554   16.638   10.585   −5.151   0.00   0.00   −0.106   12.77   4.00       ATOM   3674   HB1   PRO   554   16.626   11.064   −4.172   0.00   0.00   0.053   0.00   0.00       ATOM   3675   HB2   PRO   554   15.977   11.054   −5.880   0.00   0.00   0.053   0.00   0.00       ATOM   3676   CG   PRO   554   18.051   10.295   −5.686   0.00   0.00   −0.106   12.77   4.00       ATOM   3677   HG1   PRO   554   18.759   11.050   −5.344   0.00   0.00   0.053   0.00   0.00       ATOM   3678   HG2   PRO   554   18.061   10.292   −6.776   0.00   0.00   0.053   0.00   0.00       ATOM   3679   N   THR   555   13.648   8.985   −5.437   0.00   0.00   −0.650   9.00   −17.40       ATOM   3680   HN   THR   555   13.507   9.371   −4.492   0.00   0.00   0.439   0.00   0.00       ATOM   3681   CA   THR   555   12.463   8.652   −6.202   0.00   0.00   0.158   9.40   4.00       ATOM   3682   HA   THR   555   12.769   8.520   −7.240   0.00   0.00   0.053   0.00   0.00       ATOM   3683   C   THR   555   11.490   9.800   −6.056   0.00   0.00   0.396   9.82   4.00       ATOM   3684   O   THR   555   11.620   10.518   −5.070   0.00   0.00   −0.396   8.17   −17.40       ATOM   3685   CB   THR   555   11.766   7.445   −5.635   0.00   0.00   0.060   9.40   4.00       ATOM   3686   HB   THR   555   11.604   7.569   −4.564   0.00   0.00   0.053   0.00   0.00       ATOM   3687   OG1   THR   555   12.589   6.294   −5.764   0.00   0.00   −0.537   11.04   −17.40       ATOM   3688   HG1   THR   555   12.002   5.472   −5.965   0.00   0.00   0.424   0.00   0.00       ATOM   3689   CG2   THR   555   10.403   7.246   −6.316   0.00   0.00   −0.159   16.15   4.00       ATOM   3690   HG21   THR   555   9.911   6.369   −5.895   0.00   0.00   0.053   0.00   0.00       ATOM   3691   HG22   THR   555   9.781   8.126   −6.150   0.00   0.00   0.053   0.00   0.00       ATOM   3692   HG23   THR   555   10.549   7.102   −7.387   0.00   0.00   0.053   0.00   0.00       ATOM   3693   N   LEU   556   10.491   9.980   −6.988   0.00   0.00   −0.650   9.00   −17.40       ATOM   3694   HN   LEU   556   10.371   9.267   −7.721   0.00   0.00   0.439   0.00   0.00       ATOM   3695   CA   LEU   556   9.590   11.138   −6.987   0.00   0.00   0.158   9.40   4.00       ATOM   3696   HA   LEU   556   9.460   11.572   −5.996   0.00   0.00   0.053   0.00   0.00       ATOM   3697   C   LEU   556   8.156   10.790   −7.493   0.00   0.00   0.396   9.82   4.00       ATOM   3698   O   LEU   556   7.980   9.709   −8.050   0.00   0.00   −0.396   8.17   −17.40       ATOM   3699   CB   LEU   556   10.157   12.202   −7.938   0.00   0.00   −0.106   12.77   4.00       ATOM   3700   HB1   LEU   556   9.658   13.165   −7.824   0.00   0.00   0.053   0.00   0.00       ATOM   3701   HB2   LEU   556   10.050   11.918   −8.985   0.00   0.00   0.053   0.00   0.00       ATOM   3702   CG   LEU   556   11.663   12.455   −7.701   0.00   0.00   −0.053   9.40   4.00       ATOM   3703   HG   LEU   556   12.239   11.530   −7.704   0.00   0.00   0.053   0.00   0.00       ATOM   3704   CD1   LEU   556   12.273   13.360   −8.782   0.00   0.00   −0.159   16.15   4.00       ATOM   3705   HD11   LEU   556   13.333   13.511   −8.575   0.00   0.00   0.053   0.00   0.00       ATOM   3706   HD12   LEU   556   12.157   12.889   −9.758   0.00   0.00   0.053   0.00   0.00       ATOM   3707   HD13   LEU   556   11.763   14.323   −8.781   0.00   0.00   0.053   0.00   0.00       ATOM   3708   CD2   LEU   556   11.930   12.966   −6.277   0.00   0.00   −0.159   16.15   4.00       ATOM   3709   HD21   LEU   556   12.999   13.133   −6.145   0.00   0.00   0.053   0.00   0.00       ATOM   3710   HD22   LEU   556   11.394   13.902   −6.120   0.00   0.00   0.053   0.00   0.00       ATOM   3711   HD23   LEU   556   11.587   12.226   −5.554   0.00   0.00   0.053   0.00   0.00       ATOM   3712   N   ARG   557   7.115   11.712   −7.357   0.00   0.00   −0.650   9.00   −17.40       ATOM   3713   HN   ARG   557   7.381   12.648   −7.020   0.00   0.00   0.439   0.00   0.00       ATOM   3714   CA   ARG   557   5.669   11.506   −7.639   0.00   0.00   0.158   9.40   4.00       ATOM   3715   HA   ARG   557   5.574   10.620   −8.266   0.00   0.00   0.053   0.00   0.00       ATOM   3716   C   ARG   557   4.954   12.652   −8.369   0.00   0.00   0.396   9.82   4.00       ATOM   3717   O   ARG   557   5.573   13.538   −8.954   0.00   0.00   −0.396   8.17   −17.40       ATOM   3718   CB   ARG   557   4.778   11.470   −6.393   0.00   0.00   −0.106   12.77   4.00       ATOM   3719   HB1   ARG   557   3.760   11.670   −6.728   0.00   0.00   0.053   0.00   0.00       ATOM   3720   HB2   ARG   557   5.147   12.244   −5.720   0.00   0.00   0.053   0.00   0.00       ATOM   3721   CG   ARG   557   4.687   10.210   −5.550   0.00   0.00   −0.106   12.77   4.00       ATOM   3722   HG1   ARG   557   5.687   9.986   −5.178   0.00   0.00   0.053   0.00   0.00       ATOM   3723   HG2   ARG   557   4.317   9.408   −6.189   0.00   0.00   0.053   0.00   0.00       ATOM   3724   CD   ARG   557   3.718   10.488   −4.396   0.00   0.00   0.374   12.77   4.00       ATOM   3725   HD1   ARG   557   2.728   10.718   −4.789   0.00   0.00   0.053   0.00   0.00       ATOM   3726   HD2   ARG   557   4.072   11.335   −3.809   0.00   0.00   0.053   0.00   0.00       ATOM   3727   NE   ARG   557   3.623   9.296   −3.516   0.00   0.00   −0.819   9.00   −24.67       ATOM   3728   HE   ARG   557   3.562   8.351   −3.921   0.00   0.00   0.407   0.00   0.00       ATOM   3729   CZ   ARG   557   3.618   9.472   −2.164   0.00   0.00   0.796   6.95   4.00       ATOM   3730   NH1   ARG   557   3.862   10.712   −1.647   0.00   0.00   −0.746   9.00   −24.67       ATOM   3731   HH11   ARG   557   3.860   10.854   −0.627   0.00   0.00   0.407   0.00   0.00       ATOM   3732   HH12   ARG   557   4.048   11.505   −2.277   0.00   0.00   0.407   0.00   0.00       ATOM   3733   NH2   ARG   557   3.374   8.416   −1.333   0.00   0.00   −0.746   9.00   −24.67       ATOM   3734   HH21   ARG   557   3.371   8.554   −0.312   0.00   0.00   0.407   0.00   0.00       ATOM   3735   HH22   ARG   557   3.193   7.482   −1.727   0.00   0.00   0.407   0.00   0.00       ATOM   3736   N   GLU   558   3.571   12.607   −8.333   0.00   0.00   −0.650   9.00   −17.40       ATOM   3737   HN   GLU   558   3.164   11.797   −7.843   0.00   0.00   0.439   0.00   0.00       ATOM   3738   CA   GLU   558   2.607   13.556   −8.898   0.00   0.00   0.158   9.40   4.00       ATOM   3739   HA   GLU   558   3.101   14.487   −9.177   0.00   0.00   0.053   0.00   0.00       ATOM   3740   C   GLU   558   1.518   13.880   −7.890   0.00   0.00   0.396   9.82   4.00       ATOM   3741   O   GLU   558   1.129   13.032   −7.088   0.00   0.00   −0.396   8.17   −17.40       ATOM   3742   CB   GLU   558   1.910   13.049   −10.170   0.00   0.00   −0.106   12.77   4.00       ATOM   3743   HB1   GLU   558   0.989   13.588   −10.395   0.00   0.00   0.053   0.00   0.00       ATOM   3744   HB2   GLU   558   1.630   11.997   −10.112   0.00   0.00   0.053   0.00   0.00       ATOM   3745   CG   GLU   558   2.781   13.177   −11.421   0.00   0.00   −0.336   12.77   4.00       ATOM   3746   HG1   GLU   558   3.025   14.230   −11.564   0.00   0.00   0.053   0.00   0.00       ATOM   3747   HG2   GLU   558   2.217   12.796   −12.273   0.00   0.00   0.053   0.00   0.00       ATOM   3748   CD   GLU   558   4.046   12.360   −11.210   − 0.00   0.00   0.297   9.82   4.00       ATOM   3749   OE1   GLU   558   3.929   11.167   −10.823   0.00   0.00   −0.534   8.17   −18.95       ATOM   3750   OE2   GLU   558   5.152   12.925   −11.428   0.00   0.00   −0.534   8.17   −18.95       ATOM   3751   N   LEU   559   0.975   15.124   −7.976   0.00   0.00   −0.650   9.00   −17.40       ATOM   3752   HN   LEU   559   1.243   15.663   −8.812   0.00   0.00   0.439   0.00   0.00       ATOM   3753   CA   LEU   559   0.073   15.804   −7.063   0.00   0.00   0.158   9.40   4.00       ATOM   3754   HA   LEU   559   0.557   15.851   −6.088   0.00   0.00   0.053   0.00   0.00       ATOM   3755   C   LEU   559   −1.274   15.155   −6.857   0.00   0.00   0.396   9.82   4.00       ATOM   3756   O   LEU   559   −1.655   14.915   −5.711   0.00   0.00   −0.396   8.17   −17.40       ATOM   3757   CB   LEU   559   −0.123   17.261   −7.516   0.00   0.00   −0.106   12.77   4.00       ATOM   3758   HB1   LEU   559   −0.550   17.237   −8.518   0.00   0.00   0.053   0.00   0.00       ATOM   3759   HB2   LEU   559   0.856   17.739   −7.512   0.00   0.00   0.053   0.00   0.00       ATOM   3760   CG   LEU   559   −1.045   18.151   −6.671   0.00   0.00   −0.053   9.40   4.00       ATOM   3761   HG   LEU   559   −2.060   17.757   −6.634   0.00   0.00   0.053   0.00   0.00       ATOM   3762   CD1   LEU   559   −0.548   18.266   −5.221   0.00   0.00   −0.159   16.15   4.00       ATOM   3763   HD11   LEU   559   −1.226   18.904   −4.654   0.00   0.00   0.053   0.00   0.00       ATOM   3764   HD12   LEU   559   −0.517   17.275   −4.767   0.00   0.00   0.053   0.00   0.00       ATOM   3765   HD13   LEU   559   0.452   18.701   −5.212   0.00   0.00   0.053   0.00   0.00       ATOM   3766   CD2   LEU   559   −1.181   19.532   −7.334   0.00   0.00   −0.159   16.15   4.00       ATOM   3767   HD21   LEU   559   −1.836   20.162   −6.732   0.00   0.00   0.053   0.00   0.00       ATOM   3768   HD22   LEU   559   −0.198   19.998   −7.409   0.00   0.00   0.053   0.00   0.00       ATOM   3769   HD23   LEU   559   −1.605   19.417   −8.331   0.00   0.00   0.053   0.00   0.00       ATOM   3770   N   THR   560   −2.054   14.846   −7.913   0.00   0.00   −0.650   9.00   −17.40       ATOM   3771   HN   THR   560   −1.769   15.046   −8.882   0.00   0.00   0.439   0.00   0.00       ATOM   3772   CA   THR   560   −3.313   14.218   −7.597   0.00   0.00   0.158   9.40   4.00       ATOM   3773   HA   THR   560   −3.368   14.187   −6.509   0.00   0.00   0.053   0.00   0.00       ATOM   3774   C   THR   560   −3.259   12.860   −8.210   0.00   0.00   0.396   9.82   4.00       ATOM   3775   O   THR   560   −2.557   12.648   −9.196   0.00   0.00   −0.396   8.17   −17.40       ATOM   3776   CB   THR   560   −4.557   14.872   −8.121   0.00   0.00   0.060   9.40   4.00       ATOM   3777   HB   THR   560   −4.417   15.952   −8.077   0.00   0.00   0.053   0.00   0.00       ATOM   3778   OG1   THR   560   −5.678   14.448   −7.359   0.00   0.00   −0.537   11.04   −17.40       ATOM   3779   HG1   THR   560   −6.239   15.268   −7.088   0.00   0.00   0.424   0.00   0.00       ATOM   3780   CG2   THR   560   −4.766   14.409   −9.568   0.00   0.00   −0.159   16.15   4.00       ATOM   3781   HG21   THR   560   −5.666   14.872   −9.972   0.00   0.00   0.053   0.00   0.00       ATOM   3782   HG22   THR   560   −3.906   14.701   −10.171   0.00   0.00   0.053   0.00   0.00       ATOM   3783   HG23   THR   560   −4.874   13.325   −9.591   0.00   0.00   0.053   0.00   0.00       ATOM   3784   N   SER   561   −4.012   11.905   −7.632   0.00   0.00   −0.650   9.00   −17.40       ATOM   3785   HN   SER   561   −4.655   12.169   −6.872   0.00   0.00   0.439   0.00   0.00       ATOM   3786   CA   SER   561   −3.948   10.530   −8.041   0.00   0.00   0.158   9.40   4.00       ATOM   3787   HA   SER   561   −2.930   10.142   −8.075   0.00   0.00   0.053   0.00   0.00       ATOM   3788   C   SER   561   −4.514   10.298   −9.405   0.00   0.00   0.396   9.82   4.00       ATOM   3789   O   SER   561   −5.589   10.786   −9.746   0.00   0.00   −0.396   8.17   −17.40       ATOM   3790   CB   SER   561   −4.695   9.585   −7.089   0.00   0.00   0.007   12.77   4.00       ATOM   3791   HB1   SER   561   −4.285   9.660   −6.082   0.00   0.00   0.053   0.00   0.00       ATOM   3792   HB2   SER   561   −4.600   8.553   −7.427   0.00   0.00   0.053   0.00   0.00       ATOM   3793   OG   SER   561   −6.073   9.920   −7.042   0.00   0.00   −0.537   11.04   −17.40       ATOM   3794   HG   SER   561   −6.178   10.945   −7.034   0.00   0.00   0.424   0.00   0.00       ATOM   3795   N   GLN   562   −3.749   9.542   −10.223   0.00   0.00   −0.650   9.00   −17.40       ATOM   3796   HN   GLN   562   −2.824   9.254   −9.873   0.00   0.00   0.439   0.00   0.00       ATOM   3797   CA   GLN   562   −4.120   9.108   −11.539   0.00   0.00   0.158   9.40   4.00       ATOM   3798   HA   GLN   562   −4.546   9.939   −12.101   0.00   0.00   0.053   0.00   0.00       ATOM   3799   C   GLN   562   −5.133   8.015   −11.452   0.00   0.00   0.396   9.82   4.00       ATOM   3800   O   GLN   562   −5.975   7.875   −12.335   0.00   0.00   −0.396   8.17   −17.40       ATOM   3801   CB   GLN   562   −2.945   8.579   −12.384   0.00   0.00   −0.106   12.77   4.00       ATOM   3802   HB1   GLN   562   −3.339   7.861   −13.103   0.00   0.00   0.053   0.00   0.00       ATOM   3803   HB2   GLN   562   −2.232   8.101   −11.713   0.00   0.00   0.053   0.00   0.00       ATOM   3804   CG   GLN   562   −2.187   9.652   −13.173   0.00   0.00   −0.106   12.77   4.00       ATOM   3805   HG1   GLN   562   −2.869   10.290   −13.735   0.00   0.00   0.053   0.00   0.00       ATOM   3806   HG2   GLN   562   −1.494   9.206   −13.886   0.00   0.00   0.053   0.00   0.00       ATOM   3807   CD   GLN   562   −1.378   10.551   −12.252   0.00   0.00   0.396   9.82   4.00       ATOM   3808   OE1   GLN   562   −1.857   11.041   −11.231   0.00   0.00   −0.396   8.17   −17.40       ATOM   3809   NE2   GLN   562   −0.100   10.799   −12.645   0.00   0.00   −0.879   13.25   −17.40       ATOM   3810   HE21   GLN   562   0.266   10.370   −13.507   0.00   0.00   0.439   0.00   0.00       ATOM   3811   HE22   GLN   562   0.502   11.416   −12.081   0.00   0.00   0.439   0.00   0.00       ATOM   3812   N   HIS   563   −5.070   7.151   −10.424   0.00   0.00   −0.650   9.00   −17.40       ATOM   3813   HN   HIS   563   −4.348   7.194   −9.690   0.00   0.00   0.439   0.00   0.00       ATOM   3814   CA   HIS   563   −6.103   6.170   −10.452   0.00   0.00   0.158   9.40   4.00       ATOM   3815   HA   HIS   563   −7.011   6.512   −10.948   0.00   0.00   0.053   0.00   0.00       ATOM   3816   C   HIS   563   −6.538   5.730   −9.096   0.00   0.00   0.396   9.82   4.00       ATOM   3817   O   HIS   563   −5.947   6.012   −8.054   0.00   0.00   −0.396   8.17   −17.40       ATOM   3818   CB   HIS   563   −5.882   4.993   −11.416   0.00   0.00   −0.106   12.77   4.00       ATOM   3819   HB1   HIS   563   −6.052   5.373   −12.423   0.00   0.00   0.053   0.00   0.00       ATOM   3820   HB2   HIS   563   −6.603   4.222   −11.145   0.00   0.00   0.053   0.00   0.00       ATOM   3821   CG   HIS   563   −4.558   4.306   −11.463   0.00   0.00   0.241   7.26   0.60       ATOM   3822   ND1   HIS   563   −4.112   3.392   −10.539   0.00   0.00   −0.481   9.25   −17.40       ATOM   3823   CD2   HIS   563   −3.601   4.362   −12.430   0.00   0.00   −0.177   10.80   0.60       ATOM   3824   HD2   HIS   563   −3.646   5.000   −13.313   0.00   0.00   0.127   0.00   0.00       ATOM   3825   CE1   HIS   563   −2.919   2.938   −10.992   0.00   0.00   0.064   10.80   0.60       ATOM   3826   HE1   HIS   563   −2.317   2.193   −10.471   0.00   0.00   0.127   0.00   0.00       ATOM   3827   NE2   HIS   563   −2.565   3.497   −12.135   0.00   0.00   −0.292   9.25   −17.40       ATOM   3828   HE2   HIS   563   −1.710   3.327   −12.683   0.00   0.00   0.393   0.00   0.00       ATOM   3829   N   PRO   564   −7.690   5.120   −9.185   0.00   0.00   −0.422   9.00   −17.40       ATOM   3830   CA   PRO   564   −8.398   4.641   −8.031   0.00   0.00   0.158   9.40   4.00       ATOM   3331   HA   PRO   564   −8.388   5.436   −7.285   0.00   0.00   0.053   0.00   0.00       ATOM   3832   CD   PRO   564   −8.610   5.546   −10.231   0.00   0.00   0.105   12.77   4.00       ATOM   3833   HD1   PRO   564   −8.461   4.859   −11.064   0.00   0.00   0.053   0.00   0.00       ATOM   3834   HD2   PRO   564   −8.334   6.571   −10.479   0.00   0.00   0.053   0.00   0.00       ATOM   3835   C   PRO   564   −7.863   3.424   −7.363   0.00   0.00   0.396   9.82   4.00       ATOM   3836   O   PRO   564   −7.559   2.442   −8.036   0.00   0.00   −0.396   8.17   −17.40       ATOM   3837   CB   PRO   564   −9.849   4.447   −8.475   0.00   0.00   −0.106   12.77   4.00       ATOM   3838   HB1   PRO   564   −10.538   4.660   −7.657   0.00   0.00   0.053   0.00   0.00       ATOM   3839   HB2   PRO   564   −10.022   3.422   −8.803   0.00   0.00   0.053   0.00   0.00       ATOM   3840   CG   PRO   564   −10.017   5.445   −9.629   0.00   0.00   −0.106   12.77   4.00       ATOM   3841   HG1   PRO   564   −10.367   6.410   −9.262   0.00   0.00   0.053   0.00   0.00       ATOM   3842   HG2   PRO   564   −10.741   5.080   −10.358   0.00   0.00   0.053   0.00   0.00       ATOM   3843   N   TYR   565   −7.782   3.478   −6.024   0.00   0.00   −0.650   9.00   −17.40       ATOM   3844   HN   TYR   565   −8.016   4.368   −5.562   0.00   0.00   0.439   0.00   0.00       ATOM   3845   CA   TYR   565   −7.391   2.378   −5.198   0.00   0.00   0.158   9.40   4.00       ATOM   3846   HA   TYR   565   −7.752   1.433   −5.604   0.00   0.00   0.053   0.00   0.00       ATOM   3847   C   TYR   565   −8.026   2.701   −3.891   0.00   0.00   0.396   9.82   4.00       ATOM   3848   O   TYR   565   −7.533   3.554   −3.159   0.00   0.00   −0.396   8.17   −17.40       ATOM   3849   CB   TYR   565   −5.863   2.355   −4.992   0.00   0.00   −0.106   12.77   4.00       ATOM   3850   HB1   TYR   565   −5.492   3.289   −4.570   0.00   0.00   0.053   0.00   0.00       ATOM   3851   HB2   TYR   565   −5.326   2.198   −5.927   0.00   0.00   0.053   0.00   0.00       ATOM   3852   CG   TYR   565   −5.439   1.267   −4.065   0.00   0.00   0.000   7.26   0.60       ATOM   3853   CD1   TYR   565   −5.442   1.466   −2.704   0.00   0.00   −0.127   10.80   0.60       ATOM   3854   HD1   TYR   565   −5.768   2.424   −2.299   0.00   0.00   0.127   0.00   0.00       ATOM   3855   CD2   TYR   565   −5.011   0.053   −4.552   0.00   0.00   −0.127   10.80   0.60       ATOM   3856   HD2   TYR   565   −4.991   −0.116   −5.629   0.00   0.00   0.127   0.00   0.00       ATOM   3857   CE1   TYR   565   −5.038   0.467   −1.849   0.00   0.00   −0.127   10.80   0.60       ATOM   3858   HE1   TYR   565   −5.050   0.637   −0.772   0.00   0.00   0.127   0.00   0.00       ATOM   3859   CE2   TYR   565   −4.608   −0.950   −3.703   0.00   0.00   −0.127   10.80   0.60       ATOM   3860   HE2   TYR   565   −4.280   −1.908   −4.106   0.00   0.00   0.127   0.00   0.00       ATOM   3861   CZ   TYR   565   −4.620   −0.743   −2.345   0.00   0.00   0.027   7.26   0.60       ATOM   3862   OH   TYR   565   −4.206   −1.767   −1.467   0.00   0.00   −0.451   10.94   −17.40       ATOM   3863   HH   TYR   565   −4.810   −1.769   −0.633   0.00   0.00   0.424   0.00   0.00       ATOM   3864   N   ALA   566   −9.142   2.038   −3.551   0.00   0.00   −0.650   9.00   −17.40       ATOM   3865   HN   ALA   566   −9.536   1.300   −4.152   0.00   0.00   0.439   0.00   0.00       ATOM   3866   CA   ALA   566   −9.758   2.405   −2.315   0.00   0.00   0.158   9.40   4.00       ATOM   3867   HA   ALA   566   −8.962   2.661   −1.616   0.00   0.00   0.053   0.00   0.00       ATOM   3868   C   ALA   566   −10.539   1.235   −1.842   0.00   0.00   0.396   9.82   4.00       ATOM   3869   O   ALA   566   −10.422   0.152   −2.404   0.00   0.00   −0.396   8.17   −17.40       ATOM   3870   CB   ALA   566   −10.716   3.591   −2.447   0.00   0.00   −0.159   16.15   4.00       ATOM   3871   HB1   ALA   566   −11.150   3.818   −1.473   0.00   0.00   0.053   0.00   0.00       ATOM   3872   HB2   ALA   566   −10.170   4.461   −2.813   0.00   0.00   0.053   0.00   0.00       ATOM   3873   HB3   ALA   566   −11.511   3.340   −3.149   0.00   0.00   0.053   0.00   0.00       ATOM   3874   N   GLU   567   −11.395   1.448   −0.826   0.00   0.00   −0.650   9.00   −17.40       ATOM   3875   HN   GLU   567   −11.544   2.415   −0.504   0.00   0.00   0.439   0.00   0.00       ATOM   3876   CA   GLU   567   −12.109   0.390   −0.171   0.00   0.00   0.158   9.40   4.00       ATOM   3877   HA   GLU   567   −11.422   −0.227   0.408   0.00   0.00   0.053   0.00   0.00       ATOM   3878   C   GLU   567   −12.793   −0.473   −1.179   0.00   0.00   0.396   9.82   4.00       ATOM   3879   O   GLU   567   −12.578   −1.682   −1.215   0.00   0.00   −0.396   8.17   −17.40       ATOM   3880   CB   GLU   567   −13.207   0.927   0.765   0.00   0.00   −0.106   12.77   4.00       ATOM   3881   HB1   GLU   567   −13.909   1.510   0.169   0.00   0.00   0.053   0.00   0.00       ATOM   3882   HB2   GLU   567   −12.734   1.552   1.523   0.00   0.00   0.053   0.00   0.00       ATOM   3883   CG   GLU   567   −14.005   −0.157   1.491   0.00   0.00   −0.336   12.77   4.00       ATOM   3884   HG1   GLU   567   −13.341   −0.628   2.216   0.00   0.00   0.053   0.00   0.00       ATOM   3885   HG2   GLU   567   −14.345   −0.875   0.744   0.00   0.00   0.053   0.00   0.00       ATOM   3886   CD   GLU   567   −15.184   0.519   2.182   0.00   0.00   0.297   9.82   4.00       ATOM   3887   OE1   GLU   567   −15.875   1.320   1.499   0.00   0.00   −0.534   8.17   −18.95       ATOM   3888   OE2   GLU   567   −15.410   0.249   3.392   0.00   0.00   −0.534   8.17   −18.95       ATOM   3889   N   VAL   568   −13.639   0.121   −2.032   0.00   0.00   −0.650   9.00   −17.40       ATOM   3890   HN   VAL   568   −13.777   1.141   −2.012   0.00   0.00   0.439   0.00   0.00       ATOM   3891   CA   VAL   568   −14.345   −0.695   −2.970   0.00   0.00   0.158   9.40   4.00       ATOM   3892   HA   VAL   568   −14.712   −1.600   −2.486   0.00   0.00   0.053   0.00   0.00       ATOM   3893   C   VAL   568   −13.445   −1.091   −4.098   0.00   0.00   0.396   9.82   4.00       ATOM   3894   O   VAL   568   −13.352   −2.268   −4.442   0.00   0.00   −0.396   8.17   −17.40       ATOM   3895   CB   VAL   568   −15.533   0.002   −3.565   0.00   0.00   −0.053   9.40   4.00       ATOM   3896   HB   VAL   568   −15.187   0.903   −4.072   0.00   0.00   0.053   0.00   0.00       ATOM   3897   CG1   VAL   568   −16.208   −0.953   −4.566   0.00   0.00   −0.159   16.15   4.00       ATOM   3898   HG11   VAL   568   −17.075   −0.463   −5.009   0.00   0.00   0.053   0.00   0.00       ATOM   3899   HG12   VAL   568   −15.500   −1.217   −5.351   0.00   0.00   0.053   0.00   0.00       ATOM   3900   HG13   VAL   568   −16.528   −1.857   −4.047   0.00   0.00   0.053   0.00   0.00       ATOM   3901   CG2   VAL   568   −16.457   0.455   −2.422   0.00   0.00   −0.159   16.15   4.00       ATOM   3902   HG21   VAL   568   −17.327   0.964   −2.837   0.00   0.00   0.053   0.00   0.00       ATOM   3903   HG22   VAL   568   −16.784   −0.415   −1.852   0.00   0.00   0.053   0.00   0.00       ATOM   3904   HG23   VAL   568   −15.916   1.137   −1.766   0.00   0.00   0.053   0.00   0.00       ATOM   3905   N   PHE   569   −12.735   −0.114   −4.694   0.00   0.00   −0.650   9.00   −17.40       ATOM   3906   HN   PHE   569   −12.725   0.834   −4.292   0.00   0.00   0.439   0.00   0.00       ATOM   3907   CA   PHE   569   −11.996   −0.393   −5.884   0.00   0.00   0.158   9.40   4.00       ATOM   3908   HA   PHE   569   −12.674   −0.839   −6.611   0.00   0.00   0.053   0.00   0.00       ATOM   3909   C   PHE   569   −10.861   −1.330   −5.692   0.00   0.00   0.396   9.82   4.00       ATOM   3910   O   PHE   569   −10.731   −2.262   −6.480   0.00   0.00   −0.396   8.17   −17.40       ATOM   3911   CB   PHE   569   −11.533   0.861   −6.631   0.00   0.00   −0.106   12.77   4.00       ATOM   3912   HB1   PHE   569   −10.749   0.631   −7.352   0.00   0.00   0.053   0.00   0.00       ATOM   3913   HB2   PHE   569   −11.135   1.610   −5.947   0.00   0.00   0.053   0.00   0.00       ATOM   3914   CG   PHE   569   −12.795   1.296   −7.281   0.00   0.00   0.000   7.26   0.60       ATOM   3915   CD1   PHE   569   −13.156   0.777   −8.502   0.00   0.00   −0.127   10.80   0.60       ATOM   3916   HD1   PHE   569   −12.506   0.054   −8.995   0.00   0.00   0.127   0.00   0.00       ATOM   3917   CD2   PHE   569   −13.632   2.187   −6.659   0.00   0.00   −0.127   10.80   0.60       ATOM   3918   HD2   PHE   569   −13.364   2.589   −5.682   0.00   0.00   0.127   0.00   0.00       ATOM   3919   CE1   PHE   569   −14.328   1.162   −9.106   0.00   0.00   −0.127   10.80   0.60       ATOM   3920   HE1   PHE   569   −14.602   0.750   −10.077   0.00   0.00   0.127   0.00   0.00       ATOM   3921   CE2   PHE   569   −14.806   2.577   −7.259   0.00   0.00   −0.127   10.80   0.60       ATOM   3922   HE2   PHE   569   −15.461   3.292   −6.761   0.00   0.00   0.127   0.00   0.00       ATOM   3923   CZ   PHE   569   −15.153   2.066   −8.486   0.00   0.00   −0.127   10.80   0.60       ATOM   3924   HZ   PHE   569   −16.081   2.378   −8.966   0.00   0.00   0.127   0.00   0.00       ATOM   3925   N   ILE   570   −10.054   −1.202   −4.615   0.00   0.00   −0.650   9.00   −17.40       ATOM   3926   HN   ILE   570   −10.257   −0.508   −3.882   0.00   0.00   0.439   0.00   0.00       ATOM   3927   CA   ILE   570   −8.900   −2.064   −4.520   0.00   0.00   0.158   9.40   4.00       ATOM   3928   HA   ILE   570   −8.327   −1.912   −5.434   0.00   0.00   0.053   0.00   0.00       ATOM   3929   C   ILE   570   −9.422   −3.452   −4.403   0.00   0.00   0.396   9.82   4.00       ATOM   3930   O   ILE   570   −8.710   −4.429   −4.622   0.00   0.00   −0.396   8.17   −17.40       ATOM   3931   CB   ILE   570   −8.024   −1.914   −3.301   0.00   0.00   −0.053   9.40   4.00       ATOM   3932   HB   ILE   570   −7.077   −2.412   −3.510   0.00   0.00   0.053   0.00   0.00       ATOM   3933   CG1   ILE   570   −8.549   −2.696   −2.074   0.00   0.00   −0.106   12.77   4.00       ATOM   3934   HG11   ILE   570   −7.876   −2.484   −1.243   0.00   0.00   0.053   0.00   0.00       ATOM   3935   HG12   ILE   570   −8.541   −3.754   −2.336   0.00   0.00   0.053   0.00   0.00       ATOM   3936   CG2   ILE   570   −7.818   −0.411   −3.056   0.00   0.00   −0.159   16.15   4.00       ATOM   3937   HG21   ILE   570   −7.187   −0.268   −2.179   0.00   0.00   0.053   0.00   0.00       ATOM   3938   HG22   ILE   570   −7.337   0.037   −3.926   0.00   0.00   0.053   0.00   0.00       ATOM   3939   HG23   ILE   570   −8.784   0.066   −2.890   0.00   0.00   0.053   0.00   0.00       ATOM   3940   CD1   ILE   570   −9.954   −2.393   −1.572   0.00   0.00   −0.159   16.15   4.00       ATOM   3941   HD11   ILE   570   −10.175   −3.021   −0.709   0.00   0.00   0.053   0.00   0.00       ATOM   3942   HD12   ILE   570   −10.019   −1.344   −1.284   0.00   0.00   0.053   0.00   0.00       ATOM   3943   HD13   ILE   570   −10.675   −2.597   −2.363   0.00   0.00   0.053   0.00   0.00       ATOM   3944   N   GLY   571   −10.703   −3.559   −4.031   0.00   0.00   −0.650   9.00   −17.40       ATOM   3945   HN   GLY   571   −11.269   −2.709   −3.897   0.00   0.00   0.439   0.00   0.00       ATOM   3946   CA   GLY   571   −11.287   −4.831   −3.820   0.00   0.00   0.105   9.40   4.00       ATOM   3947   HA1   GLY   571   −10.745   −5.613   −4.352   0.00   0.00   0.053   0.00   0.00       ATOM   3948   HA2   GLY   571   −12.320   −4.859   −4.166   0.00   0.00   0.053   0.00   0.00       ATOM   3949   C   GLY   571   −11.178   −4.965   −2.354   0.00   0.00   0.396   9.82   4.00       ATOM   3950   O   GLY   571   −10.077   −5.124   −1.829   0.00   0.00   −0.396   8.17   −17.40       ATOM   3951   N   ARG   572   −12.317   −4.873   −1.646   0.00   0.00   −0.650   9.00   −17.40       ATOM   3952   HN   ARG   572   −13.233   −4.750   −2.101   0.00   0.00   0.439   0.00   0.00       ATOM   3953   CA   ARG   572   −12.183   −4.956   −0.232   0.00   0.00   0.158   9.40   4.00       ATOM   3954   HA   ARG   572   −11.507   −4.162   0.085   0.00   0.00   0.053   0.00   0.00       ATOM   3955   C   ARG   572   −11.623   −6.302   0.094   0.00   0.00   0.351   9.82   4.00       ATOM   3956   HC   ARG   572   −11.911   −7.177   −0.488   0.00   0.00   0.046   0.00   0.00       ATOM   3957   O   ARG   572   −10.832   −6.407   1.030   0.00   0.00   −0.396   8.17   −17.40       ATOM   3958   CB   ARG   572   −13.448   −4.583   0.589   0.00   0.00   −0.106   12.77   4.00       ATOM   3959   HB1   ARG   572   −13.660   −3.532   0.394   0.00   0.00   0.053   0.00   0.00       ATOM   3960   HB2   ARG   572   −13.214   −4.758   1.639   0.00   0.00   0.053   0.00   0.00       ATOM   3961   CG   ARG   572   −14.750   −5.336   0.314   0.00   0.00   −0.106   12.77   4.00       ATOM   3962   HG1   ARG   572   −14.704   −6.393   0.577   0.00   0.00   0.053   0.00   0.00       ATOM   3963   HG2   ARG   572   −15.051   −5.315   −0.733   0.00   0.00   0.053   0.00   0.00       ATOM   3964   CD   ARG   572   −15.948   −4.783   1.086   0.00   0.00   0.374   12.77   4.00       ATOM   3965   HD1   ARG   572   −15.631   −4.656   2.121   0.00   0.00   0.053   0.00   0.00       ATOM   3966   HD2   ARG   572   −16.752   −5.514   0.996   0.00   0.00   0.053   0.00   0.00       ATOM   3967   NE   ARG   572   −16.312   −3.482   0.457   0.00   0.00   −0.819   9.00   −24.67       ATOM   3968   HE   ARG   572   −15.775   −3.134   −0.350   0.00   0.00   0.407   0.00   0.00       ATOM   3969   CZ   ARG   572   −17.355   −2.751   0.948   0.00   0.00   0.796   6.95   4.00       ATOM   3970   NH1   ARG   572   −18.058   −3.203   2.027   0.00   0.00   −0.746   9.00   −24.67       ATOM   3971   HH11   ARG   572   −18.845   −2.651   2.397   0.00   0.00   0.407   0.00   0.00       ATOM   3972   HH12   ARG   572   −17.802   −4.096   2.471   0.00   0.00   0.407   0.00   0.00       ATOM   3973   NH2   ARG   572   −17.693   −1.567   0.360   0.00   0.00   −0.746   9.00   −24.67       ATOM   3974   HH21   ARG   572   −18.480   −1.015   0.730   0.00   0.00   0.407   0.00   0.00       ATOM   3975   HH22   ARG   572   −17.161   −1.226   −0.453   0.00   0.00   0.407   0.00   0.00       ATOM   3976   N   VAL   578   −8.752   −5.496   4.776   0.00   0.00   −0.580   9.00   −17.40       ATOM   3977   HN2   VAL   578   −8.032   −5.037   5.353   0.00   0.00   0.249   0.00   0.00       ATOM   3978   HN1   VAL   578   −9.146   −6.262   5.340   0.00   0.00   0.249   0.00   0.00       ATOM   3979   CA   VAL   578   −9.680   −4.483   4.341   0.00   0.00   0.030   9.40   4.00       ATOM   3980   HA   VAL   578   −9.565   −4.236   3.286   0.00   0.00   0.053   0.00   0.00       ATOM   3981   C   VAL   578   −9.519   −3.195   5.093   0.00   0.00   0.396   9.82   4.00       ATOM   3982   O   VAL   578   −9.875   −2.130   4.588   0.00   0.00   −0.396   8.17   −17.40       ATOM   3983   CB   VAL   578   −11.111   −4.910   4.503   0.00   0.00   −0.053   9.40   4.00       ATOM   3984   HB   VAL   578   −11.293   −5.133   5.554   0.00   0.00   0.053   0.00   0.00       ATOM   3985   CG1   VAL   578   −12.025   −3.762   4.037   0.00   0.00   −0.159   16.15   4.00       ATOM   3986   HG11   VAL   578   −13.068   −4.059   4.149   0.00   0.00   0.053   0.00   0.00       ATOM   3987   HG12   VAL   578   −11.833   −2.876   4.642   0.00   0.00   0.053   0.00   0.00       ATOM   3988   HG13   VAL   578   −11.822   −3.538   2.990   0.00   0.00   0.053   0.00   0.00       ATOM   3989   CG2   VAL   578   −11.316   −6.226   3.730   0.00   0.00   −0.159   16.15   4.00       ATOM   3990   HG21   VAL   578   −12.351   −6.553   3.836   0.00   0.00   0.053   0.00   0.00       ATOM   3991   HG22   VAL   578   −11.092   −6.067   2.675   0.00   0.00   0.053   0.00   0.00       ATOM   3992   HG23   VAL   578   −10.651   −6.991   4.131   0.00   0.00   0.053   0.00   0.00       ATOM   3993   N   ASP   579   −9.013   −3.248   6.336   0.00   0.00   −0.650   9.00   −17.40       ATOM   3994   HN   ASP   579   −8.654   −4.137   6.714   0.00   0.00   0.439   0.00   0.00       ATOM   3995   CA   ASP   579   −8.977   −2.054   7.134   0.00   0.00   0.158   9.40   4.00       ATOM   3996   HA   ASP   579   −9.990   −1.690   7.308   0.00   0.00   0.053   0.00   0.00       ATOM   3997   C   ASP   579   −8.193   −0.989   6.430   0.00   0.00   0.396   9.82   4.00       ATOM   3998   O   ASP   579   −8.634   0.156   6.351   0.00   0.00   −0.396   8.17   −17.40       ATOM   3999   CB   ASP   579   −8.321   −2.272   8.508   0.00   0.00   −0.336   12.77   4.00       ATOM   4000   HB1   ASP   579   −7.252   −2.424   8.357   0.00   0.00   0.053   0.00   0.00       ATOM   4001   HB2   ASP   579   −8.773   −3.152   8.967   0.00   0.00   0.053   0.00   0.00       ATOM   4002   CG   ASP   579   −8.572   −1.033   9.360   0.00   0.00   0.297   9.82   4.00       ATOM   4003   OD1   ASP   579   −9.160   −0.055   8.826   0.00   0.00   −0.534   8.17   −18.95       ATOM   4004   OD2   ASP   579   −8.178   −1.048   10.557   0.00   0.00   −0.534   8.17   −18.95       ATOM   4005   N   LEU   580   −7.025   −1.341   5.867   0.00   0.00   −0.650   9.00   −17.40       ATOM   4006   HN   LEU   580   −6.724   −2.326   5.882   0.00   0.00   0.439   0.00   0.00       ATOM   4007   CA   LEU   580   −6.196   −0.350   5.246   0.00   0.00   0.158   9.40   4.00       ATOM   4008   HA   LEU   580   −5.920   0.408   5.980   0.00   0.00   0.053   0.00   0.00       ATOM   4009   C   LEU   580   −6.944   0.297   4.121   0.00   0.00   0.396   9.82   4.00       ATOM   4010   O   LEU   580   −6.917   1.519   3.977   0.00   0.00   −0.396   8.17   −17.40       ATOM   4011   CB   LEU   580   −4.891   −0.941   4.683   0.00   0.00   −0.106   12.77   4.00       ATOM   4012   HB1   LEU   580   −4.315   −0.230   4.091   0.00   0.00   0.053   0.00   0.00       ATOM   4013   HB2   LEU   580   −5.052   −1.797   4.028   0.00   0.00   0.053   0.00   0.00       ATOM   4014   CG   LEU   580   −3.925   −1.439   5.776   0.00   0.00   −0.053   9.40   4.00       ATOM   4015   HG   LEU   580   −3.081   −1.976   5.343   0.00   0.00   0.053   0.00   0.00       ATOM   4016   CD1   LEU   580   −3.360   −0.268   6.597   0.00   0.00   −0.159   16.15   4.00       ATOM   4017   HD11   LEU   580   −2.682   −0.652   7.360   0.00   0.00   0.053   0.00   0.00       ATOM   4018   HD12   LEU   580   −2.818   0.410   5.938   0.00   0.00   0.053   0.00   0.00       ATOM   4019   HD13   LEU   580   −4.179   0.269   7.076   0.00   0.00   0.053   0.00   0.00       ATOM   4020   CD2   LEU   580   −4.580   −2.512   6.662   0.00   0.00   −0.159   16.15   4.00       ATOM   4021   HD21   LEU   580   −3.870   −2.840   7.421   0.00   0.00   0.053   0.00   0.00       ATOM   4022   HD22   LEU   580   −5.463   −2.095   7.147   0.00   0.00   0.053   0.00   0.00       ATOM   4023   HD23   LEU   580   −4.872   −3.363   6.047   0.00   0.00   0.053   0.00   0.00       ATOM   4024   N   ASN   581   −7.656   −0.492   3.295   0.00   0.00   −0.650   9.00   −17.40       ATOM   4025   HN   ASN   581   −7.701   −1.512   3.435   0.00   0.00   0.439   0.00   0.00       ATOM   4026   CA   ASN   581   −8.348   0.143   2.215   0.00   0.00   0.158   9.40   4.00       ATOM   4027   HA   ASN   581   −7.614   0.690   1.623   0.00   0.00   0.053   0.00   0.00       ATOM   4028   C   ASN   581   −9.358   1.067   2.801   0.00   0.00   0.396   9.82   4.00       ATOM   4029   O   ASN   581   −9.577   2.164   2.290   0.00   0.00   −0.396   8.17   −17.40       ATOM   4030   CB   ASN   581   −9.043   −0.820   1.223   0.00   0.00   −0.106   12.77   4.00       ATOM   4031   HB1   ASN   581   −8.340   −1.519   0.769   0.00   0.00   0.053   0.00   0.00       ATOM   4032   HB2   ASN   581   −9.527   −0.287   0.405   0.00   0.00   0.053   0.00   0.00       ATOM   4033   CG   ASN   581   −10.120   −1.658   1.898   0.00   0.00   0.396   9.82   4.00       ATOM   4034   OD1   ASN   581   −9.918   −2.843   2.153   0.00   0.00   −0.396   8.17   −17.40       ATOM   4035   ND2   ASN   581   −11.299   −1.042   2.175   0.00   0.00   −0.879   13.25   −17.40       ATOM   4036   HD21   ASN   581   −11.426   −0.046   1.945   0.00   0.00   0.439   0.00   0.00       ATOM   4037   HD22   ASN   581   −12.065   −1.571   2.615   0.00   0.00   0.439   0.00   0.00       ATOM   4038   N   ASN   582   −9.999   0.644   3.904   0.00   0.00   −0.650   9.00   −17.40       ATOM   4039   HN   ASN   582   −9.776   −0.274   4.315   0.00   0.00   0.439   0.00   0.00       ATOM   4040   CA   ASN   582   −10.992   1.480   4.500   0.00   0.00   0.158   9.40   4.00       ATOM   4041   HA   ASN   582   −11.757   1.737   3.768   0.00   0.00   0.053   0.00   0.00       ATOM   4042   C   ASN   582   −10.368   2.745   5.008   0.00   0.00   0.396   9.82   4.00       ATOM   4043   O   ASN   582   −10.850   3.834   4.701   0.00   0.00   −0.396   8.17   −17.40       ATOM   4044   CB   ASN   582   −11.689   0.825   5.707   0.00   0.00   −0.106   12.77   4.00       ATOM   4045   HB1   ASN   582   −12.291   1.578   6.215   0.00   0.00   0.053   0.00   0.00       ATOM   4046   HB2   ASN   582   −10.928   0.434   6.382   0.00   0.00   0.053   0.00   0.00       ATOM   4047   CG   ASN   582   −12.576   −0.306   5.206   0.00   0.00   0.396   9.82   4.00       ATOM   4048   OD1   ASN   582   −13.022   −0.296   4.060   0.00   0.00   −0.396   8.17   −17.40       ATOM   4049   ND2   ASN   582   −12.851   −1.303   6.088   0.00   0.00   −0.879   13.25   −17.40       ATOM   4050   HD21   ASN   582   −12.457   −1.273   7.039   0.00   0.00   0.439   0.00   0.00       ATOM   4051   HD22   ASN   582   −13.454   −2.089   5.805   0.00   0.00   0.439   0.00   0.00       ATOM   4052   N   GLN   583   −9.320   2.635   5.854   0.00   0.00   −0.650   9.00   −17.40       ATOM   4053   HN   GLN   583   −8.955   1.701   6.090   0.00   0.00   0.439   0.00   0.00       ATOM   4054   CA   GLN   583   −8.706   3.801   6.430   0.00   0.00   0.158   9.40   4.00       ATOM   4055   HA   GLN   583   −9.498   4.494   6.713   0.00   0.00   0.053   0.00   0.00       ATOM   4056   C   GLN   583   −7.760   4.550   5.525   0.00   0.00   0.396   9.82   4.00       ATOM   4057   O   GLN   583   −7.947   5.741   5.282   0.00   0.00   −0.396   8.17   −17.40       ATOM   4058   CB   GLN   583   −7.920   3.472   7.711   0.00   0.00   −0.106   12.77   4.00       ATOM   4059   HB1   GLN   583   −7.357   4.317   8.106   0.00   0.00   0.053   0.00   0.00       ATOM   4060   HB2   GLN   583   −7.185   2.678   7.580   0.00   0.00   0.053   0.00   0.00       ATOM   4061   CG   GLN   583   −8.805   3.007   8.870   0.00   0.00   −0.106   12.77   4.00       ATOM   4062   HG1   GLN   583   −8.150   2.647   9.663   0.00   0.00   0.053   0.00   0.00       ATOM   4063   HG2   GLN   583   −9.447   2.209   8.497   0.00   0.00   0.053   0.00   0.00       ATOM   4064   CD   GLN   583   −9.626   4.203   9.334   0.00   0.00   0.396   9.82   4.00       ATOM   4065   OE1   GLN   583   −9.964   5.080   8.541   0.00   0.00   −0.396   8.17   −17.40       ATOM   4066   NE2   GLN   583   −9.952   4.246   10.653   0.00   0.00   −0.879   13.25   −17.40       ATOM   4067   HE21   GLN   583   −9.649   3.490   11.283   0.00   0.00   0.439   0.00   0.00       ATOM   4068   HE22   GLN   583   −10.502   5.035   11.022   0.00   0.00   0.439   0.00   0.00       ATOM   4069   N   GLU   584   −6.660   3.888   5.095   0.00   0.00   −0.650   9.00   −17.40       ATOM   4070   HN   GLU   584   −6.560   2.893   5.344   0.00   0.00   0.439   0.00   0.00       ATOM   4071   CA   GLU   584   −5.617   4.505   4.304   0.00   0.00   0.158   9.40   4.00       ATOM   4072   HA   GLU   584   −5.546   5.549   4.608   0.00   0.00   0.053   0.00   0.00       ATOM   4073   C   GLU   584   −5.804   4.499   2.810   0.00   0.00   0.396   9.82   4.00       ATOM   4074   O   GLU   584   −5.695   5.535   2.154   0.00   0.00   −0.396   8.17   −17.40       ATOM   4075   CB   GLU   584   −4.237   3.876   4.559   0.00   0.00   −0.106   12.77   4.00       ATOM   4076   HB1   GLU   584   −3.927   3.912   5.603   0.00   0.00   0.053   0.00   0.00       ATOM   4077   HB2   GLU   584   −3.429   4.357   4.008   0.00   0.00   0.053   0.00   0.00       ATOM   4078   CG   GLU   584   −4.156   2.397   4.172   0.00   0.00   −0.336   12.77   4.00       ATOM   4079   HG1   GLU   584   −4.434   2.307   3.122   0.00   0.00   0.053   0.00   0.00       ATOM   4080   HG2   GLU   584   −4.849   1.843   4.806   0.00   0.00   0.053   0.00   0.00       ATOM   4081   CD   GLU   584   −2.726   1.929   4.395   0.00   0.00   0.297   9.82   4.00       ATOM   4082   OE1   GLU   584   −1.901   2.755   4.872   0.00   0.00   −0.534   8.17   −18.95       ATOM   4083   OE2   GLU   584   −2.437   0.741   4.091   0.00   0.00   −0.534   8.17   −18.95       ATOM   4084   N   GLU   585   −6.145   3.323   2.244   0.00   0.00   −0.650   9.00   −17.40       ATOM   4085   HN   GLU   585   −6.462   2.559   2.858   0.00   0.00   0.439   0.00   0.00       ATOM   4086   CA   GLU   585   −6.089   3.079   0.825   0.00   0.00   0.158   9.40   4.00       ATOM   4087   HA   GLU   585   −5.058   3.189   0.487   0.00   0.00   0.053   0.00   0.00       ATOM   4088   C   GLU   585   −6.954   4.059   0.135   0.00   0.00   0.396   9.82   4.00       ATOM   4089   O   GLU   585   −6.646   4.498   −0.972   0.00   0.00   −0.396   8.17   −17.40       ATOM   4090   CB   GLU   585   −6.486   1.638   0.467   0.00   0.00   −0.106   12.77   4.00       ATOM   4091   HB1   GLU   585   −6.503   1.504   −0.615   0.00   0.00   0.053   0.00   0.00       ATOM   4092   HB2   GLU   585   −7.477   1.406   0.858   0.00   0.00   0.053   0.00   0.00       ATOM   4093   CG   GLU   585   −5.485   0.641   1.063   0.00   0.00   −0.336   12.77   4.00       ATOM   4094   HG1   GLU   585   −5.465   0.729   2.149   0.00   0.00   0.053   0.00   0.00       ATOM   4095   HG2   GLU   585   −4.484   0.836   0.679   0.00   0.00   0.053   0.00   0.00       ATOM   4096   CD   GLU   585   −5.878   −0.783   0.698   0.00   0.00   0.297   9.82   4.00       ATOM   4097   OE1   GLU   585   −6.720   −0.959   −0.222   0.00   0.00   −0.534   8.17   −18.95       ATOM   4098   OE2   GLU   585   −5.323   −1.719   1.334   0.00   0.00   −0.534   8.17   −18.95       ATOM   4099   N   VAL   586   −8.051   4.382   0.832   0.00   0.00   −0.650   9.00   −17.40       ATOM   4100   HN   VAL   586   −8.207   3.793   1.663   0.00   0.00   0.439   0.00   0.00       ATOM   4101   CA   VAL   586   −9.046   5.390   0.640   0.00   0.00   0.158   9.40   4.00       ATOM   4102   HA   VAL   586   −10.022   4.921   0.515   0.00   0.00   0.053   0.00   0.00       ATOM   4103   C   VAL   586   −8.718   6.196   −0.590   0.00   0.00   0.396   9.82   4.00       ATOM   4104   O   VAL   586   −7.705   6.891   −0.640   0.00   0.00   −0.396   8.17   −17.40       ATOM   4105   CB   VAL   586   −8.950   6.142   1.941   0.00   0.00   −0.053   9.40   4.00       ATOM   4106   HB   VAL   586   −7.933   6.528   2.015   0.00   0.00   0.053   0.00   0.00       ATOM   4107   CG1   VAL   586   −9.875   7.339   2.171   0.00   0.00   −0.159   16.15   4.00       ATOM   4108   HG11   VAL   586   −9.678   7.767   3.154   0.00   0.00   0.053   0.00   0.00       ATOM   4109   HG12   VAL   586   −9.693   8.092   1.404   0.00   0.00   0.053   0.00   0.00       ATOM   4110   HG13   VAL   586   −10.913   7.012   2.119   0.00   0.00   0.053   0.00   0.00       ATOM   4111   CG2   VAL   586   −9.136   5.018   2.948   0.00   0.00   −0.159   16.15   4.00       ATOM   4112   HG21   VAL   586   −9.089   5.423   3.959   0.00   0.00   0.053   0.00   0.00       ATOM   4113   HG22   VAL   586   −10.106   4.546   2.791   0.00   0.00   0.053   0.00   0.00       ATOM   4114   HG23   VAL   586   −8.347   4.278   2.817   0.00   0.00   0.053   0.00   0.00       ATOM   4115   N   GLU   587   −9.534   6.023   −1.657   0.00   0.00   −0.650   9.00   −17.40       ATOM   4116   HN   GLU   587   −10.308   5.349   −1.565   0.00   0.00   0.439   0.00   0.00       ATOM   4117   CA   GLU   587   −9.394   6.717   −2.912   0.00   0.00   0.158   9.40   4.00       ATOM   4118   HA   GLU   587   −8.661   7.505   −2.740   0.00   0.00   0.053   0.00   0.00       ATOM   4119   C   GLU   587   −10.760   7.256   −3.243   0.00   0.00   0.396   9.82   4.00       ATOM   4120   O   GLU   587   −11.732   6.850   −2.627   0.00   0.00   −0.396   8.17   −17.40       ATOM   4121   CB   GLU   587   −8.896   5.799   −4.039   0.00   0.00   −0.106   12.77   4.00       ATOM   4122   HB1   GLU   587   −9.591   4.998   −4.291   0.00   0.00   0.053   0.00   0.00       ATOM   4123   HB2   GLU   587   −7.957   5.295   −3.811   0.00   0.00   0.053   0.00   0.00       ATOM   4124   CG   GLU   587   −8.642   6.526   −5.355   0.00   0.00   −0.336   12.77   4.00       ATOM   4125   HG1   GLU   587   −7.795   6.023   −5.821   0.00   0.00   0.053   0.00   0.00       ATOM   4126   HG2   GLU   587   −8.422   7.561   −5.092   0.00   0.00   0.053   0.00   0.00       ATOM   4127   CD   GLU   587   −9.915   6.390   −6.164   0.00   0.00   0.297   9.82   4.00       ATOM   4128   OE1   GLU   587   −10.722   5.487   −5.824   0.00   0.00   −0.534   8.17   −18.95       ATOM   4129   OE2   GLU   587   −10.085   7.155   −7.149   0.00   0.00   −0.534   8.17   −18.95       ATOM   4130   N   ASP   588   −10.912   8.168   −4.223   0.00   0.00   −0.650   9.00   −17.40       ATOM   4131   HN   ASP   588   −10.123   8.377   −4.852   0.00   0.00   0.439   0.00   0.00       ATOM   4132   CA   ASP   588   −12.169   8.855   −4.401   0.00   0.00   0.158   9.40   4.00       ATOM   4133   HA   ASP   588   −12.528   9.287   −3.467   0.00   0.00   0.053   0.00   0.00       ATOM   4134   C   ASP   588   −13.229   7.941   −4.897   0.00   0.00   0.396   9.82   4.00       ATOM   4135   O   ASP   588   −14.390   8.068   −4.510   0.00   0.00   −0.396   8.17   −17.40       ATOM   4136   CB   ASP   588   −12.130   10.026   −5.390   0.00   0.00   −0.336   12.77   4.00       ATOM   4137   HB1   ASP   588   −12.115   9.615   −6.399   0.00   0.00   0.053   0.00   0.00       ATOM   4138   HB2   ASP   588   −11.227   10.604   −5.193   0.00   0.00   0.053   0.00   0.00       ATOM   4139   CG   ASP   588   −13.377   10.873   −5.167   0.00   0.00   0.297   9.82   4.00       ATOM   4140   OD1   ASP   588   −14.051   10.668   −4.121   0.00   0.00   −0.534   8.17   −18.95       ATOM   4141   OD2   ASP   588   −13.668   11.740   −6.033   0.00   0.00   −0.534   8.17   −18.95       ATOM   4142   N   ALA   589   −12.854   6.998   −5.776   0.00   0.00   −0.650   9.00   −17.40       ATOM   4143   HN   ALA   589   −11.863   6.924   −6.048   0.00   0.00   0.439   0.00   0.00       ATOM   4144   CA   ALA   589   −13.807   6.094   −6.341   0.00   0.00   0.158   9.40   4.00       ATOM   4145   HA   ALA   589   −14.497   6.709   −6.918   0.00   0.00   0.053   0.00   0.00       ATOM   4146   C   ALA   589   −14.463   5.419   −5.189   0.00   0.00   0.396   9.82   4.00       ATOM   4147   O   ALA   589   −15.645   5.081   −5.237   0.00   0.00   −0.396   8.17   −17.40       ATOM   4148   CB   ALA   589   −13.153   5.031   −7.237   0.00   0.00   −0.159   16.15   4.00       ATOM   4149   HB1   ALA   589   −13.922   4.371   −7.640   0.00   0.00   0.053   0.00   0.00       ATOM   4150   HB2   ALA   589   −12.628   5.520   −8.058   0.00   0.00   0.053   0.00   0.00       ATOM   4151   HB3   ALA   589   −12.444   4.446   −6.650   0.00   0.00   0.053   0.00   0.00       ATOM   4152   N   VAL   590   −13.695   5.228   −4.105   0.00   0.00   −0.650   9.00   −17.40       ATOM   4153   HN   VAL   590   −12.702   5.500   −4.129   0.00   0.00   0.439   0.00   0.00       ATOM   4154   CA   VAL   590   −14.242   4.651   −2.920   0.00   0.00   0.158   9.40   4.00       ATOM   4155   HA   VAL   590   −15.305   4.504   −3.114   0.00   0.00   0.053   0.00   0.00       ATOM   4156   C   VAL   590   −13.993   5.632   −1.823   0.00   0.00   0.396   9.82   4.00       ATOM   4157   O   VAL   590   −14.647   6.672   −1.757   0.00   0.00   −0.396   8.17   −17.40       ATOM   4158   CB   VAL   590   −13.637   3.339   −2.532   0.00   0.00   −0.053   9.40   4.00       ATOM   4159   HB   VAL   590   −12.569   3.478   −2.363   0.00   0.00   0.053   0.00   0.00       ATOM   4160   CG1   VAL   590   −14.313   2.839   −1.243   0.00   0.00   −0.159   16.15   4.00       ATOM   4161   HG11   VAL   590   −13.879   1.883   −0.952   0.00   0.00   0.053   0.00   0.00       ATOM   4162   HG12   VAL   590   −14.158   3.566   −0.445   0.00   0.00   0.053   0.00   0.00       ATOM   4163   HG13   VAL   590   −15.382   2.714   −1.418   0.00   0.00   0.053   0.00   0.00       ATOM   4164   CG2   VAL   590   −13.782   2.378   −3.721   0.00   0.00   −0.159   16.15   4.00       ATOM   4165   HG21   VAL   590   −13.348   1.412   −3.463   0.00   0.00   0.053   0.00   0.00       ATOM   4166   HG22   VAL   590   −14.838   2.249   −3.958   0.00   0.00   0.053   0.00   0.00       ATOM   4167   HG23   VAL   590   −13.263   2.790   −4.587   0.00   0.00   0.053   0.00   0.00       ATOM   4168   N   LYS   591   −13.032   5.336   −0.920   0.00   0.00   −0.650   9.00   −17.40       ATOM   4169   HN   LYS   591   −12.436   4.502   −1.025   0.00   0.00   0.439   0.00   0.00       ATOM   4170   CA   LYS   591   −12.875   6.228   0.189   0.00   0.00   0.158   9.40   4.00       ATOM   4171   HA   LYS   591   −13.859   6.359   0.639   0.00   0.00   0.053   0.00   0.00       ATOM   4172   C   LYS   591   −12.336   7.640   −0.074   0.00   0.00   0.396   9.82   4.00       ATOM   4173   O   LYS   591   −13.114   8.591   −0.072   0.00   0.00   −0.396   8.17   −17.40       ATOM   4174   CB   LYS   591   −12.051   5.574   1.307   0.00   0.00   −0.106   12.77   4.00       ATOM   4175   HB1   LYS   591   −11.842   6.256   2.131   0.00   0.00   0.053   0.00   0.00       ATOM   4176   HB2   LYS   591   −11.082   5.215   0.961   0.00   0.00   0.053   0.00   0.00       ATOM   4177   CG   LYS   591   −12.752   4.364   1.928   0.00   0.00   −0.106   12.77   4.00       ATOM   4178   HG1   LYS   591   −12.176   3.894   2.725   0.00   0.00   0.053   0.00   0.00       ATOM   4179   HG2   LYS   591   −12.955   3.569   1.211   0.00   0.00   0.053   0.00   0.00       ATOM   4180   CD   LYS   591   −14.107   4.704   2.552   0.00   0.00   −0.106   12.77   4.00       ATOM   4181   HD1   LYS   591   −14.798   5.191   1.864   0.00   0.00   0.053   0.00   0.00       ATOM   4182   HD2   LYS   591   −14.041   5.378   3.406   0.00   0.00   0.053   0.00   0.00       ATOM   4183   CE   LYS   591   −14.869   3.485   3.074   0.00   0.00   0.099   12.77   4.00       ATOM   4184   HE1   LYS   591   −14.850   2.686   2.332   0.00   0.00   0.053   0.00   0.00       ATOM   4185   HE2   LYS   591   −15.906   3.752   3.278   0.00   0.00   0.053   0.00   0.00       ATOM   4186   NZ   LYS   591   −14.246   2.994   4.323   0.00   0.00   −0.045   13.25   −39.20       ATOM   4187   HZ1   LYS   591   −14.765   2.174   4.667   0.00   0.00   0.280   0.00   0.00       ATOM   4188   HZ2   LYS   591   −13.268   2.728   4.138   0.00   0.00   0.280   0.00   0.00       ATOM   4189   HZ3   LYS   591   −14.270   3.738   5.035   0.00   0.00   0.280   0.00   0.00       ATOM   4190   N   ALA   592   −11.008   7.827   −0.322   0.00   0.00   −0.650   9.00   −17.40       ATOM   4191   HN   ALA   592   −10.410   7.019   −0.546   0.00   0.00   0.439   0.00   0.00       ATOM   4192   CA   ALA   592   −10.429   9.165   −0.272   0.00   0.00   0.158   9.40   4.00       ATOM   4193   HA   ALA   592   −10.924   9.682   0.550   0.00   0.00   0.053   0.00   0.00       ATOM   4194   C   ALA   592   −10.512   10.120   −1.435   0.00   0.00   0.396   9.82   4.00       ATOM   4195   O   ALA   592   −11.274   11.082   −1.380   0.00   0.00   −0.396   8.17   −17.40       ATOM   4196   CB   ALA   592   −8.940   9.202   0.108   0.00   0.00   −0.159   16.15   4.00       ATOM   4197   HB1   ALA   592   −8.593   10.235   0.121   0.00   0.00   0.053   0.00   0.00       ATOM   4198   HB2   ALA   592   −8.806   8.762   1.096   0.00   0.00   0.053   0.00   0.00       ATOM   4199   HB3   ALA   592   −8.364   8.635   −0.623   0.00   0.00   0.053   0.00   0.00       ATOM   4200   N   ILE   593   −9.748   9.873   −2.533   0.00   0.00   −0.650   9.00   −17.40       ATOM   4201   HN   ILE   593   −9.252   8.975   −2.630   0.00   0.00   0.439   0.00   0.00       ATOM   4202   CA   ILE   593   −9.637   10.885   −3.567   0.00   0.00   0.158   9.40   4.00       ATOM   4203   HA   ILE   593   −10.583   11.398   −3.740   0.00   0.00   0.053   0.00   0.00       ATOM   4204   C   ILE   593   −9.210   10.296   −4.894   0.00   0.00   0.396   9.82   4.00       ATOM   4205   O   ILE   593   −8.591   9.235   −4.935   0.00   0.00   −0.396   8.17   −17.40       ATOM   4206   CB   ILE   593   −8.631   11.952   −3.188   0.00   0.00   −0.053   9.40   4.00       ATOM   4207   HB   ILE   593   −7.672   11.502   −2.932   0.00   0.00   0.053   0.00   0.00       ATOM   4208   CG1   ILE   593   −9.093   12.687   −1.920   0.00   0.00   −0.106   12.77   4.00       ATOM   4209   HG11   ILE   593   −8.286   13.339   −1.587   0.00   0.00   0.053   0.00   0.00       ATOM   4210   HG12   ILE   593   −9.324   11.944   −1.156   0.00   0.00   0.053   0.00   0.00       ATOM   4211   CG2   ILE   593   −8.410   12.928   −4.357   0.00   0.00   −0.159   16.15   4.00       ATOM   4212   HG21   ILE   593   −7.684   13.687   −4.065   0.00   0.00   0.053   0.00   0.00       ATOM   4213   HG22   ILE   593   −8.035   12.381   −5.222   0.00   0.00   0.053   0.00   0.00       ATOM   4214   HG23   ILE   593   −9.354   13.409   −4.613   0.00   0.00   0.053   0.00   0.00       ATOM   4215   CD1   ILE   593   −10.337   13.549   −2.125   0.00   0.00   −0.159   16.15   4.00       ATOM   4216   HD11   ILE   593   −10.601   14.035   −1.186   0.00   0.00   0.053   0.00   0.00       ATOM   4217   HD12   ILE   593   −10.134   14.307   −2.882   0.00   0.00   0.053   0.00   0.00       ATOM   4218   HD13   ILE   593   −11.165   12.921   −2.454   0.00   0.00   0.053   0.00   0.00       ATOM   4219   N   LEU   594   −9.565   10.979   −6.016   0.00   0.00   −0.650   9.00   −17.40       ATOM   4220   HN   LEU   594   −10.097   11.852   −5.892   0.00   0.00   0.439   0.00   0.00       ATOM   4221   CA   LEU   594   −9.255   10.576   −7.365   0.00   0.00   0.158   9.40   4.00       ATOM   4222   HA   LEU   594   −8.317   10.021   −7.343   0.00   0.00   0.053   0.00   0.00       ATOM   4223   C   LEU   594   −9.124   11.816   −8.201   0.00   0.00   0.396   9.82   4.00       ATOM   4224   O   LEU   594   −9.550   12.896   −7.795   0.00   0.00   −0.396   8.17   −17.40       ATOM   4225   CB   LEU   594   −10.361   9.733   −8.021   0.00   0.00   −0.106   12.77   4.00       ATOM   4226   HB1   LEU   594   −11.320   10.247   −8.085   0.00   0.00   0.053   0.00   0.00       ATOM   4227   HB2   LEU   594   −10.571   8.803   −7.492   0.00   0.00   0.053   0.00   0.00       ATOM   4228   CG   LEU   594   −10.036   9.309   −9.464   0.00   0.00   −0.053   9.40   4.00       ATOM   4229   HG   LEU   594   −9.905   10.180   −10.106   0.00   0.00   0.053   0.00   0.00       ATOM   4230   CD1   LEU   594   −8.743   8.485   −9.515   0.00   0.00   −0.159   16.15   4.00       ATOM   4231   HD11   LEU   594   −8.535   8.198   −10.546   0.00   0.00   0.053   0.00   0.00       ATOM   4232   HD12   LEU   594   −7.916   9.082   −9.131   0.00   0.00   0.053   0.00   0.00       ATOM   4233   HD13   LEU   594   −8.858   7.589   −8.905   0.00   0.00   0.053   0.00   0.00       ATOM   4234   CD2   LEU   594   −11.226   8.588   −10.120   0.00   0.00   −0.159   16.15   4.00       ATOM   4235   HD21   LEU   594   −10.962   8.302   −11.138   0.00   0.00   0.053   0.00   0.00       ATOM   4236   HD22   LEU   594   −11.472   7.695   −9.545   0.00   0.00   0.053   0.00   0.00       ATOM   4237   HD23   LEU   594   −12.088   9.255   −10.142   0.00   0.00   0.053   0.00   0.00       ATOM   4238   N   ASN   595   −8.518   11.689   −9.403   0.00   0.00   −0.650   9.00   −17.40       ATOM   4239   HN   ASN   595   −8.178   10.763   −9.701   0.00   0.00   0.439   0.00   0.00       ATOM   4240   CA   ASN   595   −8.338   12.817   −10.274   0.00   0.00   0.158   9.40   4.00       ATOM   4241   HA   ASN   595   −8.530   13.744   −9.734   0.00   0.00   0.053   0.00   0.00       ATOM   4242   C   ASN   595   −9.282   12.731   −11.433   0.00   0.00   0.396   9.82   4.00       ATOM   4243   O   ASN   595   −8.970   12.120   −12.455   0.00   0.00   −0.396   8.17   −17.40       ATOM   4244   CB   ASN   595   −6.941   12.887   −10.898   0.00   0.00   −0.106   12.77   4.00       ATOM   4245   HB1   ASN   595   −6.838   11.958   −11.459   0.00   0.00   0.053   0.00   0.00       ATOM   4246   HB2   ASN   595   −6.260   12.964   −10.051   0.00   0.00   0.053   0.00   0.00       ATOM   4247   CG   ASN   595   −6.967   14.124   −11.771   0.00   0.00   0.396   9.82   4.00       ATOM   4248   OD1   ASN   595   −7.249   15.218   −11.285   0.00   0.00   −0.396   8.17   −17.40       ATOM   4249   ND2   ASN   595   −6.711   13.945   −13.095   0.00   0.00   −0.879   13.25   −17.40       ATOM   4250   HD21   ASN   595   −6.479   13.007   −13.453   0.00   0.00   0.439   0.00   0.00       ATOM   4251   HD22   ASN   595   −6.749   14.747   −13.740   0.00   0.00   0.439   0.00   0.00       ATOM   4252   N   GLN   596   −10.476   13.334   −11.305   0.00   0.00   −0.650   9.00   −17.40       ATOM   4253   HN   GLN   596   −10.721   13.799   −10.419   0.00   0.00   0.439   0.00   0.00       ATOM   4254   CA   GLN   596   −11.412   13.335   −12.391   0.00   0.00   0.158   9.40   4.00       ATOM   4255   HA   GLN   596   −11.511   12.343   −12.832   0.00   0.00   0.053   0.00   0.00       ATOM   4256   C   GLN   596   −10.985   14.272   −13.482   0.00   0.00   0.396   9.82   4.00       ATOM   4257   O   GLN   596   −11.095   13.940   −14.662   0.00   0.00   −0.396   8.17   −17.40       ATOM   4258   CB   GLN   596   −12.840   13.716   −11.963   0.00   0.00   −0.106   12.77   4.00       ATOM   4259   HB1   GLN   596   −13.285   13.020   −11.252   0.00   0.00   0.053   0.00   0.00       ATOM   4260   HB2   GLN   596   −13.548   13.762   −12.790   0.00   0.00   0.053   0.00   0.00       ATOM   4261   CG   GLN   596   −12.935   15.082   −11.288   0.00   0.00   −0.106   12.77   4.00       ATOM   4262   HG1   GLN   596   −13.970   15.403   −11.406   0.00   0.00   0.053   0.00   0.00       ATOM   4263   HG2   GLN   596   −12.231   15.726   −11.815   0.00   0.00   0.053   0.00   0.00       ATOM   4264   CD   GLN   596   −12.551   14.856   −9.833   0.00   0.00   0.396   9.82   4.00       ATOM   4265   OE1   GLN   596   −12.936   13.847   −9.244   0.00   0.00   −0.396   8.17   −17.40       ATOM   4266   NE2   GLN   596   −11.771   15.800   −9.243   0.00   0.00   −0.879   13.25   −17.40       ATOM   4267   HE21   GLN   596   −11.473   16.629   −9.777   0.00   0.00   0.439   0.00   0.00       ATOM   4268   HE22   GLN   596   −11.478   15.686   −8.262   0.00   0.00   0.439   0.00   0.00       ATOM   4269   N   LYS   597   −10.459   15.461   −13.125   0.00   0.00   −0.650   9.00   −17.40       ATOM   4270   HN   LYS   597   −10.247   15.652   −12.135   0.00   0.00   0.439   0.00   0.00       ATOM   4271   CA   LYS   597   −10.194   16.462   −14.120   0.00   0.00   0.158   9.40   4.00       ATOM   4272   HA   LYS   597   −11.124   16.748   −14.611   0.00   0.00   0.053   0.00   0.00       ATOM   4273   C   LYS   597   −9.245   15.921   −15.141   0.00   0.00   0.396   9.82   4.00       ATOM   4274   O   LYS   597   −8.352   15.133   −14.834   0.00   0.00   −0.396   8.17   −17.40       ATOM   4275   CB   LYS   597   −9.586   17.760   −13.562   0.00   0.00   −0.106   12.77   4.00       ATOM   4276   HB1   LYS   597   −8.502   17.710   −13.462   0.00   0.00   0.053   0.00   0.00       ATOM   4277   HB2   LYS   597   −9.966   18.014   −12.573   0.00   0.00   0.053   0.00   0.00       ATOM   4278   CG   LYS   597   −9.870   18.976   −14.445   0.00   0.00   −0.106   12.77   4.00       ATOM   4279   HG1   LYS   597   −9.798   18.757   −15.510   0.00   0.00   0.053   0.00   0.00       ATOM   4280   HG2   LYS   597   −9.182   19.802   −14.268   0.00   0.00   0.053   0.00   0.00       ATOM   4281   CD   LYS   597   −11.274   19.556   −14.236   0.00   0.00   −0.106   12.77   4.00       ATOM   4282   HD1   LYS   597   −11.567   20.079   −15.146   0.00   0.00   0.053   0.00   0.00       ATOM   4283   HD2   LYS   597   −11.238   20.245   −13.392   0.00   0.00   0.053   0.00   0.00       ATOM   4284   CE   LYS   597   −12.350   18.509   −13.935   0.00   0.00   0.099   12.77   4.00       ATOM   4285   HE1   LYS   597   −13.272   18.993   −13.612   0.00   0.00   0.053   0.00   0.00       ATOM   4286   HE2   LYS   597   −12.016   17.837   −13.144   0.00   0.00   0.053   0.00   0.00       ATOM   4287   NZ   LYS   597   −12.640   17.705   −15.143   0.00   0.00   −0.045   13.25   −39.20       ATOM   4288   HZ1   LYS   597   −13.365   17.006   −14.925   0.00   0.00   0.280   0.00   0.00       ATOM   4289   HZ2   LYS   597   −12.975   18.323   −15.895   0.00   0.00   0.280   0.00   0.00       ATOM   4290   HZ3   LYS   597   −11.782   17.225   −15.451   0.00   0.00   0.280   0.00   0.00       ATOM   4291   N   ILE   598   −9.434   16.338   −16.408   0.00   0.00   −0.650   9.00   −17.40       ATOM   4292   HN   ILE   598   −10.208   16.985   −16.617   0.00   0.00   0.439   0.00   0.00       ATOM   4293   CA   ILE   598   −8.579   15.899   −17.471   0.00   0.00   0.158   9.40   4.00       ATOM   4294   HA   ILE   598   −7.861   15.224   −17.005   0.00   0.00   0.053   0.00   0.00       ATOM   4295   C   ILE   598   −7.951   17.145   −18.016   0.00   0.00   0.396   9.82   4.00       ATOM   4296   O   ILE   598   −8.616   18.174   −18.109   0.00   0.00   −0.396   8.17   −17.40       ATOM   4297   CB   ILE   598   −9.350   15.253   −18.595   0.00   0.00   −0.053   9.40   4.00       ATOM   4298   HB   ILE   598   −8.627   14.876   −19.319   0.00   0.00   0.053   0.00   0.00       ATOM   4299   CG1   ILE   598   −10.238   16.281   −19.316   0.00   0.00   −0.106   12.77   4.00       ATOM   4300   HG11   ILE   598   −9.712   17.202   −19.567   0.00   0.00   0.053   0.00   0.00       ATOM   4301   HG12   ILE   598   −11.102   16.590   −18.727   0.00   0.00   0.053   0.00   0.00       ATOM   4302   CG2   ILE   598   −10.185   14.105   −17.991   0.00   0.00   −0.159   16.15   4.00       ATOM   4303   HG21   ILE   598   −10.756   13.616   −18.780   0.00   0.00   0.053   0.00   0.00       ATOM   4304   HG22   ILE   598   −9.520   13.380   −17.521   0.00   0.00   0.053   0.00   0.00       ATOM   4305   HG23   ILE   598   −10.869   14.507   −17.244   0.00   0.00   0.053   0.00   0.00       ATOM   4306   CD1   ILE   598   −10.808   15.763   −20.638   0.00   0.00   −0.159   16.15   4.00       ATOM   4307   HD11   ILE   598   −11.425   16.536   −21.096   0.00   0.00   0.053   0.00   0.00       ATOM   4308   HD12   ILE   598   −9.990   15.506   −21.311   0.00   0.00   0.053   0.00   0.00       ATOM   4309   HD13   ILE   598   −11.416   14.878   −20.450   0.00   0.00   0.053   0.00   0.00       ATOM   4310   N   GLU   599   −6.650   17.110   −18.395   0.00   0.00   −0.650   9.00   −17.40       ATOM   4311   HN   GLU   599   −6.100   16.245   −18.297   0.00   0.00   0.439   0.00   0.00       ATOM   4312   CA   GLU   599   −6.046   18.304   −18.939   0.00   0.00   0.158   9.40   4.00       ATOM   4313   HA   GLU   599   −6.675   19.184   −18.808   0.00   0.00   0.053   0.00   0.00       ATOM   4314   C   GLU   599   −5.775   18.188   −20.428   0.00   0.00   0.396   9.82   4.00       ATOM   4315   O   GLU   599   −4.644   17.982   −20.851   0.00   0.00   −0.396   8.17   −17.40       ATOM   4316   CB   GLU   599   −4.745   18.701   −18.199   0.00   0.00   −0.106   12.77   4.00       ATOM   4317   HB1   GLU   599   −5.024   19.276   −17.316   0.00   0.00   0.053   0.00   0.00       ATOM   4318   HB2   GLU   599   −4.141   19.301   −18.880   0.00   0.00   0.053   0.00   0.00       ATOM   4319   CG   GLU   599   −3.863   17.535   −17.720   0.00   0.00   −0.336   12.77   4.00       ATOM   4320   HG1   GLU   599   −4.453   16.765   −17.222   0.00   0.00   0.053   0.00   0.00       ATOM   4321   HG2   GLU   599   −3.104   17.871   −17.013   0.00   0.00   0.053   0.00   0.00       ATOM   4322   CD   GLU   599   −3.138   16.870   −18.880   0.00   0.00   0.297   9.82   4.00       ATOM   4323   OE1   GLU   599   −2.363   17.575   −19.579   0.00   0.00   −0.534   8.17   −18.95       ATOM   4324   OE2   GLU   599   −3.364   15.648   −19.094   0.00   0.00   −0.534   8.17   −18.95       ATOM   4325   N   PRO   600   −6.771   18.311   −21.270   0.00   0.00   −0.422   9.00   −17.40       ATOM   4326   CA   PRO   600   −6.485   18.232   −22.685   0.00   0.00   0.158   9.40   4.00       ATOM   4327   HA   PRO   600   −5.414   18.071   −22.809   0.00   0.00   0.053   0.00   0.00       ATOM   4328   CD   PRO   600   −8.024   17.645   −20.973   0.00   0.00   0.105   12.77   4.00       ATOM   4329   HD1   PRO   600   −8.658   18.385   −20.484   0.00   0.00   0.053   0.00   0.00       ATOM   4330   HD2   PRO   600   −7.780   16.810   −20.317   0.00   0.00   0.053   0.00   0.00       ATOM   4331   C   PRO   600   −6.903   19.524   −23.322   0.00   0.00   0.396   9.82   4.00       ATOM   4332   O   PRO   600   −7.183   20.480   −22.604   0.00   0.00   −0.396   8.17   −17.40       ATOM   4333   CB   PRO   600   −7.361   17.108   −23.219   0.00   0.00   −0.106   12.77   4.00       ATOM   4334   HB1   PRO   600   −6.856   16.145   −23.142   0.00   0.00   0.053   0.00   0.00       ATOM   4335   HB2   PRO   600   −7.611   17.268   −24.268   0.00   0.00   0.053   0.00   0.00       ATOM   4336   CG   PRO   600   −8.597   17.183   −22.316   0.00   0.00   −0.106   12.77   4.00       ATOM   4337   HG1   PRO   600   −9.083   16.211   −22.236   0.00   0.00   0.053   0.00   0.00       ATOM   4338   HG2   PRO   600   −9.327   17.890   −22.710   0.00   0.00   0.053   0.00   0.00       ATOM   4339   N   TYR   601   −6.944   19.556   −24.678   0.00   0.00   −0.650   9.00   −17.40       ATOM   4340   HN   TYR   601   −6.493   18.801   −25.215   0.00   0.00   0.439   0.00   0.00       ATOM   4341   CA   TYR   601   −7.604   20.623   −25.381   0.00   0.00   0.158   9.40   4.00       ATOM   4342   HA   TYR   601   −8.596   20.715   −24.939   0.00   0.00   0.053   0.00   0.00       ATOM   4343   C   TYR   601   −7.658   20.210   −26.824   0.00   0.00   0.396   9.82   4.00       ATOM   4344   O   TYR   601   −7.016   19.230   −27.201   0.00   0.00   −0.396   8.17   −17.40       ATOM   4345   CB   TYR   601   −6.967   22.015   −25.273   0.00   0.00   −0.106   12.77   4.00       ATOM   4346   HB1   TYR   601   −6.222   22.175   −26.053   0.00   0.00   0.053   0.00   0.00       ATOM   4347   HB2   TYR   601   −6.469   22.153   −24.313   0.00   0.00   0.053   0.00   0.00       ATOM   4348   CG   TYR   601   −8.156   22.900   −25.430   0.00   0.00   0.000   7.26   0.60       ATOM   4349   CD1   TYR   601   −9.114   22.837   −24.447   0.00   0.00   −0.127   10.80   0.60       ATOM   4350   HD1   TYR   601   −8.974   22.156   −23.607   0.00   0.00   0.127   0.00   0.00       ATOM   4351   CD2   TYR   601   −8.336   23.768   −26.483   0.00   0.00   −0.127   10.80   0.60       ATOM   4352   HD2   TYR   601   −7.583   23.835   −27.268   0.00   0.00   0.127   0.00   0.00       ATOM   4353   CE1   TYR   601   −10.242   23.613   −24.502   0.00   0.00   −0.127   10.80   0.60       ATOM   4354   HE1   TYR   601   −10.993   23.548   −23.714   0.00   0.00   0.127   0.00   0.00       ATOM   4355   CE2   TYR   601   −9.467   24.552   −26.545   0.00   0.00   −0.127   10.80   0.60       ATOM   4356   HE2   TYR   601   −9.608   25.238   −27.380   0.00   0.00   0.127   0.00   0.00       ATOM   4357   CZ   TYR   601   −10.419   24.472   −25.556   0.00   0.00   0.027   7.26   0.60       ATOM   4358   OH   TYR   601   −11.578   25.272   −25.616   0.00   0.00   −0.451   10.94   −17.40       ATOM   4359   HH   TYR   601   −11.310   26.266   −25.618   0.00   0.00   0.424   0.00   0.00       ATOM   4360   N   MET   602   −8.435   20.912   −27.676   0.00   0.00   −0.650   9.00   −17.40       ATOM   4361   HN   MET   602   −8.952   21.749   −27.370   0.00   0.00   0.439   0.00   0.00       ATOM   4362   CA   MET   602   −8.507   20.435   −29.032   0.00   0.00   0.158   9.40   4.00       ATOM   4363   HA   MET   602   −8.819   19.391   −28.994   0.00   0.00   0.053   0.00   0.00       ATOM   4364   C   MET   602   −7.143   20.578   −29.629   0.00   0.00   0.396   9.82   4.00       ATOM   4365   O   MET   602   −6.659   19.639   −30.256   0.00   0.00   −0.396   8.17   −17.40       ATOM   4366   CB   MET   602   −9.411   21.216   −30.014   0.00   0.00   −0.106   12.77   4.00       ATOM   4367   HB1   MET   602   −9.632   20.557   −30.853   0.00   0.00   0.053   0.00   0.00       ATOM   4368   HB2   MET   602   −8.859   22.098   −30.339   0.00   0.00   0.053   0.00   0.00       ATOM   4369   CG   MET   602   −10.747   21.709   −29.484   0.00   0.00   −0.041   12.77   4.00       ATOM   4370   HG1   MET   602   −11.275   22.195   −30.304   0.00   0.00   0.053   0.00   0.00       ATOM   4371   HG2   MET   602   −10.549   22.414   −28.676   0.00   0.00   0.053   0.00   0.00       ATOM   4372   SD   MET   602   −11.843   20.436   −28.824   0.00   0.00   −0.130   16.39   −6.40       ATOM   4373   CE   MET   602   −13.175   21.655   −28.637   0.00   0.00   −0.094   16.15   4.00       ATOM   4374   HE1   MET   602   −14.059   21.168   −28.225   0.00   0.00   0.053   0.00   0.00       ATOM   4375   HE2   MET   602   −12.850   22.448   −27.963   0.00   0.00   0.053   0.00   0.00       ATOM   4376   HE3   MET   602   −13.417   22.082   −29.610   0.00   0.00   0.053   0.00   0.00       ATOM   4377   N   PRO   603   −6.478   21.707   −29.466   0.00   0.00   −0.422   9.00   −17.40       ATOM   4378   CA   PRO   603   −5.191   21.898   −30.092   0.00   0.00   0.158   9.40   4.00       ATOM   4379   HA   PRO   603   −5.195   21.466   −31.093   0.00   0.00   0.053   0.00   0.00       ATOM   4380   CD   PRO   603   −7.122   22.983   −29.204   0.00   0.00   0.105   12.77   4.00       ATOM   4381   HD1   PRO   603   −7.563   22.875   −28.213   0.00   0.00   0.053   0.00   0.00       ATOM   4382   HD2   PRO   603   −7.858   23.093   −30.001   0.00   0.00   0.053   0.00   0.00       ATOM   4383   C   PRO   603   −4.130   21.237   −29.286   0.00   0.00   0.396   9.82   4.00       ATOM   4384   O   PRO   603   −4.320   21.095   −28.078   0.00   0.00   −0.396   8.17   −17.40       ATOM   4385   CB   PRO   603   −4.991   23.405   −30.256   0.00   0.00   −0.106   12.77   4.00       ATOM   4386   HB1   PRO   603   −5.198   23.717   −31.280   0.00   0.00   0.053   0.00   0.00       ATOM   4387   HB2   PRO   603   −3.966   23.691   −30.019   0.00   0.00   0.053   0.00   0.00       ATOM   4388   CG   PRO   603   −5.993   24.011   −29.265   0.00   0.00   −0.106   12.77   4.00       ATOM   4389   HG1   PRO   603   −6.275   24.960   −29.721   0.00   0.00   0.053   0.00   0.00       ATOM   4390   HG2   PRO   603   −5.424   24.108   −28.340   0.00   0.00   0.053   0.00   0.00       ATOM   4391   N   TYR   604   −2.986   20.890   −29.924   0.00   0.00   −0.650   9.00   −17.40       ATOM   4392   HN   TYR   604   −2.865   21.233   −30.888   0.00   0.00   0.439   0.00   0.00       ATOM   4393   CA   TYR   604   −1.921   20.084   −29.377   0.00   0.00   0.158   9.40   4.00       ATOM   4394   HA   TYR   604   −1.341   19.619   −30.174   0.00   0.00   0.053   0.00   0.00       ATOM   4395   C   TYR   604   −2.480   18.982   −28.493   0.00   0.00   0.396   9.82   4.00       ATOM   4396   O   TYR   604   −3.676   18.691   −28.475   0.00   0.00   −0.396   8.17   −17.40       ATOM   4397   CB   TYR   604   −0.782   20.890   −28.690   0.00   0.00   −0.106   12.77   4.00       ATOM   4398   HB1   TYR   604   −0.096   20.250   −28.135   0.00   0.00   0.053   0.00   0.00       ATOM   4399   HB2   TYR   604   −1.162   21.622   −27.978   0.00   0.00   0.053   0.00   0.00       ATOM   4400   CG   TYR   604   0.062   21.660   −29.684   0.00   0.00   0.000   7.26   0.60       ATOM   4401   CD1   TYR   604   −0.365   22.870   −30.184   0.00   0.00   −0.127   10.80   0.60       ATOM   4402   HD1   TYR   604   −1.329   23.265   −29.865   0.00   0.00   0.127   0.00   0.00       ATOM   4403   CD2   TYR   604   1.299   21.205   −30.101   0.00   0.00   −0.127   10.80   0.60       ATOM   4404   HD2   TYR   604   1.676   20.258   −29.715   0.00   0.00   0.127   0.00   0.00       ATOM   4405   CE1   TYR   604   0.395   23.595   −31.078   0.00   0.00   −0.127   10.80   0.60       ATOM   4406   HE1   TYR   604   0.024   24.546   −31.460   0.00   0.00   0.127   0.00   0.00       ATOM   4407   CE2   TYR   604   2.069   21.923   −30.996   0.00   0.00   −0.127   10.80   0.60       ATOM   4408   HE2   TYR   604   3.037   21.536   −31.312   0.00   0.00   0.127   0.00   0.00       ATOM   4409   CZ   TYR   604   1.618   23.123   −31.488   0.00   0.00   0.027   7.26   0.60       ATOM   4410   OH   TYR   604   2.396   23.865   −32.403   0.00   0.00   −0.451   10.94   −17.40       ATOM   4411   HH   TYR   604   3.096   24.419   −31.889   0.00   0.00   0.424   0.00   0.00       ATOM   4412   N   GLU   605   −1.638   18.238   −27.760   0.00   0.00   −0.650   9.00   −17.40       ATOM   4413   HN   GLU   605   −0.636   18.449   −27.654   0.00   0.00   0.439   0.00   0.00       ATOM   4414   CA   GLU   605   −2.284   17.114   −27.138   0.00   0.00   0.158   9.40   4.00       ATOM   4415   HA   GLU   605   −3.359   17.271   −27.051   0.00   0.00   0.053   0.00   0.00       ATOM   4416   C   GLU   605   −1.752   16.871   −25.758   0.00   0.00   0.396   9.82   4.00       ATOM   4417   O   GLU   605   −2.509   16.847   −24.790   0.00   0.00   −0.396   8.17   −17.40       ATOM   4418   CB   GLU   605   −2.124   15.849   −28.007   0.00   0.00   −0.106   12.77   4.00       ATOM   4419   HB1   GLU   605   −2.627   15.932   −28.970   0.00   0.00   0.053   0.00   0.00       ATOM   4420   HB2   GLU   605   −2.531   14.956   −27.532   0.00   0.00   0.053   0.00   0.00       ATOM   4421   CG   GLU   605   −0.663   15.528   −28.323   0.00   0.00   −0.336   12.77   4.00       ATOM   4422   HG1   GLU   605   −0.318   14.790   −27.599   0.00   0.00   0.053   0.00   0.00       ATOM   4423   HG2   GLU   605   −0.092   16.453   −28.241   0.00   0.00   0.053   0.00   0.00       ATOM   4424   CD   GLU   605   −0.602   14.973   −29.738   0.00   0.00   0.297   9.82   4.00       ATOM   4425   OE1   GLU   605   −1.684   14.693   −30.315   0.00   0.00   −0.534   8.17   −18.95       ATOM   4426   OE2   GLU   605   0.536   14.845   −30.266   0.00   0.00   −0.534   8.17   −18.95       ATOM   4427   N   PHE   606   −0.428   16.686   −25.641   0.00   0.00   −0.650   9.00   −17.40       ATOM   4428   HN   PHE   606   0.138   16.807   −26.493   0.00   0.00   0.439   0.00   0.00       ATOM   4429   CA   PHE   606   0.274   16.335   −24.438   0.00   0.00   0.158   9.40   4.00       ATOM   4430   HA   PHE   606   −0.046   15.335   −24.147   0.00   0.00   0.053   0.00   0.00       ATOM   4431   C   PHE   606   0.061   17.206   −23.272   0.00   0.00   0.396   9.82   4.00       ATOM   4432   O   PHE   606   −0.442   16.739   −22.253   0.00   0.00   −0.396   8.17   −17.40       ATOM   4433   CB   PHE   606   1.770   16.317   −24.712   0.00   0.00   −0.106   12.77   4.00       ATOM   4434   HB1   PHE   606   2.320   16.927   −23.996   0.00   0.00   0.053   0.00   0.00       ATOM   4435   HB2   PHE   606   2.004   16.701   −25.705   0.00   0.00   0.053   0.00   0.00       ATOM   4436   CG   PHE   606   2.044   14.893   −24.574   0.00   0.00   0.000   7.26   0.60       ATOM   4437   CD1   PHE   606   1.312   13.956   −25.265   0.00   0.00   −0.127   10.80   0.60       ATOM   4438   HD1   PHE   606   0.522   14.265   −25.950   0.00   0.00   0.127   0.00   0.00       ATOM   4439   CD2   PHE   606   3.051   14.547   −23.717   0.00   0.00   −0.127   10.80   0.60       ATOM   4440   HD2   PHE   606   3.616   15.316   −23.189   0.00   0.00   0.127   0.00   0.00       ATOM   4441   CE1   PHE   606   1.591   12.635   −25.079   0.00   0.00   −0.127   10.80   0.60       ATOM   4442   HE1   PHE   606   1.033   11.859   −25.604   0.00   0.00   0.127   0.00   0.00       ATOM   4443   CE2   PHE   606   3.338   13.234   −23.532   0.00   0.00   −0.127   10.80   0.60       ATOM   4444   HE2   PHE   606   4.138   12.922   −22.861   0.00   0.00   0.127   0.00   0.00       ATOM   4445   CZ   PHE   606   2.596   12.321   −24.210   0.00   0.00   −0.127   10.80   0.60       ATOM   4446   HZ   PHE   606   2.818   11.266   −24.050   0.00   0.00   0.127   0.00   0.00       ATOM   4447   N   THR   607   0.430   18.484   −23.379   0.00   0.00   −0.650   9.00   −17.40       ATOM   4448   HN   THR   607   0.824   18.843   −24.260   0.00   0.00   0.439   0.00   0.00       ATOM   4449   CA   THR   607   0.270   19.343   −22.254   0.00   0.00   0.158   9.40   4.00       ATOM   4450   HA   THR   607   −0.803   19.507   −22.150   0.00   0.00   0.053   0.00   0.00       ATOM   4451   C   THR   607   1.011   20.589   −22.580   0.00   0.00   0.396   9.82   4.00       ATOM   4452   O   THR   607   1.902   20.589   −23.430   0.00   0.00   −0.396   8.17   −17.40       ATOM   4453   CB   THR   607   0.807   18.789   −20.964   0.00   0.00   0.060   9.40   4.00       ATOM   4454   HB   THR   607   0.299   17.851   −20.740   0.00   0.00   0.053   0.00   0.00       ATOM   4455   OG1   THR   607   0.528   19.673   −19.892   0.00   0.00   −0.537   11.04   −17.40       ATOM   4456   HG1   THR   607   1.066   20.543   −20.015   0.00   0.00   0.424   0.00   0.00       ATOM   4457   CG2   THR   607   2.314   18.543   −21.112   0.00   0.00   −0.159   16.15   4.00       ATOM   4458   HG21   THR   607   2.710   18.141   −20.180   0.00   0.00   0.053   0.00   0.00       ATOM   4459   HG22   THR   607   2.489   17.830   −21.918   0.00   0.00   0.053   0.00   0.00       ATOM   4460   HG23   THR   607   2.815   19.483   −21.344   0.00   0.00   0.053   0.00   0.00       ATOM   4461   N   CYS   608   0.650   21.691   −21.903   0.00   0.00   −0.650   9.00   −17.40       ATOM   4462   HN   CYS   608   −0.030   21.623   −21.132   0.00   0.00   0.439   0.00   0.00       ATOM   4463   CA   CYS   608   1.212   22.962   −22.254   0.00   0.00   0.158   9.40   4.00       ATOM   4464   HA   CYS   608   1.039   23.209   −23.302   0.00   0.00   0.053   0.00   0.00       ATOM   4465   C   CYS   608   2.696   22.998   −22.037   0.00   0.00   0.396   9.82   4.00       ATOM   4466   O   CYS   608   3.456   23.301   −22.954   0.00   0.00   −0.396   8.17   −17.40       ATOM   4467   CB   CYS   608   0.575   24.142   −21.483   0.00   0.00   −0.041   12.77   4.00       ATOM   4468   HB1   CYS   608   −0.502   24.226   −21.630   0.00   0.00   0.053   0.00   0.00       ATOM   4469   HB2   CYS   608   0.978   25.114   −21.767   0.00   0.00   0.053   0.00   0.00       ATOM   4470   SG   CYS   608   0.804   24.038   −19.682   0.00   0.00   −0.255   19.93   −6.40       ATOM   4471   HG   CYS   608   0.788   25.271   −19.157   0.00   0.00   0.190   0.00   0.00       ATOM   4472   N   GLU   609   3.164   22.659   −20.823   0.00   0.00   −0.650   9.00   −17.40       ATOM   4473   HN   GLU   609   2.520   22.352   −20.080   0.00   0.00   0.439   0.00   0.00       ATOM   4474   CA   GLU   609   4.577   22.733   −20.580   0.00   0.00   0.158   9.40   4.00       ATOM   4475   HA   GLU   609   5.057   22.226   −21.417   0.00   0.00   0.053   0.00   0.00       ATOM   4476   C   GLU   609   4.812   22.043   −19.289   0.00   0.00   0.396   9.82   4.00       ATOM   4477   O   GLU   609   3.898   21.385   −18.805   0.00   0.00   −0.396   8.17   −17.40       ATOM   4478   CB   GLU   609   5.120   24.181   −20.495   0.00   0.00   −0.106   12.77   4.00       ATOM   4479   HB1   GLU   609   4.951   24.662   −21.458   0.00   0.00   0.053   0.00   0.00       ATOM   4480   HB2   GLU   609   6.185   24.130   −20.269   0.00   0.00   0.053   0.00   0.00       ATOM   4481   CG   GLU   609   4.468   25.064   −19.423   0.00   0.00   −0.336   12.77   4.00       ATOM   4482   HG1   GLU   609   4.818   24.738   −18.444   0.00   0.00   0.053   0.00   0.00       ATOM   4483   HG2   GLU   609   3.386   24.955   −19.494   0.00   0.00   0.053   0.00   0.00       ATOM   4484   CD   GLU   609   4.874   26.519   −19.675   0.00   0.00   0.297   9.82   4.00       ATOM   4485   OE1   GLU   609   4.783   26.972   −20.847   0.00   0.00   −0.534   8.17   −18.95       ATOM   4486   OE2   GLU   609   5.278   27.201   −18.696   0.00   0.00   −0.534   8.17   −18.95       ATOM   4487   N   GLY   610   6.037   22.147   −18.722   0.00   0.00   −0.650   9.00   −17.40       ATOM   4488   HN   GLY   610   6.767   22.699   −19.195   0.00   0.00   0.439   0.00   0.00       ATOM   4489   CA   GLY   610   6.340   21.502   −17.471   0.00   0.00   0.105   9.40   4.00       ATOM   4490   HA1   GLY   610   6.380   20.426   −17.637   0.00   0.00   0.053   0.00   0.00       ATOM   4491   HA2   GLY   610   5.555   21.747   −16.756   0.00   0.00   0.053   0.00   0.00       ATOM   4492   C   GLY   610   7.660   22.003   −16.987   0.00   0.00   0.396   9.82   4.00       ATOM   4493   O   GLY   610   8.653   21.953   −17.704   0.00   0.00   −0.396   8.17   −17.40       ATOM   4494   N   MET   611   7.640   22.533   −15.746   0.00   0.00   −0.650   9.00   −17.40       ATOM   4495   HN   MET   611   6.749   22.420   −15.241   0.00   0.00   0.439   0.00   0.00       ATOM   4496   CA   MET   611   8.670   23.234   −15.013   0.00   0.00   0.158   9.40   4.00       ATOM   4497   HA   MET   611   9.197   23.842   −15.749   0.00   0.00   0.053   0.00   0.00       ATOM   4498   C   MET   611   9.790   22.546   −14.226   0.00   0.00   0.396   9.82   4.00       ATOM   4499   O   MET   611   10.947   22.920   −14.401   0.00   0.00   −0.396   8.17   −17.40       ATOM   4500   CB   MET   611   8.014   24.201   −14.009   0.00   0.00   −0.106   12.77   4.00       ATOM   4501   HB1   MET   611   7.723   23.625   −13.131   0.00   0.00   0.053   0.00   0.00       ATOM   4502   HB2   MET   611   7.143   24.644   −14.492   0.00   0.00   0.053   0.00   0.00       ATOM   4503   CG   MET   611   8.891   25.357   −13.517   0.00   0.00   −0.041   12.77   4.00       ATOM   4504   HG1   MET   611   9.893   24.969   −13.334   0.00   0.00   0.053   0.00   0.00       ATOM   4505   HG2   MET   611   8.454   25.747   −12.598   0.00   0.00   0.053   0.00   0.00       ATOM   4506   SD   MET   611   9.048   26.747   −14.680   0.00   0.00   −0.130   16.39   −6.40       ATOM   4507   CE   MET   611   9.547   27.960   −13.423   0.00   0.00   −0.094   16.15   4.00       ATOM   4508   HE1   MET   611   9.710   28.928   −13.896   0.00   0.00   0.053   0.00   0.00       ATOM   4509   HE2   MET   611   8.762   28.051   −12.673   0.00   0.00   0.053   0.00   0.00       ATOM   4510   HE3   MET   611   10.469   27.630   −12.945   0.00   0.00   0.053   0.00   0.00       ATOM   4511   N   LEU   612   9.538   21.502   −13.395   0.00   0.00   −0.650   9.00   −17.40       ATOM   4512   HN   LEU   612   8.722   20.894   −13.555   0.00   0.00   0.439   0.00   0.00       ATOM   4513   CA   LEU   612   10.436   21.251   −12.274   0.00   0.00   0.158   9.40   4.00       ATOM   4514   HA   LEU   612   10.249   22.038   −11.543   0.00   0.00   0.053   0.00   0.00       ATOM   4515   C   LEU   612   11.923   21.233   −12.463   0.00   0.00   0.396   9.82   4.00       ATOM   4516   O   LEU   612   12.553   22.205   −12.060   0.00   0.00   −0.396   8.17   −17.40       ATOM   4517   CB   LEU   612   10.101   20.012   −11.422   0.00   0.00   −0.106   12.77   4.00       ATOM   4518   HB1   LEU   612   10.967   19.613   −10.894   0.00   0.00   0.053   0.00   0.00       ATOM   4519   HB2   LEU   612   9.706   19.185   −12.012   0.00   0.00   0.053   0.00   0.00       ATOM   4520   CG   LEU   612   9.047   20.295   −10.342   0.00   0.00   −0.053   9.40   4.00       ATOM   4521   HG   LEU   612   8.687   19.369   −9.894   0.00   0.00   0.053   0.00   0.00       ATOM   4522   CD1   LEU   612   9.629   21.167   −9.217   0.00   0.00   −0.159   16.15   4.00       ATOM   4523   HD11   LEU   612   8.861   21.352   −8.466   0.00   0.00   0.053   0.00   0.00       ATOM   4524   HD12   LEU   612   10.471   20.651   −8.756   0.00   0.00   0.053   0.00   0.00       ATOM   4525   HD13   LEU   612   9.968   22.117   −9.631   0.00   0.00   0.053   0.00   0.00       ATOM   4526   CD2   LEU   612   7.804   20.934   −10.956   0.00   0.00   −0.159   16.15   4.00       ATOM   4527   HD21   LEU   612   7.070   21.126   −10.174   0.00   0.00   0.053   0.00   0.00       ATOM   4528   HD22   LEU   612   8.077   21.874   −11.436   0.00   0.00   0.053   0.00   0.00       ATOM   4529   HD23   LEU   612   7.376   20.259   −11.697   0.00   0.00   0.053   0.00   0.00       ATOM   4530   N   GLN   613   12.543   20.229   −13.110   0.00   0.00   −0.650   9.00   −17.40       ATOM   4531   HN   GLN   613   12.008   19.532   −13.647   0.00   0.00   0.439   0.00   0.00       ATOM   4532   CA   GLN   613   13.989   20.161   −13.026   0.00   0.00   0.158   9.40   4.00       ATOM   4533   HA   GLN   613   14.369   19.293   −13.565   0.00   0.00   0.053   0.00   0.00       ATOM   4534   C   GLN   613   14.439   20.054   −11.593   0.00   0.00   0.396   9.82   4.00       ATOM   4535   O   GLN   613   14.311   20.963   −10.773   0.00   0.00   −0.396   8.17   −17.40       ATOM   4536   CB   GLN   613   14.819   21.322   −13.609   0.00   0.00   −0.106   12.77   4.00       ATOM   4537   HB1   GLN   613   15.767   21.355   −13.073   0.00   0.00   0.053   0.00   0.00       ATOM   4538   HB2   GLN   613   14.253   22.242   −13.463   0.00   0.00   0.053   0.00   0.00       ATOM   4539   CG   GLN   613   15.153   21.238   −15.097   0.00   0.00   −0.106   12.77   4.00       ATOM   4540   HG1   GLN   613   14.328   21.748   −15.593   0.00   0.00   0.053   0.00   0.00       ATOM   4541   HG2   GLN   613   15.202   20.170   −15.308   0.00   0.00   0.053   0.00   0.00       ATOM   4542   CD   GLN   613   16.494   21.956   −15.232   0.00   0.00   0.396   9.82   4.00       ATOM   4543   OE1   GLN   613   16.644   23.036   −15.800   0.00   0.00   −0.396   8.17   −17.40       ATOM   4544   NE2   GLN   613   17.537   21.315   −14.641   0.00   0.00   −0.879   13.25   −17.40       ATOM   4545   HE21   GLN   613   17.386   20.411   −14.171   0.00   0.00   0.439   0.00   0.00       ATOM   4546   HE22   GLN   613   18.478   21.733   −14.663   0.00   0.00   0.439   0.00   0.00       ATOM   4547   N   ARG   614   15.014   18.893   −11.262   0.00   0.00   −0.650   9.00   −17.40       ATOM   4548   HN   ARG   614   15.144   18.190   −12.004   0.00   0.00   0.439   0.00   0.00       ATOM   4549   CA   ARG   614   15.461   18.564   −9.940   0.00   0.00   0.158   9.40   4.00       ATOM   4550   HA   ARG   614   14.617   18.700   −9.263   0.00   0.00   0.053   0.00   0.00       ATOM   4551   C   ARG   614   16.605   19.381   −9.378   0.00   0.00   0.396   9.82   4.00       ATOM   4552   O   ARG   614   16.430   20.088   −8.384   0.00   0.00   −0.396   8.17   −17.40       ATOM   4553   CB   ARG   614   15.802   17.058   −9.902   0.00   0.00   −0.106   12.77   4.00       ATOM   4554   HB1   ARG   614   14.867   16.498   −9.899   0.00   0.00   0.053   0.00   0.00       ATOM   4555   HB2   ARG   614   16.373   16.862   −8.994   0.00   0.00   0.053   0.00   0.00       ATOM   4556   CG   ARG   614   16.641   16.549   −11.095   0.00   0.00   −0.106   12.77   4.00       ATOM   4557   HG1   ARG   614   16.279   17.056   −11.989   0.00   0.00   0.053   0.00   0.00       ATOM   4558   HG2   ARG   614   16.494   15.471   −11.161   0.00   0.00   0.053   0.00   0.00       ATOM   4559   CD   ARG   614   18.149   16.778   −11.050   0.00   0.00   0.374   12.77   4.00       ATOM   4560   HD1   ARG   614   18.550   16.217   −10.205   0.00   0.00   0.053   0.00   0.00       ATOM   4561   HD2   ARG   614   18.324   17.847   −10.925   0.00   0.00   0.053   0.00   0.00       ATOM   4562   NE   ARG   614   18.728   16.290   −12.336   0.00   0.00   −0.819   9.00   −24.67       ATOM   4563   HE   ARG   614   18.612   16.844   −13.196   0.00   0.00   0.407   0.00   0.00       ATOM   4564   CZ   ARG   614   19.411   15.109   −12.371   0.00   0.00   0.796   6.95   4.00       ATOM   4565   NH1   ARG   614   19.667   14.437   −11.212   0.00   0.00   −0.746   9.00   −24.67       ATOM   4566   HH11   ARG   614   20.182   13.546   −11.237   0.00   0.00   0.407   0.00   0.00       ATOM   4567   HH12   ARG   614   19.345   14.821   −10.312   0.00   0.00   0.407   0.00   0.00       ATOM   4568   NH2   ARG   614   19.856   14.606   −13.558   0.00   0.00   −0.746   9.00   −24.67       ATOM   4569   HH21   ARG   614   20.371   13.714   −13.579   0.00   0.00   0.407   0.00   0.00       ATOM   4570   HH22   ARG   614   19.677   15.118   −14.434   0.00   0.00   0.407   0.00   0.00       ATOM   4571   N   ILE   615   17.782   19.368   −10.037   0.00   0.00   −0.650   9.00   −17.40       ATOM   4572   HN   ILE   615   17.810   19.004   −11.000   0.00   0.00   0.439   0.00   0.00       ATOM   4573   CA   ILE   615   19.003   19.847   −9.436   0.00   0.00   0.158   9.40   4.00       ATOM   4574   HA   ILE   615   19.170   19.283   −8.518   0.00   0.00   0.053   0.00   0.00       ATOM   4575   C   ILE   615   19.019   21.294   −9.074   0.00   0.00   0.396   9.82   4.00       ATOM   4576   O   ILE   615   19.280   21.630   −7.920   0.00   0.00   −0.396   8.17   −17.40       ATOM   4577   CB   ILE   615   20.222   19.587   −10.290   0.00   0.00   −0.053   9.40   4.00       ATOM   4578   HB   ILE   615   19.960   19.749   −11.336   0.00   0.00   0.053   0.00   0.00       ATOM   4579   CG1   ILE   615   20.636   18.104   −10.244   0.00   0.00   −0.106   12.77   4.00       ATOM   4580   HG11   ILE   615   21.539   17.984   −10.843   0.00   0.00   0.053   0.00   0.00       ATOM   4581   HG12   ILE   615   19.819   17.510   −10.654   0.00   0.00   0.053   0.00   0.00       ATOM   4582   CG2   ILE   615   21.337   20.554   −9.869   0.00   0.00   −0.159   16.15   4.00       ATOM   4583   HG21   ILE   615   22.223   20.376   −10.479   0.00   0.00   0.053   0.00   0.00       ATOM   4584   HG22   ILE   615   21.000   21.581   −10.010   0.00   0.00   0.053   0.00   0.00       ATOM   4585   HG23   ILE   615   21.581   20.393   −8.819   0.00   0.00   0.053   0.00   0.00       ATOM   4586   CD1   ILE   615   20.938   17.565   −8.844   0.00   0.00   −0.159   16.15   4.00       ATOM   4587   HD11   ILE   615   21.220   16.514   −8.912   0.00   0.00   0.053   0.00   0.00       ATOM   4588   HD12   ILE   615   21.758   18.133   −8.404   0.00   0.00   0.053   0.00   0.00       ATOM   4589   HD13   ILE   615   20.051   17.663   −8.217   0.00   0.00   0.053   0.00   0.00       ATOM   4590   N   ASN   616   18.740   22.201   −10.020   0.00   0.00   −0.650   9.00   −17.40       ATOM   4591   HN   ASN   616   18.401   21.934   −10.955   0.00   0.00   0.439   0.00   0.00       ATOM   4592   CA   ASN   616   18.945   23.566   −9.642   0.00   0.00   0.158   9.40   4.00       ATOM   4593   HA   ASN   616   19.859   23.717   −9.067   0.00   0.00   0.053   0.00   0.00       ATOM   4594   C   ASN   616   17.837   24.113   −8.792   0.00   0.00   0.396   9.82   4.00       ATOM   4595   O   ASN   616   18.071   24.552   −7.665   0.00   0.00   −0.396   8.17   −17.40       ATOM   4596   CB   ASN   616   19.149   24.500   −10.844   0.00   0.00   −0.106   12.77   4.00       ATOM   4597   HB1   ASN   616   18.198   24.556   −11.374   0.00   0.00   0.053   0.00   0.00       ATOM   4598   HB2   ASN   616   19.930   24.061   −11.465   0.00   0.00   0.053   0.00   0.00       ATOM   4599   CG   ASN   616   19.566   25.858   −10.294   0.00   0.00   0.396   9.82   4.00       ATOM   4600   OD1   ASN   616   20.506   25.974   −9.508   0.00   0.00   −0.396   8.17   −17.40       ATOM   4601   ND2   ASN   616   18.833   26.923   −10.715   0.00   0.00   −0.879   13.25   −17.40       ATOM   4602   HD21   ASN   616   18.054   26.784   −11.374   0.00   0.00   0.439   0.00   0.00       ATOM   4603   HD22   ASN   616   19.057   27.869   −10.375   0.00   0.00   0.439   0.00   0.00       ATOM   4604   N   ALA   617   16.594   24.096   −9.302   0.00   0.00   −0.650   9.00   −17.40       ATOM   4605   HN   ALA   617   16.415   23.615   −10.195   0.00   0.00   0.439   0.00   0.00       ATOM   4606   CA   ALA   617   15.512   24.744   −8.612   0.00   0.00   0.158   9.40   4.00       ATOM   4607   HA   ALA   617   15.742   25.774   −8.340   0.00   0.00   0.053   0.00   0.00       ATOM   4608   C   ALA   617   15.141   24.052   −7.333   0.00   0.00   0.351   9.82   4.00       ATOM   4609   HC   ALA   617   15.068   22.965   −7.308   0.00   0.00   0.046   0.00   0.00       ATOM   4610   O   ALA   617   14.919   24.702   −6.312   0.00   0.00   −0.396   8.17   −17.40       ATOM   4611   CB   ALA   617   14.245   24.857   −9.478   0.00   0.00   −0.159   16.15   4.00       ATOM   4612   HB1   ALA   617   13.459   25.354   −8.909   0.00   0.00   0.053   0.00   0.00       ATOM   4613   HB2   ALA   617   14.467   25.437   −10.374   0.00   0.00   0.053   0.00   0.00       ATOM   4614   HB3   ALA   617   13.910   23.860   −9.765   0.00   0.00   0.053   0.00   0.00       HETATM   4615   MN   HET   618   −0.563   −1.991   −4.585   1.00   0.00   0.700   9.00   −17.40       END       TER                    
     [0582]               TABLE 3                          Core 2L Human Model                 REMARK                                                                         ATOM   1   N   LEU   1   −25.979   2.396   25.240   1.00   0.00   −0.580   9.00   −17.40       ATOM   2   HN1   LEU   1   −26.359   2.628   26.168   1.00   0.00   0.249   0.00   0.00       ATOM   3   HN2   LEU   1   −26.138   1.397   25.044   1.00   0.00   0.249   0.00   0.00       ATOM   4   CA   LEU   1   −26.657   3.216   24.209   1.00   0.00   0.030   9.40   4.00       ATOM   5   HA   LEU   1   −27.638   2.793   23.991   1.00   0.00   0.053   0.00   0.00       ATOM   6   C   LEU   1   −25.839   3.230   22.962   1.00   0.00   0.396   9.82   4.00       ATOM   7   O   LEU   1   −25.371   2.190   22.502   1.00   0.00   −0.396   8.17   −17.40       ATOM   8   CB   LEU   1   −26.823   4.665   24.696   1.00   0.00   −0.106   12.77   4.00       ATOM   9   HB1   LEU   1   −27.281   5.326   23.960   1.00   0.00   0.053   0.00   0.00       ATOM   10   HB2   LEU   1   −25.883   5.150   24.960   1.00   0.00   0.053   0.00   0.00       ATOM   11   CG   LEU   1   −27.705   4.801   25.953   1.00   0.00   −0.053   9.40   4.00       ATOM   12   HG   LEU   1   −27.275   4.264   26.798   1.00   0.00   0.053   0.00   0.00       ATOM   13   CD1   LEU   1   −27.862   6.272   26.370   1.00   0.00   −0.159   16.15   4.00       ATOM   14   HD1   LEU   1   −28.489   6.333   27.259   1.00   0.00   0.053   0.00   0.00       ATOM   15   HD1   LEU   1   −26.881   6.695   26.588   1.00   0.00   0.053   0.00   0.00       ATOM   16   HD1   LEU   1   −28.326   6.832   25.558   1.00   0.00   0.053   0.00   0.00       ATOM   17   CD2   LEU   1   −29.053   4.084   25.779   1.00   0.00   −0.159   16.15   4.00       ATOM   18   HD2   LEU   1   −29.647   4.201   26.685   1.00   0.00   0.053   0.00   0.00       ATOM   19   HD2   LEU   1   −29.589   4.517   24.934   1.00   0.00   0.053   0.00   0.00       ATOM   20   HD2   LEU   1   −28.880   3.023   25.593   1.00   0.00   0.053   0.00   0.00       ATOM   21   N   ALA   2   −25.654   4.424   22.370   1.00   0.00   −0.650   9.00   −17.40       ATOM   22   HN   ALA   2   −26.079   5.272   22.770   1.00   0.00   0.440   0.00   0.00       ATOM   23   CA   ALA   2   −24.862   4.507   21.180   1.00   0.00   0.158   9.40   4.00       ATOM   24   HA   ALA   2   −25.128   3.643   20.570   1.00   0.00   0.053   0.00   0.00       ATOM   25   C   ALA   2   −23.437   4.472   21.617   1.00   0.00   0.396   9.82   4.00       ATOM   26   O   ALA   2   −23.143   4.208   22.782   1.00   0.00   −0.396   8.17   −17.40       ATOM   27   CB   ALA   2   −25.077   5.805   20.385   1.00   0.00   −0.159   16.15   4.00       ATOM   28   HB1   ALA   2   −24.444   5.797   19.497   1.00   0.00   0.053   0.00   0.00       ATOM   29   HB2   ALA   2   −26.122   5.879   20.084   1.00   0.00   0.053   0.00   0.00       ATOM   30   HB3   ALA   2   −24.817   6.660   21.008   1.00   0.00   0.053   0.00   0.00       ATOM   31   N   GLY   3   −22.500   4.725   20.687   1.00   0.00   −0.650   9.00   −17.40       ATOM   32   HN   GLY   3   −22.763   4.924   19.711   1.00   0.00   0.440   0.00   0.00       ATOM   33   CA   GLY   3   −21.128   4.710   21.087   1.00   0.00   0.105   9.40   4.00       ATOM   34   HA1   GLY   3   −21.000   3.907   21.813   1.00   0.00   0.053   0.00   0.00       ATOM   35   HA2   GLY   3   −20.898   5.678   21.530   1.00   0.00   0.053   0.00   0.00       ATOM   36   C   GLY   3   −20.301   4.469   19.873   1.00   0.00   0.396   9.82   4.00       ATOM   37   O   GLY   3   −19.427   3.604   19.864   1.00   0.00   −0.396   8.17   −17.40       ATOM   38   N   GLU   4   −20.564   5.240   18.804   1.00   0.00   −0.650   9.00   −17.40       ATOM   39   HN   GLU   4   −21.320   5.938   18.844   1.00   0.00   0.440   0.00   0.00       ATOM   40   CA   GLU   4   −19.793   5.089   17.612   1.00   0.00   0.158   9.40   4.00       ATOM   41   HA   GLU   4   −19.336   4.102   17.686   1.00   0.00   0.053   0.00   0.00       ATOM   42   C   GLU   4   −18.797   6.204   17.640   1.00   0.00   0.396   9.82   4.00       ATOM   43   O   GLU   4   −19.154   7.373   17.496   1.00   0.00   −0.396   8.17   −17.40       ATOM   44   CB   GLU   4   −20.660   5.211   16.342   1.00   0.00   −0.106   12.77   4.00       ATOM   45   HB1   GLU   4   −20.824   6.270   16.144   1.00   0.00   0.053   0.00   0.00       ATOM   46   HB2   GLU   4   −21.605   4.700   16.526   1.00   0.00   0.053   0.00   0.00       ATOM   47   CG   GLU   4   −20.048   4.599   15.080   1.00   0.00   −0.106   12.77   4.00       ATOM   48   HG1   GLU   4   −20.851   4.299   14.407   1.00   0.00   0.053   0.00   0.00       ATOM   49   HG2   GLU   4   −19.453   3.729   15.361   1.00   0.00   0.053   0.00   0.00       ATOM   50   CD   GLU   4   −19.166   5.637   14.408   1.00   0.00   0.399   9.82   4.00       ATOM   51   OE1   GLU   4   −19.066   6.771   14.945   1.00   0.00   −0.396   8.17   −18.95       ATOM   52   OE2   GLU   4   −18.582   5.308   13.341   1.00   0.00   −0.427   8.17   −18.95       ATOM   54   N   ASN   5   −17.511   5.867   17.864   1.00   0.00   −0.650   9.00   −17.40       ATOM   55   HN   ASN   5   −17.250   4.879   17.993   1.00   0.00   0.440   0.00   0.00       ATOM   56   CA   ASN   5   −16.507   6.890   17.921   1.00   0.00   0.158   9.40   4.00       ATOM   57   HA   ASN   5   −17.009   7.854   17.998   1.00   0.00   0.053   0.00   0.00       ATOM   58   C   ASN   5   −15.695   6.814   16.670   1.00   0.00   0.396   9.82   4.00       ATOM   59   O   ASN   5   −15.019   5.826   16.385   1.00   0.00   −0.396   8.17   −17.40       ATOM   60   CB   ASN   5   −15.567   6.767   19.131   1.00   0.00   −0.106   12.77   4.00       ATOM   61   HB1   ASN   5   −16.160   6.879   20.038   1.00   0.00   0.053   0.00   0.00       ATOM   62   HB2   ASN   5   −14.816   7.554   19.063   1.00   0.00   0.053   0.00   0.00       ATOM   63   CG   ASN   5   −14.910   5.398   19.088   1.00   0.00   0.396   9.82   4.00       ATOM   64   OD1   ASN   5   −13.819   5.223   18.547   1.00   0.00   −0.396   8.17   −17.40       ATOM   65   ND2   ASN   5   −15.599   4.392   19.692   1.00   0.00   −0.879   13.25   −17.40       ATOM   66   HD2   ASN   5   −16.509   4.584   20.132   1.00   0.00   0.440   0.00   0.00       ATOM   67   HD2   ASN   5   −15.209   3.438   19.708   1.00   0.00   0.440   0.00   0.00       ATOM   68   N   PRO   6   −15.800   7.865   15.904   1.00   0.00   −0.422   9.00   −17.40       ATOM   69   CA   PRO   6   −15.083   7.940   14.663   1.00   0.00   0.158   9.40   4.00       ATOM   70   HA   PRO   6   −15.042   6.964   14.178   1.00   0.00   0.053   0.00   0.00       ATOM   71   CD   PRO   6   −17.036   8.628   15.863   1.00   0.00   0.105   12.77   4.00       ATOM   72   HD1   PRO   6   −17.098   9.100   16.843   1.00   0.00   0.053   0.00   0.00       ATOM   73   HD2   PRO   6   −17.811   7.883   15.681   1.00   0.00   0.053   0.00   0.00       ATOM   74   C   PRO   6   −13.685   8.403   14.886   1.00   0.00   0.396   9.82   4.00       ATOM   75   O   PRO   6   −13.437   9.134   15.843   1.00   0.00   −0.396   8.17   −17.40       ATOM   76   CB   PRO   6   −15.892   8.870   13.753   1.00   0.00   −0.106   12.77   4.00       ATOM   77   HB1   PRO   6   −16.401   8.201   13.059   1.00   0.00   0.053   0.00   0.00       ATOM   78   HB2   PRO   6   −15.146   9.510   13.280   1.00   0.00   0.053   0.00   0.00       ATOM   79   CG   PRO   6   −16.840   9.618   14.706   1.00   0.00   −0.106   12.77   4.00       ATOM   80   HG1   PRO   6   −17.782   9.855   14.213   1.00   0.00   0.053   0.00   0.00       ATOM   81   HG2   PRO   6   −16.395   10.553   15.045   1.00   0.00   0.053   0.00   0.00       ATOM   82   N   SER   7   −12.751   7.982   14.016   1.00   0.00   −0.650   9.00   −17.40       ATOM   83   HN   SER   7   −12.993   7.317   13.267   1.00   0.00   0.440   0.00   0.00       ATOM   84   CA   SER   7   −11.415   8.472   14.148   1.00   0.00   0.158   9.40   4.00       ATOM   85   HA   SER   7   −11.354   8.927   15.136   1.00   0.00   0.053   0.00   0.00       ATOM   86   C   SER   7   −11.226   9.458   13.055   1.00   0.00   0.396   9.82   4.00       ATOM   87   O   SER   7   −11.467   9.155   11.888   1.00   0.00   −0.396   8.17   −17.40       ATOM   88   CB   SER   7   −10.319   7.411   13.969   1.00   0.00   0.007   12.77   4.00       ATOM   89   HB1   SER   7   −10.384   6.969   12.974   1.00   0.00   0.053   0.00   0.00       ATOM   90   HB2   SER   7   −10.435   6.622   14.712   1.00   0.00   0.053   0.00   0.00       ATOM   91   OG   SER   7   −9.036   8.003   14.125   1.00   0.00   −0.537   11.04   −17.40       ATOM   92   HG   SER   7   −8.321   7.389   13.707   1.00   0.00   0.424   0.00   0.00       ATOM   93   N   SER   8   −10.804   10.685   13.409   1.00   0.00   −0.650   9.00   −17.40       ATOM   94   HN   SER   8   −10.641   10.929   14.396   1.00   0.00   0.440   0.00   0.00       ATOM   95   CA   SER   8   −10.589   11.636   12.366   1.00   0.00   0.158   9.40   4.00       ATOM   96   HA   SER   8   −11.084   11.271   11.466   1.00   0.00   0.053   0.00   0.00       ATOM   97   C   SER   8   −9.123   11.760   12.146   1.00   0.00   0.396   9.82   4.00       ATOM   98   O   SER   8   −8.351   12.030   13.066   1.00   0.00   −0.396   8.17   −17.40       ATOM   99   CB   SER   8   −11.078   13.052   12.647   1.00   0.00   0.007   12.77   4.00       ATOM   100   HB1   SER   8   −10.624   13.405   13.572   1.00   0.00   0.053   0.00   0.00       ATOM   101   HB2   SER   8   −12.163   13.038   12.745   1.00   0.00   0.053   0.00   0.00       ATOM   102   OG   SER   8   −10.699   13.891   11.570   1.00   0.00   −0.537   11.04   −17.40       ATOM   103   HG   SER   8   −10.032   14.600   11.905   1.00   0.00   0.424   0.00   0.00       ATOM   104   N   ASP   9   −8.702   11.568   10.888   1.00   0.00   −0.650   9.00   −17.40       ATOM   105   HN   ASP   9   −9.377   11.342   10.143   1.00   0.00   0.440   0.00   0.00       ATOM   106   CA   ASP   9   −7.310   11.679   10.587   1.00   0.00   0.158   9.40   4.00       ATOM   107   HA   ASP   9   −6.781   11.731   11.538   1.00   0.00   0.053   0.00   0.00       ATOM   108   C   ASP   9   −7.135   12.926   9.785   1.00   0.00   0.396   9.82   4.00       ATOM   109   O   ASP   9   −7.899   13.188   8.858   1.00   0.00   −0.396   8.17   −17.40       ATOM   110   CB   ASP   9   −6.774   10.512   9.735   1.00   0.00   −0.336   12.77   4.00       ATOM   111   HB1   ASP   9   −7.171   10.621   8.726   1.00   0.00   0.053   0.00   0.00       ATOM   112   HB2   ASP   9   −7.113   9.580   10.188   1.00   0.00   0.053   0.00   0.00       ATOM   113   CG   ASP   9   −5.254   10.592   9.732   1.00   0.00   0.297   9.82   4.00       ATOM   114   OD1   ASP   9   −4.690   11.150   10.710   1.00   0.00   −0.534   8.17   −18.95       ATOM   115   OD2   ASP   9   −4.634   10.102   8.751   1.00   0.00   −0.534   8.17   −18.95       ATOM   116   N   ILE   10   −6.124   13.745   10.132   1.00   0.00   −0.650   9.00   −17.40       ATOM   117   HN   ILE   10   −5.513   13.513   10.928   1.00   0.00   0.440   0.00   0.00       ATOM   118   CA   ILE   10   −5.910   14.944   9.377   1.00   0.00   0.158   9.40   4.00       ATOM   119   HA   ILE   10   −6.821   15.142   8.812   1.00   0.00   0.053   0.00   0.00       ATOM   120   C   ILE   10   −4.748   14.701   8.469   1.00   0.00   0.396   9.82   4.00       ATOM   121   O   ILE   10   −3.702   14.212   8.898   1.00   0.00   −0.396   8.17   −17.40       ATOM   122   CB   ILE   10   −5.627   16.146   10.225   1.00   0.00   −0.053   9.40   4.00       ATOM   123   HB   ILE   10   −4.826   15.887   10.918   1.00   0.00   0.053   0.00   0.00       ATOM   124   CG1   ILE   10   −6.860   16.478   11.081   1.00   0.00   −0.106   12.77   4.00       ATOM   125   HG1   ILE   10   −7.723   16.560   10.421   1.00   0.00   0.053   0.00   0.00       ATOM   126   HG1   ILE   10   −6.678   17.422   11.593   1.00   0.00   0.053   0.00   0.00       ATOM   127   CG2   ILE   10   −5.199   17.293   9.295   1.00   0.00   −0.159   16.15   4.00       ATOM   128   HG2   ILE   10   −4.986   18.182   9.888   1.00   0.00   0.053   0.00   0.00       ATOM   129   HG2   ILE   10   −4.304   17.001   8.745   1.00   0.00   0.053   0.00   0.00       ATOM   130   HG2   ILE   10   −6.002   17.509   8.591   1.00   0.00   0.053   0.00   0.00       ATOM   131   CD1   ILE   10   −7.182   15.427   12.142   1.00   0.00   −0.159   16.15   4.00       ATOM   132   HD1   ILE   10   −8.064   15.734   12.703   1.00   0.00   0.053   0.00   0.00       ATOM   133   HD1   ILE   10   −7.375   14.469   11.658   1.00   0.00   0.053   0.00   0.00       ATOM   134   HD1   ILE   10   −6.336   15.326   12.822   1.00   0.00   0.053   0.00   0.00       ATOM   135   N   ASN   11   −4.919   15.015   7.167   1.00   0.00   −0.650   9.00   −17.40       ATOM   136   HN   ASN   11   −5.804   15.440   6.857   1.00   0.00   0.440   0.00   0.00       ATOM   137   CA   ASN   11   −3.879   14.762   6.208   1.00   0.00   0.158   9.40   4.00       ATOM   138   HA   ASN   11   −2.944   14.632   6.754   1.00   0.00   0.053   0.00   0.00       ATOM   139   C   ASN   11   −3.805   15.942   5.288   1.00   0.00   0.396   9.82   4.00       ATOM   140   O   ASN   11   −4.642   16.843   5.348   1.00   0.00   −0.396   8.17   −17.40       ATOM   141   CB   ASN   11   −4.189   13.579   5.269   1.00   0.00   −0.106   12.77   4.00       ATOM   142   HB1   ASN   11   −3.371   13.416   4.566   1.00   0.00   0.053   0.00   0.00       ATOM   143   HB2   ASN   11   −5.095   13.766   4.694   1.00   0.00   0.053   0.00   0.00       ATOM   144   CG   ASN   11   −4.391   12.296   6.062   1.00   0.00   0.396   9.82   4.00       ATOM   145   OD1   ASN   11   −4.277   12.273   7.286   1.00   0.00   −0.396   8.17   −17.40       ATOM   146   ND2   ASN   11   −4.704   11.186   5.342   1.00   0.00   −0.879   13.25   −17.40       ATOM   147   HD2   ASN   11   −4.790   11.244   4.317   1.00   0.00   0.440   0.00   0.00       ATOM   148   HD2   ASN   11   −4.854   10.286   5.821   1.00   0.00   0.440   0.00   0.00       ATOM   149   N   CYS   12   −2.768   15.981   4.420   1.00   0.00   −0.650   9.00   −17.40       ATOM   150   HN   CYS   12   −2.010   15.285   4.478   1.00   0.00   0.440   0.00   0.00       ATOM   151   CA   CYS   12   −2.740   17.006   3.417   1.00   0.00   0.158   9.40   4.00       ATOM   152   HA   CYS   12   −3.714   17.023   2.929   1.00   0.00   0.053   0.00   0.00       ATOM   153   C   CYS   12   −1.656   16.664   2.441   1.00   0.00   0.396   9.82   4.00       ATOM   154   O   CYS   12   −1.627   15.575   1.871   1.00   0.00   −0.396   8.17   −17.40       ATOM   155   CB   CYS   12   −2.417   18.421   3.912   1.00   0.00   −0.041   12.77   4.00       ATOM   156   HB1   CYS   12   −1.342   18.605   3.902   1.00   0.00   0.053   0.00   0.00       ATOM   157   HB2   CYS   12   −2.770   18.571   4.931   1.00   0.00   0.053   0.00   0.00       ATOM   158   SG   CYS   12   −3.206   19.683   2.859   1.00   0.00   −0.065   19.93   −6.40       ATOM   159   N   THR   13   −0.745   17.632   2.223   1.00   0.00   −0.650   9.00   −17.40       ATOM   160   HN   THR   13   −0.843   18.500   2.767   1.00   0.00   0.440   0.00   0.00       ATOM   161   CA   THR   13   0.349   17.560   1.300   1.00   0.00   0.158   9.40   4.00       ATOM   162   HA   THR   13   −0.031   17.212   0.339   1.00   0.00   0.053   0.00   0.00       ATOM   163   C   THR   13   1.354   16.608   1.834   1.00   0.00   0.396   9.82   4.00       ATOM   164   O   THR   13   2.087   15.978   1.075   1.00   0.00   −0.396   8.17   −17.40       ATOM   165   CB   THR   13   1.032   18.883   1.112   1.00   0.00   0.060   9.40   4.00       ATOM   166   HB   THR   13   0.282   19.629   0.847   1.00   0.00   0.053   0.00   0.00       ATOM   167   OG1   THR   13   1.982   18.803   0.060   1.00   0.00   −0.537   11.04   −17.40       ATOM   168   HG1   THR   13   2.157   19.745   −0.317   1.00   0.00   0.424   0.00   0.00       ATOM   169   CG2   THR   13   1.726   19.271   2.427   1.00   0.00   −0.159   16.15   4.00       ATOM   170   HG2   THR   13   2.226   20.231   2.304   1.00   0.00   0.053   0.00   0.00       ATOM   171   HG2   THR   13   0.983   19.347   3.221   1.00   0.00   0.053   0.00   0.00       ATOM   172   HG2   THR   13   2.460   18.509   2.689   1.00   0.00   0.053   0.00   0.00       ATOM   173   N   LYS   14   1.392   16.511   3.176   1.00   0.00   −0.650   9.00   −17.40       ATOM   174   HN   LYS   14   0.691   17.050   3.704   1.00   0.00   0.440   0.00   0.00       ATOM   175   CA   LYS   14   2.317   15.727   3.936   1.00   0.00   0.158   9.40   4.00       ATOM   176   HA   LYS   14   3.270   16.250   4.006   1.00   0.00   0.053   0.00   0.00       ATOM   177   C   LYS   14   2.527   14.411   3.268   1.00   0.00   0.396   9.82   4.00       ATOM   178   O   LYS   14   1.760   13.468   3.452   1.00   0.00   −0.396   8.17   −17.40       ATOM   179   CB   LYS   14   1.790   15.476   5.357   1.00   0.00   −0.106   12.77   4.00       ATOM   180   HB1   LYS   14   2.484   14.884   5.954   1.00   0.00   0.053   0.00   0.00       ATOM   181   HB2   LYS   14   0.842   14.937   5.354   1.00   0.00   0.053   0.00   0.00       ATOM   182   CG   LYS   14   1.553   16.778   6.122   1.00   0.00   −0.106   12.77   4.00       ATOM   183   HG1   LYS   14   0.622   16.787   6.690   1.00   0.00   0.053   0.00   0.00       ATOM   184   HG2   LYS   14   1.501   17.658   5.480   1.00   0.00   0.053   0.00   0.00       ATOM   185   CD   LYS   14   2.644   17.095   7.143   1.00   0.00   −0.106   12.77   4.00       ATOM   186   HD1   LYS   14   3.223   16.220   7.438   1.00   0.00   0.053   0.00   0.00       ATOM   187   HD2   LYS   14   2.255   17.513   8.071   1.00   0.00   0.053   0.00   0.00       ATOM   188   CE   LYS   14   3.668   18.111   6.635   1.00   0.00   0.099   12.77   4.00       ATOM   189   HE1   LYS   14   3.160   18.923   6.115   1.00   0.00   0.053   0.00   0.00       ATOM   190   HE2   LYS   14   4.361   17.628   5.946   1.00   0.00   0.053   0.00   0.00       ATOM   191   NZ   LYS   14   4.431   18.670   7.771   1.00   0.00   −0.045   13.25   −39.20       ATOM   192   HZ1   LYS   14   5.118   19.352   7.420   1.00   0.00   0.280   0.00   0.00       ATOM   193   HZ2   LYS   14   3.784   19.137   8.422   1.00   0.00   0.280   0.00   0.00       ATOM   194   HZ3   LYS   14   4.922   17.909   8.262   1.00   0.00   0.280   0.00   0.00       ATOM   195   N   VAL   15   3.595   14.337   2.452   1.00   0.00   −0.650   9.00   −17.40       ATOM   196   HN   VAL   15   4.184   15.170   2.315   1.00   0.00   0.440   0.00   0.00       ATOM   197   CA   VAL   15   3.927   13.126   1.771   1.00   0.00   0.158   9.40   4.00       ATOM   198   HA   VAL   15   3.091   12.448   1.948   1.00   0.00   0.053   0.00   0.00       ATOM   199   C   VAL   15   5.198   12.653   2.385   1.00   0.00   0.396   9.82   4.00       ATOM   200   O   VAL   15   6.097   13.444   2.663   1.00   0.00   −0.396   8.17   −17.40       ATOM   201   CB   VAL   15   4.196   13.312   0.305   1.00   0.00   −0.053   9.40   4.00       ATOM   202   HB   VAL   15   4.506   12.357   −0.119   1.00   0.00   0.053   0.00   0.00       ATOM   203   CG1   VAL   15   2.907   13.800   −0.378   1.00   0.00   −0.159   16.15   4.00       ATOM   204   HG1   VAL   15   3.089   13.938   −1.443   1.00   0.00   0.053   0.00   0.00       ATOM   205   HG1   VAL   15   2.118   13.060   −0.238   1.00   0.00   0.053   0.00   0.00       ATOM   206   HG1   VAL   15   2.597   14.747   0.063   1.00   0.00   0.053   0.00   0.00       ATOM   207   CG2   VAL   15   5.385   14.275   0.145   1.00   0.00   −0.159   16.15   4.00       ATOM   208   HG2   VAL   15   5.594   14.421   −0.914   1.00   0.00   0.053   0.00   0.00       ATOM   209   HG2   VAL   15   5.140   15.233   0.602   1.00   0.00   0.053   0.00   0.00       ATOM   210   HG2   VAL   15   6.263   13.853   0.633   1.00   0.00   0.053   0.00   0.00       ATOM   211   N   LEU   16   5.295   11.337   2.640   1.00   0.00   −0.650   9.00   −17.40       ATOM   212   HN   LEU   16   4.511   10.702   2.428   1.00   0.00   0.440   0.00   0.00       ATOM   213   CA   LEU   16   6.504   10.835   3.209   1.00   0.00   0.158   9.40   4.00       ATOM   214   HA   LEU   16   6.661   11.447   4.096   1.00   0.00   0.053   0.00   0.00       ATOM   215   C   LEU   16   7.528   11.036   2.145   1.00   0.00   0.396   9.82   4.00       ATOM   216   O   LEU   16   7.248   10.819   0.967   1.00   0.00   −0.396   8.17   −17.40       ATOM   217   CB   LEU   16   6.391   9.342   3.589   1.00   0.00   −0.106   12.77   4.00       ATOM   218   HB1   LEU   16   6.283   8.773   2.665   1.00   0.00   0.053   0.00   0.00       ATOM   219   HB2   LEU   16   5.514   9.228   4.226   1.00   0.00   0.053   0.00   0.00       ATOM   220   CG   LEU   16   7.581   8.723   4.356   1.00   0.00   −0.053   9.40   4.00       ATOM   221   HG   LEU   16   7.741   9.248   5.297   1.00   0.00   0.053   0.00   0.00       ATOM   222   CD1   LEU   16   7.309   7.242   4.664   1.00   0.00   −0.159   16.15   4.00       ATOM   223   HD1   LEU   16   8.156   6.821   5.204   1.00   0.00   0.053   0.00   0.00       ATOM   224   HD1   LEU   16   6.410   7.156   5.275   1.00   0.00   0.053   0.00   0.00       ATOM   225   HD1   LEU   16   7.166   6.696   3.731   1.00   0.00   0.053   0.00   0.00       ATOM   226   CD2   LEU   16   8.922   8.904   3.626   1.00   0.00   −0.159   16.15   4.00       ATOM   227   HD2   LEU   16   9.720   8.449   4.212   1.00   0.00   0.053   0.00   0.00       ATOM   228   HD2   LEU   16   8.871   8.424   2.648   1.00   0.00   0.053   0.00   0.00       ATOM   229   HD2   LEU   16   9.126   9.967   3.498   1.00   0.00   0.053   0.00   0.00       ATOM   230   N   GLN   17   8.735   11.492   2.528   1.00   0.00   −0.650   9.00   −17.40       ATOM   231   HN   GLN   17   8.930   11.656   3.525   1.00   0.00   0.440   0.00   0.00       ATOM   232   CA   GLN   17   9.747   11.748   1.549   1.00   0.00   0.158   9.40   4.00       ATOM   233   HA   GLN   17   9.389   12.551   0.904   1.00   0.00   0.053   0.00   0.00       ATOM   234   C   GLN   17   9.958   10.492   0.776   1.00   0.00   0.396   9.82   4.00       ATOM   235   O   GLN   17   10.347   9.461   1.323   1.00   0.00   −0.396   8.17   −17.40       ATOM   236   CB   GLN   17   11.095   12.186   2.148   1.00   0.00   −0.106   12.77   4.00       ATOM   237   HB1   GLN   17   11.533   11.448   2.820   1.00   0.00   0.053   0.00   0.00       ATOM   238   HB2   GLN   17   11.034   13.103   2.733   1.00   0.00   0.053   0.00   0.00       ATOM   239   CG   GLN   17   12.173   12.456   1.096   1.00   0.00   −0.106   12.77   4.00       ATOM   240   HG1   GLN   17   11.813   13.254   0.447   1.00   0.00   0.053   0.00   0.00       ATOM   241   HG2   GLN   17   12.329   11.535   0.533   1.00   0.00   0.053   0.00   0.00       ATOM   242   CD   GLN   17   13.442   12.873   1.825   1.00   0.00   0.396   9.82   4.00       ATOM   243   OE1   GLN   17   14.493   13.066   1.215   1.00   0.00   −0.396   8.17   −17.40       ATOM   244   NE2   GLN   17   13.344   13.021   3.173   1.00   0.00   −0.879   13.25   −17.40       ATOM   245   HE2   GLN   17   12.445   12.849   3.645   1.00   0.00   0.440   0.00   0.00       ATOM   246   HE2   GLN   17   14.168   13.304   3.721   1.00   0.00   0.440   0.00   0.00       ATOM   247   N   GLY   18   9.676   10.561   −0.538   1.00   0.00   −0.650   9.00   −17.40       ATOM   248   HN   GLY   18   9.360   11.454   −0.942   1.00   0.00   0.440   0.00   0.00       ATOM   249   CA   GLY   18   9.808   9.415   −1.381   1.00   0.00   0.105   9.40   4.00       ATOM   250   HA1   GLY   18   9.994   8.567   −0.721   1.00   0.00   0.053   0.00   0.00       ATOM   251   HA2   GLY   18   10.648   9.616   −2.044   1.00   0.00   0.053   0.00   0.00       ATOM   252   C   GLY   18   8.520   9.286   −2.120   1.00   0.00   0.396   9.82   4.00       ATOM   253   O   GLY   18   7.603   10.084   −1.937   1.00   0.00   −0.396   8.17   −17.40       ATOM   254   N   ASP   19   8.421   8.260   −2.983   1.00   0.00   −0.650   9.00   −17.40       ATOM   255   HN   ASP   19   9.213   7.613   −3.103   1.00   0.00   0.440   0.00   0.00       ATOM   256   CA   ASP   19   7.220   8.062   −3.735   1.00   0.00   0.158   9.40   4.00       ATOM   257   HA   ASP   19   7.030   8.982   −4.286   1.00   0.00   0.053   0.00   0.00       ATOM   258   C   ASP   19   6.133   7.771   −2.759   1.00   0.00   0.396   9.82   4.00       ATOM   259   O   ASP   19   5.016   8.272   −2.886   1.00   0.00   −0.396   8.17   −17.40       ATOM   260   CB   ASP   19   7.308   6.867   −4.700   1.00   0.00   −0.336   12.77   4.00       ATOM   261   HB1   ASP   19   6.308   6.676   −5.090   1.00   0.00   0.053   0.00   0.00       ATOM   262   HB2   ASP   19   7.677   6.008   −4.138   1.00   0.00   0.053   0.00   0.00       ATOM   263   CG   ASP   19   8.268   7.239   −5.820   1.00   0.00   0.297   9.82   4.00       ATOM   264   OD1   ASP   19   8.610   8.447   −5.927   1.00   0.00   −0.534   8.17   −18.95       ATOM   265   OD2   ASP   19   8.675   6.322   −6.582   1.00   0.00   −0.534   8.17   −18.95       ATOM   266   N   VAL   20   6.447   6.958   −1.735   1.00   0.00   −0.650   9.00   −17.40       ATOM   267   HN   VAL   20   7.407   6.596   −1.644   1.00   0.00   0.440   0.00   0.00       ATOM   268   CA   VAL   20   5.456   6.592   −0.771   1.00   0.00   0.158   9.40   4.00       ATOM   269   HA   VAL   20   4.675   6.025   −1.278   1.00   0.00   0.053   0.00   0.00       ATOM   270   C   VAL   20   4.895   7.838   −0.177   1.00   0.00   0.396   9.82   4.00       ATOM   271   O   VAL   20   5.556   8.874   −0.117   1.00   0.00   −0.396   8.17   −17.40       ATOM   272   CB   VAL   20   5.996   5.762   0.357   1.00   0.00   −0.053   9.40   4.00       ATOM   273   HB   VAL   20   5.190   5.571   1.066   1.00   0.00   0.053   0.00   0.00       ATOM   274   CG1   VAL   20   6.526   4.437   −0.217   1.00   0.00   −0.159   16.15   4.00       ATOM   275   HG1   VAL   20   6.922   3.822   0.591   1.00   0.00   0.053   0.00   0.00       ATOM   276   HG1   VAL   20   5.714   3.904   −0.712   1.00   0.00   0.053   0.00   0.00       ATOM   277   HG1   VAL   20   7.317   4.643   −0.937   1.00   0.00   0.053   0.00   0.00       ATOM   278   CG2   VAL   20   7.054   6.588   1.107   1.00   0.00   −0.159   16.15   4.00       ATOM   279   HG2   VAL   20   7.457   5.999   1.931   1.00   0.00   0.053   0.00   0.00       ATOM   280   HG2   VAL   20   7.859   6.854   0.422   1.00   0.00   0.053   0.00   0.00       ATOM   281   HG2   VAL   20   6.595   7.495   1.499   1.00   0.00   0.053   0.00   0.00       ATOM   282   N   ASN   21   3.625   7.757   0.261   1.00   0.00   −0.650   9.00   −17.40       ATOM   283   HN   ASN   21   3.112   6.871   0.144   1.00   0.00   0.440   0.00   0.00       ATOM   284   CA   ASN   21   2.967   8.861   0.882   1.00   0.00   0.158   9.40   4.00       ATOM   285   HA   ASN   21   3.577   9.730   0.639   1.00   0.00   0.053   0.00   0.00       ATOM   286   C   ASN   21   2.950   8.537   2.336   1.00   0.00   0.396   9.82   4.00       ATOM   287   O   ASN   21   2.614   7.421   2.729   1.00   0.00   −0.396   8.17   −17.40       ATOM   288   CB   ASN   21   1.508   9.014   0.415   1.00   0.00   −0.106   12.77   4.00       ATOM   289   HB1   ASN   21   0.901   8.224   0.858   1.00   0.00   0.053   0.00   0.00       ATOM   290   HB2   ASN   21   1.466   8.939   −0.671   1.00   0.00   0.053   0.00   0.00       ATOM   291   CG   ASN   21   0.978   10.370   0.853   1.00   0.00   0.396   9.82   4.00       ATOM   292   OD1   ASN   21   −0.156   10.731   0.541   1.00   0.00   −0.396   8.17   −17.40       ATOM   293   ND2   ASN   21   1.819   11.148   1.585   1.00   0.00   −0.879   13.25   −17.40       ATOM   294   HD2   ASN   21   2.760   10.805   1.823   1.00   0.00   0.440   0.00   0.00       ATOM   295   HD2   ASN   21   1.514   12.079   1.900   1.00   0.00   0.440   0.00   0.00       ATOM   296   N   GLU   22   3.337   9.508   3.178   1.00   0.00   −0.650   9.00   −17.40       ATOM   297   HN   GLU   22   3.640   10.419   2.805   1.00   0.00   0.440   0.00   0.00       ATOM   298   CA   GLU   22   3.330   9.282   4.589   1.00   0.00   0.158   9.40   4.00       ATOM   299   HA   GLU   22   3.936   8.392   4.759   1.00   0.00   0.053   0.00   0.00       ATOM   300   C   GLU   22   1.903   9.081   4.974   1.00   0.00   0.396   9.82   4.00       ATOM   301   O   GLU   22   1.594   8.392   5.945   1.00   0.00   −0.396   8.17   −17.40       ATOM   302   CB   GLU   22   3.979   10.424   5.394   1.00   0.00   −0.106   12.77   4.00       ATOM   303   HB1   GLU   22   5.038   10.453   5.140   1.00   0.00   0.053   0.00   0.00       ATOM   304   HB2   GLU   22   3.837   10.211   6.453   1.00   0.00   0.053   0.00   0.00       ATOM   305   CG   GLU   22   3.414   11.818   5.135   1.00   0.00   −0.106   12.77   4.00       ATOM   306   HG1   GLU   22   2.425   11.839   5.592   1.00   0.00   0.053   0.00   0.00       ATOM   307   HG2   GLU   22   3.372   11.937   4.052   1.00   0.00   0.053   0.00   0.00       ATOM   308   CD   GLU   22   4.376   12.801   5.789   1.00   0.00   0.399   9.82   4.00       ATOM   309   OE1   GLU   22   5.429   12.340   6.304   1.00   0.00   −0.396   8.17   −18.95       ATOM   310   OE2   GLU   22   4.078   14.025   5.778   1.00   0.00   −0.427   8.17   −18.95       ATOM   312   N   ILE   23   0.996   9.677   4.182   1.00   0.00   −0.650   9.00   −17.40       ATOM   313   HN   ILE   23   1.332   10.253   3.397   1.00   0.00   0.440   0.00   0.00       ATOM   314   CA   ILE   23   −0.416   9.548   4.378   1.00   0.00   0.158   9.40   4.00       ATOM   315   HA   ILE   23   −0.610   9.980   5.359   1.00   0.00   0.053   0.00   0.00       ATOM   316   C   ILE   23   −0.690   8.080   4.313   1.00   0.00   0.396   9.82   4.00       ATOM   317   O   ILE   23   −1.640   7.594   4.918   1.00   0.00   −0.396   8.17   −17.40       ATOM   318   CB   ILE   23   −1.206   10.137   3.240   1.00   0.00   −0.053   9.40   4.00       ATOM   319   HB   ILE   23   −0.853   9.663   2.323   1.00   0.00   0.053   0.00   0.00       ATOM   320   CG1   ILE   23   −0.924   11.636   3.040   1.00   0.00   −0.106   12.77   4.00       ATOM   321   HG1   ILE   23   −1.404   11.954   2.114   1.00   0.00   0.053   0.00   0.00       ATOM   322   HG1   ILE   23   0.155   11.776   2.980   1.00   0.00   0.053   0.00   0.00       ATOM   323   CG2   ILE   23   −2.688   9.825   3.505   1.00   0.00   −0.159   16.15   4.00       ATOM   324   HG2   ILE   23   −3.296   10.236   2.699   1.00   0.00   0.053   0.00   0.00       ATOM   325   HG2   ILE   23   −2.829   8.745   3.551   1.00   0.00   0.053   0.00   0.00       ATOM   326   HG2   ILE   23   −2.990   10.271   4.452   1.00   0.00   0.053   0.00   0.00       ATOM   327   CD1   ILE   23   −1.446   12.526   4.163   1.00   0.00   −0.159   16.15   4.00       ATOM   328   HD1   ILE   23   −1.205   13.566   3.944   1.00   0.00   0.053   0.00   0.00       ATOM   329   HD1   ILE   23   −2.527   12.412   4.244   1.00   0.00   0.053   0.00   0.00       ATOM   330   HD1   ILE   23   −0.978   12.236   5.104   1.00   0.00   0.053   0.00   0.00       ATOM   331   N   GLN   24   0.094   7.360   3.489   1.00   0.00   −0.650   9.00   −17.40       ATOM   332   HN   GLN   24   0.817   7.860   2.953   1.00   0.00   0.440   0.00   0.00       ATOM   333   CA   GLN   24   −0.012   5.941   3.307   1.00   0.00   0.158   9.40   4.00       ATOM   334   HA   GLN   24   −1.044   5.625   3.160   1.00   0.00   0.053   0.00   0.00       ATOM   335   C   GLN   24   0.514   5.180   4.496   1.00   0.00   0.396   9.82   4.00       ATOM   336   O   GLN   24   −0.042   4.135   4.836   1.00   0.00   −0.396   8.17   −17.40       ATOM   337   CB   GLN   24   0.740   5.457   2.056   1.00   0.00   −0.106   12.77   4.00       ATOM   338   HB1   GLN   24   0.724   4.372   1.952   1.00   0.00   0.053   0.00   0.00       ATOM   339   HB2   GLN   24   1.790   5.747   2.061   1.00   0.00   0.053   0.00   0.00       ATOM   340   CG   GLN   24   0.147   6.019   0.760   1.00   0.00   −0.106   12.77   4.00       ATOM   341   HG1   GLN   24   0.206   7.106   0.795   1.00   0.00   0.053   0.00   0.00       ATOM   342   HG2   GLN   24   −0.891   5.696   0.686   1.00   0.00   0.053   0.00   0.00       ATOM   343   CD   GLN   24   0.953   5.482   −0.412   1.00   0.00   0.396   9.82   4.00       ATOM   344   OE1   GLN   24   1.977   4.826   −0.230   1.00   0.00   −0.396   8.17   −17.40       ATOM   345   NE2   GLN   24   0.483   5.773   −1.655   1.00   0.00   −0.879   13.25   −17.40       ATOM   346   HE2   GLN   24   −0.379   6.325   −1.763   1.00   0.00   0.440   0.00   0.00       ATOM   347   HE2   GLN   24   0.989   5.440   −2.488   1.00   0.00   0.440   0.00   0.00       ATOM   348   N   LYS   25   1.583   5.705   5.148   1.00   0.00   −0.650   9.00   −17.40       ATOM   349   HN   LYS   25   1.885   6.639   4.836   1.00   0.00   0.440   0.00   0.00       ATOM   350   CA   LYS   25   2.354   5.118   6.228   1.00   0.00   0.158   9.40   4.00       ATOM   351   HA   LYS   25   3.275   4.714   5.808   1.00   0.00   0.053   0.00   0.00       ATOM   352   C   LYS   25   1.662   4.000   6.960   1.00   0.00   0.396   9.82   4.00       ATOM   353   O   LYS   25   2.026   2.844   6.764   1.00   0.00   −0.396   8.17   −17.40       ATOM   354   CB   LYS   25   2.887   6.155   7.237   1.00   0.00   −0.106   12.77   4.00       ATOM   355   HB1   LYS   25   2.094   6.726   7.720   1.00   0.00   0.053   0.00   0.00       ATOM   356   HB2   LYS   25   3.546   6.893   6.781   1.00   0.00   0.053   0.00   0.00       ATOM   357   CG   LYS   25   3.694   5.524   8.373   1.00   0.00   −0.106   12.77   4.00       ATOM   358   HG1   LYS   25   4.416   4.832   7.938   1.00   0.00   0.053   0.00   0.00       ATOM   359   HG2   LYS   25   3.005   4.993   9.030   1.00   0.00   0.053   0.00   0.00       ATOM   360   CD   LYS   25   4.466   6.534   9.222   1.00   0.00   −0.106   12.77   4.00       ATOM   361   HD1   LYS   25   3.846   7.349   9.595   1.00   0.00   0.053   0.00   0.00       ATOM   362   HD2   LYS   25   5.282   7.016   8.685   1.00   0.00   0.053   0.00   0.00       ATOM   363   CE   LYS   25   5.110   5.917   10.464   1.00   0.00   0.099   12.77   4.00       ATOM   364   HE1   LYS   25   4.349   5.434   11.077   1.00   0.00   0.053   0.00   0.00       ATOM   365   HE2   LYS   25   5.600   6.691   11.053   1.00   0.00   0.053   0.00   0.00       ATOM   366   NZ   LYS   25   6.116   4.908   10.064   1.00   0.00   −0.045   13.25   −39.20       ATOM   367   HZ1   LYS   25   6.544   4.497   10.905   1.00   0.00   0.280   0.00   0.00       ATOM   368   HZ2   LYS   25   5.659   4.165   9.515   1.00   0.00   0.280   0.00   0.00       ATOM   369   HZ3   LYS   25   6.845   5.357   9.492   1.00   0.00   0.280   0.00   0.00       ATOM   370   N   VAL   26   0.668   4.255   7.834   1.00   0.00   −0.650   9.00   −17.40       ATOM   371   HN   VAL   26   0.210   3.442   8.272   1.00   0.00   0.440   0.00   0.00       ATOM   372   CA   VAL   26   0.191   5.545   8.208   1.00   0.00   0.158   9.40   4.00       ATOM   373   HA   VAL   26   1.046   6.051   8.655   1.00   0.00   0.053   0.00   0.00       ATOM   374   C   VAL   26   −0.912   5.293   9.173   1.00   0.00   0.396   9.82   4.00       ATOM   375   O   VAL   26   −1.283   4.147   9.416   1.00   0.00   −0.396   8.17   −17.40       ATOM   376   CB   VAL   26   −0.398   6.292   7.068   1.00   0.00   −0.053   9.40   4.00       ATOM   377   HB   VAL   26   0.383   6.329   6.309   1.00   0.00   0.053   0.00   0.00       ATOM   378   CG1   VAL   26   −1.621   5.477   6.633   1.00   0.00   −0.159   16.15   4.00       ATOM   379   HG1   VAL   26   −2.107   5.971   5.791   1.00   0.00   0.053   0.00   0.00       ATOM   380   HG1   VAL   26   −1.304   4.477   6.333   1.00   0.00   0.053   0.00   0.00       ATOM   381   HG1   VAL   26   −2.322   5.401   7.464   1.00   0.00   0.053   0.00   0.00       ATOM   382   CG2   VAL   26   −0.633   7.769   7.450   1.00   0.00   −0.159   16.15   4.00       ATOM   383   HG2   VAL   26   −1.065   8.299   6.601   1.00   0.00   0.053   0.00   0.00       ATOM   384   HG2   VAL   26   −1.316   7.821   8.297   1.00   0.00   0.053   0.00   0.00       ATOM   385   HG2   VAL   26   0.316   8.230   7.721   1.00   0.00   0.053   0.00   0.00       ATOM   386   N   LYS   27   −1.470   6.377   9.731   1.00   0.00   −0.650   9.00   −17.40       ATOM   387   HN   LYS   27   −1.081   7.304   9.506   1.00   0.00   0.440   0.00   0.00       ATOM   388   CA   LYS   27   −2.577   6.298   10.621   1.00   0.00   0.158   9.40   4.00       ATOM   389   HA   LYS   27   −2.180   5.771   11.489   1.00   0.00   0.053   0.00   0.00       ATOM   390   C   LYS   27   −3.601   5.535   9.856   1.00   0.00   0.396   9.82   4.00       ATOM   391   O   LYS   27   −4.312   4.694   10.402   1.00   0.00   −0.396   8.17   −17.40       ATOM   392   CB   LYS   27   −3.158   7.699   10.882   1.00   0.00   −0.106   12.77   4.00       ATOM   393   HB1   LYS   27   −3.596   8.055   9.949   1.00   0.00   0.053   0.00   0.00       ATOM   394   HB2   LYS   27   −2.339   8.342   11.203   1.00   0.00   0.053   0.00   0.00       ATOM   395   CG   LYS   27   −4.247   7.801   11.950   1.00   0.00   −0.106   12.77   4.00       ATOM   396   HG1   LYS   27   −5.021   7.039   11.860   1.00   0.00   0.053   0.00   0.00       ATOM   397   HG2   LYS   27   −4.784   8.749   11.940   1.00   0.00   0.053   0.00   0.00       ATOM   398   CD   LYS   27   −3.723   7.662   13.378   1.00   0.00   −0.106   12.77   4.00       ATOM   399   HD1   LYS   27   −3.727   6.637   13.750   1.00   0.00   0.053   0.00   0.00       ATOM   400   HD2   LYS   27   −4.294   8.228   14.113   1.00   0.00   0.053   0.00   0.00       ATOM   401   CE   LYS   27   −2.284   8.134   13.554   1.00   0.00   0.099   12.77   4.00       ATOM   402   HE1   LYS   27   −2.180   9.151   13.176   1.00   0.00   0.053   0.00   0.00       ATOM   403   HE2   LYS   27   −1.610   7.477   13.002   1.00   0.00   0.053   0.00   0.00       ATOM   404   NZ   LYS   27   −1.921   8.109   14.987   1.00   0.00   −0.045   13.25   −39.20       ATOM   405   HZ1   LYS   27   −0.948   8.428   15.100   1.00   0.00   0.280   0.00   0.00       ATOM   406   HZ2   LYS   27   −2.550   8.732   15.512   1.00   0.00   0.280   0.00   0.00       ATOM   407   HZ3   LYS   27   −2.010   7.148   15.347   1.00   0.00   0.280   0.00   0.00       ATOM   408   N   LEU   28   −3.673   5.810   8.541   1.00   0.00   −0.650   9.00   −17.40       ATOM   409   HN   LEU   28   −3.010   6.481   8.127   1.00   0.00   0.440   0.00   0.00       ATOM   410   CA   LEU   28   −4.652   5.187   7.710   1.00   0.00   0.158   9.40   4.00       ATOM   411   HA   LEU   28   −5.649   5.421   8.081   1.00   0.00   0.053   0.00   0.00       ATOM   412   C   LEU   28   −4.454   3.709   7.726   1.00   0.00   −0.396   9.82   4.00       ATOM   413   O   LEU   28   −5.289   2.982   8.255   1.00   0.00   −0.396   8.17   −17.40       ATOM   414   CB   LEU   28   −4.526   5.714   6.261   1.00   0.00   −0.106   12.77   4.00       ATOM   415   HB1   LEU   28   −3.536   5.427   5.904   1.00   0.00   0.053   0.00   0.00       ATOM   416   HB2   LEU   28   −4.644   6.796   6.306   1.00   0.00   0.053   0.00   0.00       ATOM   417   CG   LEU   28   −5.514   5.233   5.176   1.00   0.00   −0.053   9.40   4.00       ATOM   418   HG   LEU   28   −6.526   5.510   5.468   1.00   0.00   0.053   0.00   0.00       ATOM   419   CD1   LEU   28   −5.155   5.900   3.840   1.00   0.00   −0.159   16.15   4.00       ATOM   420   HD1   LEU   28   −5.848   5.565   3.068   1.00   0.00   0.053   0.00   0.00       ATOM   421   HD1   LEU   28   −5.223   6.982   3.944   1.00   0.00   0.053   0.00   0.00       ATOM   422   HD1   LEU   28   −4.138   5.625   3.558   1.00   0.00   0.053   0.00   0.00       ATOM   423   CD2   LEU   28   −5.600   3.704   5.027   1.00   0.00   −0.159   16.15   4.00       ATOM   424   HD2   LEU   28   −6.316   3.454   4.244   1.00   0.00   0.053   0.00   0.00       ATOM   425   HD2   LEU   28   −4.619   3.308   4.761   1.00   0.00   0.053   0.00   0.00       ATOM   426   HD2   LEU   28   −5.925   3.264   5.969   1.00   0.00   0.053   0.00   0.00       ATOM   427   N   GLU   29   −3.318   3.204   7.212   1.00   0.00   −0.650   9.00   −17.40       ATOM   428   HN   GLU   29   −2.547   3.812   6.901   1.00   0.00   0.440   0.00   0.00       ATOM   429   CA   GLU   29   −3.233   1.772   7.118   1.00   0.00   0.158   9.40   4.00       ATOM   430   HA   GLU   29   −4.108   1.366   6.611   1.00   0.00   0.053   0.00   0.00       ATOM   431   C   GLU   29   −3.154   1.159   8.475   1.00   0.00   0.396   9.82   4.00       ATOM   432   O   GLU   29   −3.870   0.204   8.772   1.00   0.00   −0.396   8.17   −17.40       ATOM   433   CB   GLU   29   −2.067   1.245   6.258   1.00   0.00   −0.106   12.77   4.00       ATOM   434   HB1   GLU   29   −2.179   1.653   5.253   1.00   0.00   0.053   0.00   0.00       ATOM   435   HB2   GLU   29   −2.125   0.156   6.245   1.00   0.00   0.053   0.00   0.00       ATOM   436   CG   GLU   29   −0.666   1.614   6.738   1.00   0.00   −0.106   12.77   4.00       ATOM   437   HG1   GLU   29   −0.572   1.221   7.750   1.00   0.00   0.053   0.00   0.00       ATOM   438   HG2   GLU   29   −0.605   2.701   6.709   1.00   0.00   0.053   0.00   0.00       ATOM   439   CD   GLU   29   0.310   0.956   5.771   1.00   0.00   0.399   9.82   4.00       ATOM   440   OE1   GLU   29   0.543   1.536   4.677   1.00   0.00   −0.396   8.17   −18.95       ATOM   441   OE2   GLU   29   0.833   −0.139   6.112   1.00   0.00   −0.427   8.17   −18.95       ATOM   443   N   ILE   30   −2.306   1.718   9.353   1.00   0.00   −0.650   9.00   −17.40       ATOM   444   HN   ILE   30   −1.778   2.565   9.100   1.00   0.00   0.440   0.00   0.00       ATOM   445   CA   ILE   30   −2.144   1.123   10.644   1.00   0.00   0.158   9.40   4.00       ATOM   446   HA   ILE   30   −1.802   0.093   10.535   1.00   0.00   0.053   0.00   0.00       ATOM   447   C   ILE   30   −3.446   1.132   11.371   1.00   0.00   0.396   9.82   4.00       ATOM   448   O   ILE   30   −3.891   0.098   11.865   1.00   0.00   −0.396   8.17   −17.40       ATOM   449   CB   ILE   30   −1.144   1.855   11.488   1.00   0.00   −0.053   9.40   4.00       ATOM   450   HB   ILE   30   −1.270   2.925   11.325   1.00   0.00   0.053   0.00   0.00       ATOM   451   CG1   ILE   30   0.280   1.553   10.998   1.00   0.00   −0.106   12.77   4.00       ATOM   452   HG1   ILE   30   0.518   0.489   10.980   1.00   0.00   0.053   0.00   0.00       ATOM   453   HG1   ILE   30   1.057   2.008   11.611   1.00   0.00   0.053   0.00   0.00       ATOM   454   CG2   ILE   30   −1.398   1.504   12.960   1.00   0.00   −0.159   16.15   4.00       ATOM   455   HG2   ILE   30   −0.678   2.028   13.588   1.00   0.00   0.053   0.00   0.00       ATOM   456   HG2   ILE   30   −2.408   1.804   13.236   1.00   0.00   0.053   0.00   0.00       ATOM   457   HG2   ILE   30   −1.287   0.428   13.102   1.00   0.00   0.053   0.00   0.00       ATOM   458   CD1   ILE   30   0.554   2.044   9.582   1.00   0.00   −0.159   16.15   4.00       ATOM   459   HD1   ILE   30   1.578   1.796   9.302   1.00   0.00   0.053   0.00   0.00       ATOM   460   HD1   ILE   30   −0.137   1.562   8.889   1.00   0.00   0.053   0.00   0.00       ATOM   461   HD1   ILE   30   0.417   3.124   9.538   1.00   0.00   0.053   0.00   0.00       ATOM   462   N   LEU   31   −4.114   2.295   11.440   1.00   0.00   −0.650   9.00   −17.40       ATOM   463   HN   LEU   31   −3.762   3.140   10.967   1.00   0.00   0.440   0.00   0.00       ATOM   464   CA   LEU   31   −5.331   2.320   12.192   1.00   0.00   0.158   9.40   4.00       ATOM   465   HA   LEU   31   −5.170   1.942   13.202   1.00   0.00   0.053   0.00   0.00       ATOM   466   C   LEU   31   −6.367   1.480   11.547   1.00   0.00   0.396   9.82   4.00       ATOM   467   O   LEU   31   −7.063   0.724   12.224   1.00   0.00   −0.396   8.17   −17.40       ATOM   468   CB   LEU   31   −5.913   3.721   12.409   1.00   0.00   −0.106   12.77   4.00       ATOM   469   HB1   LEU   31   −6.956   3.683   12.722   1.00   0.00   0.053   0.00   0.00       ATOM   470   HB2   LEU   31   −5.875   4.321   11.500   1.00   0.00   0.053   0.00   0.00       ATOM   471   CG   LEU   31   −5.149   4.496   13.490   1.00   0.00   −0.053   9.40   4.00       ATOM   472   HG   LEU   31   −5.139   3.951   14.434   1.00   0.00   0.053   0.00   0.00       ATOM   473   CD1   LEU   31   −3.690   4.736   13.076   1.00   0.00   −0.159   16.15   4.00       ATOM   474   HD1   LEU   31   −3.174   5.287   13.862   1.00   0.00   0.053   0.00   0.00       ATOM   475   HD1   LEU   31   −3.193   3.778   12.919   1.00   0.00   0.053   0.00   0.00       ATOM   476   HD1   LEU   31   −3.664   5.313   12.151   1.00   0.00   0.053   0.00   0.00       ATOM   477   CD2   LEU   31   −5.912   5.765   13.899   1.00   0.00   −0.159   16.15   4.00       ATOM   478   HD2   LEU   31   −5.349   6.296   14.666   1.00   0.00   0.053   0.00   0.00       ATOM   479   HD2   LEU   31   −6.037   6.410   13.029   1.00   0.00   0.053   0.00   0.00       ATOM   480   HD2   LEU   31   −6.891   5.490   14.291   1.00   0.00   0.053   0.00   0.00       ATOM   481   N   THR   32   −6.493   1.562   10.215   1.00   0.00   −0.650   9.00   −17.40       ATOM   482   HN   THR   32   −5.868   2.150   9.644   1.00   0.00   0.440   0.00   0.00       ATOM   483   CA   THR   32   −7.538   0.791   9.633   1.00   0.00   0.158   9.40   4.00       ATOM   484   HA   THR   32   −8.441   0.919   10.229   1.00   0.00   0.053   0.00   0.00       ATOM   485   C   THR   32   −7.126   −0.642   9.623   1.00   0.00   0.396   9.82   4.00       ATOM   486   O   THR   32   −6.930   −1.267   10.663   1.00   0.00   −0.396   8.17   −17.40       ATOM   467   CB   THR   32   −7.960   1.241   8.250   1.00   0.00   0.060   9.40   4.00       ATOM   488   HB   THR   32   −8.726   0.553   7.892   1.00   0.00   0.053   0.00   0.00       ATOM   489   OG1   THR   32   −6.888   1.210   7.318   1.00   0.00   −0.537   11.04   −17.40       ATOM   490   HG1   THR   32   −6.649   2.171   7.035   1.00   0.00   0.424   0.00   0.00       ATOM   491   CG2   THR   32   −8.514   2.670   8.365   1.00   0.00   −0.159   16.15   4.00       ATOM   492   HG2   THR   32   −8.826   3.019   7.380   1.00   0.00   0.053   0.00   0.00       ATOM   493   HG2   THR   32   −9.369   2.675   9.040   1.00   0.00   0.053   0.00   0.00       ATOM   494   HG2   THR   32   −7.739   3.330   8.755   1.00   0.00   0.053   0.00   0.00       ATOM   495   N   VAL   33   −6.936   −1.186   8.421   1.00   0.00   −0.650   9.00   −17.40       ATOM   496   HN   VAL   33   −6.941   −0.577   7.590   1.00   0.00   0.440   0.00   0.00       ATOM   497   CA   VAL   33   −6.727   −2.579   8.252   1.00   0.00   0.158   9.40   4.00       ATOM   498   HA   VAL   33   −7.581   −3.173   8.574   1.00   0.00   0.053   0.00   0.00       ATOM   499   C   VAL   33   −5.554   −3.083   9.028   1.00   0.00   0.396   9.82   4.00       ATOM   500   O   VAL   33   −5.651   −4.156   9.620   1.00   0.00   −0.396   8.17   −17.40       ATOM   501   CB   VAL   33   −6.484   −2.949   6.817   1.00   0.00   −0.053   9.40   4.00       ATOM   502   HB   VAL   33   −7.329   −2.602   6.222   1.00   0.00   0.053   0.00   0.00       ATOM   503   CG1   VAL   33   −5.185   −2.269   6.350   1.00   0.00   −0.159   16.15   4.00       ATOM   504   HG1   VAL   33   −4.993   −2.527   5.308   1.00   0.00   0.053   0.00   0.00       ATOM   505   HG1   VAL   33   −5.286   −1.187   6.442   1.00   0.00   0.053   0.00   0.00       ATOM   506   HG1   VAL   33   −4.353   −2.609   6.967   1.00   0.00   0.053   0.00   0.00       ATOM   507   CG2   VAL   33   −6.450   −4.483   6.704   1.00   0.00   −0.159   16.15   4.00       ATOM   508   HG2   VAL   33   −6.274   −4.767   5.666   1.00   0.00   0.053   0.00   0.00       ATOM   509   HG2   VAL   33   −5.648   −4.876   7.329   1.00   0.00   0.053   0.00   0.00       ATOM   510   HG2   VAL   33   −7.403   −4.893   7.036   1.00   0.00   0.053   0.00   0.00       ATOM   511   N   LYS   34   −4.432   −2.337   9.076   1.00   0.00   −0.650   9.00   −17.40       ATOM   512   HN   LYS   34   −4.423   −1.370   8.720   1.00   0.00   0.440   0.00   0.00       ATOM   513   CA   LYS   34   −3.247   −2.928   9.637   1.00   0.00   0.158   9.40   4.00       ATOM   514   HA   LYS   34   −2.914   −3.802   9.077   1.00   0.00   0.053   0.00   0.00       ATOM   515   C   LYS   34   −3.449   −3.381   11.047   1.00   0.00   0.396   9.82   4.00       ATOM   516   O   LYS   34   −3.224   −4.551   11.351   1.00   0.00   −0.396   8.17   −17.40       ATOM   517   CB   LYS   34   −2.001   −2.025   9.609   1.00   0.00   −0.106   12.77   4.00       ATOM   518   HB1   LYS   34   −2.133   −1.147   10.241   1.00   0.00   0.053   0.00   0.00       ATOM   519   HB2   LYS   34   −1.788   −1.673   8.599   1.00   0.00   0.053   0.00   0.00       ATOM   520   CG   LYS   34   −0.760   −2.772   10.109   1.00   0.00   −0.106   12.77   4.00       ATOM   521   HG1   LYS   34   −0.752   −3.762   9.653   1.00   0.00   0.053   0.00   0.00       ATOM   522   HG2   LYS   34   −0.823   −2.847   11.194   1.00   0.00   0.053   0.00   0.00       ATOM   523   CD   LYS   34   0.573   −2.102   9.772   1.00   0.00   −0.106   12.77   4.00       ATOM   524   HD1   LYS   34   0.665   −1.094   10.178   1.00   0.00   0.053   0.00   0.00       ATOM   525   HD2   LYS   34   0.745   −1.997   8.700   1.00   0.00   0.053   0.00   0.00       ATOM   526   CE   LYS   34   1.789   −2.866   10.305   1.00   0.00   0.099   12.77   4.00       ATOM   527   HE1   LYS   34   1.666   −3.076   11.367   1.00   0.00   0.053   0.00   0.00       ATOM   528   HE2   LYS   34   2.695   −2.275   10.168   1.00   0.00   0.053   0.00   0.00       ATOM   529   NZ   LYS   34   1.946   −4.148   9.583   1.00   0.00   −0.045   13.25   −39.20       ATOM   530   HZ1   LYS   34   2.766   −4.651   9.950   1.00   0.00   0.280   0.00   0.00       ATOM   531   HZ2   LYS   34   1.102   −4.723   9.716   1.00   0.00   0.280   0.00   0.00       ATOM   532   HZ3   LYS   34   2.079   −3.962   8.578   1.00   0.00   0.280   0.00   0.00       ATOM   533   N   PHE   35   −3.909   −2.515   11.965   1.00   0.00   −0.650   9.00   −17.40       ATOM   534   HN   PHE   35   −4.135   −1.531   11.759   1.00   0.00   0.440   0.00   0.00       ATOM   535   CA   PHE   35   −4.049   −3.108   13.257   1.00   0.00   0.158   9.40   4.00       ATOM   536   HA   PHE   35   −3.229   −3.809   13.414   1.00   0.00   0.053   0.00   0.00       ATOM   537   C   PHE   35   −5.342   −3.818   13.320   1.00   0.00   0.396   9.82   4.00       ATOM   538   O   PHE   35   −6.399   −3.228   13.542   1.00   0.00   −0.396   8.17   −17.40       ATOM   539   CB   PHE   35   −3.786   −2.198   14.464   1.00   0.00   −0.106   12.77   4.00       ATOM   540   HB1   PHE   35   −4.265   −2.579   15.365   1.00   0.00   0.053   0.00   0.00       ATOM   541   HB2   PHE   35   −4.166   −1.190   14.296   1.00   0.00   0.053   0.00   0.00       ATOM   542   CG   PHE   35   −2.297   −2.243   14.544   1.00   0.00   0.000   7.26   0.60       ATOM   543   CD1   PHE   35   −1.679   −3.358   15.061   1.00   0.00   −0.127   10.80   0.60       ATOM   544   HD1   PHE   35   −2.285   −4.192   15.413   1.00   0.00   0.127   0.00   0.00       ATOM   545   CD2   PHE   35   −1.515   −1.207   14.096   1.00   0.00   −0.127   10.80   0.60       ATOM   546   HD2   PHE   35   −1.987   −0.319   13.675   1.00   0.00   0.127   0.00   0.00       ATOM   547   CE1   PHE   35   −0.309   −3.437   15.140   1.00   0.00   −0.127   10.80   0.60       ATOM   548   HE1   PHE   35   0.163   −4.325   15.557   1.00   0.00   0.127   0.00   0.00       ATOM   549   CE2   PHE   35   −0.143   −1.275   14.171   1.00   0.00   −0.127   10.80   0.60       ATOM   550   HE2   PHE   35   0.463   −0.441   13.817   1.00   0.00   0.127   0.00   0.00       ATOM   551   CZ   PHE   35   0.464   −2.393   14.691   1.00   0.00   −0.127   10.80   0.60       ATOM   552   HZ   PHE   35   1.551   −2.451   14.747   1.00   0.00   0.127   0.00   0.00       ATOM   553   N   LYS   36   −5.213   −5.147   13.118   1.00   0.00   −0.650   9.00   −17.40       ATOM   554   HN   LYS   36   −4.250   −5.492   12.994   1.00   0.00   0.440   0.00   0.00       ATOM   555   CA   LYS   36   −6.244   −6.135   13.054   1.00   0.00   0.158   9.40   4.00       ATOM   556   HA   LYS   36   −6.877   −5.836   12.218   1.00   0.00   0.053   0.00   0.00       ATOM   557   C   LYS   36   −6.931   −6.068   14.362   1.00   0.00   0.396   9.82   4.00       ATOM   558   O   LYS   36   −8.099   −6.431   14.487   1.00   0.00   −0.396   8.17   −17.40       ATOM   559   CB   LYS   36   −5.669   −7.554   12.924   1.00   0.00   −0.106   12.77   4.00       ATOM   560   HB1   LYS   36   −6.432   −8.310   12.740   1.00   0.00   0.053   0.00   0.00       ATOM   561   HB2   LYS   36   −5.138   −7.884   13.817   1.00   0.00   0.053   0.00   0.00       ATOM   562   CG   LYS   36   −4.668   −7.694   11.777   1.00   0.00   −0.106   12.77   4.00       ATOM   563   HG1   LYS   36   −4.288   −8.715   11.778   1.00   0.00   0.053   0.00   0.00       ATOM   564   HG2   LYS   36   −3.859   −6.982   11.941   1.00   0.00   0.053   0.00   0.00       ATOM   565   CD   LYS   36   −5.248   −7.420   10.390   1.00   0.00   −0.106   12.77   4.00       ATOM   566   HD1   LYS   36   −4.559   −6.898   9.725   1.00   0.00   0.053   0.00   0.00       ATOM   567   HD2   LYS   36   −6.147   −6.804   10.407   1.00   0.00   0.053   0.00   0.00       ATOM   568   CE   LYS   36   −5.648   −8.687   9.634   1.00   0.00   0.099   12.77   4.00       ATOM   569   HE1   LYS   36   −6.460   −9.191   10.157   1.00   0.00   0.053   0.00   0.00       ATOM   570   HE2   LYS   36   −4.796   −9.363   9.565   1.00   0.00   0.053   0.00   0.00       ATOM   571   NZ   LYS   36   −6.097   −8.339   8.268   1.00   0.00   −0.045   13.25   −39.20       ATOM   572   HZ1   LYS   36   −6.364   −9.197   7.765   1.00   0.00   0.280   0.00   0.00       ATOM   573   HZ2   LYS   36   −6.908   −7.706   8.323   1.00   0.00   0.280   0.00   0.00       ATOM   574   HZ3   LYS   36   −5.331   −7.870   7.763   1.00   0.00   0.280   0.00   0.00       ATOM   575   N   LYS   37   −6.190   −5.575   15.370   1.00   0.00   −0.650   9.00   −17.40       ATOM   576   HN   LYS   37   −5.217   −5.294   15.177   1.00   0.00   0.440   0.00   0.00       ATOM   577   CA   LYS   37   −6.697   −5.425   16.696   1.00   0.00   0.158   9.40   4.00       ATOM   578   HA   LYS   37   −6.864   −6.438   17.060   1.00   0.00   0.053   0.00   0.00       ATOM   579   C   LYS   37   −7.953   −4.640   16.555   1.00   0.00   0.396   9.82   4.00       ATOM   580   O   LYS   37   −8.889   −4.838   17.327   1.00   0.00   −0.396   8.17   −17.40       ATOM   581   CB   LYS   37   −5.747   −4.621   17.601   1.00   0.00   −0.106   12.77   4.00       ATOM   582   HB1   LYS   37   −5.651   −3.616   17.189   1.00   0.00   0.053   0.00   0.00       ATOM   583   HB2   LYS   37   −4.780   −5.124   17.614   1.00   0.00   0.053   0.00   0.00       ATOM   584   CG   LYS   37   −6.218   −4.485   19.051   1.00   0.00   −0.106   12.77   4.00       ATOM   585   HG1   LYS   37   −7.246   −4.136   19.145   1.00   0.00   0.053   0.00   0.00       ATOM   586   HG2   LYS   37   −5.627   −3.782   19.638   1.00   0.00   0.053   0.00   0.00       ATOM   587   CD   LYS   37   −6.170   −5.796   19.837   1.00   0.00   −0.106   12.77   4.00       ATOM   588   HD1   LYS   37   −5.183   −6.259   19.848   1.00   0.00   0.053   0.00   0.00       ATOM   589   HD2   LYS   37   −6.840   −6.561   19.446   1.00   0.00   0.053   0.00   0.00       ATOM   590   CE   LYS   37   −6.556   −5.638   21.309   1.00   0.00   0.099   12.77   4.00       ATOM   591   HE1   LYS   37   −6.610   −6.617   21.784   1.00   0.00   0.053   0.00   0.00       ATOM   592   HE2   LYS   37   −7.527   −5.149   21.387   1.00   0.00   0.053   0.00   0.00       ATOM   593   NZ   LYS   37   −5.544   −4.816   22.009   1.00   0.00   −0.045   13.25   −39.20       ATOM   594   HZ1   LYS   37   −5.809   −4.713   22.998   1.00   0.00   0.280   0.00   0.00       ATOM   595   HZ2   LYS   37   −4.624   −5.275   21.946   1.00   0.00   0.280   0.00   0.00       ATOM   596   HZ3   LYS   37   −5.492   −3.885   21.569   1.00   0.00   0.280   0.00   0.00       ATOM   597   N   ARG   38   −7.978   −3.734   15.549   1.00   0.00   −0.650   9.00   −17.40       ATOM   598   HN   ARG   38   −7.124   −3.623   14.983   1.00   0.00   0.440   0.00   0.00       ATOM   599   CA   ARG   38   −9.108   −2.917   15.214   1.00   0.00   0.158   9.40   4.00       ATOM   600   HA   ARG   38   −9.173   −2.143   15.979   1.00   0.00   0.053   0.00   0.00       ATOM   601   C   ARG   38   −10.295   −3.807   15.218   1.00   0.00   0.396   9.82   4.00       ATOM   602   O   ARG   38   −10.569   −4.570   14.292   1.00   0.00   −0.396   8.17   −17.40       ATOM   603   CB   ARG   38   −9.013   −2.282   13.830   1.00   0.00   −0.106   12.77   4.00       ATOM   604   HB1   ARG   38   −8.846   −3.033   13.058   1.00   0.00   0.053   0.00   0.00       ATOM   605   HB2   ARG   38   −8.190   −1.569   13.775   1.00   0.00   0.053   0.00   0.00       ATOM   606   CG   ARG   38   −10.288   −1.536   13.474   1.00   0.00   −0.106   12.17   4.00       ATOM   607   HG1   ARG   38   −10.466   −0.681   14.126   1.00   0.00   0.053   0.00   0.00       ATOM   608   HG2   ARG   38   −11.173   −2.166   13.546   1.00   0.00   0.053   0.00   0.00       ATOM   609   CD   ARG   38   −10.266   −0.992   12.054   1.00   0.00   0.374   12.77   4.00       ATOM   610   HD1   ARG   38   −9.830   0.005   12.116   1.00   0.00   0.053   0.00   0.00       ATOM   611   HD2   ARG   38   −11.302   −0.974   11.718   1.00   0.00   0.053   0.00   0.00       ATOM   612   NE   ARG   38   −9.428   −1.930   11.262   1.00   0.00   −0.819   9.00   −24.67       ATOM   613   HE   ARG   38   −8.457   −1.675   11.030   1.00   0.00   0.407   0.00   0.00       ATOM   614   CZ   ARG   38   −9.932   −3.125   10.839   1.00   0.00   0.796   6.95   4.00       ATOM   615   NH1   ARG   38   −11.203   −3.493   11.171   1.00   0.00   −0.746   9.00   −24.67       ATOM   616   HH1   ARG   38   −11.578   −4.396   10.848   1.00   0.00   0.407   0.00   0.00       ATOM   617   HH1   ARG   38   −11.787   −2.867   11.743   1.00   0.00   0.407   0.00   0.00       ATOM   618   NH2   ARG   38   −9.136   −3.971   10.124   1.00   0.00   −0.746   9.00   −24.67       ATOM   619   HH2   ARG   38   −9.506   −4.875   9.799   1.00   0.00   0.407   0.00   0.00       ATOM   620   HH2   ARG   38   −8.164   −3.705   9.908   1.00   0.00   0.407   0.00   0.00       ATOM   621   N   PRO   39   −10.992   −3.676   16.300   1.00   0.00   −0.422   9.00   −17.40       ATOM   622   CA   PRO   39   −12.095   −4.511   16.644   1.00   0.00   0.158   9.40   4.00       ATOM   623   HA   PRO   39   −11.727   −5.532   16.738   1.00   0.00   0.053   0.00   0.00       ATOM   624   CD   PRO   39   −10.693   −2.681   17.317   1.00   0.00   0.105   12.77   4.00       ATOM   625   HD1   PRO   39   −11.078   −1.702   17.028   1.00   0.00   0.053   0.00   0.00       ATOM   626   HD2   PRO   39   −9.617   −2.589   17.466   1.00   0.00   0.053   0.00   0.00       ATOM   627   C   PRO   39   −13.210   −4.532   15.662   1.00   0.00   0.396   9.82   4.00       ATOM   628   O   PRO   39   −13.761   −5.611   15.454   1.00   0.00   −0.396   8.17   −17.40       ATOM   629   CB   PRO   39   −12.572   −4.034   18.017   1.00   0.00   −0.106   12.77   4.00       ATOM   630   HB1   PRO   39   −12.774   −4.949   18.572   1.00   0.00   0.053   0.00   0.00       ATOM   631   HB2   PRO   39   −13.461   −3.439   17.808   1.00   0.00   0.053   0.00   0.00       ATOM   632   CG   PRO   39   −11.394   −3.215   18.576   1.00   0.00   −0.106   12.77   4.00       ATOM   633   HG1   PRO   39   −10.730   −3.842   19.170   1.00   0.00   0.053   0.00   0.00       ATOM   634   HG2   PRO   39   −11.749   −2.404   19.212   1.00   0.00   0.053   0.00   0.00       ATOM   635   N   ARG   40   −13.588   −3.400   15.033   1.00   0.00   −0.650   9.00   −17.40       ATOM   636   HN   ARG   40   −13.092   −2.499   15.095   1.00   0.00   0.440   0.00   0.00       ATOM   637   CA   ARG   40   −14.773   −3.627   14.268   1.00   0.00   0.158   9.40   4.00       ATOM   638   HA   ARG   40   −14.758   −4.565   13.713   1.00   0.00   0.053   0.00   0.00       ATOM   639   C   ARG   40   −15.031   −2.570   13.244   1.00   0.00   0.396   9.82   4.00       ATOM   640   O   ARG   40   −14.432   −1.498   13.219   1.00   0.00   −0.396   8.17   −17.40       ATOM   641   CB   ARG   40   −16.020   −3.751   15.168   1.00   0.00   −0.106   12.77   4.00       ATOM   642   HB1   ARG   40   −16.266   −2.756   15.541   1.00   0.00   0.053   0.00   0.00       ATOM   643   HB2   ARG   40   −15.777   −4.425   15.989   1.00   0.00   0.053   0.00   0.00       ATOM   644   CG   ARG   40   −17.275   −4.303   14.483   1.00   0.00   −0.106   12.77   4.00       ATOM   645   HG1   ARG   40   −17.506   −3.668   13.627   1.00   0.00   0.053   0.00   0.00       ATOM   646   HG2   ARG   40   −18.093   −4.288   15.202   1.00   0.00   0.053   0.00   0.00       ATOM   647   CD   ARG   40   −17.127   −5.740   13.972   1.00   0.00   0.374   12.77   4.00       ATOM   648   HD1   ARG   40   −16.628   −5.707   13.003   1.00   0.00   0.053   0.00   0.00       ATOM   649   HD2   ARG   40   −18.123   −6.172   13.878   1.00   0.00   0.053   0.00   0.00       ATOM   650   NE   ARG   40   −16.311   −6.505   14.960   1.00   0.00   −0.819   9.00   −24.67       ATOM   651   HE   ARG   40   −15.286   −6.528   14.855   1.00   0.00   0.407   0.00   0.00       ATOM   652   CZ   ARG   40   −16.891   −7.175   15.999   1.00   0.00   0.796   6.95   4.00       ATOM   653   NH1   ARG   40   −18.246   −7.146   16.162   1.00   0.00   −0.746   9.00   −24.67       ATOM   654   HH1   ARG   40   −18.681   −7.652   16.946   1.00   0.00   0.407   0.00   0.00       ATOM   655   HH1   ARG   40   −18.833   −6.617   15.500   1.00   0.00   0.407   0.00   0.00       ATOM   656   NH2   ARG   40   −16.109   −7.883   16.867   1.00   0.00   −0.746   9.00   −24.67       ATOM   657   HH2   ARG   40   −16.540   −8.390   17.652   1.00   0.00   0.407   0.00   0.00       ATOM   658   HH2   ARG   40   −15.087   −7.909   16.735   1.00   0.00   0.407   0.00   0.00       ATOM   659   N   TRP   41   −15.994   −2.921   12.378   1.00   0.00   −0.650   9.00   −17.40       ATOM   660   HN   TRP   41   −16.411   −3.841   12.577   1.00   0.00   0.440   0.00   0.00       ATOM   661   CA   TRP   41   −16.559   −2.274   11.232   1.00   0.00   0.158   9.40   4.00       ATOM   662   HA   TRP   41   −15.784   −2.112   10.481   1.00   0.00   0.053   0.00   0.00       ATOM   663   C   TRP   41   −17.140   −0.953   11.633   1.00   0.00   0.396   9.82   4.00       ATOM   664   O   TRP   41   −16.851   0.072   11.016   1.00   0.00   −0.396   8.17   −17.40       ATOM   665   CB   TRP   41   −17.691   −3.219   10.774   1.00   0.00   −0.106   12.77   4.00       ATOM   666   HB1   TRP   41   −18.381   −3.292   11.614   1.00   0.00   0.053   0.00   0.00       ATOM   667   HB2   TRP   41   −17.214   −4.170   10.538   1.00   0.00   0.053   0.00   0.00       ATOM   668   CG   TRP   41   −18.571   −2.932   9.584   1.00   0.00   0.000   7.26   0.60       ATOM   669   CD1   TRP   41   −18.592   −1.908   8.684   1.00   0.00   −0.177   10.80   0.60       ATOM   670   HD1   TRP   41   −17.912   −1.055   8.688   1.00   0.00   0.127   0.00   0.00       ATOM   671   CD2   TRP   41   −19.625   −3.833   9.203   1.00   0.00   0.000   6.80   0.60       ATOM   672   NE1   TRP   41   −19.601   −2.113   7.769   1.00   0.00   −0.292   9.00   −17.40       ATOM   673   HE1   TRP   41   −19.838   −1.487   6.986   1.00   0.00   0.393   0.00   0.00       ATOM   674   CE2   TRP   41   −20.242   −3.297   8.076   1.00   0.00   −0.050   6.80   0.60       ATOM   675   CE3   TRP   41   −20.044   −5.015   9.750   1.00   0.00   −0.127   10.80   0.60       ATOM   676   HE3   TRP   41   −19.561   −5.432   10.633   1.00   0.00   0.127   0.00   0.00       ATOM   677   CZ2   TRP   41   −21.291   −3.935   7.476   1.00   0.00   −0.127   10.80   0.60       ATOM   678   HZ2   TRP   41   −21.776   −3.516   6.594   1.00   0.00   0.127   0.00   0.00       ATOM   679   CZ3   TRP   41   −21.101   −5.657   9.140   1.00   0.00   −0.127   10.80   0.60       ATOM   680   HZ3   TRP   41   −21.459   −6.602   9.547   1.00   0.00   0.127   0.00   0.00       ATOM   681   CH2   TRP   41   −21.713   −5.126   8.024   1.00   0.00   −0.127   10.80   0.60       ATOM   682   HH2   TRP   41   −22.546   −5.659   7.566   1.00   0.00   0.127   0.00   0.00       ATOM   683   N   THR   42   −17.959   −0.942   12.699   1.00   0.00   −0.650   9.00   −17.40       ATOM   684   HN   THR   42   −18.103   −1.810   13.232   1.00   0.00   0.440   0.00   0.00       ATOM   685   CA   THR   42   −18.637   0.257   13.109   1.00   0.00   0.158   9.40   4.00       ATOM   686   HA   THR   42   −19.164   0.712   12.270   1.00   0.00   0.053   0.00   0.00       ATOM   687   C   THR   42   −17.662   1.268   13.649   1.00   0.00   0.396   9.82   4.00       ATOM   688   O   THR   42   −17.786   2.454   13.352   1.00   0.00   −0.396   8.17   −17.40       ATOM   689   CB   THR   42   −19.699   0.005   14.145   1.00   0.00   0.060   9.40   4.00       ATOM   690   HB   THR   42   −19.231   −0.422   15.032   1.00   0.00   0.053   0.00   0.00       ATOM   691   OG1   THR   42   −20.665   −0.906   13.642   1.00   0.00   −0.537   11.04   −17.40       ATOM   692   HG1   THR   42   −21.521   −0.393   13.388   1.00   0.00   0.424   0.00   0.00       ATOM   693   CG2   THR   42   −20.377   1.340   14.496   1.00   0.00   −0.159   16.15   4.00       ATOM   694   HG2   THR   42   −21.149   1.169   15.246   1.00   0.00   0.053   0.00   0.00       ATOM   695   HG2   THR   42   −19.633   2.032   14.890   1.00   0.00   0.053   0.00   0.00       ATOM   696   HG2   THR   42   −20.829   1.765   13.600   1.00   0.00   0.053   0.00   0.00       ATOM   697   N   PRO   43   −16.698   0.861   14.429   1.00   0.00   −0.422   9.00   −17.40       ATOM   698   CA   PRO   43   −15.743   1.805   14.950   1.00   0.00   0.158   9.40   4.00       ATOM   699   HA   PRO   43   −16.265   2.747   15.114   1.00   0.00   0.053   0.00   0.00       ATOM   700   CD   PRO   43   −16.956   −0.210   15.382   1.00   0.00   0.105   12.77   4.00       ATOM   701   HD1   PRO   43   −16.474   −1.096   14.968   1.00   0.00   0.053   0.00   0.00       ATOM   702   HD2   PRO   43   −18.040   −0.302   15.436   1.00   0.00   0.053   0.00   0.00       ATOM   703   C   PRO   43   −14.666   1.957   13.944   1.00   0.00   0.396   9.82   4.00       ATOM   704   O   PRO   43   −14.938   1.780   12.754   1.00   0.00   −0.396   8.17   −17.40       ATOM   705   CB   PRO   43   −15.224   1.217   16.262   1.00   0.00   −0.106   12.77   4.00       ATOM   706   HB1   PRO   43   −15.102   2.082   16.913   1.00   0.00   0.053   0.00   0.00       ATOM   707   HB2   PRO   43   −14.288   0.731   15.985   1.00   0.00   0.053   0.00   0.00       ATOM   708   CG   PRO   43   −16.329   0.248   16.703   1.00   0.00   −0.106   12.77   4.00       ATOM   709   HG1   PRO   43   −17.056   0.750   17.341   1.00   0.00   0.053   0.00   0.00       ATOM   710   HG2   PRO   43   −15.912   −0.589   17.262   1.00   0.00   0.053   0.00   0.00       ATOM   711   N   ASP   44   −13.463   2.343   14.423   1.00   0.00   −0.650   9.00   −17.40       ATOM   712   HN   ASP   44   −13.375   2.576   15.422   1.00   0.00   0.440   0.00   0.00       ATOM   713   CA   ASP   44   −12.308   2.438   13.586   1.00   0.00   0.158   9.40   4.00       ATOM   714   HA   ASP   44   −12.447   3.335   12.983   1.00   0.00   0.053   0.00   0.00       ATOM   715   C   ASP   44   −12.291   1.201   12.774   1.00   0.00   0.396   9.82   4.00       ATOM   716   O   ASP   44   −12.473   0.096   13.277   1.00   0.00   −0.396   8.17   −17.40       ATOM   717   CB   ASP   44   −10.984   2.561   14.352   1.00   0.00   −0.336   12.77   4.00       ATOM   718   HB1   ASP   44   −10.199   2.405   13.612   1.00   0.00   0.053   0.00   0.00       ATOM   719   HB2   ASP   44   −11.010   1.782   15.114   1.00   0.00   0.053   0.00   0.00       ATOM   720   CG   ASP   44   −10.976   3.963   14.938   1.00   0.00   0.297   9.82   4.00       ATOM   721   OD1   ASP   44   −11.397   4.899   14.207   1.00   0.00   −0.534   8.17   −18.95       ATOM   722   OD2   ASP   44   −10.557   4.120   16.115   1.00   0.00   −0.534   8.17   −18.95       ATOM   723   N   ASP   45   −12.100   1.413   11.470   1.00   0.00   −0.650   9.00   −17.40       ATOM   724   HN   ASP   45   −11.822   2.364   11.188   1.00   0.00   0.440   0.00   0.00       ATOM   725   CA   ASP   45   −12.243   0.450   10.430   1.00   0.00   0.158   9.40   4.00       ATOM   726   HA   ASP   45   −11.285   0.037   10.113   1.00   0.00   0.053   0.00   0.00       ATOM   727   C   ASP   45   −12.877   1.318   9.423   1.00   0.00   0.396   9.82   4.00       ATOM   728   O   ASP   45   −12.678   1.183   8.216   1.00   0.00   −0.396   8.17   −17.40       ATOM   729   CB   ASP   45   −13.259   −0.668   10.738   1.00   0.00   −0.336   12.77   4.00       ATOM   730   HB1   ASP   45   −14.232   −0.204   10.898   1.00   0.00   0.053   0.00   0.00       ATOM   731   HB2   ASP   45   −12.924   −1.190   11.634   1.00   0.00   0.053   0.00   0.00       ATOM   732   CG   ASP   45   −13.298   −1.610   9.546   1.00   0.00   0.297   9.82   4.00       ATOM   733   OD1   ASP   45   −12.211   −2.091   9.132   1.00   0.00   −0.534   8.17   −18.95       ATOM   734   OD2   ASP   45   −14.417   −1.874   9.034   1.00   0.00   −0.534   8.17   −18.95       ATOM   735   N   TYR   46   −13.667   2.275   9.950   1.00   0.00   −0.650   9.00   −17.40       ATOM   736   HN   TYR   46   −13.867   2.304   10.959   1.00   0.00   0.440   0.00   0.00       ATOM   737   CA   TYR   46   −14.213   3.240   9.065   1.00   0.00   0.158   9.40   4.00       ATOM   738   HA   TYR   46   −13.804   3.122   8.061   1.00   0.00   0.053   0.00   0.00       ATOM   739   C   TYR   46   −13.814   4.546   9.673   1.00   0.00   0.396   9.82   4.00       ATOM   740   O   TYR   46   −14.296   4.944   10.735   1.00   0.00   −0.396   8.17   −17.40       ATOM   741   CB   TYR   46   −15.742   3.163   8.944   1.00   0.00   −0.106   12.77   4.00       ATOM   742   HB1   TYR   46   −16.141   3.849   9.690   1.00   0.00   0.053   0.00   0.00       ATOM   743   HB2   TYR   46   −16.011   2.126   9.143   1.00   0.00   0.053   0.00   0.00       ATOM   744   CG   TYR   46   −16.071   3.579   7.554   1.00   0.00   0.000   7.26   0.60       ATOM   745   CD1   TYR   46   −16.059   4.897   7.170   1.00   0.00   −0.127   10.80   0.60       ATOM   746   HD1   TYR   46   −15.805   5.672   7.893   1.00   0.00   0.127   0.00   0.00       ATOM   747   CD2   TYR   46   −16.392   2.618   6.620   1.00   0.00   −0.127   10.80   0.60       ATOM   748   HD2   TYR   46   −16.401   1.568   6.915   1.00   0.00   0.127   0.00   0.00       ATOM   749   CE1   TYR   46   −16.366   5.240   5.876   1.00   0.00   −0.127   10.80   0.60       ATOM   750   HE1   TYR   46   −16.354   6.288   5.579   1.00   0.00   0.127   0.00   0.00       ATOM   751   CE2   TYR   46   −16.700   2.955   5.324   1.00   0.00   −0.127   10.80   0.60       ATOM   752   HE2   TYR   46   −16.952   2.181   4.599   1.00   0.00   0.127   0.00   0.00       ATOM   753   CZ   TYR   46   −16.687   4.276   4.951   1.00   0.00   0.026   7.26   0.60       ATOM   754   OH   TYR   46   −17.001   4.641   3.624   1.00   0.00   −0.451   10.94   −17.40       ATOM   755   HH   TYR   46   −16.826   5.647   3.493   1.00   0.00   0.424   0.00   0.00       ATOM   756   N   ILE   47   −12.886   5.253   9.009   1.00   0.00   −0.650   9.00   −17.40       ATOM   757   HN   ILE   47   −12.531   4.925   8.098   1.00   0.00   0.440   0.00   0.00       ATOM   758   CA   ILE   47   −12.397   6.466   9.584   1.00   0.00   0.158   9.40   4.00       ATOM   759   HA   ILE   47   −12.887   6.620   10.545   1.00   0.00   0.053   0.00   0.00       ATOM   760   C   ILE   47   −12.708   7.591   8.662   1.00   0.00   0.396   9.82   4.00       ATOM   761   O   ILE   47   −12.885   7.401   7.460   1.00   0.00   −0.396   8.17   −17.40       ATOM   762   CB   ILE   47   −10.912   6.469   9.829   1.00   0.00   −0.053   9.40   4.00       ATOM   763   HB   ILE   47   −10.650   7.452   10.219   1.00   0.00   0.053   0.00   0.00       ATOM   764   CG1   ILE   47   −10.118   6.327   8.517   1.00   0.00   −0.106   12.77   4.00       ATOM   765   HG1   ILE   47   −9.038   6.401   8.649   1.00   0.00   0.053   0.00   0.00       ATOM   766   HG1   ILE   47   −10.364   7.084   7.773   1.00   0.00   0.053   0.00   0.00       ATOM   767   CG2   ILE   47   −10.616   5.360   10.849   1.00   0.00   −0.159   16.15   4.00       ATOM   768   HG2   ILE   47   −9.545   5.330   11.053   1.00   0.00   0.053   0.00   0.00       ATOM   769   HG2   ILE   47   −11.156   5.562   11.773   1.00   0.00   0.053   0.00   0.00       ATOM   770   HG2   ILE   47   −10.935   4.399   10.444   1.00   0.00   0.053   0.00   0.00       ATOM   771   CD1   ILE   47   −10.339   4.991   7.809   1.00   0.00   −0.159   16.15   4.00       ATOM   772   HD1   ILE   47   −9.748   4.962   6.893   1.00   0.00   0.053   0.00   0.00       ATOM   773   HD1   ILE   47   −10.031   4.176   8.464   1.00   0.00   0.053   0.00   0.00       ATOM   774   HD1   ILE   47   −11.395   4.879   7.563   1.00   0.00   0.053   0.00   0.00       ATOM   775   N   ASN   48   −12.804   8.805   9.239   1.00   0.00   −0.650   9.00   −17.40       ATOM   776   HN   ASN   48   −12.679   8.888   10.258   1.00   0.00   0.440   0.00   0.00       ATOM   777   CA   ASN   48   −13.075   9.980   8.472   1.00   0.00   0.158   9.40   4.00       ATOM   778   HA   ASN   48   −13.485   9.638   7.521   1.00   0.00   0.053   0.00   0.00       ATOM   779   C   ASN   48   −11.772   10.684   8.307   1.00   0.00   0.396   9.82   4.00       ATOM   780   O   ASN   48   −11.127   11.079   9.277   1.00   0.00   −0.396   8.17   −17.40       ATOM   781   CB   ASN   48   −14.050   10.940   9.170   1.00   0.00   −0.106   12.77   4.00       ATOM   782   HB1   ASN   48   −14.082   11.858   8.584   1.00   0.00   0.053   0.00   0.00       ATOM   783   HB2   ASN   48   −13.668   11.123   10.174   1.00   0.00   0.053   0.00   0.00       ATOM   784   CG   ASN   48   −15.412   10.261   9.211   1.00   0.00   0.396   9.82   4.00       ATOM   785   OD1   ASN   48   −16.239   10.449   8.320   1.00   0.00   −0.396   8.17   −17.40       ATOM   786   ND2   ASN   48   −15.648   9.436   10.266   1.00   0.00   −0.879   13.25   −17.40       ATOM   787   HD2   ASN   48   −14.927   9.307   10.990   1.00   0.00   0.440   0.00   0.00       ATOM   788   HD2   ASN   48   −16.547   8.940   10.340   1.00   0.00   0.440   0.00   0.00       ATOM   789   N   MET   49   −11.352   10.849   7.043   1.00   0.00   −0.650   9.00   −17.40       ATOM   790   HN   MET   49   −11.943   10.518   6.267   1.00   0.00   0.440   0.00   0.00       ATOM   791   CA   MET   49   −10.101   11.474   6.753   1.00   0.00   0.158   9.40   4.00       ATOM   792   HA   MET   49   −9.510   11.448   7.668   1.00   0.00   0.053   0.00   0.00       ATOM   793   C   MET   49   −10.398   12.870   6.326   1.00   0.00   0.396   9.82   4.00       ATOM   794   O   MET   49   −11.146   13.104   5.377   1.00   0.00   −0.396   8.17   −17.40       ATOM   795   CB   MET   49   −9.365   10.793   5.582   1.00   0.00   −0.106   12.77   4.00       ATOM   796   HB1   MET   49   −9.992   10.873   4.694   1.00   0.00   0.053   0.00   0.00       ATOM   797   HB2   MET   49   −9.200   9.748   5.846   1.00   0.00   0.053   0.00   0.00       ATOM   798   CG   MET   49   −8.002   11.398   5.235   1.00   0.00   −0.041   12.77   4.00       ATOM   799   HG1   MET   49   −7.337   11.260   6.088   1.00   0.00   0.053   0.00   0.00       ATOM   800   HG2   MET   49   −8.140   12.458   5.025   1.00   0.00   0.053   0.00   0.00       ATOM   801   SD   MET   49   −7.203   10.643   3.781   1.00   0.00   −0.130   16.39   −6.40       ATOM   802   CE   MET   49   −6.935   9.017   4.544   1.00   0.00   −0.094   16.15   4.00       ATOM   803   HE1   MET   49   −6.443   8.356   3.829   1.00   0.00   0.053   0.00   0.00       ATOM   804   HE2   MET   49   −6.305   9.128   5.426   1.00   0.00   0.053   0.00   0.00       ATOM   805   HE3   MET   49   −7.894   8.588   4.834   1.00   0.00   0.053   0.00   0.00       ATOM   806   N   THR   50   −9.823   13.846   7.046   1.00   0.00   −0.650   9.00   −17.40       ATOM   807   HN   THR   50   −9.250   13.615   7.870   1.00   0.00   0.440   0.00   0.00       ATOM   808   CA   THR   50   −10.013   15.205   6.659   1.00   0.00   0.158   9.40   4.00       ATOM   809   HA   THR   50   −10.880   15.227   5.999   1.00   0.00   0.053   0.00   0.00       ATOM   810   C   THR   50   −8.772   15.632   5.959   1.00   0.00   0.396   9.82   4.00       ATOM   811   O   THR   50   −7.672   15.575   6.508   1.00   0.00   −0.396   8.17   −17.40       ATOM   812   CB   THR   50   −10.231   16.117   7.807   1.00   0.00   0.060   9.40   4.00       ATOM   813   HB   THR   50   −11.159   15.868   8.321   1.00   0.00   0.053   0.00   0.00       ATOM   814   OG1   THR   50   −10.375   17.435   7.324   1.00   0.00   −0.537   11.04   −17.40       ATOM   815   HG1   THR   50   −9.503   17.958   7.488   1.00   0.00   0.424   0.00   0.00       ATOM   816   CG2   THR   50   −9.076   16.004   8.811   1.00   0.00   −0.159   16.15   4.00       ATOM   817   HG2   THR   50   −9.253   16.680   9.647   1.00   0.00   0.053   0.00   0.00       ATOM   818   HG2   THR   50   −9.013   14.980   9.179   1.00   0.00   0.053   0.00   0.00       ATOM   819   HG2   THR   50   −8.140   16.270   8.320   1.00   0.00   0.053   0.00   0.00       ATOM   820   N   SER   51   −8.906   16.063   4.698   1.00   0.00   −0.650   9.00   −17.40       ATOM   821   HN   SER   51   −9.827   16.123   4.241   1.00   0.00   0.440   0.00   0.00       ATOM   822   CA   SER   51   −7.708   16.434   4.019   1.00   0.00   0.158   9.40   4.00       ATOM   823   HA   SER   51   −6.883   16.404   4.731   1.00   0.00   0.053   0.00   0.00       ATOM   824   C   SER   51   −7.878   17.806   3.480   1.00   0.00   0.396   9.82   4.00       ATOM   825   O   SER   51   −8.950   18.185   3.010   1.00   0.00   −0.396   8.17   −17.40       ATOM   826   CB   SER   51   −7.365   15.519   2.828   1.00   0.00   0.007   12.77   4.00       ATOM   827   HB1   SER   51   −8.170   15.543   2.093   1.00   0.00   0.053   0.00   0.00       ATOM   828   HB2   SER   51   −7.231   14.493   3.171   1.00   0.00   0.053   0.00   0.00       ATOM   829   OG   SER   51   −6.164   15.956   2.208   1.00   0.00   −0.537   11.04   −17.40       ATOM   830   HG   SER   51   −5.574   16.438   2.901   1.00   0.00   0.424   0.00   0.00       ATOM   831   N   ASP   52   −6.808   18.611   3.580   1.00   0.00   −0.650   9.00   −17.40       ATOM   832   HN   ASP   52   −5.959   18.292   4.070   1.00   0.00   0.440   0.00   0.00       ATOM   833   CA   ASP   52   −6.861   19.914   2.998   1.00   0.00   0.158   9.40   4.00       ATOM   834   HA   ASP   52   −7.917   20.085   2.790   1.00   0.00   0.053   0.00   0.00       ATOM   835   C   ASP   52   −6.018   19.821   1.771   1.00   0.00   0.396   9.82   4.00       ATOM   836   O   ASP   52   −5.350   20.775   1.383   1.00   0.00   −0.396   8.17   −17.40       ATOM   837   CB   ASP   52   −6.252   21.005   3.895   1.00   0.00   −0.336   12.77   4.00       ATOM   838   HB1   ASP   52   −5.549   20.524   4.575   1.00   0.00   0.053   0.00   0.00       ATOM   839   HB2   ASP   52   −7.065   21.479   4.443   1.00   0.00   0.053   0.00   0.00       ATOM   840   CG   ASP   52   −5.543   22.007   2.996   1.00   0.00   0.297   9.82   4.00       ATOM   841   OD1   ASP   52   −4.386   22.384   3.326   1.00   0.00   −0.534   8.17   −18.95       ATOM   842   OD2   ASP   52   −6.152   22.409   1.970   1.00   0.00   −0.534   8.17   −18.95       ATOM   843   N   CYS   53   −6.036   18.646   1.119   1.00   0.00   −0.650   9.00   −17.40       ATOM   844   HN   CYS   53   −6.657   17.895   1.452   1.00   0.00   0.440   0.00   0.00       ATOM   845   CA   CYS   53   −5.212   18.412   −0.028   1.00   0.00   0.158   9.40   4.00       ATOM   846   HA   CYS   53   −5.151   19.352   −0.575   1.00   0.00   0.053   0.00   0.00       ATOM   847   C   CYS   53   −5.883   17.333   −0.842   1.00   0.00   0.396   9.82   4.00       ATOM   848   O   CYS   53   −7.045   17.476   −1.220   1.00   0.00   −0.396   8.17   −17.40       ATOM   849   CB   CYS   53   −3.789   17.955   0.344   1.00   0.00   −0.041   12.77   4.00       ATOM   850   HB1   CYS   53   −3.330   17.509   −0.538   1.00   0.00   0.053   0.00   0.00       ATOM   851   HB2   CYS   53   −3.863   17.223   1.148   1.00   0.00   0.053   0.00   0.00       ATOM   852   SG   CYS   53   −2.695   19.302   0.918   1.00   0.00   −0.065   19.93   −6.40       ATOM   853   N   SER   54   −5.164   16.231   −1.161   1.00   0.00   −0.650   9.00   −17.40       ATOM   854   HN   SER   54   −4.193   16.146   −0.827   1.00   0.00   0.440   0.00   0.00       ATOM   855   CA   SER   54   −5.736   15.172   −1.961   1.00   0.00   0.158   9.40   4.00       ATOM   856   HA   SER   54   −6.680   15.513   −2.385   1.00   0.00   0.053   0.00   0.00       ATOM   857   C   SER   54   −5.976   13.966   −1.088   1.00   0.00   0.396   9.82   4.00       ATOM   858   O   SER   54   −5.636   13.977   0.093   1.00   0.00   −0.396   8.17   −17.40       ATOM   859   CB   SER   54   −4.831   14.737   −3.126   1.00   0.00   0.007   12.77   4.00       ATOM   860   HB1   SER   54   −5.284   13.898   −3.654   1.00   0.00   0.053   0.00   0.00       ATOM   861   HB2   SER   54   −3.856   14.432   −2.744   1.00   0.00   0.053   0.00   0.00       ATOM   862   OG   SER   54   −4.657   15.817   −4.032   1.00   0.00   −0.537   11.04   −17.40       ATOM   863   HG   SER   54   −3.876   16.409   −3.714   1.00   0.00   0.424   0.00   0.00       ATOM   864   N   SER   55   −6.583   12.884   −1.644   1.00   0.00   −0.650   9.00   −17.40       ATOM   865   HN   SER   55   −6.824   12.883   −2.645   1.00   0.00   0.440   0.00   0.00       ATOM   866   CA   SER   55   −6.887   11.735   −0.824   1.00   0.00   0.158   9.40   4.00       ATOM   867   HA   SER   55   −6.188   11.647   0.008   1.00   0.00   0.053   0.00   0.00       ATOM   868   C   SER   55   −6.809   10.462   −1.620   1.00   0.00   0.396   9.82   4.00       ATOM   869   O   SER   55   −6.373   10.455   −2.770   1.00   0.00   −0.396   8.17   −17.40       ATOM   870   CB   SER   55   −8.302   11.777   −0.225   1.00   0.00   0.007   12.77   4.00       ATOM   871   HB1   SER   55   −8.506   10.854   0.318   1.00   0.00   0.053   0.00   0.00       ATOM   872   HB2   SER   55   −9.041   11.889   −1.017   1.00   0.00   0.053   0.00   0.00       ATOM   873   OG   SER   55   −8.421   12.872   0.670   1.00   0.00   −0.537   11.04   −17.40       ATOM   874   HG   SER   55   −7.700   13.574   0.451   1.00   0.00   0.424   0.00   0.00       ATOM   875   N   PHE   56   −7.228   9.333   −0.993   1.00   0.00   −0.650   9.00   −17.40       ATOM   876   HN   PHE   56   −7.584   9.399   −0.029   1.00   0.00   0.440   0.00   0.00       ATOM   877   CA   PHE   56   −7.188   8.046   −1.636   1.00   0.00   0.158   9.40   4.00       ATOM   878   HA   PHE   56   −6.712   8.116   −2.614   1.00   0.00   0.053   0.00   0.00       ATOM   879   C   PHE   56   −8.573   7.503   −1.829   1.00   0.00   0.396   9.82   4.00       ATOM   880   O   PHE   56   −9.565   8.223   −1.758   1.00   0.00   −0.396   8.17   −17.40       ATOM   881   CB   PHE   56   −6.338   6.998   −0.899   1.00   0.00   −0.106   12.77   4.00       ATOM   882   HB1   PHE   56   −6.530   6.050   −1.402   1.00   0.00   0.053   0.00   0.00       ATOM   883   HB2   PHE   56   −6.685   7.005   0.134   1.00   0.00   0.053   0.00   0.00       ATOM   884   CG   PHE   56   −4.923   7.450   −1.037   1.00   0.00   0.000   7.26   0.60       ATOM   885   CD1   PHE   56   −4.227   7.239   −2.206   1.00   0.00   −0.127   10.80   0.60       ATOM   886   HD1   PHE   56   −4.714   6.734   −3.040   1.00   0.00   0.127   0.00   0.00       ATOM   887   CD2   PHE   56   −4.292   8.087   0.005   1.00   0.00   −0.127   10.80   0.60       ATOM   888   HD2   PHE   56   −4.830   8.260   0.936   1.00   0.00   0.127   0.00   0.00       ATOM   889   CE1   PHE   56   −2.923   7.658   −2.332   1.00   0.00   −0.127   10.80   0.60       ATOM   890   HE1   PHE   56   −2.382   7.484   −3.262   1.00   0.00   0.127   0.00   0.00       ATOM   891   CE2   PHE   56   −2.988   8.508   −0.115   1.00   0.00   −0.127   10.80   0.60       ATOM   892   HE2   PHE   56   −2.499   9.011   0.719   1.00   0.00   0.127   0.00   0.00       ATOM   893   CZ   PHE   56   −2.301   8.295   −1.285   1.00   0.00   −0.127   10.80   0.60       ATOM   894   HZ   PHE   56   −1.268   8.629   −1.382   1.00   0.00   0.127   0.00   0.00       ATOM   895   N   ILE   57   −8.664   6.180   −2.056   1.00   0.00   −0.650   9.00   −17.40       ATOM   896   HN   ILE   57   −7.829   5.591   −1.925   1.00   0.00   0.440   0.00   0.00       ATOM   897   CA   ILE   57   −9.890   5.566   −2.475   1.00   0.00   0.158   9.40   4.00       ATOM   898   HA   ILE   57   −10.456   6.180   −3.174   1.00   0.00   0.053   0.00   0.00       ATOM   899   C   ILE   57   −10.831   5.280   −1.326   1.00   0.00   0.396   9.82   4.00       ATOM   900   O   ILE   57   −10.960   6.063   −0.387   1.00   0.00   −0.396   8.17   −17.40       ATOM   901   CB   ILE   57   −9.612   4.330   −3.299   1.00   0.00   −0.053   9.40   4.00       ATOM   902   HB   ILE   57   −8.907   4.591   −4.088   1.00   0.00   0.053   0.00   0.00       ATOM   903   CG1   ILE   57   −10.831   3.891   −4.130   1.00   0.00   −0.106   12.77   4.00       ATOM   904   HG1   ILE   57   −11.288   4.709   −4.685   1.00   0.00   0.053   0.00   0.00       ATOM   905   HG1   ILE   57   −11.631   3.465   −3.525   1.00   0.00   0.053   0.00   0.00       ATOM   906   CG2   ILE   57   −9.012   3.255   −2.380   1.00   0.00   −0.159   16.15   4.00       ATOM   907   HG2   ILE   57   −8.805   2.355   −2.959   1.00   0.00   0.053   0.00   0.00       ATOM   908   HG2   ILE   57   −8.085   3.626   −1.942   1.00   0.00   0.053   0.00   0.00       ATOM   909   HG2   ILE   57   −9.719   3.019   −1.584   1.00   0.00   0.053   0.00   0.00       ATOM   910   CD1   ILE   57   −10.496   2.826   −5.173   1.00   0.00   −0.159   16.15   4.00       ATOM   911   HD1   ILE   57   −11.397   2.560   −5.724   1.00   0.00   0.053   0.00   0.00       ATOM   912   HD1   ILE   57   −9.749   3.216   −5.864   1.00   0.00   0.053   0.00   0.00       ATOM   913   HD1   ILE   57   −10.101   1.940   −4.675   1.00   0.00   0.053   0.00   0.00       ATOM   914   N   LYS   58   −11.518   4.121   −1.417   1.00   0.00   −0.650   9.00   −17.40       ATOM   915   HN   LYS   58   −11.208   3.493   −2.173   1.00   0.00   0.440   0.00   0.00       ATOM   916   CA   LYS   58   −12.613   3.620   −0.629   1.00   0.00   0.158   9.40   4.00       ATOM   917   HA   LYS   58   −13.415   4.357   −0.653   1.00   0.00   0.053   0.00   0.00       ATOM   918   C   LYS   58   −12.282   3.361   0.808   1.00   0.00   0.396   9.82   4.00       ATOM   919   O   LYS   58   −13.188   3.370   1.639   1.00   0.00   −0.396   8.17   −17.40       ATOM   920   CB   LYS   58   −13.175   2.303   −1.193   1.00   0.00   −0.106   12.77   4.00       ATOM   921   HB1   LYS   58   −13.886   1.897   −0.473   1.00   0.00   0.053   0.00   0.00       ATOM   922   HB2   LYS   58   −12.345   1.612   −1.342   1.00   0.00   0.053   0.00   0.00       ATOM   923   CG   LYS   58   −13.901   2.456   −2.531   1.00   0.00   −0.106   12.77   4.00       ATOM   924   HG1   LYS   58   −14.257   1.510   −2.938   1.00   0.00   0.053   0.00   0.00       ATOM   925   HG2   LYS   58   −13.278   2.891   −3.312   1.00   0.00   0.053   0.00   0.00       ATOM   926   CD   LYS   58   −15.136   3.354   −2.450   1.00   0.00   −0.106   12.77   4.00       ATOM   927   HD1   LYS   58   −15.697   3.399   −3.383   1.00   0.00   0.053   0.00   0.00       ATOM   928   HD2   LYS   58   −14.900   4.389   −2.202   1.00   0.00   0.053   0.00   0.00       ATOM   929   CE   LYS   58   −16.144   2.902   −1.391   1.00   0.00   0.099   12.77   4.00       ATOM   930   HE1   LYS   58   −17.002   3.573   −1.382   1.00   0.00   0.053   0.00   0.00       ATOM   931   HE2   LYS   58   −15.678   2.910   −0.405   1.00   0.00   0.053   0.00   0.00       ATOM   932   NZ   LYS   58   −16.611   1.530   −1.689   1.00   0.00   −0.045   13.25   −39.20       ATOM   933   HZ1   LYS   58   −17.288   1.234   −0.971   1.00   0.00   0.280   0.00   0.00       ATOM   934   HZ2   LYS   58   −17.062   1.513   −2.614   1.00   0.00   0.280   0.00   0.00       ATOM   935   HZ3   LYS   58   −15.807   0.885   −1.688   1.00   0.00   0.280   0.00   0.00       ATOM   936   N   ARG   59   −11.004   3.125   1.154   1.00   0.00   −0.650   9.00   −17.40       ATOM   937   HN   ARG   59   −10.255   3.240   0.456   1.00   0.00   0.440   0.00   0.00       ATOM   938   CA   ARG   59   −10.675   2.712   2.495   1.00   0.00   0.158   9.40   4.00       ATOM   939   HA   ARG   59   −11.098   1.731   2.714   1.00   0.00   0.053   0.00   0.00       ATOM   940   C   ARG   59   −11.212   3.685   3.500   1.00   0.00   0.396   9.82   4.00       ATOM   941   O   ARG   59   −11.654   3.281   4.576   1.00   0.00   −0.396   8.17   −17.40       ATOM   942   CB   ARG   59   −9.160   2.570   2.721   1.00   0.00   −0.106   12.77   4.00       ATOM   943   HB1   ARG   59   −8.975   2.536   3.794   1.00   0.00   0.053   0.00   0.00       ATOM   944   HB2   ARG   59   −8.664   3.431   2.273   1.00   0.00   0.053   0.00   0.00       ATOM   945   CG   ARG   59   −8.547   1.307   2.103   1.00   0.00   −0.106   12.77   4.00       ATOM   946   HG1   ARG   59   −9.117   0.445   2.451   1.00   0.00   0.053   0.00   0.00       ATOM   947   HG2   ARG   59   −7.508   1.238   2.427   1.00   0.00   0.053   0.00   0.00       ATOM   948   CD   ARG   59   −8.555   1.277   0.572   1.00   0.00   0.374   12.77   4.00       ATOM   949   HD1   ARG   59   −7.976   2.136   0.232   1.00   0.00   0.053   0.00   0.00       ATOM   950   HD2   ARG   59   −9.596   1.340   0.256   1.00   0.00   0.053   0.00   0.00       ATOM   951   NE   ARG   59   −7.928   −0.012   0.156   1.00   0.00   −0.819   9.00   −24.67       ATOM   952   HE   ARG   59   −7.539   −0.644   0.870   1.00   0.00   0.407   0.00   0.00       ATOM   953   CZ   ARG   59   −7.864   −0.361   −1.162   1.00   0.00   0.796   6.95   4.00       ATOM   954   NH1   ARG   59   −8.377   0.473   −2.113   1.00   0.00   −0.746   9.00   −24.67       ATOM   955   HH1   ARG   59   −8.329   0.210   −3.107   1.00   0.00   0.407   0.00   0.00       ATOM   956   HH1   ARG   59   −8.811   1.364   −1.835   1.00   0.00   0.407   0.00   0.00       ATOM   957   NH2   ARG   59   −7.292   −1.545   −1.530   1.00   0.00   −0.746   9.00   −24.67       ATOM   958   HH2   ARG   59   −7.244   −1.806   −2.525   1.00   0.00   0.407   0.00   0.00       ATOM   959   HH2   ARG   59   −6.907   −2.176   −0.812   1.00   0.00   0.407   0.00   0.00       ATOM   960   N   ARG   60   −11.199   4.995   3.197   1.00   0.00   −0.650   9.00   −17.40       ATOM   961   HN   ARG   60   −10.835   5.335   2.295   1.00   0.00   0.440   0.00   0.00       ATOM   962   CA   ARG   60   −11.714   5.895   4.186   1.00   0.00   0.158   9.40   4.00       ATOM   963   HA   ARG   60   −12.191   5.303   4.967   1.00   0.00   0.053   0.00   0.00       ATOM   964   C   ARG   60   −12.707   6.798   3.523   1.00   0.00   0.396   9.82   4.00       ATOM   965   O   ARG   60   −12.864   6.778   2.302   1.00   0.00   −0.396   8.17   −17.40       ATOM   966   CB   ARG   60   −10.622   6.803   4.776   1.00   0.00   −0.106   12.77   4.00       ATOM   967   HB1   ARG   60   −9.827   6.169   5.171   1.00   0.00   0.053   0.00   0.00       ATOM   968   HB2   ARG   60   −11.067   7.401   5.570   1.00   0.00   0.053   0.00   0.00       ATOM   969   CG   ARG   60   −9.987   7.770   3.765   1.00   0.00   −0.106   12.77   4.00       ATOM   970   HG1   ARG   60   −9.120   8.230   4.239   1.00   0.00   0.053   0.00   0.00       ATOM   971   HG2   ARG   60   −10.732   8.520   3.503   1.00   0.00   0.053   0.00   0.00       ATOM   972   CD   ARG   60   −9.504   7.137   2.457   1.00   0.00   0.374   12.77   4.00       ATOM   973   HD1   ARG   60   −9.171   7.935   1.794   1.00   0.00   0.053   0.00   0.00       ATOM   974   HD2   ARG   60   −10.337   6.591   2.014   1.00   0.00   0.053   0.00   0.00       ATOM   975   NE   ARG   60   −8.378   6.213   2.774   1.00   0.00   −0.819   9.00   −24.67       ATOM   976   HE   ARG   60   −7.939   6.229   3.705   1.00   0.00   0.407   0.00   0.00       ATOM   977   CZ   ARG   60   −7.933   5.345   1.819   1.00   0.00   0.796   6.95   4.00       ATOM   978   NH1   ARG   60   −8.506   5.345   0.579   1.00   0.00   −0.746   9.00   −24.67       ATOM   979   HH1   ARG   60   −8.171   4.690   −0.142   1.00   0.00   0.407   0.00   0.00       ATOM   980   HH1   ARG   60   −9.272   5.999   0.365   1.00   0.00   0.407   0.00   0.00       ATOM   981   NH2   ARG   60   −6.915   4.479   2.093   1.00   0.00   −0.746   9.00   −24.67       ATOM   982   HH2   ARG   60   −6.584   3.826   1.367   1.00   0.00   0.407   0.00   0.00       ATOM   983   HH2   ARG   60   −6.477   4.477   3.025   1.00   0.00   0.407   0.00   0.00       ATOM   984   N   LYS   61   −13.433   7.592   4.343   1.00   0.00   −0.650   9.00   −17.40       ATOM   985   HN   LYS   61   −13.331   7.493   5.363   1.00   0.00   0.440   0.00   0.00       ATOM   986   CA   LYS   61   −14.343   8.570   3.816   1.00   0.00   0.158   9.40   4.00       ATOM   987   HA   LYS   61   −14.585   8.247   2.803   1.00   0.00   0.053   0.00   0.00       ATOM   988   C   LYS   61   −13.617   9.872   3.841   1.00   0.00   0.396   9.82   4.00       ATOM   989   O   LYS   61   −12.994   10.235   4.839   1.00   0.00   −0.396   8.17   −17.40       ATOM   990   CB   LYS   61   −15.654   8.741   4.604   1.00   0.00   −0.106   12.77   4.00       ATOM   991   HB1   LYS   61   −16.070   9.720   4.370   1.00   0.00   0.053   0.00   0.00       ATOM   992   HB2   LYS   61   −15.428   8.665   5.667   1.00   0.00   0.053   0.00   0.00       ATOM   993   CG   LYS   61   −16.716   7.690   4.275   1.00   0.00   −0.106   12.77   4.00       ATOM   994   HG1   LYS   61   −16.330   6.670   4.275   1.00   0.00   0.053   0.00   0.00       ATOM   995   HG2   LYS   61   −17.168   7.825   3.292   1.00   0.00   0.053   0.00   0.00       ATOM   996   CD   LYS   61   −17.886   7.680   5.261   1.00   0.00   −0.106   12.77   4.00       ATOM   997   HD1   LYS   61   −17.494   7.471   6.256   1.00   0.00   0.053   0.00   0.00       ATOM   998   HD2   LYS   61   −18.586   6.903   4.954   1.00   0.00   0.053   0.00   0.00       ATOM   999   CE   LYS   61   −18.655   9.000   5.330   1.00   0.00   0.099   12.77   4.00       ATOM   1000   HE1   LYS   61   −19.084   9.221   4.352   1.00   0.00   0.053   0.00   0.00       ATOM   1001   HE2   LYS   61   −17.975   9.801   5.619   1.00   0.00   0.053   0.00   0.00       ATOM   1002   NZ   LYS   61   −19.739   8.887   6.331   1.00   0.00   −0.045   13.25   −39.20       ATOM   1003   HZ1   LYS   61   −20.257   9.775   6.378   1.00   0.00   0.280   0.00   0.00       ATOM   1004   HZ2   LYS   61   −20.381   8.129   6.058   1.00   0.00   0.280   0.00   0.00       ATOM   1005   HZ3   LYS   61   −19.333   8.677   7.254   1.00   0.00   0.280   0.00   0.00       ATOM   1006   N   TYR   62   −13.677   10.619   2.724   1.00   0.00   −0.650   9.00   −17.40       ATOM   1007   HN   TYR   62   −14.278   10.343   1.934   1.00   0.00   0.440   0.00   0.00       ATOM   1008   CA   TYR   62   −12.883   11.805   2.665   1.00   0.00   0.158   9.40   4.00       ATOM   1009   HA   TYR   62   −12.185   11.869   3.499   1.00   0.00   0.053   0.00   0.00       ATOM   1010   C   TYR   62   −13.720   13.038   2.703   1.00   0.00   0.396   9.82   4.00       ATOM   1011   O   TYR   62   −14.777   13.131   2.080   1.00   0.00   −0.396   8.17   −17.40       ATOM   1012   CB   TYR   62   −11.965   11.877   1.426   1.00   0.00   −0.106   12.77   4.00       ATOM   1013   HB1   TYR   62   −11.222   11.080   1.472   1.00   0.00   0.053   0.00   0.00       ATOM   1014   HB2   TYR   62   −11.457   12.841   1.401   1.00   0.00   0.053   0.00   0.00       ATOM   1015   CG   TYR   62   −12.781   11.718   0.186   1.00   0.00   0.000   7.26   0.60       ATOM   1016   CD1   TYR   62   −13.508   12.767   −0.329   1.00   0.00   −0.127   10.80   0.60       ATOM   1017   HD1   TYR   62   −13.495   13.732   0.177   1.00   0.00   0.127   0.00   0.00       ATOM   1018   CD2   TYR   62   −12.805   10.509   −0.473   1.00   0.00   −0.127   10.80   0.60       ATOM   1019   HD2   TYR   62   −12.229   9.671   −0.079   1.00   0.00   0.127   0.00   0.00       ATOM   1020   CE1   TYR   62   −14.250   12.609   −1.477   1.00   0.00   −0.127   10.80   0.60       ATOM   1021   HE1   TYR   62   −14.822   13.447   −1.873   1.00   0.00   0.127   0.00   0.00       ATOM   1022   CE2   TYR   62   −13.545   10.344   −1.621   1.00   0.00   −0.127   10.80   0.60       ATOM   1023   HE2   TYR   62   −13.555   9.380   −2.129   1.00   0.00   0.127   0.00   0.00       ATOM   1024   CZ   TYR   62   −14.271   11.396   −2.125   1.00   0.00   0.026   7.26   0.60       ATOM   1025   OH   TYR   62   −15.031   11.230   −3.302   1.00   0.00   −0.451   10.94   −17.40       ATOM   1026   HH   TYR   62   −15.330   12.151   −3.650   1.00   0.00   0.424   0.00   0.00       ATOM   1027   N   ILE   63   −13.236   14.018   3.491   1.00   0.00   −0.650   9.00   −17.40       ATOM   1028   HN   ILE   63   −12.386   13.823   4.039   1.00   0.00   0.440   0.00   0.00       ATOM   1029   CA   ILE   63   −13.832   15.312   3.611   1.00   0.00   0.158   9.40   4.00       ATOM   1030   HA   ILE   63   −14.689   15.409   2.944   1.00   0.00   0.053   0.00   0.00       ATOM   1031   C   ILE   63   −12.728   16.247   3.231   1.00   0.00   0.396   9.82   4.00       ATOM   1032   O   ILE   63   −11.572   16.007   3.579   1.00   0.00   −0.396   8.17   −17.40       ATOM   1033   CB   ILE   63   −14.222   15.652   5.018   1.00   0.00   −0.053   9.40   4.00       ATOM   1034   HB   ILE   63   −13.322   15.580   5.630   1.00   0.00   0.053   0.00   0.00       ATOM   1035   CG1   ILE   63   −15.213   14.619   5.577   1.00   0.00   −0.106   12.77   4.00       ATOM   1036   HG1   ILE   63   −15.496   14.806   6.612   1.00   0.00   0.053   0.00   0.00       ATOM   1037   HG1   ILE   63   −14.828   13.599   5.565   1.00   0.00   0.053   0.00   0.00       ATOM   1038   CG2   ILE   63   −14.781   17.079   5.004   1.00   0.00   −0.159   16.15   4.00       ATOM   1039   HG2   ILE   63   −15.076   17.363   6.013   1.00   0.00   0.053   0.00   0.00       ATOM   1040   HG2   ILE   63   −14.015   17.766   4.642   1.00   0.00   0.053   0.00   0.00       ATOM   1041   HG2   ILE   63   −15.648   17.123   4.345   1.00   0.00   0.053   0.00   0.00       ATOM   1042   CD1   ILE   63   −16.529   14.560   4.805   1.00   0.00   −0.159   16.15   4.00       ATOM   1043   HD1   ILE   63   −17.180   13.810   5.253   1.00   0.00   0.053   0.00   0.00       ATOM   1044   HD1   ILE   63   −17.016   15.534   4.842   1.00   0.00   0.053   0.00   0.00       ATOM   1045   HD1   ILE   63   −16.330   14.293   3.767   1.00   0.00   0.053   0.00   0.00       ATOM   1046   N   VAL   64   −13.034   17.332   2.495   1.00   0.00   −0.650   9.00   −17.40       ATOM   1047   HN   VAL   64   −14.007   17.545   2.235   1.00   0.00   0.440   0.00   0.00       ATOM   1048   CA   VAL   64   −11.952   18.179   2.086   1.00   0.00   0.158   9.40   4.00       ATOM   1049   HA   VAL   64   −11.008   17.773   2.451   1.00   0.00   0.053   0.00   0.00       ATOM   1050   C   VAL   64   −12.146   19.550   2.644   1.00   0.00   0.396   9.82   4.00       ATOM   1051   O   VAL   64   −13.269   20.029   2.798   1.00   0.00   −0.396   8.17   −17.40       ATOM   1052   CB   VAL   64   −11.826   18.314   0.596   1.00   0.00   −0.053   9.40   4.00       ATOM   1053   HB   VAL   64   −11.023   19.019   0.380   1.00   0.00   0.053   0.00   0.00       ATOM   1054   CG1   VAL   64   −11.499   16.931   0.008   1.00   0.00   −0.159   16.15   4.00       ATOM   1055   HG1   VAL   64   −11.403   17.009   −1.075   1.00   0.00   0.053   0.00   0.00       ATOM   1056   HG1   VAL   64   −10.561   16.568   0.429   1.00   0.00   0.053   0.00   0.00       ATOM   1057   HG1   VAL   64   −12.300   16.233   0.252   1.00   0.00   0.053   0.00   0.00       ATOM   1058   CG2   VAL   64   −13.120   18.938   0.049   1.00   0.00   −0.159   16.15   4.00       ATOM   1059   HG2   VAL   64   −13.044   19.042   −1.033   1.00   0.00   0.053   0.00   0.00       ATOM   1060   HG2   VAL   64   −13.965   18.294   0.292   1.00   0.00   0.053   0.00   0.00       ATOM   1061   HG2   VAL   64   −13.269   19.919   0.499   1.00   0.00   0.053   0.00   0.00       ATOM   1062   N   GLU   65   −11.016   20.206   2.975   1.00   0.00   −0.650   9.00   −17.40       ATOM   1063   HN   GLU   65   −10.112   19.729   2.842   1.00   0.00   0.440   0.00   0.00       ATOM   1064   CA   GLU   65   −11.019   21.538   3.503   1.00   0.00   0.158   9.40   4.00       ATOM   1065   HA   GLU   65   −11.931   21.664   4.086   1.00   0.00   0.053   0.00   0.00       ATOM   1066   C   GLU   65   −10.984   22.486   2.353   1.00   0.00   0.396   9.82   4.00       ATOM   1067   O   GLU   65   −10.748   22.096   1.212   1.00   0.00   −0.396   8.17   −17.40       ATOM   1068   CB   GLU   65   −9.793   21.828   4.384   1.00   0.00   −0.106   12.77   4.00       ATOM   1069   HB1   GLU   65   −8.898   21.725   3.769   1.00   0.00   0.053   0.00   0.00       ATOM   1070   HB2   GLU   65   −9.781   21.107   5.202   1.00   0.00   0.053   0.00   0.00       ATOM   1071   CG   GLU   65   −9.776   23.228   4.998   1.00   0.00   −0.106   12.77   4.00       ATOM   1072   HG1   GLU   65   −10.651   23.321   5.641   1.00   0.00   0.053   0.00   0.00       ATOM   1073   HG2   GLU   65   −9.810   23.950   4.182   1.00   0.00   0.053   0.00   0.00       ATOM   1074   CD   GLU   65   −8.491   23.370   5.800   1.00   0.00   0.399   9.82   4.00       ATOM   1075   OE1   GLU   65   −7.676   22.410   5.781   1.00   0.00   −0.396   8.17   −18.95       ATOM   1076   OE2   GLU   65   −8.304   24.440   6.437   1.00   0.00   −0.427   8.17   −18.95       ATOM   1078   N   PRO   66   −11.243   23.734   2.637   1.00   0.00   −0.422   9.00   −17.40       ATOM   1079   CA   PRO   66   −11.189   24.702   1.576   1.00   0.00   0.158   9.40   4.00       ATOM   1080   HA   PRO   66   −11.647   24.300   0.671   1.00   0.00   0.053   0.00   0.00       ATOM   1081   CD   PRO   66   −12.320   24.032   3.570   1.00   0.00   0.105   12.77   4.00       ATOM   1082   HD1   PRO   66   −11.837   24.256   4.521   1.00   0.00   0.053   0.00   0.00       ATOM   1083   HD2   PRO   66   −12.936   23.134   3.611   1.00   0.00   0.053   0.00   0.00       ATOM   1084   C   PRO   66   −9.769   25.062   1.270   1.00   0.00   0.396   9.82   4.00       ATOM   1085   O   PRO   66   −8.961   25.170   2.191   1.00   0.00   −0.396   8.17   −17.40       ATOM   1086   CB   PRO   66   −12.047   25.880   2.022   1.00   0.00   −0.106   12.77   4.00       ATOM   1087   HB1   PRO   66   −12.536   26.351   1.169   1.00   0.00   0.053   0.00   0.00       ATOM   1088   HB2   PRO   66   −11.442   26.636   2.521   1.00   0.00   0.053   0.00   0.00       ATOM   1089   CG   PRO   66   −13.065   25.239   2.981   1.00   0.00   −0.106   12.77   4.00       ATOM   1090   HG1   PRO   66   −13.906   24.975   2.340   1.00   0.00   0.053   0.00   0.00       ATOM   1091   HG2   PRO   66   −13.283   26.025   3.703   1.00   0.00   0.053   0.00   0.00       ATOM   1092   N   LEU   67   −9.459   25.240   −0.029   1.00   0.00   −0.650   9.00   −17.40       ATOM   1093   HN   LEU   67   −10.223   25.176   −0.715   1.00   0.00   0.440   0.00   0.00       ATOM   1094   CA   LEU   67   −8.139   25.512   −0.525   1.00   0.00   0.158   9.40   4.00       ATOM   1095   HA   LEU   67   −7.399   24.809   −0.140   1.00   0.00   0.053   0.00   0.00       ATOM   1096   C   LEU   67   −7.662   26.880   −0.149   1.00   0.00   0.396   9.82   4.00       ATOM   1097   O   LEU   67   −6.472   27.052   0.107   1.00   0.00   −0.396   8.17   −17.40       ATOM   1098   CB   LEU   67   −8.049   25.393   −2.055   1.00   0.00   −0.106   12.77   4.00       ATOM   1099   HB1   LEU   67   −7.075   25.687   −2.448   1.00   0.00   0.053   0.00   0.00       ATOM   1100   HB2   LEU   67   −8.778   26.015   −2.573   1.00   0.00   0.053   0.00   0.00       ATOM   1101   CG   LEU   67   −8.288   23.959   −2.561   1.00   0.00   −0.053   9.40   4.00       ATOM   1102   HG   LEU   67   −8.283   23.921   −3.650   1.00   0.00   0.053   0.00   0.00       ATOM   1103   CD1   LEU   67   −7.195   23.004   −2.053   1.00   0.00   −0.159   16.15   4.00       ATOM   1104   HD1   LEU   67   −7.388   21.998   −2.425   1.00   0.00   0.053   0.00   0.00       ATOM   1105   HD1   LEU   67   −6.222   23.341   −2.409   1.00   0.00   0.053   0.00   0.00       ATOM   1106   HD1   LEU   67   −7.198   22.994   −0.963   1.00   0.00   0.053   0.00   0.00       ATOM   1107   CD2   LEU   67   −9.708   23.474   −2.228   1.00   0.00   −0.159   16.15   4.00       ATOM   1108   HD2   LEU   67   −9.842   22.458   −2.599   1.00   0.00   0.053   0.00   0.00       ATOM   1109   HD2   LEU   67   −9.853   23.487   −1.147   1.00   0.00   0.053   0.00   0.00       ATOM   1110   HD2   LEU   67   −10.437   24.132   −2.700   1.00   0.00   0.053   0.00   0.00       ATOM   1111   N   SER   68   −8.576   27.874   −0.108   1.00   0.00   −0.650   9.00   −17.40       ATOM   1112   HN   SER   68   −9.567   27.623   −0.231   1.00   0.00   0.440   0.00   0.00       ATOM   1113   CA   SER   68   −8.252   29.263   0.098   1.00   0.00   0.158   9.40   4.00       ATOM   1114   HA   SER   68   −7.828   29.701   −0.805   1.00   0.00   0.053   0.00   0.00       ATOM   1115   C   SER   68   −7.253   29.420   1.201   1.00   0.00   0.396   9.82   4.00       ATOM   1116   O   SER   68   −7.358   28.802   2.260   1.00   0.00   −0.396   8.17   −17.40       ATOM   1117   CB   SER   68   −9.473   30.133   0.439   1.00   0.00   0.007   12.77   4.00       ATOM   1118   HB1   SER   68   −9.948   29.772   1.351   1.00   0.00   0.053   0.00   0.00       ATOM   1119   HB2   SER   68   −10.199   30.096   −0.373   1.00   0.00   0.053   0.00   0.00       ATOM   1120   OG   SER   68   −9.074   31.481   0.634   1.00   0.00   −0.537   11.04   −17.40       ATOM   1121   HG   SER   68   −8.055   31.560   0.505   1.00   0.00   0.424   0.00   0.00       ATOM   1122   N   LYS   69   −6.228   30.257   0.941   1.00   0.00   −0.650   9.00   −17.40       ATOM   1123   HN   LYS   69   −6.201   30.749   0.036   1.00   0.00   0.440   0.00   0.00       ATOM   1124   CA   LYS   69   −5.176   30.480   1.886   1.00   0.00   0.158   9.40   4.00       ATOM   1125   HA   LYS   69   −5.097   29.601   2.525   1.00   0.00   0.053   0.00   0.00       ATOM   1126   C   LYS   69   −5.518   31.687   2.694   1.00   0.00   0.396   9.82   4.00       ATOM   1127   O   LYS   69   −6.478   32.398   2.402   1.00   0.00   −0.396   8.17   −17.40       ATOM   1128   CB   LYS   69   −3.808   30.733   1.231   1.00   0.00   −0.106   12.77   4.00       ATOM   1129   HB1   LYS   69   −3.028   30.986   1.949   1.00   0.00   0.053   0.00   0.00       ATOM   1130   HB2   LYS   69   −3.820   31.553   0.513   1.00   0.00   0.053   0.00   0.00       ATOM   1131   CG   LYS   69   −3.276   29.522   0.459   1.00   0.00   −0.106   12.77   4.00       ATOM   1132   HG1   LYS   69   −4.016   29.056   −0.191   1.00   0.00   0.053   0.00   0.00       ATOM   1133   HG2   LYS   69   −2.919   28.715   1.099   1.00   0.00   0.053   0.00   0.00       ATOM   1134   CD   LYS   69   −2.095   29.847   −0.458   1.00   0.00   −0.106   12.77   4.00       ATOM   1135   HD1   LYS   69   −2.204   30.786   −0.998   1.00.   0.00   0.053   0.00   0.00       ATOM   1136   HD2   LYS   69   −1.920   29.098   −1.230   1.00   0.00   0.053   0.00   0.00       ATOM   1137   CE   LYS   69   −0.760   29.971   0.277   1.00   0.00   0.099   12.77   4.00       ATOM   1138   HE1   LYS   69   −0.525   29.035   0.784   1.00   0.00   0.053   0.00   0.00       ATOM   1139   HE2   LYS   69   −0.814   30.770   1.015   1.00   0.00   0.053   0.00   0.00       ATOM   1140   NZ   LYS   69   0.321   30.279   −0.686   1.00   0.00   −0.045   13.25   −39.20       ATOM   1141   HZ1   LYS   69   1.216   30.360   −0.183   1.00   0.00   0.280   0.00   0.00       ATOM   1142   HZ2   LYS   69   0.386   29.523   −1.382   1.00   0.00   0.280   0.00   0.00       ATOM   1143   HZ3   LYS   69   0.113   31.167   −1.163   1.00   0.00   0.280   0.00   0.00       ATOM   1144   N   GLU   70   −4.733   31.932   3.762   1.00   0.00   −0.650   9.00   −17.40       ATOM   1145   HN   GLU   70   −3.954   31.294   3.979   1.00   0.00   0.440   0.00   0.00       ATOM   1146   CA   GLU   70   −4.971   33.070   4.598   1.00   0.00   0.158   9.40   4.00       ATOM   1147   HA   GLU   70   −5.817   33.613   4.177   1.00   0.00   0.053   0.00   0.00       ATOM   1148   C   GLU   70   −3.732   33.900   4.588   1.00   0.00   0.396   9.82   4.00       ATOM   1149   O   GLU   70   −2.638   33.404   4.321   1.00   0.00   −0.396   8.17   −17.40       ATOM   1150   CB   GLU   70   −5.266   32.713   6.066   1.00   0.00   −0.106   12.77   4.00       ATOM   1151   HB1   GLU   70   −6.139   32.073   6.191   1.00   0.00   0.053   0.00   0.00       ATOM   1152   HB2   GLU   70   −5.457   33.582   6.695   1.00   0.00   0.053   0.00   0.00       ATOM   1153   CG   GLU   70   −4.123   31.966   6.754   1.00   0.00   −0.106   12.77   4.00       ATOM   1154   HG1   GLU   70   −4.308   31.988   7.828   1.00   0.00   0.053   0.00   0.00       ATOM   1155   HG2   GLU   70   −3.192   32.477   6.506   1.00   0.00   0.053   0.00   0.00       ATOM   1156   CD   GLU   70   −4.117   30.538   6.230   1.00   0.00   0.399   9.82   4.00       ATOM   1157   OE1   GLU   70   −5.140   29.831   6.431   1.00   0.00   −0.396   8.17   −18.95       ATOM   1158   OE2   GLU   70   −3.091   30.135   5.618   1.00   0.00   −0.427   8.17   −18.95       ATOM   1160   N   GLU   71   −3.878   35.210   4.863   1.00   0.00   −0.650   9.00   −17.40       ATOM   1161   HN   GLU   71   −4.811   35.600   5.054   1.00   0.00   0.440   0.00   0.00       ATOM   1162   CA   GLU   71   −2.722   36.055   4.887   1.00   0.00   0.158   9.40   4.00       ATOM   1163   HA   GLU   71   −1.977   35.571   4.254   1.00   0.00   0.053   0.00   0.00       ATOM   1164   C   GLU   71   −2.294   36.135   6.312   1.00   0.00   0.396   9.82   4.00       ATOM   1165   O   GLU   71   −3.110   36.353   7.206   1.00   0.00   −0.396   8.17   −17.40       ATOM   1166   CB   GLU   71   −2.984   37.485   4.377   1.00   0.00   −0.106   12.77   4.00       ATOM   1167   HB1   GLU   71   −3.385   37.418   3.365   1.00   0.00   0.053   0.00   0.00       ATOM   1168   HB2   GLU   71   −2.038   38.027   4.380   1.00   0.00   0.053   0.00   0.00       ATOM   1169   CG   GLU   71   −3.981   38.285   5.220   1.00   0.00   −0.106   12.77   4.00       ATOM   1170   HG1   GLU   71   −4.723   37.592   5.616   1.00   0.00   0.053   0.00   0.00       ATOM   1171   HG2   GLU   71   −4.450   39.028   4.575   1.00   0.00   0.053   0.00   0.00       ATOM   1172   CD   GLU   71   −3.214   38.958   6.350   1.00   0.00   0.399   9.82   4.00       ATOM   1173   OE1   GLU   71   −1.958   38.857   6.356   1.00   0.00   −0.396   8.17   −18.95       ATOM   1174   OE2   GLU   71   −3.876   39.580   7.224   1.00   0.00   −0.427   8.17   −18.95       ATOM   1176   N   ALA   72   −0.988   35.929   6.564   1.00   0.00   −0.650   9.00   −17.40       ATOM   1177   HN   ALA   72   −0.329   35.755   5.790   1.00   0.00   0.440   0.00   0.00       ATOM   1178   CA   ALA   72   −0.523   35.954   7.918   1.00   0.00   0.158   9.40   4.00       ATOM   1179   HA   ALA   72   −1.295   36.408   8.538   1.00   0.00   0.053   0.00   0.00       ATOM   1180   C   ALA   72   0.731   36.760   7.970   1.00   0.00   0.396   9.82   4.00       ATOM   1181   O   ALA   72   1.153   37.351   6.977   1.00   0.00   −0.396   8.17   −17.40       ATOM   1182   CB   ALA   72   −0.185   34.561   8.477   1.00   0.00   −0.159   16.15   4.00       ATOM   1183   HB1   ALA   72   0.160   34.656   9.506   1.00   0.00   0.053   0.00   0.00       ATOM   1184   HB2   ALA   72   −1.074   33.932   8.449   1.00   0.00   0.053   0.00   0.00       ATOM   1185   HB3   ALA   72   0.599   34.106   7.871   1.00   0.00   0.053   0.00   0.00       ATOM   1186   N   GLU   73   1.337   36.823   9.172   1.00   0.00   −0.650   9.00   −17.40       ATOM   1187   HN   GLU   73   0.916   36.331   9.974   1.00   0.00   0.440   0.00   0.00       ATOM   1188   CA   GLU   73   2.551   37.557   9.359   1.00   0.00   0.158   9.40   4.00       ATOM   1189   HA   GLU   73   2.410   38.556   8.946   1.00   0.00   0.053   0.00   0.00       ATOM   1190   C   GLU   73   3.646   36.837   8.641   1.00   0.00   0.396   9.82   4.00       ATOM   1191   O   GLU   73   4.257   37.383   7.724   1.00   0.00   −0.396   8.17   −17.40       ATOM   1192   CB   GLU   73   2.965   37.660   10.836   1.00   0.00   −0.106   12.77   4.00       ATOM   1193   HB1   GLU   73   3.937   38.128   10.985   1.00   0.00   0.053   0.00   0.00       ATOM   1194   HB2   GLU   73   3.036   36.695   11.338   1.00   0.00   0.053   0.00   0.00       ATOM   1195   CG   GLU   73   1.995   38.480   11.689   1.00   0.00   −0.106   12.77   4.00       ATOM   1196   HG1   GLU   73   2.292   38.377   12.732   1.00   0.00   0.053   0.00   0.00       ATOM   1197   HG2   GLU   73   0.990   38.087   11.531   1.00   0.00   0.053   0.00   0.00       ATOM   1198   CD   GLU   73   2.084   39.932   11.242   1.00   0.00   0.399   9.82   4.00       ATOM   1199   OE1   GLU   73   3.228   40.448   11.128   1.00   0.00   −0.396   8.17   −18.95       ATOM   1200   OE2   GLU   73   1.008   40.543   11.005   1.00   0.00   −0.427   8.17   −18.95       ATOM   1202   N   PHE   74   3.911   35.571   9.027   1.00   0.00   −0.650   9.00   −17.40       ATOM   1203   HN   PHE   74   3.353   35.123   9.768   1.00   0.00   0.440   0.00   0.00       ATOM   1204   CA   PHE   74   4.980   34.859   8.389   1.00   0.00   0.158   9.40   4.00       ATOM   1205   HA   PHE   74   5.153   35.274   7.396   1.00   0.00   0.053   0.00   0.00       ATOM   1206   C   PHE   74   4.613   33.403   8.265   1.00   0.00   0.396   9.82   4.00       ATOM   1207   O   PHE   74   4.104   33.015   7.215   1.00   0.00   −0.396   8.17   −17.40       ATOM   1208   CB   PHE   74   6.341   34.989   9.108   1.00   0.00   −0.106   12.77   4.00       ATOM   1209   HB1   PHE   74   7.048   34.314   8.625   1.00   0.00   0.053   0.00   0.00       ATOM   1210   HB2   PHE   74   6.202   34.716   10.154   1.00   0.00   0.053   0.00   0.00       ATOM   1211   CG   PHE   74   6.800   36.404   8.990   1.00   0.00   0.000   7.26   0.60       ATOM   1212   CD1   PHE   74   7.451   36.835   7.857   1.00   0.00   −0.127   10.80   0.60       ATOM   1213   HD1   PHE   74   7.630   36.136   7.039   1.00   0.00   0.127   0.00   0.00       ATOM   1214   CD2   PHE   74   6.587   37.297   10.015   1.00   0.00   −0.127   10.80   0.60       ATOM   1215   HD2   PHE   74   6.076   36.967   10.920   1.00   0.00   0.127   0.00   0.00       ATOM   1216   CE1   PHE   74   7.878   38.137   7.745   1.00   0.00   −0.127   10.80   0.60       ATOM   1217   HE1   PHE   74   8.391   38.466   6.841   1.00   0.00   0.127   0.00   0.00       ATOM   1218   CE2   PHE   74   7.012   38.601   9.909   1.00   0.00   −0.127   10.80   0.60       ATOM   1219   HE2   PHE   74   6.836   39.299   10.727   1.00   0.00   0.127   0.00   0.00       ATOM   1220   CZ   PHE   74   7.658   39.023   8.772   1.00   0.00   −0.127   10.80   0.60       ATOM   1221   HZ   PHE   74   7.994   40.056   8.685   1.00   0.00   0.127   0.00   0.00       ATOM   1222   N   PRO   75   4.854   32.583   9.275   1.00   0.00   −0.422   9.00   −17.40       ATOM   1223   CA   PRO   75   4.639   31.156   9.167   1.00   0.00   0.158   9.40   4.00       ATOM   1224   HA   PRO   75   5.366   30.674   8.513   1.00   0.00   0.053   0.00   0.00       ATOM   1225   CD   PRO   75   4.661   33.025   10.652   1.00   0.00   0.105   12.77   4.00       ATOM   1226   HD1   PRO   75   3.865   33.769   10.617   1.00   0.00   0.053   0.00   0.00       ATOM   1227   HD2   PRO   75   5.617   33.442   10.968   1.00   0.00   0.053   0.00   0.00       ATOM   1228   C   PRO   75   3.289   30.822   8.614   1.00   0.00   0.396   9.82   4.00       ATOM   1229   O   PRO   75   2.309   30.874   9.355   1.00   0.00   −0.396   8.17   −17.40       ATOM   1230   CB   PRO   75   4.785   30.606   10.581   1.00   0.00   −0.106   12.77   4.00       ATOM   1231   HB1   PRO   75   5.823   30.359   10.803   1.00   0.00   0.053   0.00   0.00       ATOM   1232   HB2   PRO   75   4.194   29.699   10.715   1.00   0.00   0.053   0.00   0.00       ATOM   1233   CG   PRO   75   4.267   31.768   11.446   1.00   0.00   −0.106   12.77   4.00       ATOM   1234   HG1   PRO   75   4.731   31.755   12.432   1.00   0.00   0.053   0.00   0.00       ATOM   1235   HG2   PRO   75   3.187   31.701   11.580   1.00   0.00   0.053   0.00   0.00       ATOM   1236   N   ILE   76   3.229   30.458   7.320   1.00   0.00   −0.650   9.00   −17.40       ATOM   1237   HN   ILE   76   4.102   30.416   6.775   1.00   0.00   0.440   0.00   0.00       ATOM   1238   CA   ILE   76   1.996   30.126   6.672   1.00   0.00   0.158   9.40   4.00       ATOM   1239   HA   ILE   76   1.241   30.875   6.911   1.00   0.00   0.053   0.00   0.00       ATOM   1240   C   ILE   76   1.525   28.787   7.140   1.00   0.00   0.396   9.82   4.00       ATOM   1241   O   ILE   76   0.331   28.573   7.345   1.00   0.00   −0.396   8.17   −17.40       ATOM   1242   CB   ILE   76   2.130   30.078   5.176   1.00   0.00   −0.053   9.40   4.00       ATOM   1243   HB   ILE   76   2.517   31.038   4.835   1.00   0.00   0.053   0.00   0.00       ATOM   1244   CG1   ILE   76   0.747   29.957   4.515   1.00   0.00   −0.106   12.77   4.00       ATOM   1245   HG1   ILE   76   0.155   29.123   4.894   1.00   0.00   0.053   0.00   0.00       ATOM   1246   HG1   ILE   76   0.793   29.806   3.436   1.00   0.00   0.053   0.00   0.00       ATOM   1247   CG2   ILE   76   3.103   28.943   4.814   1.00   0.00   −0.159   16.15   4.00       ATOM   1248   HG2   ILE   76   3.214   28.890   3.731   1.00   0.00   0.053   0.00   0.00       ATOM   1249   HG2   ILE   76   4.074   29.136   5.269   1.00   0.00   0.053   0.00   0.00       ATOM   1250   HG2   ILE   76   2.711   27.995   5.184   1.00   0.00   0.053   0.00   0.00       ATOM   1251   CD1   ILE   76   −0.131   31.193   4.710   1.00   0.00   −0.159   16.15   4.00       ATOM   1252   HD1   ILE   76   −1.091   31.038   4.218   1.00   0.00   0.053   0.00   0.00       ATOM   1253   HD1   ILE   76   −0.291   31.360   5.774   1.00   0.00   0.053   0.00   0.00       ATOM   1254   HD1   ILE   76   0.363   32.062   4.276   1.00   0.00   0.053   0.00   0.00       ATOM   1255   N   ALA   77   2.470   27.853   7.343   1.00   0.00   −0.650   9.00   −17.40       ATOM   1256   HN   ALA   77   3.461   28.117   7.255   1.00   0.00   0.440   0.00   0.00       ATOM   1257   CA   ALA   77   2.139   26.500   7.678   1.00   0.00   0.158   9.40   4.00       ATOM   1258   HA   ALA   77   1.508   26.066   6.901   1.00   0.00   0.053   0.00   0.00       ATOM   1259   C   ALA   77   1.402   26.460   8.979   1.00   0.00   0.396   9.82   4.00       ATOM   1260   O   ALA   77   0.434   25.717   9.130   1.00   0.00   −0.396   8.17   −17.40       ATOM   1261   CB   ALA   77   3.385   25.613   7.805   1.00   0.00   −0.159   16.15   4.00       ATOM   1262   HB1   ALA   77   3.083   24.596   8.059   1.00   0.00   0.053   0.00   0.00       ATOM   1263   HB2   ALA   77   3.923   25.604   6.857   1.00   0.00   0.053   0.00   0.00       ATOM   1264   HB3   ALA   77   4.033   26.006   8.587   1.00   0.00   0.053   0.00   0.00       ATOM   1265   N   TYR   78   1.829   27.262   9.966   1.00   0.00   −0.650   9.00   −17.40       ATOM   1266   HN   TYR   78   2.617   27.906   9.812   1.00   0.00   0.440   0.00   0.00       ATOM   1267   CA   TYR   78   1.170   27.207   11.237   1.00   0.00   0.158   9.40   4.00       ATOM   1268   HA   TYR   78   1.201   26.186   11.617   1.00   0.00   0.053   0.00   0.00       ATOM   1269   C   TYR   78   −0.255   27.638   11.078   1.00   0.00   0.396   9.82   4.00       ATOM   1270   O   TYR   78   −1.158   27.067   11.688   1.00   0.00   −0.396   8.17   −17.40       ATOM   1271   CB   TYR   78   1.819   28.120   12.289   1.00   0.00   −0.106   12.77   4.00       ATOM   1272   HB1   TYR   78   1.184   28.143   13.175   1.00   0.00   0.053   0.00   0.00       ATOM   1273   HB2   TYR   78   1.917   29.122   11.872   1.00   0.00   0.053   0.00   0.00       ATOM   1274   CG   TYR   78   3.163   27.576   12.636   1.00   0.00   0.000   7.26   0.60       ATOM   1275   CD1   TYR   78   4.266   27.877   11.870   1.00   0.00   −0.127   10.80   0.60       ATOM   1276   HD1   TYR   78   4.157   28.519   10.996   1.00   0.00   0.127   0.00   0.00       ATOM   1277   CD2   TYR   78   3.317   26.762   13.735   1.00   0.00   −0.127   10.80   0.60       ATOM   1278   HD2   TYR   78   2.450   26.516   14.349   1.00   0.00   0.127   0.00   0.00       ATOM   1279   CE1   TYR   78   5.503   27.374   12.197   1.00   0.00   −0.127   10.80   0.60       ATOM   1280   HE1   TYR   78   6.370   27.620   11.584   1.00   0.00   0.127   0.00   0.00       ATOM   1281   CE2   TYR   78   4.551   26.255   14.067   1.00   0.00   −0.127   10.80   0.60       ATOM   1282   HE2   TYR   78   4.659   25.612   14.940   1.00   0.00   0.127   0.00   0.00       ATOM   1283   CZ   TYR   78   5.647   26.560   13.296   1.00   0.00   0.026   7.26   0.60       ATOM   1284   OH   TYR   78   6.915   26.040   13.635   1.00   0.00   −0.451   10.94   −17.40       ATOM   1285   HH   TYR   78   6.866   25.591   14.560   1.00   0.00   0.424   0.00   0.00       ATOM   1286   N   SER   79   −0.497   28.677   10.263   1.00   0.00   −0.650   9.00   −17.40       ATOM   1287   HN   SER   79   0.281   29.128   9.762   1.00   0.00   0.440   0.00   0.00       ATOM   1288   CA   SER   79   −1.835   29.159   10.088   1.00   0.00   0.158   9.40   4.00       ATOM   1289   HA   SER   79   −2.275   29.367   11.062   1.00   0.00   0.053   0.00   0.00       ATOM   1290   C   SER   79   −2.650   28.121   9.383   1.00   0.00   0.396   9.82   4.00       ATOM   1291   O   SER   79   −3.791   27.855   9.761   1.00   0.00   −0.396   8.17   −17.40       ATOM   1292   CB   SER   79   −1.899   30.449   9.251   1.00   0.00   0.007   12.77   4.00       ATOM   1293   HB1   SER   79   −2.938   30.730   9.081   1.00   0.00   0.053   0.00   0.00       ATOM   1294   HB2   SER   79   −1.412   30.292   8.288   1.00   0.00   0.053   0.00   0.00       ATOM   1295   OG   SER   79   −1.240   31.504   9.936   1.00   0.00   −0.537   11.04   −17.40       ATOM   1296   HG   SER   79   −0.359   31.730   9.452   1.00   0.00   0.424   0.00   0.00       ATOM   1297   N   ILE   80   −2.070   27.484   8.349   1.00   0.00   −0.650   9.00   −17.40       ATOM   1298   HN   ILE   80   −1.080   27.665   8.129   1.00   0.00   0.440   0.00   0.00       ATOM   1299   CA   ILE   80   −2.815   26.555   7.550   1.00   0.00   0.158   9.40   4.00       ATOM   1300   HA   ILE   80   −3.697   27.045   7.140   1.00   0.00   0.053   0.00   0.00       ATOM   1301   C   ILE   80   −3.243   25.397   8.389   1.00   0.00   0.396   9.82   4.00       ATOM   1302   O   ILE   80   −4.348   24.890   8.223   1.00   0.00   −0.396   8.17   −17.40       ATOM   1303   CB   ILE   80   −2.053   26.034   6.359   1.00   0.00   −0.053   9.40   4.00       ATOM   1304   HB   ILE   80   −1.615   26.877   5.825   1.00   0.00   0.053   0.00   0.00       ATOM   1305   CG1   ILE   80   −3.013   25.367   5.360   1.00   0.00   −0.106   12.77   4.00       ATOM   1306   HG1   ILE   80   −3.892   25.970   5.134   1.00   0.00   0.053   0.00   0.00       ATOM   1307   HG1   ILE   80   −3.403   24.410   5.706   1.00   0.00   0.053   0.00   0.00       ATOM   1308   CG2   ILE   80   −0.948   25.090   6.853   1.00   0.00   −0.159   16.15   4.00       ATOM   1309   HG2   ILE   80   −0.389   24.706   5.999   1.00   0.00   0.053   0.00   0.00       ATOM   1310   HG2   ILE   80   −0.273   25.634   7.513   1.00   0.00   0.053   0.00   0.00       ATOM   1311   HG2   ILE   80   −1.396   24.258   7.397   1.00   0.00   0.053   0.00   0.00       ATOM   1312   CD1   ILE   80   −2.371   25.071   4.005   1.00   0.00   −0.159   16.15   4.00       ATOM   1313   HD1   ILE   80   −3.104   24.601   3.349   1.00   0.00   0.053   0.00   0.00       ATOM   1314   HD1   ILE   80   −2.026   26.001   3.554   1.00   0.00   0.053   0.00   0.00       ATOM   1315   HD1   ILE   80   −1.524   24.398   4.142   1.00   0.00   0.053   0.00   0.00       ATOM   1316   N   VAL   81   −2.390   24.924   9.311   1.00   0.00   −0.650   9.00   −17.40       ATOM   1317   HN   VAL   81   −1.463   25.352   9.451   1.00   0.00   0.440   0.00   0.00       ATOM   1318   CA   VAL   81   −2.815   23.801   10.093   1.00   0.00   0.158   9.40   4.00       ATOM   1319   HA   VAL   81   −3.109   22.995   9.420   1.00   0.00   0.053   0.00   0.00       ATOM   1320   C   VAL   81   −3.976   24.214   10.940   1.00   0.00   0.396   9.82   4.00       ATOM   1321   O   VAL   81   −4.930   23.457   11.113   1.00   0.00   −0.396   8.17   −17.40       ATOM   1322   CB   VAL   81   −1.746   23.252   10.997   1.00   0.00   −0.053   9.40   4.00       ATOM   1323   HB   VAL   81   −1.868   22.170   11.061   1.00   0.00   0.053   0.00   0.00       ATOM   1324   CG1   VAL   81   −0.373   23.601   10.399   1.00   0.00   −0.159   16.15   4.00       ATOM   1325   HG1   VAL   81   −0.414   23.209   11.043   1.00   0.00   0.053   0.00   0.00       ATOM   1326   HG1   VAL   81   −0.284   23.157   9.407   1.00   0.00   0.053   0.00   0.00       ATOM   1327   HG1   VAL   81   −0.274   24.683   10.322   1.00   0.00   0.053   0.00   0.00       ATOM   1328   CG2   VAL   81   −1.956   23.799   12.416   1.00   0.00   −0.159   16.15   4.00       ATOM   1329   HG2   VAL   81   −1.183   23.404   13.076   1.00   0.00   0.053   0.00   0.00       ATOM   1330   HG2   VAL   81   −1.897   24.887   12.398   1.00   0.00   0.053   0.00   0.00       ATOM   1331   HG2   VAL   81   −2.936   23.494   12.782   1.00   0.00   0.053   0.00   0.00       ATOM   1332   N   VAL   82   −3.929   25.436   11.505   1.00   0.00   −0.650   9.00   −17.40       ATOM   1333   HN   VAL   82   −3.137   26.065   11.308   1.00   0.00   0.440   0.00   0.00       ATOM   1334   CA   VAL   82   −4.984   25.859   12.382   1.00   0.00   0.158   9.40   4.00       ATOM   1335   HA   VAL   82   −5.043   25.173   13.227   1.00   0.00   0.053   0.00   0.00       ATOM   1336   C   VAL   82   −6.276   25.852   11.634   1.00   0.00   0.396   9.82   4.00       ATOM   1337   O   VAL   82   −7.251   25.239   12.066   1.00   0.00   −0.396   8.17   −17.40       ATOM   1338   CB   VAL   82   −4.772   27.253   12.888   1.00   0.00   −0.053   9.40   4.00       ATOM   1339   HB   VAL   82   −4.713   27.922   12.029   1.00   0.00   0.053   0.00   0.00       ATOM   1340   CG1   VAL   82   −5.961   27.625   13.786   1.00   0.00   −0.159   16.15   4.00       ATOM   1341   HG1   VAL   82   −5.827   28.637   14.166   1.00   0.00   0.053   0.00   0.00       ATOM   1342   HG1   VAL   82   −6.883   27.573   13.208   1.00   0.00   0.053   0.00   0.00       ATOM   1343   HG1   VAL   82   −6.017   26.928   14.622   1.00   0.00   0.053   0.00   0.00       ATOM   1344   CG2   VAL   82   −3.408   27.315   13.594   1.00   0.00   −0.159   16.15   4.00       ATOM   1345   HG2   VAL   82   −3.237   28.324   13.968   1.00   0.00   0.053   0.00   0.00       ATOM   1346   HG2   VAL   82   −3.397   26.612   14.427   1.00   0.00   0.053   0.00   0.00       ATOM   1347   HG2   VAL   82   −2.620   27.052   12.887   1.00   0.00   0.053   0.00   0.00       ATOM   1348   N   HIS   83   −6.294   26.505   10.462   1.00   0.00   −0.650   9.00   −17.40       ATOM   1349   HN   HIS   83   −5.423   26.939   10.123   1.00   0.00   0.440   0.00   0.00       ATOM   1350   CA   HIS   83   −7.475   26.620   9.665   1.00   0.00   0.158   9.40   4.00       ATOM   1351   HA   HIS   83   −8.257   27.052   10.288   1.00   0.00   0.053   0.00   0.00       ATOM   1352   C   HIS   83   −7.851   25.252   9.206   1.00   0.00   0.396   9.82   4.00       ATOM   1353   O   HIS   83   −9.030   24.905   9.147   1.00   0.00   −0.396   8.17   −17.40       ATOM   1354   CB   HIS   83   −7.236   27.515   8.431   1.00   0.00   −0.106   12.77   4.00       ATOM   1355   HB1   HIS   83   −6.446   27.061   7.831   1.00   0.00   0.053   0.00   0.00       ATOM   1356   HB2   HIS   83   −6.937   28.502   8.781   1.00   0.00   0.053   0.00   0.00       ATOM   1357   CG   HIS   83   −8.426   27.698   7.539   1.00   0.00   −0.050   7.26   0.60       ATOM   1358   ND1   HIS   83   −8.576   27.085   6.316   1.00   0.00   0.207   9.25   −17.40       ATOM   1359   HD1   HIS   83   −7.914   26.433   5.870   1.00   0.00   0.393   0.00   0.00       ATOM   1360   CD2   HIS   83   −9.541   28.461   7.710   1.00   0.00   −0.177   10.80   0.60       ATOM   1361   HD2   HIS   83   −9.740   29.081   8.583   1.00   0.00   0.127   0.00   0.00       ATOM   1362   CE1   HIS   83   −9.763   27.503   5.810   1.00   0.00   −0.227   10.80   0.60       ATOM   1363   HE1   HIS   83   −10.158   27.184   4.845   1.00   0.00   0.127   0.00   0.00       ATOM   1364   NE2   HIS   83   −10.385   28.340   6.621   1.00   0.00   0.207   9.25   −17.40       ATOM   1365   HE2   HIS   83   −11.295   28.799   6.475   1.00   0.00   0.393   0.00   0.00       ATOM   1366   N   HIS   84   −6.817   24.446   8.905   1.00   0.00   −0.650   9.00   −17.40       ATOM   1367   HN   HIS   84   −5.875   24.826   9.075   1.00   0.00   0.440   0.00   0.00       ATOM   1368   CA   HIS   84   −6.880   23.116   8.373   1.00   0.00   0.158   9.40   4.00       ATOM   1369   HA   HIS   84   −7.038   23.156   7.295   1.00   0.00   0.053   0.00   0.00       ATOM   1370   C   HIS   84   −8.004   22.374   9.003   1.00   0.00   0.396   9.82   4.00       ATOM   1371   O   HIS   84   −8.285   22.515   10.193   1.00   0.00   −0.396   8.17   −17.40       ATOM   1372   CB   HIS   84   −5.571   22.332   8.599   1.00   0.00   −0.106   12.77   4.00       ATOM   1373   HB1   HIS   84   −4.900   22.958   9.187   1.00   0.00   0.053   0.00   0.00       ATOM   1374   HB2   HIS   84   −5.138   22.109   7.623   1.00   0.00   0.053   0.00   0.00       ATOM   1375   CG   HIS   84   −5.716   21.027   9.329   1.00   0.00   −0.050   7.26   0.60       ATOM   1376   ND1   HIS   84   −4.660   20.371   9.926   1.00   0.00   0.207   9.25   −17.40       ATOM   1377   HD1   HIS   84   −3.677   20.680   9.945   1.00   0.00   0.393   0.00   0.00       ATOM   1378   CD2   HIS   84   −6.810   20.250   9.559   1.00   0.00   −0.177   10.80   0.60       ATOM   1379   HD2   HIS   84   −7.819   20.482   9.218   1.00   0.00   0.127   0.00   0.00       ATOM   1380   CE1   HIS   84   −5.162   19.240   10.482   1.00   0.00   −0.227   10.80   0.60       ATOM   1381   HE1   HIS   84   −4.561   18.511   11.027   1.00   0.00   0.127   0.00   0.00       ATOM   1382   NE2   HIS   84   −6.463   19.124   10.286   1.00   0.00   0.207   9.25   −17.40       ATOM   1383   HE2   HIS   84   −7.082   18.364   10.603   1.00   0.00   0.393   0.00   0.00       ATOM   1384   N   LYS   85   −8.699   21.562   8.189   1.00   0.00   −0.650   9.00   −17.40       ATOM   1385   HN   LYS   85   −8.442   21.461   7.196   1.00   0.00   0.440   0.00   0.00       ATOM   1386   CA   LYS   85   −9.802   20.844   8.737   1.00   0.00   0.158   9.40   4.00       ATOM   1387   HA   LYS   85   −10.387   21.560   9.313   1.00   0.00   0.053   0.00   0.00       ATOM   1388   C   LYS   85   −9.232   19.772   9.593   1.00   0.00   0.396   9.82   4.00       ATOM   1389   O   LYS   85   −8.834   18.714   9.111   1.00   0.00   −0.396   8.17   −17.40       ATOM   1390   CB   LYS   85   −10.702   20.146   7.707   1.00   0.00   −0.106   12.77   4.00       ATOM   1391   HB1   LYS   85   −11.431   19.550   8.255   1.00   0.00   0.053   0.00   0.00       ATOM   1392   HB2   LYS   85   −10.065   19.516   7.085   1.00   0.00   0.053   0.00   0.00       ATOM   1393   CG   LYS   85   −11.493   21.043   6.758   1.00   0.00   −0.106   12.77   4.00       ATOM   1394   HG1   LYS   85   −10.848   21.683   6.155   1.00   0.00   0.053   0.00   0.00       ATOM   1395   HG2   LYS   85   −12.177   21.707   7.285   1.00   0.00   0.053   0.00   0.00       ATOM   1396   CD   LYS   85   −12.345   20.245   5.774   1.00   0.00   −0.106   12.77   4.00       ATOM   1397   HD1   LYS   85   −11.880   19.314   5.446   1.00   0.00   0.053   0.00   0.00       ATOM   1398   HD2   LYS   85   −12.572   20.784   4.854   1.00   0.00   0.053   0.00   0.00       ATOM   1399   CE   LYS   85   −13.702   19.831   6.334   1.00   0.00   0.099   12.77   4.00       ATOM   1400   HE1   LYS   85   −13.573   19.289   7.271   1.00   0.00   0.053   0.00   0.00       ATOM   1401   HE2   LYS   85   −14.220   19.185   5.625   1.00   0.00   0.053   0.00   0.00       ATOM   1402   NZ   LYS   85   −14.538   21.027   6.587   1.00   0.00   −0.045   13.25   −39.20       ATOM   1403   HZ1   LYS   85   −15.450   20.734   6.964   1.00   0.00   0.280   0.00   0.00       ATOM   1404   HZ2   LYS   85   −14.065   21.639   7.267   1.00   0.00   0.280   0.00   0.00       ATOM   1405   HZ3   LYS   85   −14.680   21.540   5.705   1.00   0.00   0.280   0.00   0.00       ATOM   1406   N   ILE   86   −9.152   20.053   10.900   1.00   0.00   −0.650   9.00   −17.40       ATOM   1407   HN   ILE   86   −9.444   20.986   11.223   1.00   0.00   0.440   0.00   0.00       ATOM   1408   CA   ILE   86   −8.679   19.114   11.863   1.00   0.00   0.158   9.40   4.00       ATOM   1409   HA   ILE   86   −8.832   18.132   11.413   1.00   0.00   0.053   0.00   0.00       ATOM   1410   C   ILE   86   −9.510   19.336   13.078   1.00   0.00   0.396   9.82   4.00       ATOM   1411   O   ILE   86   −9.993   20.444   13.312   1.00   0.00   −0.396   8.17   −17.40       ATOM   1412   CB   ILE   86   −7.234   19.326   12.205   1.00   0.00   −0.053   9.40   4.00       ATOM   1413   HB   ILE   86   −6.633   18.994   11.357   1.00   0.00   0.053   0.00   0.00       ATOM   1414   CG1   ILE   86   −6.788   18.379   13.331   1.00   0.00   −0.106   12.77   4.00       ATOM   1415   HG1   ILE   86   −7.054   17.337   13.152   1.00   0.00   0.053   0.00   0.00       ATOM   1416   HG1   ILE   86   −7.222   18.623   14.300   1.00   0.00   0.053   0.00   0.00       ATOM   1417   CG2   ILE   86   −7.022   20.822   12.472   1.00   0.00   −0.159   16.15   4.00       ATOM   1418   HG2   ILE   86   −5.976   21.002   12.723   1.00   0.00   0.053   0.00   0.00       ATOM   1419   HG2   ILE   86   −7.284   21.391   11.580   1.00   0.00   0.053   0.00   0.00       ATOM   1420   HG2   ILE   86   −7.654   21.136   13.302   1.00   0.00   0.053   0.00   0.00       ATOM   1421   CD1   ILE   86   −5.278   18.374   13.557   1.00   0.00   −0.159   16.15   4.00       ATOM   1422   HD1   ILE   86   −5.033   17.684   14.365   1.00   0.00   0.053   0.00   0.00       ATOM   1423   HD1   ILE   86   −4.774   18.056   12.644   1.00   0.00   0.053   0.00   0.00       ATOM   1424   HD1   ILE   86   −4.946   19.377   13.823   1.00   0.00   0.053   0.00   0.00       ATOM   1425   N   GLU   87   −9.731   18.276   13.875   1.00   0.00   −0.650   9.00   −17.40       ATOM   1426   HN   GLU   87   −9.339   17.348   13.657   1.00   0.00   0.440   0.00   0.00       ATOM   1427   CA   GLU   87   −10.532   18.493   15.036   1.00   0.00   0.158   9.40   4.00       ATOM   1428   HA   GLU   87   −11.492   18.876   14.692   1.00   0.00   0.053   0.00   0.00       ATOM   1429   C   GLU   87   −9.814   19.478   15.879   1.00   0.00   0.396   9.82   4.00       ATOM   1430   O   GLU   87   −10.377   20.470   16.339   1.00   0.00   −0.396   8.17   −17.40       ATOM   1431   CB   GLU   87   −10.698   17.282   15.963   1.00   0.00   −0.106   12.77   4.00       ATOM   1432   HB1   GLU   87   −9.729   16.946   16.334   1.00   0.00   0.053   0.00   0.00       ATOM   1433   HB2   GLU   87   −11.166   16.453   15.431   1.00   0.00   0.053   0.00   0.00       ATOM   1434   CG   GLU   87   −11.577   17.640   17.167   1.00   0.00   −0.106   12.77   4.00       ATOM   1435   HG1   GLU   87   −12.628   17.543   16.896   1.00   0.00   0.053   0.00   0.00       ATOM   1436   HG2   GLU   87   −11.378   18.666   17.475   1.00   0.00   0.053   0.00   0.00       ATOM   1437   CD   GLU   87   −11.269   16.700   18.326   1.00   0.00   0.399   9.82   4.00       ATOM   1438   OE1   GLU   87   −10.462   15.754   18.132   1.00   0.00   −0.396   8.17   −18.95       ATOM   1439   OE2   GLU   87   −11.831   16.924   19.430   1.00   0.00   −0.427   8.17   −18.95       ATOM   1441   N   MET   88   −8.517   19.230   16.103   1.00   0.00   −0.650   9.00   −17.40       ATOM   1442   HN   MET   88   −8.034   18.435   15.659   1.00   0.00   0.440   0.00   0.00       ATOM   1443   CA   MET   88   −7.840   20.117   16.983   1.00   0.00   0.158   9.40   4.00       ATOM   1444   HA   MET   88   −8.363   20.130   17.939   1.00   0.00   0.053   0.00   0.00       ATOM   1445   C   MET   88   −7.836   21.477   16.383   1.00   0.00   0.396   9.82   4.00       ATOM   1446   O   MET   88   −8.324   22.426   16.996   1.00   0.00   −0.396   8.17   −17.40       ATOM   1447   CB   MET   88   −6.386   19.710   17.261   1.00   0.00   −0.106   12.77   4.00       ATOM   1448   HB1   MET   88   −5.738   19.871   16.399   1.00   0.00   0.053   0.00   0.00       ATOM   1449   HB2   MET   88   −6.293   18.656   17.523   1.00   0.00   0.053   0.00   0.00       ATOM   1450   CG   MET   88   −5.773   20.499   18.417   1.00   0.00   −0.041   12.77   4.00       ATOM   1451   HG1   MET   88   −6.410   20.370   19.292   1.00   0.00   0.053   0.00   0.00       ATOM   1452   HG2   MET   88   −5.724   21.548   18.125   1.00   0.00   0.053   0.00   0.00       ATOM   1453   SD   MET   88   −4.097   19.985   18.883   1.00   0.00   −0.130   16.39   −6.40       ATOM   1454   CE   MET   88   −4.082   20.930   20.434   1.00   0.00   −0.094   16.15   4.00       ATOM   1455   HE1   MET   88   −3.127   20.784   20.939   1.00   0.00   0.053   0.00   0.00       ATOM   1456   HE2   MET   88   −4.219   21.989   20.216   1.00   0.00   0.053   0.00   0.00       ATOM   1457   HE3   MET   88   −4.890   20.584   21.078   1.00   0.00   0.053   0.00   0.00       ATOM   1458   N   LEU   89   −7.309   21.623   15.154   1.00   0.00   −0.650   9.00   −17.40       ATOM   1459   HN   LEU   89   −6.991   20.839   14.566   1.00   0.00   0.440   0.00   0.00       ATOM   1460   CA   LEU   89   −7.243   22.984   14.765   1.00   0.00   0.158   9.40   4.00       ATOM   1461   HA   LEU   89   −6.805   23.554   15.584   1.00   0.00   0.053   0.00   0.00       ATOM   1462   C   LEU   89   −8.576   23.594   14.444   1.00   0.00   0.396   9.82   4.00       ATOM   1463   O   LEU   89   −8.964   24.519   15.145   1.00   0.00   −0.396   8.17   −17.40       ATOM   1464   CB   LEU   89   −6.109   23.308   13.769   1.00   0.00   −0.106   12.77   4.00       ATOM   1465   HB1   LEU   89   −6.197   24.353   13.474   1.00   0.00   0.053   0.00   0.00       ATOM   1466   HB2   LEU   89   −6.215   22.656   12.901   1.00   0.00   0.053   0.00   0.00       ATOM   1467   CG   LEU   89   −4.748   23.055   14.475   1.00   0.00   −0.053   9.40   4.00       ATOM   1468   HG   LEU   89   −4.705   23.557   15.441   1.00   0.00   0.053   0.00   0.00       ATOM   1469   CD1   LEU   89   −4.518   21.556   14.719   1.00   0.00   −0.159   16.15   4.00       ATOM   1470   HD1   LEU   89   −3.557   21.411   15.214   1.00   0.00   0.053   0.00   0.00       ATOM   1471   HD1   LEU   89   −5.314   21.163   15.350   1.00   0.00   0.053   0.00   0.00       ATOM   1472   HD1   LEU   89   −4.517   21.028   13.765   1.00   0.00   0.053   0.00   0.00       ATOM   1473   CD2   LEU   89   −3.544   23.728   13.804   1.00   0.00   −0.159   16.15   4.00       ATOM   1474   HD2   LEU   89   −2.638   23.496   14.364   1.00   0.00   0.053   0.00   0.00       ATOM   1475   HD2   LEU   89   −3.442   23.358   12.783   1.00   0.00   0.053   0.00   0.00       ATOM   1476   HD2   LEU   89   −3.693   24.807   13.786   1.00   0.00   0.053   0.00   0.00       ATOM   1477   N   ASP   90   −9.399   23.087   13.502   1.00   0.00   −0.650   9.00   −17.40       ATOM   1478   HN   ASP   90   −9.222   22.212   12.987   1.00   0.00   0.440   0.00   0.00       ATOM   1479   CA   ASP   90   −10.555   23.924   13.307   1.00   0.00   0.158   9.40   4.00       ATOM   1480   HA   ASP   90   −11.000   24.273   14.238   1.00   0.00   0.053   0.00   0.00       ATOM   1481   C   ASP   90   −11.653   23.252   12.581   1.00   0.00   0.396   9.82   4.00       ATOM   1482   O   ASP   90   −12.629   22.789   13.169   1.00   0.00   −0.396   8.17   −17.40       ATOM   1483   CB   ASP   90   −10.305   25.181   12.452   1.00   0.00   −0.336   12.77   4.00       ATOM   1484   HB1   ASP   90   −11.213   25.510   11.948   1.00   0.00   0.053   0.00   0.00       ATOM   1485   HB2   ASP   90   −9.555   24.999   11.681   1.00   0.00   0.053   0.00   0.00       ATOM   1486   CG   ASP   90   −9.812   26.339   13.295   1.00   0.00   0.297   9.82   4.00       ATOM   1487   OD1   ASP   90   −10.432   26.555   14.368   1.00   0.00   −0.534   8.17   −18.95       ATOM   1488   OD2   ASP   90   −8.852   27.041   12.878   1.00   0.00   −0.534   8.17   −18.95       ATOM   1489   N   ARG   91   −11.508   23.231   11.251   1.00   0.00   −0.650   9.00   −17.40       ATOM   1490   HN   ARG   91   −10.596   23.497   10.852   1.00   0.00   0.440   0.00   0.00       ATOM   1491   CA   ARG   91   −12.556   22.857   10.359   1.00   0.00   0.158   9.40   4.00       ATOM   1492   HA   ARG   91   −13.431   23.501   10.431   1.00   0.00   0.053   0.00   0.00       ATOM   1493   C   ARG   91   −13.059   21.474   10.592   1.00   0.00   0.396   9.82   4.00       ATOM   1494   O   ARG   91   −14.265   21.280   10.702   1.00   0.00   −0.396   8.17   −17.40       ATOM   1495   CB   ARG   91   −12.110   22.979   8.895   1.00   0.00   −0.106   12.77   4.00       ATOM   1496   HB1   ARG   91   −12.758   22.418   8.221   1.00   0.00   0.053   0.00   0.00       ATOM   1497   HB2   ARG   91   −11.098   22.603   8.742   1.00   0.00   0.053   0.00   0.00       ATOM   1498   CG   ARG   91   −12.119   24.424   8.412   1.00   0.00   −0.106   12.77   4.00       ATOM   1499   HG1   ARG   91   −11.348   24.586   7.658   1.00   0.00   0.053   0.00   0.00       ATOM   1500   HG2   ARG   91   −11.933   25.110   9.237   1.00   0.00   0.053   0.00   0.00       ATOM   1501   CD   ARG   91   −13.466   24.782   7.794   1.00   0.00   0.374   12.77   4.00       ATOM   1502   HD1   ARG   91   −14.236   24.660   8.555   1.00   0.00   0.053   0.00   0.00       ATOM   1503   HD2   ARG   91   −13.648   24.110   6.955   1.00   0.00   0.053   0.00   0.00       ATOM   1504   NE   ARG   91   −13.408   26.191   7.331   1.00   0.00   −0.819   9.00   −24.67       ATOM   1505   HE   ARG   91   −12.585   26.779   7.525   1.00   0.00   0.407   0.00   0.00       ATOM   1506   CZ   ARG   91   −14.476   26.683   6.641   1.00   0.00   0.796   6.95   4.00       ATOM   1507   NH1   ARG   91   −15.554   25.881   6.402   1.00   0.00   −0.746   9.00   −24.67       ATOM   1508   HH1   ARG   91   −16.363   26.247   5.881   1.00   0.00   0.407   0.00   0.00       ATOM   1509   HH1   ARG   91   −15.558   24.908   6.742   1.00   0.00   0.407   0.00   0.00       ATOM   1510   NH2   ARG   91   −14.470   27.975   6.200   1.00   0.00   −0.746   9.00   −24.67       ATOM   1511   HH2   ARG   91   −15.277   28.345   5.678   1.00   0.00   0.407   0.00   0.00       ATOM   1512   HH2   ARG   91   −13.657   28.579   6.388   1.00   0.00   0.407   0.00   0.00       ATOM   1513   N   LEU   92   −12.191   20.458   10.694   1.00   0.00   −0.650   9.00   −17.40       ATOM   1514   HN   LEU   92   −11.169   20.588   10.695   1.00   0.00   0.440   0.00   0.00       ATOM   1515   CA   LEU   92   −12.816   19.177   10.800   1.00   0.00   0.158   9.40   4.00       ATOM   1516   HA   LEU   92   −13.545   19.006   10.008   1.00   0.00   0.053   0.00   0.00       ATOM   1517   C   LEU   92   −13.540   19.009   12.084   1.00   0.00   0.396   9.82   4.00       ATOM   1518   O   LEU   92   −14.591   18.370   12.102   1.00   0.00   −0.396   8.17   −17.40       ATOM   1519   CB   LEU   92   −11.955   17.931   10.520   1.00   0.00   −0.106   12.77   4.00       ATOM   1520   HB1   LEU   92   −11.105   17.879   11.200   1.00   0.00   0.053   0.00   0.00       ATOM   1521   HB2   LEU   92   −11.565   17.943   9.502   1.00   0.00   0.053   0.00   0.00       ATOM   1522   CG   LEU   92   −12.783   16.627   10.695   1.00   0.00   −0.053   9.40   4.00       ATOM   1523   HG   LEU   92   −13.816   16.764   10.377   1.00   0.00   0.053   0.00   0.00       ATOM   1524   CD1   LEU   92   −12.201   15.479   9.870   1.00   0.00   −0.159   16.15   4.00       ATOM   1525   HD1   LEU   92   −12.804   14.583   10.016   1.00   0.00   0.053   0.00   0.00       ATOM   1526   HD1   LEU   92   −12.205   15.750   8.814   1.00   0.00   0.053   0.00   0.00       ATOM   1527   HD1   LEU   92   −11.177   15.283   10.190   1.00   0.00   0.053   0.00   0.00       ATOM   1528   CD2   LEU   92   −12.866   16.169   12.166   1.00   0.00   −0.159   16.15   4.00       ATOM   1529   HD2   LEU   92   −13.455   15.254   12.229   1.00   0.00   0.053   0.00   0.00       ATOM   1530   HD2   LEU   92   −11.861   15.980   12.545   1.00   0.00   0.053   0.00   0.00       ATOM   1531   HD2   LEU   92   −13.339   16.948   12.763   1.00   0.00   0.053   0.00   0.00       ATOM   1532   N   LEU   93   −13.017   19.556   13.191   1.00   0.00   −0.650   9.00   −17.40       ATOM   1533   HN   LEU   93   −12.165   20.133   13.142   1.00   0.00   0.440   0.00   0.00       ATOM   1534   CA   LEU   93   −13.673   19.316   14.444   1.00   0.00   0.158   9.40   4.00       ATOM   1535   HA   LEU   93   −13.691   18.238   14.606   1.00   0.00   0.053   0.00   0.00       ATOM   1536   C   LEU   93   −15.047   19.868   14.345   1.00   0.00   0.396   9.82   4.00       ATOM   1537   O   LEU   93   −16.023   19.224   14.733   1.00   0.00   −0.396   8.17   −17.40       ATOM   1538   CB   LEU   93   −12.962   20.049   15.595   1.00   0.00   −0.106   12.77   4.00       ATOM   1539   HB1   LEU   93   −13.013   21.116   15.379   1.00   0.00   0.053   0.00   0.00       ATOM   1540   HB2   LEU   93   −11.931   19.693   15.617   1.00   0.00   0.053   0.00   0.00       ATOM   1541   CG   LEU   93   −13.510   19.873   17.030   1.00   0.00   −0.053   9.40   4.00       ATOM   1542   HG   LEU   93   −13.616   18.814   17.265   1.00   0.00   0.053   0.00   0.00       ATOM   1543   CD1   LEU   93   −12.548   20.511   18.049   1.00   0.00   −0.159   16.15   4.00       ATOM   1544   HD1   LEU   93   −12.945   20.380   19.055   1.00   0.00   0.053   0.00   0.00       ATOM   1545   HD1   LEU   93   −11.572   20.030   17.978   1.00   0.00   0.053   0.00   0.00       ATOM   1546   HD1   LEU   93   −12.444   21.574   17.835   1.00   0.00   0.053   0.00   0.00       ATOM   1547   CD2   LEU   93   −14.924   20.449   17.207   1.00   0.00   −0.159   16.15   4.00       ATOM   1548   HD2   LEU   93   −15.253   20.295   18.234   1.00   0.00   0.053   0.00   0.00       ATOM   1549   HD2   LEU   93   −14.912   21.516   16.985   1.00   0.00   0.053   0.00   0.00       ATOM   1550   HD2   LEU   93   −15.610   19.944   16.526   1.00   0.00   0.053   0.00   0.00       ATOM   1551   N   ARG   94   −15.136   21.098   13.826   1.00   0.00   −0.650   9.00   −17.40       ATOM   1552   HN   ARG   94   −14.276   21.575   13.517   1.00   0.00   0.440   0.00   0.00       ATOM   1553   CA   ARG   94   −16.388   21.766   13.688   1.00   0.00   0.158   9.40   4.00       ATOM   1554   HA   ARG   94   −16.858   21.773   14.671   1.00   0.00   0.053   0.00   0.00       ATOM   1555   C   ARG   94   −17.191   20.995   12.700   1.00   0.00   0.396   9.82   4.00       ATOM   1556   O   ARG   94   −18.409   20.883   12.821   1.00   0.00   −0.396   8.17   −17.40       ATOM   1557   CB   ARG   94   −16.204   23.205   13.181   1.00   0.00   −0.106   12.77   4.00       ATOM   1558   HB1   ARG   94   −17.163   23.706   13.053   1.00   0.00   0.053   0.00   0.00       ATOM   1559   HB2   ARG   94   −15.692   23.224   12.218   1.00   0.00   0.053   0.00   0.00       ATOM   1560   CG   ARG   94   −15.375   24.039   14.160   1.00   0.00   −0.106   12.77   4.00       ATOM   1561   HG1   ARG   94   −14.677   24.647   13.584   1.00   0.00   0.053   0.00   0.00       ATOM   1562   HG2   ARG   94   −14.837   23.357   14.819   1.00   0.00   0.053   0.00   0.00       ATOM   1563   CD   ARG   94   −16.193   24.984   15.041   1.00   0.00   0.374   12.77   4.00       ATOM   1564   HD1   ARG   94   −15.691   25.052   16.006   1.00   0.00   0.053   0.00   0.00       ATOM   1565   HD2   ARG   94   −17.191   24.558   15.144   1.00   0.00   0.053   0.00   0.00       ATOM   1566   NE   ARG   94   −16.239   26.307   14.362   1.00   0.00   −0.819   9.00   −24.67       ATOM   1567   HE   ARG   94   −16.878   26.467   13.570   1.00   0.00   0.407   0.00   0.00       ATOM   1568   CZ   ARG   94   −15.420   27.303   14.805   1.00   0.00   0.796   6.95   4.00       ATOM   1569   NH1   ARG   94   −14.626   27.078   15.893   1.00   0.00   −0.746   9.00   −24.67       ATOM   1570   HH1   ARG   94   −14.002   27.821   16.238   1.00   0.00   0.407   0.00   0.00       ATOM   1571   HH1   ARG   94   −14.650   26.164   16.368   1.00   0.00   0.407   0.00   0.00       ATOM   1572   NH2   ARG   94   −15.421   28.523   14.191   1.00   0.00   −0.746   9.00   −24.67       ATOM   1573   HH2   ARG   94   −14.799   29.271   14.530   1.00   0.00   0.407   0.00   0.00       ATOM   1574   HH2   ARG   94   −16.042   28.695   13.388   1.00   0.00   0.407   0.00   0.00       ATOM   1575   N   ALA   95   −16.528   20.440   11.680   1.00   0.00   −0.650   9.00   −17.40       ATOM   1576   HN   ALA   95   −15.506   20.544   11.602   1.00   0.00   0.440   0.00   0.00       ATOM   1577   CA   ALA   95   −17.255   19.703   10.703   1.00   0.00   0.158   9.40   4.00       ATOM   1578   HA   ALA   95   −18.019   20.339   10.257   1.00   0.00   0.053   0.00   0.00       ATOM   1579   C   ALA   95   −17.908   18.526   11.346   1.00   0.00   0.396   9.82   4.00       ATOM   1580   O   ALA   95   −19.133   18.402   11.333   1.00   0.00   −0.396   8.17   −17.40       ATOM   1581   CB   ALA   95   −16.337   19.153   9.608   1.00   0.00   −0.159   16.15   4.00       ATOM   1582   HB1   ALA   95   −16.929   18.596   8.881   1.00   0.00   0.053   0.00   0.00       ATOM   1583   HB2   ALA   95   −15.832   19.979   9.107   1.00   0.00   0.053   0.00   0.00       ATOM   1584   HB3   ALA   95   −15.594   18.490   10.054   1.00   0.00   0.053   0.00   0.00       ATOM   1585   N   ILE   96   −17.109   17.637   11.965   1.00   0.00   −0.650   9.00   −17.40       ATOM   1586   HN   ILE   96   −16.094   17.794   12.047   1.00   0.00   0.440   0.00   0.00       ATOM   1587   CA   ILE   96   −17.725   16.468   12.502   1.00   0.00   0.158   9.40   4.00       ATOM   1588   HA   ILE   96   −18.342   15.982   11.746   1.00   0.00   0.053   0.00   0.00       ATOM   1589   C   ILE   96   −18.585   16.821   13.658   1.00   0.00   0.396   9.82   4.00       ATOM   1590   O   ILE   96   −19.729   16.375   13.729   1.00   0.00   −0.396   8.17   −17.40       ATOM   1591   CB   ILE   96   −16.770   15.390   12.900   1.00   0.00   −0.053   9.40   4.00       ATOM   1592   HB   ILE   96   −15.944   15.850   13.443   1.00   0.00   0.053   0.00   0.00       ATOM   1593   CG1   ILE   96   −16.195   14.755   11.624   1.00   0.00   −0.106   12.77   4.00       ATOM   1594   HG1   ILE   96   −15.698   15.536   11.048   1.00   0.00   0.053   0.00   0.00       ATOM   1595   HG1   ILE   96   −17.019   14.323   11.056   1.00   0.00   0.053   0.00   0.00       ATOM   1596   CG2   ILE   96   −17.520   14.391   13.795   1.00   0.00   −0.159   16.15   4.00       ATOM   1597   HG2   ILE   96   −16.841   13.593   14.098   1.00   0.00   0.053   0.00   0.00       ATOM   1598   HG2   ILE   96   −17.894   14.905   14.680   1.00   0.00   0.053   0.00   0.00       ATOM   1599   HG2   ILE   96   −18.357   13.964   13.242   1.00   0.00   0.053   0.00   0.00       ATOM   1600   CD1   ILE   96   −15.178   13.649   11.869   1.00   0.00   −0.159   16.15   4.00       ATOM   1601   HD1   ILE   96   −14.826   13.259   10.913   1.00   0.00   0.053   0.00   0.00       ATOM   1602   HD1   ILE   96   −14.333   14.048   12.430   1.00   0.00   0.053   0.00   0.00       ATOM   1603   HD1   ILE   96   −15.644   12.845   12.438   1.00   0.00   0.053   0.00   0.00       ATOM   1604   N   TYR   97   −18.101   17.641   14.611   1.00   0.00   −0.650   9.00   −17.40       ATOM   1605   HN   TYR   97   −17.170   18.083   14.614   1.00   0.00   0.440   0.00   0.00       ATOM   1606   CA   TYR   97   −19.100   17.787   15.609   1.00   0.00   0.158   9.40   4.00       ATOM   1607   HA   TYR   97   −20.023   17.342   15.237   1.00   0.00   0.053   0.00   0.00       ATOM   1608   C   TYR   97   −19.393   19.195   15.976   1.00   0.00   0.396   9.82   4.00       ATOM   1609   O   TYR   97   −19.384   19.554   17.155   1.00   0.00   −0.396   8.17   −17.40       ATOM   1610   CB   TYR   97   −18.921   16.914   16.868   1.00   0.00   −0.106   12.77   4.00       ATOM   1611   HB1   TYR   97   −18.666   15.876   16.649   1.00   0.00   0.053   0.00   0.00       ATOM   1612   HB2   TYR   97   −19.812   16.858   17.493   1.00   0.00   0.053   0.00   0.00       ATOM   1613   CG   TYR   97   −17.847   17.388   17.775   1.00   0.00   0.000   7.26   0.60       ATOM   1614   CD1   TYR   97   −16.514   17.320   17.452   1.00   0.00   −0.127   10.80   0.60       ATOM   1615   HD1   TYR   97   −16.205   16.913   16.488   1.00   0.00   0.127   0.00   0.00       ATOM   1616   CD2   TYR   97   −18.217   17.877   19.003   1.00   0.00   −0.127   10.80   0.60       ATOM   1617   HD2   TYR   97   −19.273   17.913   19.267   1.00   0.00   0.127   0.00   0.00       ATOM   1618   CE1   TYR   97   −15.569   17.765   18.345   1.00   0.00   −0.127   10.80   0.60       ATOM   1619   HE1   TYR   97   −14.512   17.724   18.081   1.00   0.00   0.127   0.00   0.00       ATOM   1620   CE2   TYR   97   −17.282   18.321   19.903   1.00   0.00   −0.127   10.80   0.60       ATOM   1621   HE2   TYR   97   −17.591   18.715   20.870   1.00   0.00   0.127   0.00   0.00       ATOM   1622   CZ   TYR   97   −15.951   18.262   19.570   1.00   0.00   0.026   7.26   0.60       ATOM   1623   OH   TYR   97   −14.976   18.717   20.483   1.00   0.00   −0.451   10.94   −17.40       ATOM   1624   HH   TYR   97   −14.425   19.472   20.050   1.00   0.00   0.424   0.00   0.00       ATOM   1625   N   MET   98   −19.659   20.055   14.974   1.00   0.00   −0.650   9.00   −17.40       ATOM   1626   HN   MET   98   −19.406   19.908   13.986   1.00   0.00   0.440   0.00   0.00       ATOM   1627   CA   MET   98   −20.337   21.192   15.480   1.00   0.00   0.158   9.40   4.00       ATOM   1628   HA   MET   98   −19.879   21.619   16.372   1.00   0.00   0.053   0.00   0.00       ATOM   1629   C   MET   98   −21.570   20.420   15.683   1.00   0.00   0.396   9.82   4.00       ATOM   1630   O   MET   98   −22.221   20.066   14.701   1.00   0.00   −0.396   8.17   −17.40       ATOM   1631   CB   MET   98   −20.624   22.327   14.481   1.00   0.00   −0.106   12.77   4.00       ATOM   1632   HB1   MET   98   −21.295   22.015   13.680   1.00   0.00   0.053   0.00   0.00       ATOM   1633   HB2   MET   98   −19.718   22.693   13.998   1.00   0.00   0.053   0.00   0.00       ATOM   1634   CG   MET   98   −21.281   23.542   15.150   1.00   0.00   −0.041   12.77   4.00       ATOM   1635   HG1   MET   98   −20.623   23.884   15.948   1.00   0.00   0.053   0.00   0.00       ATOM   1636   HG2   MET   98   −22.245   23.227   15.549   1.00   0.00   0.053   0.00   0.00       ATOM   1637   SD   MET   98   −21.587   24.962   14.054   1.00   0.00   −0.130   16.39   −6.40       ATOM   1638   CE   MET   98   −19.832   25.393   13.879   1.00   0.00   −0.094   16.15   4.00       ATOM   1639   HE1   MET   98   −19.734   26.264   13.231   1.00   0.00   0.053   0.00   0.00       ATOM   1640   HE2   MET   98   −19.413   25.621   14.859   1.00   0.00   0.053   0.00   0.00       ATOM   1641   HE3   MET   98   −19.292   24.552   13.441   1.00   0.00   0.053   0.00   0.00       ATOM   1642   N   PRO   99   −21.869   20.163   16.924   1.00   0.00   −0.422   9.00   −17.40       ATOM   1643   CA   PRO   99   −22.771   19.112   17.318   1.00   0.00   0.158   9.40   4.00       ATOM   1644   HA   PRO   99   −22.323   18.118   17.286   1.00   0.00   0.053   0.00   0.00       ATOM   1645   CD   PRO   99   −21.854   21.240   17.900   1.00   0.00   0.105   12.77   4.00       ATOM   1646   HD1   PRO   99   −22.029   22.150   17.327   1.00   0.00   0.053   0.00   0.00       ATOM   1647   HD2   PRO   99   −20.864   21.202   18.356   1.00   0.00   0.053   0.00   0.00       ATOM   1648   C   PRO   99   −23.980   19.017   16.465   1.00   0.00   0.396   9.82   4.00       ATOM   1649   O   PRO   99   −24.463   17.900   16.286   1.00   0.00   −0.396   8.17   −17.40       ATOM   1650   CD   PRO   99   −23.152   19.390   18.768   1.00   0.00   −0.106   12.77   4.00       ATOM   1651   HB1   PRO   99   −22.494   18.857   19.455   1.00   0.00   0.053   0.00   0.00       ATOM   1652   HB2   PRO   99   −24.174   19.073   18.972   1.00   0.00   0.053   0.00   0.00       ATOM   1653   CG   PRO   99   −22.990   20.913   18.885   1.00   0.00   −0.106   12.77   4.00       ATOM   1654   HG1   PRO   99   −22.731   21.199   19.904   1.00   0.00   0.053   0.00   0.00       ATOM   1655   HG2   PRO   99   −23.914   21.424   18.615   1.00   0.00   0.053   0.00   0.00       ATOM   1656   N   GLN   100   −24.520   20.135   15.947   1.00   0.00   −0.650   9.00   −17.40       ATOM   1657   HN   GLN   100   −24.187   21.084   16.168   1.00   0.00   0.440   0.00   0.00       ATOM   1658   CA   GLN   100   −25.605   19.864   15.056   1.00   0.00   0.158   9.40   4.00       ATOM   1659   HA   GLN   100   −26.143   19.023   15.492   1.00   0.00   0.053   0.00   0.00       ATOM   1660   C   GLN   100   −24.977   19.533   13.741   1.00   0.00   0.396   9.82   4.00       ATOM   1661   O   GLN   100   −24.377   20.385   13.094   1.00   0.00   −0.396   8.17   −17.40       ATOM   1662   CB   GLN   100   −26.671   20.978   14.860   1.00   0.00   −0.106   12.77   4.00       ATOM   1663   HB1   GLN   100   −27.029   21.273   15.846   1.00   0.00   0.053   0.00   0.00       ATOM   1664   HB2   GLN   100   −27.479   20.563   14.257   1.00   0.00   0.053   0.00   0.00       ATOM   1665   CG   GLN   100   −26.198   22.249   14.158   1.00   0.00   −0.106   12.77   4.00       ATOM   1666   HG1   GLN   100   −25.587   21.956   13.304   1.00   0.00   0.053   0.00   0.00       ATOM   1667   HG2   GLN   100   −25.614   22.831   14.870   1.00   0.00   0.053   0.00   0.00       ATOM   1668   CD   GLN   100   −27.427   23.023   13.704   1.00   0.00   0.396   9.82   4.00       ATOM   1669   OE1   GLN   100   −27.352   24.224   13.453   1.00   0.00   −0.396   8.17   −17.40       ATOM   1670   NE2   GLN   100   −28.583   22.314   13.579   1.00   0.00   −0.879   13.25   −17.40       ATOM   1671   HE2   GLN   100   −28.596   21.308   13.801   1.00   0.00   0.440   0.00   0.00       ATOM   1672   HE2   GLN   100   −29.443   22.783   13.262   1.00   0.00   0.440   0.00   0.00       ATOM   1673   N   ASN   101   −25.087   18.255   13.337   1.00   0.00   −0.650   9.00   −17.40       ATOM   1674   HN   ASN   101   −25.644   17.627   13.933   1.00   0.00   0.440   0.00   0.00       ATOM   1675   CA   ASN   101   −24.504   17.675   12.155   1.00   0.00   0.158   9.40   4.00       ATOM   1676   HA   ASN   101   −25.087   17.919   11.267   1.00   0.00   0.053   0.00   0.00       ATOM   1677   C   ASN   101   −24.531   16.227   12.454   1.00   0.00   0.396   9.82   4.00       ATOM   1678   O   ASN   101   −25.536   15.562   12.216   1.00   0.00   −0.396   8.17   −17.40       ATOM   1679   CB   ASN   101   −23.016   18.027   11.940   1.00   0.00   −0.106   12.77   4.00       ATOM   1680   HB1   ASN   101   −22.478   17.767   12.852   1.00   0.00   0.053   0.00   0.00       ATOM   1681   HB2   ASN   101   −22.954   19.096   11.737   1.00   0.00   0.053   0.00   0.00       ATOM   1682   CG   ASN   101   −22.520   17.223   10.771   1.00   0.00   0.396   9.82   4.00       ATOM   1683   OD1   ASN   101   −23.202   17.163   9.758   1.00   0.00   −0.396   8.17   −17.40       ATOM   1684   ND2   ASN   101   −21.325   16.573   10.903   1.00   0.00   −0.879   13.25   −17.40       ATOM   1685   HD2   ASN   101   −20.787   16.655   11.777   1.00   0.00   0.440   0.00   0.00       ATOM   1686   HD2   ASN   101   −20.961   16.000   10.127   1.00   0.00   0.440   0.00   0.00       ATOM   1687   N   PHE   102   −23.406   15.736   13.016   1.00   0.00   −0.650   9.00   −17.40       ATOM   1688   HN   PHE   102   −22.614   16.380   13.150   1.00   0.00   0.440   0.00   0.00       ATOM   1689   CA   PHE   102   −23.242   14.380   13.437   1.00   0.00   0.158   9.40   4.00       ATOM   1690   HA   PHE   102   −24.136   13.797   13.217   1.00   0.00   0.053   0.00   0.00       ATOM   1691   C   PHE   102   −22.988   14.310   14.913   1.00   0.00   0.396   9.82   4.00       ATOM   1692   O   PHE   102   −23.162   15.289   15.635   1.00   0.00   −0.396   8.17   −17.40       ATOM   1693   CB   PHE   102   −22.192   13.582   12.654   1.00   0.00   −0.106   12.77   4.00       ATOM   1694   HB1   PHE   102   −21.692   12.858   13.298   1.00   0.00   0.053   0.00   0.00       ATOM   1695   HB2   PHE   102   −21.431   14.242   12.237   1.00   0.00   0.053   0.00   0.00       ATOM   1696   CG   PHE   102   −22.985   12.911   11.584   1.00   0.00   0.000   7.26   0.60       ATOM   1697   CD1   PHE   102   −23.496   13.618   10.521   1.00   0.00   −0.127   10.80   0.60       ATOM   1698   HD1   PHE   102   −23.307   14.688   10.439   1.00   0.00   0.127   0.00   0.00       ATOM   1699   CD2   PHE   102   −23.266   11.565   11.686   1.00   0.00   −0.127   10.80   0.60       ATOM   1700   HD2   PHE   102   −22.893   11.000   12.541   1.00   0.00   0.127   0.00   0.00       ATOM   1701   CE1   PHE   102   −24.244   12.978   9.561   1.00   0.00   −0.127   10.80   0.60       ATOM   1702   HE1   PHE   102   −24.637   13.544   8.716   1.00   0.00   0.127   0.00   0.00       ATOM   1703   CE2   PHE   102   −24.010   10.925   10.722   1.00   0.00   −0.127   10.80   0.60       ATOM   1704   HE2   PHE   102   −24.209   9.856   10.805   1.00   0.00   0.127   0.00   0.00       ATOM   1705   CZ   PHE   102   −24.500   11.635   9.656   1.00   0.00   −0.127   10.80   0.60       ATOM   1706   HZ   PHE   102   −25.089   11.133   8.888   1.00   0.00   0.127   0.00   0.00       ATOM   1707   N   TYR   103   −22.546   13.120   15.381   1.00   0.00   −0.650   9.00   −17.40       ATOM   1708   HN   TYR   103   −22.218   12.425   14.694   1.00   0.00   0.440   0.00   0.00       ATOM   1709   CA   TYR   103   −22.503   12.759   16.778   1.00   0.00   0.158   9.40   4.00       ATOM   1710   HA   TYR   103   −23.379   13.198   17.253   1.00   0.00   0.053   0.00   0.00       ATOM   1711   C   TYR   103   −21.239   13.314   17.341   1.00   0.00   0.396   9.82   4.00       ATOM   1712   O   TYR   103   −20.501   14.025   16.663   1.00   0.00   −0.396   8.17   −17.40       ATOM   1713   CB   TYR   103   −22.207   11.275   17.012   1.00   0.00   −0.106   12.77   4.00       ATOM   1714   HB1   TYR   103   −22.977   10.867   17.666   1.00   0.00   0.053   0.00   0.00       ATOM   1715   HB2   TYR   103   −21.226   11.187   17.479   1.00   0.00   0.053   0.00   0.00       ATOM   1716   CG   TYR   103   −22.220   10.578   15.699   1.00   0.00   0.000   7.26   0.60       ATOM   1717   CD1   TYR   103   −21.039   10.654   14.996   1.00   0.00   −0.127   10.80   0.60       ATOM   1718   HD1   TYR   103   −20.200   11.198   15.428   1.00   0.00   0.127   0.00   0.00       ATOM   1719   CD2   TYR   103   −23.269   9.861   15.167   1.00   0.00   −0.127   10.80   0.60       ATOM   1720   HD2   TYR   103   −24.205   9.764   15.716   1.00   0.00   0.127   0.00   0.00       ATOM   1721   CE1   TYR   103   −20.887   10.066   13.770   1.00   0.00   −0.127   10.80   0.60       ATOM   1722   HE1   TYR   103   −19.946   10.156   13.227   1.00   0.00   0.127   0.00   0.00       ATOM   1723   CE2   TYR   103   −23.121   9.266   13.929   1.00   0.00   −0.127   10.80   0.60       ATOM   1724   HE2   TYR   103   −23.953   8.712   13.495   1.00   0.00   0.127   0.00   0.00       ATOM   1725   CZ   TYR   103   −21.932   9.363   13.234   1.00   0.00   0.026   7.26   0.60       ATOM   1726   OH   TYR   103   −21.779   8.754   11.968   1.00   0.00   −0.451   10.94   −17.40       ATOM   1727   HH   TYR   103   −22.160   9.374   11.239   1.00   0.00   0.424   0.00   0.00       ATOM   1728   N   CYS   104S   −20.960   13.030   18.637   1.00   0.00   −0.65   9.00   −17.40       ATOM   1729   HN   CYS   104S   −21.648   12.656   19.306   1.00   0.00   0.44   0.00   0.00       ATOM   1730   CA   CYS   104S   −19.600   13.310   18.963   1.00   0.00   0.15   9.40   4.00       ATOM   1731   HA   CYS   104S   −18.984   12.952   18.137   1.00   0.00   0.05   0.00   0.00       ATOM   1732   C   CYS   104S   −19.048   12.690   20.204   1.00   0.00   0.39   9.82   4.00       ATOM   1733   O   CYS   104S   −19.521   12.835   21.331   1.00   0.00   −0.39   8.17   −17.40       ATOM   1734   CB   CYS   104S   −19.118   14.756   18.939   1.00   0.00   −0.04   12.77   4.00       ATOM   1735   HB1   CYS   104S   −19.572   15.230   19.809   1.00   0.00   0.05   0.00   0.00       ATOM   1736   HB2   CYS   104S   −19.473   15.167   17.994   1.00   0.00   0.05   0.00   0.00       ATOM   1737   SG   CYS   104S   −17.299   14.667   19.041   1.00   0.00   −0.25   19.93   −6.40       ATOM   1738   HG   CYS   104S   −16.914   14.817   20.315   1.00   0.00   0.19   0.00   0.00       ATOM   1739   N   VAL   105   −17.992   11.928   19.907   1.00   0.00   −0.650   9.00   −17.40       ATOM   1740   HN   VAL   105   −17.911   11.723   18.900   1.00   0.00   0.440   0.00   0.00       ATOM   1741   CA   VAL   105   −16.958   11.340   20.679   1.00   0.00   0.158   9.40   4.00       ATOM   1742   HA   VAL   105   −16.647   11.954   21.524   1.00   0.00   0.053   0.00   0.00       ATOM   1743   C   VAL   105   −15.992   11.281   19.541   1.00   0.00   0.396   9.82   4.00       ATOM   1744   O   VAL   105   −16.389   10.948   18.425   1.00   0.00   −0.396   8.17   −17.40       ATOM   1745   CB   VAL   105   −17.249   9.958   21.211   1.00   0.00   −0.053   9.40   4.00       ATOM   1746   HB   VAL   105   −18.193   9.964   21.754   1.00   0.00   0.053   0.00   0.00       ATOM   1747   CG1   VAL   105   −17.344   8.963   20.046   1.00   0.00   −0.159   16.15   4.00       ATOM   1748   HG1   VAL   105   −17.554   7.966   20.434   1.00   0.00   0.053   0.00   0.00       ATOM   1749   HG1   VAL   105   −18.145   9.266   19.372   1.00   0.00   0.053   0.00   0.00       ATOM   1750   HG1   VAL   105   −16.399   8.948   19.502   1.00   0.00   0.053   0.00   0.00       ATOM   1751   CG2   VAL   105   −16.146   9.605   22.224   1.00   0.00   −0.159   16.15   4.00       ATOM   1752   HG2   VAL   105   −16.328   8.609   22.627   1.00   0.00   0.053   0.00   0.00       ATOM   1753   HG2   VAL   105   −15.176   9.623   21.726   1.00   0.00   0.053   0.00   0.00       ATOM   1754   HG2   VAL   105   −16.151   10.332   23.035   1.00   0.00   0.053   0.00   0.00       ATOM   1755   N   HIS   106S   −14.723   11.667   19.721   1.00   0.00   −0.650   9.00   −17.40       ATOM   1756   HN   HIS   106S   −14.309   11.878   20.640   1.00   0.00   0.440   0.00   0.00       ATOM   1757   CA   HIS   106S   −14.009   11.751   18.485   1.00   0.00   0.158   9.40   4.00       ATOM   1758   HA   HIS   106S   −14.361   10.960   17.822   1.00   0.00   0.053   0.00   0.00       ATOM   1759   C   HIS   106S   −12.557   11.582   18.759   1.00   0.00   0.396   9.82   4.00       ATOM   1760   O   HIS   106S   −12.015   12.193   19.677   1.00   0.00   −0.396   8.17   −17.40       ATOM   1761   CB   HIS   106S   −14.260   13.143   17.895   1.00   0.00   −0.106   12.77   4.00       ATOM   1762   HB1   HIS   106S   −13.689   13.859   18.486   1.00   0.00   0.053   0.00   0.00       ATOM   1763   HB2   HIS   106S   −15.330   13.340   17.959   1.00   0.00   0.053   0.00   0.00       ATOM   1764   CG   HIS   106S   −13.872   13.354   16.479   1.00   0.00   −0.050   7.26   0.60       ATOM   1765   ND1   HIS   106S   −12.959   14.299   16.079   1.00   0.00   0.207   9.25   −17.40       ATOM   1766   HD1   HIS   106S   −12.420   14.932   16.687   1.00   0.00   0.393   0.00   0.00       ATOM   1767   CD2   HIS   106S   −14.324   12.757   15.345   1.00   0.00   −0.177   10.80   0.60       ATOM   1768   HD2   HIS   106S   −15.062   11.955   15.313   1.00   0.00   0.127   0.00   0.00       ATOM   1769   CE1   HIS   106S   −12.906   14.235   14.729   1.00   0.00   −0.227   10.80   0.60       ATOM   1770   HE1   HIS   106S   −12.269   14.872   14.115   1.00   0.00   0.127   0.00   0.00       ATOM   1771   NE2   HIS   106S   −13.713   13.312   14.239   1.00   0.00   0.207   9.25   −17.40       ATOM   1772   HE2   HIS   106S   −13.855   13.061   13.250   1.00   0.00   0.393   0.00   0.00       ATOM   1773   N   VAL   107   −11.880   10.731   17.964   1.00   0.00   −0.650   9.00   −17.40       ATOM   1774   HN   VAL   107   −12.354   10.197   17.221   1.00   0.00   0.440   0.00   0.00       ATOM   1775   CA   VAL   107   −10.476   10.599   18.194   1.00   0.00   0.158   9.40   4.00       ATOM   1776   HA   VAL   107   −10.246   11.079   19.145   1.00   0.00   0.053   0.00   0.00       ATOM   1777   C   VAL   107   −9.764   11.270   17.070   1.00   0.00   0.396   9.82   4.00       ATOM   1778   O   VAL   107   −9.843   10.855   15.915   1.00   0.00   −0.396   8.17   −17.40       ATOM   1779   CB   VAL   107   −9.996   9.181   18.312   1.00   0.00   −0.053   9.40   4.00       ATOM   1780   HB   VAL   107   −8.908   9.204   18.382   1.00   0.00   0.053   0.00   0.00       ATOM   1781   CG1   VAL   107   −10.622   8.581   19.579   1.00   0.00   −0.159   16.15   4.00       ATOM   1782   HG1   VAL   107   −10.292   7.548   19.693   1.00   0.00   0.053   0.00   0.00       ATOM   1783   HG1   VAL   107   −10.310   9.160   20.448   1.00   0.00   0.053   0.00   0.00       ATOM   1784   HG1   VAL   107   −11.708   8.607   19.495   1.00   0.00   0.053   0.00   0.00       ATOM   1785   CG2   VAL   107   −10.352   8.402   17.039   1.00   0.00   −0.159   16.15   4.00       ATOM   1786   HG2   VAL   107   −10.001   17.374   17.131   1.00   0.00   0.053   0.00   0.00       ATOM   1787   HG2   VAL   107   −11.433   8.405   16.900   1.00   0.00   0.053   0.00   0.00       ATOM   1788   HG2   VAL   107   −9.875   8.872   16.179   1.00   0.00   0.053   0.00   0.00       ATOM   1789   N   ASP   108P   −9.045   12.353   17.414   1.00   0.00   −0.650   9.00   −17.40       ATOM   1790   HN   ASP   108P   −9.017   12.629   18.405   1.00   0.00   0.440   0.00   0.00       ATOM   1791   CA   ASP   108P   −8.317   13.138   16.466   1.00   0.00   0.158   9.40   4.00       ATOM   1792   HA   ASP   108P   −8.741   12.931   15.483   1.00   0.00   0.053   0.00   0.00       ATOM   1793   C   ASP   108P   −6.898   12.719   16.548   1.00   0.00   0.396   9.82   4.00       ATOM   1794   O   ASP   108P   −6.395   12.370   17.615   1.00   0.00   −0.396   8.17   −17.40       ATOM   1795   CB   ASP   108P   −8.363   14.646   16.769   1.00   0.00   −0.336   12.77   4.00       ATOM   1796   HB1   ASP   108P   −8.022   14.818   17.790   1.00   0.00   0.053   0.00   0.00       ATOM   1797   HB2   ASP   108P   −9.386   15.004   16.658   1.00   0.00   0.053   0.00   0.00       ATOM   1798   CG   ASP   108P   −7.455   15.382   15.796   1.00   0.00   0.297   9.82   4.00       ATOM   1799   OD1   ASP   108P   −6.210   15.308   15.971   1.00   0.00   −0.534   8.17   −18.95       ATOM   1800   OD2   ASP   108P   −8.000   16.042   14.872   1.00   0.00   −0.534   8.17   −18.95       ATOM   1801   N   THR   109   −6.207   12.700   15.400   1.00   0.00   −0.650   9.00   −17.40       ATOM   1802   HN   THR   109   −6.629   12.929   14.489   1.00   0.00   0.440   0.00   0.00       ATOM   1803   CA   THR   109   −4.844   12.337   15.546   1.00   0.00   0.158   9.40   4.00       ATOM   1804   HA   THR   109   −4.701   11.939   16.550   1.00   0.00   0.053   0.00   0.00       ATOM   1805   C   THR   109   −4.010   13.556   15.340   1.00   0.00   0.396   9.82   4.00       ATOM   1806   O   THR   109   −3.820   14.003   14.208   1.00   0.00   −0.396   8.17   −17.40       ATOM   1807   CB   THR   109   −4.390   11.274   14.594   1.00   0.00   0.060   9.40   4.00       ATOM   1808   HB   THR   109   −3.336   11.067   14.783   1.00   0.00   0.053   0.00   0.00       ATOM   1809   OG1   THR   109   −4.527   11.716   13.253   1.00   0.00   −0.537   11.04   −17.40       ATOM   1810   HG1   THR   109   −4.257   12.708   13.188   1.00   0.00   0.424   0.00   0.00       ATOM   1811   CG2   THR   109   −5.236   10.012   14.833   1.00   0.00   −0.159   16.15   4.00       ATOM   1812   HG2   THR   109   −4.918   9.226   14.147   1.00   0.00   0.053   0.00   0.00       ATOM   1813   HG2   THR   109   −5.101   9.673   15.860   1.00   0.00   0.053   0.00   0.00       ATOM   1814   HG2   THR   109   −6.287   10.241   14.660   1.00   0.00   0.053   0.00   0.00       ATOM   1815   N   LYS   110S   −3.532   14.136   16.468   1.00   0.00   −0.650   9.00   −17.40       ATOM   1816   HN   LYS   110S   −3.886   13.814   17.380   1.00   0.00   0.440   0.00   0.00       ATOM   1817   CA   LYS   110S   −2.551   15.181   16.436   1.00   0.00   0.158   9.40   4.00       ATOM   1818   HA   LYS   110S   −2.855   16.011   15.799   1.00   0.00   0.053   0.00   0.00       ATOM   1819   C   LYS   110S   −1.419   14.408   15.896   1.00   0.00   0.396   9.82   4.00       ATOM   1820   O   LYS   110S   −0.591   14.887   15.124   1.00   0.00   −0.396   8.17   −17.40       ATOM   1821   CB   LYS   110S   −2.130   15.675   17.832   1.00   0.00   −0.106   12.77   4.00       ATOM   1822   HB1   LYS   110S   −1.125   16.091   17.757   1.00   0.00   0.053   0.00   0.00       ATOM   1823   HB2   LYS   110S   −2.145   14.824   18.513   1.00   0.00   0.053   0.00   0.00       ATOM   1824   CG   LYS   110S   −3.033   16.756   18.425   1.00   0.00   −0.106   12.77   4.00       ATOM   1825   HG1   LYS   110S   −3.368   16.539   19.439   1.00   0.00   0.053   0.00   0.00       ATOM   1826   HG2   LYS   110S   −3.947   16.923   17.856   1.00   0.00   0.053   0.00   0.00       ATOM   1827   CD   LYS   110S   −2.369   18.130   18.516   1.00   0.00   −0.106   12.77   4.00       ATOM   1828   HD1   LYS   110S   −3.052   18.930   18.800   1.00   0.00   0.053   0.00   0.00       ATOM   1829   HD2   LYS   110S   −1.920   18.464   17.580   1.00   0.00   0.053   0.00   0.00       ATOM   1830   CE   LYS   110S   −1.237   18.201   19.539   1.00   0.00   0.099   12.77   4.00       ATOM   1831   HE1   LYS   110S   −0.454   17.487   19.278   1.00   0.00   0.053   0.00   0.00       ATOM   1832   HE2   LYS   110S   −1.617   17.962   20.532   1.00   0.00   0.053   0.00   0.00       ATOM   1833   NZ   LYS   110S   −0.658   19.565   19.559   1.00   0.00   −0.045   13.25   −39.20       ATOM   1834   HZ1   LYS   110S   0.104   19.604   20.250   1.00   0.00   0.280   0.00   0.00       ATOM   1835   HZ2   LYS   110S   −0.286   19.794   18.626   1.00   0.00   0.280   0.00   0.00       ATOM   1836   HZ3   LYS   110S   −1.388   20.244   19.814   1.00   0.00   0.280   0.00   0.00       ATOM   1837   N   SER   111   −1.410   13.136   16.338   1.00   0.00   −0.650   9.00   −17.40       ATOM   1838   HN   SER   111   −2.053   12.900   17.106   1.00   0.00   0.440   0.00   0.00       ATOM   1839   CA   SER   111   −0.588   12.089   15.835   1.00   0.00   0.158   9.40   4.00       ATOM   1840   HA   SER   111   0.450   12.409   15.749   1.00   0.00   0.053   0.00   0.00       ATOM   1841   C   SER   111   −1.199   11.803   14.499   1.00   0.00   0.396   9.82   4.00       ATOM   1842   O   SER   111   −1.725   10.724   14.243   1.00   0.00   −0.396   8.17   −17.40       ATOM   1843   CB   SER   111   −0.721   10.833   16.718   1.00   0.00   0.007   12.77   4.00       ATOM   1844   HB1   SER   111   −1.750   10.477   16.746   1.00   0.00   0.053   0.00   0.00       ATOM   1845   HB2   SER   111   −0.413   11.036   17.743   1.00   0.00   0.053   0.00   0.00       ATOM   1846   OG   SER   111   0.085   9.775   16.231   1.00   0.00   −0.537   11.04   17.40       ATOM   1847   HG   SER   111   −0.444   9.232   15.534   1.00   0.00   0.424   0.00   0.00       ATOM   1848   N   GLU   112   −1.113   12.810   13.613   1.00   0.00   −0.650   9.00   −17.40       ATOM   1849   HN   GLU   112   −0.551   13.623   13.903   1.00   0.00   0.440   0.00   0.00       ATOM   1850   CA   GLU   112   −1.707   12.887   12.316   1.00   0.00   0.158   9.40   4.00       ATOM   1851   HA   GLU   112   −2.787   12.770   12.397   1.00   0.00   0.053   0.00   0.00       ATOM   1852   C   GLU   112   −1.164   11.809   11.449   1.00   0.00   0.396   9.82   4.00       ATOM   1853   O   GLU   112   −0.452   10.910   11.892   1.00   0.00   −0.396   8.17   −17.40       ATOM   1854   CB   GLU   112   −1.395   14.235   11.648   1.00   0.00   −0.106   12.77   4.00       ATOM   1855   HB1   GLU   112   −2.077   15.016   11.982   1.00   0.00   0.053   0.00   0.00       ATOM   1856   HB2   GLU   112   −1.479   14.174   10.563   1.00   0.00   0.053   0.00   0.00       ATOM   1857   CG   GLU   112   0.026   14.706   11.967   1.00   0.00   −0.106   12.77   4.00       ATOM   1858   HG1   GLU   112   0.437   15.201   11.087   1.00   0.00   0.053   0.00   0.00       ATOM   1859   HG2   GLU   112   0.632   13.838   12.227   1.00   0.00   0.053   0.00   0.00       ATOM   1860   CD   GLU   112   −0.031   15.675   13.135   1.00   0.00   0.399   9.82   4.00       ATOM   1861   OE1   GLU   112   1.053   16.011   13.679   1.00   0.00   −0.396   8.17   −18.95       ATOM   1862   OE2   GLU   112   −1.162   16.100   13.493   1.00   0.00   −0.427   8.17   −18.95       ATOM   1864   N   ASP   113P   −1.547   11.885   10.165   1.00   0.00   −0.650   9.00   −17.40       ATOM   1865   HN   ASP   113P   −2.144   12.675   9.885   1.00   0.00   0.440   0.00   0.00       ATOM   1866   CA   ASP   113P   −1.177   10.937   9.162   1.00   0.00   0.158   9.40   4.00       ATOM   1867   HA   ASP   113P   −1.429   9.935   9.508   1.00   0.00   0.053   0.00   0.00       ATOM   1868   C   ASP   113P   0.291   11.034   8.918   1.00   0.00   0.396   9.82   4.00       ATOM   1869   O   ASP   113P   0.904   10.055   8.497   1.00   0.00   −0.396   8.17   −17.40       ATOM   1870   CB   ASP   113P   −1.799   11.212   7.785   1.00   0.00   −0.336   12.77   4.00       ATOM   1871   HB1   ASP   113P   −2.870   11.346   7.932   1.00   0.00   0.053   0.00   0.00       ATOM   1872   HB2   ASP   113P   −1.588   10.348   7.154   1.00   0.00   0.053   0.00   0.00       ATOM   1873   CG   ASP   113P   −1.148   12.478   7.235   1.00   0.00   0.297   9.82   4.00       ATOM   1874   OD1   ASP   113P   −1.672   13.592   7.498   1.00   0.00   −0.534   8.17   −18.95       ATOM   1875   OD2   ASP   113P   −0.106   12.341   6.540   1.00   0.00   −0.534   8.17   −18.95       ATOM   1876   N   SER   114   0.880   12.219   9.189   1.00   0.00   −0.650   9.00   −17.40       ATOM   1877   HN   SER   114   0.362   12.915   9.744   1.00   0.00   0.440   0.00   0.00       ATOM   1878   CA   SER   114   2.203   12.542   8.730   1.00   0.00   0.158   9.40   4.00       ATOM   1879   HA   SER   114   2.237   12.702   7.652   1.00   0.00   0.053   0.00   0.00       ATOM   1880   C   SER   114   3.181   11.464   9.030   1.00   0.00   0.396   9.82   4.00       ATOM   1881   O   SER   114   3.736   10.864   8.114   1.00   0.00   −0.396   8.17   −17.40       ATOM   1882   CB   SER   114   2.751   13.837   9.355   1.00   0.00   0.007   12.77   4.00       ATOM   1883   HB1   SER   114   2.793   13.739   10.439   1.00   0.00   0.053   0.00   0.00       ATOM   1884   HB2   SER   114   2.104   14.677   9.101   1.00   0.00   0.053   0.00   0.00       ATOM   1885   OG   SER   114   4.059   14.099   8.865   1.00   0.00   −0.537   11.04   −17.40       ATOM   1886   HG   SER   114   4.554   14.718   9.521   1.00   0.00   0.424   0.00   0.00       ATOM   1887   N   TYR   115   3.436   11.131   10.297   1.00   0.00   −0.650   9.00   −17.40       ATOM   1888   HN   TYR   115   3.009   11.590   11.114   1.00   0.00   0.440   0.00   0.00       ATOM   1889   CA   TYR   115   4.373   10.058   10.377   1.00   0.00   0.158   9.40   4.00       ATOM   1890   HA   TYR   115   4.230   9.485   9.460   1.00   0.00   0.053   0.00   0.00       ATOM   1891   C   TYR   115   4.004   9.313   11.597   1.00   0.00   0.396   9.82   4.00       ATOM   1892   O   TYR   115   4.868   8.898   12.363   1.00   0.00   −0.396   8.17   −17.40       ATOM   1893   CB   TYR   115   5.821   10.566   10.525   1.00   0.00   −0.106   12.77   4.00       ATOM   1894   HB1   TYR   115   5.957   10.992   11.518   1.00   0.00   0.053   0.00   0.00       ATOM   1895   HB2   TYR   115   6.017   11.329   9.772   1.00   0.00   0.053   0.00   0.00       ATOM   1896   CG   TYR   115   6.769   9.429   10.338   1.00   0.00   0.000   7.26   0.60       ATOM   1897   CD1   TYR   115   7.009   8.927   9.078   1.00   0.00   −0.127   10.80   0.60       ATOM   1898   HD1   TYR   115   6.498   9.360   8.218   1.00   0.00   0.127   0.00   0.00       ATOM   1899   CD2   TYR   115   7.436   8.880   11.408   1.00   0.00   −0.127   10.80   0.60       ATOM   1900   HD2   TYR   115   7.265   9.275   12.409   1.00   0.00   0.127   0.00   0.00       ATOM   1901   CE1   TYR   115   7.886   7.885   8.893   1.00   0.00   −0.127   10.80   0.60       ATOM   1902   HE1   TYR   115   8.063   7.492   7.891   1.00   0.00   0.127   0.00   0.00       ATOM   1903   CE2   TYR   115   8.315   7.839   11.231   1.00   0.00   −0.127   10.80   0.60       ATOM   1904   HE2   TYR   115   8.833   7.410   12.088   1.00   0.00   0.127   0.00   0.00       ATOM   1905   CZ   TYR   115   8.539   7.339   9.971   1.00   0.00   0.026   7.26   0.60       ATOM   1906   OH   TYR   115   9.442   6.270   9.787   1.00   0.00   −0.451   10.94   −17.40       ATOM   1907   HH   TYR   115   8.926   5.434   9.476   1.00   0.00   0.424   0.00   0.00       ATOM   1908   N   LEU   116   2.695   9.086   11.801   1.00   0.00   −0.650   9.00   −17.40       ATOM   1909   HN   LEU   116   1.969   9.351   11.119   1.00   0.00   0.440   0.00   0.00       ATOM   1910   CA   LEU   116   2.395   8.449   13.036   1.00   0.00   0.158   9.40   4.00       ATOM   1911   HA   LEU   116   3.325   8.115   13.496   1.00   0.00   0.053   0.00   0.00       ATOM   1912   C   LEU   116   1.512   7.287   12.775   1.00   0.00   0.396   9.82   4.00       ATOM   1913   O   LEU   116   0.478   7.398   12.118   1.00   0.00   −0.396   8.17   −17.40       ATOM   1914   CB   LEU   116   1.710   9.392   14.022   1.00   0.00   −0.106   12.77   4.00       ATOM   1915   HB1   LEU   116   1.631   8.941   15.011   1.00   0.00   0.053   0.00   0.00       ATOM   1916   HB2   LEU   116   0.701   9.643   13.693   1.00   0.00   0.053   0.00   0.00       ATOM   1917   CG   LEU   116   2.493   10.709   14.172   1.00   0.00   −0.053   9.40   4.00       ATOM   1918   HG   LEU   116   3.562   10.509   14.241   1.00   0.00   0.053   0.00   0.00       ATOM   1919   CD1   LEU   116   2.244   11.622   12.960   1.00   0.00   −0.159   16.15   4.00       ATOM   1920   HD1   LEU   116   2.804   12.548   13.081   1.00   0.00   0.053   0.00   0.00       ATOM   1921   HD1   LEU   116   2.570   11.117   12.050   1.00   0.00   0.053   0.00   0.00       ATOM   1922   HD1   LEU   116   1.180   11.848   12.887   1.00   0.00   0.053   0.00   0.00       ATOM   1923   CD2   LEU   116   2.258   11.389   15.527   1.00   0.00   −0.159   16.15   4.00       ATOM   1924   HD2   LEU   116   2.835   12.312   15.575   1.00   0.00   0.053   0.00   0.00       ATOM   1925   HD2   LEU   116   1.198   11.617   15.640   1.00   0.00   0.053   0.00   0.00       ATOM   1926   HD2   LEU   116   2.573   10.721   16.328   1.00   0.00   0.053   0.00   0.00       ATOM   1927   N   ALA   117   1.937   6.120   13.284   1.00   0.00   −0.650   9.00   −17.40       ATOM   1928   HN   ALA   117   2.838   6.082   13.781   1.00   0.00   0.440   0.00   0.00       ATOM   1929   CA   ALA   117   1.162   4.932   13.148   1.00   0.00   0.158   9.40   4.00       ATOM   1930   HA   ALA   117   0.347   5.187   12.469   1.00   0.00   0.053   0.00   0.00       ATOM   1931   C   ALA   117   0.692   4.599   14.520   1.00   0.00   0.396   9.82   4.00       ATOM   1932   O   ALA   117   1.474   4.563   15.467   1.00   0.00   −0.396   8.17   −17.40       ATOM   1933   CB   ALA   117   1.960   3.725   12.624   1.00   0.00   −0.159   16.15   4.00       ATOM   1934   HB1   ALA   117   1.302   2.859   12.547   1.00   0.00   0.053   0.00   0.00       ATOM   1935   HB2   ALA   117   2.368   3.958   11.640   1.00   0.00   0.053   0.00   0.00       ATOM   1936   HB3   ALA   117   2.775   3.501   13.312   1.00   0.00   0.053   0.00   0.00       ATOM   1937   N   ALA   118   −0.617   4.349   14.659   1.00   0.00   −0.650   9.00   −17.40       ATOM   1938   HN   ALA   118   −1.228   4.361   13.830   1.00   0.00   0.440   0.00   0.00       ATOM   1939   CA   ALA   118   −1.173   4.066   15.944   1.00   0.00   0.158   9.40   4.00       ATOM   1940   HA   ALA   118   −0.860   4.845   16.639   1.00   0.00   0.053   0.00   0.00       ATOM   1941   C   ALA   118   −0.672   2.736   16.400   1.00   0.00   0.396   9.82   4.00       ATOM   1942   O   ALA   118   −0.304   1.882   15.594   1.00   0.00   −0.396   8.17   −17.40       ATOM   1943   CB   ALA   118   −2.707   4.013   15.928   1.00   0.00   −0.159   16.15   4.00       ATOM   1944   HB1   ALA   118   −3.074   3.794   16.930   1.00   0.00   0.053   0.00   0.00       ATOM   1945   HB2   ALA   118   −3.100   4.974   15.598   1.00   0.00   0.053   0.00   0.00       ATOM   1946   HB3   ALA   118   −3.037   3.232   15.242   1.00   0.00   0.053   0.00   0.00       ATOM   1947   N   VAL   119   −0.627   2.558   17.735   1.00   0.00   −0.650   9.00   −17.40       ATOM   1948   HN   VAL   119   −0.912   3.342   18.338   1.00   0.00   0.440   0.00   0.00       ATOM   1949   CA   VAL   119   −0.206   1.342   18.364   1.00   0.00   0.158   9.40   4.00       ATOM   1950   HA   VAL   119   0.737   1.063   17.893   1.00   0.00   0.053   0.00   0.00       ATOM   1951   C   VAL   119   −1.291   0.337   18.109   1.00   0.00   0.396   9.82   4.00       ATOM   1952   O   VAL   119   −2.392   0.692   17.690   1.00   0.00   −0.396   8.17   −17.40       ATOM   1953   CB   VAL   119   −0.034   1.522   19.856   1.00   0.00   −0.053   9.40   4.00       ATOM   1954   HB   VAL   119   −0.967   1.848   20.314   1.00   0.00   0.053   0.00   0.00       ATOM   1955   CG1   VAL   119   0.391   0.197   20.518   1.00   0.00   −0.159   16.15   4.00       ATOM   1956   HG1   VAL   119   0.509   0.347   21.591   1.00   0.00   0.053   0.00   0.00       ATOM   1957   HG1   VAL   119   −0.372   −0.560   20.340   1.00   0.00   0.053   0.00   0.00       ATOM   1958   HG1   VAL   119   1.337   −0.135   20.091   1.00   0.00   0.053   0.00   0.00       ATOM   1959   CG2   VAL   119   0.967   2.668   20.078   1.00   0.00   −0.159   16.15   4.00       ATOM   1960   HG2   VAL   119   1.112   2.822   21.147   1.00   0.00   0.053   0.00   0.00       ATOM   1961   HG2   VAL   119   1.920   2.413   19.615   1.00   0.00   0.053   0.00   0.00       ATOM   1962   HG2   VAL   119   0.578   3.582   19.629   1.00   0.00   0.053   0.00   0.00       ATOM   1963   N   MET   120   −0.990   −0.954   18.353   1.00   0.00   −0.650   9.00   −17.40       ATOM   1964   HN   MET   120   −0.060   −1.181   18.734   1.00   0.00   0.440   0.00   0.00       ATOM   1965   CA   MET   120   −1.912   −2.024   18.103   1.00   0.00   0.158   9.40   4.00       ATOM   1966   HA   MET   120   −2.158   −1.997   17.041   1.00   0.00   0.053   0.00   0.00       ATOM   1967   C   MET   120   −3.115   −1.780   18.952   1.00   0.00   0.396   9.82   4.00       ATOM   1968   O   MET   120   −4.250   −1.968   18.520   1.00   0.00   −0.396   8.17   −17.40       ATOM   1969   CB   MET   120   −1.390   −3.377   18.604   1.00   0.00   −0.106   12.77   4.00       ATOM   1970   HB1   MET   120   −2.110   −4.142   18.317   1.00   0.00   0.053   0.00   0.00       ATOM   1971   HB2   MET   120   −1.293   −3.320   19.688   1.00   0.00   0.053   0.00   0.00       ATOM   1972   CG   MET   120   −0.034   −3.804   18.052   1.00   0.00   −0.041   12.77   4.00       ATOM   1973   HG1   MET   120   0.721   −3.023   18.142   1.00   0.00   0.053   0.00   0.00       ATOM   1974   HG2   MET   120   −0.074   −4.064   16.994   1.00   0.00   0.053   0.00   0.00       ATOM   1975   SD   MET   120   0.641   −5.258   18.903   1.00   0.00   −0.130   16.39   −6.40       ATOM   1976   CE   MET   120   0.460   −4.504   20.545   1.00   0.00   −0.094   16.15   4.00       ATOM   1977   HE1   MET   120   0.812   −5.200   21.306   1.00   0.00   0.053   0.00   0.00       ATOM   1978   HE2   MET   120   1.048   −3.587   20.591   1.00   0.00   0.053   0.00   0.00       ATOM   1979   HE3   MET   120   −0.589   −4.270   20.724   1.00   0.00   0.053   0.00   0.00       ATOM   1980   N   GLY   121   −2.851   −1.368   20.203   1.00   0.00   −0.650   9.00   −17.40       ATOM   1981   HN   GLY   121   −1.860   −1.185   20.418   1.00   0.00   0.440   0.00   0.00       ATOM   1982   CA   GLY   121   −3.779   −1.151   21.276   1.00   0.00   0.105   9.40   4.00       ATOM   1983   HA1   GLY   121   −3.300   −1.068   22.251   1.00   0.00   0.053   0.00   0.00       ATOM   1984   HA2   GLY   121   −4.512   −1.950   21.381   1.00   0.00   0.053   0.00   0.00       ATOM   1985   C   GLY   121   −4.584   0.107   21.122   1.00   0.00   0.396   9.82   4.00       ATOM   1986   O   GLY   121   −5.389   0.404   22.000   1.00   0.00   −0.396   8.17   −17.40       ATOM   1987   N   ILE   122   −4.368   0.920   20.070   1.00   0.00   −0.650   9.00   −17.40       ATOM   1988   HN   ILE   122   −3.757   0.623   19.295   1.00   0.00   0.440   0.00   0.00       ATOM   1989   CA   ILE   122   −5.006   2.210   20.048   1.00   0.00   0.158   9.40   4.00       ATOM   1990   HA   ILE   122   −4.674   2.858   20.859   1.00   0.00   0.053   0.00   0.00       ATOM   1991   C   ILE   122   −6.499   2.122   20.173   1.00   0.00   0.396   9.82   4.00       ATOM   1992   O   ILE   122   −7.082   2.856   20.966   1.00   0.00   −0.396   8.17   −17.40       ATOM   1993   CB   ILE   122   −4.727   3.007   18.807   1.00   0.00   −0.053   9.40   4.00       ATOM   1994   HB   ILE   122   −5.219   3.971   18.930   1.00   0.00   0.053   0.00   0.00       ATOM   1995   CG1   ILE   122   −5.384   2.391   17.558   1.00   0.00   −0.106   12.77   4.00       ATOM   1996   HG1   ILE   122   −5.015   2.928   16.684   1.00   0.00   0.053   0.00   0.00       ATOM   1997   HG1   ILE   122   −6.463   2.501   17.656   1.00   0.00   0.053   0.00   0.00       ATOM   1998   CG2   ILE   122   −3.206   3.153   18.701   1.00   0.00   −0.159   16.15   4.00       ATOM   1999   HG2   ILE   122   −2.957   3.728   17.809   1.00   0.00   0.053   0.00   0.00       ATOM   2000   HG2   ILE   122   −2.827   3.669   19.583   1.00   0.00   0.053   0.00   0.00       ATOM   2001   HG2   ILE   122   −2.749   2.165   18.635   1.00   0.00   0.053   0.00   0.00       ATOM   2002   CD1   ILE   122   −5.101   0.907   17.328   1.00   0.00   −0.159   16.15   4.00       ATOM   2003   HD1   ILE   122   −5.610   0.575   16.423   1.00   0.00   0.053   0.00   0.00       ATOM   2004   HD1   ILE   122   −4.027   0.754   17.216   1.00   0.00   0.053   0.00   0.00       ATOM   2005   HD1   ILE   122   −5.462   0.331   18.180   1.00   0.00   0.053   0.00   0.00       ATOM   2006   N   ALA   123   −7.180   1.251   19.409   1.00   0.00   −0.650   9.00   −17.40       ATOM   2007   HN   ALA   123   −6.681   0.618   18.767   1.00   0.00   0.440   0.00   0.00       ATOM   2008   CA   ALA   123   −8.617   1.214   19.500   1.00   0.00   0.158   9.40   4.00       ATOM   2009   HA   ALA   123   −9.028   2.213   19.362   1.00   0.00   0.053   0.00   0.00       ATOM   2010   C   ALA   123   −9.038   0.701   20.845   1.00   0.00   0.396   9.82   4.00       ATOM   2011   O   ALA   123   −9.979   1.210   21.459   1.00   0.00   −0.396   8.17   −17.40       ATOM   2012   CB   ALA   123   −9.262   0.319   18.426   1.00   0.00   −0.159   16.15   4.00       ATOM   2013   HB1   ALA   123   −10.345   0.330   18.545   1.00   0.00   0.053   0.00   0.00       ATOM   2014   HB2   ALA   123   −9.001   0.693   17.436   1.00   0.00   0.053   0.00   0.00       ATOM   2015   HB3   ALA   123   −8.896   −0.701   18.535   1.00   0.00   0.053   0.00   0.00       ATOM   2016   N   SER   124   −8.334   −0.327   21.346   1.00   0.00   −0.650   9.00   −17.40       ATOM   2017   HN   SER   124   −7.518   −0.690   20.832   1.00   0.00   0.440   0.00   0.00       ATOM   2018   CA   SER   124   −8.716   −0.919   22.592   1.00   0.00   0.158   9.40   4.00       ATOM   2019   HA   SER   124   −9.739   −1.280   22.487   1.00   0.00   0.053   0.00   0.00       ATOM   2020   C   SER   124   −8.622   0.133   23.641   1.00   0.00   0.396   9.82   4.00       ATOM   2021   O   SER   124   −9.501   0.246   24.496   1.00   0.00   −0.396   8.17   −17.40       ATOM   2022   CB   SER   124   −7.798   −2.078   23.015   1.00   0.00   0.007   12.77   4.00       ATOM   2023   HB1   SER   124   −8.089   −2.453   23.995   1.00   0.00   0.053   0.00   0.00       ATOM   2024   HB2   SER   124   −6.762   −1.741   23.065   1.00   0.00   0.053   0.00   0.00       ATOM   2025   OG   SER   124   −7.884   −3.142   22.079   1.00   0.00   −0.537   11.04   −17.40       ATOM   2026   HG   SER   124   −8.632   −2.942   21.400   1.00   0.00   0.424   0.00   0.00       ATOM   2027   N   CYS   125S   −7.563   0.961   23.583   1.00   0.00   −0.65   9.00   −17.40       ATOM   2028   HN   CYS   125S   −6.888   0.895   22.807   1.00   0.00   0.44   0.00   0.00       ATOM   2029   CA   CYS   125S   −7.390   1.933   24.616   1.00   0.00   0.15   9.40   4.00       ATOM   2030   HA   CYS   125S   −7.350   1.436   25.585   1.00   0.00   0.05   0.00   0.00       ATOM   2031   C   CYS   125S   −8.538   2.896   24.601   1.00   0.00   0.39   9.82   4.00       ATOM   2032   O   CYS   125S   −9.050   3.250   25.658   1.00   0.00   −0.39   8.17   −17.40       ATOM   2033   CB   CYS   125S   −6.086   2.757   24.520   1.00   0.00   −0.04   12.77   4.00       ATOM   2034   HB1   CYS   125S   −5.284   2.087   24.207   1.00   0.00   0.05   0.00   0.00       ATOM   2035   HB2   CYS   125S   −5.877   3.177   25.503   1.00   0.00   0.05   0.00   0.00       ATOM   2036   SG   CYS   125S   −6.134   4.139   23.336   1.00   0.00   −0.25   19.93   −6.40       ATOM   2037   HG   CYS   125S   −5.186   5.032   23.652   1.00   0.00   0.19   0.00   0.00       ATOM   2038   N   PHE   126   −8.983   3.350   23.411   1.00   0.00   −0.650   9.00   −17.40       ATOM   2039   HN   PHE   126   −8.559   3.000   22.539   1.00   0.00   0.440   0.00   0.00       ATOM   2040   CA   PHE   126   −10.046   4.320   23.350   1.00   0.00   0.158   9.40   4.00       ATOM   2041   HA   PHE   126   −9.814   5.196   23.954   1.00   0.00   0.053   0.00   0.00       ATOM   2042   C   PHE   126   −11.322   3.750   23.851   1.00   0.00   0.396   9.82   4.00       ATOM   2043   O   PHE   126   −12.047   4.401   24.601   1.00   0.00   −0.396   8.17   −17.40       ATOM   2044   CB   PHE   126   −10.438   4.780   21.935   1.00   0.00   −0.106   12.77   4.00       ATOM   2045   HB1   PHE   126   −11.346   5.382   21.970   1.00   0.00   0.053   0.00   0.00       ATOM   2046   HB2   PHE   126   −10.617   3.918   21.292   1.00   0.00   0.053   0.00   0.00       ATOM   2047   CG   PHE   126   −9.358   5.592   21.342   1.00   0.00   0.000   7.26   0.60       ATOM   2048   CD1   PHE   126   −9.133   6.869   21.793   1.00   0.00   −0.127   10.80   0.60       ATOM   2049   HD1   PHE   126   −9.753   7.284   22.586   1.00   0.00   0.127   0.00   0.00       ATOM   2050   CD2   PHE   126   −8.571   5.067   20.349   1.00   0.00   −0.127   10.80   0.60       ATOM   2051   HD2   PHE   126   −8.748   4.050   19.998   1.00   0.00   0.127   0.00   0.00       ATOM   2052   CE1   PHE   126   −8.127   7.621   21.244   1.00   0.00   −0.127   10.80   0.60       ATOM   2053   HE1   PHE   126   −7.947   8.636   21.598   1.00   0.00   0.127   0.00   0.00       ATOM   2054   CE2   PHE   126   −7.564   5.812   19.795   1.00   0.00   −0.127   10.80   0.60       ATOM   2055   HE2   PHE   126   −6.941   5.393   19.004   1.00   0.00   0.127   0.00   0.00       ATOM   2056   CZ   PHE   126   −7.346   7.090   20.245   1.00   0.00   −0.127   10.80   0.60       ATOM   2057   HZ   PHE   126   −6.547   7.688   19.806   1.00   0.00   0.127   0.00   0.00       ATOM   2058   N   SER   127   −11.644   2.517   23.434   1.00   0.00   −0.650   9.00   −17.40       ATOM   2059   HN   SER   127   −10.975   1.966   22.877   1.00   0.00   0.440   0.00   0.00       ATOM   2060   CA   SER   127   −12.922   1.973   23.768   1.00   0.00   0.158   9.40   4.00       ATOM   2061   HA   SER   127   −13.719   2.612   23.389   1.00   0.00   0.053   0.00   0.00       ATOM   2062   C   SER   127   −13.071   1.859   25.251   1.00   0.00   0.396   9.82   4.00       ATOM   2063   O   SER   127   −14.112   2.216   25.798   1.00   0.00   −0.396   8.17   −17.40       ATOM   2064   CB   SER   127   −13.156   0.581   23.156   1.00   0.00   0.007   12.77   4.00       ATOM   2065   HB1   SER   127   −14.050   0.130   23.586   1.00   0.00   0.053   0.00   0.00       ATOM   2066   HB2   SER   127   −12.301   −0.063   23.360   1.00   0.00   0.053   0.00   0.00       ATOM   2067   OG   SER   127   −13.326   0.692   21.750   1.00   0.00   −0.537   11.04   −17.40       ATOM   2068   HG   SER   127   −13.291   1.684   21.476   1.00   0.00   0.424   0.00   0.00       ATOM   2069   N   ASN   128   −12.034   1.366   25.951   1.00   0.00   −0.650   9.00   −17.40       ATOM   2070   HN   ASN   128   −11.140   1.158   25.482   1.00   0.00   0.440   0.00   0.00       ATOM   2071   CA   ASN   128   −12.186   1.132   27.361   1.00   0.00   0.158   9.40   4.00       ATOM   2072   HA   ASN   128   −13.097   0.575   27.578   1.00   0.00   0.053   0.00   0.00       ATOM   2073   C   ASN   128   −12.254   2.413   28.125   1.00   0.00   0.396   9.82   4.00       ATOM   2074   O   ASN   128   −13.006   2.535   29.091   1.00   0.00   −0.396   8.17   −17.40       ATOM   2075   CB   ASN   128   −11.021   0.344   27.974   1.00   0.00   −0.106   12.77   4.00       ATOM   2076   HB1   ASN   128   −11.212   0.242   29.042   1.00   0.00   0.053   0.00   0.00       ATOM   2077   HB2   ASN   128   −10.105   0.906   27.791   1.00   0.00   0.053   0.00   0.00       ATOM   2078   CG   ASN   128   −10.972   −1.005   27.301   1.00   0.00   0.396   9.82   4.00       ATOM   2079   OD1   ASN   128   −11.928   −1.780   27.317   1.00   0.00   −0.396   8.17   −17.40       ATOM   2080   ND2   ASN   128   −9.803   −1.279   26.664   1.00   0.00   −0.879   13.25   −17.40       ATOM   2081   HD2   ASN   128   −9.033   −0.594   26.682   1.00   0.00   0.440   0.00   0.00       ATOM   2082   HD2   ASN   128   −9.686   −2.171   26.163   1.00   0.00   0.440   0.00   0.00       ATOM   2083   N   VAL   129   −11.435   3.386   27.708   1.00   0.00   −0.650   9.00   −17.40       ATOM   2084   HN   VAL   129   −10.920   3.243   26.827   1.00   0.00   0.440   0.00   0.00       ATOM   2085   CA   VAL   129   −11.234   4.613   28.415   1.00   0.00   0.158   9.40   4.00       ATOM   2086   HA   VAL   129   −11.128   4.475   29.491   1.00   0.00   0.053   0.00   0.00       ATOM   2087   C   VAL   129   −12.367   5.588   28.242   1.00   0.00   0.396   9.82   4.00       ATOM   2088   O   VAL   129   −12.507   6.479   29.076   1.00   0.00   −0.396   8.17   −17.40       ATOM   2089   CB   VAL   129   −9.959   5.296   27.987   1.00   0.00   −0.053   9.40   4.00       ATOM   2090   HB   VAL   129   −10.003   5.511   26.919   1.00   0.00   0.053   0.00   0.00       ATOM   2091   CG1   VAL   129   −9.795   6.609   28.769   1.00   0.00   −0.159   16.15   4.00       ATOM   2092   HG1   VAL   129   −8.873   7.103   28.460   1.00   0.00   0.053   0.00   0.00       ATOM   2093   HG1   VAL   129   −10.643   7.262   28.565   1.00   0.00   0.053   0.00   0.00       ATOM   2094   HG1   VAL   129   −9.751   6.393   29.836   1.00   0.00   0.053   0.00   0.00       ATOM   2095   CG2   VAL   129   −8.785   4.321   28.166   1.00   0.00   −0.159   16.15   4.00       ATOM   2096   HG2   VAL   129   −7.858   4.806   27.858   1.00   0.00   0.053   0.00   0.00       ATOM   2097   HG2   VAL   129   −8.711   4.028   29.213   1.00   0.00   0.053   0.00   0.00       ATOM   2098   HG2   VAL   129   −8.950   3.435   27.552   1.00   0.00   0.053   0.00   0.00       ATOM   2099   N   PHE   130   −13.199   5.469   27.177   1.00   0.00   −0.650   9.00   −17.40       ATOM   2100   HN   PHE   130   −13.170   4.631   26.577   1.00   0.00   0.440   0.00   0.00       ATOM   2101   CA   PHE   130   −14.121   6.536   26.903   1.00   0.00   0.158   9.40   4.00       ATOM   2102   HA   PHE   130   −13.559   7.454   26.731   1.00   0.00   0.053   0.00   0.00       ATOM   2103   C   PHE   130   −15.038   6.707   28.086   1.00   0.00   0.396   9.82   4.00       ATOM   2104   O   PHE   130   −15.396   7.827   28.449   1.00   0.00   −0.396   8.17   −17.40       ATOM   2105   CB   PHE   130   −14.976   6.363   25.630   1.00   0.00   −0.106   12.77   4.00       ATOM   2106   HB1   PHE   130   −14.596   5.558   25.000   1.00   0.00   0.053   0.00   0.00       ATOM   2107   HB2   PHE   130   −14.983   7.271   25.027   1.00   0.00   0.053   0.00   0.00       ATOM   2108   CG   PHE   130   −16.386   6.039   25.962   1.00   0.00   0.000   7.26   0.60       ATOM   2109   CD1   PHE   130   −17.241   7.107   26.136   1.00   0.00   −0.127   10.80   0.60       ATOM   2110   HD1   PHE   130   −16.854   8.120   26.030   1.00   0.00   0.127   0.00   0.00       ATOM   2111   CD2   PHE   130   −16.869   4.759   26.091   1.00   0.00   −0.127   10.80   0.60       ATOM   2112   HD2   PHE   130   −16.207   3.903   25.953   1.00   0.00   0.127   0.00   0.00       ATOM   2113   CE1   PHE   130   −18.566   6.923   26.439   1.00   0.00   −0.127   10.80   0.60       ATOM   2114   HE1   PHE   130   −19.228   7.778   26.572   1.00   0.00   0.127   0.00   0.00       ATOM   2115   CE2   PHE   130   −18.201   4.569   26.396   1.00   0.00   −0.127   10.80   0.60       ATOM   2116   HE2   PHE   130   −18.591   3.556   26.499   1.00   0.00   0.127   0.00   0.00       ATOM   2117   CZ   PHE   130   −19.042   5.645   26.571   1.00   0.00   −0.127   10.80   0.60       ATOM   2118   HZ   PHE   130   −20.091   5.479   26.815   1.00   0.00   0.127   0.00   0.00       ATOM   2119   N   VAL   131   −15.435   5.608   28.753   1.00   0.00   −0.650   9.00   −17.40       ATOM   2120   HN   VAL   131   −15.111   4.672   28.469   1.00   0.00   0.440   0.00   0.00       ATOM   2121   CA   VAL   131   −16.321   5.774   29.871   1.00   0.00   0.158   9.40   4.00       ATOM   2122   HA   VAL   131   −17.213   6.313   29.555   1.00   0.00   0.053   0.00   0.00       ATOM   2123   C   VAL   131   −15.629   6.552   30.954   1.00   0.00   0.396   9.82   4.00       ATOM   2124   O   VAL   131   −16.237   7.415   31.587   1.00   0.00   −0.396   8.17   −17.40       ATOM   2125   CB   VAL   131   −16.807   4.475   30.451   1.00   0.00   −0.053   9.40   4.00       ATOM   2126   HB   VAL   131   −17.440   4.698   31.309   1.00   0.00   0.053   0.00   0.00       ATOM   2127   CG1   VAL   131   −17.607   3.730   29.367   1.00   0.00   −0.159   16.15   4.00       ATOM   2128   HG1   VAL   131   −17.969   2.783   29.768   1.00   0.00   0.053   0.00   0.00       ATOM   2129   HG1   VAL   131   −18.454   4.340   29.056   1.00   0.00   0.053   0.00   0.00       ATOM   2130   HG1   VAL   131   −16.964   3.537   28.507   1.00   0.00   0.053   0.00   0.00       ATOM   2131   CG2   VAL   131   −15.609   3.685   31.001   1.00   0.00   −0.159   16.15   4.00       ATOM   2132   HG2   VAL   131   −15.957   2.742   31.422   1.00   0.00   0.053   0.00   0.00       ATOM   2133   HG2   VAL   131   −14.904   3.483   30.193   1.00   0.00   0.053   0.00   0.00       ATOM   2134   HG2   VAL   131   −15.113   4.268   31.777   1.00   0.00   0.053   0.00   0.00       ATOM   2135   N   ALA   132   −14.332   6.278   31.190   1.00   0.00   −0.650   9.00   −17.40       ATOM   2136   HN   ALA   132   −13.858   5.577   30.602   1.00   0.00   0.440   0.00   0.00       ATOM   2137   CA   ALA   132   −13.582   6.928   32.234   1.00   0.00   0.158   9.40   4.00       ATOM   2138   HA   ALA   132   −14.082   6.784   33.191   1.00   0.00   0.053   0.00   0.00       ATOM   2139   C   ALA   132   −13.481   8.395   31.947   1.00   0.00   0.396   9.82   4.00       ATOM   2140   O   ALA   132   −13.588   9.212   32.860   1.00   0.00   −0.396   8.17   −17.40       ATOM   2141   CB   ALA   132   −12.147   6.383   32.356   1.00   0.00   −0.159   16.15   4.00       ATOM   2142   HB1   ALA   132   −11.625   6.906   33.157   1.00   0.00   0.053   0.00   0.00       ATOM   2143   HB2   ALA   132   −12.180   5.317   32.581   1.00   0.00   0.053   0.00   0.00       ATOM   2144   HB3   ALA   132   −11.617   6.538   31.416   1.00   0.00   0.053   0.00   0.00       ATOM   2145   N   SER   133   −13.271   8.773   30.670   1.00   0.00   −0.650   9.00   −17.40       ATOM   2146   HN   SER   133   −13.214   8.054   29.934   1.00   0.00   0.440   0.00   0.00       ATOM   2147   CA   SER   133   −13.125   10.156   30.315   1.00   0.00   0.158   9.40   4.00       ATOM   2148   HA   SER   133   −12.303   10.571   30.899   1.00   0.00   0.053   0.00   0.00       ATOM   2149   C   SER   133   −14.398   10.850   30.629   1.00   0.00   0.396   9.82   4.00       ATOM   2150   O   SER   133   −14.410   11.999   31.067   1.00   0.00   −0.396   8.17   −17.40       ATOM   2151   CB   SER   133   −12.833   10.360   28.819   1.00   0.00   0.007   12.77   4.00       ATOM   2152   HB1   SER   133   −11.942   9.802   28.530   1.00   0.00   0.053   0.00   0.00       ATOM   2153   HB2   SER   133   −12.668   11.416   28.609   1.00   0.00   0.053   0.00   0.00       ATOM   2154   OG   SER   133   −13.929   9.905   28.040   1.00   0.00   −0.537   11.04   −17.40       ATOM   2155   HG   SER   133   −14.505   10.709   27.754   1.00   0.00   0.424   0.00   0.00       ATOM   2156   N   ARG   134G   −15.511   10.144   30.402   1.00   0.00   −0.650   9.00   −17.40       ATOM   2157   HN   ARG   134G   −15.428   9.183   30.038   1.00   0.00   0.440   0.00   0.00       ATOM   2158   CA   ARG   134G   −16.807   10.681   30.648   1.00   0.00   0.158   9.40   4.00       ATOM   2159   HA   ARG   134G   −16.920   11.565   30.021   1.00   0.00   0.053   0.00   0.00       ATOM   2160   C   ARG   134G   −16.883   11.032   32.108   1.00   0.00   0.396   9.82   4.00       ATOM   2161   O   ARG   134G   −17.330   12.120   32.465   1.00   0.00   −0.396   8.17   −17.40       ATOM   2162   CB   ARG   134G   −17.881   9.635   30.290   1.00   0.00   −0.106   12.77   4.00       ATOM   2163   HB1   ARG   134G   −17.719   8.762   30.923   1.00   0.00   0.053   0.00   0.00       ATOM   2164   HB2   ARG   134G   −17.761   9.382   29.236   1.00   0.00   0.053   0.00   0.00       ATOM   2165   CG   ARG   134G   −19.333   10.060   30.482   1.00   0.00   −0.106   12.77   4.00       ATOM   2166   HG1   ARG   134G   −19.955   9.796   29.626   1.00   0.00   0.053   0.00   0.00       ATOM   2167   HG2   ARG   134G   −19.432   11.136   30.620   1.00   0.00   0.053   0.00   0.00       ATOM   2168   CD   ARG   134G   −19.971   9.401   31.707   1.00   0.00   0.374   12.77   4.00       ATOM   2169   HD1   ARG   134G   −19.407   9.711   32.586   1.00   0.00   0.053   0.00   0.00       ATOM   2170   HD2   ARG   134G   −19.919   8.320   31.572   1.00   0.00   0.053   0.00   0.00       ATOM   2171   NE   ARG   134G   −21.386   9.861   31.791   1.00   0.00   −0.819   9.00   −24.67       ATOM   2172   HE   ARG   134G   −21.852   10.249   30.959   1.00   0.00   0.407   0.00   0.00       ATOM   2173   CZ   ARG   134G   −22.062   9.766   32.974   1.00   0.00   0.796   6.95   4.00       ATOM   2174   NH1   ARG   134G   −21.425   9.304   34.089   1.00   0.00   −0.746   9.00   −24.67       ATOM   2175   HH1   ARG   134G   −21.935   9.232   34.981   1.00   0.00   0.407   0.00   0.00       ATOM   2176   HH1   ARG   134G   −20.434   9.026   34.038   1.00   0.00   0.407   0.00   0.00       ATOM   2177   NH2   ARG   134G   −23.377   10.126   33.045   1.00   0.00   −0.746   9.00   −24.67       ATOM   2178   HH2   ARG   134G   −23.883   10.052   33.938   1.00   0.00   0.407   0.00   0.00       ATOM   2179   HH2   ARG   134G   −23.862   10.470   32.204   1.00   0.00   0.407   0.00   0.00       ATOM   2180   N   LEU   135   −16.436   10.124   32.998   1.00   0.00   −0.650   9.00   −17.40       ATOM   2181   HN   LEU   135   −16.032   9.237   32.664   1.00   0.00   0.440   0.00   0.00       ATOM   2182   CA   LEU   135   −16.518   10.384   34.410   1.00   0.00   0.158   9.40   4.00       ATOM   2183   HA   LEU   135   −17.507   10.710   34.730   1.00   0.00   0.053   0.00   0.00       ATOM   2184   C   LEU   135   −15.572   11.458   34.871   1.00   0.00   0.396   9.82   4.00       ATOM   2185   O   LEU   135   −15.980   12.353   35.610   1.00   0.00   −0.396   8.17   −17.40       ATOM   2186   CB   LEU   135   −16.285   9.140   35.289   1.00   0.00   −0.106   12.77   4.00       ATOM   2187   HB1   LEU   135   −16.186   9.381   36.347   1.00   0.00   0.053   0.00   0.00       ATOM   2188   HB2   LEU   135   −15.378   8.596   35.022   1.00   0.00   0.053   0.00   0.00       ATOM   2189   CG   LEU   135   −17.434   8.116   35.195   1.00   0.00   −0.053   9.40   4.00       ATOM   2190   HG   LEU   135   −17.502   7.674   34.200   1.00   0.00   0.053   0.00   0.00       ATOM   2191   CD1   LEU   135   −17.250   6.959   36.189   1.00   0.00   −0.159   16.15   4.00       ATOM   2192   HD1   LEU   135   −18.080   6.259   36.091   1.00   0.00   0.053   0.00   0.00       ATOM   2193   HD1   LEU   135   −16.313   6.442   35.977   1.00   0.00   0.053   0.00   0.00       ATOM   2194   HD1   LEU   135   −17.225   7.352   37.205   1.00   0.00   0.053   0.00   0.00       ATOM   2195   CD2   LEU   135   −18.798   8.806   35.347   1.00   0.00   −0.159   16.15   4.00       ATOM   2196   HD2   LEU   135   −19.591   8.062   35.277   1.00   0.00   0.053   0.00   0.00       ATOM   2197   HD2   LEU   135   −18.849   9.301   36.316   1.00   0.00   0.053   0.00   0.00       ATOM   2198   HD2   LEU   135   −18.922   9.544   34.555   1.00   0.00   0.053   0.00   0.00       ATOM   2199   N   GLU   136   −14.290   11.428   34.446   1.00   0.00   −0.650   9.00   −17.40       ATOM   2200   HN   GLU   136   −13.983   10.727   33.755   1.00   0.00   0.440   0.00   0.00       ATOM   2201   CA   GLU   136   −13.359   12.392   34.974   1.00   0.00   0.158   9.40   4.00       ATOM   2202   HA   GLU   136   −13.738   12.812   35.905   1.00   0.00   0.053   0.00   0.00       ATOM   2203   C   GLU   136   −13.154   13.502   33.996   1.00   0.00   0.396   9.82   4.00       ATOM   2204   O   GLU   136   −12.608   13.308   32.912   1.00   0.00   −0.396   8.17   −17.40       ATOM   2205   CB   GLU   136   −11.960   11.820   35.268   1.00   0.00   −0.106   12.77   4.00       ATOM   2206   HB1   GLU   136   −11.263   12.652   35.371   1.00   0.00   0.053   0.00   0.00       ATOM   2207   HB2   GLU   136   −11.669   11.179   34.435   1.00   0.00   0.053   0.00   0.00       ATOM   2208   CG   GLU   136   −11.883   10.981   36.546   1.00   0.00   −0.106   12.77   4.00       ATOM   2209   HG1   GLU   136   −10.960   10.407   36.511   1.00   0.00   0.053   0.00   0.00       ATOM   2210   HG2   GLU   136   −12.755   10.333   36.571   1.00   0.00   0.053   0.00   0.00       ATOM   2211   CD   GLU   136   −11.883   11.947   37.728   1.00   0.00   0.399   9.82   4.00       ATOM   2212   OE1   GLU   136   −11.132   12.957   37.671   1.00   0.00   −0.396   8.17   −18.95       ATOM   2213   OE2   GLU   136   −12.639   11.686   38.702   1.00   0.00   −0.427   8.17   −18.95       ATOM   2215   N   SER   137   −13.570   14.718   34.389   1.00   0.00   −0.650   9.00   −17.40       ATOM   2216   HN   SER   137   −14.014   14.809   35.313   1.00   0.00   0.440   0.00   0.00       ATOM   2217   CA   SER   137   −13.424   15.893   33.582   1.00   0.00   0.158   9.40   4.00       ATOM   2218   HA   SER   137   −13.841   15.678   32.598   1.00   0.00   0.053   0.00   0.00       ATOM   2219   C   SER   137   −11.966   16.208   33.487   1.00   0.00   0.396   9.82   4.00       ATOM   2220   O   SER   137   −11.492   16.777   32.505   1.00   0.00   −0.396   8.17   −17.40       ATOM   2221   CB   SER   137   −14.125   17.120   34.188   1.00   0.00   0.007   12.77   4.00       ATOM   2222   HB1   SER   137   −13.923   18.002   33.580   1.00   0.00   0.053   0.00   0.00       ATOM   2223   HB2   SER   137   −13.760   17.295   35.199   1.00   0.00   0.053   0.00   0.00       ATOM   2224   OG   SER   137   −15.528   16.904   34.235   1.00   0.00   −0.537   11.04   −17.40       ATOM   2225   HG   SER   137   −16.015   17.811   34.248   1.00   0.00   0.424   0.00   0.00       ATOM   2226   N   VAL   138   −11.221   15.821   34.532   1.00   0.00   −0.650   9.00   −17.40       ATOM   2227   HN   VAL   138   −11.674   15.254   35.262   1.00   0.00   0.440   0.00   0.00       ATOM   2228   CA   VAL   138   −9.837   16.143   34.699   1.00   0.00   0.158   9.40   4.00       ATOM   2229   HA   VAL   138   −9.656   17.217   34.712   1.00   0.00   0.053   0.00   0.00       ATOM   2230   C   VAL   138   −8.979   15.587   33.598   1.00   0.00   0.396   9.82   4.00       ATOM   2231   O   VAL   138   −7.983   16.211   33.239   1.00   0.00   −0.396   8.17   −17.40       ATOM   2232   CB   VAL   138   −9.287   15.616   35.992   1.00   0.00   −0.053   9.40   4.00       ATOM   2233   HB   VAL   138   −9.402   14.532   36.007   1.00   0.00   0.053   0.00   0.00       ATOM   2234   CG1   VAL   138   −7.799   15.991   36.087   1.00   0.00   −0.159   16.15   4.00       ATOM   2235   HG1   VAL   138   −7.387   15.613   37.023   1.00   0.00   0.053   0.00   0.00       ATOM   2236   HG1   VAL   138   −7.258   15.550   35.249   1.00   0.00   0.053   0.00   0.00       ATOM   2237   HG1   VAL   138   −7.694   17.075   36.056   1.00   0.00   0.053   0.00   0.00       ATOM   2238   CG2   VAL   138   −10.145   16.164   37.145   1.00   0.00   −0.159   16.15   4.00       ATOM   2239   HG2   VAL   138   −9.759   15.791   38.094   1.00   0.00   0.053   0.00   0.00       ATOM   2240   HG2   VAL   138   −10.107   17.253   37.140   1.00   0.00   0.053   0.00   0.00       ATOM   2241   HG2   VAL   138   −11.176   15.836   37.018   1.00   0.00   0.053   0.00   0.00       ATOM   2242   N   VAL   139   −9.309   14.420   33.009   1.00   0.00   −0.650   9.00   −17.40       ATOM   2243   HN   VAL   139   −10.223   13.968   33.154   1.00   0.00   0.440   0.00   0.00       ATOM   2244   CA   VAL   139   −8.293   13.849   32.162   1.00   0.00   0.158   9.40   4.00       ATOM   2245   HA   VAL   139   −7.450   14.540   32.125   1.00   0.00   0.053   0.00   0.00       ATOM   2246   C   VAL   139   −8.735   13.592   30.740   1.00   0.00   0.396   9.82   4.00       ATOM   2247   O   VAL   139   −9.930   13.600   30.451   1.00   0.00   −0.396   8.17   −17.40       ATOM   2248   CB   VAL   139   −7.840   12.537   32.723   1.00   0.00   −0.053   9.40   4.00       ATOM   2249   HB   VAL   139   −7.099   12.106   32.049   1.00   0.00   0.053   0.00   0.00       ATOM   2250   CG1   VAL   139   −7.221   12.782   34.109   1.00   0.00   −0.159   16.15   4.00       ATOM   2251   HG1   VAL   139   −6.886   11.834   34.530   1.00   0.00   0.053   0.00   0.00       ATOM   2252   HG1   VAL   139   −6.370   13.457   34.013   1.00   0.00   0.053   0.00   0.00       ATOM   2253   HG1   VAL   139   −7.966   13.228   34.766   1.00   0.00   0.053   0.00   0.00       ATOM   2254   CG2   VAL   139   −9.038   11.573   32.740   1.00   0.00   −0.159   16.15   4.00       ATOM   2255   HG2   VAL   139   −8.725   10.611   33.146   1.00   0.00   0.053   0.00   0.00       ATOM   2256   HG2   VAL   139   −9.830   11.988   33.361   1.00   0.00   0.053   0.00   0.00       ATOM   2257   HG2   VAL   139   −9.408   11.434   31.724   1.00   0.00   0.053   0.00   0.00       ATOM   2258   N   TYR   140   −7.746   13.429   29.806   1.00   0.00   −0.650   9.00   −17.40       ATOM   2259   HN   TYR   140   −6.776   13.657   30.068   1.00   0.00   0.440   0.00   0.00       ATOM   2260   CA   TYR   140   −8.009   12.948   28.463   1.00   0.00   0.158   9.40   4.00       ATOM   2261   HA   TYR   140   −8.314   11.904   28.537   1.00   0.00   0.053   0.00   0.00       ATOM   2262   C   TYR   140   −6.837   13.000   27.482   1.00   0.00   0.396   9.82   4.00       ATOM   2263   O   TYR   140   −6.531   14.076   26.974   1.00   0.00   −0.396   8.17   −17.40       ATOM   2264   CB   TYR   140   −9.272   13.525   27.775   1.00   0.00   −0.106   12.77   4.00       ATOM   2265   HB1   TYR   140   −10.200   13.247   28.273   1.00   0.00   0.053   0.00   0.00       ATOM   2266   HB2   TYR   140   −9.390   13.196   26.742   1.00   0.00   0.053   0.00   0.00       ATOM   2267   CG   TYR   140   −9.286   15.016   27.718   1.00   0.00   0.000   7.26   0.60       ATOM   2268   CD1   TYR   140   −8.719   15.699   26.664   1.00   0.00   −0.127   10.80   0.60       ATOM   2269   HD1   TYR   140   −8.243   15.142   25.856   1.00   0.00   0.127   0.00   0.00       ATOM   2270   CD2   TYR   140   −9.898   15.732   28.721   1.00   0.00   −0.127   10.80   0.60       ATOM   2271   HD2   TYR   140   −10.361   15.206   29.555   1.00   0.00   0.127   0.00   0.00       ATOM   2272   CE1   TYR   140   −8.746   17.074   26.618   1.00   0.00   −0.127   10.80   0.60       ATOM   2273   HE1   TYR   140   −8.287   17.601   25.781   1.00   0.00   0.127   0.00   0.00       ATOM   2274   CE2   TYR   140   −9.929   17.106   28.678   1.00   0.00   −0.127   10.80   0.60       ATOM   2275   HE2   TYR   140   −10.413   17.662   29.480   1.00   0.00   0.127   0.00   0.00       ATOM   2276   CZ   TYR   140   −9.352   17.781   27.628   1.00   0.00   0.026   7.26   0.60       ATOM   2277   OH   TYR   140   −9.384   19.192   27.586   1.00   0.00   −0.451   10.94   −17.40       ATOM   2278   HH   TYR   140   −8.421   19.558   27.604   1.00   0.00   0.424   0.00   0.00       ATOM   2279   N   ALA   141   −6.158   11.842   27.166   1.00   0.00   −0.650   9.00   −17.40       ATOM   2280   HN   ALA   141   −6.390   10.966   27.656   1.00   0.00   0.440   0.00   0.00       ATOM   2281   CA   ALA   141   −5.111   11.839   26.143   1.00   0.00   0.158   9.40   4.00       ATOM   2282   HA   ALA   141   −5.485   12.020   25.135   1.00   0.00   0.053   0.00   0.00       ATOM   2283   C   ALA   141   −4.351   10.520   26.052   1.00   0.00   0.396   9.82   4.00       ATOM   2284   O   ALA   141   −4.249   9.784   27.029   1.00   0.00   −0.396   8.17   −17.40       ATOM   2285   CB   ALA   141   −4.018   12.954   26.349   1.00   0.00   −0.159   16.15   4.00       ATOM   2286   HB1   ALA   141   −3.326   12.903   25.561   1.00   0.00   0.053   0.00   0.00       ATOM   2287   HB2   ALA   141   −4.576   13.922   26.313   1.00   0.00   0.053   0.00   0.00       ATOM   2288   HB3   ALA   141   −3.596   12.829   27.319   1.00   0.00   0.053   0.00   0.00       ATOM   2289   N   SER   142   −3.828   10.183   24.835   1.00   0.00   −0.650   9.00   −17.40       ATOM   2290   HN   SER   142   −3.993   10.848   24.066   1.00   0.00   0.440   0.00   0.00       ATOM   2291   CA   SER   142   −3.063   8.990   24.501   1.00   0.00   0.158   9.40   4.00       ATOM   2292   HA   SER   142   −3.496   8.146   25.038   1.00   0.00   0.053   0.00   0.00       ATOM   2293   C   SER   142   −1.596   9.058   24.866   1.00   0.00   0.396   9.82   4.00       ATOM   2294   O   SER   142   −1.007   8.040   25.229   1.00   0.00   −0.396   8.17   −17.40       ATOM   2295   CB   SER   142   −3.106   8.638   23.006   1.00   0.00   0.007   12.77   4.00       ATOM   2296   HB1   SER   142   −4.115   8.786   22.622   1.00   0.00   0.053   0.00   0.00       ATOM   2297   HB2   SER   142   −2.817   7.596   22.865   1.00   0.00   0.053   0.00   0.00       ATOM   2298   OG   SER   142   −2.207   9.473   22.292   1.00   0.00   −0.537   11.04   −17.40       ATOM   2299   HG   SER   142   −1.418   9.730   22.902   1.00   0.00   0.424   0.00   0.00       ATOM   2300   N   TRP   143   −0.964   10.248   24.752   1.00   0.00   −0.650   9.00   −17.40       ATOM   2301   HN   TRP   143   −1.542   11.076   24.552   1.00   0.00   0.440   0.00   0.00       ATOM   2302   CA   TRP   143   0.465   10.446   24.889   1.00   0.00   0.158   9.40   4.00       ATOM   2303   HA   TRP   143   1.012   10.047   24.034   1.00   0.00   0.053   0.00   0.00       ATOM   2304   C   TRP   143   1.008   9.765   26.118   1.00   0.00   0.396   9.82   4.00       ATOM   2305   O   TRP   143   0.244   9.362   26.992   1.00   0.00   −0.396   8.17   −17.40       ATOM   2306   CB   TRP   143   0.837   11.937   24.969   1.00   0.00   −0.106   12.77   4.00       ATOM   2307   HB1   TRP   143   0.400   12.349   25.878   1.00   0.00   0.053   0.00   0.00       ATOM   2308   HB2   TRP   143   0.434   12.437   24.088   1.00   0.00   0.053   0.00   0.00       ATOM   2309   CG   TRP   143   2.319   12.208   25.010   1.00   0.00   0.000   7.26   0.60       ATOM   2310   CD1   TRP   143   3.162   12.302   26.077   1.00   0.00   −0.177   10.80   0.60       ATOM   2311   HD1   TRP   143   2.867   12.182   27.119   1.00   0.00   0.127   0.00   0.00       ATOM   2312   CD2   TRP   143   3.115   12.435   23.839   1.00   0.00   0.000   6.80   0.60       ATOM   2313   NE1   TRP   143   4.439   12.570   25.642   1.00   0.00   −0.292   9.00   −17.40       ATOM   2314   HE1   TRP   143   5.267   12.687   26.243   1.00   0.00   0.393   0.00   0.00       ATOM   2315   CE2   TRP   143   4.424   12.655   24.265   1.00   0.00   −0.050   6.80   0.60       ATOM   2316   CE3   TRP   143   2.783   12.453   22.514   1.00   0.00   −0.127   10.80   0.60       ATOM   2317   HD3   TRP   143   1.759   12.277   22.182   1.00   0.00   0.127   0.00   0.00       ATOM   2318   CZ2   TRP   143   5.427   12.896   23.370   1.00   0.00   −0.127   10.80   0.60       ATOM   2319   HZ2   TRP   143   6.452   13.062   23.700   1.00   0.00   0.127   0.00   0.00       ATOM   2320   CZ3   TRP   143   3.796   12.703   21.615   1.00   0.00   −0.127   10.80   0.60       ATOM   2321   HZ3   TRP   143   3.568   12.730   20.549   1.00   0.00   0.127   0.00   0.00       ATOM   2322   CH2   TRP   143   5.093   12.920   22.034   1.00   0.00   −0.127   10.80   0.60       ATOM   2323   HH2   TRP   143   5.868   13.114   21.292   1.00   0.00   0.127   0.00   0.00       ATOM   2324   N   SER   144   2.358   9.599   26.211   1.00   0.00   −0.650   9.00   −17.40       ATOM   2325   HN   SER   144   2.971   9.941   25.457   1.00   0.00   0.440   0.00   0.00       ATOM   2326   CA   SER   144   2.929   8.944   27.365   1.00   0.00   0.158   9.40   4.00       ATOM   2327   HA   SER   144   2.423   9.228   28.287   1.00   0.00   0.053   0.00   0.00       ATOM   2328   C   SER   144   4.389   9.285   27.544   1.00   0.00   0.396   9.82   4.00       ATOM   2329   O   SER   144   5.014   9.908   26.686   1.00   0.00   −0.396   8.17   −17.40       ATOM   2330   CB   SER   144   2.889   7.413   27.268   1.00   0.00   0.007   12.77   4.00       ATOM   2331   HB1   SER   144   1.888   7.085   26.986   1.00   0.00   0.053   0.00   0.00       ATOM   2332   HB2   SER   144   3.149   6.973   28.230   1.00   0.00   0.053   0.00   0.00       ATOM   2333   OG   SER   144   3.815   6.967   26.289   1.00   0.00   −0.537   11.04   −17.40       ATOM   2334   HG   SER   144   3.734   7.554   25.446   1.00   0.00   0.424   0.00   0.00       ATOM   2335   N   ARG   145G   4.945   8.885   28.719   1.00   0.00   −0.650   9.00   −17.40       ATOM   2336   HN   ARG   145G   4.317   8.450   29.410   1.00   0.00   0.440   0.00   0.00       ATOM   2337   CA   ARG   145G   6.335   9.015   29.084   1.00   0.00   0.158   9.40   4.00       ATOM   2338   HA   ARG   145G   6.903   8.503   28.307   1.00   0.00   0.053   0.00   0.00       ATOM   2339   C   ARG   145G   6.480   8.362   30.423   1.00   0.00   0.396   9.82   4.00       ATOM   2340   O   ARG   145G   6.614   9.054   31.432   1.00   0.00   −0.396   8.17   −17.40       ATOM   2341   CB   ARG   145G   6.788   10.479   29.219   1.00   0.00   −0.106   12.77   4.00       ATOM   2342   HB1   ARG   145G   6.136   10.972   29.939   1.00   0.00   0.053   0.00   0.00       ATOM   2343   HB2   ARG   145G   6.708   10.952   28.240   1.00   0.00   0.053   0.00   0.00       ATOM   2344   CG   ARG   145G   8.229   10.656   29.702   1.00   0.00   −0.106   12.77   4.00       ATOM   2345   HG1   ARG   145G   8.957   10.159   29.060   1.00   0.00   0.053   0.00   0.00       ATOM   2346   HG2   ARG   145G   8.395   10.255   30.702   1.00   0.00   0.053   0.00   0.00       ATOM   2347   CD   ARG   145G   8.663   12.123   29.765   1.00   0.00   0.374   12.77   4.00       ATOM   2348   HD1   ARG   145G   7.940   12.661   30.378   1.00   0.00   0.053   0.00   0.00       ATOM   2349   HD2   ARG   145G   8.677   12.513   28.747   1.00   0.00   0.053   0.00   0.00       ATOM   2350   NE   ARG   145G   10.023   12.175   30.374   1.00   0.00   −0.819   9.00   −24.67       ATOM   2351   HE   ARG   145G   10.857   12.032   29.787   1.00   0.00   0.407   0.00   0.00       ATOM   2352   CZ   ARG   145G   10.158   12.412   31.713   1.00   0.00   0.796   6.95   4.00       ATOM   2353   NH1   ARG   145G   9.053   12.598   32.492   1.00   0.00   −0.746   9.00   −24.67       ATOM   2354   HH1   ARG   145G   9.158   12.776   33.500   1.00   0.00   0.407   0.00   0.00       ATOM   2355   HH1   ARG   145G   8.113   12.560   32.071   1.00   0.00   0.407   0.00   0.00       ATOM   2356   NH2   ARG   145G   11.399   12.470   32.280   1.00   0.00   −0.746   9.00   −24.67       ATOM   2357   HH2   ARG   145G   11.496   12.648   33.289   1.00   0.00   0.407   0.00   0.00       ATOM   2358   HH2   ARG   145G   12.237   12.334   31.698   1.00   0.00   0.407   0.00   0.00       ATOM   2359   N   VAL   146   6.474   7.008   30.452   1.00   0.00   −0.650   9.00   −17.40       ATOM   2360   HN   VAL   146   6.432   6.493   29.560   1.00   0.00   0.440   0.00   0.00       ATOM   2361   CA   VAL   146   6.524   6.260   31.681   1.00   0.00   0.158   9.40   4.00       ATOM   2362   HA   VAL   146   7.291   6.662   32.342   1.00   0.00   0.053   0.00   0.00       ATOM   2363   C   VAL   146   6.842   4.818   31.407   1.00   0.00   0.396   9.82   4.00       ATOM   2364   O   VAL   146   7.651   4.493   30.539   1.00   0.00   −0.396   8.17   −17.40       ATOM   2365   CB   VAL   146   5.234   6.263   32.450   1.00   0.00   −0.053   9.40   4.00       ATOM   2366   HB   VAL   146   5.251   5.501   33.230   1.00   0.00   0.053   0.00   0.00       ATOM   2367   CG1   VAL   146   5.004   7.630   33.113   1.00   0.00   −0.159   16.15   4.00       ATOM   2368   HG1   VAL   146   4.064   7.612   33.665   1.00   0.00   0.053   0.00   0.00       ATOM   2369   HG1   VAL   146   5.824   7.844   33.798   1.00   0.00   0.053   0.00   0.00       ATOM   2370   HG1   VAL   146   4.959   8.403   32.346   1.00   0.00   0.053   0.00   0.00       ATOM   2371   CG2   VAL   146   4.127   5.903   31.454   1.00   0.00   −0.159   16.15   4.00       ATOM   2372   HG2   VAL   146   3.165   5.892   31.967   1.00   0.00   0.053   0.00   0.00       ATOM   2373   HG2   VAL   146   4.102   6.642   30.653   1.00   0.00   0.053   0.00   0.00       ATOM   2374   HG2   VAL   146   4.324   4.917   31.031   1.00   0.00   0.053   0.00   0.00       ATOM   2375   N   GLN   147   6.201   3.920   32.195   1.00   0.00   −0.650   9.00   −17.40       ATOM   2376   HN   GLN   147   5.487   4.276   32.846   1.00   0.00   0.440   0.00   0.00       ATOM   2377   CA   GLN   147   6.449   2.501   32.183   1.00   0.00   0.158   9.40   4.00       ATOM   2378   HA   GLN   147   7.517   2.300   32.098   1.00   0.00   0.053   0.00   0.00       ATOM   2379   C   GLN   147   5.749   1.852   31.016   1.00   0.00   0.396   9.82   4.00       ATOM   2380   O   GLN   147   5.372   2.512   30.049   1.00   0.00   −0.396   8.17   −17.40       ATOM   2381   CB   GLN   147   6.011   1.808   33.494   1.00   0.00   −0.106   12.77   4.00       ATOM   2382   HB1   GLN   147   4.926   1.704   33.478   1.00   0.00   0.053   0.00   0.00       ATOM   2383   HB2   GLN   147   6.327   2.431   34.330   1.00   0.00   0.053   0.00   0.00       ATOM   2384   CG   GLN   147   6.604   0.411   33.710   1.00   0.00   −0.106   12.77   4.00       ATOM   2385   HG1   GLN   147   7.689   0.502   33.730   1.00   0.00   0.053   0.00   0.00       ATOM   2386   HG2   GLN   147   6.285   −0.224   32.883   1.00   0.00   0.053   0.00   0.00       ATOM   2387   CD   GLN   147   6.082   −0.126   35.037   1.00   0.00   0.396   9.82   4.00       ATOM   2388   OE1   GLN   147   6.126   −0.537   33.879   1.00   0.00   −0.396   8.17   −17.40       ATOM   2389   NE2   GLN   147   6.465   0.979   35.732   1.00   0.00   −0.879   13.25   −17.40       ATOM   2390   HE2   GLN   147   6.283   1.039   36.744   1.00   0.00   0.440   0.00   0.00       ATOM   2391   HE2   GLN   147   6.936   1.755   35.246   1.00   0.00   0.440   0.00   0.00       ATOM   2392   N   ALA   148   5.618   0.506   31.076   1.00   0.00   −0.650   9.00   −17.40       ATOM   2393   HN   ALA   148   5.902   0.038   31.948   1.00   0.00   0.440   0.00   0.00       ATOM   2394   CA   ALA   148   5.112   −0.320   30.013   1.00   0.00   0.158   9.40   4.00       ATOM   2395   HA   ALA   148   5.682   −0.091   29.112   1.00   0.00   0.053   0.00   0.00       ATOM   2396   C   ALA   148   3.656   −0.142   29.669   1.00   0.00   0.396   9.82   4.00       ATOM   2397   O   ALA   148   3.354   0.230   28.537   1.00   0.00   −0.396   8.17   −17.40       ATOM   2398   CB   ALA   148   5.312   −1.819   30.296   1.00   0.00   −0.159   16.15   4.00       ATOM   2399   HB1   ALA   148   4.914   −2.402   29.465   1.00   0.00   0.053   0.00   0.00       ATOM   2400   HB2   ALA   148   6.375   −2.029   30.410   1.00   0.00   0.053   0.00   0.00       ATOM   2401   HB3   ALA   148   4.788   −2.089   31.212   1.00   0.00   0.053   0.00   0.00       ATOM   2402   N   ASP   149P   2.706   −0.356   30.611   1.00   0.00   −0.650   9.00   −17.40       ATOM   2403   HN   ASP   149P   2.959   −0.509   31.597   1.00   0.00   0.440   0.00   0.00       ATOM   2404   CA   ASP   149P   1.323   −0.362   30.183   1.00   0.00   0.158   9.40   4.00       ATOM   2405   HA   ASP   149P   1.216   0.208   29.260   1.00   0.00   0.053   0.00   0.00       ATOM   2406   C   ASP   149P   0.459   0.254   31.238   1.00   0.00   0.396   9.82   4.00       ATOM   2407   O   ASP   149P   −0.762   0.109   31.196   1.00   0.00   −0.396   8.17   −17.40       ATOM   2408   CB   ASP   149P   0.757   −1.790   30.047   1.00   0.00   −0.336   12.77   4.00       ATOM   2409   HB1   ASP   149P   −0.306   −1.776   29.808   1.00   0.00   0.053   0.00   0.00       ATOM   2410   HB2   ASP   149P   0.876   −2.356   30.970   1.00   0.00   0.053   0.00   0.00       ATOM   2411   CG   ASP   149P   1.462   −2.567   28.941   1.00   0.00   0.297   9.82   4.00       ATOM   2412   OD1   ASP   149P   2.122   −1.934   28.076   1.00   0.00   −0.534   8.17   −18.95       ATOM   2413   OD2   ASP   149P   1.332   −3.820   28.943   1.00   0.00   −0.534   8.17   −18.95       ATOM   2414   N   LEU   150   1.044   0.978   32.202   1.00   0.00   −0.650   9.00   −17.40       ATOM   2415   HN   LEU   150   2.058   1.155   32.193   1.00   0.00   0.440   0.00   0.00       ATOM   2416   CA   LEU   150   0.211   1.496   33.245   1.00   0.00   0.158   9.40   4.00       ATOM   2417   HA   LEU   150   −0.429   0.697   33.619   1.00   0.00   0.053   0.00   0.00       ATOM   2418   C   LEU   150   −0.625   2.601   32.697   1.00   0.00   0.396   9.82   4.00       ATOM   2419   O   LEU   150   −0.738   2.791   31.487   1.00   0.00   −0.396   8.17   −17.40       ATOM   2420   CB   LEU   150   0.992   2.056   34.447   1.00   0.00   −0.106   12.77   4.00       ATOM   2421   HB1   LEU   150   0.359   2.549   35.184   1.00   0.00   0.053   0.00   0.00       ATOM   2422   HB2   LEU   150   1.740   2.798   34.171   1.00   0.00   0.053   0.00   0.00       ATOM   2423   CG   LEU   150   1.762   0.982   35.233   1.00   0.00   −0.053   9.40   4.00       ATOM   2424   HG   LEU   150   1.097   0.187   35.571   1.00   0.00   0.053   0.00   0.00       ATOM   2425   CD1   LEU   150   2.856   0.337   34.370   1.00   0.00   −0.159   16.15   4.00       ATOM   2426   HD1   LEU   150   3.382   −0.417   34.954   1.00   0.00   0.053   0.00   0.00       ATOM   2427   HD1   LEU   150   2.401   −0.131   33.496   1.00   0.00   0.053   0.00   0.00       ATOM   2428   HD1   LEU   150   3.561   1.101   34.045   1.00   0.00   0.053   0.00   0.00       ATOM   2429   CD2   LEU   150   2.300   1.541   36.560   1.00   0.00   −0.159   16.15   4.00       ATOM   2430   HD2   LEU   150   2.839   0.757   37.092   1.00   0.00   0.053   0.00   0.00       ATOM   2431   HD2   LEU   150   2.974   2.373   36.357   1.00   0.00   0.053   0.00   0.00       ATOM   2432   HD2   LEU   150   1.468   1.889   37.172   1.00   0.00   0.053   0.00   0.00       ATOM   2433   N   ASN   151   −1.305   3.316   33.608   1.00   0.00   −0.650   9.00   −17.40       ATOM   2434   HN   ASN   151   −1.259   3.037   34.598   1.00   0.00   0.440   0.00   0.00       ATOM   2435   CA   ASN   151   −2.090   4.452   33.242   1.00   0.00   0.158   9.40   4.00       ATOM   2436   HA   ASN   151   −1.833   4.796   32.240   1.00   0.00   0.053   0.00   0.00       ATOM   2437   C   ASN   151   −1.746   5.471   34.281   1.00   0.00   0.396   9.82   4.00       ATOM   2438   O   ASN   151   −1.506   5.115   35.433   1.00   0.00   −0.396   8.17   −17.40       ATOM   2439   CB   ASN   151   −3.598   4.169   33.321   1.00   0.00   −0.106   12.77   4.00       ATOM   2440   HB1   ASN   151   −4.118   5.087   33.049   1.00   0.00   0.053   0.00   0.00       ATOM   2441   HB2   ASN   151   −3.823   3.873   34.345   1.00   0.00   0.053   0.00   0.00       ATOM   2442   CG   ASN   151   −3.906   3.045   32.338   1.00   0.00   0.396   9.82   4.00       ATOM   2443   OD1   ASN   151   −4.417   3.262   31.241   1.00   0.00   −0.396   8.17   −17.40       ATOM   2444   ND2   ASN   151   −3.567   1.791   32.740   1.00   0.00   −0.879   13.25   −17.40       ATOM   2445   HD2   ASN   151   −3.140   1.644   33.666   1.00   0.00   0.440   0.00   0.00       ATOM   2446   HD2   ASN   151   −3.736   0.987   32.118   1.00   0.00   0.440   0.00   0.00       ATOM   2447   N   CYS   152S   −1.673   6.767   33.918   1.00   0.00   −0.65   9.00   −17.40       ATOM   2448   HN   CYS   152S   −1.879   7.071   32.956   1.00   0.00   0.44   0.00   0.00       ATOM   2449   CA   CYS   152S   −1.294   7.700   34.939   1.00   0.00   0.15   9.40   4.00       ATOM   2450   HA   CYS   152S   −1.745   7.385   35.879   1.00   0.00   0.05   0.00   0.00       ATOM   2451   C   CYS   152S   −1.790   9.058   34.549   1.00   0.00   0.39   9.82   4.00       ATOM   2452   O   CYS   152S   −2.460   9.220   33.531   1.00   0.00   −0.39   8.17   −17.40       ATOM   2453   CB   CYS   152S   0.233   7.782   35.130   1.00   0.00   −0.04   12.77   4.00       ATOM   2454   HB1   CYS   152S   0.740   8.328   34.335   1.00   0.00   0.05   0.00   0.00       ATOM   2455   HB2   CYS   152S   0.719   6.807   35.162   1.00   0.00   0.05   0.00   0.00       ATOM   2456   SG   CYS   152S   0.726   8.612   36.670   1.00   0.00   −0.25   19.93   6.40       ATOM   2457   HG   CYS   152S   1.424   9.718   36.378   1.00   0.00   0.19   0.00   0.00       ATOM   2458   N   MET   153   −1.490   10.070   35.389   1.00   0.00   −0.650   9.00   −17.40       ATOM   2459   HN   MET   153   −0.966   9.864   36.251   1.00   0.00   0.440   0.00   0.00       ATOM   2460   CA   MET   153   −1.878   11.426   35.117   1.00   0.00   0.158   9.40   4.00       ATOM   2461   HA   MET   153   −2.658   11.365   34.358   1.00   0.00   0.053   0.00   0.00       ATOM   2462   C   MET   153   −0.638   12.116   34.625   1.00   0.00   0.396   9.82   4.00       ATOM   2463   O   MET   153   0.436   11.918   35.189   1.00   0.00   −0.396   8.17   −17.40       ATOM   2464   CB   MET   153   −2.308   12.205   36.374   1.00   0.00   −0.106   12.77   4.00       ATOM   2465   HB1   MET   153   −2.522   13.232   36.078   1.00   0.00   0.053   0.00   0.00       ATOM   2466   HB2   MET   153   −1.487   12.171   37.090   1.00   0.00   0.053   0.00   0.00       ATOM   2467   CG   MET   153   −3.553   11.663   37.080   1.00   0.00   −0.041   12.77   4.00       ATOM   2468   HG1   MET   153   −3.660   12.189   38.028   1.00   0.00   0.053   0.00   0.00       ATOM   2469   HG2   MET   153   −3.411   10.594   37.243   1.00   0.00   0.053   0.00   0.00       ATOM   2470   SD   MET   153   −5.107   11.871   36.164   1.00   0.00   −0.130   16.39   6.40       ATOM   2471   CE   MET   153   −4.721   10.572   34.957   1.00   0.00   −0.094   16.15   4.00       ATOM   2472   HE1   MET   153   −5.540   10.482   34.244   1.00   0.00   0.053   0.00   0.00       ATOM   2473   HE2   MET   153   −3.804   10.829   34.425   1.00   0.00   0.053   0.00   0.00       ATOM   2474   HE3   MET   153   −4.585   9.622   35.475   1.00   0.00   0.053   0.00   0.00       ATOM   2475   N   LYS   154S   −0.740   12.932   33.551   1.00   0.00   −0.650   9.00   −17.40       ATOM   2476   HN   LYS   154S   −1.656   13.073   33.103   1.00   0.00   0.440   0.00   0.00       ATOM   2477   CA   LYS   154S   0.421   13.606   33.027   1.00   0.00   0.158   9.40   4.00       ATOM   2478   HA   LYS   154S   1.225   13.538   33.759   1.00   0.00   0.053   0.00   0.00       ATOM   2479   C   LYS   154S   0.070   15.043   32.773   1.00   0.00   0.396   9.82   4.00       ATOM   2480   O   LYS   154S   −0.904   15.344   32.086   1.00   0.00   −0.396   8.17   −17.40       ATOM   2481   CB   LYS   154S   0.903   13.006   31.693   1.00   0.00   −0.106   12.77   4.00       ATOM   2482   HB1   LYS   154S   0.115   13.146   30.953   1.00   0.00   0.053   0.00   0.00       ATOM   2483   HB2   LYS   154S   1.101   11.945   31.849   1.00   0.00   0.053   0.00   0.00       ATOM   2484   CG   LYS   154S   2.181   13.634   31.128   1.00   0.00   −0.106   12.77   4.00       ATOM   2485   HG1   LYS   154S   2.959   13.756   31.881   1.00   0.00   0.053   0.00   0.00       ATOM   2486   HG2   LYS   154S   2.013   14.624   30.706   1.00   0.00   0.053   0.00   0.00       ATOM   2487   CD   LYS   154S   2.807   12.798   30.006   1.00   0.00   −0.106   12.77   4.00       ATOM   2488   HD1   LYS   154S   2.076   12.698   29.202   1.00   0.00   0.053   0.00   0.00       ATOM   2489   HD2   LYS   154S   3.067   11.819   30.409   1.00   0.00   0.053   0.00   0.00       ATOM   2490   CE   LYS   154S   4.077   13.412   29.411   1.00   0.00   0.099   12.77   4.00       ATOM   2491   HE1   LYS   154S   4.767   13.687   30.208   1.00   0.00   0.053   0.00   0.00       ATOM   2492   HE2   LYS   154S   3.826   14.303   28.836   1.00   0.00   0.053   0.00   0.00       ATOM   2493   NZ   LYS   154S   4.742   12.436   28.517   1.00   0.00   −0.045   13.25   39.20       ATOM   2494   HZ1   LYS   154S   5.594   12.857   28.121   1.00   0.00   0.280   0.00   0.00       ATOM   2495   HZ2   LYS   154S   4.993   11.593   29.053   1.00   0.00   0.280   0.00   0.00       ATOM   2496   HZ3   LYS   154S   4.101   12.177   27.753   1.00   0.00   0.280   0.00   0.00       ATOM   2497   N   ASP   155P   0.863   15.970   33.345   1.00   0.00   −0.650   9.00   −17.40       ATOM   2498   HN   ASP   155P   1.674   15.650   33.892   1.00   0.00   0.440   0.00   0.00       ATOM   2499   CA   ASP   155P   0.631   17.384   33.228   1.00   0.00   0.158   9.40   4.00       ATOM   2500   HA   ASP   155P   −0.404   17.657   33.433   1.00   0.00   0.053   0.00   0.00       ATOM   2501   C   ASP   155P   0.937   17.908   31.854   1.00   0.00   0.396   9.82   4.00       ATOM   2502   O   ASP   155P   0.171   18.697   31.303   1.00   0.00   −0.396   8.17   −17.40       ATOM   2503   CB   ASP   155P   1.480   18.197   34.218   1.00   0.00   −0.336   12.77   4.00       ATOM   2504   HB1   ASP   155P   1.373   19.249   33.955   1.00   0.00   0.053   0.00   0.00       ATOM   2505   HB2   ASP   155P   2.513   17.865   34.114   1.00   0.00   0.053   0.00   0.00       ATOM   2506   CG   ASP   155P   0.947   17.919   35.615   1.00   0.00   0.297   9.82   4.00       ATOM   2507   OD1   ASP   155P   −0.269   17.610   35.732   1.00   0.00   −0.534   8.17   −18.95       ATOM   2508   OD2   ASP   155P   1.748   18.006   36.582   1.00   0.00   −0.534   8.17   −18.95       ATOM   2509   N   LEU   156   2.061   17.479   31.247   1.00   0.00   −0.650   9.00   −17.40       ATOM   2510   HN   LEU   156   2.621   16.722   31.664   1.00   0.00   0.440   0.00   0.00       ATOM   2511   CA   LEU   156   2.470   18.088   30.011   1.00   0.00   0.158   9.40   4.00       ATOM   2512   HA   LEU   156   2.484   19.170   30.134   1.00   0.00   0.053   0.00   0.00       ATOM   2513   C   LEU   156   1.502   17.714   28.939   1.00   0.00   0.396   9.82   4.00       ATOM   2514   O   LEU   156   1.105   16.557   28.816   1.00   0.00   −0.396   8.17   −17.40       ATOM   2515   CB   LEU   156   3.910   17.699   29.605   1.00   0.00   −0.106   12.77   4.00       ATOM   2516   HB1   LEU   156   3.894   16.657   29.283   1.00   0.00   0.053   0.00   0.00       ATOM   2517   HB2   LEU   156   4.548   17.831   30.478   1.00   0.00   0.053   0.00   0.00       ATOM   2518   CG   LEU   156   4.549   18.513   28.455   1.00   0.00   −0.053   9.40   4.00       ATOM   2519   HG   LEU   156   4.574   19.573   28.706   1.00   0.00   0.053   0.00   0.00       ATOM   2520   CD1   LEU   156   5.987   18.041   28.197   1.00   0.00   −0.159   16.15   4.00       ATOM   2521   HD1   LEU   156   6.421   18.624   27.385   1.00   0.00   0.053   0.00   0.00       ATOM   2522   HD1   LEU   156   6.582   18.177   29.100   1.00   0.00   0.053   0.00   0.00       ATOM   2523   HD1   LEU   156   5.980   16.986   27.922   1.00   0.00   0.053   0.00   0.00       ATOM   2524   CD2   LEU   156   3.722   18.479   27.162   1.00   0.00   −0.159   16.15   4.00       ATOM   2525   HD2   LEU   156   4.223   19.068   26.394   1.00   0.00   0.053   0.00   0.00       ATOM   2526   HD2   LEU   156   3.622   17.448   26.821   1.00   0.00   0.053   0.00   0.00       ATOM   2527   HD2   LEU   156   2.732   18.896   27.351   1.00   0.00   0.053   0.00   0.00       ATOM   2528   N   TYR   157   1.087   18.718   28.136   1.00   0.00   −0.650   9.00   −17.40       ATOM   2529   HN   TYR   157   1.456   19.669   28.277   1.00   0.00   0.440   0.00   0.00       ATOM   2530   CA   TYR   157   0.139   18.474   27.090   1.00   0.00   0.158   9.40   4.00       ATOM   2531   HA   TYR   157   −0.572   17.732   27.452   1.00   0.00   0.053   0.00   0.00       ATOM   2532   C   TYR   157   0.890   17.965   25.905   1.00   0.00   0.396   9.82   4.00       ATOM   2533   O   TYR   157   0.824   18.520   24.810   1.00   0.00   −0.396   8.17   −17.40       ATOM   2534   CB   TYR   157   −0.643   19.735   26.669   1.00   0.00   −0.106   12.77   4.00       ATOM   2535   HB1   TYR   157   0.041   20.431   26.185   1.00   0.00   0.053   0.00   0.00       ATOM   2536   HB2   TYR   157   −1.077   20.195   27.556   1.00   0.00   0.053   0.00   0.00       ATOM   2537   CG   TYR   157   −1.726   19.340   25.716   1.00   0.00   0.000   7.26   0.60       ATOM   2538   CD1   TYR   157   −2.848   18.686   26.174   1.00   0.00   −0.127   10.80   0.60       ATOM   2539   HD1   TYR   157   −2.936   18.453   27.235   1.00   0.00   0.127   0.00   0.00       ATOM   2540   CD2   TYR   157   −1.642   19.641   24.376   1.00   0.00   −0.127   10.80   0.60       ATOM   2541   HD2   TYR   157   −0.768   20.170   23.994   1.00   0.00   0.127   0.00   0.00       ATOM   2542   CE1   TYR   157   −3.859   18.321   25.316   1.00   0.00   −0.127   10.80   0.60       ATOM   2543   HE1   TYR   157   −4.737   17.799   25.696   1.00   0.00   0.127   0.00   0.00       ATOM   2544   CE2   TYR   157   −2.651   19.279   23.513   1.00   0.00   −0.127   10.80   0.60       ATOM   2545   HE2   TYR   157   −2.569   19.520   22.453   1.00   0.00   0.127   0.00   0.00       ATOM   2546   CZ   TYR   157   −3.759   18.616   23.979   1.00   0.00   0.026   7.26   0.60       ATOM   2547   OH   TYR   157   −4.792   18.245   23.092   1.00   0.00   −0.451   10.94   −17.40       ATOM   2548   HH   TYR   157   −5.298   19.086   22.783   1.00   0.00   0.424   0.00   0.00       ATOM   2549   N   ALA   158   1.642   16.872   26.123   1.00   0.00   −0.650   9.00   −17.40       ATOM   2550   HN   ALA   158   1.744   16.544   27.094   1.00   0.00   0.440   0.00   0.00       ATOM   2551   CA   ALA   158   2.311   16.132   25.093   1.00   0.00   0.158   9.40   4.00       ATOM   2552   HA   ALA   158   2.748   16.801   24.352   1.00   0.00   0.053   0.00   0.00       ATOM   2553   C   ALA   158   1.226   15.294   24.507   1.00   0.00   0.396   9.82   4.00       ATOM   2554   O   ALA   158   1.378   14.624   23.486   1.00   0.00   −0.396   8.17   −17.40       ATOM   2555   CB   ALA   158   3.406   15.203   25.637   1.00   0.00   −0.159   16.15   4.00       ATOM   2556   HB1   ALA   158   3.875   14.670   24.809   1.00   0.00   0.053   0.00   0.00       ATOM   2557   HB2   ALA   158   4.157   15.793   26.161   1.00   0.00   0.053   0.00   0.00       ATOM   2558   HB3   ALA   158   2.963   14.484   26.326   1.00   0.00   0.053   0.00   0.00       ATOM   2559   N   MET   159   0.075   15.374   25.193   1.00   0.00   −0.650   9.00   −17.40       ATOM   2560   HN   MET   159   0.078   16.057   25.963   1.00   0.00   0.440   0.00   0.00       ATOM   2561   CA   MET   159   −1.153   14.666   25.028   1.00   0.00   0.158   9.40   4.00       ATOM   2562   HA   MET   159   −1.009   13.602   25.221   1.00   0.00   0.053   0.00   0.00       ATOM   2563   C   MET   159   −1.666   14.827   23.636   1.00   0.00   0.396   9.82   4.00       ATOM   2564   O   MET   159   −2.370   13.944   23.154   1.00   0.00   −0.396   8.17   −17.40       ATOM   2565   CB   MET   159   −2.244   15.226   25.960   1.00   0.00   −0.106   12.77   4.00       ATOM   2566   HB1   MET   159   −3.224   14.775   25.805   1.00   0.00   0.053   0.00   0.00       ATOM   2567   HB2   MET   159   −2.406   16.298   25.848   1.00   0.00   0.053   0.00   0.00       ATOM   2568   CG   MET   159   −1.944   15.023   27.449   1.00   0.00   −0.041   12.77   4.00       ATOM   2569   HG1   MET   159   −0.949   15.420   27.650   1.00   0.00   0.053   0.00   0.00       ATOM   2570   HG2   MET   159   −1.984   13.954   27.659   1.00   0.00   0.053   0.00   0.00       ATOM   2571   SD   MET   159   −3.098   15.844   28.593   1.00   0.00   −0.130   16.39   −6.40       ATOM   2572   CE   MET   159   −2.151   17.389   28.729   1.00   0.00   −0.094   16.15   4.00       ATOM   2573   HE1   MET   159   −2.669   18.076   29.397   1.00   0.00   0.053   0.00   0.00       ATOM   2574   HE2   MET   159   −1.159   17.174   29.127   1.00   0.00   0.053   0.00   0.00       ATOM   2575   HE3   MET   159   −2.054   17.844   27.743   1.00   0.00   0.053   0.00   0.00       ATOM   2576   N   SER   160   −1.322   15.947   22.970   1.00   0.00   −0.650   9.00   −17.40       ATOM   2577   HN   SER   160   −0.640   16.574   23.420   1.00   0.00   0.440   0.00   0.00       ATOM   2578   CA   SER   160   −1.828   16.339   21.680   1.00   0.00   0.158   9.40   4.00       ATOM   2579   HA   SER   160   −2.807   16.810   21.756   1.00   0.00   0.053   0.00   0.00       ATOM   2580   C   SER   160   −1.974   15.167   20.763   1.00   0.00   0.396   9.82   4.00       ATOM   2581   O   SER   160   −3.070   14.897   20.285   1.00   0.00   −0.396   8.17   −17.40       ATOM   2582   CB   SER   160   −0.883   17.315   20.956   1.00   0.00   0.007   12.77   4.00       ATOM   2583   HB1   SER   160   −1.296   17.616   19.993   1.00   0.00   0.053   0.00   0.00       ATOM   2584   HB2   SER   160   0.088   16.855   20.775   1.00   0.00   0.053   0.00   0.00       ATOM   2585   OG   SER   160   −0.675   18.487   21.728   1.00   0.00   −0.537   11.04   −17.40       ATOM   2586   HG   SER   160   0.177   18.965   21.403   1.00   0.00   0.424   0.00   0.00       ATOM   2587   N   ALA   161   −0.900   14.404   20.514   1.00   0.00   −0.650   9.00   −17.40       ATOM   2588   HN   ALA   161   −0.007   14.584   20.994   1.00   0.00   0.440   0.00   0.00       ATOM   2589   CA   ALA   161   −1.015   13.332   19.566   1.00   0.00   0.158   9.40   4.00       ATOM   2590   HA   ALA   161   −1.280   13.716   18.581   1.00   0.00   0.053   0.00   0.00       ATOM   2591   C   ALA   161   −2.074   12.361   19.992   1.00   0.00   0.396   9.82   4.00       ATOM   2592   O   ALA   161   −2.184   12.021   21.168   1.00   0.00   −0.396   8.17   −17.40       ATOM   2593   CB   ALA   161   0.288   12.538   19.378   1.00   0.00   −0.159   16.15   4.00       ATOM   2594   HB1   ALA   161   0.128   11.744   18.648   1.00   0.00   0.053   0.00   0.00       ATOM   2595   HB2   ALA   161   1.072   13.205   19.022   1.00   0.00   0.053   0.00   0.00       ATOM   2596   HB3   ALA   161   0.588   12.100   20.330   1.00   0.00   0.053   0.00   0.00       ATOM   2597   N   ASN   162   −2.872   11.884   19.009   1.00   0.00   −0.650   9.00   −17.40       ATOM   2598   HN   ASN   162   −2.725   12.242   18.054   1.00   0.00   0.440   0.00   0.00       ATOM   2599   CA   ASN   162   −3.912   10.909   19.207   1.00   0.00   0.158   9.40   4.00       ATOM   2600   HA   ASN   162   −4.626   10.899   18.384   1.00   0.00   0.053   0.00   0.00       ATOM   2601   C   ASN   162   −4.693   11.167   20.451   1.00   0.00   0.396   9.82   4.00       ATOM   2602   O   ASN   162   −4.340   10.693   21.528   1.00   0.00   −0.396   8.17   −17.40       ATOM   2603   CB   ASN   162   −3.374   9.467   19.268   1.00   0.00   −0.106   12.77   4.00       ATOM   2604   HB1   ASN   162   −2.652   9.391   20.081   1.00   0.00   0.053   0.00   0.00       ATOM   2605   HB2   ASN   162   −2.892   9.227   18.320   1.00   0.00   0.053   0.00   0.00       ATOM   2606   CG   ASN   162   −4.535   8.514   19.515   1.00   0.00   0.396   9.82   4.00       ATOM   2607   OD1   ASN   162   −4.927   8.312   20.663   1.00   0.00   −0.396   8.17   −17.40       ATOM   2608   ND2   ASN   162   −5.090   7.913   18.428   1.00   0.00   −0.879   13.25   17.40       ATOM   2609   HD2   ASN   162   −4.725   8.115   17.485   1.00   0.00   0.440   0.00   0.00       ATOM   2610   HD2   ASN   162   −5.874   7.255   18.547   1.00   0.00   0.440   0.00   0.00       ATOM   2611   N   TRP   163   −5.781   11.954   20.352   1.00   0.00   −0.650   9.00   −17.40       ATOM   2612   HN   TRP   163   −6.063   12.381   19.458   1.00   0.00   0.440   0.00   0.00       ATOM   2613   CA   TRP   163   −6.523   12.164   21.555   1.00   0.00   0.158   9.40   4.00       ATOM   2614   HA   TRP   163   −6.299   11.365   22.262   1.00   0.00   0.053   0.00   0.00       ATOM   2615   C   TRP   163   −7.984   12.161   21.243   1.00   0.00   0.396   9.82   4.00       ATOM   2616   O   TRP   163   −8.405   12.592   20.171   1.00   0.00   −0.396   8.17   −17.40       ATOM   2617   CB   TRP   163   −6.124   13.466   22.273   1.00   0.00   −0.106   12.77   4.00       ATOM   2618   HB1   TRP   163   −5.060   13.113   22.504   1.00   0.00   0.053   0.00   0.00       ATOM   2619   HB2   TRP   163   −6.714   13.144   23.185   1.00   0.00   0.053   0.00   0.00       ATOM   2620   CG   TRP   163   −6.352   14.725   21.478   1.00   0.00   0.000   7.26   0.60       ATOM   2621   CD1   TRP   163   −5.788   15.106   20.299   1.00   0.00   −0.177   10.80   0.60       ATOM   2622   HD1   TRP   163   −5.120   14.488   19.698   1.00   0.00   0.127   0.00   0.00       ATOM   2623   CD2   TRP   163   −7.145   15.834   21.925   1.00   0.00   0.000   6.80   0.60       ATOM   2624   NE1   TRP   163   −6.181   16.380   19.976   1.00   0.00   −0.292   9.00   −17.40       ATOM   2625   HE1   TRP   163   −5.901   16.902   19.133   1.00   0.00   0.393   0.00   0.00       ATOM   2626   CE2   TRP   163   −7.014   16.842   20.971   1.00   0.00   −0.050   6.80   0.60       ATOM   2627   CE3   TRP   163   −7.903   16.005   23.048   1.00   0.00   −0.127   10.80   0.60       ATOM   2628   HE3   TRP   163   −7.990   15.219   23.798   1.00   0.00   0.127   0.00   0.00       ATOM   2629   CZ2   TRP   163   −7.644   18.043   21.126   1.00   0.00   −0.127   10.80   0.60       ATOM   2630   HZ2   TRP   163   −7.534   18.839   20.390   1.00   0.00   0.127   0.00   0.00       ATOM   2631   CZ3   TRP   163   −8.552   17.210   23.193   1.00   0.00   −0.127   10.80   0.60       ATOM   2632   HZ3   TRP   163   −9.178   17.378   24.068   1.00   0.00   0.127   0.00   0.00       ATOM   2633   CH2   TRP   163   −8.423   18.208   22.249   1.00   0.00   −0.127   10.80   0.60       ATOM   2634   HH2   TRP   163   −8.950   19.150   22.396   1.00   0.00   0.127   0.00   0.00       ATOM   2635   N   LYS   164S   −8.794   11.631   22.185   1.00   0.00   −0.650   9.00   −17.40       ATOM   2636   HN   LYS   164S   −8.375   11.239   23.040   1.00   0.00   0.440   0.00   0.00       ATOM   2637   CA   LYS   164S   −10.216   11.596   22.031   1.00   0.00   0.158   9.40   4.00       ATOM   2638   HA   LYS   164S   −10.422   11.748   20.971   1.00   0.00   0.053   0.00   0.00       ATOM   2639   C   LYS   164S   −10.767   12.695   22.870   1.00   0.00   0.396   9.82   4.00       ATOM   2640   O   LYS   164S   −10.240   13.013   23.935   1.00   0.00   −0.396   8.17   −17.40       ATOM   2641   CB   LYS   164S   −10.863   10.265   22.457   1.00   0.00   −0.106   12.77   4.00       ATOM   2642   HB1   LYS   164S   −10.530   9.488   21.768   1.00   0.00   0.053   0.00   0.00       ATOM   2643   HB2   LYS   164S   −11.945   10.381   22.411   1.00   0.00   0.053   0.00   0.00       ATOM   2644   CG   LYS   164S   −10.505   9.812   23.874   1.00   0.00   −0.106   12.77   4.00       ATOM   2645   HG1   LYS   164S   −11.025   8.906   24.187   1.00   0.00   0.053   0.00   0.00       ATOM   2646   HG2   LYS   164S   −10.737   10.551   24.640   1.00   0.00   0.053   0.00   0.00       ATOM   2647   CD   LYS   164S   −9.019   9.501   24.060   1.00   0.00   −0.106   12.77   4.00       ATOM   2648   HD1   LYS   164S   −8.370   10.365   23.914   1.00   0.00   0.053   0.00   0.00       ATOM   2649   HD2   LYS   164S   −8.642   8.744   23.371   1.00   0.00   0.053   0.00   0.00       ATOM   2650   CE   LYS   164S   −8.673   8.976   25.455   1.00   0.00   0.099   12.77   4.00       ATOM   2651   HE1   LYS   164S   −9.315   8.130   25.702   1.00   0.00   0.053   0.00   0.00       ATOM   2652   HE2   LYS   164S   −8.820   9.763   26.194   1.00   0.00   0.053   0.00   0.00       ATOM   2653   NZ   LYS   164S   −7.260   8.537   25.491   1.00   0.00   −0.045   13.25   −39.20       ATOM   2654   HZ1   LYS   164S   −7.033   8.184   26.432   1.00   0.00   0.280   0.00   0.00       ATOM   2655   HZ2   LYS   164S   −7.115   7.786   24.800   1.00   0.00   0.280   0.00   0.00       ATOM   2656   HZ3   LYS   164S   −6.646   9.333   25.265   1.00   0.00   0.280   0.00   0.00       ATOM   2657   N   TYR   165   −11.848   13.324   22.377   1.00   0.00   −0.650   9.00   −17.40       ATOM   2658   HN   TYR   165   −12.299   12.962   21.525   1.00   0.00   0.440   0.00   0.00       ATOM   2659   CA   TYR   165   −12.380   14.485   23.015   1.00   0.00   0.158   9.40   4.00       ATOM   2660   HA   TYR   165   −11.937   14.496   24.010   1.00   0.00   0.053   0.00   0.00       ATOM   2661   C   TYR   165   −13.858   14.286   23.031   1.00   0.00   0.396   9.82   4.00       ATOM   2662   O   TYR   165   −14.420   13.684   22.116   1.00   0.00   −0.396   8.17   −17.40       ATOM   2663   CB   TYR   165   −11.990   15.725   22.181   1.00   0.00   −0.106   12.77   4.00       ATOM   2664   HB1   TYR   165   −12.612   15.742   21.286   1.00   0.00   0.053   0.00   0.00       ATOM   2665   HB2   TYR   165   −10.936   15.639   21.916   1.00   0.00   0.053   0.00   0.00       ATOM   2666   CG   TYR   165   −12.173   17.031   22.882   1.00   0.00   0.000   7.26   0.60       ATOM   2667   CD1   TYR   165   −11.515   17.302   24.062   1.00   0.00   −0.127   10.80   0.60       ATOM   2668   HD1   TYR   165   −10.869   16.542   24.504   1.00   0.00   0.127   0.00   0.00       ATOM   2669   CD2   TYR   165   −12.957   18.011   22.316   1.00   0.00   −0.127   10.80   0.60       ATOM   2670   HD2   TYR   165   −13.462   17.822   21.368   1.00   0.00   0.127   0.00   0.00       ATOM   2671   CE1   TYP.   165   −11.661   18.516   24.689   1.00   0.00   −0.127   10.80   0.60       ATOM   2672   HE1   TYR   165   −11.147   18.713   25.629   1.00   0.00   0.127   0.00   0.00       ATOM   2673   CE2   TYR   165   −13.105   19.225   22.939   1.00   0.00   −0.127   10.80   0.60       ATOM   2674   HE2   TYR   165   −13.738   19.990   22.492   1.00   0.00   0.127   0.00   0.00       ATOM   2675   CZ   TYR   165   −12.459   19.478   24.121   1.00   0.00   0.026   7.26   0.60       ATOM   2676   OH   TYR   165   −12.615   20.730   24.748   1.00   0.00   −0.451   10.94   −17.40       ATOM   2677   HH   TYR   165   −11.790   21.316   24.555   1.00   0.00   0.424   0.00   0.00       ATOM   2678   N   LEU   166   −14.526   14.746   24.103   1.00   0.00   −0.650   9.00   −17.40       ATOM   2679   HN   LEU   166   −14.019   15.228   24.859   1.00   0.00   0.440   0.00   0.00       ATOM   2680   CA   LEU   166   −15.944   14.563   24.191   1.00   0.00   0.158   9.40   4.00       ATOM   2681   HA   LEU   166   −16.228   13.683   23.614   1.00   0.00   0.053   0.00   0.00       ATOM   2682   C   LEU   166   −16.629   15.768   23.642   1.00   0.00   0.396   9.82   4.00       ATOM   2683   O   LEU   166   −16.036   16.826   23.436   1.00   0.00   −0.396   8.17   −17.40       ATOM   2684   CB   LEU   166   −16.483   14.342   25.626   1.00   0.00   −0.106   12.77   4.00       ATOM   2685   HB1   LEU   166   −17.553   14.549   25.615   1.00   0.00   0.053   0.00   0.00       ATOM   2686   HB2   LEU   166   −15.956   15.029   26.288   1.00   0.00   0.053   0.00   0.00       ATOM   2687   CG   LEU   166   −16.305   12.922   26.216   1.00   0.00   −0.053   9.40   4.00       ATOM   2688   HG   LEU   166   −16.457   12.922   27.295   1.00   0.00   0.053   0.00   0.00       ATOM   2689   CD1   LEU   166   −17.309   11.938   25.602   1.00   0.00   −0.159   16.15   4.00       ATOM   2690   HD1   LEU   166   −17.160   10.948   26.035   1.00   0.00   0.053   0.00   0.00       ATOM   2691   HD1   LEU   166   −18.324   12.276   25.810   1.00   0.00   0.053   0.00   0.00       ATOM   2692   HD1   LEU   166   −17.157   11.888   24.523   1.00   0.00   0.053   0.00   0.00       ATOM   2693   CD2   LEU   166   −14.865   12.413   26.085   1.00   0.00   −0.159   16.15   4.00       ATOM   2694   HD2   LEU   166   −14.792   11.413   26.513   1.00   0.00   0.053   0.00   0.00       ATOM   2695   HD2   LEU   166   −14.586   12.377   25.031   1.00   0.00   0.053   0.00   0.00       ATOM   2696   HD2   LEU   166   −14.191   13.085   26.616   1.00   0.00   0.053   0.00   0.00       ATOM   2697   N   ILE   167   −17.928   15.580   23.363   1.00   0.00   −0.650   9.00   −17.40       ATOM   2698   HN   ILE   167   −18.310   14.637   23.524   1.00   0.00   0.440   0.00   0.00       ATOM   2699   CA   ILE   167   −18.827   16.569   22.863   1.00   0.00   0.158   9.40   4.00       ATOM   2700   HA   ILE   167   −18.387   16.970   21.949   1.00   0.00   0.053   0.00   0.00       ATOM   2701   C   ILE   167   −18.960   17.619   23.921   1.00   0.00   0.396   9.82   4.00       ATOM   2702   O   ILE   167   −19.043   18.809   23.621   1.00   0.00   −0.396   8.17   −17.40       ATOM   2703   CB   ILE   167   −20.186   15.964   22.635   1.00   0.00   −0.053   9.40   4.00       ATOM   2704   HB   ILE   167   −20.089   15.226   21.838   1.00   0.00   0.053   0.00   0.00       ATOM   2705   CG1   ILE   167   −21.186   16.987   22.077   1.00   0.00   −0.106   12.77   4.00       ATOM   2706   HG1   ILE   167   −20.787   17.543   21.228   1.00   0.00   0.053   0.00   0.00       ATOM   2707   HG1   ILE   167   −21.480   17.731   22.816   1.00   0.00   0.053   0.00   0.00       ATOM   2708   CG2   ILE   167   −20.630   15.306   23.952   1.00   0.00   −0.159   16.15   4.00       ATOM   2709   HG2   ILE   167   −21.614   14.856   23.820   1.00   0.00   0.053   0.00   0.00       ATOM   2710   HG2   ILE   167   −19.913   14.534   24.232   1.00   0.00   0.053   0.00   0.00       ATOM   2711   HG2   ILE   167   −20.677   16.060   24.737   1.00   0.00   0.053   0.00   0.00       ATOM   2712   CD1   ILE   167   −22.480   16.338   21.589   1.00   0.00   −0.159   16.15   4.00       ATOM   2713   HD1   ILE   167   −23.150   17.106   21.205   1.00   0.00   0.053   0.00   0.00       ATOM   2714   HD1   ILE   167   −22.253   15.625   20.795   1.00   0.00   0.053   0.00   0.00       ATOM   2715   HD1   ILE   167   −22.961   15.817   22.417   1.00   0.00   0.053   0.00   0.00       ATOM   2716   N   ASN   168   −18.937   17.191   25.197   1.00   0.00   −0.650   9.00   −17.40       ATOM   2717   HN   ASN   168   −18.717   16.201   25.379   1.00   0.00   0.440   0.00   0.00       ATOM   2718   CA   ASN   168   −19.204   18.051   26.314   1.00   0.00   0.158   9.40   4.00       ATOM   2719   HA   ASN   168   −20.201   18.490   26.290   1.00   0.00   0.053   0.00   0.00       ATOM   2720   C   ASN   168   −18.263   19.207   26.407   1.00   0.00   0.396   9.82   4.00       ATOM   2721   O   ASN   168   −18.725   20.335   26.576   1.00   0.00   −0.396   8.17   −17.40       ATOM   2722   CB   ASN   168   −19.123   17.334   27.677   1.00   0.00   −0.106   12.77   4.00       ATOM   2723   HB1   ASN   168   −19.064   18.070   28.478   1.00   0.00   0.053   0.00   0.00       ATOM   2724   HB2   ASN   168   −18.236   16.700   27.708   1.00   0.00   0.053   0.00   0.00       ATOM   2725   CG   ASN   168   −20.362   16.471   27.880   1.00   0.00   0.396   9.82   4.00       ATOM   2726   OD1   ASN   168   −21.484   16.915   27.640   1.00   0.00   −0.396   8.17   −17.40       ATOM   2727   ND2   ASN   168   −20.162   15.208   28.343   1.00   0.00   −0.879   13.25   −17.40       ATOM   2728   HD2   ASN   168   −19.206   14.874   28.531   1.00   0.00   0.440   0.00   0.00       ATOM   2729   HD2   ASN   168   −20.966   14.585   28.505   1.00   0.00   0.440   0.00   0.00       ATOM   2730   N   LEU   169   −16.934   18.989   26.299   1.00   0.00   −0.650   9.00   −17.40       ATOM   2731   HN   LEU   169   −16.559   18.065   26.037   1.00   0.00   0.440   0.00   0.00       ATOM   2732   CA   LEU   169   −16.066   20.104   26.566   1.00   0.00   0.158   9.40   4.00       ATOM   2733   HA   LEU   169   −16.211   20.479   27.578   1.00   0.00   0.053   0.00   0.00       ATOM   2734   C   LEU   169   −16.329   21.226   25.621   1.00   0.00   0.396   9.82   4.00       ATOM   2735   O   LEU   169   −16.756   22.296   26.050   1.00   0.00   −0.396   8.17   −17.40       ATOM   2736   CB   LEU   169   −14.570   19.754   26.521   1.00   0.00   −0.106   12.77   4.00       ATOM   2737   HB1   LEU   169   −13.944   20.646   26.543   1.00   0.00   0.053   0.00   0.00       ATOM   2738   HB2   LEU   169   −14.309   19.203   25.616   1.00   0.00   0.053   0.00   0.00       ATOM   2739   CG   LEU   169   −14.151   18.881   27.715   1.00   0.00   −0.053   9.40   4.00       ATOM   2740   HG   LEU   169   −14.635   17.904   27.693   1.00   0.00   0.053   0.00   0.00       ATOM   2741   CD1   LEU   169   −12.637   18.631   27.736   1.00   0.00   −0.159   16.15   4.00       ATOM   2742   HD1   LEU   169   −12.382   18.010   28.595   1.00   0.00   0.053   0.00   0.00       ATOM   2743   HD1   LEU   169   −12.339   18.121   26.819   1.00   0.00   0.053   0.00   0.00       ATOM   2744   HD1   LEU   169   −12.111   19.583   27.808   1.00   0.00   0.053   0.00   0.00       ATOM   2745   CD2   LEU   169   −14.677   19.480   29.027   1.00   0.00   −0.159   16.15   4.00       ATOM   2746   HD2   LEU   169   −14.371   18.850   29.862   1.00   0.00   0.053   0.00   0.00       ATOM   2747   HD2   LEU   169   −14.268   20.481   29.159   1.00   0.00   0.053   0.00   0.00       ATOM   2748   HD2   LEU   169   −15.765   19.534   28.991   1.00   0.00   0.053   0.00   0.00       ATOM   2749   N   CYS   170S   −16.149   20.990   24.307   1.00   0.00   −0.65   9.00   −17.40       ATOM   2750   HN   CYS   170S   −15.826   20.052   24.027   1.00   0.00   0.44   0.00   0.00       ATOM   2751   CA   CYS   170S   −16.376   21.959   23.265   1.00   0.00   0.15   9.40   4.00       ATOM   2752   HA   CYS   170S   −15.908   21.666   22.324   1.00   0.00   0.05   0.00   0.00       ATOM   2753   C   CYS   170S   −15.820   23.321   23.623   1.00   0.00   0.39   9.82   4.00       ATOM   2754   O   CYS   170S   −16.194   24.320   23.012   1.00   0.00   −0.39   8.17   −17.40       ATOM   2755   CB   CYS   170S   −17.882   22.085   22.955   1.00   0.00   −0.04   12.77   4.00       ATOM   2756   HB1   CYS   170S   −18.366   22.571   23.801   1.00   0.00   0.05   0.00   0.00       ATOM   2757   HB2   CYS   170S   −18.286   21.083   22.804   1.00   0.00   0.05   0.00   0.00       ATOM   2758   SG   CYS   170S   −18.255   23.060   21.470   1.00   0.00   −0.25   19.93   6.40       ATOM   2759   HG   CYS   170S   −17.668   24.261   21.564   1.00   0.00   0.19   0.00   0.00       ATOM   2760   N   GLY   171   −14.901   23.406   24.606   1.00   0.00   −0.650   9.00   −17.40       ATOM   2761   HN   GLY   171   −14.580   22.536   25.054   1.00   0.00   0.440   0.00   0.00       ATOM   2762   CA   GLY   171   −14.350   24.650   25.056   1.00   0.00   0.105   9.40   4.00       ATOM   2763   HA1   GLY   171   −13.852   24.511   26.016   1.00   0.00   0.053   0.00   0.00       ATOM   2764   HA2   GLY   171   −15.143   25.388   25.171   1.00   0.00   0.053   0.00   0.00       ATOM   2765   C   GLY   171   −13.358   25.155   24.065   1.00   0.00   0.396   9.82   4.00       ATOM   2766   O   GLY   171   −13.200   26.360   23.877   1.00   0.00   −0.396   8.17   −17.40       ATOM   2767   N   MET   172   −12.659   24.221   23.404   1.00   0.00   −0.650   9.00   −17.40       ATOM   2768   HN   MET   172   −12.912   23.229   23.521   1.00   0.00   0.440   0.00   0.00       ATOM   2769   CA   MET   172   −11.570   24.563   22.540   1.00   0.00   0.158   9.40   4.00       ATOM   2770   HA   MET   172   −10.842   25.185   23.060   1.00   0.00   0.053   0.00   0.00       ATOM   2771   C   MET   172   −12.054   25.317   21.348   1.00   0.00   0.396   9.82   4.00       ATOM   2772   O   MET   172   −11.242   25.901   20.632   1.00   0.00   −0.396   8.17   −17.40       ATOM   2773   CB   MET   172   −10.732   23.369   22.054   1.00   0.00   −0.106   12.77   4.00       ATOM   2774   HB1   MET   172   −11.247   22.819   21.266   1.00   0.00   0.053   0.00   0.00       ATOM   2775   HB2   MET   172   −10.531   22.671   22.866   1.00   0.00   0.053   0.00   0.00       ATOM   2776   CG   MET   172   −9.383   23.830   21.493   1.00   0.00   −0.041   12.77   4.00       ATOM   2777   HG1   MET   172   −8.918   24.485   22.229   1.00   0.00   0.053   0.00   0.00       ATOM   2778   HG2   MET   172   −9.570   24.362   20.560   1.00   0.00   0.053   0.00   0.00       ATOM   2779   SD   MET   172   −8.192   22.508   21.125   1.00   0.00   −0.130   16.39   −6.40       ATOM   2780   CE   MET   172   −9.038   21.971   19.612   1.00   0.00   −0.094   16.15   4.00       ATOM   2781   HE1   MET   172   −8.494   21.137   19.167   1.00   0.00   0.053   0.00   0.00       ATOM   2782   HE2   MET   172   −10.052   21.654   19.855   1.00   0.00   0.053   0.00   0.00       ATOM   2783   HE3   MET   172   −9.076   22.798   18.903   1.00   0.00   0.053   0.00   0.00       ATOM   2784   N   ASP   173P   −13.382   25.324   21.113   1.00   0.00   −0.650   9.00   −17.40       ATOM   2785   HN   ASP   173P   −14.003   24.872   21.798   1.00   0.00   0.440   0.00   0.00       ATOM   2786   CA   ASP   173P   −13.971   25.932   19.951   1.00   0.00   0.158   9.40   4.00       ATOM   2787   HA   ASP   173P   −13.770   25.330   19.064   1.00   0.00   0.053   0.00   0.00       ATOM   2788   C   ASP   173P   −13.406   27.300   19.735   1.00   0.00   0.396   9.82   4.00       ATOM   2789   O   ASP   173P   −13.226   27.693   18.584   1.00   0.00   −0.396   8.17   −17.40       ATOM   2790   CB   ASP   173P   −15.498   26.087   20.039   1.00   0.00   −0.336   12.77   4.00       ATOM   2791   HB1   ASP   173P   −15.819   26.766   19.249   1.00   0.00   0.053   0.00   0.00       ATOM   2792   HB2   ASP   173P   −15.744   26.494   21.019   1.00   0.00   0.053   0.00   0.00       ATOM   2793   CG   ASP   173P   −16.128   24.717   19.855   1.00   0.00   0.297   9.82   4.00       ATOM   2794   OD1   ASP   173P   −15.487   23.703   20.243   1.00   0.00   −0.534   6.17   −18.95       ATOM   2795   OD2   ASP   173P   −17.268   24.673   19.320   1.00   0.00   −0.534   8.17   −18.95       ATOM   2796   N   PHE   174   −13.123   28.067   20.811   1.00   0.00   −0.650   9.00   −17.40       ATOM   2797   HN   PHE   174   −13.337   27.733   21.761   1.00   0.00   0.440   0.00   0.00       ATOM   2798   CA   PHE   174   −12.518   29.357   20.609   1.00   0.00   0.158   9.40   4.00       ATOM   2799   HA   PHE   174   −13.239   29.962   20.060   1.00   0.00   0.053   0.00   0.00       ATOM   2800   C   PHE   174   −11.264   29.130   19.822   1.00   0.00   0.396   9.82   4.00       ATOM   2801   O   PHE   174   −10.409   28.321   20.179   1.00   0.00   −0.396   8.17   −17.40       ATOM   2802   CB   PHE   174   −12.147   30.086   21.912   1.00   0.00   −0.106   12.77   4.00       ATOM   2803   HB1   PHE   174   −11.547   30.955   21.641   1.00   0.00   0.053   0.00   0.00       ATOM   2804   HB2   PHE   174   −11.579   29.387   22.527   1.00   0.00   0.053   0.00   0.00       ATOM   2805   CG   PHE   174   −13.418   30.488   22.577   1.00   0.00   0.000   7.26   0.60       ATOM   2806   CD1   PHE   174   −14.124   29.587   23.339   1.00   0.00   −0.127   10.80   0.60       ATOM   2807   HD1   PHE   174   −13.750   28.569   23.456   1.00   0.00   0.127   0.00   0.00       ATOM   2808   CD2   PHE   174   −13.903   31.770   22.442   1.00   0.00   −0.127   10.80   0.60       ATOM   2809   HD2   PHE   174   −13.352   32.494   21.842   1.00   0.00   0.127   0.00   0.00       ATOM   2810   CE1   PHE   174   −15.297   29.956   23.955   1.00   0.00   −0.127   10.80   0.60       ATOM   2811   HE1   PHE   174   −15.848   29.232   24.555   1.00   0.00   0.127   0.00   0.00       ATOM   2812   CE2   PHE   174   −15.075   32.145   23.056   1.00   0.00   −0.127   10.80   0.60       ATOM   2813   HE2   PHE   174   −15.449   33.162   22.941   1.00   0.00   0.127   0.00   0.00       ATOM   2814   CZ   PHE   174   −15.774   31.237   23.814   1.00   0.00   −0.127   10.80   0.60       ATOM   2815   HZ   PHE   174   −16.703   31.531   24.301   1.00   0.00   0.127   0.00   0.00       ATOM   2816   N   PRO   175   −11.189   29.818   18.719   1.00   0.00   −0.422   9.00   −17.40       ATOM   2817   CA   PRO   175   −10.109   29.642   17.784   1.00   0.00   0.158   9.40   4.00       ATOM   2818   HA   PRO   175   −9.859   28.581   17.750   1.00   0.00   0.053   0.00   0.00       ATOM   2819   CD   PRO   175   −12.386   30.341   18.081   1.00   0.00   0.105   12.77   4.00       ATOM   2820   HD1   PRO   175   −12.761   31.093   18.775   1.00   0.00   0.053   0.00   0.00       ATOM   2821   HD2   PRO   175   −13.040   29.475   17.972   1.00   0.00   0.053   0.00   0.00       ATOM   2822   C   PRO   175   −8.858   30.384   18.116   1.00   0.00   0.396   9.82   4.00       ATOM   2823   O   PRO   175   −8.906   31.353   18.872   1.00   0.00   −0.396   8.17   −17.40       ATOM   2824   CB   PRO   175   −10.664   30.055   16.419   1.00   0.00   −0.106   12.77   4.00       ATOM   2825   HB1   PRO   175   −10.904   29.113   15.924   1.00   0.00   0.053   0.00   0.00       ATOM   2826   HB2   PRO   175   −9.850   30.606   15.947   1.00   0.00   0.053   0.00   0.00       ATOM   2827   CG   PRO   175   −11.893   30.918   16.747   1.00   0.00   −0.106   12.77   4.00       ATOM   2828   HG1   PRO   175   −12.649   30.834   15.966   1.00   0.00   0.053   0.00   0.00       ATOM   2829   HG2   PRO   175   −11.619   31.969   16.837   1.00   0.00   0.053   0.00   0.00       ATOM   2830   N   ILE   176   −7.723   29.924   17.553   1.00   0.00   −0.650   9.00   −17.40       ATOM   2831   HN   ILE   176   −7.758   29.055   17.000   1.00   0.00   0.440   0.00   0.00       ATOM   2832   CA   ILE   176   −6.472   30.601   17.697   1.00   0.00   0.158   9.40   4.00       ATOM   2833   HA   ILE   176   −6.611   31.589   18.135   1.00   0.00   0.053   0.00   0.00       ATOM   2834   C   ILE   176   −5.953   30.685   16.291   1.00   0.00   0.396   9.82   4.00       ATOM   2835   O   ILE   176   −6.123   29.750   15.510   1.00   0.00   −0.396   8.17   −17.40       ATOM   2836   CB   ILE   176   −5.490   29.845   18.552   1.00   0.00   −0.053   9.40   4.00       ATOM   2837   HB   ILE   176   −6.012   29.473   19.433   1.00   0.00   0.053   0.00   0.00       ATOM   2838   CG1   ILE   176   −4.423   30.787   19.136   1.00   0.00   −0.106   12.77   4.00       ATOM   2839   HG1   ILE   176   −3.737   30.192   19.739   1.00   0.00   0.053   0.00   0.00       ATOM   2840   HG1   ILE   176   −4.927   31.534   19.748   1.00   0.00   0.053   0.00   0.00       ATOM   2841   CG2   ILE   176   −4.926   28.675   17.730   1.00   0.00   −0.159   16.15   4.00       ATOM   2842   HG2   ILE   176   −4.212   28.116   18.335   1.00   0.00   0.053   0.00   0.00       ATOM   2843   HG2   ILE   176   −5.740   28.016   17.428   1.00   0.00   0.053   0.00   0.00       ATOM   2844   HG2   ILE   176   −4.425   29.061   16.842   1.00   0.00   0.053   0.00   0.00       ATOM   2845   CD1   ILE   176   −3.593   31.530   18.098   1.00   0.00   −0.159   16.15   4.00       ATOM   2846   HD1   ILE   176   −2.868   32.169   18.601   1.00   0.00   0.053   0.00   0.00       ATOM   2847   HD1   ILE   176   −3.067   30.810   17.469   1.00   0.00   0.053   0.00   0.00       ATOM   2848   HD1   ILE   176   −4.248   32.142   17.478   1.00   0.00   0.053   0.00   0.00       ATOM   2849   N   LYS   177S   −5.347   31.823   15.908   1.00   0.00   −0.650   9.00   −17.40       ATOM   2850   HN   LYS   177S   −5.200   32.580   16.590   1.00   0.00   0.440   0.00   0.00       ATOM   2851   CA   LYS   177S   −4.903   31.988   14.553   1.00   0.00   0.158   9.40   4.00       ATOM   2852   HA   LYS   177S   −5.712   31.793   13.848   1.00   0.00   0.053   0.00   0.00       ATOM   2853   C   LYS   177S   −3.783   31.047   14.235   1.00   0.00   0.396   9.82   4.00       ATOM   2854   O   LYS   177S   −3.774   30.419   13.177   1.00   0.00   −0.396   8.17   −17.40       ATOM   2855   CB   LYS   177S   −4.406   33.413   14.242   1.00   0.00   −0.106   12.77   4.00       ATOM   2856   HB1   LYS   177S   −5.210   34.110   14.473   1.00   0.00   0.053   0.00   0.00       ATOM   2857   HB2   LYS   177S   −4.147   33.458   13.184   1.00   0.00   0.053   0.00   0.00       ATOM   2858   CG   LYS   177S   −3.173   33.857   15.034   1.00   0.00   −0.106   12.77   4.00       ATOM   2859   HG1   LYS   177S   −2.845   34.821   14.645   1.00   0.00   0.053   0.00   0.00       ATOM   2860   HG2   LYS   177S   −2.393   33.106   14.903   1.00   0.00   0.053   0.00   0.00       ATOM   2861   CD   LYS   177S   −3.416   34.019   16.535   1.00   0.00   −0.106   12.77   4.00       ATOM   2862   HD1   LYS   177S   −3.754   33.104   17.021   1.00   0.00   0.053   0.00   0.00       ATOM   2863   HD2   LYS   177S   −4.172   34.766   16.774   1.00   0.00   0.053   0.00   0.00       ATOM   2864   CE   LYS   177S   −2.169   34.448   17.312   1.00   0.00   0.099   12.77   4.00       ATOM   2865   HE1   LYS   177S   −1.789   35.392   16.921   1.00   0.00   0.053   0.00   0.00       ATOM   2866   HE2   LYS   177S   −1.390   33.691   17.219   1.00   0.00   0.053   0.00   0.00       ATOM   2867   NZ   LYS   177S   −2.496   34.622   18.745   1.00   0.00   −0.045   13.25   −39.20       ATOM   2868   HZ1   LYS   177S   −1.650   34.910   19.258   1.00   0.00   0.280   0.00   0.00       ATOM   2869   HZ2   LYS   177S   −3.222   35.345   18.846   1.00   0.00   0.280   0.00   0.00       ATOM   2870   HZ3   LYS   177S   −2.843   33.731   19.129   1.00   0.00   0.280   0.00   0.00       ATOM   2871   N   THR   178   −2.806   30.913   15.149   1.00   0.00   −0.650   9.00   −17.40       ATOM   2872   HN   THR   178   −2.891   31.372   16.067   1.00   0.00   0.440   0.00   0.00       ATOM   2873   CA   THR   178   −1.645   30.130   14.843   1.00   0.00   0.158   9.40   4.00       ATOM   2874   HA   THR   178   −1.929   29.404   14.081   1.00   0.00   0.053   0.00   0.00       ATOM   2875   C   THR   178   −1.211   29.451   16.109   1.00   0.00   0.396   9.82   4.00       ATOM   2876   O   THR   178   −1.683   29.790   17.192   1.00   0.00   −0.396   8.17   −17.40       ATOM   2877   CB   THR   178   −0.528   31.027   14.375   1.00   0.00   0.060   9.40   4.00       ATOM   2878   HB   THR   178   −0.263   31.754   15.142   1.00   0.00   0.053   0.00   0.00       ATOM   2879   OG1   THR   178   −0.948   31.751   13.228   1.00   0.00   −0.537   11.04   −17.40       ATOM   2880   HG1   THR   178   −0.554   32.702   13.258   1.00   0.00   0.424   0.00   0.00       ATOM   2881   CG2   THR   178   0.729   30.213   14.044   1.00   0.00   −0.159   16.15   4.00       ATOM   2882   HG2   THR   178   1.519   30.884   13.708   1.00   0.00   0.053   0.00   0.00       ATOM   2883   HG2   THR   178   1.060   29.677   14.933   1.00   0.00   0.053   0.00   0.00       ATOM   2884   HG2   THR   178   0.501   29.497   13.253   1.00   0.00   0.053   0.00   0.00       ATOM   2885   N   ASN   179   −0.299   28.462   15.992   1.00   0.00   −0.650   9.00   −17.40       ATOM   2886   HN   ASN   179   0.019   28.200   15.047   1.00   0.00   0.440   0.00   0.00       ATOM   2887   CA   ASN   179   0.251   27.755   17.115   1.00   0.00   0.158   9.40   4.00       ATOM   2888   HA   ASN   179   0.792   26.872   16.773   1.00   0.00   0.053   0.00   0.00       ATOM   2889   C   ASN   179   −0.843   27.323   18.036   1.00   0.00   0.396   9.82   4.00       ATOM   2890   O   ASN   179   −1.029   27.886   19.112   1.00   0.00   −0.396   8.17   −17.40       ATOM   2891   CB   ASN   179   1.265   28.587   17.922   1.00   0.00   −0.106   12.77   4.00       ATOM   2892   HB1   ASN   179   1.523   28.031   18.823   1.00   0.00   0.053   0.00   0.00       ATOM   2893   HB2   ASN   179   0.799   29.539   18.177   1.00   0.00   0.053   0.00   0.00       ATOM   2894   CG   ASN   179   2.499   28.808   17.056   1.00   0.00   0.396   9.82   4.00       ATOM   2895   OD1   ASN   179   2.738   28.084   16.091   1.00   0.00   −0.396   8.17   −17.40       ATOM   2896   ND2   ASN   179   3.312   29.838   17.413   1.00   0.00   −0.879   13.25   −17.40       ATOM   2897   HD2   ASN   179   3.076   30.421   18.228   1.00   0.00   0.440   0.00   0.00       ATOM   2898   HD2   ASN   179   4.163   30.034   16.867   1.00   0.00   0.440   0.00   0.00       ATOM   2899   N   LEU   180   −1.607   26.302   17.614   1.00   0.00   −0.650   9.00   −17.40       ATOM   2900   HN   LEU   180   −1.408   25.882   16.694   1.00   0.00   0.440   0.00   0.00       ATOM   2901   CA   LEU   180   −2.687   25.775   18.394   1.00   0.00   0.158   9.40   4.00       ATOM   2902   HA   LEU   180   −3.325   26.602   18.704   1.00   0.00   0.053   0.00   0.00       ATOM   2903   C   LEU   180   −2.112   25.077   19.594   1.00   0.00   0.396   9.82   4.00       ATOM   2904   O   LEU   180   −2.776   24.939   20.620   1.00   0.00   −0.396   8.17   −17.40       ATOM   2905   CB   LEU   180   −3.587   24.807   17.613   1.00   0.00   −0.106   12.77   4.00       ATOM   2906   HB1   LEU   180   −3.072   23.890   17.325   1.00   0.00   0.053   0.00   0.00       ATOM   2907   HB2   LEU   180   −3.969   25.237   16.687   1.00   0.00   0.053   0.00   0.00       ATOM   2908   CG   LEU   180   −4.824   24.363   18.414   1.00   0.00   −0.053   9.40   4.00       ATOM   2909   HG   LEU   180   −4.537   23.819   19.314   1.00   0.00   0.053   0.00   0.00       ATOM   2910   CD1   LEU   180   −5.670   25.572   18.848   1.00   0.00   −0.159   16.15   4.00       ATOM   2911   HD1   LEU   180   −6.536   25.226   19.411   1.00   0.00   0.053   0.00   0.00       ATOM   2912   HD1   LEU   180   −5.068   26.230   19.474   1.00   0.00   0.053   0.00   0.00       ATOM   2913   HD1   LEU   180   −6.005   26.117   17.965   1.00   0.00   0.053   0.00   0.00       ATOM   2914   CD2   LEU   180   −5.655   23.340   17.626   1.00   0.00   −0.159   16.15   4.00       ATOM   2915   HD2   LEU   180   −6.522   23.044   18.215   1.00   0.00   0.053   0.00   0.00       ATOM   2916   HD2   LEU   180   −5.988   23.786   16.689   1.00   0.00   0.053   0.00   0.00       ATOM   2917   HD2   LEU   180   −5.044   22.462   17.412   1.00   0.00   0.053   0.00   0.00       ATOM   2918   N   GLU   181   −0.839   24.642   19.490   1.00   0.00   −0.650   9.00   −17.40       ATOM   2919   HN   GLU   181   −0.337   24.850   18.615   1.00   0.00   0.440   0.00   0.00       ATOM   2920   CA   GLU   181   −0.125   23.909   20.506   1.00   0.00   0.158   9.40   4.00       ATOM   2921   HA   GLU   181   −0.633   22.961   20.682   1.00   0.00   0.053   0.00   0.00       ATOM   2922   C   GLU   181   −0.102   24.718   21.764   1.00   0.00   0.396   9.82   4.00       ATOM   2923   O   GLU   181   0.136   24.185   22.847   1.00   0.00   −0.396   8.17   −17.40       ATOM   2924   CB   GLU   181   1.340   23.602   20.144   1.00   0.00   −0.106   12.77   4.00       ATOM   2925   HB1   GLU   181   1.860   24.547   19.991   1.00   0.00   0.053   0.00   0.00       ATOM   2926   HB2   GLU   181   1.349   23.007   19.230   1.00   0.00   0.053   0.00   0.00       ATOM   2927   CG   GLU   181   2.101   22.819   21.217   1.00   0.00   −0.106   12.77   4.00       ATOM   2928   HG1   GLU   181   2.187   21.777   20.906   1.00   0.00   0.053   0.00   0.00       ATOM   2929   HG2   GLU   181   1.554   22.878   22.158   1.00   0.00   0.053   0.00   0.00       ATOM   2930   CD   GLU   181   3.486   23.422   21.387   1.00   0.00   0.399   9.82   4.00       ATOM   2931   OE1   GLU   181   3.757   23.995   22.476   1.00   0.00   −0.396   8.17   −18.95       ATOM   2932   OE2   GLU   181   4.293   23.313   20.426   1.00   0.00   −0.427   8.17   −18.95       ATOM   2934   N   ILE   182   −0.367   26.033   21.654   1.00   0.00   −0.650   9.00   −17.40       ATOM   2935   HN   ILE   182   −0.584   26.403   20.717   1.00   0.00   0.440   0.00   0.00       ATOM   2936   CA   ILE   182   −0.366   26.955   22.758   1.00   0.00   0.158   9.40   4.00       ATOM   2937   HA   ILE   182   0.651   27.033   23.140   1.00   0.00   0.053   0.00   0.00       ATOM   2938   C   ILE   182   −1.287   26.425   23.820   1.00   0.00   0.396   9.82   4.00       ATOM   2939   O   ILE   182   −1.167   26.786   24.989   1.00   0.00   −0.396   8.17   −17.40       ATOM   2940   CB   ILE   182   −0.835   28.333   22.374   1.00   0.00   −0.053   9.40   4.00       ATOM   2941   HB   ILE   182   −1.794   28.243   21.864   1.00   0.00   0.053   0.00   0.00       ATOM   2942   CG1   ILE   182   0.131   28.957   21.354   1.00   0.00   −0.106   12.77   4.00       ATOM   2943   HG1   ILE   182   −0.173   29.949   21.020   1.00   0.00   0.053   0.00   0.00       ATOM   2944   HG1   ILE   182   0.238   28.367   20.443   1.00   0.00   0.053   0.00   0.00       ATOM   2945   CG2   ILE   182   −0.985   29.174   23.654   1.00   0.00   −0.159   16.15   4.00       ATOM   2946   HG2   ILE   182   −1.324   30.176   23.393   1.00   0.00   0.053   0.00   0.00       ATOM   2947   HG2   ILE   182   −1.714   28.704   24.314   1.00   0.00   0.053   0.00   0.00       ATOM   2948   HG2   ILE   182   −0.022   29.237   24.162   1.00   0.00   0.053   0.00   0.00       ATOM   2949   CD1   ILE   182   1.551   29.131   21.891   1.00   0.00   −0.159   16.15   4.00       ATOM   2950   HD1   ILE   182   2.179   29.576   21.119   1.00   0.00   0.053   0.00   0.00       ATOM   2951   HD1   ILE   182   1.532   29.782   22.764   1.00   0.00   0.053   0.00   0.00       ATOM   2952   HD1   ILE   182   1.955   28.158   22.172   1.00   0.00   0.053   0.00   0.00       ATOM   2953   N   VAL   183   −2.205   25.511   23.445   1.00   0.00   −0.650   9.00   −17.40       ATOM   2954   HN   VAL   183   −2.224   25.244   22.450   1.00   0.00   0.440   0.00   0.00       ATOM   2955   CA   VAL   183   −3.160   24.876   24.315   1.00   0.00   0.158   9.40   4.00       ATOM   2956   HA   VAL   183   −3.882   25.625   24.637   1.00   0.00   0.053   0.00   0.00       ATOM   2957   C   VAL   183   −2.424   24.313   25.494   1.00   0.00   0.396   9.82   4.00       ATOM   2958   O   VAL   183   −3.009   24.099   26.554   1.00   0.00   −0.396   8.17   −17.40       ATOM   2959   CB   VAL   183   −3.853   23.725   23.648   1.00   0.00   −0.053   9.40   4.00       ATOM   2960   HB   VAL   183   −4.439   24.116   22.816   1.00   0.00   0.053   0.00   0.00       ATOM   2961   CG1   VAL   183   −2.780   22.745   23.143   1.00   0.00   −0.159   16.15   4.00       ATOM   2962   HG1   VAL   183   −3.261   21.898   22.653   1.00   0.00   0.053   0.00   0.00       ATOM   2963   HG1   VAL   183   −2.129   23.253   22.431   1.00   0.00   0.053   0.00   0.00       ATOM   2964   HG1   VAL   183   −2.187   22.388   23.985   1.00   0.00   0.053   0.00   0.00       ATOM   2965   CG2   VAL   183   −4.817   23.078   24.657   1.00   0.00   −0.159   16.15   4.00       ATOM   2966   HG2   VAL   183   −5.328   22.238   24.185   1.00   0.00   0.053   0.00   0.00       ATOM   2967   HG2   VAL   183   −4.254   22.721   25.520   1.00   0.00   0.053   0.00   0.00       ATOM   2968   HG2   VAL   183   −5.552   23.814   24.981   1.00   0.00   0.053   0.00   0.00       ATOM   2969   N   ARG   184G   −1.112   24.071   25.337   1.00   0.00   −0.650   9.00   −17.40       ATOM   2970   HN   ARG   184G   −0.681   24.289   24.427   1.00   0.00   0.440   0.00   0.00       ATOM   2971   CA   ARG   184G   −0.282   23.526   26.366   1.00   0.00   0.158   9.40   4.00       ATOM   2972   HA   ARG   184G   −0.587   22.492   26.527   1.00   0.00   0.053   0.00   0.00       ATOM   2973   C   ARG   184G   −0.486   24.349   27.602   1.00   0.00   0.396   9.82   4.00       ATOM   2974   O   ARG   184G   −0.357   23.827   28.708   1.00   0.00   −0.396   8.17   −17.40       ATOM   2975   CB   ARG   184G   1.212   23.628   26.013   1.00   0.00   −0.106   12.77   4.00       ATOM   2976   HB1   ARG   184G   1.500   24.678   26.038   1.00   0.00   0.053   0.00   0.00       ATOM   2977   HB2   ARG   184G   1.358   23.215   25.015   1.00   0.00   0.053   0.00   0.00       ATOM   2978   CG   ARG   184G   2.129   22.869   26.972   1.00   0.00   −0.106   12.77   4.00       ATOM   2979   HG1   ARG   184G   1.815   22.946   28.013   1.00   0.00   0.053   0.00   0.00       ATOM   2980   HG2   ARG   184G   3.159   23.223   26.947   1.00   0.00   0.053   0.00   0.00       ATOM   2981   CD   ARG   184G   2.200   21.372   26.673   1.00   0.00   0.374   12.77   4.00       ATOM   2982   HD1   ARG   184G   1.225   21.075   26.284   1.00   0.00   0.053   0.00   0.00       ATOM   2983   HD2   ARG   184G   2.430   20.867   27.611   1.00   0.00   0.053   0.00   0.00       ATOM   2984   NE   ARG   184G   3.279   21.177   25.663   1.00   0.00   −0.819   9.00   −24.67       ATOM   2985   HE   ARG   184G   4.226   20.913   25.970   1.00   0.00   0.407   0.00   0.00       ATOM   2986   CZ   ARG   184G   3.019   21.346   24.333   1.00   0.00   0.796   6.95   4.00       ATOM   2987   NH1   ARG   184G   1.770   21.709   23.920   1.00   0.00   −0.746   9.00   −24.67       ATOM   2988   HH1   ARG   184G   1.576   21.835   22.916   1.00   0.00   0.407   0.00   0.00       ATOM   2989   HH1   ARG   184G   1.021   21.855   24.611   1.00   0.00   0.407   0.00   0.00       ATOM   2990   NH2   ARG   184G   4.012   21.157   23.416   1.00   0.00   −0.746   9.00   −24.67       ATOM   2991   HH2   ARG   184G   3.817   21.284   22.412   1.00   0.00   0.407   0.00   0.00       ATOM   2992   HH2   ARG   184G   4.956   20.887   23.727   1.00   0.00   0.407   0.00   0.00       ATOM   2993   N   LYS   185S   −0.786   25.658   27.444   1.00   0.00   −0.650   9.00   −17.40       ATOM   2994   HN   LYS   185S   −0.867   26.039   26.490   1.00   0.00   0.440   0.00   0.00       ATOM   2995   CA   LYS   185S   −0.995   26.535   28.567   1.00   0.00   0.158   9.40   4.00       ATOM   2996   HA   LYS   185S   −0.040   26.709   29.064   1.00   0.00   0.053   0.00   0.00       ATOM   2997   C   LYS   185S   −1.955   25.890   29.519   1.00   0.00   0.396   9.82   4.00       ATOM   2998   O   LYS   185S   −2.830   25.122   29.122   1.00   0.00   −0.396   8.17   −17.40       ATOM   2999   CB   LYS   185S   −1.576   27.912   28.202   1.00   0.00   −0.106   12.77   4.00       ATOM   3000   HB1   LYS   185S   −1.038   28.407   27.393   1.00   0.00   0.053   0.00   0.00       ATOM   3001   HB2   LYS   185S   −1.565   28.619   29.031   1.00   0.00   0.053   0.00   0.00       ATOM   3002   CG   LYS   185S   −3.033   27.853   27.741   1.00   0.00   −0.106   12.77   4.00       ATOM   3003   HG1   LYS   185S   −3.659   27.211   28.360   1.00   0.00   0.053   0.00   0.00       ATOM   3004   HG2   LYS   185S   −3.153   27.473   26.726   1.00   0.00   0.053   0.00   0.00       ATOM   3005   CD   LYS   185S   −3.730   29.215   27.743   1.00   0.00   −0.106   12.77   4.00       ATOM   3006   HD1   LYS   1855   −3.260   29.947   27.085   1.00   0.00   0.053   0.00   0.00       ATOM   3007   HD2   LYS   185S   −3.755   29.691   28.723   1.00   0.00   0.053   0.00   0.00       ATOM   3008   CE   LYS   185S   −5.191   29.157   27.292   1.00   0.00   0.099   12.77   4.00       ATOM   3009   HE1   LYS   185S   −5.740   28.438   27.900   1.00   0.00   0.053   0.00   0.00       ATOM   3010   HE2   LYS   185S   −5.247   28.851   26.247   1.00   0.00   0.053   0.00   0.00       ATOM   3011   NZ   LYS   185S   −5.819   30.489   27.437   1.00   0.00   −0.045   13.25   −39.20       ATOM   3012   HZ1   LYS   185S   −6.801   30.441   27.131   1.00   0.00   0.280   0.00   0.00       ATOM   3013   HZ2   LYS   185S   −5.780   30.781   28.423   1.00   0.00   0.280   0.00   0.00       ATOM   3014   HZ3   LYS   185S   −5.312   31.172   26.856   1.00   0.00   0.280   0.00   0.00       ATOM   3015   N   LEU   186   −1.789   26.195   30.820   1.00   0.00   −0.650   9.00   −17.40       ATOM   3016   HN   LEU   186   −1.080   26.898   31.073   1.00   0.00   0.440   0.00   0.00       ATOM   3017   CA   LEU   186   −2.553   25.586   31.869   1.00   0.00   0.158   9.40   4.00       ATOM   3018   HA   LEU   186   −2.500   24.498   31.827   1.00   0.00   0.053   0.00   0.00       ATOM   3019   C   LEU   186   −3.999   25.960   31.790   1.00   0.00   0.396   9.82   4.00       ATOM   3020   O   LEU   186   −4.865   25.128   32.053   1.00   0.00   −0.396   8.17   −17.40       ATOM   3021   CB   LEU   186   −2.010   25.914   33.278   1.00   0.00   −0.106   12.77   4.00       ATOM   3022   HB1   LEU   186   −0.955   25.639   33.300   1.00   0.00   0.053   0.00   0.00       ATOM   3023   HB2   LEU   186   −2.582   25.331   33.999   1.00   0.00   0.053   0.00   0.00       ATOM   3024   CG   LEU   186   −2.099   27.390   33.721   1.00   0.00   −0.053   9.40   4.00       ATOM   3025   HG   LEU   186   −1.748   28.072   32.946   1.00   0.00   0.053   0.00   0.00       ATOM   3026   CD1   LEU   186   −3.539   27.806   34.058   1.00   0.00   −0.159   16.15   4.00       ATOM   3027   HD1   LEU   186   −3.553   28.851   34.364   1.00   0.00   0.053   0.00   0.00       ATOM   3028   HD1   LEU   186   −4.170   27.677   33.178   1.00   0.00   0.053   0.00   0.00       ATOM   3029   HD1   LEU   186   −3.916   27.184   34.870   1.00   0.00   0.053   0.00   0.00       ATOM   3030   CD2   LEU   186   −1.117   27.682   34.867   1.00   0.00   −0.159   16.15   4.00       ATOM   3031   HD2   LEU   186   −1.200   28.728   35.159   1.00   0.00   0.053   0.00   0.00       ATOM   3032   HD2   LEU   186   −1.354   27.046   35.720   1.00   0.00   0.053   0.00   0.00       ATOM   3033   HD2   LEU   186   −0.099   27.478   34.534   1.00   0.00   0.053   0.00   0.00       ATOM   3034   N   LYS   187S   −4.314   27.212   31.415   1.00   0.00   −0.650   9.00   −17.40       ATOM   3035   HN   LYS   187S   −3.583   27.870   31.109   1.00   0.00   0.440   0.00   0.00       ATOM   3036   CA   LYS   187S   −5.691   27.609   31.450   1.00   0.00   0.158   9.40   4.00       ATOM   3037   HA   LYS   187S   −6.076   27.516   32.465   1.00   0.00   0.053   0.00   0.00       ATOM   3038   C   LYS   187S   −6.494   26.734   30.539   1.00   0.00   0.396   9.82   4.00       ATOM   3039   O   LYS   187S   −7.522   26.189   30.940   1.00   0.00   −0.396   8.17   −17.40       ATOM   3040   CB   LYS   187S   −5.892   29.077   31.037   1.00   0.00   −0.106   12.77   4.00       ATOM   3041   HB1   LYS   187S   −6.942   29.329   30.893   1.00   0.00   0.053   0.00   0.00       ATOM   3042   HB2   LYS   187S   −5.388   29.319   30.101   1.00   0.00   0.053   0.00   0.00       ATOM   3043   CG   LYS   187S   −5.353   30.059   32.082   1.00   0.00   −0.106   12.77   4.00       ATOM   3044   HG1   LYS   187S   −4.362   29.721   32.388   1.00   0.00   0.053   0.00   0.00       ATOM   3045   HG2   LYS   187S   −6.037   30.064   32.930   1.00   0.00   0.053   0.00   0.00       ATOM   3046   CD   LYS   187S   −5.218   31.501   31.587   1.00   0.00   −0.106   12.77   4.00       ATOM   3047   HD1   LYS   187S   −6.156   31.922   31.225   1.00   0.00   0.053   0.00   0.00       ATOM   3048   HD2   LYS   187S   −4.514   31.609   30.761   1.00   0.00   0.053   0.00   0.00       ATOM   3049   CE   LYS   187S   −4.728   32.468   32.667   1.00   0.00   0.099   12.77   4.00       ATOM   3050   HE1   LYS   187S   −5.399   32.446   33.525   1.00   0.00   0.053   0.00   0.00       ATOM   3051   HE2   LYS   187S   −4.694   33.484   32.275   1.00   0.00   0.053   0.00   0.00       ATOM   3052   NZ   LYS   187S   −3.369   32.088   33.117   1.00   0.00   −0.045   13.25   −39.20       ATOM   3053   HZ1   LYS   187S   −3.050   32.745   33.843   1.00   0.00   0.280   0.00   0.00       ATOM   3054   HZ2   LYS   187S   −3.389   31.133   33.504   1.00   0.00   0.280   0.00   0.00       ATOM   3055   HZ3   LYS   187S   −2.720   32.120   32.317   1.00   0.00   0.280   0.00   0.00       ATOM   3056   N   LEU   188   −6.053   26.584   29.279   1.00   0.00   −0.650   9.00   −17.40       ATOM   3057   HN   LEU   188   −5.183   27.051   28.984   1.00   0.00   0.440   0.00   0.00       ATOM   3058   CA   LEU   188   −6.779   25.780   28.340   1.00   0.00   0.158   9.40   4.00       ATOM   3059   HA   LEU   188   −7.840   26.024   28.378   1.00   0.00   0.053   0.00   0.00       ATOM   3060   C   LEU   188   −6.606   24.325   28.663   1.00   0.00   0.396   9.82   4.00       ATOM   3061   O   LEU   188   −7.554   23.542   28.610   1.00   0.00   −0.396   8.17   −17.40       ATOM   3062   CB   LEU   188   −6.332   26.037   26.891   1.00   0.00   −0.106   12.77   4.00       ATOM   3063   HB1   LEU   188   −5.273   25.790   26.811   1.00   0.00   0.053   0.00   0.00       ATOM   3064   HB2   LEU   188   −6.499   27.089   26.663   1.00   0.00   0.053   0.00   0.00       ATOM   3065   CG   LEU   188   −7.085   25.206   25.837   1.00   0.00   −0.053   9.40   4.00       ATOM   3066   HG   LEU   188   −6.924   24.139   25.991   1.00   0.00   0.053   0.00   0.00       ATOM   3067   CD1   LEU   188   −8.597   25.468   25.904   1.00   0.00   −0.159   16.15   4.00       ATOM   3068   HD1   LEU   188   −9.104   24.867   25.148   1.00   0.00   0.053   0.00   0.00       ATOM   3069   HD1   LEU   188   −8.969   25.197   26.892   1.00   0.00   0.053   0.00   0.00       ATOM   3070   HD1   LEU   188   −8.791   26.524   25.719   1.00   0.00   0.053   0.00   0.00       ATOM   3071   CD2   LEU   188   −6.525   25.466   24.429   1.00   0.00   −0.159   16.15   4.00       ATOM   3072   HD2   LEU   188   −7.074   24.866   23.702   1.00   0.00   0.053   0.00   0.00       ATOM   3073   HD2   LEU   188   −6.633   26.522   24.183   1.00   0.00   0.053   0.00   0.00       ATOM   3074   HD2   LEU   188   −5.470   25.193   24.400   1.00   0.00   0.053   0.00   0.00       ATOM   3075   N   LEU   189   −5.372   23.937   29.035   1.00   0.00   −0.650   9.00   −17.40       ATOM   3076   HN   LEU   189   −4.652   24.660   29.175   1.00   0.00   0.440   0.00   0.00       ATOM   3077   CA   LEU   189   −5.011   22.564   29.246   1.00   0.00   0.158   9.40   4.00       ATOM   3078   HA   LEU   189   −5.221   21.999   28.337   1.00   0.00   0.053   0.00   0.00       ATOM   3079   C   LEU   189   −5.816   22.019   30.386   1.00   0.00   0.396   9.82   4.00       ATOM   3080   O   LEU   189   −6.394   20.937   30.294   1.00   0.00   −0.396   8.17   −17.40       ATOM   3081   CB   LEU   189   −3.507   22.448   29.568   1.00   0.00   −0.106   12.77   4.00       ATOM   3082   HB1   LEU   189   −3.361   22.734   30.609   1.00   0.00   0.053   0.00   0.00       ATOM   3083   HB2   LEU   189   −2.966   23.120   28.901   1.00   0.00   0.053   0.00   0.00       ATOM   3084   CG   LEU   189   −2.902   21.045   29.391   1.00   0.00   −0.053   9.40   4.00       ATOM   3085   HG   LEU   189   −3.005   20.698   28.362   1.00   0.00   0.053   0.00   0.00       ATOM   3086   CD1   LEU   189   −1.406   21.038   29.739   1.00   0.00   −0.159   16.15   4.00       ATOM   3087   HD1   LEU   189   −1.005   20.033   29.604   1.00   0.00   0.053   0.00   0.00       ATOM   3088   HD1   LEU   189   −0.876   21.730   29.083   1.00   0.00   0.053   0.00   0.00       ATOM   3089   HD1   LEU   189   −1.272   21.346   30.776   1.00   0.00   0.053   0.00   0.00       ATOM   3090   CD2   LEU   189   −3.699   19.980   30.143   1.00   0.00   −0.159   16.15   4.00       ATOM   3091   HD2   LEU   189   −3.236   19.004   29.990   1.00   0.00   0.053   0.00   0.00       ATOM   3092   HD2   LEU   189   −3.707   20.215   31.207   1.00   0.00   0.053   0.00   0.00       ATOM   3093   HD2   LEU   189   −4.722   19.959   29.768   1.00   0.00   0.053   0.00   0.00       ATOM   3094   N   MET   190   −5.890   22.779   31.493   1.00   0.00   −0.650   9.00   −17.40       ATOM   3095   HN   MET   190   −5.380   23.673   31.518   1.00   0.00   0.440   0.00   0.00       ATOM   3096   CA   MET   190   −6.655   22.385   32.638   1.00   0.00   0.158   9.40   4.00       ATOM   3097   HA   MET   190   −6.591   23.133   33.427   1.00   0.00   0.053   0.00   0.00       ATOM   3098   C   MET   190   −6.159   21.086   33.195   1.00   0.00   0.396   9.82   4.00       ATOM   3099   O   MET   190   −6.923   20.338   33.801   1.00   0.00   −0.396   8.17   −17.40       ATOM   3100   CB   MET   190   −8.158   22.251   32.348   1.00   0.00   −0.106   12.77   4.00       ATOM   3101   HB1   MET   190   −8.721   21.810   33.170   1.00   0.00   0.053   0.00   0.00       ATOM   3102   HB2   MET   190   −8.379   21.626   31.482   1.00   0.00   0.053   0.00   0.00       ATOM   3103   CG   MET   190   −8.845   23.588   32.063   1.00   0.00   −0.041   12.77   4.00       ATOM   3104   HG1   MET   190   −9.861   23.383   31.727   1.00   0.00   0.053   0.00   0.00       ATOM   3105   HG2   MET   190   −8.278   24.103   31.286   1.00   0.00   0.053   0.00   0.00       ATOM   3106   SD   MET   190   −8.955   24.706   33.494   1.00   0.00   −0.130   16.39   −6.40       ATOM   3107   CE   MET   190   −7.191   25.142   33.533   1.00   0.00   −0.094   16.15   4.00       ATOM   3108   HE1   MET   190   −7.006   25.838   34.351   1.00   0.00   0.053   0.00   0.00       ATOM   3109   HE2   MET   190   −6.596   24.240   33.682   1.00   0.00   0.053   0.00   0.00       ATOM   3110   HE3   MET   190   −6.910   25.609   32.588   1.00   0.00   0.053   0.00   0.00       ATOM   3111   N   GLY   191   −4.859   20.785   33.026   1.00   0.00   −0.650   9.00   −17.40       ATOM   3112   HN   GLY   191   −4.262   21.391   32.446   1.00   0.00   0.440   0.00   0.00       ATOM   3113   CA   GLY   191   −4.301   19.618   33.653   1.00   0.00   0.105   9.40   4.00       ATOM   3114   HA1   GLY   191   −4.421   19.641   34.736   1.00   0.00   0.053   0.00   0.00       ATOM   3115   HA2   GLY   191   −3.233   19.521   33.454   1.00   0.00   0.053   0.00   0.00       ATOM   3116   C   GLY   191   −4.953   18.355   33.167   1.00   0.00   0.396   9.82   4.00       ATOM   3117   O   GLY   191   −5.475   17.580   33.966   1.00   0.00   −0.396   8.17   −17.40       ATOM   3118   N   GLU   192   −4.943   18.113   31.842   1.00   0.00   −0.650   9.00   −17.40       ATOM   3119   HN   GLU   192   −4.528   18.813   31.211   1.00   0.00   0.440   0.00   0.00       ATOM   3120   CA   GLU   192   −5.492   16.910   31.279   1.00   0.00   0.158   9.40   4.00       ATOM   3121   HA   GLU   192   −6.420   16.713   31.814   1.00   0.00   0.053   0.00   0.00       ATOM   3122   C   GLU   192   −4.466   15.828   31.499   1.00   0.00   0.396   9.82   4.00       ATOM   3123   O   GLU   192   −3.362   16.141   31.940   1.00   0.00   −0.396   8.17   −17.40       ATOM   3124   CB   GLU   192   −5.751   17.029   29.769   1.00   0.00   −0.106   12.77   4.00       ATOM   3125   HB1   GLU   192   −6.245   16.148   29.358   1.00   0.00   0.053   0.00   0.00       ATOM   3126   HB2   GLU   192   −4.832   17.156   29.195   1.00   0.00   0.053   0.00   0.00       ATOM   3127   CG   GLU   192   −6.643   18.223   29.418   1.00   0.00   −0.106   12.77   4.00       ATOM   3128   HG1   GLU   192   −6.994   18.106   28.392   1.00   0.00   0.053   0.00   0.00       ATOM   3129   HG2   GLU   192   −6.056   19.136   29.514   1.00   0.00   0.053   0.00   0.00       ATOM   3130   CD   GLU   192   −7.822   18.249   30.380   1.00   0.00   0.399   9.82   4.00       ATOM   3131   OE1   GLU   192   −8.197   17.160   30.892   1.00   0.00   −0.396   8.17   −18.95       ATOM   3132   OE2   GLU   192   −8.373   19.360   30.607   1.00   0.00   −0.427   8.17   −18.95       ATOM   3134   N   ASN   193   −4.792   14.537   31.204   1.00   0.00   −0.650   9.00   −17.40       ATOM   3135   HN   ASN   193   −5.701   14.326   30.769   1.00   0.00   0.440   0.00   0.00       ATOM   3136   CA   ASN   193   −3.866   13.457   31.498   1.00   0.00   0.158   9.40   4.00       ATOM   3137   HA   ASN   193   −2.921   13.841   31.882   1.00   0.00   0.053   0.00   0.00       ATOM   3138   C   ASN   193   −3.561   12.644   30.258   1.00   0.00   0.396   9.82   4.00       ATOM   3139   O   ASN   193   −4.028   12.970   29.168   1.00   0.00   −0.396   8.17   −17.40       ATOM   3140   CB   ASN   193   −4.400   12.403   32.488   1.00   0.00   −0.106   12.77   4.00       ATOM   3141   HB1   ASN   193   −4.976   12.893   33.272   1.00   0.00   0.053   0.00   0.00       ATOM   3142   HB2   ASN   193   −3.565   11.865   32.939   1.00   0.00   0.053   0.00   0.00       ATOM   3143   CG   ASN   193   −5.300   11.407   31.748   1.00   0.00   0.396   9.82   4.00       ATOM   3144   OD1   ASN   193   −6.056   11.716   30.828   1.00   0.00   −0.396   8.17   −17.40       ATOM   3145   ND2   ASN   193   −5.203   10.118   32.170   1.00   0.00   −0.879   13.25   −17.40       ATOM   3146   HD2   ASN   193   −4.565   9.875   32.941   1.00   0.00   0.440   0.00   0.00       ATOM   3147   HD2   ASN   193   −5.767   9.384   31.718   1.00   0.00   0.440   0.00   0.00       ATOM   3148   N   ASN   194   −2.797   11.524   30.434   1.00   0.00   −0.650   9.00   −17.40       ATOM   3149   HN   ASN   194   −2.515   11.292   31.397   1.00   0.00   0.440   0.00   0.00       ATOM   3150   CA   ASN   194   −2.348   10.633   29.379   1.00   0.00   0.158   9.40   4.00       ATOM   3151   HA   ASN   194   −3.047   10.674   28.543   1.00   0.00   0.053   0.00   0.00       ATOM   3152   C   ASN   194   −2.280   9.221   29.905   1.00   0.00   0.396   9.82   4.00       ATOM   3153   O   ASN   194   −2.837   8.905   30.955   1.00   0.00   −0.396   8.17   −17.40       ATOM   3154   CB   ASN   194   −0.909   10.925   28.918   1.00   0.00   −0.106   12.77   4.00       ATOM   3155   HB1   ASN   194   −0.533   10.114   28.293   1.00   0.00   0.053   0.00   0.00       ATOM   3156   HB2   ASN   194   −0.244   11.031   29.775   1.00   0.00   0.053   0.00   0.00       ATOM   3157   CG   ASN   194   −0.855   12.213   28.111   1.00   0.00   0.396   9.82   4.00       ATOM   3158   OD1   ASN   194   −1.508   12.336   27.076   1.00   0.00   −0.396   8.17   −17.40       ATOM   3159   ND2   ASN   194   −0.045   13.196   28.587   1.00   0.00   −0.879   13.25   −17.40       ATOM   3160   HD2   ASN   194   0.484   13.050   29.458   1.00   0.00   0.440   0.00   0.00       ATOM   3161   HD2   ASN   194   0.039   14.086   28.075   1.00   0.00   0.440   0.00   0.00       ATOM   3162   N   LEU   195   −1.591   8.323   29.150   1.00   0.00   −0.650   9.00   −17.40       ATOM   3163   HN   LEU   195   −1.184   8.634   28.256   1.00   0.00   0.440   0.00   0.00       ATOM   3164   CA   LEU   195   −1.409   6.951   29.555   1.00   0.00   0.158   9.40   4.00       ATOM   3165   HA   LEU   195   −1.786   6.825   30.569   1.00   0.00   0.053   0.00   0.00       ATOM   3166   C   LEU   195   0.053   6.615   29.511   1.00   0.00   0.396   9.82   4.00       ATOM   3167   O   LEU   195   0.881   7.440   29.132   1.00   0.00   −0.396   8.17   −17.40       ATOM   3168   CB   LEU   195   −2.165   5.919   28.700   1.00   0.00   −0.106   12.77   4.00       ATOM   3169   HB1   LEU   195   −1.915   4.889   28.956   1.00   0.00   0.053   0.00   0.00       ATOM   3170   HB2   LEU   195   −1.959   6.017   27.634   1.00   0.00   0.053   0.00   0.00       ATOM   3171   CG   LEU   195   −3.695   6.026   28.842   1.00   0.00   −0.053   9.40   4.00       ATOM   3172   HG   LEU   195   −4.198   5.274   28.234   1.00   0.00   0.053   0.00   0.00       ATOM   3173   CD1   LEU   195   −4.129   5.820   30.300   1.00   0.00   −0.159   16.15   4.00       ATOM   3174   HD1   LEU   195   −5.213   5.900   30.371   1.00   0.00   0.053   0.00   0.00       ATOM   3175   HD1   LEU   195   −3.815   4.831   30.636   1.00   0.00   0.053   0.00   0.00       ATOM   3176   HD1   LEU   195   −3.666   6.581   30.928   1.00   0.00   0.053   0.00   0.00       ATOM   3177   CD2   LEU   195   −4.234   7.328   28.241   1.00   0.00   −0.159   16.15   4.00       ATOM   3178   HD2   LEU   195   −5.316   7.363   28.362   1.00   0.00   0.053   0.00   0.00       ATOM   3179   HD2   LEU   195   −3.783   8.178   28.752   1.00   0.00   0.053   0.00   0.00       ATOM   3180   HD2   LEU   195   −3.985   7.369   27.180   1.00   0.00   0.053   0.00   0.00       ATOM   3181   N   GLU   196   0.392   5.375   29.927   1.00   0.00   −0.650   9.00   −17.40       ATOM   3182   HN   GLU   196   −0.372   4.728   30.167   1.00   0.00   0.440   0.00   0.00       ATOM   3183   CA   GLU   196   1.741   4.888   30.060   1.00   0.00   0.158   9.40   4.00       ATOM   3184   HA   GLU   196   2.337   5.553   30.683   1.00   0.00   0.053   0.00   0.00       ATOM   3185   C   GLU   196   2.413   4.787   28.719   1.00   0.00   0.396   9.82   4.00       ATOM   3186   O   GLU   196   3.591   5.119   28.593   1.00   0.00   −0.396   8.17   −17.40       ATOM   3187   CB   GLU   196   1.782   3.484   30.691   1.00   0.00   −0.106   12.77   4.00       ATOM   3188   HB1   GLU   196   1.645   2.753   29.893   1.00   0.00   0.053   0.00   0.00       ATOM   3189   HB2   GLU   196   0.974   3.419   31.420   1.00   0.00   0.053   0.00   0.00       ATOM   3190   CG   GLU   196   3.078   3.123   31.418   1.00   0.00   −0.106   12.77   4.00       ATOM   3191   HG1   GLU   196   3.896   3.629   30.906   1.00   0.00   0.053   0.00   0.00       ATOM   3192   HG2   GLU   196   3.193   2.040   31.370   1.00   0.00   0.053   0.00   0.00       ATOM   3193   CD   GLU   196   2.948   3.601   32.860   1.00   0.00   0.399   9.82   4.00       ATOM   3194   OE1   GLU   196   2.274   4.642   33.079   1.00   0.00   −0.396   8.17   −18.95       ATOM   3195   OE2   GLU   196   3.521   2.932   33.761   1.00   0.00   −0.427   8.17   −18.95       ATOM   3197   N   THR   197   1.693   4.324   27.676   1.00   0.00   −0.650   9.00   −17.40       ATOM   3198   HN   THR   197   0.689   4.120   27.789   1.00   0.00   0.440   0.00   0.00       ATOM   3199   CA   THR   197   2.333   4.115   26.403   1.00   0.00   0.158   9.40   4.00       ATOM   3200   HA   THR   197   3.411   4.214   26.525   1.00   0.00   0.053   0.00   0.00       ATOM   3201   C   THR   197   1.835   5.141   25.428   1.00   0.00   0.396   9.82   4.00       ATOM   3202   O   THR   197   0.726   5.655   25.558   1.00   0.00   −0.396   8.17   −17.40       ATOM   3203   CB   THR   197   2.017   2.776   25.796   1.00   0.00   0.060   9.40   4.00       ATOM   3204   HB   THR   197   0.942   2.705   25.625   1.00   0.00   0.053   0.00   0.00       ATOM   3205   OG1   THR   197   2.410   1.735   26.675   1.00   0.00   −0.537   11.04   −17.40       ATOM   3206   HG1   THR   197   1.792   1.729   27.499   1.00   0.00   0.424   0.00   0.00       ATOM   3207   CG2   THR   197   2.767   2.638   24.459   1.00   0.00   −0.159   16.15   4.00       ATOM   3208   HG2   THR   197   2.541   1.668   24.013   1.00   0.00   0.053   0.00   0.00       ATOM   3209   HG2   TRR   197   2.451   3.430   23.781   1.00   0.00   0.053   0.00   0.00       ATOM   3210   HG2   THR   197   3.840   2.716   24.633   1.00   0.00   0.053   0.00   0.00       ATOM   3211   N   GLU   198   2.674   5.458   24.419   1.00   0.00   −0.650   9.00   −17.40       ATOM   3212   HN   GLU   198   3.576   4.964   24.369   1.00   0.00   0.440   0.00   0.00       ATOM   3213   CA   GLU   198   2.389   6.440   23.410   1.00   0.00   0.158   9.40   4.00       ATOM   3214   HA   GLU   198   1.738   7.215   23.813   1.00   0.00   0.053   0.00   0.00       ATOM   3215   C   GLU   198   1.707   5.798   22.244   1.00   0.00   0.396   9.82   4.00       ATOM   3216   O   GLU   198   2.020   4.667   21.874   1.00   0.00   −0.396   8.17   −17.40       ATOM   3217   CB   GLU   198   3.664   7.079   22.838   1.00   0.00   −0.106   12.77   4.00       ATOM   3218   HB1   GLU   198   4.295   6.286   22.435   1.00   0.00   0.053   0.00   0.00       ATOM   3219   HB2   GLU   198   4.177   7.604   23.643   1.00   0.00   0.053   0.00   0.00       ATOM   3220   CG   GLU   198   3.402   8.083   21.717   1.00   0.00   −0.106   12.77   4.00       ATOM   3221   HG1   GLU   198   2.555   7.716   21.136   1.00   0.00   0.053   0.00   0.00       ATOM   3222   HG2   GLU   198   4.303   8.140   21.107   1.00   0.00   0.053   0.00   0.00       ATOM   3223   CD   GLU   198   3.089   9.420   22.361   1.00   0.00   0.399   9.82   4.00       ATOM   3224   OE1   GLU   198   4.038   10.021   22.930   1.00   0.00   −0.396   8.17   −18.95       ATOM   3225   OE2   GLU   198   1.908   9.854   22.304   1.00   0.00   −0.427   8.17   −18.95       ATOM   3227   N   ARG   199G   0.725   6.514   21.653   1.00   0.00   −0.650   9.00   −17.40       ATOM   3228   HN   ARG   199G   0.446   7.417   22.062   1.00   0.00   0.440   0.00   0.00       ATOM   3229   CA   ARG   199G   0.060   6.048   20.470   1.00   0.00   0.158   9.40   4.00       ATOM   3230   HA   ARG   199G   −0.267   5.018   20.614   1.00   0.00   0.053   0.00   0.00       ATOM   3231   C   ARG   199G   1.011   6.109   19.292   1.00   0.00   0.396   9.82   4.00       ATOM   3232   O   ARG   199G   1.042   5.130   18.546   1.00   0.00   −0.396   8.17   −17.40       ATOM   3233   CB   ARG   199G   −1.204   6.847   20.119   1.00   0.00   −0.106   12.77   4.00       ATOM   3234   HB1   ARG   199G   −1.566   6.632   19.113   1.00   0.00   0.053   0.00   0.00       ATOM   3235   HB2   ARG   199G   −1.041   7.924   20.162   1.00   0.00   0.053   0.00   0.00       ATOM   3236   CG   ARG   199G   −2.366   6.549   21.067   1.00   0.00   −0.106   12.77   4.00       ATOM   3237   HG1   ARG   199G   −3.198   7.245   20.969   1.00   0.00   0.053   0.00   0.00       ATOM   3238   HG2   ARG   199G   −2.090   6.584   22.120   1.00   0.00   0.053   0.00   0.00       ATOM   3239   CD   ARG   199G   −2.982   5.164   20.865   1.00   0.00   0.374   12.77   4.00       ATOM   3240   HD1   ARG   199G   −3.245   5.068   19.811   1.00   0.00   0.053   0.00   0.00       ATOM   3241   HD2   ARG   199G   −3.866   5.098   21.499   1.00   0.00   0.053   0.00   0.00       ATOM   3242   NE   ARG   199G   −1.962   4.153   21.258   1.00   0.00   −0.819   9.00   −24.67       ATOM   3243   HE   ARG   199G   −1.348   3.739   20.541   1.00   0.00   0.407   0.00   0.00       ATOM   3244   CZ   ARG   199G   −1.836   3.772   22.563   1.00   0.00   0.796   6.95   4.00       ATOM   3245   NH1   ARG   199G   −2.612   4.352   23.524   1.00   0.00   −0.746   9.00   −24.67       ATOM   3246   HH1   ARG   199G   −2.515   4.063   24.507   1.00   0.00   0.407   0.00   0.00       ATOM   3247   HH1   ARG   199G   −3.294   5.078   23.265   1.00   0.00   0.407   0.00   0.00       ATOM   3248   NH2   ARG   199G   −0.938   2.804   22.911   1.00   0.00   −0.746   9.00   −24.67       ATOM   3249   HH2   ARG   199G   −0.844   2.518   23.896   1.00   0.00   0.407   0.00   0.00       ATOM   3250   HH2   ARG   199G   −0.354   2.359   22.188   1.00   0.00   0.407   0.00   0.00       ATOM   3251   N   MET   200   1.765   7.243   19.078   1.00   0.00   −0.650   9.00   −17.40       ATOM   3252   HN   MET   200   1.616   8.048   19.702   1.00   0.00   0.440   0.00   0.00       ATOM   3253   CA   MET   200   2.764   7.371   18.016   1.00   0.00   0.158   9.40   4.00       ATOM   3254   HA   MET   200   3.667   6.794   18.216   1.00   0.00   0.053   0.00   0.00       ATOM   3255   C   MET   200   3.220   8.811   17.808   1.00   0.00   0.396   9.82   4.00       ATOM   3256   O   MET   200   2.525   9.752   18.184   1.00   0.00   −0.396   8.17   −17.40       ATOM   3257   CB   MET   200   2.270   6.900   16.646   1.00   0.00   −0.106   12.77   4.00       ATOM   3258   HB1   MET   200   1.413   7.470   16.286   1.00   0.00   0.053   0.00   0.00       ATOM   3259   HB2   MET   200   1.955   5.856   16.645   1.00   0.00   0.053   0.00   0.00       ATOM   3260   CG   MET   200   3.337   7.016   15.559   1.00   0.00   −0.041   12.77   4.00       ATOM   3261   HG1   MET   200   3.769   8.015   15.612   1.00   0.00   0.053   0.00   0.00       ATOM   3262   HG2   MET   200   2.857   6.854   14.593   1.00   0.00   0.053   0.00   0.00       ATOM   3263   SD   MET   200   4.700   5.823   15.698   1.00   0.00   −0.130   16.39   −6.40       ATOM   3264   CE   MET   200   5.576   6.428   14.227   1.00   0.00   −0.094   16.15   4.00       ATOM   3265   HE1   MET   200   6.484   5.844   14.078   1.00   0.00   0.053   0.00   0.00       ATOM   3266   HE2   MET   200   4.932   6.326   13.352   1.00   0.00   0.053   0.00   0.00       ATOM   3267   HE3   MET   200   5.837   7.477   14.364   1.00   0.00   0.053   0.00   0.00       ATOM   3268   N   PRO   201   4.395   8.995   17.204   1.00   0.00   −0.422   9.00   −17.40       ATOM   3269   CA   PRO   201   4.871   10.354   16.944   1.00   0.00   0.158   9.40   4.00       ATOM   3270   HA   PRO   201   4.120   11.103   17.195   1.00   0.00   0.053   0.00   0.00       ATOM   3271   CD   PRO   201   5.465   8.197   17.788   1.00   0.00   0.105   12.77   4.00       ATOM   3272   HD1   PRO   201   5.605   7.340   17.129   1.00   0.00   0.053   0.00   0.00       ATOM   3273   HD2   PRO   201   5.124   7.904   18.781   1.00   0.00   0.053   0.00   0.00       ATOM   3274   C   PRO   201   5.227   10.559   15.486   1.00   0.00   0.396   9.82   4.00       ATOM   3275   O   PRO   201   5.295   9.570   14.763   1.00   0.00   −0.396   8.17   −17.40       ATOM   3276   CB   PRO   201   6.121   10.522   17.801   1.00   0.00   −0.106   12.77   4.00       ATOM   3277   HB1   PRO   201   5.868   10.885   18.797   1.00   0.00   0.053   0.00   0.00       ATOM   3278   HB2   PRO   201   6.812   11.234   17.352   1.00   0.00   0.053   0.00   0.00       ATOM   3279   CG   PRO   201   6.704   9.103   17.839   1.00   0.00   −0.106   12.77   4.00       ATOM   3280   HG1   PRO   201   7.281   8.943   18.749   1.00   0.00   0.053   0.00   0.00       ATOM   3281   HG2   PRO   201   7.363   8.930   16.988   1.00   0.00   0.053   0.00   0.00       ATOM   3282   N   SER   202   5.485   11.820   15.035   1.00   0.00   −0.650   9.00   −17.40       ATOM   3283   HN   SER   202   5.423   12.606   15.696   1.00   0.00   0.440   0.00   0.00       ATOM   3284   CA   SER   202   5.843   12.092   13.657   1.00   0.00   0.158   9.40   4.00       ATOM   3285   HA   SER   202   5.931   11.158   13.101   1.00   0.00   0.053   0.00   0.00       ATOM   3286   C   SER   202   7.158   12.818   13.598   1.00   0.00   0.396   9.82   4.00       ATOM   3287   O   SER   202   7.321   13.887   14.186   1.00   0.00   −0.396   8.17   −17.40       ATOM   3288   CB   SER   202   4.844   13.002   12.927   1.00   0.00   0.007   12.77   4.00       ATOM   3289   HB1   SER   202   3.840   12.580   12.989   1.00   0.00   0.053   0.00   0.00       ATOM   3290   HB2   SER   202   5.123   13.096   11.877   1.00   0.00   0.053   0.00   0.00       ATOM   3291   OG   SER   202   4.839   14.292   13.520   1.00   0.00   −0.537   11.04   −17.40       ATOM   3292   HG   SER   202   5.720   14.776   13.296   1.00   0.00   0.424   0.00   0.00       ATOM   3293   N   HIS   203S   8.134   12.245   12.861   1.00   0.00   −0.650   9.00   −17.40       ATOM   3294   HN   HIS   203S   7.939   11.349   12.390   1.00   0.00   0.440   0.00   0.00       ATOM   3295   CA   HIS   203S   9.435   12.839   12.709   1.00   0.00   0.158   9.40   4.00       ATOM   3296   HA   HIS   203S   9.863   13.073   13.683   1.00   0.00   0.053   0.00   0.00       ATOM   3297   C   HIS   203S   9.343   14.104   11.916   1.00   0.00   0.396   9.82   4.00       ATOM   3298   O   HIS   203S   9.857   15.142   12.331   1.00   0.00   −0.396   8.17   −17.40       ATOM   3299   CB   HIS   203S   10.429   11.932   11.962   1.00   0.00   −0.106   12.77   4.00       ATOM   3300   HB1   HIS   203S   11.309   12.523   11.710   1.00   0.00   0.053   0.00   0.00       ATOM   3301   HB2   HIS   203S   9.943   11.563   11.058   1.00   0.00   0.053   0.00   0.00       ATOM   3302   CG   HIS   203S   10.889   10.742   12.751   1.00   0.00   −0.050   7.26   0.60       ATOM   3303   ND1   HIS   203S   10.132   9.614   12.972   1.00   0.00   0.207   9.25   −17.40       ATOM   3304   HD1   HIS   203S   9.172   9.443   12.639   1.00   0.00   0.393   0.00   0.00       ATOM   3305   CD2   HIS   203S   12.079   10.519   13.374   1.00   0.00   −0.177   10.80   0.60       ATOM   3306   HD2   HIS   203S   12.911   11.222   13.391   1.00   0.00   0.127   0.00   0.00       ATOM   3307   CE1   HIS   203S   10.894   8.770   13.712   1.00   0.00   −0.227   10.80   0.60       ATOM   3308   HE1   HIS   203S   10.562   7.787   14.046   1.00   0.00   0.127   0.00   0.00       ATOM   3309   NE2   HIS   203S   12.084   9.276   13.981   1.00   0.00   0.207   9.25   −17.40       ATOM   3310   HE2   HIS   203S   12.845   8.842   14.521   1.00   0.00   0.393   0.00   0.00       ATOM   3311   N   LYS   204S   8.665   14.062   10.753   1.00   0.00   −0.650   9.00   −17.40       ATOM   3312   HN   LYS   204S   8.179   13.202   10.459   1.00   0.00   0.440   0.00   0.00       ATOM   3313   CA   LYS   204S   8.632   15.236   9.933   1.00   0.00   0.158   9.40   4.00       ATOM   3314   HA   LYS   204S   9.381   15.929   10.314   1.00   0.00   0.053   0.00   0.00       ATOM   3315   C   LYS   204S   7.267   15.818   10.027   1.00   0.00   0.396   9.82   4.00       ATOM   3316   O   LYS   204S   6.270   15.099   10.034   1.00   0.00   −0.396   8.17   −17.40       ATOM   3317   CB   LYS   204S   8.960   14.968   8.449   1.00   0.00   −0.106   12.77   4.00       ATOM   3318   HB1   LYS   204S   9.911   14.438   8.403   1.00   0.00   0.053   0.00   0.00       ATOM   3319   HB2   LYS   204S   9.026   15.928   7.938   1.00   0.00   0.053   0.00   0.00       ATOM   3320   CG   LYS   204S   7.930   14.121   7.694   1.00   0.00   −0.106   12.77   4.00       ATOM   3321   HG1   LYS   204S   7.633   13.289   8.333   1.00   0.00   0.053   0.00   0.00       ATOM   3322   HG2   LYS   204S   8.392   13.752   6.778   1.00   0.00   0.053   0.00   0.00       ATOM   3323   CD   LYS   204S   6.663   14.885   7.303   1.00   0.00   −0.106   12.77   4.00       ATOM   3324   HD1   LYS   204S   6.176   15.376   8.145   1.00   0.00   0.053   0.00   0.00       ATOM   3325   HD2   LYS   204S   5.895   14.252   6.857   1.00   0.00   0.053   0.00   0.00       ATOM   3326   CE   LYS   204S   6.913   15.995   6.279   1.00   0.00   0.099   12.77   4.00       ATOM   3327   HE1   LYS   204S   7.324   15.573   5.362   1.00   0.00   0.053   0.00   0.00       ATOM   3328   HE2   LYS   204S   7.619   16.722   6.679   1.00   0.00   0.053   0.00   0.00       ATOM   3329   NZ   LYS   204S   5.645   16.687   5.959   1.00   0.00   −0.045   13.25   −39.20       ATOM   3330   HZ1   LYS   204S   5.823   17.431   5.269   1.00   0.00   0.280   0.00   0.00       ATOM   3331   HZ2   LYS   204S   4.973   16.011   5.567   1.00   0.00   0.280   0.00   0.00       ATOM   3332   HZ3   LYS   204S   5.253   17.101   6.816   1.00   0.00   0.280   0.00   0.00       ATOM   3333   N   GLU   205   7.195   17.157   10.115   1.00   0.00   −0.650   9.00   −17.40       ATOM   3334   HN   GLU   205   8.053   17.725   10.084   1.00   0.00   0.440   0.00   0.00       ATOM   3335   CA   GLU   205   5.921   17.787   10.251   1.00   0.00   0.158   9.40   4.00       ATOM   3336   HA   GLU   205   5.229   17.236   9.613   1.00   0.00   0.053   0.00   0.00       ATOM   3337   C   GLU   205   6.091   19.200   9.804   1.00   0.00   0.396   9.82   4.00       ATOM   3338   O   GLU   205   7.048   19.541   9.112   1.00   0.00   −0.396   8.17   −17.40       ATOM   3339   CB   GLU   205   5.436   17.791   11.712   1.00   0.00   −0.106   12.77   4.00       ATOM   3340   HB1   GLU   205   4.703   18.590   11.822   1.00   0.00   0.053   0.00   0.00       ATOM   3341   HB2   GLU   205   6.299   17.965   12.354   1.00   0.00   0.053   0.00   0.00       ATOM   3342   CG   GLU   205   4.772   16.495   12.182   1.00   0.00   −0.106   12.77   4.00       ATOM   3343   HG1   GLU   205   5.499   15.694   12.050   1.00   0.00   0.053   0.00   0.00       ATOM   3344   HG2   GLU   205   3.888   16.342   11.561   1.00   0.00   0.053   0.00   0.00       ATOM   3345   CD   GLU   205   4.404   16.684   13.647   1.00   0.00   0.399   9.82   4.00       ATOM   3346   OE1   GLU   205   5.329   16.611   14.500   1.00   0.00   −0.396   8.17   −18.95       ATOM   3347   OE2   GLU   205   3.197   16.904   13.934   1.00   0.00   −0.427   8.17   −18.95       ATOM   3349   N   GLU   206   5.118   20.052   10.161   1.00   0.00   −0.650   9.00   −17.40       ATOM   3350   HN   GLU   206   4.306   19.698   10.687   1.00   0.00   0.440   0.00   0.00       ATOM   3351   CA   GLU   206   5.184   21.439   9.827   1.00   0.00   0.158   9.40   4.00       ATOM   3352   HA   GLU   206   5.300   21.500   8.745   1.00   0.00   0.053   0.00   0.00       ATOM   3353   C   GLU   206   6.365   22.005   10.547   1.00   0.00   0.396   9.82   4.00       ATOM   3354   O   GLU   206   7.167   22.741   9.974   1.00   0.00   −0.396   8.17   −17.40       ATOM   3355   CB   GLU   206   3.923   22.184   10.303   1.00   0.00   −0.106   12.77   4.00       ATOM   3356   HB1   GLU   206   3.866   22.096   11.388   1.00   0.00   0.053   0.00   0.00       ATOM   3357   HB2   GLU   206   3.056   21.720   9.832   1.00   0.00   0.053   0.00   0.00       ATOM   3358   CG   GLU   206   3.888   23.673   9.961   1.00   0.00   −0.106   12.77   4.00       ATOM   3359   HG1   GLU   206   2.855   24.019   10.009   1.00   0.00   0.053   0.00   0.00       ATOM   3360   HG2   GLU   206   4.283   23.811   8.954   1.00   0.00   0.053   0.00   0.00       ATOM   3361   CD   GLU   206   4.743   24.427   10.969   1.00   0.00   0.399   9.82   4.00       ATOM   3362   OE1   GLU   206   4.525   24.234   12.194   1.00   0.00   −0.396   8.17   −18.95       ATOM   3363   OE2   GLU   206   5.632   25.200   10.523   1.00   0.00   −0.427   8.17   −18.95       ATOM   3365   N   ARG   207G   6.512   21.644   11.836   1.00   0.00   −0.650   9.00   −17.40       ATOM   3366   HN   ARG   207G   5.839   20.988   12.260   1.00   0.00   0.440   0.00   0.00       ATOM   3367   CA   ARG   207G   7.590   22.159   12.625   1.00   0.00   0.158   9.40   4.00       ATOM   3368   HA   ARG   207G   7.638   23.237   12.473   1.00   0.00   0.053   0.00   0.00       ATOM   3369   C   ARG   207G   8.851   21.506   12.173   1.00   0.00   0.396   9.82   4.00       ATOM   3370   O   ARG   207G   8.833   20.571   11.373   1.00   0.00   −0.396   8.17   −17.40       ATOM   3371   CB   ARG   207G   7.432   21.887   14.130   1.00   0.00   −0.106   12.77   4.00       ATOM   3372   HB1   ARG   207G   6.524   22.315   14.554   1.00   0.00   0.053   0.00   0.00       ATOM   3373   HB2   ARG   207G   8.247   22.289   14.731   1.00   0.00   0.053   0.00   0.00       ATOM   3374   CG   ARG   207G   7.374   20.398   14.476   1.00   0.00   −0.106   12.77   4.00       ATOM   3375   HG1   ARG   207G   7.862   19.758   13.740   1.00   0.00   0.053   0.00   0.00       ATOM   3376   HG2   ARG   207G   6.359   20.007   14.559   1.00   0.00   0.053   0.00   0.00       ATOM   3377   CD   ARG   207G   8.042   20.050   15.808   1.00   0.00   0.374   12.77   4.00       ATOM   3378   HD1   ARG   207G   7.880   18.987   15.989   1.00   0.00   0.053   0.00   0.00       ATOM   3379   HD2   ARG   207G   7.573   20.659   16.580   1.00   0.00   0.053   0.00   0.00       ATOM   3380   NE   ARG   207G   9.493   20.362   15.679   1.00   0.00   −0.819   9.00   −24.67       ATOM   3381   HE   ARG   207G   10.014   20.055   14.845   1.00   0.00   0.407   0.00   0.00       ATOM   3382   CZ   ARG   207G   10.130   21.055   16.668   1.00   0.00   0.796   6.95   4.00       ATOM   3383   NH1   ARG   207G   9.437   21.460   17.772   1.00   0.00   −0.746   9.00   −24.67       ATOM   3384   HH1   ARG   207G   9.917   21.982   18.518   1.00   0.00   0.407   0.00   0.00       ATOM   3385   HH1   ARG   207G   8.433   21.242   17.858   1.00   0.00   0.407   0.00   0.00       ATOM   3386   NH2   ARG   207G   11.459   21.344   16.552   1.00   0.00   −0.746   9.00   −24.67       ATOM   3387   HH2   ARG   207G   11.939   21.866   17.298   1.00   0.00   0.407   0.00   0.00       ATOM   3388   HH2   ARG   207G   11.981   21.039   15.718   1.00   0.00   0.407   0.00   0.00       ATOM   3389   N   TRP   208   9.990   22.014   12.678   1.00   0.00   −0.650   9.00   −17.40       ATOM   3390   HN   TRP   208   9.938   22.787   13.355   1.00   0.00   0.440   0.00   0.00       ATOM   3391   CA   TRP   208   11.271   21.504   12.295   1.00   0.00   0.158   9.40   4.00       ATOM   3392   HA   TRP   208   11.288   21.348   11.216   1.00   0.00   0.053   0.00   0.00       ATOM   3393   C   TRP   208   11.514   20.205   12.995   1.00   0.00   0.396   9.82   4.00       ATOM   3394   O   TRP   208   10.968   19.935   14.064   1.00   0.00   −0.396   8.17   −17.40       ATOM   3395   CB   TRP   208   12.436   22.449   12.636   1.00   0.00   −0.106   12.77   4.00       ATOM   3396   HB1   TRP   208   13.371   21.920   12.453   1.00   0.00   0.053   0.00   0.00       ATOM   3397   HB2   TRP   208   12.354   22.730   13.686   1.00   0.00   0.053   0.00   0.00       ATOM   3398   CG   TRP   208   12.456   23.719   11.819   1.00   0.00   0.000   7.26   0.60       ATOM   3399   CD1   TRP   208   11.606   24.131   10.834   1.00   0.00   −0.177   10.80   0.60       ATOM   3400   HD1   TRP   208   10.739   23.571   10.481   1.00   0.00   0.127   0.00   0.00       ATOM   3401   CD2   TRP   208   13.443   24.751   11.962   1.00   0.00   0.000   6.80   0.60       ATOM   3402   NE1   TRP   208   12.004   25.355   10.353   1.00   0.00   −0.292   9.00   −17.40       ATOM   3403   HE1   TRP   208   11.537   25.888   9.605   1.00   0.00   0.393   0.00   0.00       ATOM   3404   CE2   TRP   208   13.133   25.749   11.039   1.00   0.00   −0.050   6.80   0.60       ATOM   3405   CE3   TRP   208   14.520   24.858   12.794   1.00   0.00   −0.127   10.80   0.60       ATOM   3406   HE3   TRP   208   14.760   24.075   13.514   1.00   0.00   0.127   0.00   0.00       ATOM   3407   CZ2   TRP   208   13.900   26.875   10.933   1.00   0.00   −0.127   10.80   0.60       ATOM   3408   HZ2   TRP   208   13.661   27.656   10.211   1.00   0.00   0.127   0.00   0.00       ATOM   3409   CZ3   TRP   208   15.291   25.994   12.687   1.00   0.00   −0.127   10.80   0.60       ATOM   3410   HZ3   TRP   208   16.158   26.114   13.336   1.00   0.00   0.127   0.00   0.00       ATOM   3411   CH2   TRP   208   14.987   26.983   11.774   1.00   0.00   −0.127   10.80   0.60       ATOM   3412   HH2   TRP   208   15.619   27.868   11.716   1.00   0.00   0.127   0.00   0.00       ATOM   3413   N   LYS   209S   12.348   19.363   12.356   1.00   0.00   −0.650   9.00   −17.40       ATOM   3414   HN   LYS   209S   12.749   19.698   11.468   1.00   0.00   0.440   0.00   0.00       ATOM   3415   CA   LYS   209S   12.738   18.049   12.778   1.00   0.00   0.158   9.40   4.00       ATOM   3416   HA   LYS   209S   11.871   17.450   13.059   1.00   0.00   0.053   0.00   0.00       ATOM   3417   C   LYS   209S   13.653   18.108   13.963   1.00   0.00   0.396   9.82   4.00       ATOM   3418   O   LYS   209S   13.708   17.164   14.745   1.00   0.00   −0.396   8.17   −17.40       ATOM   3419   CB   LYS   209S   13.468   17.271   11.668   1.00   0.00   −0.106   12.77   4.00       ATOM   3420   HB1   LYS   209S   14.412   17.72   11.364   1.00   0.00   0.053   0.00   0.00       ATOM   3421   HB2   LYS   209S   12.893   17.177   10.746   1.00   0.00   0.053   0.00   0.00       ATOM   3422   CG   LYS   209S   13.825   15.836   12.055   1.00   0.00   −0.106   12.77   4.00       ATOM   3423   HG1   LYS   209S   13.005   15.297   12.531   1.00   0.00   0.053   0.00   0.00       ATOM   3424   HG2   LYS   209S   14.656   15.769   12.756   1.00   0.00   0.053   0.00   0.00       ATOM   3425   CD   LYS   209S   14.236   14.966   10.863   1.00   0.00   −0.106   12.77   4.00       ATOM   3426   HD1   LYS   209S   13.544   15.020   10.022   1.00   0.00   0.053   0.00   0.00       ATOM   3427   HD2   LYS   209S   14.307   13.904   11.100   1.00   0.00   0.053   0.00   0.00       ATOM   3428   CE   LYS   209S   15.601   15.333   10.276   1.00   0.00   0.099   12.77   4.00       ATOM   3429   HE1   LYS   209S   16.375   15.222   11.035   1.00   0.00   0.053   0.00   0.00       ATOM   3430   HE2   LYS   209S   15.591   16.365   9.927   1.00   0.00   0.053   0.00   0.00       ATOM   3431   NZ   LYS   209S   15.917   14.444   9.135   1.00   0.00   −0.045   13.25   −39.20       ATOM   3432   HZ1   LYS   209S   16.836   14.697   8.746   1.00   0.00   0.280   0.00   0.00       ATOM   3433   HZ2   LYS   209S   15.938   13.465   9.457   1.00   0.00   0.280   0.00   0.00       ATOM   3434   HZ3   LYS   209S   15.195   14.549   8.407   1.00   0.00   0.280   0.00   0.00       ATOM   3435   N   LYS   210S   14.401   19.212   14.134   1.00   0.00   −0.650   9.00   −17.40       ATOM   3436   HN   LYS   210S   14.235   20.031   13.532   1.00   0.00   0.440   0.00   0.00       ATOM   3437   CA   LYS   210S   15.428   19.273   15.139   1.00   0.00   0.158   9.40   4.00       ATOM   3438   HA   LYS   210S   16.232   18.567   14.932   1.00   0.00   0.053   0.00   0.00       ATOM   3439   C   LYS   210S   14.887   18.948   16.499   1.00   0.00   0.396   9.82   4.00       ATOM   3440   O   LYS   210S   15.469   18.140   17.221   1.00   0.00   −0.396   8.17   −17.40       ATOM   3441   CB   LYS   210S   16.070   20.670   15.222   1.00   0.00   −0.106   12.77   4.00       ATOM   3442   HB1   LYS   210S   15.290   21.390   15.469   1.00   0.00   0.053   0.00   0.00       ATOM   3443   HB2   LYS   210S   16.512   20.901   14.253   1.00   0.00   0.053   0.00   0.00       ATOM   3444   CG   LYS   210S   17.171   20.796   16.277   1.00   0.00   −0.106   12.77   4.00       ATOM   3445   HG1   LYS   210S   17.899   19.986   16.234   1.00   0.00   0.053   0.00   0.00       ATOM   3446   HG2   LYS   210S   16.788   20.792   17.297   1.00   0.00   0.053   0.00   0.00       ATOM   3447   CD   LYS   210S   17.983   22.087   16.147   1.00   0.00   −0.106   12.77   4.00       ATOM   3448   HD1   LYS   210S   17.384   22.993   16.234   1.00   0.00   0.053   0.00   0.00       ATOM   3449   HD2   LYS   210S   18.501   22.186   15.193   1.00   0.00   0.053   0.00   0.00       ATOM   3450   CE   LYS   210S   19.078   22.237   17.205   1.00   0.00   0.099   12.77   4.00       ATOM   3451   HE1   LYS   210S   19.783   21.409   17.130   1.00   0.00   0.053   0.00   0.00       ATOM   3452   HE2   LYS   210S   18.635   22.236   18.201   1.00   0.00   0.053   0.00   0.00       ATOM   3453   NZ   LYS   210S   19.806   23.510   17.002   1.00   0.00   −0.045   13.25   −39.20       ATOM   3454   HZ1   LYS   210S   20.540   23.603   17.717   1.00   0.00   0.280   0.00   0.00       ATOM   3455   HZ2   LYS   210S   20.236   23.514   16.066   1.00   0.00   0.280   0.00   0.00       ATOM   3456   HZ3   LYS   210S   19.148   24.298   17.080   1.00   0.00   0.280   0.00   0.00       ATOM   3457   N   ARG   211G   13.750   19.542   16.894   1.00   0.00   −0.650   9.00   −17.40       ATOM   3458   HN   ARG   211G   13.236   20.166   16.255   1.00   0.00   0.440   0.00   0.00       ATOM   3459   CA   ARG   211G   13.261   19.294   18.219   1.00   0.00   0.158   9.40   4.00       ATOM   3460   HA   ARG   211G   14.028   19.593   18.932   1.00   0.00   0.053   0.00   0.00       ATOM   3461   C   ARG   211G   12.967   17.833   18.351   1.00   0.00   0.396   9.82   4.00       ATOM   3462   O   ARG   211G   13.325   17.200   19.343   1.00   0.00   −0.396   8.17   −17.40       ATOM   3463   CB   ARG   211G   11.964   20.066   18.511   1.00   0.00   −0.106   12.77   4.00       ATOM   3464   HB1   ARG   211G   11.177   19.669   17.869   1.00   0.00   0.053   0.00   0.00       ATOM   3465   HB2   ARG   211G   12.137   21.120   18.297   1.00   0.00   0.053   0.00   0.00       ATOM   3466   CG   ARG   211G   11.483   19.957   19.958   1.00   0.00   −0.106   12.77   4.00       ATOM   3467   HG1   ARG   211G   11.418   18.931   20.322   1.00   0.00   0.053   0.00   0.00       ATOM   3468   HG2   ARG   211G   10.490   20.376   20.122   1.00   0.00   0.053   0.00   0.00       ATOM   3469   CD   ARG   211G   12.386   20.675   20.962   1.00   0.00   0.374   12.77   4.00       ATOM   3470   HD1   ARG   211G   12.446   21.720   20.658   1.00   0.00   0.053   0.00   0.00       ATOM   3471   HD2   ARG   211G   13.362   20.192   20.925   1.00   0.00   0.053   0.00   0.00       ATOM   3472   NE   ARG   211G   11.759   20.534   22.307   1.00   0.00   −0.819   9.00   −24.67       ATOM   3473   HE   ARG   211G   11.142   21.276   22.667   1.00   0.00   0.407   0.00   0.00       ATOM   3474   CZ   ARG   211G   12.001   19.423   23.061   1.00   0.00   0.796   6.95   4.00       ATOM   3475   NE1   ARG   211G   12.819   18.440   22.585   1.00   0.00   −0.746   9.00   −24.67       ATOM   3476   HH1   ARG   211G   13.001   17.601   23.154   1.00   0.00   0.407   0.00   0.00       ATOM   3477   HH1   ARG   211G   13.253   18.536   21.656   1.00   0.00   0.407   0.00   0.00       ATOM   3478   NH2   ARG   211G   11.422   19.295   24.290   1.00   0.00   −0.746   9.00   −24.67       ATOM   3479   HH2   ARG   211G   11.603   18.456   24.860   1.00   0.00   0.407   0.00   0.00       ATOM   3480   HH2   ARG   211G   10.803   20.036   24.647   1.00   0.00   0.407   0.00   0.00       ATOM   3481   N   TYR   212   12.314   17.254   17.331   1.00   0.00   −0.650   9.00   −17.40       ATOM   3482   HN   TYR   212   12.083   17.813   16.497   1.00   0.00   0.440   0.00   0.00       ATOM   3483   CA   TYR   212   11.931   15.875   17.376   1.00   0.00   0.158   9.40   4.00       ATOM   3484   HA   TYR   212   11.329   15.699   18.268   1.00   0.00   0.053   0.00   0.00       ATOM   3485   C   TYR   212   13.163   15.024   17.420   1.00   0.00   0.396   9.82   4.00       ATOM   3486   O   TYR   212   13.263   14.099   18.225   1.00   0.00   −0.396   8.17   −17.40       ATOM   3487   CB   TYR   212   11.132   15.462   16.128   1.00   0.00   −0.106   12.77   4.00       ATOM   3488   HB1   TYR   212   11.772   15.587   15.255   1.00   0.00   0.053   0.00   0.00       ATOM   3489   HB2   TYR   212   10.254   16.104   16.056   1.00   0.00   0.053   0.00   0.00       ATOM   3490   CG   TYR   212   10.729   14.037   16.283   1.00   0.00   0.000   7.26   0.60       ATOM   3491   CD1   TYR   212   9.549   13.718   16.915   1.00   0.00   −0.127   10.80   0.60       ATOM   3492   HD1   TYR   212   8.912   14.514   17.301   1.00   0.00   0.127   0.00   0.00       ATOM   3493   CD2   TYR   212   11.526   13.023   15.806   1.00   0.00   −0.127   10.80   0.60       ATOM   3494   HD2   TYR   212   12.465   13.261   15.307   1.00   0.00   0.127   0.00   0.00       ATOM   3495   CE1   TYR   212   9.163   12.407   17.065   1.00   0.00   −0.127   10.80   0.60       ATOM   3496   HE1   TYR   212   8.224   12.167   17.565   1.00   0.00   0.127   0.00   0.00       ATOM   3497   CE2   TYR   212   11.145   11.710   15.954   1.00   0.00   −0.127   10.80   0.60       ATOM   3498   HE2   TYR   212   11.782   10.912   15.571   1.00   0.00   0.127   0.00   0.00       ATOM   3499   CZ   TYR   212   9.963   11.400   16.583   1.00   0.00   0.026   7.26   0.60       ATOM   3500   OH   TYR   212   9.572   10.053   16.733   1.00   0.00   −0.451   10.94   −17.40       ATOM   3501   HH   TYR   212   8.549   10.002   16.846   1.00   0.00   0.424   0.00   0.00       ATOM   3502   N   GLU   213   14.148   15.339   16.558   1.00   0.00   −0.650   9.00   −17.40       ATOM   3503   HN   GLU   213   14.041   16.173   15.963   1.00   0.00   0.440   0.00   0.00       ATOM   3504   CA   GLU   213   15.342   14.551   16.439   1.00   0.00   0.158   9.40   4.00       ATOM   3505   HA   GLU   213   15.077   13.518   16.210   1.00   0.00   0.053   0.00   0.00       ATOM   3506   C   GLU   213   16.099   14.594   17.721   1.00   0.00   0.396   9.82   4.00       ATOM   3507   O   GLU   213   16.596   13.570   18.186   1.00   0.00   −0.396   8.17   −17.40       ATOM   3508   CB   GLU   213   16.279   15.034   15.315   1.00   0.00   −0.106   12.77   4.00       ATOM   3509   HB1   GLU   213   15.729   15.006   14.374   1.00   0.00   0.053   0.00   0.00       ATOM   3510   HB2   GLU   213   17.140   14.366   15.275   1.00   0.00   0.053   0.00   0.00       ATOM   3511   CG   GLU   213   16.801   16.459   15.509   1.00   0.00   −0.106   12.77   4.00       ATOM   3512   HG1   GLU   213   17.357   16.488   16.445   1.00   0.00   0.053   0.00   0.00       ATOM   3513   HG2   GLU   213   15.942   17.129   15.544   1.00   0.00   0.053   0.00   0.00       ATOM   3514   CD   GLU   213   17.704   16.793   14.329   1.00   0.00   0.399   9.82   4.00       ATOM   3515   OE1   GLU   213   17.854   15.919   13.433   1.00   0.00   −0.396   8.17   −18.95       ATOM   3516   OE2   GLU   213   18.260   17.924   14.312   1.00   0.00   −0.427   8.17   −18.95       ATOM   3518   N   VAL   214   16.196   15.779   18.349   1.00   0.00   −0.650   9.00   −17.40       ATOM   3519   HN   VAL   214   15.739   16.616   17.960   1.00   0.00   0.440   0.00   0.00       ATOM   3520   CA   VAL   214   16.945   15.858   19.568   1.00   0.00   0.158   9.40   4.00       ATOM   3521   HA   VAL   214   17.923   15.413   19.388   1.00   0.00   0.053   0.00   0.00       ATOM   3522   C   VAL   214   16.198   15.102   20.613   1.00   0.00   0.396   9.82   4.00       ATOM   3523   O   VAL   214   15.291   14.325   20.318   1.00   0.00   −0.396   8.17   −17.40       ATOM   3524   CB   VAL   214   17.147   17.260   20.069   1.00   0.00   −0.053   9.40   4.00       ATOM   3525   HB   VAL   214   17.680   17.215   21.018   1.00   0.00   0.053   0.00   0.00       ATOM   3526   CG1   VAL   214   17.970   18.037   19.028   1.00   0.00   −0.159   16.15   4.00       ATOM   3527   HG1   VAL   214   18.126   19.058   19.376   1.00   0.00   0.053   0.00   0.00       ATOM   3528   HG1   VAL   214   18.934   17.549   18.889   1.00   0.00   0.053   0.00   0.00       ATOM   3529   HG1   VAL   214   17.433   18.055   18.079   1.00   0.00   0.053   0.00   0.00       ATOM   3530   CG2   VAL   214   15.775   17.881   20.374   1.00   0.00   −0.159   16.15   4.00       ATOM   3531   HG2   VAL   214   15.909   18.899   20.738   1.00   0.00   0.053   0.00   0.00       ATOM   3532   HG2   VAL   214   15.173   17.897   19.465   1.00   0.00   0.053   0.00   0.00       ATOM   3533   HG2   VAL   214   15.267   17.287   21.134   1.00   0.00   0.053   0.00   0.00       ATOM   3534   N   VAL   215   16.570   15.298   21.889   1.00   0.00   −0.650   9.00   −17.40       ATOM   3535   HN   VAL   215   17.329   15.949   22.131   1.00   0.00   0.440   0.00   0.00       ATOM   3536   CA   VAL   215   15.870   14.567   22.895   1.00   0.00   0.158   9.40   4.00       ATOM   3537   HA   VAL   215   15.894   13.514   22.613   1.00   0.00   0.053   0.00   0.00       ATOM   3538   C   VAL   215   14.472   15.085   22.936   1.00   0.00   0.396   9.82   4.00       ATOM   3539   O   VAL   215   14.187   16.130   23.519   1.00   0.00   −0.396   8.17   −17.40       ATOM   3540   CB   VAL   215   16.491   14.671   24.261   1.00   0.00   −0.053   9.40   4.00       ATOM   3541   HB   VAL   215   17.461   14.174   24.266   1.00   0.00   0.053   0.00   0.00       ATOM   3542   CG1   VAL   215   16.683   16.151   24.638   1.00   0.00   −0.159   16.15   4.00       ATOM   3543   HG1   VAL   215   17.133   16.218   25.628   1.00   0.00   0.053   0.00   0.00       ATOM   3544   HG1   VAL   215   17.336   16.630   23.909   1.00   0.00   0.053   0.00   0.00       ATOM   3545   HG1   VAL   215   15.715   16.653   24.644   1.00   0.00   0.053   0.00   0.00       ATOM   3546   CG2   VAL   215   15.596   13.894   25.241   1.00   0.00   −0.159   16.15   4.00       ATOM   3547   HG2   VAL   215   16.019   13.950   26.243   1.00   0.00   0.053   0.00   0.00       ATOM   3548   HG2   VAL   215   14.596   14.329   25.244   1.00   0.00   0.053   0.00   0.00       ATOM   3549   HG2   VAL   215   15.536   12.851   24.930   1.00   0.00   0.053   0.00   0.00       ATOM   3550   N   ASN   216   13.549   14.360   22.278   1.00   0.00   −0.650   9.00   −17.40       ATOM   3551   HN   ASN   216   13.815   13.504   21.769   1.00   0.00   0.440   0.00   0.00       ATOM   3552   CA   ASN   216   12.192   14.802   22.300   1.00   0.00   0.158   9.40   4.00       ATOM   3553   HA   ASN   216   11.944   15.092   23.320   1.00   0.00   0.053   0.00   0.00       ATOM   3554   C   ASN   216   11.325   13.673   21.848   1.00   0.00   0.396   9.82   4.00       ATOM   3555   O   ASN   216   11.238   12.631   22.495   1.00   0.00   −0.396   8.17   −17.40       ATOM   3556   CB   ASN   216   11.914   15.989   21.363   1.00   0.00   −0.106   12.77   4.00       ATOM   3557   HB1   ASN   216   11.968   15.623   20.337   1.00   0.00   0.053   0.00   0.00       ATOM   3558   HB2   ASN   216   12.675   16.746   21.550   1.00   0.00   0.053   0.00   0.00       ATOM   3559   CG   ASN   216   10.522   16.519   21.684   1.00   0.00   0.396   9.82   4.00       ATOM   3560   OD1   ASN   216   9.779   15.910   22.452   1.00   0.00   −0.396   8.17   −17.40       ATOM   3561   ND2   ASN   216   10.152   17.675   21.073   1.00   0.00   −0.879   13.25   −17.40       ATOM   3562   HD2   ASN   216   10.805   18.153   20.436   1.00   0.00   0.440   0.00   0.00       ATOM   3563   HD2   ASN   216   9.217   18.072   21.246   1.00   0.00   0.440   0.00   0.00       ATOM   3564   N   GLY   217   10.663   13.878   20.695   1.00   0.00   −0.650   9.00   −17.40       ATOM   3565   HN   GLY   217   10.851   14.747   20.176   1.00   0.00   0.440   0.00   0.00       ATOM   3566   CA   GLY   217   9.711   12.959   20.145   1.00   0.00   0.105   9.40   4.00       ATOM   3567   HA1   GLY   217   9.241   13.368   19.250   1.00   0.00   0.053   0.00   0.00       ATOM   3568   HA2   GLY   217   8.921   12.735   20.862   1.00   0.00   0.053   0.00   0.00       ATOM   3569   C   GLY   217   10.364   11.670   19.768   1.00   0.00   0.396   9.82   4.00       ATOM   3570   O   GLY   217   9.749   10.610   19.865   1.00   0.00   −0.396   8.17   −17.40       ATOM   3571   N   LYS   218S   11.629   11.712   19.320   1.00   0.00   −0.650   9.00   −17.40       ATOM   3572   HN   LYS   218S   12.150   12.600   19.309   1.00   0.00   0.440   0.00   0.00       ATOM   3573   CA   LYS   218S   12.243   10.502   18.857   1.00   0.00   0.158   9.40   4.00       ATOM   3574   HA   LYS   218S   11.668   10.109   18.018   1.00   0.00   0.053   0.00   0.00       ATOM   3575   C   LYS   218S   12.260   9.507   19.971   1.00   0.00   0.396   9.82   4.00       ATOM   3576   O   LYS   218S   12.019   8.320   19.755   1.00   0.00   −0.396   8.17   −17.40       ATOM   3577   CB   LYS   218S   13.695   10.705   18.385   1.00   0.00   −0.106   12.77   4.00       ATOM   3578   HB1   LYS   218S   13.702   11.485   17.623   1.00   0.00   0.053   0.00   0.00       ATOM   3579   HB2   LYS   218S   14.056   9.763   17.971   1.00   0.00   0.053   0.00   0.00       ATOM   3580   CG   LYS   218S   14.661   11.128   19.495   1.00   0.00   −0.106   12.77   4.00       ATOM   3581   HG1   LYS   218S   14.564   10.531   20.402   1.00   0.00   0.053   0.00   0.00       ATOM   3582   HG2   LYS   218S   14.527   12.161   19.814   1.00   0.00   0.053   0.00   0.00       ATOM   3583   CD   LYS   218S   16.135   11.017   19.093   1.00   0.00   −0.106   12.77   4.00       ATOM   3584   HD1   LYS   218S   16.403   11.630   18.233   1.00   0.00   0.053   0.00   0.00       ATOM   3585   HD2   LYS   218S   16.441   10.006   18.821   1.00   0.00   0.053   0.00   0.00       ATOM   3586   CE   LYS   218S   17.109   11.440   20.196   1.00   0.00   0.099   12.77   4.00       ATOM   3587   HE1   LYS   218S   16.974   10.810   21.075   1.00   0.00   0.053   0.00   0.00       ATOM   3588   HE2   LYS   218S   16.929   12.478   20.475   1.00   0.00   0.053   0.00   0.00       ATOM   3589   NZ   LYS   218S   18.504   11.306   19.720   1.00   0.00   −0.045   13.25   −39.20       ATOM   3590   HZ1   LYS   218S   19.151   11.592   20.468   1.00   0.00   0.280   0.00   0.00       ATOM   3591   HZ2   LYS   218S   18.687   10.325   19.464   1.00   0.00   0.280   0.00   0.00       ATOM   3592   HZ3   LYS   218S   18.645   11.907   18.895   1.00   0.00   0.280   0.00   0.00       ATOM   3593   N   LEU   219   12.531   9.972   21.202   1.00   0.00   −0.650   9.00   −17.40       ATOM   3594   HN   LEU   219   12.662   10.983   21.343   1.00   0.00   0.440   0.00   0.00       ATOM   3595   CA   LEU   219   12.640   9.085   22.322   1.00   0.00   0.158   9.40   4.00       ATOM   3596   HA   LEU   219   13.380   8.306   22.136   1.00   0.00   0.053   0.00   0.00       ATOM   3597   C   LEU   219   11.332   8.412   22.608   1.00   0.00   0.396   9.82   4.00       ATOM   3598   O   LEU   219   11.320   7.234   22.959   1.00   0.00   −0.396   8.17   −17.40       ATOM   3599   CB   LEU   219   13.095   9.794   23.610   1.00   0.00   −0.106   12.77   4.00       ATOM   3600   HB1   LEU   219   13.082   9.140   24.482   1.00   0.00   0.053   0.00   0.00       ATOM   3601   HB2   LEU   219   12.468   10.646   23.870   1.00   0.00   0.053   0.00   0.00       ATOM   3602   CG   LEU   219   14.531   10.343   23.519   1.00   0.00   −0.053   9.40   4.00       ATOM   3603   HG   LEU   219   14.625   11.078   22.720   1.00   0.00   0.053   0.00   0.00       ATOM   3604   CD1   LEU   219   14.954   11.027   24.829   1.00   0.00   −0.159   16.15   4.00       ATOM   3605   HD1   LEU   219   15.972   11.403   24.730   1.00   0.00   0.053   0.00   0.00       ATOM   3606   HD1   LEU   219   14.279   11.856   25.040   1.00   0.00   0.053   0.00   0.00       ATOM   3607   HD1   LEU   219   14.910   10.306   25.646   1.00   0.00   0.053   0.00   0.00       ATOM   3608   CD2   LEU   219   15.516   9.248   23.073   1.00   0.00   −0.159   16.15   4.00       ATOM   3609   HD2   LEU   219   16.521   9.664   23.017   1.00   0.00   0.053   0.00   0.00       ATOM   3610   HD2   LEU   219   15.501   8.429   23.793   1.00   0.00   0.053   0.00   0.00       ATOM   3611   HD2   LEU   219   15.223   8.873   22.092   1.00   0.00   0.053   0.00   0.00       ATOM   3612   N   THR   220   10.197   9.127   22.463   1.00   0.00   −0.650   9.00   −17.40       ATOM   3613   HN   THR   220   10.234   10.087   22.092   1.00   0.00   0.440   0.00   0.00       ATOM   3614   CA   THR   220   8.934   8.543   22.828   1.00   0.00   0.158   9.40   4.00       ATOM   3615   HA   THR   220   8.912   8.335   23.897   1.00   0.00   0.053   0.00   0.00       ATOM   3616   C   THR   220   8.725   7.262   22.083   1.00   0.00   0.396   9.82   4.00       ATOM   3617   O   THR   220   8.766   7.205   20.855   1.00   0.00   −0.396   8.17   −17.40       ATOM   3618   CB   THR   220   7.747   9.443   22.610   1.00   0.00   0.060   9.40   4.00       ATOM   3619   HB   THR   220   7.934   10.414   23.066   1.00   0.00   0.053   0.00   0.00       ATOM   3620   OG1   THR   220   6.595   8.881   23.221   1.00   0.00   −0.537   11.04   −17.40       ATOM   3621   HG1   THR   220   5.931   9.631   23.460   1.00   0.00   0.424   0.00   0.00       ATOM   3622   CG2   THR   220   7.508   9.628   21.103   1.00   0.00   −0.159   16.15   4.00       ATOM   3623   HG2   THR   220   6.648   10.279   20.948   1.00   0.00   0.053   0.00   0.00       ATOM   3624   HG2   THR   220   8.390   10.077   20.647   1.00   0.00   0.053   0.00   0.00       ATOM   3625   HG2   THR   220   7.315   8.658   20.643   1.00   0.00   0.053   0.00   0.00       ATOM   3626   N   ASN   221   8.504   6.174   22.843   1.00   0.00   −0.650   9.00   −17.40       ATOM   3627   HN   ASN   221   8.466   6.265   23.868   1.00   0.00   0.440   0.00   0.00       ATOM   3628   CA   ASN   221   8.321   4.892   22.237   1.00   0.00   0.158   9.40   4.00       ATOM   3629   HA   ASN   221   8.959   4.837   21.355   1.00   0.00   0.053   0.00   0.00       ATOM   3630   C   ASN   221   6.887   4.757   21.857   1.00   0.00   0.396   9.82   4.00       ATOM   3631   O   ASN   221   6.007   5.399   22.430   1.00   0.00   −0.396   8.17   −17.40       ATOM   3632   CB   ASN   221   8.666   3.717   23.167   1.00   0.00   −0.106   12.77   4.00       ATOM   3633   HB1   ASN   221   9.699   3.837   23.491   1.00   0.00   0.053   0.00   0.00       ATOM   3634   HB2   ASN   221   8.540   2.793   22.602   1.00   0.00   0.053   0.00   0.00       ATOM   3635   CG   ASN   221   7.714   3.763   24.354   1.00   0.00   0.396   9.82   4.00       ATOM   3636   OD1   ASN   221   7.462   4.825   24.922   1.00   0.00   −0.396   8.17   −17.40       ATOM   3637   ND2   ASN   221   7.163   2.581   24.737   1.00   0.00   −0.879   13.25   −17.40       ATOM   3638   HD2   ASN   221   7.401   1.714   24.233   1.00   0.00   0.440   0.00   0.00       ATOM   3639   HD2   ASN   221   6.507   2.551   25.530   1.00   0.00   0.440   0.00   0.00       ATOM   3640   N   THR   222   6.622   3.909   20.849   1.00   0.00   −0.650   9.00   −17.40       ATOM   3641   HN   THR   222   7.394   3.423   20.371   1.00   0.00   0.440   0.00   0.00       ATOM   3642   CA   THR   222   5.275   3.677   20.436   1.00   0.00   0.158   9.40   4.00       ATOM   3643   HA   THR   222   4.703   4.510   20.843   1.00   0.00   0.053   0.00   0.00       ATOM   3644   C   THR   222   4.906   2.363   21.028   1.00   0.00   0.396   9.82   4.00       ATOM   3645   O   THR   222   5.769   1.511   21.231   1.00   0.00   −0.396   8.17   −17.40       ATOM   3646   CB   THR   222   5.116   3.565   18.948   1.00   0.00   0.060   9.40   4.00       ATOM   3647   HB   THR   222   5.727   2.734   18.595   1.00   0.00   0.053   0.00   0.00       ATOM   3648   OG1   THR   222   5.550   4.761   18.318   1.00   0.00   −0.537   11.04   −17.40       ATOM   3649   HG1   THR   222   6.473   5.029   18.688   1.00   0.00   0.424   0.00   0.00       ATOM   3650   CG2   THR   222   3.633   3.309   18.632   1.00   0.00   −0.159   16.15   4.00       ATOM   3651   HG2   THR   222   3.500   3.225   17.553   1.00   0.00   0.053   0.00   0.00       ATOM   3652   HG2   THR   222   3.313   2.383   19.110   1.00   0.00   0.053   0.00   0.00       ATOM   3653   HG2   THR   222   3.032   4.137   19.008   1.00   0.00   0.053   0.00   0.00       ATOM   3654   N   GLY   223   3.612   2.185   21.358   1.00   0.00   −0.650   9.00   −17.40       ATOM   3655   HN   GLY   223   2.930   2.941   21.200   1.00   0.00   0.440   0.00   0.00       ATOM   3656   CA   GLY   223   3.186   0.944   21.928   1.00   0.00   0.105   9.40   4.00       ATOM   3657   HA1   GLY   223   2.104   1.019   22.043   1.00   0.00   0.053   0.00   0.00       ATOM   3658   HA2   GLY   223   3.704   0.855   22.882   1.00   0.00   0.053   0.00   0.00       ATOM   3659   C   GLY   223   3.585   −0.113   20.961   1.00   0.00   0.396   9.82   4.00       ATOM   3660   O   GLY   223   3.162   −0.115   19.807   1.00   0.00   −0.396   8.17   −17.40       ATOM   3661   N   THR   224   4.416   −1.055   21.435   1.00   0.00   −0.650   9.00   −17.40       ATOM   3662   HN   THR   224   4.669   −1.058   22.433   1.00   0.00   0.440   0.00   0.00       ATOM   3663   CA   THR   224   4.950   −2.052   20.565   1.00   0.00   0.158   9.40   4.00       ATOM   3664   HA   THR   224   5.015   −1.659   19.550   1.00   0.00   0.053   0.00   0.00       ATOM   3665   C   THR   224   4.067   −3.249   20.569   1.00   0.00   0.396   9.82   4.00       ATOM   3666   O   THR   224   2.843   −3.149   20.591   1.00   0.00   −0.396   8.17   −17.40       ATOM   3667   CB   THR   224   6.319   −2.505   20.977   1.00   0.00   0.060   9.40   4.00       ATOM   3668   HB   THR   224   6.667   −3.253   20.264   1.00   0.00   0.053   0.00   0.00       ATOM   3669   OG1   THR   224   6.276   −3.087   22.272   1.00   0.00   −0.537   11.04   −17.40       ATOM   3670   HG1   THR   224   5.867   −2.415   22.937   1.00   0.00   0.424   0.00   0.00       ATOM   3671   CG2   THR   224   7.260   −1.289   20.976   1.00   0.00   −0.159   16.15   4.00       ATOM   3672   HG2   THR   224   8.260   −1.602   21.273   1.00   0.00   0.053   0.00   0.00       ATOM   3673   HG2   THR   224   7.297   −0.858   19.975   1.00   0.00   0.053   0.00   0.00       ATOM   3674   HG2   THR   224   6.890   −0.542   21.678   1.00   0.00   0.053   0.00   0.00       ATOM   3675   N   VAL   225   4.709   −4.429   20.547   1.00   0.00   −0.650   9.00   −17.40       ATOM   3676   HN   VAL   225   5.738   −4.426   20.578   1.00   0.00   0.440   0.00   0.00       ATOM   3677   CA   VAL   225   4.035   −5.688   20.482   1.00   0.00   0.158   9.40   4.00       ATOM   3678   HA   VAL   225   3.437   −5.717   19.571   1.00   0.00   0.053   0.00   0.00       ATOM   3679   C   VAL   225   3.158   −5.822   21.679   1.00   0.00   0.396   9.82   4.00       ATOM   3680   O   VAL   225   2.124   −6.485   21.623   1.00   0.00   −0.396   8.17   −17.40       ATOM   3681   CB   VAL   225   4.985   −6.848   20.498   1.00   0.00   −0.053   9.40   4.00       ATOM   3682   HB   VAL   225   4.403   −7.770   20.493   1.00   0.00   0.053   0.00   0.00       ATOM   3683   CG1   VAL   225   5.874   −6.766   19.246   1.00   0.00   −0.159   16.15   4.00       ATOM   3684   HG1   VAL   225   6.572   −7.602   19.240   1.00   0.00   0.053   0.00   0.00       ATOM   3685   HG1   VAL   225   5.250   −6.808   18.353   1.00   0.00   0.053   0.00   0.00       ATOM   3686   HG1   VAL   225   6.430   −5.828   19.255   1.00   0.00   0.053   0.00   0.00       ATOM   3687   CG2   VAL   225   5.773   −6.818   21.820   1.00   0.00   −0.159   16.15   4.00       ATOM   3688   HG2   VAL   225   6.469   −7.656   21.847   1.00   0.00   0.053   0.00   0.00       ATOM   3689   HG2   VAL   225   6.328   −5.882   21.891   1.00   0.00   0.053   0.00   0.00       ATOM   3690   HG2   VAL   225   5.080   −6.893   22.658   1.00   0.00   0.053   0.00   0.00       ATOM   3691   N   LYS   226S   3.541   −5.188   22.800   1.00   0.00   −0.650   9.00   −17.40       ATOM   3692   HN   LYS   226S   4.377   −4.587   22.807   1.00   0.00   0.440   0.00   0.00       ATOM   3693   CA   LYS   226S   2.757   −5.369   23.982   1.00   0.00   0.158   9.40   4.00       ATOM   3694   HA   LYS   226S   2.607   −6.434   24.153   1.00   0.00   0.053   0.00   0.00       ATOM   3695   C   LYS   226S   1.440   −4.699   23.804   1.00   0.00   0.396   9.82   4.00       ATOM   3696   O   LYS   226S   1.353   −3.478   23.675   1.00   0.00   −0.396   8.17   −17.40       ATOM   3697   CB   LYS   226S   3.411   −4.799   25.252   1.00   0.00   −0.106   12.77   4.00       ATOM   3698   HB1   LYS   226S   2.754   −4.826   26.121   1.00   0.00   0.053   0.00   0.00       ATOM   3699   HB2   LYS   226S   3.714   −3.757   25.147   1.00   0.00   0.053   0.00   0.00       ATOM   3700   CG   LYS   226S   4.674   −5.553   25.669   1.00   0.00   −0.106   12.77   4.00       ATOM   3701   HG1   LYS   226S   5.138   −5.151   26.569   1.00   0.00   0.053   0.00   0.00       ATOM   3702   HG2   LYS   226S   5.455   −5.538   24.909   1.00   0.00   0.053   0.00   0.00       ATOM   3703   CD   LYS   226S   4.425   −7.034   25.967   1.00   0.00   −0.106   12.77   4.00       ATOM   3704   HD1   LYS   226S   5.337   −7.622   26.063   1.00   0.00   0.053   0.00   0.00       ATOM   3705   HD2   LYS   226S   3.842   −7.545   25.200   1.00   0.00   0.053   0.00   0.00       ATOM   3706   CE   LYS   226S   3.660   −7.282   27.270   1.00   0.00   0.099   12.77   4.00       ATOM   3707   HE1   LYS   226S   2.677   −6.811   27.223   1.00   0.00   0.053   0.00   0.00       ATOM   3708   HE2   LYS   226S   4.210   −6.863   28.112   1.00   0.00   0.053   0.00   0.00       ATOM   3709   NZ   LYS   226S   3.484   −8.736   27.488   1.00   0.00   −0.045   13.25   −39.20       ATOM   3710   HZ1   LYS   226S   2.968   −8.892   28.366   1.00   0.00   0.280   0.00   0.00       ATOM   3711   HZ2   LYS   226S   2.953   −9.139   26.702   1.00   0.00   0.280   0.00   0.00       ATOM   3712   HZ3   LYS   226S   4.407   −9.189   27.546   1.00   0.00   0.280   0.00   0.00       ATOM   3713   N   MET   227   0.368   −5.512   23.778   1.00   0.00   −0.650   9.00   −17.40       ATOM   3714   HN   MET   227   0.497   −6.532   23.827   1.00   0.00   0.440   0.00   0.00       ATOM   3715   CA   MET   227   −0.948   −4.967   23.682   1.00   0.00   0.158   9.40   4.00       ATOM   3716   HA   MET   227   −0.860   −4.143   22.973   1.00   0.00   0.053   0.00   0.00       ATOM   3717   C   MET   227   −1.284   −4.530   25.064   1.00   0.00   0.396   9.82   4.00       ATOM   3718   O   MET   227   −0.651   −4.952   26.031   1.00   0.00   −0.396   8.17   −17.40       ATOM   3719   CB   MET   227   −2.020   −5.982   23.248   1.00   0.00   −0.106   12.77   4.00       ATOM   3720   HB1   MET   227   −3.028   −5.569   23.220   1.00   0.00   0.053   0.00   0.00       ATOM   3721   HB2   MET   227   −2.090   −6.851   23.901   1.00   0.00   0.053   0.00   0.00       ATOM   3722   CG   MET   227   −1.792   −6.558   21.850   1.00   0.00   −0.041   12.77   4.00       ATOM   3723   HG1   MET   227   −1.551   −5.735   21.176   1.00   0.00   0.053   0.00   0.00       ATOM   3724   HG2   MET   227   −2.706   −7.058   21.532   1.00   0.00   0.053   0.00   0.00       ATOM   3725   SD   MET   227   −0.438   −7.768   21.750   1.00   0.00   −0.130   16.39   −6.40       ATOM   3726   CE   MET   227   −0.533   −7.972   19.948   1.00   0.00   −0.094   16.15   4.00       ATOM   3727   HE1   MET   227   0.221   −8.688   19.622   1.00   0.00   0.053   0.00   0.00       ATOM   3728   HE2   MET   227   −1.522   −8.337   19.674   1.00   0.00   0.053   0.00   0.00       ATOM   3729   HE3   MET   227   −0.354   −7.012   19.463   1.00   0.00   0.053   0.00   0.00       ATOM   3730   N   LEU   228   −2.286   −3.648   25.195   1.00   0.00   −0.650   9.00   −17.40       ATOM   3731   HN   LEU   228   −2.799   −3.316   24.366   1.00   0.00   0.440   0.00   0.00       ATOM   3732   CA   LEU   228   −2.633   −3.174   26.499   1.00   0.00   0.158   9.40   4.00       ATOM   3733   HA   LEU   228   −1.881   −3.571   27.181   1.00   0.00   0.053   0.00   0.00       ATOM   3734   C   LEU   228   −3.995   −3.699   26.790   1.00   0.00   0.396   9.82   4.00       ATOM   3735   O   LEU   228   −4.903   −3.610   25.964   1.00   0.00   −0.396   8.17   −17.40       ATOM   3736   CB   LEU   228   −2.769   −1.643   26.568   1.00   0.00   −0.106   12.77   4.00       ATOM   3737   HB1   LEU   228   −2.998   −1.368   27.597   1.00   0.00   0.053   0.00   0.00       ATOM   3738   HB2   LEU   228   −3.575   −1.342   25.899   1.00   0.00   0.053   0.00   0.00       ATOM   3739   CG   LEU   228   −1.508   −0.863   26.151   1.00   0.00   −0.053   9.40   4.00       ATOM   3740   HG   LEU   228   −1.684   0.212   26.149   1.00   0.00   0.053   0.00   0.00       ATOM   3741   CD1   LEU   228   −0.338   −1.131   27.105   1.00   0.00   −0.159   16.15   4.00       ATOM   3742   HD1   LEU   228   0.534   −0.564   26.779   1.00   0.00   0.053   0.00   0.00       ATOM   3743   HD1   LEU   228   −0.613   −0.824   28.114   1.00   0.00   0.053   0.00   0.00       ATOM   3744   HD1   LEU   228   −0.101   −2.195   27.100   1.00   0.00   0.053   0.00   0.00       ATOM   3745   CD2   LEU   228   −1.155   −1.110   24.676   1.00   0.00   −0.159   16.15   4.00       ATOM   3746   HD2   LEU   228   −0.260   −0.544   24.416   1.00   0.00   0.053   0.00   0.00       ATOM   3747   HD2   LEU   228   −0.970   −2.172   24.519   1.00   0.00   0.053   0.00   0.00       ATOM   3748   HD2   LEU   228   −1.983   −0.788   24.044   1.00   0.00   0.053   0.00   0.00       ATOM   3749   N   PRO   229   −4.138   −4.268   27.948   1.00   0.00   −0.422   9.00   −17.40       ATOM   3750   CA   PRO   229   −5.424   −4.778   28.318   1.00   0.00   0.158   9.40   4.00       ATOM   3751   HA   PRO   229   −5.940   −5.243   27.478   1.00   0.00   0.053   0.00   0.00       ATOM   3752   CD   PRO   229   −3.062   −5.058   28.517   1.00   0.00   0.105   12.77   4.00       ATOM   3753   HD1   PRO   229   −2.295   −4.325   28.770   1.00   0.00   0.053   0.00   0.00       ATOM   3754   HD2   PRO   229   −2.777   −5.741   27.716   1.00   0.00   0.053   0.00   0.00       ATOM   3755   C   PRO   229   −6.329   −3.709   28.834   1.00   0.00   0.396   9.82   4.00       ATOM   3756   O   PRO   229   −5.894   −2.785   29.520   1.00   0.00   −0.396   8.17   −17.40       ATOM   3757   CB   PRO   229   −5.173   −5.907   29.322   1.00   0.00   −0.106   12.77   4.00       ATOM   3758   HB1   PRO   229   −5.376   −6.822   28.766   1.00   0.00   0.053   0.00   0.00       ATOM   3759   HB2   PRO   229   −5.877   −5.719   30.132   1.00   0.00   0.053   0.00   0.00       ATOM   3760   CG   PRO   229   −3.699   −5.746   29.732   1.00   0.00   −0.106   12.77   4.00       ATOM   3761   HG1   PRO   229   −3.241   −6.714   29.933   1.00   0.00   0.053   0.00   0.00       ATOM   3762   HG2   PRO   229   −3.608   −5.139   30.632   1.00   0.00   0.053   0.00   0.00       ATOM   3763   N   PRO   230   −7.572   −3.900   28.515   1.00   0.00   −0.422   9.00   −17.40       ATOM   3764   CA   PRO   230   −8.666   −3.039   28.870   1.00   0.00   0.158   9.40   4.00       ATOM   3765   HA   PRO   230   −8.543   −2.021   28.498   1.00   0.00   0.053   0.00   0.00       ATOM   3766   CD   PRO   230   −8.007   −5.194   28.015   1.00   0.00   0.105   12.77   4.00       ATOM   3767   HD1   PRO   230   −7.468   −5.925   28.617   1.00   0.00   0.053   0.00   0.00       ATOM   3768   HD2   PRO   230   −7.720   −5.201   26.963   1.00   0.00   0.053   0.00   0.00       ATOM   3769   C   PRO   230   −8.854   −2.912   30.360   1.00   0.00   0.396   9.82   4.00       ATOM   3770   O   PRO   230   −9.458   −1.921   30.768   1.00   0.00   −0.396   8.17   −17.40       ATOM   3771   CB   PRO   230   −9.902   −3.724   28.283   1.00   0.00   −0.106   12.77   4.00       ATOM   3772   HB1   PRO   230   −10.023   −3.264   27.302   1.00   0.00   0.053   0.00   0.00       ATOM   3773   HB2   PRO   230   −10.699   −3.488   28.987   1.00   0.00   0.053   0.00   0.00       ATOM   3774   CG   PRO   230   −9.523   −5.216   28.236   1.00   0.00   −0.106   12.77   4.00       ATOM   3775   HG1   PRO   230   −10.041   −5.725   27.423   1.00   0.00   0.053   0.00   0.00       ATOM   3776   HG2   PRO   230   −9.787   −5.715   29.167   1.00   0.00   0.053   0.00   0.00       ATOM   3777   N   LEU   231   −8.376   −3.896   31.160   1.00   0.00   −0.650   9.00   −17.40       ATOM   3778   HN   LEU   231   −7.784   −4.610   30.712   1.00   0.00   0.440   0.00   0.00       ATOM   3779   CA   LEU   231   −8.612   −4.044   32.579   1.00   0.00   0.158   9.40   4.00       ATOM   3780   HA   LEU   231   −9.600   −4.482   32.715   1.00   0.00   0.053   0.00   0.00       ATOM   3781   C   LEU   231   −8.575   −2.763   33.361   1.00   0.00   0.396   9.82   4.00       ATOM   3782   O   LEU   231   −8.118   −1.718   32.904   1.00   0.00   −0.396   8.17   −17.40       ATOM   3783   CB   LEU   231   −7.692   −5.076   33.257   1.00   0.00   −0.106   12.77   4.00       ATOM   3784   HB1   LEU   231   −7.965   −6.066   32.893   1.00   0.00   0.053   0.00   0.00       ATOM   3785   HB2   LEU   231   −7.838   −5.006   34.334   1.00   0.00   0.053   0.00   0.00       ATOM   3786   CG   LEU   231   −6.192   −4.879   32.980   1.00   0.00   −0.053   9.40   4.00       ATOM   3787   HG   LEU   231   −5.974   −4.860   31.912   1.00   0.00   0.053   0.00   0.00       ATOM   3788   CD1   LEU   231   −5.670   −3.559   33.566   1.00   0.00   −0.159   16.15   4.00       ATOM   3789   HD1   LEU   231   −4.606   −3.459   33.347   1.00   0.00   0.053   0.00   0.00       ATOM   3790   HD1   LEU   231   −6.211   −2.724   33.121   1.00   0.00   0.053   0.00   0.00       ATOM   3791   HD1   LEU   231   −5.820   −3.555   34.645   1.00   0.00   0.053   0.00   0.00       ATOM   3792   CD2   LEU   231   −5.389   −6.103   33.448   1.00   0.00   −0.159   16.15   4.00       ATOM   3793   HD2   LEU   231   −4.330   −5.943   33.243   1.00   0.00   0.053   0.00   0.00       ATOM   3794   HD2   LEU   231   −5.533   −6.245   34.518   1.00   0.00   0.053   0.00   0.00       ATOM   3795   HD2   LEU   231   −5.732   −6.989   32.914   1.00   0.00   0.053   0.00   0.00       ATOM   3796   N   GLU   232   −9.075   −2.866   34.613   1.00   0.00   −0.650   9.00   −17.40       ATOM   3797   HN   GLU   232   −9.351   −3.809   34.920   1.00   0.00   0.440   0.00   0.00       ATOM   3798   CA   GLU   232   −9.263   −1.803   35.563   1.00   0.00   0.158   9.40   4.00       ATOM   3799   HA   GLU   232   −10.160   −1.231   35.325   1.00   0.00   0.053   0.00   0.00       ATOM   3800   C   GLU   232   −8.097   −0.875   35.547   1.00   0.00   0.396   9.82   4.00       ATOM   3801   O   GLU   232   −6.978   −1.260   35.213   1.00   0.00   −0.396   8.17   −17.40       ATOM   3802   CB   GLU   232   −9.424   −2.316   37.005   1.00   0.00   −0.106   12.77   4.00       ATOM   3803   HB1   GLU   232   −9.516   −1.517   37.740   1.00   0.00   0.053   0.00   0.00       ATOM   3804   HB2   GLU   232   −8.584   −2.923   37.344   1.00   0.00   0.053   0.00   0.00       ATOM   3805   CG   GLU   232   −10.662   −3.192   37.203   1.00   0.00   −0.106   12.77   4.00       ATOM   3806   HG1   GLU   232   −10.609   −4.021   36.497   1.00   0.00   0.053   0.00   0.00       ATOM   3807   HG2   GLU   232   −11.545   −2.581   37.014   1.00   0.00   0.053   0.00   0.00       ATOM   3808   CD   GLU   232   −10.658   −3.704   38.635   1.00   0.00   0.399   9.82   4.00       ATOM   3809   OE1   GLU   232   −9.748   −3.299   39.407   1.00   0.00   −0.396   8.17   −18.95       ATOM   3810   OE2   GLU   232   −11.564   −4.510   38.976   1.00   0.00   −0.427   8.17   −18.95       ATOM   3812   N   THR   233   −8.356   0.404   35.899   1.00   0.00   −0.650   9.00   −17.40       ATOM   3813   HN   THR   233   −9.317   0.685   36.137   1.00   0.00   0.440   0.00   0.00       ATOM   3814   CA   THR   233   −7.301   1.369   35.942   1.00   0.00   0.158   9.40   4.00       ATOM   3815   HA   THR   233   −6.350   0.839   36.012   1.00   0.00   0.053   0.00   0.00       ATOM   3816   C   THR   233   −7.503   2.238   37.139   1.00   0.00   0.396   9.82   4.00       ATOM   3817   O   THR   233   −8.621   2.598   37.506   1.00   0.00   −0.396   8.17   −17.40       ATOM   3818   CB   THR   233   −7.262   2.271   34.745   1.00   0.00   0.060   9.40   4.00       ATOM   3819   HB   THR   233   −8.211   2.802   34.682   1.00   0.00   0.053   0.00   0.00       ATOM   3820   OG1   THR   233   −7.074   1.506   33.564   1.00   0.00   −0.537   11.04   −17.40       ATOM   3821   HG1   THR   233   −7.551   1.966   32.776   1.00   0.00   0.424   0.00   0.00       ATOM   3822   CG2   THR   233   −6.100   3.264   34.921   1.00   0.00   −0.159   16.15   4.00       ATOM   3823   HG2   THR   233   −6.056   3.929   34.058   1.00   0.00   0.053   0.00   0.00       ATOM   3824   HG2   THR   233   −6.257   3.852   35.825   1.00   0.00   0.053   0.00   0.00       ATOM   3825   HG2   THR   233   −5.161   2.715   35.004   1.00   0.00   0.053   0.00   0.00       ATOM   3826   N   PRO   234   −6.409   2.537   37.776   1.00   0.00   −0.422   9.00   −17.40       ATOM   3827   CA   PRO   234   −6.448   3.423   38.903   1.00   0.00   0.158   9.40   4.00       ATOM   3828   HA   PRO   234   −7.252   3.116   39.571   1.00   0.00   0.053   0.00   0.00       ATOM   3829   CD   PRO   234   −5.344   1.553   37.894   1.00   0.00   0.105   12.77   4.00       ATOM   3830   HD1   PRO   234   −4.666   1.756   37.064   1.00   0.00   0.053   0.00   0.00       ATOM   3831   HD2   PRO   234   −5.834   0.582   37.818   1.00   0.00   0.053   0.00   0.00       ATOM   3832   C   PRO   234   −6.693   4.815   38.423   1.00   0.00   0.396   9.82   4.00       ATOM   3833   O   PRO   234   −7.080   5.662   39.226   1.00   0.00   −0.396   8.17   −17.40       ATOM   3834   CB   PRO   234   −5.114   3.242   39.623   1.00   0.00   −0.106   12.77   4.00       ATOM   3835   HB1   PRO   234   −5.229   3.376   40.698   1.00   0.00   0.053   0.00   0.00       ATOM   3836   HB2   PRO   234   −4.379   3.966   39.271   1.00   0.00   0.053   0.00   0.00       ATOM   3837   CG   PRO   234   −4.706   1.801   39.270   1.00   0.00   −0.106   12.77   4.00       ATOM   3838   HG1   PRO   234   −5.129   1.197   40.072   1.00   0.00   0.053   0.00   0.00       ATOM   3839   HG2   PRO   234   −3.616   1.825   39.258   1.00   0.00   0.053   0.00   0.00       ATOM   3840   N   LEU   235   −6.460   5.079   37.122   1.00   0.00   −0.650   9.00   −17.40       ATOM   3841   HN   LEU   235   −6.127   4.333   36.494   1.00   0.00   0.440   0.00   0.00       ATOM   3842   CA   LEU   235   −6.676   6.400   36.617   1.00   0.00   0.158   9.40   4.00       ATOM   3843   HA   LEU   235   −6.074   7.076   37.224   1.00   0.00   0.053   0.00   0.00       ATOM   3844   C   LEU   235   −8.122   6.683   36.749   1.00   0.00   0.396   9.82   4.00       ATOM   3845   O   LEU   235   −8.504   7.812   37.049   1.00   0.00   −0.396   8.17   −17.40       ATOM   3846   CB   LEU   235   −6.300   6.593   35.138   1.00   0.00   −0.106   12.77   4.00       ATOM   3847   HB1   LEU   235   −6.657   7.534   34.721   1.00   0.00   0.053   0.00   0.00       ATOM   3848   HB2   LEU   235   −6.701   5.817   34.486   1.00   0.00   0.053   0.00   0.00       ATOM   3849   CG   LEU   235   −4.783   6.588   34.891   1.00   0.00   −0.053   9.40   4.00       ATOM   3850   HG   LEU   235   −4.356   5.600   35.066   1.00   0.00   0.053   0.00   0.00       ATOM   3851   CD1   LEU   235   −4.451   6.987   33.444   1.00   0.00   −0.159   16.15   4.00       ATOM   3852   HD1   LEU   235   −3.370   6.973   33.301   1.00   0.00   0.053   0.00   0.00       ATOM   3853   HD1   LEU   235   −4.916   6.281   32.756   1.00   0.00   0.053   0.00   0.00       ATOM   3854   HD1   LEU   235   −4.830   7.989   33.246   1.00   0.00   0.053   0.00   0.00       ATOM   3855   CD2   LEU   235   −4.057   7.454   35.934   1.00   0.00   −0.159   16.15   4.00       ATOM   3856   HD2   LEU   235   −2.984   7.435   35.739   1.00   0.00   0.053   0.00   0.00       ATOM   3657   HD2   LEU   235   −4.419   8.480   35.870   1.00   0.00   0.053   0.00   0.00       ATOM   3858   HD2   LEU   235   −4.251   7.061   36.932   1.00   0.00   0.053   0.00   0.00       ATOM   3859   N   PHE   236   −8.948   5.646   36.506   1.00   0.00   −0.650   9.00   −17.40       ATOM   3860   HN   PHE   236   −8.540   4.746   36.212   1.00   0.00   0.440   0.00   0.00       ATOM   3861   CA   PHE   236   −10.369   5.745   36.640   1.00   0.00   0.158   9.40   4.00       ATOM   3862   HA   PHE   236   −10.668   6.606   36.042   1.00   0.00   0.053   0.00   0.00       ATOM   3863   C   PHE   236   −10.632   5.934   38.092   1.00   0.00   0.396   9.82   4.00       ATOM   3864   O   PHE   236   −10.900   4.976   38.814   1.00   0.00   −0.396   8.17   −17.40       ATOM   3865   CB   PHE   236   −11.094   4.464   36.187   1.00   0.00   −0.106   12.77   4.00       ATOM   3866   HB1   PHE   236   −10.675   3.613   36.725   1.00   0.00   0.053   0.00   0.00       ATOM   3867   HB2   PHE   236   −10.947   4.337   35.114   1.00   0.00   0.053   0.00   0.00       ATOM   3868   CG   PHE   236   −12.546   4.599   36.493   1.00   0.00   0.000   7.26   0.60       ATOM   3869   CD1   PHE   236   −13.358   5.383   35.709   1.00   0.00   −0.127   10.80   0.60       ATOM   3870   HD1   PHE   236   −12.937   5.916   34.856   1.00   0.00   0.127   0.00   0.00       ATOM   3871   CD2   PHE   236   −13.099   3.924   37.559   1.00   0.00   −0.127   10.80   0.60       ATOM   3872   HD2   PHE   236   −12.465   3.292   38.181   1.00   0.00   0.127   0.00   0.00       ATOM   3873   CE1   PHE   236   −14.697   5.497   35.995   1.00   0.00   −0.127   10.80   0.60       ATOM   3874   HE1   PHE   236   −15.333   6.121   35.368   1.00   0.00   0.127   0.00   0.00       ATOM   3875   CE2   PHE   236   −14.438   4.035   37.849   1.00   0.00   −0.127   10.80   0.60       ATOM   3876   HE2   PHE   236   −14.861   3.495   38.696   1.00   0.00   0.127   0.00   0.00       ATOM   3877   CZ   PHE   236   −15.239   4.829   37.066   1.00   0.00   −0.127   10.80   0.60       ATOM   3878   HZ   PHE   236   −16.300   4.928   37.293   1.00   0.00   0.127   0.00   0.00       ATOM   3879   N   SER   237   −10.551   7.201   38.535   1.00   0.00   −0.650   9.00   −17.40       ATOM   3880   HN   SER   237   −10.352   7.933   37.838   1.00   0.00   0.440   0.00   0.00       ATOM   3881   CA   SER   237   −10.718   7.614   39.892   1.00   0.00   0.158   9.40   4.00       ATOM   3882   HA   SER   237   −11.779   7.496   40.108   1.00   0.00   0.053   0.00   0.00       ATOM   3883   C   SER   237   −10.270   9.034   39.941   1.00   0.00   0.396   9.82   4.00       ATOM   3884   O   SER   237   −11.039   9.961   39.695   1.00   0.00   −0.396   8.17   −17.40       ATOM   3885   CB   SER   237   −9.831   6.875   40.917   1.00   0.00   0.007   12.77   4.00       ATOM   3886   HB1   SER   237   −9.740   7.435   41.847   1.00   0.00   0.053   0.00   0.00       ATOM   3887   HB2   SER   237   −8.822   6.717   40.535   1.00   0.00   0.053   0.00   0.00       ATOM   3888   OG   SER   237   −10.361   5.599   41.244   1.00   0.00   −0.537   11.04   −17.40       ATOM   3889   HG   SER   237   −11.361   5.689   41.469   1.00   0.00   0.424   0.00   0.00       ATOM   3890   N   GLY   238   −8.982   9.228   40.269   1.00   0.00   −0.650   9.00   −17.40       ATOM   3891   HN   GLY   238   −8.380   8.407   40.433   1.00   0.00   0.440   0.00   0.00       ATOM   3892   CA   GLY   238   −8.418   10.535   40.398   1.00   0.00   0.105   9.40   4.00       ATOM   3893   HA1   GLY   238   −9.231   11.225   40.174   1.00   0.00   0.053   0.00   0.00       ATOM   3894   HA2   GLY   238   −7.608   10.574   39.668   1.00   0.00   0.053   0.00   0.00       ATOM   3895   C   GLY   238   −7.943   10.624   41.807   1.00   0.00   0.396   9.82   4.00       ATOM   3896   O   GLY   238   −6.810   11.017   42.077   1.00   0.00   −0.396   8.17   −17.40       ATOM   3897   N   SER   239   −8.829   10.254   42.748   1.00   0.00   −0.650   9.00   −17.40       ATOM   3898   HN   SER   239   −9.774   9.964   42.459   1.00   0.00   0.440   0.00   0.00       ATOM   3899   CA   SER   239   −8.495   10.252   44.139   1.00   0.00   0.158   9.40   4.00       ATOM   3900   HA   SER   239   −8.063   11.224   44.375   1.00   0.00   0.053   0.00   0.00       ATOM   3901   C   SER   239   −7.509   9.151   44.365   1.00   0.00   0.396   9.82   4.00       ATOM   3902   O   SER   239   −6.583   9.281   45.164   1.00   0.00   −0.396   8.17   −17.40       ATOM   3903   CB   SER   239   −9.706   9.980   45.044   1.00   0.00   0.007   12.77   4.00       ATOM   3904   HB1   SER   239   −10.138   9.007   44.809   1.00   0.00   0.053   0.00   0.00       ATOM   3905   HB2   SER   239   −10.465   10.747   44.895   1.00   0.00   0.053   0.00   0.00       ATOM   3906   OG   SER   239   −9.309   9.988   46.408   1.00   0.00   −0.537   11.04   −17.40       ATOM   3907   HG   SER   239   −9.207   10.960   46.730   1.00   0.00   0.424   0.00   0.00       ATOM   3908   N   ALA   240   −7.690   8.034   43.637   1.00   0.00   −0.650   9.00   −17.40       ATOM   3909   HN   ALA   240   −8.445   8.022   42.937   1.00   0.00   0.440   0.00   0.00       ATOM   3910   CA   ALA   240   −6.882   6.860   43.788   1.00   0.00   0.158   9.40   4.00       ATOM   3911   HA   ALA   240   −6.914   6.514   44.821   1.00   0.00   0.053   0.00   0.00       ATOM   3912   C   ALA   240   −5.463   7.164   43.423   1.00   0.00   0.396   9.82   4.00       ATOM   3913   O   ALA   240   −4.543   6.628   44.043   1.00   0.00   −0.396   8.17   −17.40       ATOM   3914   CB   ALA   240   −7.347   5.699   42.892   1.00   0.00   −0.159   16.15   4.00       ATOM   3915   HB1   ALA   240   −6.698   4.836   43.048   1.00   0.00   0.053   0.00   0.00       ATOM   3916   HB2   ALA   240   −8.373   5.432   43.145   1.00   0.00   0.053   0.00   0.00       ATOM   3917   HB3   ALA   240   −7.299   6.004   41.846   1.00   0.00   0.053   0.00   0.00       ATOM   3918   N   TYR   241   −5.271   8.029   42.405   1.00   0.00   −0.650   9.00   −17.40       ATOM   3919   HN   TYR   241   −6.111   8.460   41.993   1.00   0.00   0.440   0.00   0.00       ATOM   3920   CA   TYR   241   −3.999   8.406   41.839   1.00   0.00   0.158   9.40   4.00       ATOM   3921   HA   TYR   241   −3.656   7.691   41.090   1.00   0.00   0.053   0.00   0.00       ATOM   3922   C   TYR   241   −2.920   8.493   42.883   1.00   0.00   0.396   9.82   4.00       ATOM   3923   O   TYR   241   −3.178   8.769   44.051   1.00   0.00   −0.396   8.17   −17.40       ATOM   3924   CB   TYR   241   −4.071   9.747   41.082   1.00   0.00   −0.106   12.77   4.00       ATOM   3925   HB1   TYR   241   −4.381   10.530   41.773   1.00   0.00   0.053   0.00   0.00       ATOM   3926   HB2   TYR   241   −4.795   9.660   40.271   1.00   0.00   0.053   0.00   0.00       ATOM   3927   CG   TYR   241   −2.725   10.066   40.526   1.00   0.00   0.000   7.26   0.60       ATOM   3928   CD1   TYR   241   −1.820   10.793   41.264   1.00   0.00   −0.127   10.80   0.60       ATOM   3929   HD1   TYR   241   −2.090   11.138   42.261   1.00   0.00   0.127   0.00   0.00       ATOM   3930   CD2   TYR   241   −2.368   9.638   39.267   1.00   0.00   −0.127   10.80   0.60       ATOM   3931   HD2   TYR   241   −3.076   9.062   38.672   1.00   0.00   0.127   0.00   0.00       ATOM   3932   CE1   TYR   241   −0.574   11.089   40.753   1.00   0.00   −0.127   10.80   0.60       ATOM   3933   HE1   TYR   241   0.136   11.666   41.344   1.00   0.00   0.127   0.00   0.00       ATOM   3934   CE2   TYR   241   −1.130   9.929   38.754   1.00   0.00   −0.127   10.80   0.60       ATOM   3935   HE2   TYR   241   −0.859   9.583   37.756   1.00   0.00   0.127   0.00   0.00       ATOM   3936   CZ   TYR   241   −0.231   10.654   39.495   1.00   0.00   0.026   7.26   0.60       ATOM   3937   OH   TYR   241   1.044   10.957   38.970   1.00   0.00   −0.451   10.94   −17.40       ATOM   3938   HH   TYR   241   1.562   11.540   39.642   1.00   0.00   0.424   0.00   0.00       ATOM   3939   N   PHE   242   −1.667   8.233   42.445   1.00   0.00   −0.650   9.00   −17.40       ATOM   3940   HN   PHE   242   −1.555   8.012   41.445   1.00   0.00   0.440   0.00   0.00       ATOM   3941   CA   PHE   242   −0.475   8.237   43.253   1.00   0.00   0.158   9.40   4.00       ATOM   3942   HA   PHE   242   −0.629   7.515   44.055   1.00   0.00   0.053   0.00   0.00       ATOM   3943   C   PHE   242   −0.307   9.624   43.780   1.00   0.00   0.396   9.82   4.00       ATOM   3944   O   PHE   242   0.436   10.434   43.228   1.00   0.00   −0.396   8.17   −17.40       ATOM   3945   CB   PHE   242   0.768   7.893   42.406   1.00   0.00   −0.106   12.77   4.00       ATOM   3946   HB1   PHE   242   0.922   8.625   41.613   1.00   0.00   0.053   0.00   0.00       ATOM   3947   HB2   PHE   242   0.668   6.915   41.934   1.00   0.00   0.053   0.00   0.00       ATOM   3948   CG   PHE   242   2.002   7.866   43.241   1.00   0.00   0.000   7.26   0.60       ATOM   3949   CD1   PHE   242   2.403   6.700   43.853   1.00   0.00   −0.127   10.80   0.60       ATOM   3950   HD1   PHE   242   1.808   5.794   43.729   1.00   0.00   0.127   0.00   0.00       ATOM   3951   CD2   PHE   242   2.769   8.997   43.402   1.00   0.00   −0.127   10.80   0.60       ATOM   3952   HD2   PHE   242   2.467   9.926   42.918   1.00   0.00   0.127   0.00   0.00       ATOM   3953   CE1   PHE   242   3.545   6.664   44.619   1.00   0.00   −0.127   10.80   0.60       ATOM   3954   HE1   PHE   242   3.849   5.734   45.100   1.00   0.00   0.127   0.00   0.00       ATOM   3955   CE2   PHE   242   3.912   8.968   44.167   1.00   0.00   −0.127   10.80   0.60       ATOM   3956   HE2   PHE   242   4.509   9.871   44.289   1.00   0.00   0.127   0.00   0.00       ATOM   3957   CZ   PHE   242   4.301   7.800   44.777   1.00   0.00   −0.127   10.80   0.60       ATOM   3958   HZ   PHE   242   5.206   7.774   45.384   1.00   0.00   0.127   0.00   0.00       ATOM   3959   N   VAL   243   −0.980   9.918   44.904   1.00   0.00   −0.650   9.00   −17.40       ATOM   3960   HN   VAL   243   −1.500   9.174   45.391   1.00   0.00   0.440   0.00   0.00       ATOM   3961   CA   VAL   243   −0.987   11.244   45.435   1.00   0.00   0.158   9.40   4.00       ATOM   3962   HA   VAL   243   −1.414   11.938   44.712   1.00   0.00   0.053   0.00   0.00       ATOM   3963   C   VAL   243   0.397   11.680   45.751   1.00   0.00   0.396   9.82   4.00       ATOM   3964   O   VAL   243   1.341   10.891   45.789   1.00   0.00   −0.396   8.17   −17.40       ATOM   3965   CB   VAL   243   −1.799   11.382   46.689   1.00   0.00   −0.053   9.40   4.00       ATOM   3966   HB   VAL   243   −1.706   12.405   47.051   1.00   0.00   0.053   0.00   0.00       ATOM   3967   CG1   VAL   243   −3.267   11.061   46.360   1.00   0.00   −0.159   16.15   4.00       ATOM   3968   HG1   VAL   243   −3.871   11.156   47.262   1.00   0.00   0.053   0.00   0.00       ATOM   3969   HG1   VAL   243   −3.630   11.756   45.603   1.00   0.00   0.053   0.00   0.00       ATOM   3970   HG1   VAL   243   −3.340   10.041   45.980   1.00   0.00   0.053   0.00   0.00       ATOM   3971   CG2   VAL   243   −1.187   10.478   47.772   1.00   0.00   −0.159   16.15   4.00       ATOM   3972   HG2   VAL   243   −1.766   10.567   48.690   1.00   0.00   0.053   0.00   0.00       ATOM   3973   HG2   VAL   243   −1.202   9.442   47.432   1.00   0.00   0.053   0.00   0.00       ATOM   3974   HG2   VAL   243   −0.157   10.782   47.961   1.00   0.00   0.053   0.00   0.00       ATOM   3975   N   VAL   244   0.527   12.999   45.978   1.00   0.00   −0.650   9.00   −17.40       ATOM   3976   HN   VAL   244   −0.296   13.610   45.886   1.00   0.00   0.440   0.00   0.00       ATOM   3977   CA   VAL   244   1.782   13.566   46.342   1.00   0.00   0.158   9.40   4.00       ATOM   3978   HA   VAL   244   2.444   13.316   45.513   1.00   0.00   0.053   0.00   0.00       ATOM   3979   C   VAL   244   2.135   12.898   47.618   1.00   0.00   0.396   9.82   4.00       ATOM   3980   O   VAL   244   3.308   12.725   47.936   1.00   0.00   −0.396   8.17   −17.40       ATOM   3981   CB   VAL   244   1.702   15.041   46.604   1.00   0.00   −0.053   9.40   4.00       ATOM   3982   HB   VAL   244   2.679   15.387   46.939   1.00   0.00   0.053   0.00   0.00       ATOM   3983   CG1   VAL   244   1.302   15.750   45.298   1.00   0.00   −0.159   16.15   4.00       ATOM   3984   HG1   VAL   244   1.239   16.824   45.471   1.00   0.00   0.053   0.00   0.00       ATOM   3985   HG1   VAL   244   2.050   15.549   44.531   1.00   0.00   0.053   0.00   0.00       ATOM   3986   HG1   VAL   244   0.332   15.379   44.964   1.00   0.00   0.053   0.00   0.00       ATOM   3987   CG2   VAL   244   0.725   15.278   47.768   1.00   0.00   −0.159   16.15   4.00       ATOM   3988   HG2   VAL   244   0.654   16.346   47.972   1.00   0.00   0.053   0.00   0.00       ATOM   3989   HG2   VAL   244   −0.259   14.894   47.500   1.00   0.00   0.053   0.00   0.00       ATOM   3990   HG2   VAL   244   1.086   14.761   48.657   1.00   0.00   0.053   0.00   0.00       ATOM   3991   N   SER   245   1.104   12.483   48.376   1.00   0.00   −0.650   9.00   −17.40       ATOM   3992   HN   SER   245   0.137   12.636   48.053   1.00   0.00   0.440   0.00   0.00       ATOM   3993   CA   SER   245   1.341   11.831   49.626   1.00   0.00   0.158   9.40   4.00       ATOM   3994   HA   SER   245   1.881   12.538   50.254   1.00   0.00   0.053   0.00   0.00       ATOM   3995   C   SER   245   2.150   10.616   49.334   1.00   0.00   0.396   9.82   4.00       ATOM   3996   O   SER   245   3.122   10.327   50.029   1.00   0.00   −0.396   8.17   −17.40       ATOM   3997   CB   SER   245   0.045   11.374   50.317   1.00   0.00   0.007   12.77   4.00       ATOM   3998   HB1   SER   245   −0.492   10.673   49.678   1.00   0.00   0.053   0.00   0.00       ATOM   3999   HB2   SER   245   −0.596   12.232   50.515   1.00   0.00   0.053   0.00   0.00       ATOM   4000   OG   SER   245   0.348   10.734   51.547   1.00   0.00   −0.537   11.04   −17.40       ATOM   4001   HG   SER   245   −0.016   11.298   52.327   1.00   0.00   0.424   0.00   0.00       ATOM   4002   N   ARG   246G   1.780   9.877   48.271   1.00   0.00   −0.650   9.00   −17.40       ATOM   4003   HN   ARG   246G   0.962   10.157   47.710   1.00   0.00   0.440   0.00   0.00       ATOM   4004   CA   ARG   246G   2.519   8.702   47.917   1.00   0.00   0.158   9.40   4.00       ATOM   4005   HA   ARG   246G   2.527   8.051   48.791   1.00   0.00   0.053   0.00   0.00       ATOM   4006   C   ARG   246G   3.894   9.143   47.545   1.00   0.00   0.396   9.82   4.00       ATOM   4007   O   ARG   246G   4.880   8.473   47.848   1.00   0.00   −0.396   8.17   −17.40       ATOM   4008   CB   ARG   246G   1.926   7.944   46.722   1.00   0.00   −0.106   12.77   4.00       ATOM   4009   HB1   ARG   246G   2.579   7.164   46.329   1.00   0.00   0.053   0.00   0.00       ATOM   4010   HB2   ARG   246G   1.703   8.580   45.866   1.00   0.00   0.053   0.00   0.00       ATOM   4011   CG   ARG   246G   0.610   7.233   47.037   1.00   0.00   −0.106   12.77   4.00       ATOM   4012   HG1   ARG   246G   −0.234   7.914   47.137   1.00   0.00   0.053   0.00   0.00       ATOM   4013   HG2   ARG   246G   0.638   6.667   47.968   1.00   0.00   0.053   0.00   0.00       ATOM   4014   CD   ARG   246G   0.195   6.227   45.963   1.00   0.00   0.374   12.77   4.00       ATOM   4015   HD1   ARG   246G   0.180   6.759   45.012   1.00   0.00   0.053   0.00   0.00       ATOM   4016   HD2   ARG   246G   −0.794   5.857   46.233   1.00   0.00   0.053   0.00   0.00       ATOM   4017   NE   ARG   246G   1.210   5.136   45.967   1.00   0.00   −0.819   9.00   −24.67       ATOM   4018   HE   ARG   246G   2.000   5.165   45.307   1.00   0.00   0.407   0.00   0.00       ATOM   4019   CZ   ARG   246G   1.092   4.098   46.846   1.00   0.00   0.796   6.95   4.00       ATOM   4020   NH1   ARG   246G   0.040   4.057   47.716   1.00   0.00   −0.746   9.00   −24.67       ATOM   4021   HH1   ARG   246G   −0.049   3.274   48.379   1.00   0.00   0.407   0.00   0.00       ATOM   4022   HH1   ARG   246G   −0.663   4.809   47.708   1.00   0.00   0.407   0.00   0.00       ATOM   4023   NH2   ARG   246G   2.026   3.102   46.857   1.00   0.00   −0.746   9.00   −24.67       ATOM   4024   HH2   ARG   246G   1.936   2.319   47.520   1.00   0.00   0.407   0.00   0.00       ATOM   4025   HH2   ARG   246G   2.820   3.133   46.201   1.00   0.00   0.407   0.00   0.00       ATOM   4026   N   GLU   247   3.987   10.309   46.884   1.00   0.00   −0.650   9.00   −17.40       ATOM   4027   HN   GLU   247   3.128   10.834   46.664   1.00   0.00   0.440   0.00   0.00       ATOM   4028   CA   GLU   247   5.253   10.837   46.478   1.00   0.00   0.158   9.40   4.00       ATOM   4029   HA   GLU   247   5.693   10.122   45.783   1.00   0.00   0.053   0.00   0.00       ATOM   4030   C   GLU   247   6.083   10.990   47.708   1.00   0.00   0.396   9.82   4.00       ATOM   4031   O   GLU   247   7.250   10.601   47.736   1.00   0.00   −0.396   8.17   −17.40       ATOM   4032   CB   GLU   247   5.093   12.227   45.832   1.00   0.00   −0.106   12.77   4.00       ATOM   4033   HB1   GLU   247   4.420   12.815   46.456   1.00   0.00   0.053   0.00   0.00       ATOM   4034   HB2   GLU   247   4.675   12.090   44.834   1.00   0.00   0.053   0.00   0.00       ATOM   4035   CG   GLU   247   6.388   13.024   45.679   1.00   0.00   −0.106   12.77   4.00       ATOM   4036   HG1   GLU   247   6.263   13.701   44.834   1.00   0.00   0.053   0.00   0.00       ATOM   4037   HG2   GLU   247   7.195   12.314   45.498   1.00   0.00   0.053   0.00   0.00       ATOM   4038   CD   GLU   247   6.614   13.796   46.973   1.00   0.00   0.399   9.82   4.00       ATOM   4039   OE1   GLU   247   5.926   14.833   47.169   1.00   0.00   −0.396   8.17   −18.95       ATOM   4040   OE2   GLU   247   7.472   13.356   47.785   1.00   0.00   −0.427   8.17   −18.95       ATOM   4042   N   TYR   248   5.482   11.550   48.769   1.00   0.00   −0.650   9.00   −17.40       ATOM   4043   HN   TYR   248   4.494   11.833   48.690   1.00   0.00   0.440   0.00   0.00       ATOM   4044   CA   TYR   248   6.168   11.766   50.005   1.00   0.00   0.158   9.40   4.00       ATOM   4045   HA   TYR   248   7.115   12.266   49.803   1.00   0.00   0.053   0.00   0.00       ATOM   4046   C   TYR   248   6.419   10.448   50.660   1.00   0.00   0.396   9.82   4.00       ATOM   4047   O   TYR   248   7.362   10.305   51.437   1.00   0.00   −0.396   8.17   −17.40       ATOM   4048   CB   TYR   248   5.386   12.653   50.989   1.00   0.00   −0.106   12.77   4.00       ATOM   4049   HB1   TYR   248   5.929   12.629   51.933   1.00   0.00   0.053   0.00   0.00       ATOM   4050   HB2   TYR   248   4.390   12.219   51.078   1.00   0.00   0.053   0.00   0.00       ATOM   4051   CG   TYR   248   5.350   14.021   50.398   1.00   0.00   0.000   7.26   0.60       ATOM   4052   CD1   TYR   248   6.469   14.819   50.437   1.00   0.00   −0.127   10.80   0.60       ATOM   4053   HD1   TYR   248   7.381   14.445   50.902   1.00   0.00   0.127   0.00   0.00       ATOM   4054   CD2   TYR   248   4.205   14.510   49.816   1.00   0.00   −0.127   10.80   0.60       ATOM   4055   HD2   TYR   248   3.308   13.890   49.785   1.00   0.00   0.127   0.00   0.00       ATOM   4056   CE1   TYR   248   6.450   16.083   49.895   1.00   0.00   −0.127   10.80   0.60       ATOM   4057   HE1   TYR   248   7.344   16.704   49.929   1.00   0.00   0.127   0.00   0.00       ATOM   4058   CE2   TYR   248   4.178   15.773   49.272   1.00   0.00   −0.127   10.80   0.60       ATOM   4059   HE2   TYR   248   3.264   16.148   48.810   1.00   0.00   0.127   0.00   0.00       ATOM   4060   CZ   TYR   248   5.303   16.561   49.311   1.00   0.00   0.026   7.26   0.60       ATOM   4061   OH   TYR   248   5.279   17.858   48.753   1.00   0.00   −0.451   10.94   −17.40       ATOM   4062   HH   TYR   248   6.164   18.339   48.963   1.00   0.00   0.424   0.00   0.00       ATOM   4063   N   VAL   249   5.562   9.450   50.379   1.00   0.00   −0.650   9.00   −17.40       ATOM   4064   HN   VAL   249   4.791   9.615   49.716   1.00   0.00   0.440   0.00   0.00       ATOM   4065   CA   VAL   249   5.704   8.159   50.987   1.00   0.00   0.158   9.40   4.00       ATOM   4066   HA   VAL   249   5.689   8.273   52.070   1.00   0.00   0.053   0.00   0.00       ATOM   4067   C   VAL   249   7.002   7.559   50.556   1.00   0.00   0.396   9.82   4.00       ATOM   4068   O   VAL   249   7.716   6.969   51.365   1.00   0.00   −0.396   8.17   −17.40       ATOM   4069   CB   VAL   249   4.620   7.201   50.587   1.00   0.00   −0.053   9.40   4.00       ATOM   4070   HB   VAL   249   4.598   7.139   49.498   1.00   0.00   0.053   0.00   0.00       ATOM   4071   CG1   VAL   249   4.937   5.826   51.198   1.00   0.00   −0.159   16.15   4.00       ATOM   4072   HG1   VAL   249   4.159   5.115   50.918   1.00   0.00   0.053   0.00   0.00       ATOM   4073   HG1   VAL   249   5.899   5.475   50.825   1.00   0.00   0.053   0.00   0.00       ATOM   4074   HG1   VAL   249   4.977   5.910   52.284   1.00   0.00   0.053   0.00   0.00       ATOM   4075   CG2   VAL   249   3.264   7.776   51.031   1.00   0.00   −0.159   16.15   4.00       ATOM   4076   HG2   VAL   249   2.466   7.089   50.746   1.00   0.00   0.053   0.00   0.00       ATOM   4077   HG2   VAL   249   3.261   7.906   52.113   1.00   0.00   0.053   0.00   0.00       ATOM   4078   HG2   VAL   249   3.102   8.739   50.548   1.00   0.00   0.053   0.00   0.00       ATOM   4079   N   GLY   250   7.353   7.712   49.266   1.00   0.00   −0.650   9.00   −17.40       ATOM   4080   HN   GLY   250   6.754   8.266   48.637   1.00   0.00   0.440   0.00   0.00       ATOM   4081   CA   GLY   250   8.551   7.111   48.758   1.00   0.00   0.105   9.40   4.00       ATOM   4082   HA1   GLY   250   8.646   7.338   47.696   1.00   0.00   0.053   0.00   0.00       ATOM   4083   HA2   GLY   250   8.500   6.031   48.897   1.00   0.00   0.053   0.00   0.00       ATOM   4084   C   GLY   250   9.732   7.658   49.497   1.00   0.00   0.396   9.82   4.00       ATOM   4085   O   GLY   250   9.742   8.804   49.942   1.00   0.00   −0.396   8.17   −17.40       ATOM   4086   N   TYR   251   10.779   6.821   49.629   1.00   0.00   −0.650   9.00   −17.40       ATOM   4087   HN   TYR   251   10.715   5.877   49.220   1.00   0.00   0.440   0.00   0.00       ATOM   4088   CA   TYR   251   11.979   7.197   50.319   1.00   0.00   0.158   9.40   4.00       ATOM   4089   HA   TYR   251   11.718   7.657   51.272   1.00   0.00   0.053   0.00   0.00       ATOM   4090   C   TYR   251   12.745   8.171   49.485   1.00   0.00   0.396   9.82   4.00       ATOM   4091   O   TYR   251   12.521   8.297   48.282   1.00   0.00   −0.396   8.17   −17.40       ATOM   4092   CB   TYR   251   12.883   5.995   50.623   1.00   0.00   −0.106   12.77   4.00       ATOM   4093   HB1   TYR   251   12.494   5.418   51.462   1.00   0.00   0.053   0.00   0.00       ATOM   4094   HB2   TYR   251   13.891   6.321   50.876   1.00   0.00   0.053   0.00   0.00       ATOM   4095   CG   TYR   251   12.865   5.207   49.366   1.00   0.00   0.000   7.26   0.60       ATOM   4096   CD1   TYR   251   13.757   5.451   48.349   1.00   0.00   −0.127   10.80   0.60       ATOM   4097   HD1   TYR   251   14.508   6.232   48.459   1.00   0.00   0.127   0.00   0.00       ATOM   4098   CD2   TYR   251   11.910   4.231   49.209   1.00   0.00   −0.127   10.80   0.60       ATOM   4099   HD2   TYR   251   11.191   4.046   50.007   1.00   0.00   0.127   0.00   0.00       ATOM   4100   CE1   TYR   251   13.702   4.710   47.193   1.00   0.00   −0.127   10.80   0.60       ATOM   4101   HE1   TYR   251   14.413   4.899   46.389   1.00   0.00   0.127   0.00   0.00       ATOM   4102   CE2   TYR   251   11.851   3.488   48.059   1.00   0.00   −0.127   10.80   0.60       ATOM   4103   HE2   TYR   251   11.095   2.710   47.946   1.00   0.00   0.127   0.00   0.00       ATOM   4104   CZ   TYR   251   12.749   3.729   47.051   1.00   0.00   0.026   7.26   0.60       ATOM   4105   OH   TYR   251   12.683   2.965   45.872   1.00   0.00   −0.451   10.94   −17.40       ATOM   4106   HH   TYR   251   12.139   3.475   45.161   1.00   0.00   0.424   0.00   0.00       ATOM   4107   N   VAL   252   13.677   8.899   50.134   1.00   0.00   −0.650   9.00   −17.40       ATOM   4108   HN   VAL   252   13.830   8.735   51.139   1.00   0.00   0.440   0.00   0.00       ATOM   4109   CA   VAL   252   14.460   9.895   49.460   1.00   0.00   0.158   9.40   4.00       ATOM   4110   HA   VAL   252   13.939   10.163   48.540   1.00   0.00   0.053   0.00   0.00       ATOM   4111   C   VAL   252   15.795   9.304   49.166   1.00   0.00   0.396   9.82   4.00       ATOM   4112   O   VAL   252   16.356   8.580   49.981   1.00   0.00   −0.396   8.17   −17.40       ATOM   4113   CB   VAL   252   14.699   11.125   50.289   1.00   0.00   −0.053   9.40   4.00       ATOM   4114   HB   VAL   252   15.226   10.832   51.196   1.00   0.00   0.053   0.00   0.00       ATOM   4115   CG1   VAL   252   15.548   12.109   49.468   1.00   0.00   −0.159   16.15   4.00       ATOM   4116   HG1   VAL   252   15.731   13.008   50.055   1.00   0.00   0.053   0.00   0.00       ATOM   4117   HG1   VAL   252   16.499   11.642   49.211   1.00   0.00   0.053   0.00   0.00       ATOM   4118   HG1   VAL   252   15.016   12.374   48.554   1.00   0.00   0.053   0.00   0.00       ATOM   4119   CG2   VAL   252   13.341   11.691   50.741   1.00   0.00   −0.159   16.15   4.00       ATOM   4120   HG2   VAL   252   13.501   12.584   51.344   1.00   0.00   0.053   0.00   0.00       ATOM   4121   HG2   VAL   252   12.743   11.946   49.865   1.00   0.00   0.053   0.00   0.00       ATOM   4122   HG2   VAL   252   12.814   10.943   51.333   1.00   0.00   0.053   0.00   0.00       ATOM   4123   N   LEU   253   16.335   9.587   47.966   1.00   0.00   −0.650   9.00   −17.40       ATOM   4124   HN   LEU   253   15.851   10.207   47.301   1.00   0.00   0.440   0.00   0.00       ATOM   4125   CA   LEU   253   17.597   9.003   47.639   1.00   0.00   0.158   9.40   4.00       ATOM   4126   HA   LEU   253   18.134   8.787   48.562   1.00   0.00   0.053   0.00   0.00       ATOM   4127   C   LEU   253   18.376   9.973   46.803   1.00   0.00   0.396   9.82   4.00       ATOM   4128   O   LEU   253   17.814   10.771   46.056   1.00   0.00   −0.396   8.17   −17.40       ATOM   4129   CB   LEU   253   17.408   7.625   46.967   1.00   0.00   −0.106   12.77   4.00       ATOM   4130   HB1   LEU   253   16.837   7.777   46.050   1.00   0.00   0.053   0.00   0.00       ATOM   4131   HB2   LEU   253   16.866   6.986   47.664   1.00   0.00   0.053   0.00   0.00       ATOM   4132   CG   LEU   253   18.688   6.874   46.576   1.00   0.00   −0.053   9.40   4.00       ATOM   4133   HG   LEU   253   19.414   6.873   47.388   1.00   0.00   0.053   0.00   0.00       ATOM   4134   CD1   LEU   253   18.395   5.412   46.223   1.00   0.00   −0.159   16.15   4.00       ATOM   4135   HD1   LEU   253   19.323   4.910   45.951   1.00   0.00   0.053   0.00   0.00       ATOM   4136   HD1   LEU   253   17.951   4.911   47.083   1.00   0.00   0.053   0.00   0.00       ATOM   4137   HD1   LEU   253   17.701   5.372   45.382   1.00   0.00   0.053   0.00   0.00       ATOM   4138   CD2   LEU   253   19.372   7.570   45.401   1.00   0.00   −0.159   16.15   4.00       ATOM   4139   HD2   LEU   253   20.278   7.026   45.134   1.00   0.00   0.053   0.00   0.00       ATOM   4140   HD2   LEU   253   18.695   7.589   44.546   1.00   0.00   0.053   0.00   0.00       ATOM   4141   HD2   LEU   253   19.630   8.590   45.683   1.00   0.00   0.053   0.00   0.00       ATOM   4142   N   GLN   254   19.717   9.918   46.934   1.00   0.00   −0.650   9.00   −17.40       ATOM   4143   HN   GLN   254   20.107   9.178   47.535   1.00   0.00   0.440   0.00   0.00       ATOM   4144   CA   GLN   254   20.642   10.816   46.296   1.00   0.00   0.158   9.40   4.00       ATOM   4145   HA   GLN   254   20.545   11.817   46.714   1.00   0.00   0.053   0.00   0.00       ATOM   4146   C   GLN   254   20.370   10.883   44.828   1.00   0.00   0.396   9.82   4.00       ATOM   4147   O   GLN   254   20.148   9.874   44.164   1.00   0.00   −0.396   8.17   −17.40       ATOM   4148   CB   GLN   254   22.103   10.357   46.444   1.00   0.00   −0.106   12.77   4.00       ATOM   4149   HB1   GLN   254   22.740   11.068   45.918   1.00   0.00   0.053   0.00   0.00       ATOM   4150   HB2   GLN   254   22.195   9.363   46.006   1.00   0.00   0.053   0.00   0.00       ATOM   4151   CG   GLN   254   22.594   10.274   47.890   1.00   0.00   −0.106   12.77   4.00       ATOM   4152   HG1   GLN   254   23.411   9.554   47.930   1.00   0.00   0.053   0.00   0.00       ATOM   4153   HG2   GLN   254   21.761   9.948   48.513   1.00   0.00   0.053   0.00   0.00       ATOM   4154   CD   GLN   254   23.071   11.654   48.308   1.00   0.00   0.396   9.82   4.00       ATOM   4155   OE1   GLN   254   23.564   11.837   49.419   1.00   0.00   −0.396   8.17   −17.40       ATOM   4156   NE2   GLN   254   22.933   12.649   47.392   1.00   0.00   −0.879   13.25   −17.40       ATOM   4157   HE2   GLN   254   22.513   12.448   46.472   1.00   0.00   0.440   0.00   0.00       ATOM   4158   HE2   GLN   254   23.247   13.603   47.617   1.00   0.00   0.440   0.00   0.00       ATOM   4159   N   ASN   255   20.396   12.105   44.270   1.00   0.00   −0.650   9.00   −17.40       ATOM   4160   HN   ASN   255   20.570   12.934   44.855   1.00   0.00   0.440   0.00   0.00       ATOM   4161   CA   ASN   255   20.181   12.256   42.863   1.00   0.00   0.158   9.40   4.00       ATOM   4162   HA   ASN   255   19.221   11.793   42.631   1.00   0.00   0.053   0.00   0.00       ATOM   4163   C   ASN   255   21.307   11.565   42.166   1.00   0.00   0.396   9.82   4.00       ATOM   4164   O   ASN   255   21.112   10.894   41.154   1.00   0.00   −0.396   8.17   −17.40       ATOM   4165   CB   ASN   255   20.170   13.728   42.413   1.00   0.00   −0.106   12.77   4.00       ATOM   4166   HB1   ASN   255   19.392   14.254   42.966   1.00   0.00   0.053   0.00   0.00       ATOM   4167   HB2   ASN   255   19.963   13.762   41.343   1.00   0.00   0.053   0.00   0.00       ATOM   4168   CG   ASN   255   21.534   14.335   42.709   1.00   0.00   0.396   9.82   4.00       ATOM   4169   OD1   ASN   255   22.072   14.176   43.804   1.00   0.00   −0.396   8.17   −17.40       ATOM   4170   ND2   ASN   255   22.115   15.045   41.705   1.00   0.00   −0.879   13.25   −17.40       ATOM   4171   HD2   ASN   255   21.629   15.153   40.803   1.00   0.00   0.440   0.00   0.00       ATOM   4172   HD2   ASN   255   23.040   15.474   41.846   1.00   0.00   0.440   0.00   0.00       ATOM   4173   N   GLU   256   22.522   11.686   42.731   1.00   0.00   −0.650   9.00   −17.40       ATOM   4174   HN   GLU   256   22.614   12.196   43.620   1.00   0.00   0.440   0.00   0.00       ATOM   4175   CA   GLU   256   23.689   11.122   42.125   1.00   0.00   0.158   9.40   4.00       ATOM   4176   HA   GLU   256   23.808   11.559   41.133   1.00   0.00   0.053   0.00   0.00       ATOM   4177   C   GLU   256   23.502   9.647   42.025   1.00   0.00   0.396   9.82   4.00       ATOM   4178   O   GLU   256   23.866   9.040   41.018   1.00   0.00   −0.396   8.17   −17.40       ATOM   4179   CB   GLU   256   24.969   11.373   42.938   1.00   0.00   −0.106   12.77   4.00       ATOM   4180   HB1   GLU   256   24.924   10.952   43.942   1.00   0.00   0.053   0.00   0.00       ATOM   4181   HB2   GLU   256   25.188   12.432   43.070   1.00   0.00   0.053   0.00   0.00       ATOM   4182   CG   GLU   256   26.216   10.769   42.290   1.00   0.00   −0.106   12.77   4.00       ATOM   4183   HG1   GLU   256   25.997   9.726   42.058   1.00   0.00   0.053   0.00   0.00       ATOM   4184   HG2   GLU   256   27.033   10.850   43.006   1.00   0.00   0.053   0.00   0.00       ATOM   4185   CD   GLU   256   26.511   11.563   41.026   1.00   0.00   0.399   9.82   4.00       ATOM   4186   OE1   GLU   256   25.879   12.637   40.840   1.00   0.00   −0.396   8.17   −18.95       ATOM   4187   OE2   GLU   256   27.371   11.103   40.227   1.00   0.00   −0.427   8.17   −18.95       ATOM   4189   N   LYS   257S   22.918   9.026   43.066   1.00   0.00   −0.650   9.00   −17.40       ATOM   4190   HN   LYS   257S   22.598   9.563   43.884   1.00   0.00   0.440   0.00   0.00       ATOM   4191   CA   LYS   257S   22.748   7.606   43.016   1.00   0.00   0.158   9.40   4.00       ATOM   4192   HA   LYS   257S   23.748   7.187   42.907   1.00   0.00   0.053   0.00   0.00       ATOM   4193   C   LYS   257S   21.879   7.337   41.831   1.00   0.00   0.396   9.82   4.00       ATOM   4194   O   LYS   257S   22.182   6.451   41.026   1.00   0.00   −0.396   8.17   −17.40       ATOM   4195   CB   LYS   257S   22.021   7.042   44.245   1.00   0.00   −0.106   12.17   4.00       ATOM   4196   HB1   LYS   257S   22.003   5.955   44.162   1.00   0.00   0.053   0.00   0.00       ATOM   4197   HB2   LYS   257S   21.007   7.443   44.256   1.00   0.00   0.053   0.00   0.00       ATOM   4198   CG   LYS   257S   22.675   7.395   45.583   1.00   0.00   −0.106   12.77   4.00       ATOM   4199   HG1   LYS   257S   22.067   6.972   46.382   1.00   0.00   0.053   0.00   0.00       ATOM   4200   HG2   LYS   257S   22.718   8.480   45.666   1.00   0.00   0.053   0.00   0.00       ATOM   4201   CD   LYS   257S   24.096   6.861   45.749   1.00   0.00   −0.106   12.77   4.00       ATOM   4202   HD1   LYS   257S   24.786   7.237   44.994   1.00   0.00   0.053   0.00   0.00       ATOM   4203   HD2   LYS   257S   24.156   5.774   45.684   1.00   0.00   0.053   0.00   0.00       ATOM   4204   CE   LYS   257S   24.723   7.226   47.096   1.00   0.00   0.099   12.77   4.00       ATOM   4205   HE1   LYS   257S   25.685   6.725   47.203   1.00   0.00   0.053   0.00   0.00       ATOM   4206   HE2   LYS   257S   24.065   6.913   47.907   1.00   0.00   0.053   0.00   0.00       ATOM   4207   NZ   LYS   257S   24.927   8.690   47.175   1.00   0.00   −0.045   13.25   −39.20       ATOM   4208   HZ1   LYS   257S   25.349   8.929   48.083   1.00   0.00   0.280   0.00   0.00       ATOM   4209   HZ2   LYS   257S   25.554   8.991   46.415   1.00   0.00   0.280   0.00   0.00       ATOM   4210   HZ3   LYS   257S   24.020   9.169   47.081   1.00   0.00   0.280   0.00   0.00       ATOM   4211   N   ILE   258   20.804   8.144   41.688   1.00   0.00   −0.650   9.00   −17.40       ATOM   4212   HN   ILE   258   20.642   8.869   42.400   1.00   0.00   0.440   0.00   0.00       ATOM   4213   CA   ILE   258   19.874   8.045   40.596   1.00   0.00   0.158   9.40   4.00       ATOM   4214   HA   ILE   258   18.941   8.558   40.831   1.00   0.00   0.053   0.00   0.00       ATOM   4215   C   ILE   258   19.553   6.618   40.298   1.00   0.00   0.396   9.82   4.00       ATOM   4216   O   ILE   258   18.837   5.976   41.059   1.00   0.00   −0.396   8.17   −17.40       ATOM   4217   CB   ILE   258   20.349   8.771   39.362   1.00   0.00   −0.053   9.40   4.00       ATOM   4218   HB   ILE   258   20.346   9.844   39.549   1.00   0.00   0.053   0.00   0.00       ATOM   4219   CG1   ILE   258   19.310   8.638   38.236   1.00   0.00   −0.106   12.77   4.00       ATOM   4220   HG1   ILE   258   19.112   7.578   38.073   1.00   0.00   0.053   0.00   0.00       ATOM   4221   HG1   ILE   258   19.719   9.093   37.334   1.00   0.00   0.053   0.00   0.00       ATOM   4222   CG2   ILE   258   21.773   8.314   39.017   1.00   0.00   −0.159   16.15   4.00       ATOM   4223   HG2   ILE   258   22.117   8.838   38.125   1.00   0.00   0.053   0.00   0.00       ATOM   4224   HG2   ILE   258   22.439   8.538   39.849   1.00   0.00   0.053   0.00   0.00       ATOM   4225   HG2   ILE   258   21.775   7.240   38.830   1.00   0.00   0.053   0.00   0.00       ATOM   4226   CD1   ILE   258   17.983   9.318   38.540   1.00   0.00   −0.159   16.15   4.00       ATOM   4227   HD1   ILE   258   17.302   9.180   37.699   1.00   0.00   0.053   0.00   0.00       ATOM   4228   HD1   ILE   258   17.545   8.878   39.436   1.00   0.00   0.053   0.00   0.00       ATOM   4229   HD1   ILE   258   18.148   10.383   38.702   1.00   0.00   0.053   0.00   0.00       ATOM   4230   N   GLN   259   20.069   6.082   39.179   1.00   0.00   −0.650   9.00   −17.40       ATOM   4231   HN   GLN   259   20.684   6.647   38.577   1.00   0.00   0.440   0.00   0.00       ATOM   4232   CA   GLN   259   19.766   4.725   38.818   1.00   0.00   0.158   9.40   4.00       ATOM   4233   HA   GLN   259   18.696   4.654   38.617   1.00   0.00   0.053   0.00   0.00       ATOM   4234   C   GLN   259   20.147   3.839   39.961   1.00   0.00   0.396   9.82   4.00       ATOM   4235   O   GLN   259   21.325   3.550   40.161   1.00   0.00   −0.396   8.17   −17.40       ATOM   4236   CB   GLN   259   20.523   4.232   37.573   1.00   0.00   −0.106   12.77   4.00       ATOM   4237   HB1   GLN   259   20.355   3.178   37.348   1.00   0.00   0.053   0.00   0.00       ATOM   4238   HB2   GLN   259   21.605   4.335   37.650   1.00   0.00   0.053   0.00   0.00       ATOM   4239   CG   GLN   259   20.145   4.976   36.291   1.00   0.00   −0.106   12.77   4.00       ATOM   4240   HG1   GLN   259   19.057   5.042   36.246   1.00   0.00   0.053   0.00   0.00       ATOM   4241   HG2   GLN   259   20.533   4.409   35.444   1.00   0.00   0.053   0.00   0.00       ATOM   4242   CD   GLN   259   20.770   6.362   36.348   1.00   0.00   0.396   9.82   4.00       ATOM   4243   OE1   GLN   259   20.162   7.351   35.942   1.00   0.00   −0.396   8.17   −17.40       ATOM   4244   NE2   GLN   259   22.029   6.437   36.859   1.00   0.00   −0.879   13.25   −17.40       ATOM   4245   HE2   GLN   259   22.502   5.583   37.188   1.00   0.00   0.440   0.00   0.00       ATOM   4246   HE2   GLN   259   22.508   7.347   36.916   1.00   0.00   0.440   0.00   0.00       ATOM   4247   N   LYS   260S   19.141   3.390   40.744   1.00   0.00   −0.650   9.00   −17.40       ATOM   4248   HN   LYS   260S   18.168   3.642   40.517   1.00   0.00   0.440   0.00   0.00       ATOM   4249   CA   LYS   260S   19.411   2.566   41.888   1.00   0.00   0.158   9.40   4.00       ATOM   4250   HA   LYS   260S   20.101   1.775   41.596   1.00   0.00   0.053   0.00   0.00       ATOM   4251   C   LYS   260S   18.123   1.973   42.371   1.00   0.00   0.396   9.82   4.00       ATOM   4252   O   LYS   260S   17.552   1.084   41.742   1.00   0.00   −0.396   8.17   −17.40       ATOM   4253   CB   LYS   260S   19.983   3.349   43.086   1.00   0.00   −0.106   12.77   4.00       ATOM   4254   HB1   LYS   260S   19.995   2.686   43.951   1.00   0.00   0.053   0.00   0.00       ATOM   4255   HB2   LYS   260S   19.339   4.209   43.269   1.00   0.00   0.053   0.00   0.00       ATOM   4256   CG   LYS   260S   21.407   3.871   42.882   1.00   0.00   −0.106   12.77   4.00       ATOM   4257   HG1   LYS   260S   21.786   4.446   43.726   1.00   0.00   0.053   0.00   0.00       ATOM   4258   HG2   LYS   260S   21.511   4.530   42.020   1.00   0.00   0.053   0.00   0.00       ATOM   4259   CD   LYS   260S   22.440   2.764   42.661   1.00   0.00   −0.106   12.77   4.00       ATOM   4260   HD1   LYS   260S   22.237   2.146   41.785   1.00   0.00   0.053   0.00   0.00       ATOM   4261   HD2   LYS   260S   22.512   2.061   43.491   1.00   0.00   0.053   0.00   0.00       ATOM   4262   CE   LYS   260S   23.864   3.286   42.458   1.00   0.00   0.099   12.77   4.00       ATOM   4263   HE1   LYS   260S   24.183   3.849   43.334   1.00   0.00   0.053   0.00   0.00       ATOM   4264   HE2   LYS   260S   23.901   3.938   41.585   1.00   0.00   0.053   0.00   0.00       ATOM   4265   NZ   LYS   260S   24.794   2.153   42.250   1.00   0.00   −0.045   13.25   −39.20       ATOM   4266   HZ1   LYS   260S   25.749   2.512   42.114   1.00   0.00   0.280   0.00   0.00       ATOM   4267   HZ2   LYS   260S   24.774   1.535   43.074   1.00   0.00   0.280   0.00   0.00       ATOM   4268   HZ3   LYS   260S   24.506   1.620   41.416   1.00   0.00   0.280   0.00   0.00       ATOM   4269   N   LEU   261   17.641   2.475   43.529   1.00   0.00   −0.650   9.00   −17.40       ATOM   4270   HN   LEU   261   18.129   3.275   43.954   1.00   0.00   0.440   0.00   0.00       ATOM   4271   CA   LEU   261   16.483   1.950   44.197   1.00   0.00   0.158   9.40   4.00       ATOM   4272   HA   LEU   261   16.643   0.872   44.237   1.00   0.00   0.053   0.00   0.00       ATOM   4273   C   LEU   261   15.317   2.352   43.332   1.00   0.00   0.396   9.82   4.00       ATOM   4274   O   LEU   261   15.515   2.859   42.231   1.00   0.00   −0.396   8.17   −17.40       ATOM   4275   CB   LEU   261   16.357   2.542   45.620   1.00   0.00   −0.106   12.77   4.00       ATOM   4276   HB1   LEU   261   15.753   3.446   45.544   1.00   0.00   0.053   0.00   0.00       ATOM   4277   HB2   LEU   261   17.365   2.763   45.971   1.00   0.00   0.053   0.00   0.00       ATOM   4278   CG   LEU   261   15.695   1.666   46.717   1.00   0.00   −0.053   9.40   4.00       ATOM   4279   HG   LEU   261   16.334   0.817   46.960   1.00   0.00   0.053   0.00   0.00       ATOM   4280   CD1   LEU   261   15.468   2.491   47.992   1.00   0.00   −0.159   16.15   4.00       ATOM   4281   HD1   LEU   261   15.003   1.864   48.753   1.00   0.00   0.053   0.00   0.00       ATOM   4282   HD1   LEU   261   16.424   2.860   48.361   1.00   0.00   0.053   0.00   0.00       ATOM   4283   HD1   LEU   261   14.814   3.334   47.768   1.00   0.00   0.053   0.00   0.00       ATOM   4284   CD2   LEU   261   14.464   0.867   46.271   1.00   0.00   −0.159   16.15   4.00       ATOM   4285   HD2   LEU   261   14.080   0.290   47.112   1.00   0.00   0.053   0.00   0.00       ATOM   4286   HD2   LEU   261   13.693   1.552   45.919   1.00   0.00   0.053   0.00   0.00       ATOM   4287   HD2   LEU   261   14.742   0.189   45.464   1.00   0.00   0.053   0.00   0.00       ATOM   4288   N   MET   262   14.074   2.089   43.778   1.00   0.00   −0.650   9.00   −17.40       ATOM   4289   HN   MET   262   13.973   1.694   44.724   1.00   0.00   0.440   0.00   0.00       ATOM   4290   CA   MET   262   12.878   2.325   43.015   1.00   0.00   0.158   9.40   4.00       ATOM   4291   HA   MET   262   13.008   1.869   42.033   1.00   0.00   0.053   0.00   0.00       ATOM   4292   C   MET   262   12.531   3.779   42.794   1.00   0.00   0.396   9.82   4.00       ATOM   4293   O   MET   262   12.245   4.151   41.657   1.00   0.00   −0.396   8.17   −17.40       ATOM   4294   CB   MET   262   11.640   1.662   43.644   1.00   0.00   −0.106   12.77   4.00       ATOM   4295   HB1   MET   262   11.388   2.053   44.629   1.00   0.00   0.053   0.00   0.00       ATOM   4296   HB2   MET   262   11.744   0.586   43.785   1.00   0.00   0.053   0.00   0.00       ATOM   4297   CG   MET   262   10.366   1.830   42.814   1.00   0.00   −0.041   12.77   4.00       ATOM   4298   HG1   MET   262   10.534   1.379   41.835   1.00   0.00   0.053   0.00   0.00       ATOM   4299   HG2   MET   262   10.160   2.896   42.716   1.00   0.00   0.053   0.00   0.00       ATOM   4300   SD   MET   262   8.890   1.049   43.532   1.00   0.00   −0.130   16.39   −6.40       ATOM   4301   CE   MET   262   7.776   1.548   42.187   1.00   0.00   −0.094   16.15   4.00       ATOM   4302   HE1   MET   262   6.770   1.180   42.391   1.00   0.00   0.053   0.00   0.00       ATOM   4303   HE2   MET   262   7.756   2.635   42.115   1.00   0.00   0.053   0.00   0.00       ATOM   4304   HE3   MET   262   8.131   1.128   41.245   1.00   0.00   0.053   0.00   0.00       ATOM   4305   N   GLU   263   12.553   4.660   43.828   1.00   0.00   −0.650   9.00   −17.40       ATOM   4306   HN   GLU   263   12.937   4.406   44.749   1.00   0.00   0.440   0.00   0.00       ATOM   4307   CA   GLU   263   12.006   5.975   43.563   1.00   0.00   0.158   9.40   4.00       ATOM   4308   HA   GLU   263   12.151   6.197   42.505   1.00   0.00   0.053   0.00   0.00       ATOM   4309   C   GLU   263   12.645   7.100   44.359   1.00   0.00   0.396   9.82   4.00       ATOM   4310   O   GLU   263   13.776   6.997   44.828   1.00   0.00   −0.396   8.17   −17.40       ATOM   4311   CB   GLU   263   10.484   6.046   43.803   1.00   0.00   −0.106   12.77   4.00       ATOM   4312   HB1   GLU   263   9.999   5.349   43.119   1.00   0.00   0.053   0.00   0.00       ATOM   4313   HB2   GLU   263   10.156   7.067   43.609   1.00   0.00   0.053   0.00   0.00       ATOM   4314   CG   GLU   263   10.040   5.682   45.220   1.00   0.00   −0.106   12.77   4.00       ATOM   4315   HG1   GLU   263   10.517   6.383   45.904   1.00   0.00   0.053   0.00   0.00       ATOM   4316   HG2   GLU   263   10.362   4.658   45.412   1.00   0.00   0.053   0.00   0.00       ATOM   4317   CD   GLU   263   8.521   5.804   45.271   1.00   0.00   0.399   9.82   4.00       ATOM   4318   OE1   GLU   263   7.922   6.197   44.235   1.00   0.00   −0.396   8.17   −18.95       ATOM   4319   OE2   GLU   263   7.939   5.500   46.347   1.00   0.00   −0.427   8.17   −18.95       ATOM   4321   N   TRP   264   11.853   8.196   44.524   1.00   0.00   −0.650   9.00   −17.40       ATOM   4322   HN   TRP   264   10.899   8.041   44.167   1.00   0.00   0.440   0.00   0.00       ATOM   4323   CA   TRP   264   12.019   9.531   45.079   1.00   0.00   0.158   9.40   4.00       ATOM   4324   HA   TRP   264   11.540   10.228   44.391   1.00   0.00   0.053   0.00   0.00       ATOM   4325   C   TRP   264   13.411   10.048   45.297   1.00   0.00   0.396   9.82   4.00       ATOM   4326   O   TRP   264   14.302   9.366   45.800   1.00   0.00   −0.396   8.17   −17.40       ATOM   4327   CB   TRP   264   11.225   9.783   46.375   1.00   0.00   −0.106   12.77   4.00       ATOM   4328   HB1   TRP   264   11.425   9.049   47.156   1.00   0.00   0.053   0.00   0.00       ATOM   4329   HB2   TRP   264   10.144   9.761   46.232   1.00   0.00   0.053   0.00   0.00       ATOM   4330   CG   TRP   264   11.516   11.127   47.008   1.00   0.00   0.000   7.26   0.60       ATOM   4331   CD1   TRP   264   12.467   11.429   47.936   1.00   0.00   −0.177   10.80   0.60       ATOM   4332   HD1   TRP   264   13.171   10.714   48.361   1.00   0.00   0.127   0.00   0.00       ATOM   4333   CD2   TRP   264   10.822   12.356   46.734   1.00   0.00   0.000   6.80   0.60       ATOM   4334   NE1   TRP   264   12.412   12.761   48.258   1.00   0.00   −0.292   9.00   −17.40       ATOM   4335   HE1   TRP   264   13.022   13.242   48.933   1.00   0.00   0.393   0.00   0.00       ATOM   4336   CE2   TRP   264   11.404   13.346   47.527   1.00   0.00   −0.050   6.80   0.60       ATOM   4337   CE3   TRP   264   9.786   12.639   45.896   1.00   0.00   −0.127   10.80   0.60       ATOM   4338   HE3   TRP   264   9.329   11.864   45.279   1.00   0.00   0.127   0.00   0.00       ATOM   4339   CZ2   TRP   264   10.957   14.635   47.491   1.00   0.00   −0.127   10.80   0.60       ATOM   4340   HZ2   TRP   264   11.409   15.409   48.110   1.00   0.00   0.127   0.00   0.00       ATOM   4341   CZ3   TRP   264   9.338   13.940   45.857   1.00   0.00   −0.127   10.80   0.60       ATOM   4342   HZ3   TRP   264   8.513   14.202   45.194   1.00   0.00   0.127   0.00   0.00       ATOM   4343   CH2   TRP   264   9.913   14.918   46.641   1.00   0.00   −0.127   10.80   0.60       ATOM   4344   HH2   TRP   264   9.531   15.937   46.586   1.00   0.00   0.127   0.00   0.00       ATOM   4345   N   ALA   265   13.590   11.329   44.871   1.00   0.00   −0.650   9.00   −17.40       ATOM   4346   HN   ALA   265   12.792   11.765   44.387   1.00   0.00   0.440   0.00   0.00       ATOM   4347   CA   ALA   265   14.770   12.142   45.021   1.00   0.00   0.158   9.40   4.00       ATOM   4348   HA   ALA   265   15.307   11.762   45.889   1.00   0.00   0.053   0.00   0.00       ATOM   4349   C   ALA   265   14.303   13.557   45.224   1.00   0.00   0.396   9.82   4.00       ATOM   4350   O   ALA   265   13.202   13.933   44.818   1.00   0.00   −0.396   8.17   −17.40       ATOM   4351   CB   ALA   265   15.731   12.132   43.818   1.00   0.00   −0.159   16.15   4.00       ATOM   4352   HB1   ALA   265   16.586   12.773   44.030   1.00   0.00   0.053   0.00   0.00       ATOM   4353   HB2   ALA   265   16.077   11.114   43.637   1.00   0.00   0.053   0.00   0.00       ATOM   4354   HB3   ALA   265   15.211   12.500   42.933   1.00   0.00   0.053   0.00   0.00       ATOM   4355   N   GLN   266   15.160   14.391   45.851   1.00   0.00   −0.650   9.00   −17.40       ATOM   4356   HN   GLN   266   16.104   14.045   46.073   1.00   0.00   0.440   0.00   0.00       ATOM   4357   CA   GLN   266   14.820   15.737   46.224   1.00   0.00   0.158   9.40   4.00       ATOM   4358   HA   GLN   266   13.943   15.756   46.871   1.00   0.00   0.053   0.00   0.00       ATOM   4359   C   GLN   266   14.516   16.569   45.021   1.00   0.00   0.396   9.82   4.00       ATOM   4360   O   GLN   266   14.378   16.069   43.906   1.00   0.00   −0.396   8.17   −17.40       ATOM   4361   CB   GLN   266   15.940   16.449   47.001   1.00   0.00   −0.106   12.77   4.00       ATOM   4362   HB1   GLN   266   15.715   17.490   47.231   1.00   0.00   0.053   0.00   0.00       ATOM   4363   HB2   GLN   266   16.890   16.474   46.468   1.00   0.00   0.053   0.00   0.00       ATOM   4364   CG   GLN   266   16.255   15.799   48.352   1.00   0.00   −0.106   12.77   4.00       ATOM   4365   HG1   GLN   266   16.567   14.771   48.164   1.00   0.00   0.053   0.00   0.00       ATOM   4366   HG2   GLN   266   15.348   15.827   48.956   1.00   0.00   0.053   0.00   0.00       ATOM   4367   CD   GLN   266   17.372   16.599   49.006   1.00   0.00   0.396   9.82   4.00       ATOM   4368   OE1   GLN   266   17.852   17.587   48.452   1.00   0.00   −0.396   8.17   −17.40       ATOM   4369   NE2   GLN   266   17.801   16.160   50.219   1.00   0.00   −0.879   13.25   −17.40       ATOM   4370   HE2   GLN   266   17.370   15.327   50.647   1.00   0.00   0.440   0.00   0.00       ATOM   4371   HE2   GLN   266   18.556   16.659   50.709   1.00   0.00   0.440   0.00   0.00       ATOM   4372   N   ASP   267P   14.395   17.892   45.262   1.00   0.00   −0.650   9.00   −17.40       ATOM   4373   HN   ASP   267P   14.562   18.221   46.223   1.00   0.00   0.440   0.00   0.00       ATOM   4374   CA   ASP   267P   14.049   18.870   44.270   1.00   0.00   0.158   9.40   4.00       ATOM   4375   HA   ASP   267P   13.175   18.514   43.724   1.00   0.00   0.053   0.00   0.00       ATOM   4376   C   ASP   267P   15.207   19.037   43.347   1.00   0.00   0.396   9.82   4.00       ATOM   4377   O   ASP   267P   15.576   18.096   42.648   1.00   0.00   −0.396   8.17   −17.40       ATOM   4378   CB   ASP   267P   13.726   20.249   44.870   1.00   0.00   −0.336   12.77   4.00       ATOM   4379   HB1   ASP   267P   14.649   20.678   45.259   1.00   0.00   0.053   0.00   0.00       ATOM   4380   HB2   ASP   267P   12.999   20.112   45.670   1.00   0.00   0.053   0.00   0.00       ATOM   4381   CG   ASP   267P   13.150   21.128   43.768   1.00   0.00   0.297   9.82   4.00       ATOM   4382   OD1   ASP   267P   13.137   20.676   42.592   1.00   0.00   −0.534   8.17   −18.95       ATOM   4383   OD2   ASP   267P   12.709   22.264   44.089   1.00   0.00   −0.534   8.17   −18.95       ATOM   4384   N   THR   268   15.806   20.249   43.352   1.00   0.00   −0.650   9.00   −17.40       ATOM   4385   HN   THR   268   15.461   20.948   44.024   1.00   0.00   0.440   0.00   0.00       ATOM   4386   CA   THR   268   16.887   20.632   42.488   1.00   0.00   0.158   9.40   4.00       ATOM   4387   HA   THR   268   17.009   21.714   42.524   1.00   0.00   0.053   0.00   0.00       ATOM   4388   C   THR   268   16.573   20.206   41.085   1.00   0.00   0.396   9.82   4.00       ATOM   4389   O   THR   268   16.790   19.071   40.666   1.00   0.00   −0.396   8.17   −17.40       ATOM   4390   CB   THR   268   18.231   20.129   42.949   1.00   0.00   0.060   9.40   4.00       ATOM   4391   HB   THR   268   18.433   20.470   43.964   1.00   0.00   0.053   0.00   0.00       ATOM   4392   OG1   THR   268   19.264   20.670   42.139   1.00   0.00   −0.537   11.04   −17.40       ATOM   4393   HG1   THR   268   19.884   21.254   42.717   1.00   0.00   0.424   0.00   0.00       ATOM   4394   CG2   THR   268   18.258   18.592   42.931   1.00   0.00   −0.159   16.15   4.00       ATOM   4395   HG2   THR   268   19.234   18.241   43.266   1.00   0.00   0.053   0.00   0.00       ATOM   4396   HG2   THR   268   17.485   18.206   43.596   1.00   0.00   0.053   0.00   0.00       ATOM   4397   HG2   THR   268   18.073   18.236   41.917   1.00   0.00   0.053   0.00   0.00       ATOM   4398   N   TYR   269   16.037   21.165   40.311   1.00   0.00   −0.650   9.00   −17.40       ATOM   4399   HN   TYR   269   15.958   22.116   40.697   1.00   0.00   0.440   0.00   0.00       ATOM   4400   CA   TYR   269   15.570   20.934   38.978   1.00   0.00   0.158   9.40   4.00       ATOM   4401   HA   TYR   269   14.839   20.125   38.965   1.00   0.00   0.053   0.00   0.00       ATOM   4402   C   TYR   269   16.709   20.559   38.083   1.00   0.00   0.396   9.82   4.00       ATOM   4403   O   TYR   269   16.531   19.774   37.154   1.00   0.00   −0.396   8.17   −17.40       ATOM   4404   CB   TYR   269   14.888   22.172   38.374   1.00   0.00   −0.106   12.77   4.00       ATOM   4405   HB1   TYR   269   15.655   22.934   38.242   1.00   0.00   0.053   0.00   0.00       ATOM   4406   HB2   TYR   269   14.119   22.495   39.076   1.00   0.00   0.053   0.00   0.00       ATOM   4407   CG   TYR   269   14.297   21.762   37.070   1.00   0.00   0.000   7.26   0.60       ATOM   4408   CD1   TYR   269   13.083   21.115   37.042   1.00   0.00   −0.127   10.80   0.60       ATOM   4409   HD1   TYR   269   12.562   20.905   37.976   1.00   0.00   0.127   0.00   0.00       ATOM   4410   CD2   TYR   269   14.945   22.022   35.885   1.00   0.00   −0.127   10.80   0.60       ATOM   4411   HD2   TYR   269   15.906   22.534   35.894   1.00   0.00   0.127   0.00   0.00       ATOM   4412   CE1   TYR   269   12.520   20.730   35.850   1.00   0.00   −0.127   10.80   0.60       ATOM   4413   HE1   TYR   269   11.557   20.217   35.839   1.00   0.00   0.127   0.00   0.00       ATOM   4414   CE2   TYR   269   14.387   21.639   34.688   1.00   0.00   −0.127   10.80   0.60       ATOM   4415   HE2   TYR   269   14.906   21.847   33.752   1.00   0.00   0.127   0.00   0.00       ATOM   4416   CZ   TYR   269   13.174   20.993   34.671   1.00   0.00   0.026   7.26   0.60       ATOM   4417   OH   TYR   269   12.598   20.599   33.446   1.00   0.00   −0.451   10.94   −17.40       ATOM   4418   HH   TYR   269   12.186   21.420   32.979   1.00   0.00   0.424   0.00   0.00       ATOM   4419   N   SER   270   17.919   21.094   38.338   1.00   0.00   −0.650   9.00   −17.40       ATOM   4420   HN   SER   270   18.058   21.684   39.170   1.00   0.00   0.440   0.00   0.00       ATOM   4421   CA   SER   270   19.012   20.837   37.444   1.00   0.00   0.158   9.40   4.00       ATOM   4422   HA   SER   270   18.777   21.176   36.435   1.00   0.00   0.053   0.00   0.00       ATOM   4423   C   SER   270   19.317   19.369   37.380   1.00   0.00   0.396   9.82   4.00       ATOM   4424   O   SER   270   19.726   18.887   36.325   1.00   0.00   −0.396   8.17   −17.40       ATOM   4425   CB   SER   270   20.286   21.674   37.721   1.00   0.00   0.007   12.77   4.00       ATOM   4426   HB1   SER   270   20.119   22.745   37.614   1.00   0.00   0.053   0.00   0.00       ATOM   4427   HB2   SER   270   21.106   21.430   37.046   1.00   0.00   0.053   0.00   0.00       ATOM   4428   OG   SER   270   20.792   21.488   39.033   1.00   0.00   −0.537   11.04   −17.40       ATOM   4429   HG   SER   270   20.787   22.387   39.534   1.00   0.00   0.424   0.00   0.00       ATOM   4430   N   PRO   271   19.141   18.612   38.427   1.00   0.00   −0.422   9.00   −17.40       ATOM   4431   CA   PRO   271   19.399   17.207   38.302   1.00   0.00   0.158   9.40   4.00       ATOM   4432   HA   PRO   271   20.388   17.031   37.879   1.00   0.00   0.053   0.00   0.00       ATOM   4433   CD   PRO   271   19.458   19.081   39.765   1.00   0.00   0.105   12.77   4.00       ATOM   4434   HD1   PRO   271   18.529   19.483   40.170   1.00   0.00   0.053   0.00   0.00       ATOM   4435   HD2   PRO   271   20.228   19.842   39.641   1.00   0.00   0.053   0.00   0.00       ATOM   4436   C   PRO   271   18.395   16.563   37.412   1.00   0.00   0.396   9.82   4.00       ATOM   4437   O   PRO   271   18.560   15.389   37.094   1.00   0.00   −0.396   8.17   −17.40       ATOM   4438   CB   PRO   271   19.445   16.654   39.722   1.00   0.00   −0.106   12.77   4.00       ATOM   4439   HB1   PRO   271   20.115   15.796   39.788   1.00   0.00   0.053   0.00   0.00       ATOM   4440   HB2   PRO   271   18.457   16.329   40.050   1.00   0.00   0.053   0.00   0.00       ATOM   4441   CG   PRO   271   19.958   17.850   40.538   1.00   0.00   −0.106   12.77   4.00       ATOM   4442   HG1   PRO   271   21.041   17.733   40.535   1.00   0.00   0.053   0.00   0.00       ATOM   4443   HG2   PRO   271   19.499   17.724   41.518   1.00   0.00   0.053   0.00   0.00       ATOM   4444   N   ASP   272P   17.339   17.286   37.005   1.00   0.00   −0.650   9.00   −17.40       ATOM   4445   HN   ASP   272P   17.218   18.262   37.309   1.00   0.00   0.440   0.00   0.00       ATOM   4446   CA   ASP   272P   16.386   16.666   36.138   1.00   0.00   0.158   9.40   4.00       ATOM   4447   HA   ASP   272P   16.007   15.798   36.678   1.00   0.00   0.053   0.00   0.00       ATOM   4448   C   ASP   272P   17.136   16.293   34.901   1.00   0.00   0.396   9.82   4.00       ATOM   4449   O   ASP   272P   16.969   15.201   34.358   1.00   0.00   −0.396   8.17   −17.40       ATOM   4450   CB   ASP   272P   15.230   17.608   35.756   1.00   0.00   −0.336   12.77   4.00       ATOM   4451   HB1   ASP   272P   15.588   18.283   34.979   1.00   0.00   0.053   0.00   0.00       ATOM   4452   HB2   ASP   272P   14.937   18.161   36.648   1.00   0.00   0.053   0.00   0.00       ATOM   4453   CG   ASP   272P   14.078   16.755   35.244   1.00   0.00   0.297   9.82   4.00       ATOM   4454   OD1   ASP   272P   14.269   15.516   35.120   1.00   0.00   −0.534   8.17   −18.95       ATOM   4455   OD2   ASP   272P   12.991   17.332   34.970   1.00   0.00   −0.534   8.17   −18.95       ATOM   4456   N   GLU   273   18.003   17.206   34.430   1.00   0.00   −0.650   9.00   −17.40       ATOM   4457   HN   GLU   273   18.096   18.107   34.920   1.00   0.00   0.440   0.00   0.00       ATOM   4458   CA   GLU   273   18.801   16.961   33.266   1.00   0.00   0.158   9.40   4.00       ATOM   4459   HA   GLU   273   18.132   16.671   32.455   1.00   0.00   0.053   0.00   0.00       ATOM   4460   C   GLU   273   19.760   15.858   33.588   1.00   0.00   0.396   9.82   4.00       ATOM   4461   O   GLU   273   20.070   15.019   32.745   1.00   0.00   −0.396   8.17   −17.40       ATOM   4462   CB   GLU   273   19.619   18.192   32.836   1.00   0.00   −0.106   12.77   4.00       ATOM   4463   HB1   GLU   273   20.350   18.408   33.614   1.00   0.00   0.053   0.00   0.00       ATOM   4464   HB2   GLU   273   18.936   19.032   32.709   1.00   0.00   0.053   0.00   0.00       ATOM   4465   CG   GLU   273   20.377   18.002   31.520   1.00   0.00   −0.106   12.77   4.00       ATOM   4466   HG1   GLU   273   20.604   18.983   31.103   1.00   0.00   0.053   0.00   0.00       ATOM   4467   HG2   GLU   273   19.747   17.436   30.832   1.00   0.00   0.053   0.00   0.00       ATOM   4468   CD   GLU   273   21.663   17.240   31.804   1.00   0.00   0.399   9.82   4.00       ATOM   4469   OE1   GLU   273   22.080   17.197   32.992   1.00   0.00   −0.396   8.17   −18.95       ATOM   4470   OE2   GLU   273   22.251   16.694   30.832   1.00   0.00   −0.427   8.17   −18.95       ATOM   4472   N   TYR   274   20.268   15.840   34.831   1.00   0.00   −0.650   9.00   −17.40       ATOM   4473   HN   TYR   274   19.960   16.546   35.514   1.00   0.00   0.440   0.00   0.00       ATOM   4474   CA   TYR   274   21.231   14.854   35.221   1.00   0.00   0.158   9.40   4.00       ATOM   4475   HA   TYR   274   22.078   14.880   34.535   1.00   0.00   0.053   0.00   0.00       ATOM   4476   C   TYR   274   20.603   13.498   35.182   1.00   0.00   0.396   9.82   4.00       ATOM   4477   O   TYR   274   21.236   12.527   34.773   1.00   0.00   −0.396   8.17   −17.40       ATOM   4478   CB   TYR   274   21.769   15.078   36.646   1.00   0.00   −0.106   12.77   4.00       ATOM   4479   HB1   TYR   274   20.926   15.027   37.335   1.00   0.00   0.053   0.00   0.00       ATOM   4480   HB2   TYR   274   22.239   16.060   36.677   1.00   0.00   0.053   0.00   0.00       ATOM   4481   CG   TYR   274   22.761   14.003   36.938   1.00   0.00   0.000   7.26   0.60       ATOM   4482   CD1   TYR   274   22.356   12.791   37.445   1.00   0.00   −0.127   10.80   0.60       ATOM   4483   HD1   TYR   274   21.297   12.613   37.636   1.00   0.00   0.127   0.00   0.00       ATOM   4484   CD2   TYR   274   24.102   14.210   36.701   1.00   0.00   −0.127   10.80   0.60       ATOM   4485   HD2   TYR   274   24.436   15.165   36.297   1.00   0.00   0.127   0.00   0.00       ATOM   4486   CE1   TYR   274   23.273   11.800   37.713   1.00   0.00   −0.127   10.80   0.60       ATOM   4487   HE1   TYR   274   22.939   10.842   38.114   1.00   0.00   0.127   0.00   0.00       ATOM   4488   CE2   TYR   274   25.022   13.226   36.967   1.00   0.00   −0.127   10.80   0.60       ATOM   4489   HE2   TYR   274   26.080   13.403   36.775   1.00   0.00   0.127   0.00   0.00       ATOM   4490   CZ   TYR   274   24.609   12.018   37.474   1.00   0.00   0.026   7.26   0.60       ATOM   4491   OH   TYR   274   25.552   11.005   37.748   1.00   0.00   −0.451   10.94   −17.40       ATOM   4492   HH   TYR   274   25.084   10.219   38.223   1.00   0.00   0.424   0.00   0.00       ATOM   4493   N   LEU   275   19.326   13.402   35.583   1.00   0.00   −0.650   9.00   −17.40       ATOM   4494   HN   LEU   275   18.801   14.257   35.817   1.00   0.00   0.440   0.00   0.00       ATOM   4495   CA   LEU   275   18.682   12.128   35.690   1.00   0.00   0.158   9.40   4.00       ATOM   4496   HA   LEU   275   19.223   11.542   36.432   1.00   0.00   0.053   0.00   0.00       ATOM   4497   C   LEU   275   18.735   11.480   34.356   1.00   0.00   0.396   9.82   4.00       ATOM   4498   O   LEU   275   19.129   10.324   34.223   1.00   0.00   −0.396   8.17   −17.40       ATOM   4499   CB   LEU   275   17.202   12.244   36.073   1.00   0.00   −0.106   12.77   4.00       ATOM   4500   HB1   LEU   275   16.701   11.278   36.147   1.00   0.00   0.053   0.00   0.00       ATOM   4501   HB2   LEU   275   16.617   12.821   35.356   1.00   0.00   0.053   0.00   0.00       ATOM   4502   CG   LEU   275   16.980   12.930   37.434   1.00   0.00   −0.053   9.40   4.00       ATOM   4503   HG   LEU   275   17.381   13.943   37.433   1.00   0.00   0.053   0.00   0.00       ATOM   4504   CD1   LEU   275   15.485   13.019   37.772   1.00   0.00   −0.159   16.15   4.00       ATOM   4505   HD1   LEU   275   15.358   13.507   38.738   1.00   0.00   0.053   0.00   0.00       ATOM   4506   HD1   LEU   275   14.972   13.596   37.003   1.00   0.00   0.053   0.00   0.00       ATOM   4507   HD1   LEU   275   15.061   12.015   37.814   1.00   0.00   0.053   0.00   0.00       ATOM   4508   CD2   LEU   275   17.812   12.264   38.541   1.00   0.00   −0.159   16.15   4.00       ATOM   4509   HD2   LEU   275   17.631   12.772   39.487   1.00   0.00   0.053   0.00   0.00       ATOM   4510   HD2   LEU   275   17.524   11.216   38.631   1.00   0.00   0.053   0.00   0.00       ATOM   4511   HD2   LEU   275   18.870   12.329   38.289   1.00   0.00   0.053   0.00   0.00       ATOM   4512   N   TRP   276   18.339   12.224   33.316   1.00   0.00   −0.650   9.00   −17.40       ATOM   4513   HN   TRP   276   17.985   13.179   33.463   1.00   0.00   0.440   0.00   0.00       ATOM   4514   CA   TRP   276   18.413   11.678   32.003   1.00   0.00   0.158   9.40   4.00       ATOM   4515   HA   TRP   276   19.446   11.344   31.905   1.00   0.00   0.053   0.00   0.00       ATOM   4516   C   TRP   276   18.058   12.806   31.114   1.00   0.00   0.396   9.82   4.00       ATOM   4517   O   TRP   276   18.126   13.964   31.518   1.00   0.00   −0.396   8.17   −17.40       ATOM   4518   CB   TRP   276   17.444   10.504   31.750   1.00   0.00   −0.106   12.77   4.00       ATOM   4519   HB1   TRP   276   17.604   9.765   32.535   1.00   0.00   0.053   0.00   0.00       ATOM   4520   HB2   TRP   276   17.672   10.089   30.768   1.00   0.00   0.053   0.00   0.00       ATOM   4521   CG   TRP   276   15.970   10.836   31.754   1.00   0.00   0.000   7.26   0.60       ATOM   4522   CD1   TRP   276   15.122   11.018   32.807   1.00   0.00   −0.177   10.80   0.60       ATOM   4523   HD1   TRP   276   15.412   10.981   33.856   1.00   0.00   0.127   0.00   0.00       ATOM   4524   CD2   TRP   276   15.169   10.951   30.565   1.00   0.00   0.000   6.80   0.60       ATOM   4525   NE1   TRP   276   13.847   11.254   32.350   1.00   0.00   −0.292   9.00   −17.40       ATOM   4526   HE1   TRP   276   13.020   11.433   32.938   1.00   0.00   0.393   0.00   0.00       ATOM   4527   CE2   TRP   276   13.861   11.210   30.972   1.00   0.00   −0.050   6.80   0.60       ATOM   4528   CE3   TRP   276   15.495   10.836   29.244   1.00   0.00   −0.127   10.80   0.60       ATOM   4529   HE3   TRP   276   16.516   10.621   28.929   1.00   0.00   0.127   0.00   0.00       ATOM   4530   CZ2   TRP   276   12.856   11.362   30.059   1.00   0.00   −0.127   10.80   0.60       ATOM   4531   HZ2   TRP   276   11.830   11.556   30.372   1.00   0.00   0.127   0.00   0.00       ATOM   4532   CZ3   TRP   276   14.484   11.001   28.324   1.00   0.00   −0.127   10.80   0.60       ATOM   4533   HZ3   TRP   276   14.709   10.925   27.260   1.00   0.00   0.127   0.00   0.00       ATOM   4534   CH2   TRP   276   13.190   11.260   28.726   1.00   0.00   −0.127   10.80   0.60       ATOM   4535   HH2   TRP   276   12.413   11.386   27.971   1.00   0.00   0.127   0.00   0.00       ATOM   4536   H   ALA   277   17.683   12.507   29.867   1.00   0.00   −0.650   9.00   −17.40       ATOM   4537   HN   ALA   277   17.645   11.529   29.543   1.00   0.00   0.440   0.00   0.00       ATOM   4538   CA   ALA   277   17.336   13.583   28.999   1.00   0.00   0.158   9.40   4.00       ATOM   4539   HA   ALA   277   18.060   14.381   29.158   1.00   0.00   0.053   0.00   0.00       ATOM   4540   C   ALA   277   15.956   14.024   29.357   1.00   0.00   0.396   9.82   4.00       ATOM   4541   O   ALA   277   15.004   13.787   28.616   1.00   0.00   −0.396   8.17   −17.40       ATOM   4542   CB   ALA   277   17.336   13.187   27.514   1.00   0.00   −0.159   16.15   4.00       ATOM   4543   HB1   ALA   277   17.063   14.050   26.907   1.00   0.00   0.053   0.00   0.00       ATOM   4544   HB2   ALA   277   18.330   12.842   27.229   1.00   0.00   0.053   0.00   0.00       ATOM   4545   HB3   ALA   277   16.614   12.386   27.350   1.00   0.00   0.053   0.00   0.00       ATOM   4546   N   THR   278   15.817   14.676   30.525   1.00   0.00   −0.650   9.00   −17.40       ATOM   4547   HN   THR   278   16.637   14.815   31.132   1.00   0.00   0.440   0.00   0.00       ATOM   4548   CA   THR   278   14.543   15.177   30.931   1.00   0.00   0.158   9.40   4.00       ATOM   4549   HA   THR   278   13.818   14.415   30.640   1.00   0.00   0.053   0.00   0.00       ATOM   4550   C   THR   278   14.360   16.460   30.198   1.00   0.00   0.396   9.82   4.00       ATOM   4551   O   THR   278   15.333   17.139   29.873   1.00   0.00   −0.396   8.17   −17.40       ATOM   4552   CB   THR   278   14.477   15.524   32.382   1.00   0.00   0.060   9.40   4.00       ATOM   4553   HB   THR   278   14.851   14.663   32.936   1.00   0.00   0.053   0.00   0.00       ATOM   4554   OG1   THR   278   13.140   15.805   32.767   1.00   0.00   −0.537   11.04   −17.40       ATOM   4555   HG1   THR   278   13.008   16.824   32.833   1.00   0.00   0.424   0.00   0.00       ATOM   4556   CG2   THR   278   15.362   16.764   32.594   1.00   0.00   −0.159   16.15   4.00       ATOM   4557   HG2   THR   278   15.340   17.050   33.645   1.00   0.00   0.053   0.00   0.00       ATOM   4558   HG2   THR   278   16.386   16.534   32.301   1.00   0.00   0.053   0.00   0.00       ATOM   4559   HG2   THR   278   14.986   17.587   31.985   1.00   0.00   0.053   0.00   0.00       ATOM   4560   N   ILE   279   13.100   16.825   29.908   1.00   0.00   −0.650   9.00   −17.40       ATOM   4561   HN   ILE   279   12.304   16.224   30.167   1.00   0.00   0.440   0.00   0.00       ATOM   4562   CA   ILE   279   12.888   18.067   29.230   1.00   0.00   0.158   9.40   4.00       ATOM   4563   HA   ILE   279   13.609   18.106   28.413   1.00   0.00   0.053   0.00   0.00       ATOM   4564   C   ILE   279   13.117   19.149   30.233   1.00   0.00   0.396   9.82   4.00       ATOM   4565   O   ILE   279   12.620   19.087   31.356   1.00   0.00   −0.396   8.17   −17.40       ATOM   4566   CB   ILE   279   11.500   18.224   28.673   1.00   0.00   −0.053   9.40   4.00       ATOM   4567   HB   ILE   279   11.299   17.389   28.001   1.00   0.00   0.053   0.00   0.00       ATOM   4568   CG1   ILE   279   11.423   19.471   27.776   1.00   0.00   −0.106   12.77   4.00       ATOM   4569   HG1   ILE   279   12.238   19.539   27.055   1.00   0.00   0.053   0.00   0.00       ATOM   4570   HG1   ILE   279   11.453   20.408   28.331   1.00   0.00   0.053   0.00   0.00       ATOM   4571   CG2   ILE   279   10.502   18.222   29.841   1.00   0.00   −0.159   16.15   4.00       ATOM   4572   HG2   ILE   279   9.489   18.335   29.454   1.00   0.00   0.053   0.00   0.00       ATOM   4573   HG2   ILE   279   10.579   17.280   30.384   1.00   0.00   0.053   0.00   0.00       ATOM   4574   HG2   ILE   279   10.727   19.049   30.514   1.00   0.00   0.053   0.00   0.00       ATOM   4575   CD1   ILE   279   10.145   19.543   26.941   1.00   0.00   −0.159   16.15   4.00       ATOM   4576   HD1   ILE   279   10.158   20.447   26.332   1.00   0.00   0.053   0.00   0.00       ATOM   4577   HD1   ILE   279   10.085   18.669   26.291   1.00   0.00   0.053   0.00   0.00       ATOM   4578   HD1   ILE   279   9.278   19.563   27.602   1.00   0.00   0.053   0.00   0.00       ATOM   4579   N   GLN   280   13.927   20.153   29.853   1.00   0.00   −0.650   9.00   −17.40       ATOM   4580   HN   GLN   280   14.336   20.128   28.908   1.00   0.00   0.440   0.00   0.00       ATOM   4581   CA   GLN   280   14.242   21.257   30.713   1.00   0.00   0.158   9.40   4.00       ATOM   4582   HA   GLN   280   14.537   20.880   31.692   1.00   0.00   0.053   0.00   0.00       ATOM   4583   C   GLN   280   13.038   22.135   30.857   1.00   0.00   0.396   9.82   4.00       ATOM   4584   O   GLN   280   12.790   22.681   31.930   1.00   0.00   −0.396   8.17   −17.40       ATOM   4585   CB   GLN   280   15.383   22.129   30.165   1.00   0.00   −0.106   12.77   4.00       ATOM   4586   HB1   GLN   280   16.299   21.572   29.971   1.00   0.00   0.053   0.00   0.00       ATOM   4587   HB2   GLN   280   15.674   22.934   30.838   1.00   0.00   0.053   0.00   0.00       ATOM   4588   CG   GLN   280   15.042   22.816   28.840   1.00   0.00   −0.106   12.77   4.00       ATOM   4589   HG1   GLN   280   14.172   23.452   29.004   1.00   0.00   0.053   0.00   0.00       ATOM   4590   HG2   GLN   280   14.823   22.040   28.105   1.00   0.00   0.053   0.00   0.00       ATOM   4591   CD   GLN   280   16.248   23.643   28.415   1.00   0.00   0.396   9.82   4.00       ATOM   4592   OE1   GLN   280   17.275   23.659   29.091   1.00   0.00   −0.396   8.17   −17.40       ATOM   4593   NE2   GLN   280   16.122   24.350   27.260   1.00   0.00   −0.879   13.25   −17.40       ATOM   4594   HE2   GLN   280   15.243   24.308   26.724   1.00   0.00   0.440   0.00   0.00       ATOM   4595   HE2   GLN   280   16.905   24.927   26.921   1.00   0.00   0.440   0.00   0.00       ATOM   4596   N   ARG   281G   12.261   22.282   29.765   1.00   0.00   −0.650   9.00   −17.40       ATOM   4597   HN   ARG   281G   12.497   21.739   28.921   1.00   0.00   0.440   0.00   0.00       ATOM   4598   CA   ARG   281G   11.120   23.156   29.716   1.00   0.00   0.158   9.40   4.00       ATOM   4599   HA   ARG   281G   11.429   24.145   30.053   1.00   0.00   0.053   0.00   0.00       ATOM   4600   C   ARG   281G   10.061   22.601   30.617   1.00   0.00   0.396   9.82   4.00       ATOM   4601   O   ARG   281G   10.387   21.939   31.602   1.00   0.00   −0.396   8.17   −17.40       ATOM   4602   CB   ARG   281G   10.537   23.296   28.296   1.00   0.00   −0.106   12.77   4.00       ATOM   4603   HB1   ARG   281G   9.988   22.383   28.061   1.00   0.00   0.053   0.00   0.00       ATOM   4604   HB2   ARG   281G   11.364   23.437   27.600   1.00   0.00   0.053   0.00   0.00       ATOM   4605   CG   ARG   281G   9.574   24.474   28.115   1.00   0.00   −0.106   12.77   4.00       ATOM   4606   HG1   ARG   281G   10.040   25.445   28.279   1.00   0.00   0.053   0.00   0.00       ATOM   4607   HG2   ARG   281G   8.722   24.447   28.794   1.00   0.00   0.053   0.00   0.00       ATOM   4608   CD   ARG   281G   8.966   24.554   26.714   1.00   0.00   0.374   12.77   4.00       ATOM   4609   HD1   ARG   281G   9.787   24.494   26.000   1.00   0.00   0.053   0.00   0.00       ATOM   4610   HD2   ARG   281G   8.441   25.506   26.642   1.00   0.00   0.053   0.00   0.00       ATOM   4611   NE   ARG   281G   8.031   23.402   26.570   1.00   0.00   −0.819   9.00   −24.67       ATOM   4612   HE   ARG   281G   7.923   22.727   27.341   1.00   0.00   0.407   0.00   0.00       ATOM   4613   CZ   ARG   281G   7.318   23.240   25.418   1.00   0.00   0.796   6.95   4.00       ATOM   4614   NH1   ARG   281G   7.463   24.131   24.395   1.00   0.00   −0.746   9.00   −24.67       ATOM   4615   HH1   ARG   281G   6.924   24.008   23.525   1.00   0.00   0.407   0.00   0.00       ATOM   4616   HH1   ARG   281G   8.110   24.926   24.492   1.00   0.00   0.407   0.00   0.00       ATOM   4617   NH2   ARG   281G   6.460   22.185   25.289   1.00   0.00   −0.746   9.00   −24.67       ATOM   4618   HH2   ARG   281G   5.921   22.062   24.419   1.00   0.00   0.407   0.00   0.00       ATOM   4619   HH2   ARG   281G   6.351   21.512   26.061   1.00   0.00   0.407   0.00   0.00       ATOM   4620   N   ILE   282   8.772   22.910   30.319   1.00   0.00   −0.650   9.00   −17.40       ATOM   4621   HN   ILE   282   8.585   23.515   29.507   1.00   0.00   0.440   0.00   0.00       ATOM   4622   CA   ILE   282   7.656   22.428   31.088   1.00   0.00   0.158   9.40   4.00       ATOM   4623   HA   ILE   282   7.703   22.963   32.036   1.00   0.00   0.053   0.00   0.00       ATOM   4624   C   ILE   282   7.876   20.966   31.231   1.00   0.00   0.396   9.82   4.00       ATOM   4625   O   ILE   282   8.213   20.272   30.274   1.00   0.00   −0.396   8.17   −17.40       ATOM   4626   CB   ILE   282   6.322   22.676   30.432   1.00   0.00   −0.053   9.40   4.00       ATOM   4627   HB   ILE   282   6.251   23.736   30.192   1.00   0.00   0.053   0.00   0.00       ATOM   4628   CG1   ILE   282   5.157   22.445   31.414   1.00   0.00   −0.106   12.77   4.00       ATOM   4629   HG1   ILE   282   4.228   22.714   30.910   1.00   0.00   0.053   0.00   0.00       ATOM   4630   HG1   ILE   282   5.318   23.075   32.288   1.00   0.00   0.053   0.00   0.00       ATOM   4631   CG2   ILE   282   6.248   21.825   29.154   1.00   0.00   −0.159   16.15   4.00       ATOM   4632   HG2   ILE   282   5.289   21.989   28.662   1.00   0.00   0.053   0.00   0.00       ATOM   4633   HG2   ILE   282   7.055   22.110   28.479   1.00   0.00   0.053   0.00   0.00       ATOM   4634   HG2   ILE   282   6.347   20.770   29.412   1.00   0.00   0.053   0.00   0.00       ATOM   4635   CD1   ILE   282   5.011   21.005   31.907   1.00   0.00   −0.159   16.15   4.00       ATOM   4636   HD1   ILE   282   4.166   20.939   32.592   1.00   0.00   0.053   0.00   0.00       ATOM   4637   HD1   ILE   282   4.840   20.344   31.056   1.00   0.00   0.053   0.00   0.00       ATOM   4638   HD1   ILE   282   5.922   20.703   32.423   1.00   0.00   0.053   0.00   0.00       ATOM   4639   N   PRO   283   7.727   20.490   32.427   1.00   0.00   −0.422   9.00   −17.40       ATOM   4640   CA   PRO   283   8.054   19.120   32.640   1.00   0.00   0.158   9.40   4.00       ATOM   4641   HA   PRO   283   9.063   18.880   32.305   1.00   0.00   0.053   0.00   0.00       ATOM   4642   CD   PRO   283   7.989   21.301   33.605   1.00   0.00   0.105   12.77   4.00       ATOM   4643   HD1   PRO   283   7.026   21.734   33.878   1.00   0.00   0.053   0.00   0.00       ATOM   4644   HD2   PRO   283   8.720   22.044   33.288   1.00   0.00   0.053   0.00   0.00       ATOM   4645   C   PRO   283   7.139   18.206   31.914   1.00   0.00   0.396   9.82   4.00       ATOM   4646   O   PRO   283   5.925   18.392   31.973   1.00   0.00   −0.396   8.17   −17.40       ATOM   4647   CB   PRO   283   8.110   18.932   34.155   1.00   0.00   −0.106   12.77   4.00       ATOM   4648   HB1   PRO   283   8.830   18.161   34.428   1.00   0.00   0.053   0.00   0.00       ATOM   4649   HB2   PRO   283   7.138   18.634   34.550   1.00   0.00   0.053   0.00   0.00       ATOM   4650   CG   PRO   283   8.536   20.324   34.661   1.00   0.00   −0.106   12.77   4.00       ATOM   4651   HG1   PRO   283   9.624   20.278   34.700   1.00   0.00   0.053   0.00   0.00       ATOM   4652   HG2   PRO   283   8.060   20.415   35.637   1.00   0.00   0.053   0.00   0.00       ATOM   4653   N   GLU   284   7.717   17.220   31.209   1.00   0.00   −0.650   9.00   −17.40       ATOM   4654   HN   GLU   284   8.743   17.168   31.142   1.00   0.00   0.440   0.00   0.00       ATOM   4655   CA   GLU   284   6.911   16.246   30.553   1.00   0.00   0.158   9.40   4.00       ATOM   4656   HA   GLU   284   6.049   16.709   30.071   1.00   0.00   0.053   0.00   0.00       ATOM   4657   C   GLU   284   6.507   15.341   31.663   1.00   0.00   0.396   9.82   4.00       ATOM   4658   O   GLU   284   7.258   15.212   32.627   1.00   0.00   −0.396   8.17   −17.40       ATOM   4659   CB   GLU   284   7.693   15.389   29.543   1.00   0.00   −0.106   12.77   4.00       ATOM   4660   HB1   GLU   284   7.097   14.603   29.078   1.00   0.00   0.053   0.00   0.00       ATOM   4661   HB2   GLU   284   8.549   14.871   29.975   1.00   0.00   0.053   0.00   0.00       ATOM   4662   CG   GLU   284   8.270   16.188   28.370   1.00   0.00   −0.106   12.77   4.00       ATOM   4663   HG1   GLU   284   8.929   16.956   28.774   1.00   0.00   0.053   0.00   0.00       ATOM   4664   HG2   GLU   284   7.439   16.637   27.825   1.00   0.00   0.053   0.00   0.00       ATOM   4665   CD   GLU   284   9.043   15.228   27.479   1.00   0.00   0.399   9.82   4.00       ATOM   4666   OE1   GLU   284   9.813   14.397   28.031   1.00   0.00   −0.396   8.17   −18.95       ATOM   4667   OE2   GLU   284   8.873   15.311   26.233   1.00   0.00   −0.427   8.17   −18.95       ATOM   4669   N   VAL   285   5.298   14.742   31.580   1.00   0.00   −0.650   9.00   −17.40       ATOM   4670   HN   VAL   285   4.682   14.946   30.780   1.00   0.00   0.440   0.00   0.00       ATOM   4671   CA   VAL   285   4.862   13.823   32.595   1.00   0.00   0.158   9.40   4.00       ATOM   4672   HA   VAL   285   4.025   13.283   32.151   1.00   0.00   0.053   0.00   0.00       ATOM   4673   C   VAL   285   4.465   14.684   33.762   1.00   0.00   0.396   9.82   4.00       ATOM   4674   O   VAL   285   4.484   15.910   33.631   1.00   0.00   −0.396   8.17   −17.40       ATOM   4675   CB   VAL   285   5.970   12.831   32.921   1.00   0.00   −0.053   9.40   4.00       ATOM   4676   HB   VAL   285   6.838   13.390   33.268   1.00   0.00   0.053   0.00   0.00       ATOM   4677   CG1   VAL   285   5.605   11.815   34.008   1.00   0.00   −0.159   16.15   4.00       ATOM   4678   HG1   VAL   285   6.448   11.146   34.179   1.00   0.00   0.053   0.00   0.00       ATOM   4679   HG1   VAL   285   5.365   12.341   34.932   1.00   0.00   0.053   0.00   0.00       ATOM   4680   HG1   VAL   285   4.740   11.233   33.687   1.00   0.00   0.053   0.00   0.00       ATOM   4681   CG2   VAL   285   6.353   12.166   31.595   1.00   0.00   −0.159   16.15   4.00       ATOM   4682   HG2   VAL   285   7.148   11.440   31.768   1.00   0.00   0.053   0.00   0.00       ATOM   4683   HG2   VAL   285   5.483   11.658   31.177   1.00   0.00   0.053   0.00   0.00       ATOM   4684   HG2   VAL   285   6.700   12.925   30.894   1.00   0.00   0.053   0.00   0.00       ATOM   4685   N   PRO   286   4.084   14.157   34.899   1.00   0.00   −0.422   9.00   −17.40       ATOM   4686   CA   PRO   286   3.836   15.053   35.996   1.00   0.00   0.158   9.40   4.00       ATOM   4687   HA   PRO   286   3.231   15.901   35.675   1.00   0.00   0.053   0.00   0.00       ATOM   4688   CD   PRO   286   3.059   13.120   34.898   1.00   0.00   0.105   12.77   4.00       ATOM   4689   HD1   PRO   286   3.415   12.216   34.403   1.00   0.00   0.053   0.00   0.00       ATOM   4690   HD2   PRO   286   2.162   13.454   34.375   1.00   0.00   0.053   0.00   0.00       ATOM   4691   C   PRO   286   5.117   15.581   36.551   1.00   0.00   0.396   9.82   4.00       ATOM   4692   O   PRO   286   5.099   16.144   37.644   1.00   0.00   −0.396   8.17   −17.40       ATOM   4693   CB   PRO   286   2.986   14.283   37.010   1.00   0.00   −0.106   12.77   4.00       ATOM   4694   HB1   PRO   286   2.060   14.853   37.091   1.00   0.00   0.053   0.00   0.00       ATOM   4695   HB2   PRO   286   3.577   14.277   37.925   1.00   0.00   0.053   0.00   0.00       ATOM   4696   CG   PRO   286   2.797   12.888   36.390   1.00   0.00   −0.106   12.77   4.00       ATOM   4697   HG1   PRO   286   1.788   12.514   36.569   1.00   0.00   0.053   0.00   0.00       ATOM   4698   HG2   PRO   286   3.500   12.172   36.816   1.00   0.00   0.053   0.00   0.00       ATOM   4699   N   GLY   287   6.233   15.438   35.808   1.00   0.00   −0.650   9.00   −17.40       ATOM   4700   HN   GLY   287   6.183   14.942   34.906   1.00   0.00   0.440   0.00   0.00       ATOM   4701   CA   GLY   287   7.483   15.965   36.254   1.00   0.00   0.105   9.40   4.00       ATOM   4702   HA1   GLY   287   7.294   16.686   37.049   1.00   0.00   0.053   0.00   0.00       ATOM   4703   HA2   GLY   287   7.977   16.451   35.413   1.00   0.00   0.053   0.00   0.00       ATOM   4704   C   GLY   287   8.319   14.844   36.764   1.00   0.00   0.396   9.82   4.00       ATOM   4705   O   GLY   287   9.389   15.088   37.317   1.00   0.00   −0.396   8.17   −17.40       ATOM   4706   N   SER   288   7.864   13.584   36.607   1.00   0.00   −0.650   9.00   −17.40       ATOM   4707   HN   SER   288   6.974   13.384   36.127   1.00   0.00   0.440   0.00   0.00       ATOM   4708   CA   SER   288   8.685   12.537   37.143   1.00   0.00   0.158   9.40   4.00       ATOM   4709   HA   SER   288   9.721   12.859   37.239   1.00   0.00   0.053   0.00   0.00       ATOM   4710   C   SER   288   8.665   11.321   36.255   1.00   0.00   0.396   9.82   4.00       ATOM   4711   O   SER   288   7.597   10.839   35.887   1.00   0.00   −0.396   8.17   −17.40       ATOM   4712   CB   SER   288   8.191   12.085   38.527   1.00   0.00   0.007   12.77   4.00       ATOM   4713   HB1   SER   288   8.830   11.291   38.914   1.00   0.00   0.053   0.00   0.00       ATOM   4714   HB2   SER   288   7.170   11.709   38.458   1.00   0.00   0.053   0.00   0.00       ATOM   4715   OG   SER   288   8.215   13.175   39.437   1.00   0.00   −0.537   11.04   −17.40       ATOM   4716   HG   SER   288   8.966   13.828   39.171   1.00   0.00   0.424   0.00   0.00       ATOM   4717   N   LEU   289   9.860   10.817   35.854   1.00   0.00   −0.650   9.00   −17.40       ATOM   4718   HN   LEU   289   10.712   11.361   36.048   1.00   0.00   0.440   0.00   0.00       ATOM   4719   CA   LEU   289   9.991   9.554   35.168   1.00   0.00   0.158   9.40   4.00       ATOM   4720   HA   LEU   289   9.659   8.740   35.813   1.00   0.00   0.053   0.00   0.00       ATOM   4721   C   LEU   289   11.425   9.319   34.789   1.00   0.00   0.396   9.82   4.00       ATOM   4722   O   LEU   289   11.947   10.001   33.911   1.00   0.00   −0.396   8.17   −17.40       ATOM   4723   CB   LEU   289   9.218   9.423   33.853   1.00   0.00   −0.106   12.77   4.00       ATOM   4724   HB1   LEU   289   9.542   10.174   33.133   1.00   0.00   0.053   0.00   0.00       ATOM   4725   HB2   LEU   289   8.148   9.553   34.015   1.00   0.00   0.053   0.00   0.00       ATOM   4726   CG   LEU   289   9.437   8.032   33.220   1.00   0.00   −0.053   9.40   4.00       ATOM   4727   HG   LEU   289   10.495   7.772   33.186   1.00   0.00   0.053   0.00   0.00       ATOM   4728   CD1   LEU   289   8.721   6.938   34.014   1.00   0.00   −0.159   16.15   4.00       ATOM   4729   HD1   LEU   289   8.895   5.971   33.541   1.00   0.00   0.053   0.00   0.00       ATOM   4730   HD1   LEU   289   9.105   6.917   35.033   1.00   0.00   0.053   0.00   0.00       ATOM   4731   HD1   LEU   289   7.650   7.143   34.033   1.00   0.00   0.053   0.00   0.00       ATOM   4732   CD2   LEU   289   9.130   8.017   31.712   1.00   0.00   −0.159   16.15   4.00       ATOM   4733   HD2   LEU   289   9.299   7.015   31.316   1.00   0.00   0.053   0.00   0.00       ATOM   4734   HD2   LEU   289   8.089   8.299   31.549   1.00   0.00   0.053   0.00   0.00       ATOM   4735   HD2   LEU   289   9.782   8.724   31.200   1.00   0.00   0.053   0.00   0.00       ATOM   4736   N   PRO   290   12.086   8.382   35.414   1.00   0.00   −0.422   9.00   −17.40       ATOM   4737   CA   PRO   290   13.410   8.034   34.962   1.00   0.00   0.158   9.40   4.00       ATOM   4738   HA   PRO   290   13.831   8.937   34.520   1.00   0.00   0.053   0.00   0.00       ATOM   4739   CD   PRO   290   11.994   8.312   36.861   1.00   0.00   0.105   12.77   4.00       ATOM   4740   HD1   PRO   290   11.014   7.875   37.056   1.00   0.00   0.053   0.00   0.00       ATOM   4741   HD2   PRO   290   12.088   9.345   37.195   1.00   0.00   0.053   0.00   0.00       ATOM   4742   C   PRO   290   13.239   6.940   33.963   1.00   0.00   0.396   9.82   4.00       ATOM   4743   O   PRO   290   12.116   6.461   33.823   1.00   0.00   −0.396   8.17   −17.40       ATOM   4744   CB   PRO   290   14.221   7.639   36.196   1.00   0.00   −0.106   12.77   4.00       ATOM   4745   HB1   PRO   290   14.871   8.494   36.375   1.00   0.00   0.053   0.00   0.00       ATOM   4746   HB2   PRO   290   14.747   6.734   35.893   1.00   0.00   0.053   0.00   0.00       ATOM   4747   CG   PRO   290   13.167   7.415   37.285   1.00   0.00   −0.106   12.77   4.00       ATOM   4748   HG1   PRO   290   13.662   7.730   38.203   1.00   0.00   0.053   0.00   0.00       ATOM   4749   HG2   PRO   290   12.955   6.347   37.234   1.00   0.00   0.053   0.00   0.00       ATOM   4750   N   ALA   291   14.317   6.521   33.268   1.00   0.00   −0.650   9.00   −17.40       ATOM   4751   HN   ALA   291   15.250   6.905   33.473   1.00   0.00   0.440   0.00   0.00       ATOM   4752   CA   ALA   291   14.151   5.535   32.240   1.00   0.00   0.158   9.40   4.00       ATOM   4753   HA   ALA   291   13.542   5.937   31.430   1.00   0.00   0.053   0.00   0.00       ATOM   4754   C   ALA   291   13.474   4.321   32.797   1.00   0.00   0.396   9.82   4.00       ATOM   4755   O   ALA   291   12.276   4.130   32.602   1.00   0.00   −0.396   8.17   −17.40       ATOM   4756   CB   ALA   291   15.488   5.081   31.630   1.00   0.00   −0.159   16.15   4.00       ATOM   4757   HB1   ALA   291   15.300   4.334   30.857   1.00   0.00   0.053   0.00   0.00       ATOM   4758   HB2   ALA   291   15.997   5.938   31.190   1.00   0.00   0.053   0.00   0.00       ATOM   4759   HB3   ALA   291   16.114   4.647   32.409   1.00   0.00   0.053   0.00   0.00       ATOM   4760   N   SER   292   14.216   3.468   33.524   1.00   0.00   −0.650   9.00   −17.40       ATOM   4761   HN   SER   292   15.213   3.662   33.690   1.00   0.00   0.440   0.00   0.00       ATOM   4762   CA   SER   292   13.611   2.285   34.068   1.00   0.00   0.158   9.40   4.00       ATOM   4763   HA   SER   292   12.863   1.912   33.367   1.00   0.00   0.053   0.00   0.00       ATOM   4764   C   SER   292   12.963   2.622   35.369   1.00   0.00   0.396   9.82   4.00       ATOM   4765   O   SER   292   11.870   2.156   35.688   1.00   0.00   −0.396   8.17   −17.40       ATOM   4766   CB   SER   292   14.633   1.170   34.344   1.00   0.00   0.007   12.77   4.00       ATOM   4767   HB1   SER   292   15.193   0.943   33.436   1.00   0.00   0.053   0.00   0.00       ATOM   4768   HB2   SER   292   14.120   0.267   34.676   1.00   0.00   0.053   0.00   0.00       ATOM   4769   OG   SER   292   15.542   1.582   35.355   1.00   0.00   −0.537   11.04   −17.40       ATOM   4770   HG   SER   292   16.043   2.425   35.043   1.00   0.00   0.424   0.00   0.00       ATOM   4771   N   HIS   293S   13.652   3.476   36.140   1.00   0.00   −0.650   9.00   −17.40       ATOM   4772   HN   HIS   293S   14.495   3.901   35.728   1.00   0.00   0.440   0.00   0.00       ATOM   4773   CA   HIS   293S   13.324   3.852   37.484   1.00   0.00   0.158   9.40   4.00       ATOM   4774   HA   HIS   293S   13.243   2.968   38.117   1.00   0.00   0.053   0.00   0.00       ATOM   4775   C   HIS   293S   12.015   4.583   37.519   1.00   0.00   0.396   9.82   4.00       ATOM   4776   O   HIS   293S   11.596   5.203   36.543   1.00   0.00   −0.396   8.17   −17.40       ATOM   4777   CB   HIS   293S   14.434   4.766   38.038   1.00   0.00   −0.106   12.77   4.00       ATOM   4778   HB1   HIS   293S   14.443   5.672   37.432   1.00   0.00   0.053   0.00   0.00       ATOM   4779   HB2   HIS   293S   15.375   4.222   37.956   1.00   0.00   0.053   0.00   0.00       ATOM   4780   CG   HIS   293S   14.326   5.212   39.464   1.00   0.00   −0.050   7.26   0.60       ATOM   4781   ND1   HIS   293S   15.190   4.835   40.468   1.00   0.00   0.207   9.25   −17.40       ATOM   4782   HD1   HIS   293S   15.975   4.173   40.386   1.00   0.00   0.393   0.00   0.00       ATOM   4783   CD2   HIS   293S   13.458   6.084   40.036   1.00   0.00   −0.177   10.80   0.60       ATOM   4784   HD2   HIS   293S   12.633   6.568   39.512   1.00   0.00   0.127   0.00   0.00       ATOM   4785   CE1   HIS   293S   14.806   5.504   41.586   1.00   0.00   −0.227   10.80   0.60       ATOM   4786   HE1   HIS   293S   15.306   5.413   42.550   1.00   0.00   0.127   0.00   0.00       ATOM   4787   NE2   HIS   293S   13.759   6.275   41.371   1.00   0.00   0.207   9.25   −17.40       ATOM   4788   HE2   HIS   293S   13.274   6.883   42.046   1.00   0.00   0.393   0.00   0.00       ATOM   4789   N   LYS   294S   11.306   4.473   38.662   1.00   0.00   −0.650   9.00   −17.40       ATOM   4790   HN   LYS   294S   11.627   3.831   39.400   1.00   0.00   0.440   0.00   0.00       ATOM   4791   CA   LYS   294S   10.112   5.239   38.859   1.00   0.00   0.158   9.40   4.00       ATOM   4792   HA   LYS   294S   9.881   5.648   37.875   1.00   0.00   0.053   0.00   0.00       ATOM   4793   C   LYS   294S   10.486   6.267   39.864   1.00   0.00   0.396   9.82   4.00       ATOM   4794   O   LYS   294S   10.512   6.005   41.063   1.00   0.00   −0.396   8.17   −17.40       ATOM   4795   CB   LYS   294S   8.919   4.450   39.423   1.00   0.00   −0.106   12.77   4.00       ATOM   4796   HB1   LYS   294S   9.140   4.008   40.394   1.00   0.00   0.053   0.00   0.00       ATOM   4797   HB2   LYS   294S   8.621   3.630   38.768   1.00   0.00   0.053   0.00   0.00       ATOM   4798   CG   LYS   294S   7.682   5.331   39.613   1.00   0.00   −0.106   12.77   4.00       ATOM   4799   HG1   LYS   294S   7.842   6.156   40.306   1.00   0.00   0.053   0.00   0.00       ATOM   4800   HG2   LYS   294S   6.821   4.788   40.004   1.00   0.00   0.053   0.00   0.00       ATOM   4801   CD   LYS   294S   7.195   5.981   38.314   1.00   0.00   −0.106   12.77   4.00       ATOM   4802   HD1   LYS   294S   7.963   6.673   37.968   1.00   0.00   0.053   0.00   0.00       ATOM   4803   HD2   LYS   294S   6.266   6.511   38.524   1.00   0.00   0.053   0.00   0.00       ATOM   4804   CE   LYS   294S   6.918   4.991   37.179   1.00   0.00   0.099   12.77   4.00       ATOM   4805   HE1   LYS   294S   7.544   4.105   37.291   1.00   0.00   0.053   0.00   0.00       ATOM   4806   HE2   LYS   294S   7.134   5.453   36.216   1.00   0.00   0.053   0.00   0.00       ATOM   4807   NZ   LYS   294S   5.498   4.576   37.200   1.00   0.00   −0.045   13.25   −39.20       ATOM   4808   HZ1   LYS   294S   5.322   3.910   36.433   1.00   0.00   0.280   0.00   0.00       ATOM   4809   HZ2   LYS   294S   5.285   4.124   38.100   1.00   0.00   0.280   0.00   0.00       ATOM   4810   HZ3   LYS   294S   4.896   5.403   37.080   1.00   0.00   0.280   0.00   0.00       ATOM   4811   N   TYR   295   10.808   7.477   39.381   1.00   0.00   −0.650   9.00   −17.40       ATOM   4812   HN   TYR   295   10.700   7.666   38.374   1.00   0.00   0.440   0.00   0.00       ATOM   4813   CA   TYR   295   11.298   8.507   40.243   1.00   0.00   0.158   9.40   4.00       ATOM   4814   HA   TYR   295   11.338   8.135   41.267   1.00   0.00   0.053   0.00   0.00       ATOM   4815   C   TYR   295   10.393   9.678   40.178   1.00   0.00   0.396   9.82   4.00       ATOM   4816   O   TYR   295   9.763   9.936   39.158   1.00   0.00   −0.396   8.17   −17.40       ATOM   4817   CB   TYR   295   12.711   8.961   39.843   1.00   0.00   −0.106   12.77   4.00       ATOM   4818   HB1   TYR   295   12.818   8.980   38.758   1.00   0.00   0.053   0.00   0.00       ATOM   4819   HB2   TYR   295   13.463   8.283   40.246   1.00   0.00   0.053   0.00   0.00       ATOM   4820   CG   TYR   295   12.992   10.322   40.358   1.00   0.00   0.000   7.26   0.60       ATOM   4821   CD1   TYR   295   13.074   10.580   41.701   1.00   0.00   −0.127   10.80   0.60       ATOM   4822   HD1   TYR   295   12.922   9.779   42.425   1.00   0.00   0.127   0.00   0.00       ATOM   4823   CD2   TYR   295   13.209   11.341   39.462   1.00   0.00   −0.127   10.80   0.60       ATOM   4824   HD2   TYR   295   13.161   11.137   38.392   1.00   0.00   0.127   0.00   0.00       ATOM   4825   CE1   TYR   295   13.348   11.855   42.126   1.00   0.00   −0.127   10.80   0.60       ATOM   4826   HE1   TYR   295   13.407   12.058   43.195   1.00   0.00   0.127   0.00   0.00       ATOM   4827   CE2   TYR   295   13.485   12.611   39.898   1.00   0.00   −0.127   10.80   0.60       ATOM   4828   HE2   TYR   295   13.654   13.409   39.175   1.00   0.00   0.127   0.00   0.00       ATOM   4829   CZ   TYR   295   13.548   12.877   41.238   1.00   0.00   0.026   7.26   0.60       ATOM   4830   OH   TYR   295   13.830   14.180   41.701   1.00   0.00   −0.451   10.94   −17.40       ATOM   4831   HH   TYR   295   14.795   14.434   41.446   1.00   0.00   0.424   0.00   0.00       ATOM   4832   N   ASP   296P   10.284   10.397   41.309   1.00   0.00   −0.650   9.00   −17.40       ATOM   4833   HN   ASP   296P   10.778   10.091   42.159   1.00   0.00   0.440   0.00   0.00       ATOM   4834   CA   ASP   296P   9.488   11.581   41.338   1.00   0.00   0.158   9.40   4.00       ATOM   4835   HA   ASP   296P   9.036   11.731   40.357   1.00   0.00   0.053   0.00   0.00       ATOM   4836   C   ASP   296P   10.361   12.751   41.681   1.00   0.00   0.396   9.82   4.00       ATOM   4837   O   ASP   296P   10.888   12.874   42.786   1.00   0.00   −0.396   8.17   −17.40       ATOM   4838   CB   ASP   296P   8.264   11.481   42.272   1.00   0.00   −0.336   12.77   4.00       ATOM   4839   HB1   ASP   296P   7.554   10.747   41.888   1.00   0.00   0.053   0.00   0.00       ATOM   4840   HB2   ASP   296P   7.762   12.446   42.342   1.00   0.00   0.053   0.00   0.00       ATOM   4841   CG   ASP   296P   8.698   11.055   43.666   1.00   0.00   0.297   9.82   4.00       ATOM   4842   OD1   ASP   296P   9.913   10.797   43.867   1.00   0.00   −0.534   8.17   −18.95       ATOM   4843   OD2   ASP   296P   7.809   10.969   44.553   1.00   0.00   −0.534   8.17   −18.95       ATOM   4844   N   LEU   297   10.519   13.645   40.683   1.00   0.00   −0.650   9.00   −17.40       ATOM   4845   HN   LEU   297   10.032   13.446   39.797   1.00   0.00   0.440   0.00   0.00       ATOM   4846   CA   LEU   297   11.301   14.847   40.740   1.00   0.00   0.158   9.40   4.00       ATOM   4847   HA   LEU   297   12.305   14.581   41.067   1.00   0.00   0.053   0.00   0.00       ATOM   4848   C   LEU   297   10.655   15.772   41.710   1.00   0.00   0.396   9.82   4.00       ATOM   4849   O   LEU   297   11.194   16.843   41.977   1.00   0.00   −0.396   8.17   −17.40       ATOM   4850   CB   LEU   297   11.307   15.647   39.418   1.00   0.00   −0.106   12.77   4.00       ATOM   4851   HB1   LEU   297   11.713   16.634   39.635   1.00   0.00   0.053   0.00   0.00       ATOM   4852   HB2   LEU   297   10.276   15.708   39.069   1.00   0.00   0.053   0.00   0.00       ATOM   4853   CG   LEU   297   12.132   15.086   38.242   1.00   0.00   −0.053   9.40   4.00       ATOM   4854   HG   LEU   297   11.921   15.624   37.318   1.00   0.00   0.053   0.00   0.00       ATOM   4855   CD1   LEU   297   13.641   15.201   38.513   1.00   0.00   −0.159   16.15   4.00       ATOM   4856   HD1   LEU   297   14.194   14.797   37.665   1.00   0.00   0.053   0.00   0.00       ATOM   4857   HD1   LEU   297   13.906   16.248   38.653   1.00   0.00   0.053   0.00   0.00       ATOM   4858   HD1   LEU   297   13.893   14.638   39.412   1.00   0.00   0.053   0.00   0.00       ATOM   4859   CD2   LEU   297   11.679   13.675   37.832   1.00   0.00   −0.159   16.15   4.00       ATOM   4860   HD2   LEU   297   12.290   13.323   37.000   1.00   0.00   0.053   0.00   0.00       ATOM   4861   HD2   LEU   297   11.792   12.996   38.677   1.00   0.00   0.053   0.00   0.00       ATOM   4862   HD2   LEU   297   10.632   13.703   37.527   1.00   0.00   0.053   0.00   0.00       ATOM   4863   N   SER   298   9.472   15.382   42.228   1.00   0.00   −0.650   9.00   −17.40       ATOM   4864   HN   SER   298   9.126   14.441   41.988   1.00   0.00   0.440   0.00   0.00       ATOM   4865   CA   SER   298   8.665   16.198   43.093   1.00   0.00   0.158   9.40   4.00       ATOM   4866   HA   SER   298   8.134   16.961   42.523   1.00   0.00   0.053   0.00   0.00       ATOM   4867   C   SER   298   9.507   16.886   44.113   1.00   0.00   0.396   9.82   4.00       ATOM   4868   O   SER   298   10.597   16.432   44.457   1.00   0.00   −0.396   8.17   −17.40       ATOM   4869   CB   SER   298   7.571   15.412   43.838   1.00   0.00   0.007   12.77   4.00       ATOM   4870   HB1   SER   298   8.023   14.638   44.458   1.00   0.00   0.053   0.00   0.00       ATOM   4871   HB2   SER   298   6.896   14.940   43.123   1.00   0.00   0.053   0.00   0.00       ATOM   4872   OG   SER   298   6.822   16.287   44.668   1.00   0.00   −0.537   11.04   −17.40       ATOM   4873   HG   SER   298   7.239   17.228   44.640   1.00   0.00   0.424   0.00   0.00       ATOM   4874   N   APC   299   9.017   18.045   44.592   1.00   0.00   −0.650   9.00   −17.40       ATOM   4875   HN   APC   299   8.109   18.391   44.250   1.00   0.00   0.440   0.00   0.00       ATOM   4876   CA   APC   299   9.739   18.802   45.568   1.00   0.00   −0.072   9.40   4.00       ATOM   4877   HA   APC   299   10.795   18.733   45.309   1.00   0.00   0.053   0.00   0.00       ATOM   4878   C   APC   299   9.449   18.176   46.924   1.00   0.00   0.297   9.82   4.00       ATOM   4879   O   APC   299   8.563   17.282   46.985   1.00   0.00   −0.534   8.17   −17.40       ATOM   4880   OXT   APC   299   10.105   18.587   47.918   1.00   0.00   −0.534   0.00   0.00       ATOM   4881   CB   APC   299   9.312   20.279   45.642   1.00   0.00   −0.336   0.00   0.00       ATOM   4882   HB1   APC   299   9.434   20.722   44.653   1.00   0.00   0.053   0.00   0.00       ATOM   4883   HB2   APC   299   9.947   20.785   46.369   1.00   0.00   0.053   0.00   0.00       ATOM   4884   CG   APC   299   7.854   20.337   46.076   1.00   0.00   0.297   0.00   0.00       ATOM   4885   OD1   APC   299   7.148   19.302   45.937   1.00   0.00   −0.534   0.00   0.00       ATOM   4886   OD2   APC   299   7.426   21.421   46.556   1.00   0.00   −0.534   0.00   0.00       ATOM   4887   MN   MET   300   1.840   17.834   13.469   1.00   0.00   0.600   12.00   4.00                            
     [0583]               TABLE 4                          Core 2L mouse model                     REMARK Produced by MODELLER: 14 Feb. 00 09:59:31   1       REMARK MODELLER OBJECTIVE FUNCTION: 4193.6301                                                             ATOM   1   N   LEU   1   −19.427   −7.161   11.220   1.00   0.53   1SG   2       ATOM   2   CA   LEU   1   −18.305   −6.448   10.569   1.00   0.53   1SG   3       ATOM   3   CB   LEU   1   −18.415   −4.937   10.828   1.00   0.53   1SG   4       ATOM   4   CG   LEU   1   −19.689   −4.304   10.238   1.00   0.53   1SG   5       ATOM   5   CD2   LEU   1   −19.844   −4.644   8.747   1.00   0.53   1SG   6       ATOM   6   CD1   LEU   1   −19.746   −2.794   10.518   1.00   0.53   1SG   7       ATOM   7   C   LEU   1   −17.017   −6.929   11.136   1.00   0.53   1SG   8       ATOM   8   O   LEU   1   −16.764   −8.129   11.231   1.00   0.53   1SG   9       ATOM   9   N   ALA   2   −16.162   −5.970   11.522   1.00   0.42   1SG   10       ATOM   10   CA   ALA   2   −14.877   −6.262   12.072   1.00   0.42   1SG   11       ATOM   11   CB   ALA   2   −13.863   −6.763   11.031   1.00   0.42   1SG   12       ATOM   12   C   ALA   2   −14.388   −4.949   12.569   1.00   0.42   1SG   13       ATOM   13   O   ALA   2   −15.127   −4.211   13.219   1.00   0.42   1SG   14       ATOM   14   N   GLY   3   −13.108   −4.633   12.315   1.00   0.29   1SG   15       ATOM   15   CA   GLY   3   −12.657   −3.339   12.717   1.00   0.29   1SG   16       ATOM   16   C   GLY   3   −12.084   −2.680   11.508   1.00   0.29   1SG   17       ATOM   17   O   GLY   3   −10.974   −2.996   11.083   1.00   0.29   1SG   18       ATOM   18   N   ASP   4   −12.840   −1.732   10.924   1.00   0.21   1SG   19       ATOM   19   CA   ASP   4   −12.364   −1.017   9.779   1.00   0.21   1SG   20       ATOM   20   CB   ASP   4   −13.382   −0.974   8.628   1.00   0.21   1SG   21       ATOM   21   CG   ASP   4   −13.663   −2.393   8.171   1.00   0.21   1SG   22       ATOM   22   OD1   ASP   4   −13.004   −3.325   8.705   1.00   0.21   1SG   23       ATOM   23   OD2   ASP   4   −14.538   −2.568   7.281   1.00   0.21   1SG   24       ATOM   24   C   ASP   4   −12.242   0.396   10.236   1.00   0.21   1SG   25       ATOM   25   O   ASP   4   −13.248   1.083   10.404   1.00   0.21   1SG   26       ATOM   26   N   ASP   5   −11.005   0.876   10.440   1.00   0.32   1SG   27       ATOM   27   CA   ASP   5   −10.857   2.218   10.911   1.00   0.32   1SG   28       ATOM   28   CB   ASP   5   −9.876   2.335   12.087   1.00   0.32   1SG   29       ATOM   29   CG   ASP   5   −8.527   1.819   11.607   1.00   0.32   1SG   30       ATOM   30   OD1   ASP   5   −8.474   0.638   11.167   1.00   0.32   1SG   31       ATOM   31   OD2   ASP   5   −7.532   2.587   11.680   1.00   0.32   1SG   32       ATOM   32   C   ASP   5   −10.316   3.038   9.790   1.00   0.32   1SG   33       ATOM   33   O   ASP   5   −9.349   2.666   9.130   1.00   0.32   1SG   34       ATOM   34   N   PRO   6   −10.970   4.133   9.539   1.00   0.45   1SG   35       ATOM   35   CA   PRO   6   −10.505   5.025   8.516   1.00   0.45   1SG   36       ATOM   36   CD   PRO   6   −12.416   4.166   9.663   1.00   0.45   1SG   37       ATOM   37   CB   PRO   6   −11.725   5.823   8.045   1.00   0.45   1SG   38       ATOM   38   CG   PRO   6   −12.812   5.537   9.098   1.00   0.45   1SG   39       ATOM   39   C   PRO   6   −9.360   5.857   9.000   1.00   0.45   1SG   40       ATOM   40   O   PRO   6   −9.355   6.237   10.172   1.00   0.45   1SG   41       ATOM   41   N   TYR   7   −8.390   6.157   8.111   1.00   0.37   1SG   42       ATOM   42   CA   TYR   7   −7.269   6.968   8.484   1.00   0.37   1SG   43       ATOM   43   CB   TYR   7   −5.912   6.495   7.918   1.00   0.37   1SG   44       ATOM   44   CG   TYR   7   −5.387   5.275   8.595   1.00   0.37   1SG   45       ATOM   45   CD1   TYR   7   −5.891   4.022   8.340   1.00   0.37   1SG   46       ATOM   46   CD2   TYR   7   −4.340   5.400   9.476   1.00   0.37   1SG   47       ATOM   47   CE1   TYR   7   −5.365   2.919   8.976   1.00   0.37   1SG   48       ATOM   48   CE2   TYR   7   −3.810   4.308   10.115   1.00   0.37   1SG   49       ATOM   49   CZ   TYR   7   −4.326   3.062   9.865   1.00   0.37   1SG   50       ATOM   50   OH   TYR   7   −3.782   1.937   10.520   1.00   0.37   1SG   51       ATOM   51   C   TYR   7   −7.468   8.296   7.842   1.00   0.37   1SG   52       ATOM   52   O   TYR   7   −7.844   8.380   6.675   1.00   0.37   1SG   53       ATOM   53   N   SER   8   −7.233   9.384   8.591   1.00   0.28   1SG   54       ATOM   54   CA   SER   8   −7.343   10.663   7.969   1.00   0.28   1SG   55       ATOM   55   CB   SER   8   −8.300   11.623   8.692   1.00   0.28   1SG   56       ATOM   56   OG   SER   8   −7.894   11.791   10.040   1.00   0.28   1SG   57       ATOM   57   C   SER   8   −5.973   11.245   7.992   1.00   0.28   1SG   58       ATOM   58   O   SER   8   −5.366   11.390   9.052   1.00   0.28   1SG   59       ATOM   59   N   ASN   9   −5.431   11.572   6.805   1.00   0.28   1SG   60       ATOM   60   CA   ASN   9   −4.114   12.126   6.802   1.00   0.28   1SG   61       ATOM   61   CB   ASN   9   −3.125   11.449   5.842   1.00   0.28   1SG   62       ATOM   62   CG   ASN   9   −1.763   12.018   6.210   1.00   0.28   1SG   63       ATOM   63   OD1   ASN   9   −1.606   12.553   7.304   1.00   0.28   1SG   64       ATOM   64   ND2   ASN   9   −0.763   11.917   5.297   1.00   0.28   1SG   65       ATOM   65   C   ASN   9   −4.228   13.540   6.352   1.00   0.28   1SG   66       ATOM   66   O   ASN   9   −5.057   13.870   5.506   1.00   0.28   1SG   67       ATOM   67   N   VAL   10   −3.393   14.425   6.922   1.00   0.36   1SG   68       ATOM   68   CA   VAL   10   −3.450   15.795   6.515   1.00   0.36   1SG   69       ATOM   69   CB   VAL   10   −3.572   16.729   7.661   1.00   0.36   1SG   70       ATOM   70   CG1   VAL   10   −4.960   16.483   8.276   1.00   0.36   1SG   71       ATOM   71   CG2   VAL   10   −2.398   16.453   8.617   1.00   0.36   1SG   72       ATOM   72   C   VAL   10   −2.199   16.103   5.771   1.00   0.36   1SG   73       ATOM   73   O   VAL   10   −1.121   15.615   6.108   1.00   0.36   1SG   74       ATOM   74   N   ASN   11   −2.326   16.912   4.700   1.00   0.45   1SG   75       ATOM   75   CA   ASN   11   −1.195   17.134   3.850   1.00   0.45   1SG   76       ATOM   76   CB   ASN   11   −1.278   16.250   2.593   1.00   0.45   1SG   77       ATOM   77   CG   ASN   11   −1.890   14.893   2.958   1.00   0.45   1SG   78       ATOM   78   OD1   ASN   11   −1.567   14.202   3.922   1.00   0.45   1SG   79       ATOM   79   ND2   ASN   11   −2.877   14.476   2.125   1.00   0.45   1SG   80       ATOM   80   C   ASN   11   −1.317   18.523   3.301   1.00   0.45   1SG   81       ATOM   81   O   ASN   11   −2.353   19.170   3.449   1.00   0.45   1SG   82       ATOM   82   N   CYS   12   −0.241   19.025   2.654   1.00   0.57   1SG   83       ATOM   83   CA   CYS   12   −0.354   20.284   1.971   1.00   0.57   1SG   84       ATOM   84   CB   CYS   12   −0.558   21.547   2.818   1.00   0.57   1SG   85       ATOM   85   SG   CYS   12   −1.361   22.865   1.833   1.00   0.57   1SG   86       ATOM   86   C   CYS   12   0.912   20.538   1.221   1.00   0.57   1SG   87       ATOM   87   O   CYS   12   1.290   19.793   0.320   1.00   0.57   1SG   88       ATOM   88   N   THR   13   1.565   21.659   1.587   1.00   0.62   1SG   89       ATOM   89   CA   THR   13   2.708   22.231   0.940   1.00   0.62   1SG   90       ATOM   90   CB   THR   13   3.088   23.556   1.534   1.00   0.62   1SG   91       ATOM   91   OG1   THR   13   4.136   24.152   0.784   1.00   0.62   1SG   92       ATOM   92   CG2   THR   13   3.526   23.337   2.993   1.00   0.62   1SG   93       ATOM   93   C   THR   13   3.903   21.346   1.025   1.00   0.62   1SG   94       ATOM   94   O   THR   13   4.656   21.260   0.057   1.00   0.62   1SG   95       ATOM   95   N   LYS   14   4.106   20.676   2.177   1.00   0.50   1SG   96       ATOM   96   CA   LYS   14   5.288   19.884   2.379   1.00   0.50   1SG   97       ATOM   97   CB   LYS   14   5.243   19.051   3.674   1.00   0.50   1SG   98       ATOM   98   CG   LYS   14   5.231   19.913   4.937   1.00   0.50   1SG   99       ATOM   99   CD   LYS   14   4.806   19.169   6.205   1.00   0.50   1SG   100       ATOM   100   CE   LYS   14   4.802   20.051   7.459   1.00   0.50   1SG   101       ATOM   101   NZ   LYS   14   3.664   20.999   7.421   1.00   0.50   1SG   102       ATOM   102   C   LYS   14   5.443   18.937   1.239   1.00   0.50   1SG   103       ATOM   103   O   LYS   14   4.728   17.943   1.131   1.00   0.50   1SG   104       ATOM   104   N   ILE   15   6.400   19.251   0.346   1.00   0.37   1SG   105       ATOM   105   CA   ILE   15   6.649   18.427   −0.794   1.00   0.37   1SG   106       ATOM   106   CB   ILE   15   6.248   19.060   −2.096   1.00   0.37   1SG   107       ATOM   107   CG2   ILE   15   4.742   19.357   −2.026   1.00   0.37   1SG   108       ATOM   108   CD1   ILE   15   7.110   20.301   −2.399   1.00   0.37   1SG   109       ATOM   109   CD1   ILE   15   6.996   21.419   −1.365   1.00   0.37   1SG   110       ATOM   110   C   ILE   15   8.126   18.248   −0.859   1.00   0.37   1SG   111       ATOM   111   O   ILE   15   8.883   19.011   −0.257   1.00   0.37   1SG   112       ATOM   112   N   LEU   16   8.577   17.211   −1.589   1.00   0.25   1SG   113       ATOM   113   CA   LEU   16   9.984   17.006   −1.728   1.00   0.25   1SG   114       ATOM   114   CB   LEU   16   10.376   15.539   −1.970   1.00   0.25   1SG   115       ATOM   115   CG   LEU   16   11.896   15.349   −2.130   1.00   0.25   1SG   116       ATOM   116   CD2   LEU   16   12.229   14.047   −2.863   1.00   0.25   1SG   117       ATOM   117   CD1   LEU   16   12.628   15.511   −0.783   1.00   0.25   1SG   118       ATOM   118   C   LEU   16   10.372   17.737   −2.970   1.00   0.25   1SG   119       ATOM   119   O   LEU   16   9.571   17.863   −3.897   1.00   0.25   1SG   120       ATOM   120   N   GLN   17   11.610   18.257   −3.015   1.00   0.15   1SG   121       ATOM   121   CA   GLN   17   12.006   18.960   −4.196   1.00   0.15   1SG   122       ATOM   122   CB   GLN   17   13.443   19.506   −4.158   1.00   0.15   1SG   123       ATOM   123   CG   GLN   17   13.832   20.262   −5.433   1.00   0.15   1SG   124       ATOM   124   CD   GLN   17   15.267   20.748   −5.284   1.00   0.15   1SG   125       ATOM   125   OE1   GLN   17   15.769   21.494   −6.123   1.00   0.15   1SG   126       ATOM   126   NE2   GLN   17   15.946   20.318   −4.187   1.00   0.15   1SG   127       ATOM   127   C   GLN   17   11.914   17.987   −5.315   1.00   0.15   1SG   128       ATOM   128   O   GLN   17   12.441   16.880   −5.234   1.00   0.15   1SG   129       ATOM   129   N   GLY   18   11.256   18.394   −6.413   1.00   0.11   1SG   130       ATOM   130   CA   GLY   18   11.067   17.493   −7.506   1.00   0.11   1SG   131       ATOM   131   C   GLY   18   9.616   17.146   −7.551   1.00   0.11   1SG   132       ATOM   132   O   GLY   18   8.818   17.659   −6.770   1.00   0.11   1SG   133       ATOM   133   N   ASP   19   9.240   16.273   −8.503   1.00   0.22   1SG   134       ATOM   134   CA   ASP   19   7.870   15.892   −8.670   1.00   0.22   1SG   135       ATOM   135   CB   ASP   19   7.644   14.943   −9.859   1.00   0.22   1SG   136       ATOM   136   CG   ASP   19   7.784   15.761   −11.135   1.00   0.22   1SG   137       ATOM   137   OD1   ASP   19   7.873   17.013   −11.026   1.00   0.22   1SG   138       ATOM   138   OD2   ASP   19   7.796   15.147   −12.235   1.00   0.22   1SG   139       ATOM   139   C   ASP   19   7.394   15.200   −7.434   1.00   0.22   1SG   140       ATOM   140   O   ASP   19   6.281   15.457   −6.979   1.00   0.22   1SG   141       ATOM   141   N   PRO   20   8.187   14.346   −6.851   1.00   0.45   1SG   142       ATOM   142   CA   PRO   20   7.719   13.678   −5.675   1.00   0.45   1SG   143       ATOM   143   CD   PRO   20   9.098   13.509   −7.616   1.00   0.45   1SG   144       ATOM   144   CB   PRO   20   8.717   12.556   −5.405   1.00   0.45   1SG   145       ATOM   145   CG   PRO   20   9.228   12.201   −6.815   1.00   0.45   1SG   146       ATOM   146   C   PRO   20   7.554   14.659   −4.573   1.00   0.45   1SG   147       ATOM   147   O   PRO   20   8.209   15.701   −4.587   1.00   0.45   1SG   148       ATOM   148   N   GLU   21   6.656   14.348   −3.623   1.00   0.51   1SG   149       ATOM   149   CA   GLU   21   6.390   15.254   −2.557   1.00   0.51   1SG   150       ATOM   150   CB   GLU   21   4.883   15.468   −2.340   1.00   0.51   1SG   151       ATOM   151   CG   GLU   21   4.100   15.798   −3.620   1.00   0.51   1SG   152       ATOM   152   CD   GLU   21   4.589   17.100   −4.242   1.00   0.51   1SG   153       ATOM   153   OE1   GLU   21   5.820   17.365   −4.210   1.00   0.51   1SG   154       ATOM   154   OE2   GLU   21   3.726   17.847   −4.775   1.00   0.51   1SG   155       ATOM   155   C   GLU   21   6.906   14.573   −1.337   1.00   0.51   1SG   156       ATOM   156   O   GLU   21   7.130   13.365   −1.344   1.00   0.51   1SG   157       ATOM   157   N   GLU   22   7.132   15.348   −0.266   1.00   0.41   1SG   158       ATOM   158   CA   GLU   22   7.587   14.839   0.994   1.00   0.41   1SG   159       ATOM   159   CB   GLU   22   7.737   15.966   2.027   1.00   0.41   1SG   160       ATOM   160   CG   GLU   22   8.215   15.508   3.403   1.00   0.41   1SG   161       ATOM   161   CD   GLU   22   8.160   16.712   4.336   1.00   0.41   1SG   162       ATOM   162   OE1   GLU   22   8.898   17.700   4.078   1.00   0.41   1SG   163       ATOM   163   OE2   GLU   22   7.373   16.660   5.318   1.00   0.41   1SG   164       ATOM   164   C   GLU   22   6.502   13.938   1.489   1.00   0.41   1SG   165       ATOM   165   O   GLU   22   6.746   12.954   2.182   1.00   0.41   1SG   166       ATOM   166   N   ILE   23   5.268   14.304   1.117   1.00   0.36   1SG   167       ATOM   167   CA   ILE   23   3.999   13.698   1.408   1.00   0.36   1SG   168       ATOM   168   CB   ILE   23   2.946   14.434   0.618   1.00   0.36   1SG   169       ATOM   169   CG2   ILE   23   1.787   13.497   0.242   1.00   0.36   1SG   170       ATOM   170   CD1   ILE   23   2.603   15.780   1.276   1.00   0.36   1SG   171       ATOM   171   CD1   ILE   23   1.745   16.690   0.399   1.00   0.36   1SG   172       ATOM   172   C   ILE   23   3.970   12.294   0.895   1.00   0.36   1SG   173       ATOM   173   O   ILE   23   3.312   11.432   1.466   1.00   0.36   1SG   174       ATOM   174   N   GLN   24   4.613   12.054   −0.250   1.00   0.50   1SG   175       ATOM   175   CA   GLN   24   4.576   10.793   −0.934   1.00   0.50   1SG   176       ATOM   176   CB   GLN   24   5.079   10.957   −2.376   1.00   0.50   1SG   177       ATOM   177   CG   GLN   24   5.079   9.676   −3.202   1.00   0.50   1SG   178       ATOM   178   CD   GLN   24   5.600   10.042   −4.585   1.00   0.50   1SG   179       ATOM   179   OE1   GLN   24   5.614   11.215   −4.957   1.00   0.50   1SG   180       ATOM   180   NE2   GLN   24   6.031   9.020   −5.371   1.00   0.50   1SG   181       ATOM   181   C   GLN   24   5.369   9.691   −0.287   1.00   0.50   1SG   182       ATOM   182   O   GLN   24   4.949   8.537   −0.273   1.00   0.50   1SG   183       ATOM   183   N   LYS   25   6.524   10.033   0.295   1.00   0.63   1SG   184       ATOM   184   CA   LYS   25   7.566   9.130   0.713   1.00   0.63   1SG   185       ATOM   185   CB   LYS   25   8.721   9.912   1.360   1.00   0.63   1SG   186       ATOM   186   CG   LYS   25   9.753   9.049   2.087   1.00   0.63   1SG   187       ATOM   187   CD   LYS   25   10.963   9.845   2.583   1.00   0.63   1SG   188       ATOM   188   CE   LYS   25   11.856   9.070   3.555   1.00   0.63   1SG   189       ATOM   189   NZ   LYS   25   12.635   8.042   2.831   1.00   0.63   1SG   190       ATOM   190   C   LYS   25   7.182   8.136   1.740   1.00   0.63   1SG   191       ATOM   191   O   LYS   25   7.672   7.007   1.732   1.00   0.63   1SG   192       ATOM   192   N   VAL   26   6.209   8.594   2.517   1.00   0.72   1SG   193       ATOM   193   CA   VAL   26   5.931   8.426   3.890   1.00   0.72   1SG   194       ATOM   194   CB   VAL   26   5.342   9.718   4.339   1.00   0.72   1SG   195       ATOM   195   CG1   VAL   26   6.329   10.841   3.986   1.00   0.72   1SG   196       ATOM   196   CG2   VAL   26   4.014   9.897   3.584   1.00   0.72   1SG   197       ATOM   197   C   VAL   26   4.988   7.410   4.372   1.00   0.72   1SG   198       ATOM   198   O   VAL   26   4.889   6.279   3.912   1.00   0.72   1SG   199       ATOM   199   N   LYS   27   4.345   7.863   5.468   1.00   0.83   1SG   200       ATOM   200   CA   LYS   27   3.331   7.177   6.170   1.00   0.83   1SG   201       ATOM   201   CB   LYS   27   2.792   7.972   7.378   1.00   0.83   1SG   202       ATOM   202   CG   LYS   27   2.355   9.408   7.072   1.00   0.83   1SG   203       ATOM   203   CD   LYS   27   1.078   9.504   6.238   1.00   0.83   1SG   204       ATOM   204   CE   LYS   27   −0.159   8.955   6.948   1.00   0.83   1SG   205       ATOM   205   NZ   LYS   27   −1.337   9.061   6.060   1.00   0.83   1SG   206       ATOM   206   C   LYS   27   2.257   6.969   5.173   1.00   0.83   1SG   207       ATOM   207   O   LYS   27   1.496   6.013   5.264   1.00   0.83   1SG   208       ATOM   208   N   LEU   28   2.139   7.878   4.194   1.00   0.63   1SG   209       ATOM   209   CA   LEU   28   1.141   7.651   3.201   1.00   0.63   1SG   210       ATOM   210   CB   LEU   28   1.104   8.768   2.143   1.00   0.63   1SG   211       ATOM   211   CG   LEU   28   0.147   8.494   0.966   1.00   0.63   1SG   212       ATOM   212   CD2   LEU   28   −1.185   7.922   1.473   1.00   0.63   1SG   213       ATOM   213   CD1   LEU   28   0.781   7.582   −0.099   1.00   0.63   1SG   214       ATOM   214   C   LEU   28   1.457   6.379   2.499   1.00   0.63   1SG   215       ATOM   215   O   LEU   28   0.639   5.462   2.461   1.00   0.63   1SG   216       ATOM   216   N   GLU   29   2.674   6.262   1.947   1.00   0.27   1SG   217       ATOM   217   CA   GLU   29   2.951   5.071   1.209   1.00   0.27   1SG   218       ATOM   218   CB   GLU   29   4.319   5.075   0.507   1.00   0.27   1SG   219       ATOM   219   CG   GLU   29   5.512   5.078   1.465   1.00   0.27   1SG   220       ATOM   220   CD   GLU   29   6.740   4.656   0.671   1.00   0.27   1SG   221       ATOM   221   OE1   GLU   29   6.608   4.479   −0.569   1.00   0.27   1SG   222       ATOM   222   OE2   GLU   29   7.827   4.508   1.293   1.00   0.27   1SG   223       ATOM   223   C   GLU   29   2.955   3.923   2.156   1.00   0.27   1SG   224       ATOM   224   O   GLU   29   2.356   2.887   1.889   1.00   0.27   1SG   225       ATOM   225   N   ILE   30   3.604   4.094   3.319   1.00   0.13   1SG   226       ATOM   226   CA   ILE   30   3.749   2.981   4.198   1.00   0.13   1SG   227       ATOM   227   CB   ILE   30   4.608   3.264   5.400   1.00   0.13   1SG   228       ATOM   228   CG2   ILE   30   3.914   4.293   6.304   1.00   0.13   1SG   229       ATOM   229   CG1   ILE   30   4.949   1.947   6.109   1.00   0.13   1SG   230       ATOM   230   CD1   ILE   30   6.073   2.091   7.130   1.00   0.13   1SG   231       ATOM   231   C   ILE   30   2.410   2.507   4.649   1.00   0.13   1SG   232       ATOM   232   O   ILE   30   2.142   1.313   4.609   1.00   0.13   1SG   233       ATOM   233   N   LEU   31   1.528   3.420   5.081   1.00   0.25   1SG   234       ATOM   234   CA   LEU   31   0.223   3.065   5.544   1.00   0.25   1SG   235       ATOM   235   CB   LEU   31   −0.530   4.275   6.096   1.00   0.25   1SG   236       ATOM   236   CG   LEU   31   0.094   4.845   7.377   1.00   0.25   1SG   237       ATOM   237   CD2   LEU   31   0.162   3.788   8.491   1.00   0.25   1SG   238       ATOM   238   CD1   LEU   31   −0.673   6.088   7.823   1.00   0.25   1SG   239       ATOM   239   C   LEU   31   −0.587   2.557   4.403   1.00   0.25   1SG   240       ATOM   240   O   LEU   31   −1.257   1.534   4.518   1.00   0.25   1SG   241       ATOM   241   N   THR   32   −0.535   3.258   3.257   1.00.   0.53   1SG   242       ATOM   242   CA   THR   32   −1.352   2.848   2.159   1.00   0.53   1SG   243       ATOM   243   CB   THR   32   −1.227   3.745   0.953   1.00   0.53   1SG   244       ATOM   244   OG1   THR   32   −2.151   3.340   −0.043   1.00   0.53   1SG   245       ATOM   245   CG2   THR   32   0.207   3.713   0.393   1.00   0.53   1SG   246       ATOM   246   C   THR   32   −0.961   1.455   1.790   1.00   0.53   1SG   247       ATOM   247   O   THR   32   −1.821   0.590   1.639   1.00   0.53   1SG   248       ATOM   248   N   VAL   33   0.350   1.193   1.639   1.00   0.65   1SG   249       ATOM   249   CA   VAL   33   0.769   −0.145   1.355   1.00   0.65   1SG   250       ATOM   250   CB   VAL   33   0.354   −0.632   −0.003   1.00   0.65   1SG   251       ATOM   251   CG1   VAL   33   0.991   0.269   −1.074   1.00   0.65   1SG   252       ATOM   252   CG2   VAL   33   0.736   −2.117   −0.126   1.00   0.65   1SG   253       ATOM   253   C   VAL   33   2.261   −0.171   1.428   1.00   0.65   1SG   254       ATOM   254   O   VAL   33   2.932   0.666   0.824   1.00   0.65   1SG   255       ATOM   255   N   GLN   34   2.815   −1.156   2.164   1.00   0.54   1SG   256       ATOM   256   CA   GLN   34   4.238   −1.252   2.346   1.00   0.54   1SG   257       ATOM   257   CB   GLN   34   4.920   0.104   2.615   1.00   0.54   1SG   258       ATOM   258   CG   GLN   34   6.446   0.039   2.681   1.00   0.54   1SG   259       ATOM   259   CD   GLN   34   6.970   0.023   1.253   1.00   0.54   1SG   260       ATOM   260   OE1   GLN   34   6.201   0.038   0.293   1.00   0.54   1SG   261       ATOM   261   NE2   GLN   34   8.322   −0.005   1.106   1.00   0.54   1SG   262       ATOM   262   C   GLN   34   4.406   −2.038   3.598   1.00   0.54   1SG   263       ATOM   263   O   GLN   34   4.079   −3.221   3.674   1.00   0.54   1SG   264       ATOM   264   N   PHE   35   4.928   −1.349   4.632   1.00   0.51   1SG   265       ATOM   265   CA   PHE   35   5.028   −1.878   5.958   1.00   0.51   1SG   266       ATOM   266   CB   PHE   35   5.692   −0.915   6.956   1.00   0.51   1SG   267       ATOM   267   CG   PHE   35   7.154   −0.916   6.661   1.00   0.51   1SG   268       ATOM   268   CD1   PHE   35   7.972   −1.862   7.234   1.00   0.51   1SG   269       ATOM   269   CD2   PHE   35   7.710   0.016   5.815   1.00   0.51   1SG   270       ATOM   270   CE1   PHE   35   9.322   −1.878   6.973   1.00   0.51   1SG   271       ATOM   271   CE2   PHE   35   9.060   0.006   5.548   1.00   0.51   1SG   272       ATOM   272   CZ   PHE   35   9.868   −0.942   6.128   1.00   0.51   1SG   273       ATOM   273   C   PHE   35   3.617   −2.108   6.361   1.00   0.51   1SG   274       ATOM   274   O   PHE   35   3.351   −2.909   7.255   1.00   0.51   1SG   275       ATOM   275   N   LYS   36   2.718   −1.332   5.709   1.00   0.64   1SG   276       ATOM   276   CA   LYS   36   1.290   −1.422   5.737   1.00   0.64   1SG   277       ATOM   277   CB   LYS   36   0.703   −0.994   4.372   1.00   0.64   1SG   278       ATOM   278   CG   LYS   36   −0.802   −1.146   4.140   1.00   0.64   1SG   279       ATOM   279   CD   LYS   36   −1.280   −2.580   3.894   1.00   0.64   1SG   280       ATOM   280   CE   LYS   36   −0.890   −3.129   2.520   1.00   0.64   1SG   281       ATOM   281   NZ   LYS   36   −1.381   −4.517   2.370   1.00   0.64   1SG   282       ATOM   282   C   LYS   36   0.952   −2.848   5.970   1.00   0.64   1SG   283       ATOM   283   O   LYS   36   0.931   −3.673   5.060   1.00   0.64   1SG   284       ATOM   284   N   LYS   37   0.757   −3.165   7.255   1.00   0.61   1SG   285       ATOM   285   CA   LYS   37   0.327   −4.452   7.677   1.00   0.61   1SG   286       ATOM   286   CB   LYS   37   0.355   −4.584   9.210   1.00   0.61   1SG   287       ATOM   287   CG   LYS   37   −0.331   −5.830   9.774   1.00   0.61   1SG   288       ATOM   288   CD   LYS   37   −1.861   −5.790   9.740   1.00   0.61   1SG   289       ATOM   289   CE   LYS   37   −2.520   −7.061   10.275   1.00   0.61   1SG   290       ATOM   290   NZ   LYS   37   −3.957   −6.823   10.534   1.00   0.61   1SG   291       ATOM   291   C   LYS   37   −1.068   −4.493   7.222   1.00   0.61   1SG   292       ATOM   292   O   LYS   37   −1.599   −5.568   6.940   1.00   0.61   1SG   293       ATOM   293   N   ARG   38   −1.627   −3.260   7.152   1.00   0.44   1SG   294       ATOM   294   CA   ARG   38   −2.966   −2.877   6.823   1.00   0.44   1SG   295       ATOM   295   CB   ARG   38   −3.008   −1.557   6.043   1.00   0.44   1SG   296       ATOM   296   CG   ARG   38   −4.389   −1.079   5.621   1.00   0.44   1SG   297       ATOM   297   CD   ARG   38   −4.352   0.305   4.976   1.00   0.44   1SG   298       ATOM   298   NE   ARG   38   −3.870   1.263   6.010   1.00   0.44   1SG   299       ATOM   299   CZ   ARG   38   −3.673   2.576   5.692   1.00   0.44   1SG   300       ATOM   300   NH1   ARG   38   −3.919   3.012   4.422   1.00   0.44   1SG   301       ATOM   301   NH2   ARG   38   −3.242   3.452   6.645   1.00   0.44   1SG   302       ATOM   302   C   ARG   38   −3.567   −3.968   6.037   1.00   0.44   1SG   303       ATOM   303   O   ARG   38   −3.204   −4.265   4.898   1.00   0.44   1SG   304       ATOM   304   N   PRO   39   −4.481   −4.559   6.751   1.00   0.50   1SG   305       ATOM   305   CA   PRO   39   −5.119   −5.774   6.350   1.00   0.50   1SG   306       ATOM   306   CD   PRO   39   −5.313   −3.783   7.656   1.00   0.50   1SG   307       ATOM   307   CB   PRO   39   −6.299   −5.961   7.302   1.00   0.50   1SG   308       ATOM   308   CG   PRO   39   −6.661   −4.519   7.697   1.00   0.50   1SG   309       ATOM   309   C   PRO   39   −5.558   −5.635   4.946   1.00   0.50   1SG   310       ATOM   310   O   PRO   39   −5.515   −6.624   4.218   1.00   0.50   1SG   311       ATOM   311   N   ARG   40   −5.984   −4.429   4.538   1.00   0.60   1SG   312       ATOM   312   CA   ARG   40   −6.363   −4.353   3.170   1.00   0.60   1SG   313       ATOM   313   CB   ARG   40   −7.479   −5.345   2.794   1.00   0.60   1SG   314       ATOM   314   CG   ARG   40   −8.777   −5.105   3.569   1.00   0.60   1SG   315       ATOM   315   CD   ARG   40   −9.863   −6.146   3.301   1.00   0.60   1SG   316       ATOM   316   NE   ARG   40   −9.433   −7.392   3.988   1.00   0.60   1SG   317       ATOM   317   CZ   ARG   40   −9.691   −7.565   5.317   1.00   0.60   1SG   318       ATOM   318   NH1   ARG   40   −10.410   −6.631   6.003   1.00   0.60   1SG   319       ATOM   319   NH2   ARG   40   −9.208   −8.665   5.963   1.00   0.60   1SG   320       ATOM   320   C   ARG   40   −6.904   −3.002   2.884   1.00   0.60   1SG   321       ATOM   321   O   ARG   40   −6.544   −1.995   3.493   1.00   0.60   1SG   322       ATOM   322   N   TRP   41   −7.826   −3.020   1.914   1.00   0.43   1SG   323       ATOM   323   CA   TRP   41   −8.566   −1.945   1.349   1.00   0.43   1SG   324       ATOM   324   CB   TRP   41   −9.575   −2.528   0.342   1.00   0.43   1SG   325       ATOM   325   CG   TRP   41   −10.581   −1.590   −0.269   1.00   0.43   1SG   326       ATOM   326   CD2   TRP   41   −11.307   −1.896   −1.468   1.00   0.43   1SG   327       ATOM   327   CD1   TRP   41   −11.005   −0.362   0.138   1.00   0.43   1SG   328       ATOM   328   NE1   TRP   41   −11.947   0.124   −0.739   1.00   0.43   1SG   329       ATOM   329   CE2   TRP   41   −12.144   −0.813   −1.732   1.00   0.43   1SG   330       ATOM   330   CE3   TRP   41   −11.277   −2.993   −2.281   1.00   0.43   1SG   331       ATOM   331   CZ2   TRP   41   −12.969   −0.810   −2.821   1.00   0.43   1SG   332       ATOM   332   CZ3   TRP   41   −12.110   −2.987   −3.378   1.00   0.43   1SG   333       ATOM   333   CH2   TRP   41   −12.939   −1.916   −3.642   1.00   0.43   1SG   334       ATOM   334   C   TRP   41   −9.314   −1.301   2.460   1.00   0.43   1SG   335       ATOM   335   O   TRP   41   −9.489   −0.083   2.474   1.00   0.43   1SG   336       ATOM   336   N   THR   42   −9.758   −2.109   3.439   1.00   0.27   1SG   337       ATOM   337   CA   THR   42   −10.552   −1.551   4.484   1.00   0.27   1SG   338       ATOM   338   CB   THR   42   −11.123   −2.589   5.428   1.00   0.27   1SG   339       ATOM   339   OG1   THR   42   −10.132   −3.487   5.903   1.00   0.27   1SG   340       ATOM   340   CG2   THR   42   −12.204   −3.378   4.670   1.00   0.27   1SG   341       ATOM   341   C   THR   42   −9.817   −0.429   5.172   1.00   0.27   1SG   342       ATOM   342   O   THR   42   −10.444   0.612   5.328   1.00   0.27   1SG   343       ATOM   343   N   PRO   43   −8.598   −0.471   5.648   1.00   0.27   1SG   344       ATOM   344   CA   PRO   43   −8.062   0.793   6.084   1.00   0.27   1SG   345       ATOM   345   CD   PRO   43   −8.152   −1.550   6.511   1.00   0.27   1SG   346       ATOM   346   CB   PRO   43   −7.194   0.508   7.312   1.00   0.27   1SG   347       ATOM   347   CG   PRO   43   −6.930   −1.001   7.254   1.00   0.27   1SG   348       ATOM   348   C   PRO   43   −7.328   1.499   4.978   1.00   0.27   1SG   349       ATOM   349   O   PRO   43   −7.083   2.698   5.092   1.00   0.27   1SG   350       ATOM   350   N   HIS   44   −6.942   0.762   3.918   1.00   0.25   1SG   351       ATOM   351   CA   HIS   44   −6.132   1.260   2.835   1.00   0.25   1SG   352       ATOM   352   ND1   HIS   44   −4.061   −0.451   0.149   1.00   0.25   1SG   353       ATOM   353   CG   HIS   44   −5.055   0.381   0.620   1.00   0.25   1SG   354       ATOM   354   CB   HIS   44   −5.851   0.097   1.860   1.00   0.25   1SG   355       ATOM   355   NE2   HIS   44   −4.268   1.190   −1.333   1.00   0.25   1SG   356       ATOM   356   CD2   HIS   44   −5.165   1.380   −0.295   1.00   0.25   1SG   357       ATOM   357   CE1   HIS   44   −3.628   0.079   −1.021   1.00   0.25   1SG   358       ATOM   358   C   HIS   44   −6.835   2.333   2.064   1.00   0.25   1SG   359       ATOM   359   O   HIS   44   −6.439   3.497   2.084   1.00   0.25   1SG   360       ATOM   360   N   ASP   45   −7.942   1.962   1.398   1.00   0.33   1SG   361       ATOM   361   CA   ASP   45   −8.658   2.893   0.572   1.00   0.33   1SG   362       ATOM   362   CB   ASP   45   −9.729   2.248   −0.317   1.00   0.33   1SG   363       ATOM   363   CG   ASP   45   −9.018   1.423   −1.380   1.00   0.33   1SG   364       ATOM   364   OD1   ASP   45   −7.758   1.425   −1.388   1.00   0.33   1SG   365       ATOM   365   OD2   ASP   45   −9.727   0.785   −2.203   1.00   0.33   1SG   366       ATOM   366   C   ASP   45   −9.334   3.865   1.466   1.00   0.33   1SG   367       ATOM   367   O   ASP   45   −9.554   5.023   1.121   1.00   0.33   1SG   368       ATOM   368   N   TYR   46   −9.658   3.390   2.670   1.00   0.43   1SG   369       ATOM   369   CA   TYR   46   −10.351   4.114   3.683   1.00   0.43   1SG   370       ATOM   370   CB   TYR   46   −10.936   3.248   4.804   1.00   0.43   1SG   371       ATOM   371   CG   TYR   46   −12.193   2.666   4.239   1.00   0.43   1SG   372       ATOM   372   CD1   TYR   46   −12.185   1.541   3.443   1.00   0.43   1SG   373       ATOM   373   CD2   TYR   46   −13.398   3.283   4.482   1.00   0.43   1SG   374       ATOM   374   CE1   TYR   46   −13.352   1.026   2.929   1.00   0.43   1SG   375       ATOM   375   CE2   TYR   46   −14.570   2.776   3.972   1.00   0.43   1SG   376       ATOM   376   CZ   TYR   46   −14.549   1.643   3.197   1.00   0.43   1SG   377       ATOM   377   OH   TYR   46   −15.749   1.118   2.672   1.00   0.43   1SG   378       ATOM   378   C   TYR   46   −9.507   5.219   4.216   1.00   0.43   1SG   379       ATOM   379   O   TYR   46   −9.760   5.687   5.322   1.00   0.43   1SG   380       ATOM   380   N   ILE   47   −8.376   5.524   3.542   1.00   0.29   1SG   381       ATOM   381   CA   ILE   47   −7.563   6.632   3.957   1.00   0.29   1SG   382       ATOM   382   CB   ILE   47   −6.109   6.464   3.608   1.00   0.29   1SG   383       ATOM   383   CG2   ILE   47   −5.968   6.366   2.079   1.00   0.29   1SG   384       ATOM   384   CG1   ILE   47   −5.270   7.578   4.252   1.00   0.29   1SG   385       ATOM   385   CD1   ILE   47   −3.767   7.320   4.179   1.00   0.29   1SG   386       ATOM   386   C   ILE   47   −8.074   7.894   3.312   1.00   0.29   1SG   387       ATOM   387   O   ILE   47   −8.163   8.007   2.089   1.00   0.29   1SG   388       ATOM   388   N   ASN   48   −8.445   8.889   4.145   1.00   0.22   1SG   389       ATOM   389   CA   ASN   48   −8.937   10.133   3.629   1.00   0.22   1SG   390       ATOM   390   CB   ASN   48   −10.188   10.666   4.351   1.00   0.22   1SG   391       ATOM   391   CG   ASN   48   −10.626   11.938   3.633   1.00   0.22   1SG   392       ATOM   392   OD1   ASN   48   −10.066   12.305   2.600   1.00   0.22   1SG   393       ATOM   393   ND2   ASN   48   −11.648   12.636   4.196   1.00   0.22   1SG   394       ATOM   394   C   ASN   48   −7.866   11.143   3.849   1.00   0.22   1SG   395       ATOM   395   O   ASN   48   −7.361   11.303   4.959   1.00   0.22   1SG   396       ATOM   396   N   MET   49   −7.485   11.860   2.779   1.00   0.41   1SG   397       ATOM   397   CA   MET   49   −6.456   12.835   2.936   1.00   0.41   1SG   398       ATOM   398   CB   MET   49   −5.414   12.776   1.819   1.00   0.41   1SG   399       ATOM   399   CG   MET   49   −6.043   12.977   0.442   1.00   0.41   1SG   400       ATOM   400   SD   MET   49   −4.869   12.918   −0.932   1.00   0.41   1SG   401       ATOM   401   CE   MET   49   −4.060   14.479   −0.491   1.00   0.41   1SG   402       ATOM   402   C   MET   49   −7.091   14.177   2.845   1.00   0.41   1SG   403       ATOM   403   O   MET   49   −7.818   14.474   1.898   1.00   0.41   1SG   404       ATOM   404   N   THR   50   −6.848   15.025   3.856   1.00   0.66   1SG   405       ATOM   405   CA   THR   50   −7.361   16.349   3.741   1.00   0.66   1SG   406       ATOM   406   CB   THR   50   −8.058   16.876   4.974   1.00   0.66   1SG   407       ATOM   407   OG1   THR   50   −8.710   18.101   4.672   1.00   0.66   1SG   408       ATOM   408   CG2   THR   50   −7.045   17.088   6.113   1.00   0.66   1SG   409       ATOM   409   C   THR   50   −6.177   17.202   3.452   1.00   0.66   1SG   410       ATOM   410   O   THR   50   −5.158   17.129   4.137   1.00   0.66   1SG   411       ATOM   411   N   ARG   51   −6.234   17.992   2.371   1.00   0.70   1SG   412       ATOM   412   CA   ARG   51   −5.102   18.840   2.183   1.00   0.70   1SG   413       ATOM   413   CB   ARG   51   −3.986   18.257   1.290   1.00   0.70   1SG   414       ATOM   414   CG   ARG   51   −4.401   17.889   −0.131   1.00   0.70   1SG   415       ATOM   415   CD   ARG   51   −3.269   17.272   −0.958   1.00   0.70   1SG   416       ATOM   416   NE   ARG   51   −2.203   18.295   −1.130   1.00   0.70   1SG   417       ATOM   417   CZ   ARG   51   −0.967   17.929   −1.580   1.00   0.70   1SG   418       ATOM   418   NH1   ARG   51   −0.682   16.613   −1.802   1.00   0.70   1SG   419       ATOM   419   NH2   ARG   51   −0.016   18.880   −1.812   1.00   0.70   1SG   420       ATOM   420   C   ARG   51   −5.563   20.148   1.642   1.00   0.70   1SG   421       ATOM   421   O   ARG   51   −6.519   20.223   0.871   1.00   0.70   1SG   422       ATOM   422   N   ASP   52   −4.934   21.239   2.116   1.00   0.47   1SG   423       ATOM   423   CA   ASP   52   −5.268   22.515   1.562   1.00   0.47   1SG   424       ATOM   424   CB   ASP   52   −4.596   23.697   2.275   1.00   0.47   1SG   425       ATOM   425   CG   ASP   52   −5.019   25.006   1.614   1.00   0.47   1SG   426       ATOM   426   OD1   ASP   52   −5.832   24.964   0.652   1.00   0.47   1SG   427       ATOM   427   OD2   ASP   52   −4.529   26.073   2.072   1.00   0.47   1SG   428       ATOM   428   C   ASP   52   −4.740   22.497   0.174   1.00   0.47   1SG   429       ATOM   429   O   ASP   52   −5.425   22.859   −0.780   1.00   0.47   1SG   430       ATOM   430   N   CYS   53   −3.488   22.027   0.049   1.00   0.39   1SG   431       ATOM   431   CA   CYS   53   −2.795   21.935   −1.192   1.00   0.39   1SG   432       ATOM   432   CB   CYS   53   −1.301   21.644   −0.981   1.00   0.39   1SG   433       ATOM   433   SG   CYS   53   −0.469   22.937   −0.005   1.00   0.39   1SG   434       ATOM   434   C   CYS   53   −3.420   20.771   −1.883   1.00   0.39   1SG   435       ATOM   435   O   CYS   53   −4.460   20.293   −1.438   1.00   0.39   1SG   436       ATOM   436   N   ALA   54   −2.857   20.296   −3.014   1.00   0.45   1SG   437       ATOM   437   CA   ALA   54   −3.514   19.155   −3.584   1.00   0.45   1SG   438       ATOM   438   CB   ALA   54   −4.714   19.523   −4.473   1.00   0.45   1SG   439       ATOM   439   C   ALA   54   −2.571   18.363   −4.437   1.00   0.45   1SG   440       ATOM   440   O   ALA   54   −1.744   18.919   −5.158   1.00   0.45   1SG   441       ATOM   441   N   SER   55   −2.662   17.018   −4.330   1.00   0.47   1SG   442       ATOM   442   CA   SER   55   −1.935   16.114   −5.181   1.00   0.47   1SG   443       ATOM   443   CB   SER   55   −0.461   16.502   −5.386   1.00   0.47   1SG   444       ATOM   444   OG   SER   55   0.180   15.560   −6.235   1.00   0.47   1SG   445       ATOM   445   C   SER   55   −1.951   14.767   −4.524   1.00   0.47   1SG   446       ATOM   446   O   SER   55   −1.622   14.654   −3.345   1.00   0.47   1SG   447       ATOM   447   N   PHE   56   −2.339   13.697   −5.255   1.00   0.54   1SG   448       ATOM   448   CA   PHE   56   −2.266   12.407   −4.628   1.00   0.54   1SG   449       ATOM   449   CB   PHE   56   −3.062   12.315   −3.326   1.00   0.54   1SG   450       ATOM   450   CG   PHE   56   −2.637   11.059   −2.655   1.00   0.54   1SG   451       ATOM   451   CD1   PHE   56   −1.430   11.007   −2.000   1.00   0.54   1SG   452       ATOM   452   CD2   PHE   56   −3.440   9.946   −2.666   1.00   0.54   1SG   453       ATOM   453   CE1   PHE   56   −1.020   9.854   −1.376   1.00   0.54   1SG   454       ATOM   454   CE2   PHE   56   −3.032   8.794   −2.043   1.00   0.54   1SG   455       ATOM   455   CZ   PHE   56   −1.822   8.740   −1.397   1.00   0.54   1SG   456       ATOM   456   C   PHE   56   −2.797   11.373   −5.572   1.00   0.54   1SG   457       ATOM   457   O   PHE   56   −3.527   11.682   −6.511   1.00   0.54   1SG   458       ATOM   458   N   ILE   57   −2.453   10.096   −5.308   1.00   0.53   1SG   459       ATOM   459   CA   ILE   57   −2.817   8.999   −6.157   1.00   0.53   1SG   460       ATOM   460   CB   ILE   57   −1.844   7.851   −5.985   1.00   0.53   1SG   461       ATOM   461   CG2   ILE   57   −2.305   7.058   −4.757   1.00   0.53   1SG   462       ATOM   462   CG1   ILE   57   −1.627   6.981   −7.249   1.00   0.53   1SG   463       ATOM   463   CD1   ILE   57   −2.737   6.028   −7.687   1.00   0.53   1SG   464       ATOM   464   C   ILE   57   −4.215   8.590   −5.784   1.00   0.53   1SG   465       ATOM   465   O   ILE   57   −4.838   9.175   −4.898   1.00   0.53   1SG   466       ATOM   466   N   ARG   58   −4.746   7.580   −6.492   1.00   0.42   1SG   467       ATOM   467   CA   ARG   58   −6.075   7.059   −6.356   1.00   0.42   1SG   468       ATOM   468   CB   ARG   58   −6.418   5.992   −7.400   1.00   0.42   1SG   469       ATOM   469   CG   ARG   58   −7.842   5.462   −7.232   1.00   0.42   1SG   470       ATOM   470   CD   ARG   58   −8.100   4.154   −7.974   1.00   0.42   1SG   471       ATOM   471   NE   ARG   58   −9.527   3.783   −7.754   1.00   0.42   1SG   472       ATOM   472   CZ   ARG   58   −9.889   3.047   −6.663   1.00   0.42   1SG   473       ATOM   473   NH1   ARG   58   −8.948   2.675   −5.747   1.00   0.42   1SG   474       ATOM   474   NH2   ARG   58   −11.193   2.681   −6.490   1.00   0.42   1SG   475       ATOM   475   C   ARG   58   −6.247   6.400   −5.029   1.00   0.42   1SG   476       ATOM   476   O   ARG   58   −7.362   6.335   −4.514   1.00   0.42   1SG   477       ATOM   477   N   THR   59   −5.150   5.888   −4.439   1.00   0.45   1SG   478       ATOM   478   CA   THR   59   −5.271   5.127   −3.229   1.00   0.45   1SG   479       ATOM   479   CB   THR   59   −3.974   4.660   −2.644   1.00   0.45   1SG   480       ATOM   480   OG1   THR   59   −4.250   3.836   −1.524   1.00   0.45   1SG   481       ATOM   481   CG2   THR   59   −3.137   5.862   −2.197   1.00   0.45   1SG   482       ATOM   482   C   THR   59   −5.976   5.935   −2.191   1.00   0.45   1SG   483       ATOM   483   O   THR   59   −6.696   5.378   −1.363   1.00   0.45   1SG   484       ATOM   484   N   ARG   60   −5.797   7.267   −2.188   1.00   0.45   1SG   485       ATOM   485   CA   ARG   60   −6.484   8.028   −1.185   1.00   0.45   1SG   486       ATOM   486   CB   ARG   60   −5.711   9.224   −0.630   1.00   0.45   1SG   487       ATOM   487   CG   ARG   60   −4.651   8.926   0.418   1.00   0.45   1SG   488       ATOM   488   CD   ARG   60   −4.159   10.241   1.007   1.00   0.45   1SG   489       ATOM   489   NE   ARG   60   −3.114   9.964   2.019   1.00   0.45   1SG   490       ATOM   490   CZ   ARG   60   −1.991   10.731   1.971   1.00   0.45   1SG   491       ATOM   491   NH1   ARG   60   −1.882   11.673   0.989   1.00   0.45   1SG   492       ATOM   492   NH2   ARG   60   −0.997   10.558   2.889   1.00   0.45   1SG   493       ATOM   493   C   ARG   60   −7.707   8.660   −1.757   1.00   0.45   1SG   494       ATOM   494   O   ARG   60   −7.899   8.727   −2.970   1.00   0.45   1SG   495       ATOM   495   N   LYS   61   −8.580   9.126   −0.839   1.00   0.33   1SG   496       ATOM   496   CA   LYS   61   −9.756   9.873   −1.172   1.00   0.33   1SG   497       ATOM   497   CB   LYS   61   −11.011   9.454   −0.386   1.00   0.33   1SG   498       ATOM   498   CG   LYS   61   −12.263   10.243   −0.775   1.00   0.33   1SG   499       ATOM   499   CD   LYS   61   −13.569   9.598   −0.304   1.00   0.33   1SG   500       ATOM   500   CE   LYS   61   −13.799   9.697   1.204   1.00   0.33   1SG   501       ATOM   501   NZ   LYS   61   −15.080   9.047   1.560   1.00   0.33   1SG   502       ATOM   502   C   LYS   61   −9.412   11.273   −0.788   1.00   0.33   1SG   503       ATOM   503   O   LYS   61   −8.806   11.505   0.257   1.00   0.33   1SG   504       ATOM   504   N   TYR   62   −9.789   12.254   −1.626   1.00   0.21   1SG   505       ATOM   505   CA   TYR   62   −9.333   13.586   −1.365   1.00   0.21   1SG   506       ATOM   506   CB   TYR   62   −8.678   14.212   −2.607   1.00   0.21   1SG   507       ATOM   507   CG   TYR   62   −8.374   15.636   −2.319   1.00   0.21   1SG   508       ATOM   508   CD1   TYR   62   −7.349   15.981   −1.470   1.00   0.21   1SG   509       ATOM   509   CD2   TYR   62   −9.109   16.628   −2.922   1.00   0.21   1SG   510       ATOM   510   CE1   TYR   62   −7.074   17.303   −1.216   1.00   0.21   1SG   511       ATOM   511   CE2   TYR   62   −8.834   17.948   −2.669   1.00   0.21   1SG   512       ATOM   512   CZ   TYR   62   −7.818   18.289   −1.813   1.00   0.21   1SG   513       ATOM   513   OH   TYR   62   −7.537   19.647   −1.552   1.00   0.21   1SG   514       ATOM   514   C   TYR   62   −10.454   14.471   −0.920   1.00   0.21   1SG   515       ATOM   515   O   TYR   62   −11.584   14.364   −1.395   1.00   0.21   1SG   516       ATOM   516   N   ILE   63   −10.142   15.353   0.053   1.00   0.16   1SG   517       ATOM   517   CA   ILE   63   −11.046   16.352   0.539   1.00   0.16   1SG   518       ATOM   518   CB   ILE   63   −11.435   16.219   1.980   1.00   0.16   1SG   519       ATOM   519   CG2   ILE   63   −10.161   16.194   2.838   1.00   0.16   1SG   520       ATOM   520   CG1   ILE   63   −12.405   17.361   2.327   1.00   0.16   1SG   521       ATOM   521   CD1   ILE   63   −12.897   17.348   3.769   1.00   0.16   1SG   522       ATOM   522   C   ILE   63   −10.323   17.651   0.425   1.00   0.16   1SG   523       ATOM   523   O   ILE   63   −9.105   17.703   0.586   1.00   0.16   1SG   524       ATOM   524   N   VAL   64   −11.061   18.749   0.166   1.00   0.25   1SG   525       ATOM   525   CA   VAL   64   −10.413   20.009   −0.067   1.00   0.25   1SG   526       ATOM   526   CB   VAL   64   −11.025   20.801   −1.188   1.00   0.25   1SG   527       ATOM   527   CG1   VAL   64   −10.926   20.008   −2.499   1.00   0.25   1SG   528       ATOM   528   CG2   VAL   64   −12.467   21.161   −0.789   1.00   0.25   1SG   529       ATOM   529   C   VAL   64   −10.570   20.889   1.128   1.00   0.25   1SG   530       ATOM   530   O   VAL   64   −11.565   20.817   1.849   1.00   0.25   1SG   531       ATOM   531   N   GLU   65   −9.551   21.735   1.386   1.00   0.36   1SG   532       ATOM   532   CA   GLU   65   −9.719   22.722   2.410   1.00   0.36   1SG   533       ATOM   533   CB   GLU   65   −8.765   22.614   3.618   1.00   0.36   1SG   534       ATOM   534   CG   GLU   65   −7.397   23.253   3.459   1.00   0.36   1SG   535       ATOM   535   CD   GLU   65   −7.531   24.695   3.926   1.00   0.36   1SG   536       ATOM   536   OE1   GLU   65   −8.656   25.078   4.343   1.00   0.36   1SG   537       ATOM   537   OE2   GLU   65   −6.514   25.436   3.877   1.00   0.36   1SG   538       ATOM   538   C   GLU   65   −9.557   24.032   1.696   1.00   0.36   1SG   539       ATOM   539   O   GLU   65   −8.958   24.085   0.623   1.00   0.36   1SG   540       ATOM   540   N   PRO   66   −10.116   25.085   2.218   1.00   0.39   1SG   541       ATOM   541   CA   PRO   66   −10.056   26.332   1.502   1.00   0.39   1SG   542       ATOM   542   CD   PRO   66   −11.364   24.950   2.952   1.00   0.39   1SG   543       ATOM   543   CB   PRO   66   −11.117   27.229   2.135   1.00   0.39   1SG   544       ATOM   544   CG   PRO   66   −12.167   26.227   2.648   1.00   0.39   1SG   545       ATOM   545   C   PRO   66   −8.696   26.951   1.417   1.00   0.39   1SG   546       ATOM   546   O   PRO   66   −7.954   26.931   2.396   1.00   0.39   1SG   547       ATOM   547   N   LEU   67   −8.375   27.522   0.238   1.00   0.38   1SG   548       ATOM   548   CA   LEU   67   −7.116   28.143   −0.060   1.00   0.38   1SG   549       ATOM   549   CB   LEU   67   −6.974   28.526   −1.543   1.00   0.38   1SG   550       ATOM   550   CG   LEU   67   −6.937   27.318   −2.495   1.00   0.38   1SG   551       ATOM   551   CD2   LEU   67   −6.539   27.743   −3.917   1.00   0.38   1SG   552       ATOM   552   CD1   LEU   67   −8.255   26.530   −2.457   1.00   0.38   1SG   553       ATOM   553   C   LEU   67   −6.956   29.405   0.725   1.00   0.38   1SG   554       ATOM   554   O   LEU   67   −5.840   29.745   1.121   1.00   0.38   1SG   555       ATOM   555   N   THR   68   −8.076   30.122   0.960   1.00   0.39   1SG   556       ATOM   556   CA   THR   68   −8.082   31.412   1.595   1.00   0.39   1SG   557       ATOM   557   CB   THR   68   −9.449   31.859   2.022   1.00   0.39   1SG   558       ATOM   558   OG1   THR   68   −10.314   31.934   0.898   1.00   0.39   1SG   559       ATOM   559   CG2   THR   68   −9.329   33.240   2.690   1.00   0.39   1SG   560       ATOM   560   C   THR   68   −7.212   31.390   2.807   1.00   0.39   1SG   561       ATOM   561   O   THR   68   −7.142   30.398   3.530   1.00   0.39   1SG   562       ATOM   562   N   LYS   69   −6.502   32.510   3.039   1.00   0.50   1SG   563       ATOM   563   CA   LYS   69   −5.584   32.594   4.132   1.00   0.50   1SG   564       ATOM   564   CB   LYS   69   −4.195   33.095   3.708   1.00   0.50   1SG   565       ATOM   565   CG   LYS   69   −4.231   34.436   2.976   1.00   0.50   1SG   566       ATOM   566   CD   LYS   69   −2.844   35.034   2.745   1.00   0.50   1SG   567       ATOM   567   CE   LYS   69   −2.082   35.323   4.039   1.00   0.50   1SG   568       ATOM   568   NZ   LYS   69   −0.752   35.895   3.726   1.00   0.50   1SG   569       ATOM   569   C   LYS   69   −6.151   33.531   5.142   1.00   0.50   1SG   570       ATOM   570   O   LYS   69   −7.116   34.244   4.874   1.00   0.50   1SG   571       ATOM   571   N   GLU   70   −5.577   33.518   6.360   1.00   0.55   1SG   572       ATOM   572   CA   GLU   70   −6.080   34.357   7.404   1.00   0.55   1SG   573       ATOM   573   CB   GLU   70   −6.463   33.584   8.670   1.00   0.55   1SG   574       ATOM   574   CG   GLU   70   −5.259   32.891   9.299   1.00   0.55   1SG   575       ATOM   575   CD   GLU   70   −4.849   31.719   8.417   1.00   0.55   1SG   576       ATOM   576   OE1   GLU   70   −5.723   30.855   8.138   1.00   0.55   1SG   577       ATOM   577   OE2   GLU   70   −3.657   31.675   8.010   1.00   0.55   1SG   578       ATOM   578   C   GLU   70   −5.000   35.317   7.786   1.00   0.55   1SG   579       ATOM   579   O   GLU   70   −3.816   35.060   7.572   1.00   0.55   1SG   580       ATOM   580   N   GLU   71   −5.399   36.469   8.357   1.00   0.60   1SG   581       ATOM   581   CA   GLU   71   −4.441   37.456   8.759   1.00   0.60   1SG   582       ATOM   582   CB   GLU   71   −4.957   38.894   8.560   1.00   0.60   1SG   583       ATOM   583   CG   GLU   71   −3.971   39.984   8.978   1.00   0.60   1SG   584       ATOM   584   CD   GLU   71   −4.245   40.328   10.436   1.00   0.60   1SG   585       ATOM   585   OE1   GLU   71   −5.384   40.061   10.903   1.00   0.60   1SG   586       ATOM   586   OE2   GLU   71   −3.321   40.867   11.100   1.00   0.60   1SG   587       ATOM   587   C   GLU   71   −4.169   37.243   10.214   1.00   0.60   1SG   588       ATOM   588   O   GLU   71   −5.081   37.278   11.039   1.00   0.60   1SG   589       ATOM   589   N   VAL   72   −2.886   37.002   10.562   1.00   0.56   1SG   590       ATOM   590   CA   VAL   72   −2.527   36.744   11.927   1.00   0.56   1SG   591       ATOM   591   CB   VAL   72   −2.053   35.340   12.162   1.00   0.56   1SG   592       ATOM   592   CG1   VAL   72   −3.211   34.375   11.859   1.00   0.56   1SG   593       ATOM   593   CG2   VAL   72   −0.798   35.099   11.305   1.00   0.56   1SG   594       ATOM   594   C   VAL   72   −1.393   37.644   12.280   1.00   0.56   1SG   595       ATOM   595   O   VAL   72   −0.968   38.469   11.471   1.00   0.56   1SG   596       ATOM   596   N   GLY   73   −0.914   37.570   13.540   1.00   0.39   1SG   597       ATOM   597   CA   GLY   73   0.167   38.459   13.815   1.00   0.39   1SG   598       ATOM   598   C   GLY   73   1.369   38.081   13.002   1.00   0.39   1SG   599       ATOM   599   O   GLY   73   1.603   38.667   11.945   1.00   0.39   1SG   600       ATOM   600   N   PHE   74   2.217   37.150   13.514   1.00   0.50   1SG   601       ATOM   601   CA   PHE   74   3.345   36.764   12.711   1.00   0.50   1SG   602       ATOM   602   CB   PHE   74   4.681   36.948   13.454   1.00   0.50   1SG   603       ATOM   603   CG   PHE   74   4.757   38.408   13.727   1.00   0.50   1SG   604       ATOM   604   CD1   PHE   74   5.213   39.276   12.762   1.00   0.50   1SG   605       ATOM   605   CD2   PHE   74   4.358   38.908   14.944   1.00   0.50   1SG   606       ATOM   606   CE1   PHE   74   5.278   40.625   13.013   1.00   0.50   1SG   607       ATOM   607   CE2   PHE   74   4.421   40.257   15.200   1.00   0.50   1SG   608       ATOM   608   CZ   PHE   74   4.882   41.118   14.233   1.00   0.50   1SG   609       ATOM   609   C   PHE   74   3.298   35.425   12.011   1.00   0.50   1SG   610       ATOM   610   O   PHE   74   3.288   35.370   10.781   1.00   0.50   1SG   611       ATOM   611   N   PRO   75   3.196   34.315   12.725   1.00   0.80   1SG   612       ATOM   612   CA   PRO   75   3.364   33.070   12.022   1.00   0.80   1SG   613       ATOM   613   CD   PRO   75   3.655   34.200   14.104   1.00   0.80   1SG   614       ATOM   614   CB   PRO   75   3.718   32.011   13.063   1.00   0.80   1SG   615       ATOM   615   CG   PRO   75   4.334   32.823   14.211   1.00   0.80   1SG   616       ATOM   616   C   PRO   75   2.150   32.717   11.254   1.00   0.80   1SG   617       ATOM   617   O   PRO   75   1.125   32.458   11.880   1.00   0.80   1SG   618       ATOM   618   N   ILE   76   2.234   32.647   9.915   1.00   0.70   1SG   619       ATOM   619   CA   ILE   76   1.044   32.274   9.222   1.00   0.70   1SG   620       ATOM   620   CB   ILE   76   1.035   32.590   7.747   1.00   0.70   1SG   621       ATOM   621   CG2   ILE   76   1.365   34.082   7.617   1.00   0.70   1SG   622       ATOM   622   CG1   ILE   76   1.963   31.692   6.918   1.00   0.70   1SG   623       ATOM   623   CD1   ILE   76   1.317   30.358   6.539   1.00   0.70   1SG   624       ATOM   624   C   ILE   76   0.885   30.804   9.409   1.00   0.70   1SG   625       ATOM   625   O   ILE   76   −0.226   30.289   9.492   1.00   0.70   1SG   626       ATOM   626   N   ALA   77   2.029   30.097   9.491   1.00   0.38   1SG   627       ATOM   627   CA   ALA   77   2.066   28.668   9.543   1.00   0.38   1SG   628       ATOM   628   CB   ALA   77   3.502   28.130   9.604   1.00   0.38   1SG   629       ATOM   629   C   ALA   77   1.328   28.175   10.746   1.00   0.38   1SG   630       ATOM   630   O   ALA   77   0.573   27.210   10.655   1.00   0.38   1SG   631       ATOM   631   N   TYR   78   1.515   28.815   11.914   1.00   0.36   1SG   632       ATOM   632   CA   TYR   78   0.842   28.328   13.083   1.00   0.36   1SG   633       ATOM   633   CB   TYR   78   1.199   29.078   14.381   1.00   0.36   1SG   634       ATOM   634   CG   TYR   78   2.569   28.665   14.790   1.00   0.36   1SG   635       ATOM   635   CD1   TYR   78   2.798   27.365   15.163   1.00   0.36   1SG   636       ATOM   636   CD2   TYR   78   3.610   29.559   14.843   1.00   0.36   1SG   637       ATOM   637   CE1   TYR   78   4.048   26.950   15.553   1.00   0.36   1SG   638       ATOM   638   CE2   TYR   78   4.865   29.151   15.234   1.00   0.36   1SG   639       ATOM   639   CZ   TYR   78   5.088   27.843   15.587   1.00   0.36   1SG   640       ATOM   640   OH   TYR   78   6.373   27.421   15.988   1.00   0.36   1SG   641       ATOM   641   C   TYR   78   −0.634   28.450   12.902   1.00   0.36   1SG   642       ATOM   642   O   TYR   78   −1.397   27.564   13.275   1.00   0.36   1SG   643       ATOM   643   N   SER   79   −1.088   29.569   12.330   1.00   0.51   1SG   644       ATOM   644   CA   SER   79   −2.493   29.770   12.165   1.00   0.51   1SG   645       ATOM   645   CB   SER   79   −2.787   31.130   11.543   1.00   0.51   1SG   646       ATOM   646   OG   SER   79   −4.134   31.135   11.122   1.00   0.51   1SG   647       ATOM   647   C   SER   79   −3.031   28.744   11.228   1.00   0.51   1SG   648       ATOM   648   O   SER   79   −4.072   28.134   11.470   1.00   0.51   1SG   649       ATOM   649   N   ILE   80   −2.294   28.521   10.132   1.00   0.54   1SG   650       ATOM   650   CA   ILE   80   −2.694   27.616   9.106   1.00   0.54   1SG   651       ATOM   651   CB   ILE   80   −1.720   27.599   7.960   1.00   0.54   1SG   652       ATOM   652   CG2   ILE   80   −2.023   26.385   7.094   1.00   0.54   1SG   653       ATOM   653   CG1   ILE   80   −1.814   28.886   7.138   1.00   0.54   1SG   654       ATOM   654   CD1   ILE   80   −3.149   29.018   6.403   1.00   0.54   1SG   655       ATOM   655   C   ILE   80   −2.784   26.245   9.685   1.00   0.54   1SG   656       ATOM   656   O   ILE   80   −3.611   25.449   9.245   1.00   0.54   1SG   657       ATOM   657   N   VAL   81   −1.946   25.920   10.689   1.00   0.32   1SG   658       ATOM   658   CA   VAL   81   −1.958   24.555   11.127   1.00   0.32   1SG   659       ATOM   659   CB   VAL   81   −0.915   24.212   12.176   1.00   0.32   1SG   660       ATOM   660   CG1   VAL   81   0.488   24.528   11.638   1.00   0.32   1SG   661       ATOM   661   CG2   VAL   81   −1.237   24.851   13.532   1.00   0.32   1SG   662       ATOM   662   C   VAL   81   −3.320   24.192   11.644   1.00   0.32   1SG   663       ATOM   663   O   VAL   81   −3.908   23.205   11.203   1.00   0.32   1SG   664       ATOM   664   N   VAL   82   −3.879   24.980   12.579   1.00   0.20   1SG   665       ATOM   665   CA   VAL   82   −5.184   24.663   13.083   1.00   0.20   1SG   666       ATOM   666   CB   VAL   82   −5.523   25.414   14.337   1.00   0.20   1SG   667       ATOM   667   CG1   VAL   82   −6.940   25.010   14.779   1.00   0.20   1SG   668       ATOM   668   CG2   VAL   82   −4.439   25.124   15.389   1.00   0.20   1SG   669       ATOM   669   C   VAL   82   −6.237   24.996   12.069   1.00   0.20   1SG   670       ATOM   670   O   VAL   82   −7.108   24.179   11.777   1.00   0.20   1SG   671       ATOM   671   N   HIS   83   −6.164   26.214   11.492   1.00   0.32   1SG   672       ATOM   672   CA   HIS   83   −7.207   26.704   10.631   1.00   0.32   1SG   673       ATOM   673   ND1   HIS   83   −9.124   29.371   9.924   1.00   0.32   1SG   674       ATOM   674   CG   HIS   83   −8.013   28.780   9.366   1.00   0.32   1SG   675       ATOM   675   CB   HIS   83   −6.914   28.143   10.164   1.00   0.32   1SG   676       ATOM   676   NE2   HIS   83   −9.324   29.599   7.721   1.00   0.32   1SG   677       ATOM   677   CD2   HIS   83   −8.152   28.927   8.019   1.00   0.32   1SG   678       ATOM   678   CE1   HIS   83   −9.873   29.844   8.897   1.00   0.32   1SG   679       ATOM   679   C   HIS   83   −7.336   25.854   9.406   1.00   0.32   1SG   680       ATOM   680   O   HIS   83   −8.373   25.240   9.164   1.00   0.32   1SG   681       ATOM   681   N   HIS   84   −6.252   25.801   8.615   1.00   0.48   1SG   682       ATOM   682   CA   HIS   84   −6.134   25.060   7.395   1.00   0.48   1SG   683       ATOM   683   ND1   HIS   84   −3.928   23.140   6.017   1.00   0.48   1SG   684       ATOM   684   CG   HIS   84   −4.061   24.501   5.844   1.00   0.48   1SG   685       ATOM   685   CB   HIS   84   −4.776   25.429   6.781   1.00   0.48   1SG   686       ATOM   686   NE2   HIS   84   −2.641   23.684   4.299   1.00   0.48   1SG   687       ATOM   687   CD2   HIS   84   −3.273   24.813   4.782   1.00   0.48   1SG   688       ATOM   688   CE1   HIS   84   −3.069   22.703   5.067   1.00   0.48   1SG   689       ATOM   689   C   HIS   84   −6.171   23.611   7.700   1.00   0.48   1SG   690       ATOM   690   O   HIS   84   −7.056   22.898   7.231   1.00   0.48   1SG   691       ATOM   691   N   LYS   85   −5.315   23.214   8.658   1.00   0.70   1SG   692       ATOM   692   CA   LYS   85   −4.965   21.865   8.986   1.00   0.70   1SG   693       ATOM   693   CB   LYS   85   −5.778   20.746   8.305   1.00   0.70   1SG   694       ATOM   694   CG   LYS   85   −7.238   20.612   8.731   1.00   0.70   1SG   695       ATOM   695   CD   LYS   85   −8.038   19.730   7.768   1.00   0.70   1SG   696       ATOM   696   CE   LYS   85   −8.062   20.262   6.331   1.00   0.70   1SG   697       ATOM   697   NZ   LYS   85   −6.762   20.015   5.669   1.00   0.70   1SG   698       ATOM   698   C   LYS   85   −3.566   21.597   8.533   1.00   0.70   1SG   699       ATOM   699   O   LYS   85   −3.254   20.431   8.287   1.00   0.70   1SG   700       ATOM   700   N   ILE   86   −2.670   22.614   8.401   1.00   0.79   1SG   701       ATOM   701   CA   ILE   86   −1.357   22.107   8.108   1.00   0.79   1SG   702       ATOM   702   CB   ILE   86   −0.171   22.959   7.681   1.00   0.79   1SG   703       ATOM   703   CG2   ILE   86   −0.665   23.831   6.528   1.00   0.79   1SG   704       ATOM   704   CG1   ILE   86   0.516   23.800   8.759   1.00   0.79   1SG   705       ATOM   705   CD1   ILE   86   0.035   25.233   8.825   1.00   0.79   1SG   706       ATOM   706   C   ILE   86   −0.943   21.393   9.347   1.00   0.79   1SG   707       ATOM   707   O   ILE   86   −0.136   20.468   9.292   1.00   0.79   1SG   708       ATOM   708   N   GLU   87   −1.440   21.849   10.515   1.00   0.83   1SG   709       ATOM   709   CA   GLU   87   −1.245   21.012   11.657   1.00   0.83   1SG   710       ATOM   710   CB   GLU   87   −1.816   21.545   12.980   1.00   0.83   1SG   711       ATOM   711   CG   GLU   87   −1.377   20.722   14.192   1.00   0.83   1SG   712       ATOM   712   CD   GLU   87   0.072   21.082   14.488   1.00   0.83   1SG   713       ATOM   713   OE1   GLU   87   0.321   22.243   14.909   1.00   0.83   1SG   714       ATOM   714   OE2   GLU   87   0.950   20.200   14.290   1.00   0.83   1SG   715       ATOM   715   C   GLU   87   −2.070   19.812   11.340   1.00   0.83   1SG   716       ATOM   716   O   GLU   87   −1.541   18.702   11.325   1.00   0.83   1SG   717       ATOM   717   N   MET   88   −3.328   20.078   10.882   1.00   0.87   1SG   718       ATOM   718   CA   MET   88   −4.371   19.128   10.545   1.00   0.87   1SG   719       ATOM   719   CB   MET   88   −3.981   17.658   10.775   1.00   0.87   1SG   720       ATOM   720   CG   MET   88   −4.215   17.164   12.207   1.00   0.87   1SG   721       ATOM   721   SD   MET   88   −3.273   18.005   13.509   1.00   0.87   1SG   722       ATOM   722   CE   MET   88   −4.540   17.810   14.790   1.00   0.87   1SG   723       ATOM   723   C   MET   88   −5.603   19.240   11.404   1.00   0.87   1SG   724       ATOM   724   O   MET   88   −6.488   18.392   11.300   1.00   0.87   1SG   725       ATOM   725   N   LEU   89   −5.726   20.260   12.265   1.00   0.60   1SG   726       ATOM   726   CA   LEU   89   −6.818   20.234   13.204   1.00   0.60   1SG   727       ATOM   727   CB   LEU   89   −6.617   21.276   14.316   1.00   0.60   1SG   728       ATOM   728   CG   LEU   89   −7.845   21.450   15.223   1.00   0.60   1SG   729       ATOM   729   CD2   LEU   89   −7.602   22.549   16.266   1.00   0.60   1SG   730       ATOM   730   CD1   LEU   89   −8.270   20.122   15.859   1.00   0.60   1SG   731       ATOM   731   C   LEU   89   −8.254   20.386   12.738   1.00   0.60   1SG   732       ATOM   732   O   LEU   89   −9.027   19.429   12.788   1.00   0.60   1SG   733       ATOM   733   N   ASP   90   −8.631   21.585   12.247   1.00   0.52   1SG   734       ATOM   734   CA   ASP   90   −10.026   21.965   12.167   1.00   0.52   1SG   735       ATOM   735   CB   ASP   90   −10.171   23.479   11.880   1.00   0.52   1SG   736       ATOM   736   CG   ASP   90   −11.615   23.965   12.048   1.00   0.52   1SG   737       ATOM   737   OD1   ASP   90   −12.533   23.464   11.346   1.00   0.52   1SG   738       ATOM   738   OD2   ASP   90   −11.811   24.869   12.905   1.00   0.52   1SG   739       ATOM   739   C   ASP   90   −10.920   21.268   11.190   1.00   0.52   1SG   740       ATOM   740   O   ASP   90   −11.811   20.512   11.579   1.00   0.52   1SG   741       ATOM   741   N   ARG   91   −10.698   21.499   9.886   1.00   0.73   1SG   742       ATOM   742   CA   ARG   91   −11.706   21.082   8.956   1.00   0.73   1SG   743       ATOM   743   CB   ARG   91   −11.714   21.849   7.622   1.00   0.73   1SG   744       ATOM   744   CG   ARG   91   −10.365   21.999   6.943   1.00   0.73   1SG   745       ATOM   745   CD   ARG   91   −9.805   23.403   7.175   1.00   0.73   1SG   746       ATOM   746   NE   ARG   91   −10.783   24.363   6.584   1.00   0.73   1SG   747       ATOM   747   CZ   ARG   91   −11.829   24.845   7.319   1.00   0.73   1SG   748       ATOM   748   NH1   ARG   91   −11.961   24.515   8.637   1.00   0.73   1SG   749       ATOM   749   NH2   ARG   91   −12.750   25.663   6.730   1.00   0.73   1SG   750       ATOM   750   C   ARG   91   −11.829   19.610   8.745   1.00   0.73   1SG   751       ATOM   751   O   ARG   91   −12.942   19.108   8.609   1.00   0.73   1SG   752       ATOM   752   N   LEU   92   −10.717   18.863   8.718   1.00   0.67   1SG   753       ATOM   753   CA   LEU   92   −10.848   17.471   8.388   1.00   0.67   1SG   754       ATOM   754   CB   LEU   92   −9.473   16.764   8.255   1.00   0.67   1SG   755       ATOM   755   CG   LEU   92   −9.446   15.291   7.745   1.00   0.67   1SG   756       ATOM   756   CD2   LEU   92   −10.298   14.308   8.567   1.00   0.67   1SG   757       ATOM   757   CD1   LEU   92   −8.000   14.778   7.675   1.00   0.67   1SG   758       ATOM   758   C   LEU   92   −11.655   16.746   9.421   1.00   0.67   1SG   759       ATOM   759   O   LEU   92   −12.578   16.008   9.080   1.00   0.67   1SG   760       ATOM   760   N   LEU   93   −11.346   16.935   10.714   1.00   0.51   1SG   761       ATOM   761   CA   LEU   93   −12.019   16.139   11.704   1.00   0.51   1SG   762       ATOM   762   CB   LEU   93   −11.492   16.378   13.129   1.00   0.51   1SG   763       ATOM   763   CG   LEU   93   −12.004   15.357   14.164   1.00   0.51   1SG   764       ATOM   764   CD2   LEU   93   −11.578   13.930   13.779   1.00   0.51   1SG   765       ATOM   765   CD1   LEU   93   −13.515   15.482   14.409   1.00   0.51   1SG   766       ATOM   766   C   LEU   93   −13.460   16.512   11.649   1.00   0.51   1SG   767       ATOM   767   O   LEU   93   −14.353   15.679   11.803   1.00   0.51   1SG   768       ATOM   768   N   ARG   94   −13.686   17.803   11.374   1.00   0.33   1SG   769       ATOM   769   CA   ARG   94   −14.955   18.453   11.288   1.00   0.33   1SG   770       ATOM   770   CB   ARG   94   −14.735   19.916   10.857   1.00   0.33   1SG   771       ATOM   771   CG   ARG   94   −15.968   20.808   10.723   1.00   0.33   1SG   772       ATOM   772   CD   ARG   94   −15.573   22.223   10.289   1.00   0.33   1SG   773       ATOM   773   NE   ARG   94   −16.806   23.050   10.189   1.00   0.33   1SG   774       ATOM   774   CZ   ARG   94   −16.697   24.361   9.825   1.00   0.33   1SG   775       ATOM   775   NH1   ARG   94   −15.470   24.879   9.521   1.00   0.33   1SG   776       ATOM   776   NH2   ARG   94   −17.808   25.152   9.771   1.00   0.33   1SG   777       ATOM   777   C   ARG   94   −15.725   17.754   10.218   1.00   0.33   1SG   778       ATOM   778   O   ARG   94   −16.951   17.668   10.270   1.00   0.33   1SG   779       ATOM   779   N   ALA   95   −15.002   17.210   9.225   1.00   0.24   1SG   780       ATOM   780   CA   ALA   95   −15.635   16.568   8.115   1.00   0.24   1SG   781       ATOM   781   CB   ALA   95   −14.629   15.896   7.164   1.00   0.24   1SG   782       ATOM   782   C   ALA   95   −16.544   15.505   8.632   1.00   0.24   1SG   783       ATOM   783   O   ALA   95   −17.654   15.341   8.127   1.00   0.24   1SG   784       ATOM   784   N   ILE   96   −16.124   14.739   9.651   1.00   0.33   1SG   785       ATOM   785   CA   ILE   96   −17.059   13.732   10.033   1.00   0.33   1SG   786       ATOM   786   CB   ILE   96   −16.529   12.351   9.764   1.00   0.33   1SG   787       ATOM   787   CG2   ILE   96   −15.239   12.114   10.571   1.00   0.33   1SG   788       ATOM   788   CG1   ILE   96   −17.638   11.317   9.968   1.00   0.33   1SG   789       ATOM   789   CD1   ILE   96   −17.326   9.985   9.301   1.00   0.33   1SG   790       ATOM   790   C   ILE   96   −17.490   13.884   11.468   1.00   0.33   1SG   791       ATOM   791   O   ILE   96   −16.997   13.200   12.363   1.00   0.33   1SG   792       ATOM   792   N   TYR   97   −18.492   14.761   11.704   1.00   0.42   1SG   793       ATOM   793   CA   TYR   97   −19.083   14.956   13.003   1.00   0.42   1SG   794       ATOM   794   CB   TYR   97   −19.934   16.232   13.152   1.00   0.42   1SG   795       ATOM   795   CG   TYR   97   −19.022   17.374   13.433   1.00   0.42   1SG   796       ATOM   796   CD1   TYR   97   −18.576   17.570   14.719   1.00   0.42   1SG   797       ATOM   797   CD2   TYR   97   −18.623   18.246   12.447   1.00   0.42   1SG   798       ATOM   798   CE1   TYR   97   −17.736   18.611   15.025   1.00   0.42   1SG   799       ATOM   799   CE2   TYR   97   −17.781   19.292   12.748   1.00   0.42   1SG   800       ATOM   800   CZ   TYR   97   −17.336   19.475   14.037   1.00   0.42   1SG   801       ATOM   801   OH   TYR   97   −16.473   20.546   14.349   1.00   0.42   1SG   802       ATOM   802   C   TYR   97   −19.984   13.796   13.192   1.00   0.42   1SG   803       ATOM   803   O   TYR   97   −19.498   12.665   13.146   1.00   0.42   1SG   804       ATOM   804   N   MET   98   −21.280   14.065   13.499   1.00   0.44   1SG   805       ATOM   805   CA   MET   98   −22.257   13.013   13.521   1.00   0.44   1SG   806       ATOM   806   CB   MET   98   −23.709   13.517   13.518   1.00   0.44   1SG   807       ATOM   807   CG   MET   98   −24.085   14.333   14.754   1.00   0.44   1SG   808       ATOM   808   SD   MET   98   −25.790   14.962   14.738   1.00   0.44   1SG   809       ATOM   809   CE   MET   98   −25.509   16.132   13.377   1.00   0.44   1SG   810       ATOM   810   C   MET   98   −22.001   12.390   12.201   1.00   0.44   1SG   811       ATOM   811   O   MET   98   −22.235   12.994   11.154   1.00   0.44   1SG   812       ATOM   812   N   PRO   99   −21.541   11.170   12.328   1.00   0.57   1SG   813       ATOM   813   CA   PRO   99   −20.819   10.492   11.284   1.00   0.57   1SG   814       ATOM   814   CD   PRO   99   −22.325   10.235   13.120   1.00   0.57   1SG   815       ATOM   815   CB   PRO   99   −21.042   8.994   11.494   1.00   0.57   1SG   816       ATOM   816   CG   PRO   99   −22.343   8.930   12.308   1.00   0.57   1SG   817       ATOM   817   C   PRO   99   −21.050   10.922   9.886   1.00   0.57   1SG   818       ATOM   818   O   PRO   99   −20.293   11.782   9.440   1.00   0.57   1SG   819       ATOM   819   N   GLN   100   −22.091   10.386   9.231   1.00   0.74   1SG   820       ATOM   820   CA   GLN   100   −22.443   10.634   7.863   1.00   0.74   1SG   821       ATOM   821   CB   GLN   100   −21.501   11.545   7.014   1.00   0.74   1SG   822       ATOM   822   CG   GLN   100   −20.039   11.116   6.801   1.00   0.74   1SG   823       ATOM   823   CD   GLN   100   −19.407   12.101   5.827   1.00   0.74   1SG   824       ATOM   824   OE1   GLN   100   −20.034   13.081   5.428   1.00   0.74   1SG   825       ATOM   825   NE2   GLN   100   −18.133   11.835   5.432   1.00   0.74   1SG   826       ATOM   826   C   GLN   100   −22.590   9.285   7.237   1.00   0.74   1SG   827       ATOM   827   O   GLN   100   −23.454   8.504   7.632   1.00   0.74   1SG   828       ATOM   828   N   ASN   101   −21.748   8.978   6.235   1.00   0.64   1SG   829       ATOM   829   CA   ASN   101   −21.812   7.741   5.520   1.00   0.64   1SG   830       ATOM   830   CB   ASN   101   −20.990   7.759   4.223   1.00   0.64   1SG   831       ATOM   831   CG   ASN   101   −21.649   8.735   3.264   1.00   0.64   1SG   832       ATOM   832   OD1   ASN   101   −22.847   8.656   2.994   1.00   0.64   1SG   833       ATOM   833   ND2   ASN   101   −20.841   9.693   2.737   1.00   0.64   1SG   834       ATOM   834   C   ASN   101   −21.271   6.619   6.349   1.00   0.64   1SG   835       ATOM   835   O   ASN   101   −21.974   5.646   6.606   1.00   0.64   1SG   836       ATOM   836   N   PHE   102   −19.993   6.692   6.770   1.00   0.51   1SG   837       ATOM   837   CA   PHE   102   −19.463   5.589   7.522   1.00   0.51   1SG   838       ATOM   838   CB   PHE   102   −18.801   4.520   6.639   1.00   0.51   1SG   839       ATOM   839   CG   PHE   102   −17.828   5.246   5.785   1.00   0.51   1SG   840       ATOM   840   CD1   PHE   102   −16.599   5.625   6.272   1.00   0.51   1SG   841       ATOM   841   CD2   PHE   102   −18.161   5.549   4.485   1.00   0.51   1SG   842       ATOM   842   CE1   PHE   102   −15.712   6.301   5.470   1.00   0.51   1SG   843       ATOM   843   CE2   PHE   102   −17.278   6.225   3.679   1.00   0.51   1SG   844       ATOM   844   CZ   PHE   102   −16.052   6.602   4.173   1.00   0.51   1SG   845       ATOM   845   C   PHE   102   −18.459   6.081   8.514   1.00   0.51   1SG   846       ATOM   846   O   PHE   102   −17.972   7.202   8.389   1.00   0.51   1SG   847       ATOM   847   N   TYR   103   −18.151   5.195   9.496   1.00   0.53   1SG   848       ATOM   848   CA   TYR   103   −17.251   5.222   10.630   1.00   0.53   1SG   849       ATOM   849   CB   TYR   103   −15.866   4.623   10.320   1.00   0.53   1SG   850       ATOM   850   CG   TYR   103   −16.093   3.232   9.830   1.00   0.53   1SG   851       ATOM   851   CD1   TYR   103   −16.310   2.178   10.690   1.00   0.53   1SG   852       ATOM   852   CD2   TYR   103   −16.088   2.989   8.479   1.00   0.53   1SG   853       ATOM   853   CE1   TYR   103   −16.519   0.907   10.203   1.00   0.53   1SG   854       ATOM   854   CE2   TYR   103   −16.296   1.723   7.984   1.00   0.53   1SG   855       ATOM   855   CZ   TYR   103   −16.513   0.677   8.848   1.00   0.53   1SG   856       ATOM   856   OH   TYR   103   −16.728   −0.624   8.344   1.00   0.53   1SG   857       ATOM   857   C   TYR   103   −17.058   6.567   11.297   1.00   0.53   1SG   858       ATOM   858   O   TYR   103   −17.052   7.627   10.676   1.00   0.53   1SG   859       ATOM   859   N   CYS   104   −17.145   6.551   12.644   1.00   0.50   1SG   860       ATOM   860   CA   CYS   104   −16.819   7.632   13.536   1.00   0.50   1SG   861       ATOM   861   CB   CYS   104   −17.822   7.738   14.694   1.00   0.50   1SG   862       ATOM   862   SG   CYS   104   −19.503   8.092   14.099   1.00   0.50   1SG   863       ATOM   863   C   CYS   104   −15.470   7.451   14.138   1.00   0.50   1SG   864       ATOM   864   O   CYS   104   −14.842   8.406   14.595   1.00   0.50   1SG   865       ATOM   865   N   ILE   105   −15.044   6.179   14.255   1.00   0.45   1SG   866       ATOM   866   CA   ILE   105   −13.774   5.908   14.846   1.00   0.45   1SG   867       ATOM   867   CB   ILE   105   −13.540   4.449   15.163   1.00   0.45   1SG   868       ATOM   868   CG2   ILE   105   −14.560   4.048   16.241   1.00   0.45   1SG   869       ATOM   869   CG1   ILE   105   −13.586   3.557   13.908   1.00   0.45   1SG   870       ATOM   870   CD1   ILE   105   −14.934   3.567   13.188   1.00   0.45   1SG   871       ATOM   871   C   ILE   105   −12.803   6.369   13.828   1.00   0.45   1SG   872       ATOM   872   O   ILE   105   −12.762   5.868   12.706   1.00   0.45   1SG   873       ATOM   873   N   HIS   106   −12.005   7.381   14.192   1.00   0.41   1SG   874       ATOM   874   CA   HIS   106   −11.206   7.949   13.162   1.00   0.41   1SG   875       ATOM   875   ND1   HIS   106   −11.648   11.288   11.241   1.00   0.41   1SG   876       ATOM   876   CG   HIS   106   −11.357   9.986   11.584   1.00   0.41   1SG   877       ATOM   877   CB   HIS   106   −11.561   9.436   12.966   1.00   0.41   1SG   878       ATOM   878   NE2   HIS   106   −10.957   10.283   9.382   1.00   0.41   1SG   879       ATOM   879   CD2   HIS   106   −10.935   9.386   10.437   1.00   0.41   1SG   880       ATOM   880   CE1   HIS   106   −11.392   11.411   9.914   1.00   0.41   1SG   881       ATOM   881   C   HIS   106   −9.791   7.840   13.617   1.00   0.41   1SG   882       ATOM   882   O   HIS   106   −9.508   7.979   14.806   1.00   0.41   1SG   883       ATOM   883   N   VAL   107   −8.863   7.517   12.696   1.00   0.39   1SG   884       ATOM   884   CA   VAL   107   −7.500   7.538   13.116   1.00   0.39   1SG   885       ATOM   885   CB   VAL   107   −6.697   6.298   12.823   1.00   0.39   1SG   886       ATOM   886   CG1   VAL   107   −7.382   5.137   13.548   1.00   0.39   1SG   887       ATOM   887   CG2   VAL   107   −6.540   6.083   11.316   1.00   0.39   1SG   888       ATOM   888   C   VAL   107   −6.909   8.710   12.423   1.00   0.39   1SG   889       ATOM   889   O   VAL   107   −6.886   8.792   11.195   1.00   0.39   1SG   890       ATOM   890   N   ASP   108   −6.434   9.683   13.211   1.00   0.45   1SG   891       ATOM   891   CA   ASP   108   −5.947   10.856   12.573   1.00   0.45   1SG   892       ATOM   892   CB   ASP   108   −6.210   12.150   13.366   1.00   0.45   1SG   893       ATOM   893   CG   ASP   108   −5.892   13.356   12.484   1.00   0.45   1SG   894       ATOM   894   OD1   ASP   108   −4.831   13.344   11.804   1.00   0.45   1SG   895       ATOM   895   OD2   ASP   108   −6.719   14.307   12.474   1.00   0.45   1SG   896       ATOM   896   C   ASP   108   −4.486   10.696   12.428   1.00   0.45   1SG   897       ATOM   897   O   ASP   108   −3.749   10.617   13.410   1.00   0.45   1SG   898       ATOM   898   N   ARG   109   −4.030   10.622   11.171   1.00   0.73   1SG   899       ATOM   899   CA   ARG   109   −2.625   10.544   11.002   1.00   0.73   1SG   900       ATOM   900   CB   ARG   109   −2.201   10.097   9.596   1.00   0.73   1SG   901       ATOM   901   CG   ARG   109   −2.812   8.752   9.208   1.00   0.73   1SG   902       ATOM   902   CD   ARG   109   −2.709   7.704   10.316   1.00   0.73   1SG   903       ATOM   903   NE   ARG   109   −1.301   7.234   10.374   1.00   0.73   1SG   904       ATOM   904   CZ   ARG   109   −0.967   6.214   11.214   1.00   0.73   1SG   905       ATOM   905   NH1   ARG   109   −1.907   5.654   12.029   1.00   0.73   1SG   906       ATOM   906   NH2   ARG   109   0.319   5.765   11.253   1.00   0.73   1SG   907       ATOM   907   C   ARG   109   −2.155   11.939   11.192   1.00   0.73   1SG   908       ATOM   908   O   ARG   109   −1.921   12.670   10.229   1.00   0.73   1SG   909       ATOM   909   N   LYS   110   −2.009   12.339   12.471   1.00   0.81   1SG   910       ATOM   910   CA   LYS   110   −1.458   13.619   12.787   1.00   0.81   1SG   911       ATOM   911   CB   LYS   110   −1.392   13.928   14.291   1.00   0.81   1SG   912       ATOM   912   CG   LYS   110   −1.306   15.429   14.591   1.00   0.81   1SG   913       ATOM   913   CD   LYS   110   −0.134   16.139   13.909   1.00   0.81   1SG   914       ATOM   914   CE   LYS   110   0.994   16.538   14.860   1.00   0.81   1SG   915       ATOM   915   NZ   LYS   110   0.617   17.762   15.601   1.00   0.81   1SG   916       ATOM   916   C   LYS   110   −0.076   13.456   12.286   1.00   0.81   1SG   917       ATOM   917   O   LYS   110   0.589   14.415   11.900   1.00   0.81   1SG   918       ATOM   918   N   ALA   111   0.379   12.187   12.353   1.00   0.55   1SG   919       ATOM   919   CA   ALA   111   1.579   11.749   11.729   1.00   0.55   1SG   920       ATOM   920   CB   ALA   111   1.916   10.295   12.093   1.00   0.55   1SG   921       ATOM   921   C   ALA   111   1.251   11.791   10.278   1.00   0.55   1SG   922       ATOM   922   O   ALA   111   1.121   10.765   9.614   1.00   0.55   1SG   923       ATOM   923   N   GLU   112   1.165   13.029   9.771   1.00   0.50   1SG   924       ATOM   924   CA   GLU   112   0.719   13.402   8.472   1.00   0.50   1SG   925       ATOM   925   CB   GLU   112   0.336   14.891   8.416   1.00   0.50   1SG   926       ATOM   926   CG   GLU   112   1.495   15.819   8.795   1.00   0.50   1SG   927       ATOM   927   CD   GLU   112   0.969   17.238   8.980   1.00   0.50   1SG   928       ATOM   928   OE1   GLU   112   0.045   17.637   8.225   1.00   0.50   1SG   929       ATOM   929   OE2   GLU   112   1.484   17.942   9.890   1.00   0.50   1SG   930       ATOM   930   C   GLU   112   1.789   13.167   7.468   1.00   0.50   1SG   931       ATOM   931   O   GLU   112   2.560   12.213   7.553   1.00   0.50   1SG   932       ATOM   932   N   GLU   113   1.808   14.060   6.465   1.00   0.55   1SG   933       ATOM   933   CA   GLU   113   2.669   14.011   5.323   1.00   0.55   1SG   934       ATOM   934   CB   GLU   113   2.374   15.023   4.227   1.00   0.55   1SG   935       ATOM   935   CG   GLU   113   1.061   14.729   3.548   1.00   0.55   1SG   936       ATOM   936   CD   GLU   113   0.977   13.280   3.035   1.00   0.55   1SG   937       ATOM   937   OE1   GLU   113   1.864   12.424   3.295   1.00   0.55   1SG   938       ATOM   938   OE2   GLU   113   −0.011   13.017   2.304   1.00   0.55   1SG   939       ATOM   939   C   GLU   113   4.085   14.213   5.670   1.00   0.55   1SG   940       ATOM   940   O   GLU   113   4.957   13.891   4.867   1.00   0.55   1SG   941       ATOM   941   N   SER   114   4.353   14.731   6.872   1.00   0.40   1SG   942       ATOM   942   CA   SER   114   5.671   15.130   7.261   1.00   0.40   1SG   943       ATOM   943   CB   SER   114   5.772   15.523   8.742   1.00   0.40   1SG   944       ATOM   944   OG   SER   114   4.977   16.670   9.003   1.00   0.40   1SG   945       ATOM   945   C   SER   114   6.656   14.035   7.014   1.00   0.40   1SG   946       ATOM   946   O   SER   114   7.842   14.330   6.875   1.00   0.40   1SG   947       ATOM   947   N   PHE   115   6.178   12.777   6.884   1.00   0.35   1SG   948       ATOM   948   CA   PHE   115   6.947   11.570   6.775   1.00   0.35   1SG   949       ATOM   949   CB   PHE   115   8.421   11.735   6.316   1.00   0.35   1SG   950       ATOM   950   CG   PHE   115   9.075   10.399   6.154   1.00   0.35   1SG   951       ATOM   951   CD1   PHE   115   8.741   9.572   5.106   1.00   0.35   1SG   952       ATOM   952   CD2   PHE   115   10.050   9.982   7.032   1.00   0.35   1SG   953       ATOM   953   CE1   PHE   115   9.343   8.345   4.951   1.00   0.35   1SG   954       ATOM   954   CE2   PHE   115   10.657   8.757   6.885   1.00   0.35   1SG   955       ATOM   955   CZ   PHE   115   10.301   7.934   5.844   1.00   0.35   1SG   956       ATOM   956   C   PHE   115   6.899   10.992   8.132   1.00   0.35   1SG   957       ATOM   957   O   PHE   115   7.816   10.313   8.589   1.00   0.35   1SG   958       ATOM   958   N   LEU   116   5.782   11.298   8.822   1.00   0.37   1SG   959       ATOM   959   CA   LEU   116   5.544   10.654   10.067   1.00   0.37   1SG   960       ATOM   960   CB   LEU   116   4.407   11.272   10.902   1.00   0.37   1SG   961       ATOM   961   CG   LEU   116   4.493   12.792   11.148   1.00   0.37   1SG   962       ATOM   962   CD2   LEU   116   3.957   13.206   12.532   1.00   0.37   1SG   963       ATOM   963   CD1   LEU   116   3.923   13.586   9.973   1.00   0.37   1SG   964       ATOM   964   C   LEU   116   5.089   9.301   9.644   1.00   0.37   1SG   965       ATOM   965   O   LEU   116   3.901   8.976   9.683   1.00   0.37   1SG   966       ATOM   966   N   ALA   117   6.063   8.482   9.211   1.00   0.22   1SG   967       ATOM   967   CA   ALA   117   5.788   7.186   8.683   1.00   0.22   1SG   968       ATOM   968   CB   ALA   117   6.989   6.546   7.966   1.00   0.22   1SG   969       ATOM   969   C   ALA   117   5.419   6.313   9.819   1.00   0.22   1SG   970       ATOM   970   O   ALA   117   6.055   6.328   10.871   1.00   0.22   1SG   971       ATOM   971   N   ALA   118   4.349   5.530   9.623   1.00   0.10   1SG   972       ATOM   972   CA   ALA   118   3.926   4.645   10.652   1.00   0.10   1SG   973       ATOM   973   CB   ALA   118   2.503   4.106   10.459   1.00   0.10   1SG   974       ATOM   974   C   ALA   118   4.827   3.465   10.609   1.00   0.10   1SG   975       ATOM   975   O   ALA   118   5.423   3.154   9.578   1.00   0.10   1SG   976       ATOM   976   N   VAL   119   4.971   2.800   11.766   1.00   0.20   1SG   977       ATOM   977   CA   VAL   119   5.733   1.594   11.832   1.00   0.20   1SG   978       ATOM   978   CB   VAL   119   6.080   1.225   13.253   1.00   0.20   1SG   979       ATOM   979   CG1   VAL   119   6.908   −0.072   13.273   1.00   0.20   1SG   980       ATOM   980   CG2   VAL   119   6.798   2.425   13.897   1.00   0.20   1SG   981       ATOM   981   C   VAL   119   4.826   0.557   11.245   1.00   0.20   1SG   982       ATOM   982   O   VAL   119   3.668   0.851   10.954   1.00   0.20   1SG   983       ATOM   983   N   GLN   120   5.323   −0.668   11.018   1.00   0.30   1SG   984       ATOM   984   CA   GLN   120   4.474   −1.676   10.449   1.00   0.30   1SG   985       ATOM   985   CB   GLN   120   5.189   −2.997   10.120   1.00   0.30   1SG   986       ATOM   986   CG   GLN   120   5.730   −3.766   11.323   1.00   0.30   1SG   987       ATOM   987   CD   GLN   120   6.374   −5.030   10.767   1.00   0.30   1SG   988       ATOM   988   OE1   GLN   120   6.717   −5.958   11.495   1.00   0.30   1SG   989       ATOM   989   NE2   GLN   120   6.542   −5.075   9.418   1.00   0.30   1SG   990       ATOM   990   C   GLN   120   3.379   −1.966   11.425   1.00   0.30   1SG   991       ATOM   991   O   GLN   120   2.252   −2.278   11.046   1.00   0.30   1SG   992       ATOM   992   N   GLY   121   3.716   −1.856   12.719   1.00   0.31   1SG   993       ATOM   993   CA   GLY   121   2.877   −2.119   13.852   1.00   0.31   1SG   994       ATOM   994   C   GLY   121   1.769   −1.115   13.968   1.00   0.31   1SG   995       ATOM   995   O   GLY   121   0.868   −1.299   14.785   1.00   0.31   1SG   996       ATOM   996   N   ILE   122   1.824   −0.003   13.208   1.00   0.30   1SG   997       ATOM   997   CA   ILE   122   0.878   1.061   13.410   1.00   0.30   1SG   998       ATOM   998   CB   ILE   122   1.004   2.172   12.395   1.00   0.30   1SG   999       ATOM   999   CG2   ILE   122   0.808   1.587   10.986   1.00   0.30   1SG   1000       ATOM   1000   CD1   ILE   122   0.031   3.319   12.718   1.00   0.30   1SG   1001       ATOM   1001   CD1   ILE   122   0.394   4.119   13.965   1.00   0.30   1SG   1002       ATOM   1002   C   ILE   122   −0.541   0.577   13.368   1.00   0.30   1SG   1003       ATOM   1003   O   ILE   122   −1.292   0.842   14.303   1.00   0.30   1SG   1004       ATOM   1004   N   ALA   123   −0.951   −0.164   12.323   1.00   0.20   1SG   1005       ATOM   1005   CA   ALA   123   −2.324   −0.578   12.220   1.00   0.20   1SG   1006       ATOM   1006   CB   ALA   123   −2.625   −1.334   10.914   1.00   0.20   1SG   1007       ATOM   1007   C   ALA   123   −2.657   −1.496   13.350   1.00   0.20   1SG   1008       ATOM   1008   O   ALA   123   −3.709   −1.374   13.976   1.00   0.20   1SG   1009       ATOM   1009   N   SER   124   −1.743   −2.427   13.662   1.00   0.09   1SG   1010       ATOM   1010   CA   SER   124   −2.020   −3.408   14.668   1.00   0.09   1SG   1011       ATOM   1011   CB   SER   124   −0.859   −4.394   14.888   1.00   0.09   1SG   1012       ATOM   1012   OG   SER   124   0.265   −3.721   15.435   1.00   0.09   1SG   1013       ATOM   1013   C   SER   124   −2.271   −2.708   15.963   1.00   0.09   1SG   1014       ATOM   1014   O   SER   124   −3.147   −3.101   16.731   1.00   0.09   1SG   1015       ATOM   1015   N   CYS   125   −1.510   −1.637   16.238   1.00   0.18   1SG   1016       ATOM   1016   CA   CYS   125   −1.648   −0.965   17.493   1.00   0.18   1SG   1017       ATOM   1017   CB   CYS   125   −0.674   0.215   17.642   1.00   0.18   1SG   1018       ATOM   1018   SG   CYS   125   1.064   −0.317   17.651   1.00   0.18   1SG   1019       ATOM   1019   C   CYS   125   −3.035   −0.414   17.620   1.00   0.18   1SG   1020       ATOM   1020   O   CYS   125   −3.662   −0.530   18.671   1.00   0.18   1SG   1021       ATOM   1021   N   PHE   126   −3.553   0.198   16.541   1.00   0.34   1SG   1022       ATOM   1022   CA   PHE   126   −4.844   0.829   16.558   1.00   0.34   1SG   1023       ATOM   1023   CB   PHE   126   −5.172   1.468   15.200   1.00   0.34   1SG   1024       ATOM   1024   CG   PHE   126   −4.375   2.715   15.062   1.00   0.34   1SG   1025       ATOM   1025   CD1   PHE   126   −3.022   2.723   15.271   1.00   0.34   1SG   1026       ATOM   1026   CD2   PHE   126   −4.976   3.880   14.674   1.00   0.34   1SG   1027       ATOM   1027   CE1   PHE   126   −2.298   3.878   15.128   1.00   0.34   1SG   1028       ATOM   1028   CE2   PHE   126   −4.258   5.042   14.525   1.00   0.34   1SG   1029       ATOM   1029   CZ   PHE   126   −2.907   5.048   14.758   1.00   0.34   1SG   1030       ATOM   1030   C   PHE   126   −5.910   −0.183   16.810   1.00   0.34   1SG   1031       ATOM   1031   O   PHE   126   −6.773   0.009   17.664   1.00   0.34   1SG   1032       ATOM   1032   N   ASP   127   −5.856   −1.306   16.075   1.00   0.35   1SG   1033       ATOM   1033   CA   ASP   127   −6.876   −2.307   16.158   1.00   0.35   1SG   1034       ATOM   1034   CB   ASP   127   −6.632   −3.479   15.192   1.00   0.35   1SG   1035       ATOM   1035   CG   ASP   127   −6.797   −2.949   13.775   1.00   0.35   1SG   1036       ATOM   1036   OD1   ASP   127   −7.430   −1.871   13.619   1.00   0.35   1SG   1037       ATOM   1037   OD2   ASP   127   −6.287   −3.611   12.832   1.00   0.35   1SG   1038       ATOM   1038   C   ASP   127   −6.883   −2.862   17.542   1.00   0.35   1SG   1039       ATOM   1039   O   ASP   127   −7.940   −3.130   18.110   1.00   0.35   1SG   1040       ATOM   1040   N   ASN   128   −5.690   −3.050   18.126   1.00   0.26   1SG   1041       ATOM   1041   CA   ASN   128   −5.616   −3.653   19.420   1.00   0.26   1SG   1042       ATOM   1042   CB   ASN   128   −4.168   −3.858   19.892   1.00   0.26   1SG   1043       ATOM   1043   CG   ASN   128   −4.207   −4.563   21.240   1.00   0.26   1SG   1044       ATOM   1044   OD1   ASN   128   −4.649   −5.704   21.358   1.00   0.26   1SG   1045       ATOM   1045   ND2   ASN   128   −3.716   −3.864   22.298   1.00   0.26   1SG   1046       ATOM   1046   C   ASN   128   −6.296   −2.802   20.457   1.00   0.26   1SG   1047       ATOM   1047   O   ASN   128   −7.105   −3.286   21.244   1.00   0.26   1SG   1048       ATOM   1048   N   VAL   129   −5.972   −1.503   20.450   1.00   0.22   1SG   1049       ATOM   1049   CA   VAL   129   −6.316   −0.472   21.391   1.00   0.22   1SG   1050       ATOM   1050   CB   VAL   129   −5.393   0.703   21.211   1.00   0.22   1SG   1051       ATOM   1051   CG1   VAL   129   −5.700   1.843   22.195   1.00   0.22   1SG   1052       ATOM   1052   CG2   VAL   129   −3.959   0.170   21.344   1.00   0.22   1SG   1053       ATOM   1053   C   VAL   129   −7.745   0.004   21.322   1.00   0.22   1SG   1054       ATOM   1054   O   VAL   129   −8.175   0.713   22.229   1.00   0.22   1SG   1055       ATOM   1055   N   PHE   130   −8.515   −0.299   20.252   1.00   0.17   1SG   1056       ATOM   1056   CA   PHE   130   −9.830   0.295   20.115   1.00   0.17   1SG   1057       ATOM   1057   CB   PHE   130   −10.668   −0.303   18.968   1.00   0.17   1SG   1058       ATOM   1058   CG   PHE   130   −10.194   0.230   17.664   1.00   0.17   1SG   1059       ATOM   1059   CD1   PHE   130   −10.619   1.464   17.230   1.00   0.17   1SG   1060       ATOM   1060   CD2   PHE   130   −9.346   −0.503   16.868   1.00   0.17   1SG   1061       ATOM   1061   CE1   PHE   130   −10.198   1.967   16.022   1.00   0.17   1SG   1062       ATOM   1062   CE2   PHE   130   −8.920   −0.005   15.659   1.00   0.17   1SG   1063       ATOM   1063   CZ   PHE   130   −9.345   1.231   15.236   1.00   0.17   1SG   1064       ATOM   1064   C   PHE   130   −10.667   0.093   21.339   1.00   0.17   1SG   1065       ATOM   1065   O   PHE   130   −11.167   1.062   21.909   1.00   0.17   1SG   1066       ATOM   1066   N   VAL   131   −10.791   −1.154   21.813   1.00   0.12   1SG   1067       ATOM   1067   CA   VAL   131   −11.656   −1.426   22.924   1.00   0.12   1SG   1068       ATOM   1068   CB   VAL   131   −11.740   −2.890   23.251   1.00   0.12   1SG   1069       ATOM   1069   CG1   VAL   131   −12.354   −3.622   22.045   1.00   0.12   1SG   1070       ATOM   1070   CG2   VAL   131   −10.341   −3.396   23.641   1.00   0.12   1SG   1071       ATOM   1071   C   VAL   131   −11.168   −0.719   24.150   1.00   0.12   1SG   1072       ATOM   1072   O   VAL   131   −11.967   −0.221   24.942   1.00   0.12   1SG   1073       ATOM   1073   N   ALA   132   −9.839   −0.658   24.345   1.00   0.09   1SG   1074       ATOM   1074   CA   ALA   132   −9.289   −0.065   25.531   1.00   0.09   1SG   1075       ATOM   1075   CB   ALA   132   −7.751   −0.143   25.574   1.00   0.09   1SG   1076       ATOM   1076   C   ALA   132   −9.657   1.384   25.603   1.00   0.09   1SG   1077       ATOM   1077   O   ALA   132   −10.045   1.880   26.660   1.00   0.09   1SG   1078       ATOM   1078   N   SER   133   −9.548   2.099   24.469   1.00   0.28   1SG   1079       ATOM   1079   CA   SER   133   −9.815   3.508   24.426   1.00   0.28   1SG   1080       ATOM   1080   CB   SER   133   −9.587   4.095   23.020   1.00   0.28   1SG   1081       ATOM   1081   OG   SER   133   −9.852   5.490   23.011   1.00   0.28   1SG   1082       ATOM   1082   C   SER   133   −11.249   3.727   24.776   1.00   0.28   1SG   1083       ATOM   1083   O   SER   133   −11.591   4.668   25.491   1.00   0.28   1SG   1084       ATOM   1084   N   GLN   134   −12.132   2.853   24.269   1.00   0.59   1SG   1085       ATOM   1085   CA   GLN   134   −13.532   3.016   24.498   1.00   0.59   1SG   1086       ATOM   1086   CB   GLN   134   −14.367   1.909   23.828   1.00   0.59   1SG   1087       ATOM   1087   CG   GLN   134   −14.165   1.798   22.315   1.00   0.59   1SG   1088       ATOM   1088   CD   GLN   134   −14.774   3.019   21.646   1.00   0.59   1SG   1089       ATOM   1089   OE1   GLN   134   −14.666   3.186   20.432   1.00   0.59   1SG   1090       ATOM   1090   NE2   GLN   134   −15.433   3.893   22.451   1.00   0.59   1SG   1091       ATOM   1091   C   GLN   134   −13.807   2.916   25.967   1.00   0.59   1SG   1092       ATOM   1092   O   GLN   134   −14.487   3.770   26.535   1.00   0.59   1SG   1093       ATOM   1093   N   LEU   135   −13.272   1.864   26.619   1.00   0.57   1SG   1094       ATOM   1094   CA   LEU   135   −13.557   1.604   28.003   1.00   0.57   1SG   1095       ATOM   1095   CB   LEU   135   −13.223   0.175   28.469   1.00   0.57   1SG   1096       ATOM   1096   CG   LEU   135   −14.296   −0.857   28.073   1.00   0.57   1SG   1097       ATOM   1097   CD2   LEU   135   −14.113   −2.176   28.841   1.00   0.57   1SG   1098       ATOM   1098   CD1   LEU   135   −14.381   −1.042   26.551   1.00   0.57   1SG   1099       ATOM   1099   C   LEU   135   −12.951   2.560   28.985   1.00   0.57   1SG   1100       ATOM   1100   O   LEU   135   −13.619   2.936   29.947   1.00   0.57   1SG   1101       ATOM   1101   N   GLU   136   −11.693   3.003   28.804   1.00   0.46   1SG   1102       ATOM   1102   CA   GLU   136   −11.146   3.752   29.903   1.00   0.46   1SG   1103       ATOM   1103   CB   GLU   136   −9.803   3.200   30.428   1.00   0.46   1SG   1104       ATOM   1104   CG   GLU   136   −8.735   2.987   29.354   1.00   0.46   1SG   1105       ATOM   1105   CD   GLU   136   −7.494   2.430   30.042   1.00   0.46   1SG   1106       ATOM   1106   OE1   GLU   136   −7.457   2.457   31.300   1.00   0.46   1SG   1107       ATOM   1107   OE2   GLU   136   −6.569   1.971   29.323   1.00   0.46   1SG   1108       ATOM   1108   C   GLU   136   −11.043   5.222   29.618   1.00   0.46   1SG   1109       ATOM   1109   O   GLU   136   −10.715   5.648   28.510   1.00   0.46   1SG   1110       ATOM   1110   N   SER   137   −11.322   6.018   30.680   1.00   0.67   1SG   1111       ATOM   1111   CA   SER   137   −11.400   7.458   30.687   1.00   0.67   1SG   1112       ATOM   1112   CB   SER   137   −11.970   8.018   32.004   1.00   0.67   1SG   1113       ATOM   1113   OG   SER   137   −13.310   7.580   32.200   1.00   0.67   1SG   1114       ATOM   1114   C   SER   137   −10.049   8.073   30.560   1.00   0.67   1SG   1115       ATOM   1115   O   SER   137   −9.891   9.263   30.835   1.00   0.67   1SG   1116       ATOM   1116   N   VAL   138   −9.059   7.268   30.140   1.00   1.00   1SG   1117       ATOM   1117   CA   VAL   138   −7.713   7.670   29.878   1.00   1.00   1SG   1118       ATOM   1118   CB   VAL   138   −6.839   6.410   29.844   1.00   1.00   1SG   1119       ATOM   1119   CG1   VAL   138   −7.023   5.589   28.560   1.00   1.00   1SG   1120       ATOM   1120   CG2   VAL   138   −5.386   6.704   30.255   1.00   1.00   1SG   1121       ATOM   1121   C   VAL   138   −7.880   8.466   28.598   1.00   1.00   1SG   1122       ATOM   1122   O   VAL   138   −8.570   9.476   28.688   1.00   1.00   1SG   1123       ATOM   1123   N   VAL   139   −7.214   8.142   27.450   1.00   1.20   1SG   1124       ATOM   1124   CA   VAL   139   −7.356   8.824   26.172   1.00   1.20   1SG   1125       ATOM   1125   CB   VAL   139   −7.536   10.353   26.325   1.00   1.20   1SG   1126       ATOM   1126   CG1   VAL   139   −7.033   11.288   25.229   1.00   1.20   1SG   1127       ATOM   1127   CG2   VAL   139   −9.066   10.518   26.249   1.00   1.20   1SG   1128       ATOM   1128   C   VAL   139   −6.391   8.272   25.118   1.00   1.20   1SG   1129       ATOM   1129   O   VAL   139   −5.727   7.263   25.356   1.00   1.20   1SG   1130       ATOM   1130   N   TYR   140   −6.289   8.962   23.946   1.00   1.08   1SG   1131       ATOM   1131   CA   TYR   140   −5.681   8.735   22.644   1.00   1.08   1SG   1132       ATOM   1132   CB   TYR   140   −5.593   9.982   21.719   1.00   1.08   1SG   1133       ATOM   1133   CG   TYR   140   −4.976   11.139   22.419   1.00   1.08   1SG   1134       ATOM   1134   CD1   TYR   140   −3.639   11.170   22.703   1.00   1.08   1SG   1135       ATOM   1135   CD2   TYR   140   −5.742   12.229   22.750   1.00   1.08   1SG   1136       ATOM   1136   CE1   TYR   140   −3.099   12.253   23.355   1.00   1.08   1SG   1137       ATOM   1137   CE2   TYR   140   −5.208   13.318   23.400   1.00   1.08   1SG   1138       ATOM   1138   CZ   TYR   140   −3.875   13.327   23.719   1.00   1.08   1SG   1139       ATOM   1139   OH   TYR   140   −3.302   14.432   24.389   1.00   1.08   1SG   1140       ATOM   1140   C   TYR   140   −4.419   7.903   22.572   1.00   1.08   1SG   1141       ATOM   1141   O   TYR   140   −4.317   6.905   23.280   1.00   1.08   1SG   1142       ATOM   1142   N   ALA   141   −3.477   8.195   21.619   1.00   0.76   1SG   1143       ATOM   1143   CA   ALA   141   −2.333   7.307   21.482   1.00   0.76   1SG   1144       ATOM   1144   CB   ALA   141   −2.730   5.926   20.939   1.00   0.76   1SG   1145       ATOM   1145   C   ALA   141   −1.212   7.812   20.582   1.00   0.76   1SG   1146       ATOM   1146   O   ALA   141   −0.996   9.007   20.426   1.00   0.76   1SG   1147       ATOM   1147   N   SER   142   −0.355   6.832   20.167   1.00   0.48   1SG.   1148       ATOM   1148   CA   SER   142   0.728   6.683   19.197   1.00   0.48   1SG   1149       ATOM   1149   CB   SER   142   0.312   6.800   17.722   1.00   0.48   1SG   1150       ATOM   1150   OG   SER   142   −0.539   5.719   17.374   1.00   0.48   1SG   1151       ATOM   1151   C   SER   142   2.015   7.461   19.371   1.00   0.48   1SG.   1152       ATOM   1152   O   SER   142   3.088   6.877   19.223   1.00   0.48   1SG   1153       ATOM   1153   N   TRP   143   2.014   8.758   19.731   1.00   0.39   1SG   1154       ATOM   1154   CA   TRP   143   3.317   9.389   19.733   1.00   0.39   1SG   1155       ATOM   1155   CB   TRP   143   3.284   10.928   19.672   1.00   0.39   1SG   1156       ATOM   1156   CG   TRP   143   4.650   11.572   19.718   1.00   0.39   1SG   1157       ATOM   1157   CD2   TRP   143   5.592   11.545   18.635   1.00   0.39   1SG   1158       ATOM   1158   CD1   TRP   143   5.255   12.244   20.740   1.00   0.39   1SG   1159       ATOM   1159   NE1   TRP   143   6.509   12.651   20.356   1.00   0.39   1SG   1160       ATOM   1160   CE2   TRP   143   6.732   12.224   19.063   1.00   0.39   1SG   1161       ATOM   1161   CE3   TRP   143   5.513   10.996   17.387   1.00   0.39   1SG   1162       ATOM   1162   CZ2   TRP   143   7.817   12.365   18.245   1.00   0.39   1SG   1163       ATOM   1163   CZ3   TRP   143   6.607   11.144   16.563   1.00   0.39   1SG   1164       ATOM   1164   CH2   TRP   143   7.737   11.816   16.984   1.00   0.39   1SG   1165       ATOM   1165   C   TRP   143   4.083   8.973   20.952   1.00   0.39   1SG   1166       ATOM   1166   O   TRP   143   3.482   8.720   21.995   1.00   0.39   1SG   1167       ATOM   1167   N   THR   144   5.436   8.865   20.845   1.00   0.58   1SG   1168       ATOM   1168   CA   THR   144   6.199   8.487   22.010   1.00   0.58   1SG   1169       ATOM   1169   CB   THR   144   6.874   7.134   22.013   1.00   0.58   1SG   1170       ATOM   1170   OG1   THR   144   7.115   6.756   23.358   1.00   0.58   1SG   1171       ATOM   1171   CG2   THR   144   8.264   7.220   21.363   1.00   0.58   1SG   1172       ATOM   1172   C   THR   144   7.301   9.466   22.273   1.00   0.58   1SG   1173       ATOM   1173   O   THR   144   8.010   9.932   21.380   1.00   0.58   1SG   1174       ATOM   1174   N   ARG   145   7.402   9.841   23.555   1.00   0.74   1SG   1175       ATOM   1175   CA   ARG   145   8.409   10.682   24.122   1.00   0.74   1SG   1176       ATOM   1176   CB   ARG   145   7.949   11.194   25.492   1.00   0.74   1SG   1177       ATOM   1177   CG   ARG   145   9.027   11.847   26.351   1.00   0.74   1SG   1178       ATOM   1178   CD   ARG   145   9.593   10.877   27.390   1.00   0.74   1SG   1179       ATOM   1179   NE   ARG   145   10.112   11.697   28.516   1.00   0.74   1SG   1180       ATOM   1180   CZ   ARG   145   9.674   11.432   29.781   1.00   0.74   1SG   1181       ATOM   1181   NH1   ARG   145   8.888   10.342   30.017   1.00   0.74   1SG   1182       ATOM   1182   NH2   ARG   145   9.993   12.269   30.809   1.00   0.74   1SG   1183       ATOM   1183   C   ARG   145   9.686   9.920   24.303   1.00   0.74   1SG   1184       ATOM   1184   O   ARG   145   10.777   10.469   24.147   1.00   0.74   1SG   1185       ATOM   1185   N   VAL   146   9.585   8.616   24.626   1.00   0.69   1SG   1186       ATOM   1186   CA   VAL   146   10.766   7.904   25.020   1.00   0.69   1SG   1187       ATOM   1187   CB   VAL   146   10.555   6.551   25.626   1.00   0.69   1SG   1188       ATOM   1188   CG1   VAL   146   9.646   6.685   26.852   1.00   0.69   1SG   1189       ATOM   1189   CG2   VAL   146   10.084   5.580   24.545   1.00   0.69   1SG   1190       ATOM   1190   C   VAL   146   11.699   7.693   23.886   1.00   0.69   1SG   1191       ATOM   1191   O   VAL   146   11.346   7.795   22.712   1.00   0.69   1SG   1192       ATOM   1192   N   LYS   147   12.957   7.415   24.272   1.00   0.52   1SG   1193       ATOM   1193   CA   LYS   147   14.025   7.119   23.377   1.00   0.52   1SG   1194       ATOM   1194   CB   LYS   147   15.365   7.737   23.821   1.00   0.52   1SG   1195       ATOM   1195   CG   LYS   147   15.761   7.431   25.265   1.00   0.52   1SG   1196       ATOM   1196   CD   LYS   147   17.115   8.033   25.654   1.00   0.52   1SG   1197       ATOM   1197   CE   LYS   147   17.084   9.559   25.787   1.00   0.52   1SG   1198       ATOM   1198   NZ   LYS   147   18.423   10.065   26.164   1.00   0.52   1SG   1199       ATOM   1199   C   LYS   147   14.130   5.629   23.303   1.00   0.52   1SG   1200       ATOM   1200   O   LYS   147   13.389   4.908   23.969   1.00   0.52   1SG   1201       ATOM   1201   N   ALA   148   15.053   5.135   22.460   1.00   0.27   1SG   1202       ATOM   1202   CA   ALA   148   15.222   3.727   22.238   1.00   0.27   1SG   1203       ATOM   1203   CB   ALA   148   16.252   3.421   21.135   1.00   0.27   1SG   1204       ATOM   1204   C   ALA   148   15.695   3.064   23.491   1.00   0.27   1SG   1205       ATOM   1205   O   ALA   148   15.312   1.936   23.795   1.00   0.27   1SG   1206       ATOM   1206   N   ASP   149   16.537   3.765   24.260   1.00   0.18   1SG   1207       ATOM   1207   CA   ASP   149   17.172   3.186   25.404   1.00   0.18   1SG   1208       ATOM   1208   CB   ASP   149   18.136   4.167   26.085   1.00   0.18   1SG   1209       ATOM   1209   CG   ASP   149   19.294   4.407   25.129   1.00   0.18   1SG   1210       ATOM   1210   OD1   ASP   149   19.873   3.405   24.629   1.00   0.18   1SG   1211       ATOM   1211   OD2   ASP   149   19.616   5.600   24.885   1.00   0.18   1SG   1212       ATOM   1212   C   ASP   149   16.175   2.749   26.434   1.00   0.18   1SG   1213       ATOM   1213   O   ASP   149   16.341   1.699   27.051   1.00   0.18   1SG   1214       ATOM   1214   N   LEU   150   15.102   3.525   26.650   1.00   0.24   1SG   1215       ATOM   1215   CA   LEU   150   14.244   3.238   27.766   1.00   0.24   1SG   1216       ATOM   1216   CB   LEU   150   13.076   4.229   27.807   1.00   0.24   1SG   1217       ATOM   1217   CG   LEU   150   13.576   5.682   27.871   1.00   0.24   1SG   1218       ATOM   1218   CD2   LEU   150   14.579   5.881   29.017   1.00   0.24   1SG   1219       ATOM   1219   CD1   LEU   150   12.413   6.674   27.918   1.00   0.24   1SG   1220       ATOM   1220   C   LEU   150   13.679   1.847   27.722   1.00   0.24   1SG   1221       ATOM   1221   O   LEU   150   14.000   1.040   28.593   1.00   0.24   1SG   1222       ATOM   1222   N   ASN   151   12.849   1.493   26.718   1.00   0.25   1SG   1223       ATOM   1223   CA   ASN   151   12.346   0.144   26.748   1.00   0.25   1SG   1224       ATOM   1224   CB   ASN   151   11.448   −0.142   27.964   1.00   0.25   1SG   1225       ATOM   1225   CG   ASN   151   11.046   −1.609   27.926   1.00   0.25   1SG   1226       ATOM   1226   OD1   ASN   151   11.709   −2.464   28.510   1.00   0.25   1SG   1227       ATOM   1227   ND2   ASN   151   9.922   −1.910   27.221   1.00   0.25   1SG   1228       ATOM   1228   C   ASN   151   11.522   −0.123   25.524   1.00   0.25   1SG   1229       ATOM   1229   O   ASN   151   10.428   0.416   25.364   1.00   0.25   1SG   1230       ATOM   1230   N   CYS   152   12.050   −0.973   24.621   1.00   0.28   1SG   1231       ATOM   1231   CA   CYS   152   11.385   −1.358   23.408   1.00   0.28   1SG   1232       ATOM   1232   CB   CYS   152   12.351   −1.944   22.365   1.00   0.28   1SG   1233       ATOM   1233   SG   CYS   152   13.550   −0.713   21.769   1.00   0.28   1SG   1234       ATOM   1234   C   CYS   152   10.311   −2.379   23.655   1.00   0.28   1SG   1235       ATOM   1235   O   CYS   152   9.278   −2.380   22.987   1.00   0.28   1SG   1236       ATOM   1236   N   MET   153   10.520   −3.267   24.645   1.00   0.33   1SG   1237       ATOM   1237   CA   MET   153   9.693   −4.427   24.839   1.00   0.33   1SG   1238       ATOM   1238   CB   MET   153   10.054   −5.180   26.125   1.00   0.33   1SG   1239       ATOM   1239   CG   MET   153   11.360   −5.949   26.023   1.00   0.33   1SG   1240       ATOM   1240   SD   MET   153   11.202   −7.481   25.062   1.00   0.33   1SG   1241       ATOM   1241   CE   MET   153   10.949   −6.696   23.445   1.00   0.33   1SG   1242       ATOM   1242   C   MET   153   8.246   −4.106   24.976   1.00   0.33   1SG   1243       ATOM   1243   O   MET   153   7.419   −4.648   24.244   1.00   0.33   1SG   1244       ATOM   1244   N   LYS   154   7.889   −3.213   25.908   1.00   0.34   1SG   1245       ATOM   1245   CA   LYS   154   6.491   −3.002   26.119   1.00   0.34   1SG   1246       ATOM   1246   CB   LYS   154   6.116   −2.422   27.493   1.00   0.34   1SG   1247       ATOM   1247   CG   LYS   154   6.234   −3.384   28.674   1.00   0.34   1SG   1248       ATOM   1248   CD   LYS   154   5.995   −2.666   30.004   1.00   0.34   1SG   1249       ATOM   1249   CE   LYS   154   5.838   −3.600   31.200   1.00   0.34   1SG   1250       ATOM   1250   NZ   LYS   154   5.569   −2.805   32.419   1.00   0.34   1SG   1251       ATOM   1251   C   LYS   154   5.968   −2.012   25.140   1.00   0.34   1SG   1252       ATOM   1252   O   LYS   154   6.709   −1.326   24.437   1.00   0.34   1SG   1253       ATOM   1253   N   ASP   155   4.625   −1.952   25.090   1.00   0.61   1SG   1254       ATOM   1254   CA   ASP   155   3.863   −1.051   24.288   1.00   0.61   1SG   1255       ATOM   1255   CB   ASP   155   2.898   −1.813   23.353   1.00   0.61   1SG   1256       ATOM   1256   CG   ASP   155   2.369   −0.914   22.242   1.00   0.61   1SG   1257       ATOM   1257   CG1   ASP   155   3.166   −0.119   21.684   1.00   0.61   1SG   1258       ATOM   1258   OD2   ASP   155   1.155   −1.011   21.929   1.00   0.61   1SG   1259       ATOM   1259   C   ASP   155   3.038   −0.342   25.309   1.00   0.61   1SG   1260       ATOM   1260   O   ASP   155   2.712   −0.922   26.344   1.00   0.61   1SG   1261       ATOM   1261   N   LEU   156   2.658   0.922   25.072   1.00   1.07   1SG   1262       ATOM   1262   CA   LEU   156   1.997   1.562   26.155   1.00   1.07   1SG   1263       ATOM   1263   CB   LEU   156   2.970   2.485   26.888   1.00   1.07   1SG   1264       ATOM   1264   CG   LEU   156   2.584   2.704   28.349   1.00   1.07   1SG   1265       ATOM   1265   CD2   LEU   156   3.661   3.531   29.046   1.00   1.07   1SG   1266       ATOM   1266   CD1   LEU   156   2.394   1.369   29.082   1.00   1.07   1SG   1267       ATOM   1267   C   LEU   156   0.782   2.285   25.627   1.00   1.07   1SG   1268       ATOM   1268   O   LEU   156   0.049   1.727   24.814   1.00   1.07   1SG   1269       ATOM   1269   N   TYR   157   0.551   3.544   26.075   1.00   1.33   1SG   1270       ATOM   1270   CA   TYR   157   −0.670   4.284   25.835   1.00   1.33   1SG   1271       ATOM   1271   CB   TYR   157   −1.233   4.915   27.127   1.00   1.33   1SG   1272       ATOM   1272   CG   TYR   157   −1.554   3.803   28.071   1.00   1.33   1SG   1273       ATOM   1273   CD1   TYR   157   −2.790   3.193   28.083   1.00   1.33   1SG   1274       ATOM   1274   CD2   TYR   157   −0.604   3.352   28.961   1.00   1.33   1SG   1275       ATOM   1275   CE1   TYR   157   −3.072   2.172   28.959   1.00   1.33   1SG   1276       ATOM   1276   CE2   TYR   157   −0.875   2.329   29.839   1.00   1.33   1SG   1277       ATOM   1277   CZ   TYR   157   −2.114   1.736   29.839   1.00   1.33   1SG   1278       ATOM   1278   OH   TYR   157   −2.414   0.685   30.732   1.00   1.33   1SG   1279       ATOM   1279   C   TYR   157   −0.577   5.372   24.776   1.00   1.33   1SG   1280       ATOM   1280   O   TYR   157   −0.030   5.192   23.693   1.00   1.33   1SG   1281       ATOM   1281   N   ARG   158   −1.208   6.529   25.071   1.00   1.39   1SG   1282       ATOM   1282   CA   ARG   158   −1.477   7.705   24.264   1.00   1.39   1SG   1283       ATOM   1283   CB   ARG   158   −2.714   8.360   24.911   1.00   1.39   1SG   1284       ATOM   1284   CG   ARG   158   −2.848   9.842   25.170   1.00   1.39   1SG   1285       ATOM   1285   CD   ARG   158   −4.276   10.253   25.466   1.00   1.39   1SG   1286       ATOM   1286   NE   ARG   158   −4.526   10.225   26.933   1.00   1.39   1SG   1287       ATOM   1287   CZ   ARG   158   −4.576   9.100   27.710   1.00   1.39   1SG   1288       ATOM   1288   NH1   ARG   158   −4.088   7.884   27.342   1.00   1.39   1SG   1289       ATOM   1289   NH2   ARG   158   −5.174   9.197   28.925   1.00   1.39   1SG   1290       ATOM   1290   C   ARG   158   −0.299   8.641   24.043   1.00   1.39   1SG   1291       ATOM   1291   O   ARG   158   0.854   8.229   24.117   1.00   1.39   1SG   1292       ATOM   1292   N   MET   159   −0.584   9.894   23.592   1.00   1.27   1SG   1293       ATOM   1293   CA   MET   159   0.362   10.973   23.489   1.00   1.27   1SG   1294       ATOM   1294   CB   MET   159   1.794   10.579   23.090   1.00   1.27   1SG   1295       ATOM   1295   CG   MET   159   2.746   11.779   22.999   1.00   1.27   1SG   1296       ATOM   1296   SD   MET   159   3.057   12.657   24.564   1.00   1.27   1SG   1297       ATOM   1297   CE   MET   159   3.961   11.311   25.379   1.00   1.27   1SG   1298       ATOM   1298   C   MET   159   −0.118   11.989   22.506   1.00   1.27   1SG   1299       ATOM   1299   O   MET   159   −0.543   13.073   22.897   1.00   1.27   1SG   1300       ATOM   1300   N   ASN   160   −0.014   11.681   21.198   1.00   0.97   1SG   1301       ATOM   1301   CA   ASN   160   −0.430   12.564   20.141   1.00   0.97   1SG   1302       ATOM   1302   CB   ASN   160   0.231   13.961   20.098   1.00   0.97   1SG   1303       ATOM   1303   CG   ASN   160   −0.557   14.956   20.937   1.00   0.97   1SG   1304       ATOM   1304   OD1   ASN   160   −1.729   14.738   21.242   1.00   0.97   1SG   1305       ATOM   1305   ND2   ASN   160   0.104   16.080   21.326   1.00   0.97   1SG   1306       ATOM   1306   C   ASN   160   −0.047   11.900   18.867   1.00   0.97   1SG   1307       ATOM   1307   O   ASN   160   −0.216   10.693   18.717   1.00   0.97   1SG   1308       ATOM   1308   N   ALA   161   0.481   12.696   17.914   1.00   0.59   1SG   1309       ATOM   1309   CA   ALA   161   0.894   12.188   16.638   1.00   0.59   1SG   1310       ATOM   1310   CB   ALA   161   2.161   11.316   16.722   1.00   0.59   1SG   1311       ATOM   1311   C   ALA   161   −0.217   11.365   16.083   1.00   0.59   1SG   1312       ATOM   1312   O   ALA   161   −1.362   11.810   16.034   1.00   0.59   1SG   1313       ATOM   1313   N   ASN   162   0.098   10.134   15.647   1.00   0.33   1SG   1314       ATOM   1314   CA   ASN   162   −0.937   9.289   15.132   1.00   0.33   1SG   1315       ATOM   1315   CB   ASN   162   −0.435   7.873   14.839   1.00   0.33   1SG   1316       ATOM   1316   CG   ASN   162   0.705   8.013   13.856   1.00   0.33   1SG   1317       ATOM   1317   OD1   ASN   162   0.495   8.024   12.648   1.00   0.33   1SG   1318       ATOM   1318   ND2   ASN   162   1.946   8.160   14.382   1.00   0.33   1SG   1319       ATOM   1319   C   ASN   162   −1.926   9.139   16.243   1.00   0.33   1SG   1320       ATOM   1320   O   ASN   162   −1.562   8.732   17.342   1.00   0.33   1SG   1321       ATOM   1321   N   TRP   163   −3.209   9.481   16.035   1.00   0.39   1SG   1322       ATOM   1322   CA   TRP   163   −4.057   9.265   17.169   1.00   0.39   1SG   1323       ATOM   1323   CB   TRP   163   −4.046   10.447   18.162   1.00   0.39   1SG   1324       ATOM   1324   CG   TRP   163   −4.534   11.768   17.616   1.00   0.39   1SG   1325       ATOM   1325   CD2   TRP   163   −5.794   12.364   17.955   1.00   0.39   1SG   1326       ATOM   1326   CD1   TRP   163   −3.899   12.654   16.794   1.00   0.39   1SG   1327       ATOM   1327   NE1   TRP   163   −4.693   13.757   16.586   1.00   0.39   1SG   1328       ATOM   1328   CE2   TRP   163   −5.861   13.594   17.300   1.00   0.39   1SG   1329       ATOM   1329   CE3   TRP   163   −6.807   11.927   18.757   1.00   0.39   1SG   1330       ATOM   1330   CZ2   TRP   163   −6.950   14.407   17.434   1.00   0.39   1SG   1331       ATOM   1331   CZ3   TRP   163   −7.906   12.745   18.883   1.00   0.39   1SG   1332       ATOM   1332   CH2   TRP   163   −7.978   13.960   18.234   1.00   0.39   1SG   1333       ATOM   1333   C   TRP   163   −5.451   8.995   16.710   1.00   0.39   1SG   1334       ATOM   1334   O   TRP   163   −5.971   9.673   15.827   1.00   0.39   1SG   1335       ATOM   1335   N   LYS   164   −6.092   7.984   17.332   1.00   0.58   1SG   1336       ATOM   1336   CA   LYS   164   −7.429   7.585   17.002   1.00   0.58   1SG   1337       ATOM   1337   CB   LYS   164   −7.686   6.097   17.228   1.00   0.58   1SG   1338       ATOM   1338   CG   LYS   164   −6.554   5.175   16.803   1.00   0.58   1SG   1339       ATOM   1339   CD   LYS   164   −6.617   3.840   17.545   1.00   0.58   1SG   1340       ATOM   1340   CE   LYS   164   −6.296   3.960   19.043   1.00   0.58   1SG   1341       ATOM   1341   NZ   LYS   164   −7.351   4.717   19.761   1.00   0.58   1SG   1342       ATOM   1342   C   LYS   164   −8.290   8.206   18.044   1.00   0.58   1SG   1343       ATOM   1343   O   LYS   164   −7.937   8.217   19.222   1.00   0.58   1SG   1344       ATOM   1344   N   TYR   165   −9.453   8.741   17.645   1.00   0.58   1SG   1345       ATOM   1345   CA   TYR   165   −10.301   9.323   18.634   1.00   0.58   1SG   1346       ATOM   1346   CB   TYR   165   −10.273   10.861   18.612   1.00   0.58   1SG   1347       ATOM   1347   CG   TYR   165   −10.784   11.347   19.925   1.00   0.58   1SG   1348       ATOM   1348   CD1   TYR   165   −9.960   11.298   21.027   1.00   0.58   1SG   1349       ATOM   1349   CD2   TYR   165   −12.054   11.858   20.068   1.00   0.58   1SG   1350       ATOM   1350   CE1   TYR   165   −10.390   11.740   22.255   1.00   0.58   1SG   1351       ATOM   1351   CE2   TYR   165   −12.492   12.303   21.295   1.00   0.58   1SG   1352       ATOM   1352   CZ   TYR   165   −11.660   12.244   22.389   1.00   0.58   1SG   1353       ATOM   1353   OH   TYR   165   −12.104   12.700   23.648   1.00   0.58   1SG   1354       ATOM   1354   C   TYR   165   −11.678   8.874   18.273   1.00   0.58   1SG   1355       ATOM   1355   O   TYR   165   −11.924   8.414   17.159   1.00   0.58   1SG   1356       ATOM   1356   N   LEU   166   −12.620   8.993   19.222   1.00   0.54   1SG   1357       ATOM   1357   CA   LEU   166   −13.959   8.543   18.994   1.00   0.54   1SG   1358       ATOM   1358   CB   LEU   166   −14.784   8.402   20.284   1.00   0.54   1SG   1359       ATOM   1359   CG   LEU   166   −14.257   7.315   21.239   1.00   0.54   1SG   1360       ATOM   1360   CD2   LEU   166   −12.829   7.633   21.709   1.00   0.54   1SG   1361       ATOM   1361   CD1   LEU   166   −14.386   5.914   20.622   1.00   0.54   1SG   1362       ATOM   1362   C   LEU   166   −14.661   9.531   18.120   1.00   0.54   1SG   1363       ATOM   1363   O   LEU   166   −14.071   10.167   17.248   1.00   0.54   1SG   1364       ATOM   1364   N   ILE   167   −15.977   9.649   18.350   1.00   0.56   1SG   1365       ATOM   1365   CA   ILE   167   −16.878   10.472   17.605   1.00   0.56   1SG   1366       ATOM   1366   CB   ILE   167   −18.300   10.343   18.055   1.00   0.56   1SG   1367       ATOM   1367   CG2   ILE   167   −18.413   10.964   19.459   1.00   0.56   1SG   1368       ATOM   1368   CG1   ILE   167   −19.239   10.977   17.016   1.00   0.56   1SG   1369       ATOM   1369   CD1   ILE   167   −20.704   10.598   17.213   1.00   0.56   1SG   1370       ATOM   1370   C   ILE   167   −16.495   11.905   17.771   1.00   0.56   1SG   1371       ATOM   1371   O   ILE   167   −16.832   12.719   16.914   1.00   0.56   1SG   1372       ATOM   1372   N   ASN   168   −15.691   12.203   18.817   1.00   0.50   1SG   1373       ATOM   1373   CA   ASN   168   −15.376   13.486   19.395   1.00   0.50   1SG   1374       ATOM   1374   CB   ASN   168   −14.920   14.653   18.460   1.00   0.50   1SG   1375       ATOM   1375   CG   ASN   168   −15.978   15.419   17.657   1.00   0.50   1SG   1376       ATOM   1376   OD1   ASN   168   −16.681   16.289   18.168   1.00   0.50   1SG   1377       ATOM   1377   ND2   ASN   168   −16.012   15.177   16.319   1.00   0.50   1SG   1378       ATOM   1378   C   ASN   168   −16.522   13.836   20.281   1.00   0.50   1SG   1379       ATOM   1379   O   ASN   168   −17.190   14.861   20.177   1.00   0.50   1SG   1380       ATOM   1380   N   LEU   169   −16.771   12.892   21.209   1.00   0.33   1SG   1381       ATOM   1381   CA   LEU   169   −17.881   12.949   22.107   1.00   0.33   1SG   1382       ATOM   1382   CB   LEU   169   −17.955   11.714   23.024   1.00   0.33   1SG   1383       ATOM   1383   CG   LEU   169   −19.137   11.762   24.007   1.00   0.33   1SG   1384       ATOM   1384   CD2   LEU   169   −19.032   10.649   25.057   1.00   0.33   1SG   1385       ATOM   1385   CD1   LEU   169   −20.483   11.756   23.256   1.00   0.33   1SG   1386       ATOM   1386   C   LEU   169   −17.863   14.153   23.005   1.00   0.33   1SG   1387       ATOM   1387   O   LEU   169   −18.822   14.923   23.015   1.00   0.33   1SG   1388       ATOM   1388   N   CYS   170   −16.765   14.367   23.758   1.00   0.21   1SG   1389       ATOM   1389   CA   CYS   170   −16.730   15.373   24.791   1.00   0.21   1SG   1390       ATOM   1390   CB   CYS   170   −15.503   15.247   25.705   1.00   0.21   1SG   1391       ATOM   1391   SG   CYS   170   −15.487   16.525   27.001   1.00   0.21   1SG   1392       ATOM   1392   C   CYS   170   −16.751   16.777   24.277   1.00   0.21   1SG   1393       ATOM   1393   O   CYS   170   −17.415   17.626   24.866   1.00   0.21   1SG   1394       ATOM   1394   N   GLY   171   −16.070   17.077   23.157   1.00   0.21   1SG   1395       ATOM   1395   CA   GLY   171   −15.972   18.464   22.791   1.00   0.21   1SG   1396       ATOM   1396   C   GLY   171   −14.548   18.875   22.990   1.00   0.21   1SG   1397       ATOM   1397   O   GLY   171   −14.226   20.047   23.173   1.00   0.21   1SG   1398       ATOM   1398   N   MET   172   −13.665   17.866   22.973   1.00   0.25   1SG   1399       ATOM   1399   CA   MET   172   −12.243   17.989   23.069   1.00   0.25   1SG   1400       ATOM   1400   CB   MET   172   −11.546   16.624   23.133   1.00   0.25   1SG   1401       ATOM   1401   CG   MET   172   −12.022   15.782   24.315   1.00   0.25   1SG   1402       ATOM   1402   SD   MET   172   −11.782   16.559   25.937   1.00   0.25   1SG   1403       ATOM   1403   CE   MET   172   −12.581   15.206   26.846   1.00   0.25   1SG   1404       ATOM   1404   C   MET   172   −11.800   18.646   21.805   1.00   0.25   1SG   1405       ATOM   1405   O   MET   172   −10.679   19.138   21.688   1.00   0.25   1SG   1406       ATOM   1406   N   ASP   173   −12.720   18.681   20.830   1.00   0.52   1SG   1407       ATOM   1407   CA   ASP   173   −12.456   19.003   19.464   1.00   0.52   1SG   1408       ATOM   1408   CB   ASP   173   −13.757   19.137   18.650   1.00   0.52   1SG   1409       ATOM   1409   CG   ASP   173   −13.407   19.065   17.173   1.00   0.52   1SG   1410       ATOM   1410   OD1   ASP   173   −12.210   18.829   16.860   1.00   0.52   1SG   1411       ATOM   1411   OD2   ASP   173   −14.331   19.247   16.336   1.00   0.52   1SG   1412       ATOM   1412   C   ASP   173   −11.647   20.255   19.257   1.00   0.52   1SG   1413       ATOM   1413   O   ASP   173   −10.641   20.177   18.557   1.00   0.52   1SG   1414       ATOM   1414   N   PHE   174   −11.969   21.427   19.851   1.00   0.77   1SG   1415       ATOM   1415   CA   PHE   174   −11.223   22.533   19.294   1.00   0.77   1SG   1416       ATOM   1416   CB   PHE   174   −12.034   23.396   18.324   1.00   0.77   1SG   1417       ATOM   1417   CG   PHE   174   −12.023   22.879   16.950   1.00   0.77   1SG   1418       ATOM   1418   CD1   PHE   174   −12.895   21.899   16.547   1.00   0.77   1SG   1419       ATOM   1419   CD2   PHE   174   −11.129   23.431   16.067   1.00   0.77   1SG   1420       ATOM   1420   CE1   PHE   174   −12.865   21.449   15.251   1.00   0.77   1SG   1421       ATOM   1421   CE2   PHE   174   −11.096   22.985   14.776   1.00   0.77   1SG   1422       ATOM   1422   CZ   PHE   174   −11.964   21.997   14.373   1.00   0.77   1SG   1423       ATOM   1423   C   PHE   174   −10.794   23.631   20.197   1.00   0.77   1SG   1424       ATOM   1424   O   PHE   174   −11.524   24.151   21.040   1.00   0.77   1SG   1425       ATOM   1425   N   PRO   175   −9.556   23.966   19.934   1.00   0.60   1SG   1426       ATOM   1426   CA   PRO   175   −9.055   25.262   20.295   1.00   0.60   1SG   1427       ATOM   1427   CD   PRO   175   −8.532   22.942   20.079   1.00   0.60   1SG   1428       ATOM   1428   CB   PRO   175   −7.555   25.106   20.527   1.00   0.60   1SG   1429       ATOM   1429   CG   PRO   175   −7.383   23.614   20.846   1.00   0.60   1SG   1430       ATOM   1430   C   PRO   175   −9.342   26.020   19.023   1.00   0.60   1SG   1431       ATOM   1431   O   PRO   175   −9.458   25.380   17.981   1.00   0.60   1SG   1432       ATOM   1432   N   ILE   176   −9.558   27.341   19.076   1.00   0.69   1SG   1433       ATOM   1433   CA   ILE   176   −9.821   28.157   17.920   1.00   0.69   1SG   1434       ATOM   1434   CB   ILE   176   −10.918   29.126   18.189   1.00   0.69   1SG   1435       ATOM   1435   CG2   ILE   176   −12.190   28.298   18.444   1.00   0.69   1SG   1436       ATOM   1436   CG1   ILE   176   −10.522   30.058   19.344   1.00   0.69   1SG   1437       ATOM   1437   CD1   ILE   176   −11.471   31.234   19.530   1.00   0.69   1SG   1438       ATOM   1438   C   ILE   176   −8.639   28.889   17.351   1.00   0.69   1SG   1439       ATOM   1439   O   ILE   176   −8.772   29.517   16.304   1.00   0.69   1SG   1440       ATOM   1440   N   LYS   177   −7.490   28.932   18.048   1.00   0.91   1SG   1441       ATOM   1441   CA   LYS   177   −6.436   29.829   17.646   1.00   0.91   1SG   1442       ATOM   1442   CB   LYS   177   −5.786   30.542   18.844   1.00   0.91   1SG   1443       ATOM   1443   CG   LYS   177   −5.190   29.590   19.884   1.00   0.91   1SG   1444       ATOM   1444   CD   LYS   177   −6.219   28.676   20.554   1.00   0.91   1SG   1445       ATOM   1445   CE   LYS   177   −7.203   29.419   21.460   1.00   0.91   1SG   1446       ATOM   1446   NZ   LYS   177   −8.237   28.484   21.956   1.00   0.91   1SG   1447       ATOM   1447   C   LYS   177   −5.347   29.148   16.885   1.00   0.91   1SG   1448       ATOM   1448   O   LYS   177   −5.575   28.440   15.905   1.00   0.91   1SG   1449       ATOM   1449   N   THR   178   −4.096   29.470   17.264   1.00   0.60   1SG   1450       ATOM   1450   CA   THR   178   −2.965   28.861   16.638   1.00   0.60   1SG   1451       ATOM   1451   CB   THR   178   −1.893   29.839   16.259   1.00   0.60   1SG   1452       ATOM   1452   OG1   THR   178   −1.383   30.481   17.418   1.00   0.60   1SG   1453       ATOM   1453   CG2   THR   178   −2.494   30.878   15.297   1.00   0.60   1SG   1454       ATOM   1454   C   THR   178   −2.378   27.915   17.630   1.00   0.60   1SG   1455       ATOM   1455   O   THR   178   −2.869   27.814   16.754   1.00   0.60   1SG   1456       ATOM   1456   N   ASN   179   −1.311   27.201   17.206   1.00   0.42   1SG   1457       ATOM   1457   CA   ASN   179   −0.577   26.274   18.019   1.00   0.42   1SG   1458       ATOM   1458   CB   ASN   179   0.415   26.977   18.965   1.00   0.42   1SG   1459       ATOM   1459   CG   ASN   179   1.432   25.957   19.450   1.00   0.42   1SG   1460       ATOM   1460   OD1   ASN   179   2.628   26.097   19.196   1.00   0.42   1SG   1461       ATOM   1461   ND2   ASN   179   0.952   24.906   20.166   1.00   0.42   1SG   1462       ATOM   1462   C   ASN   179   −1.527   25.443   18.821   1.00   0.42   1SG   1463       ATOM   1463   O   ASN   179   −1.738   25.690   20.006   1.00   0.42   1SG   1464       ATOM   1464   N   LEU   180   −2.164   24.457   18.166   1.00   0.47   1SG   1465       ATOM   1465   CA   LEU   180   −3.137   23.617   18.801   1.00   0.47   1SG   1466       ATOM   1466   CB   LEU   180   −3.911   22.730   17.801   1.00   0.47   1SG   1467       ATOM   1467   CG   LEU   180   −3.047   21.892   16.836   1.00   0.47   1SG   1468       ATOM   1468   CD2   LEU   180   −3.885   21.381   15.653   1.00   0.47   1SG   1469       ATOM   1469   CD1   LEU   180   −2.298   20.763   17.558   1.00   0.47   1SG   1470       ATOM   1470   C   LEU   180   −2.495   22.765   19.854   1.00   0.47   1SG   1471       ATOM   1471   O   LEU   180   −3.099   22.503   20.891   1.00   0.47   1SG   1472       ATOM   1472   N   GLU   181   −1.236   22.345   19.638   1.00   0.40   1SG   1473       ATOM   1473   CA   GLU   181   −0.562   21.429   20.515   1.00   0.40   1SG   1474       ATOM   1474   CB   GLU   181   0.836   21.038   20.011   1.00   0.40   1SG   1475       ATOM   1475   CG   GLU   181   1.484   19.925   20.835   1.00   0.40   1SG   1476       ATOM   1476   CD   GLU   181   2.611   19.332   20.003   1.00   0.40   1SG   1477       ATOM   1477   OE1   GLU   181   2.600   19.552   18.763   1.00   0.40   1SG   1478       ATOM   1478   OE2   GLU   181   3.491   18.649   20.591   1.00   0.40   1SG   1479       ATOM   1479   C   GLU   181   −0.436   22.026   21.882   1.00   0.40   1SG   1480       ATOM   1480   O   GLU   181   −0.338   21.316   22.880   1.00   0.40   1SG   1481       ATOM   1481   N   ILE   182   −0.420   23.358   21.967   1.00   0.45   1SG   1482       ATOM   1482   CA   ILE   182   −0.271   24.035   23.218   1.00   0.45   1SG   1483       ATOM   1483   CB   ILE   182   −0.215   25.523   23.030   1.00   0.45   1SG   1484       ATOM   1484   CG2   ILE   182   −1.632   26.035   22.727   1.00   0.45   1SG   1485       ATOM   1485   CG1   ILE   182   0.434   26.194   24.242   1.00   0.45   1SG   1486       ATOM   1486   CD1   ILE   182   0.846   27.638   23.968   1.00   0.45   1SG   1487       ATOM   1487   C   ILE   182   −1.442   23.681   24.095   1.00   0.45   1SG   1488       ATOM   1488   O   ILE   182   −1.333   23.685   25.320   1.00   0.45   1SG   1489       ATOM   1489   N   VAL   183   −2.588   23.334   23.476   1.00   0.70   1SG   1490       ATOM   1490   CA   VAL   183   −3.836   23.042   24.139   1.00   0.70   1SG   1491       ATOM   1491   CB   VAL   183   −4.969   22.709   23.210   1.00   0.70   1SG   1492       ATOM   1492   CG1   VAL   183   −4.777   21.280   22.675   1.00   0.70   1SG   1493       ATOM   1493   CG2   VAL   183   −6.288   22.911   23.975   1.00   0.70   1SG   1494       ATOM   1494   C   VAL   183   −3.660   21.867   25.044   1.00   0.70   1SG   1495       ATOM   1495   O   VAL   183   −4.483   21.630   25.924   1.00   0.70   1SG   1496       ATOM   1496   N   ARG   184   −2.559   21.125   24.841   1.00   0.94   1SG   1497       ATOM   1497   CA   ARG   184   −2.154   19.912   25.494   1.00   0.94   1SG   1498       ATOM   1498   CB   ARG   184   −0.905   19.248   24.885   1.00   0.94   1SG   1499       ATOM   1499   CG   ARG   184   −1.231   18.358   23.679   1.00   0.94   1SG   1500       ATOM   1500   CD   ARG   184   −1.896   19.098   22.515   1.00   0.94   1SG   1501       ATOM   1501   NE   ARG   184   −2.140   18.121   21.417   1.00   0.94   1SG   1502       ATOM   1502   CZ   ARG   184   −3.308   17.418   21.370   1.00   0.94   1SG   1503       ATOM   1503   NH1   ARG   184   −4.260   17.604   22.330   1.00   0.94   1SG   1504       ATOM   1504   NH2   ARG   184   −3.529   16.527   20.362   1.00   0.94   1SG   1505       ATOM   1505   C   ARG   184   −1.943   20.129   26.959   1.00   0.94   1SG   1506       ATOM   1506   O   ARG   184   −1.222   19.364   27.593   1.00   0.94   1SG   1507       ATOM   1507   N   LYS   185   −2.392   21.277   27.498   1.00   0.95   1SG   1508       ATOM   1508   CA   LYS   185   −2.288   21.497   28.911   1.00   0.95   1SG   1509       ATOM   1509   CB   LYS   185   −2.757   22.891   29.363   1.00   0.95   1SG   1510       ATOM   1510   CG   LYS   185   −4.251   23.152   29.178   1.00   0.95   1SG   1511       ATOM   1511   CD   LYS   185   −4.710   24.448   29.846   1.00   0.95   1SG   1512       ATOM   1512   CE   LYS   185   −4.072   25.696   29.232   1.00   0.95   1SG   1513       ATOM   1513   NZ   LYS   185   −4.569   26.913   29.911   1.00   0.95   1SG   1514       ATOM   1514   C   LYS   185   −3.080   20.452   29.651   1.00   0.95   1SG   1515       ATOM   1515   O   LYS   185   −3.585   19.491   29.071   1.00   0.95   1SG   1516       ATOM   1516   N   LEU   186   −3.166   20.617   30.989   1.00   0.79   1SG   1517       ATOM   1517   CA   LEU   186   −3.770   19.674   31.888   1.00   0.79   1SG   1518       ATOM   1518   CB   LEU   186   −3.641   20.085   33.361   1.00   0.79   1SG   1519       ATOM   1515   CG   LEU   186   −2.188   20.066   33.855   1.00   0.79   1SG   1520       ATOM   1520   CD2   LEU   186   −2.110   20.258   35.376   1.00   0.79   1SG   1521       ATOM   1521   CD1   LEU   136   −1.334   21.079   33.084   1.00   0.79   1SG   1522       ATOM   1522   C   LEU   186   −5.225   19.495   31.613   1.00   0.79   1SG   1523       ATOM   1523   O   LEU   186   −5.729   18.374   31.662   1.00   0.79   1SG   1524       ATOM   1524   N   LYS   187   −5.943   20.590   31.316   1.00   0.61   1SG   1525       ATOM   1525   CA   LYS   187   −7.363   20.493   31.145   1.00   0.61   1SG   1526       ATOM   1526   CB   LYS   187   −7.958   21.801   30.594   1.00   0.61   1SG   1527       ATOM   1527   CG   LYS   187   −7.638   23.081   31.370   1.00   0.61   1SG   1528       ATOM   1528   CD   LYS   187   −8.311   23.218   32.734   1.00   0.61   1SG   1529       ATOM   1529   CE   LYS   187   −8.053   24.585   33.376   1.00   0.61   1SG   1530       ATOM   1530   NZ   LYS   187   −9.019   24.829   34.469   1.00   0.61   1SG   1531       ATOM   1531   C   LYS   187   −7.655   19.488   30.069   1.00   0.61   1SG   1532       ATOM   1532   O   LYS   187   −8.365   18.509   30.296   1.00   0.61   1SG   1533       ATOM   1533   N   CYS   188   −7.094   19.702   28.862   1.00   0.42   1SG   1534       ATOM   1534   CA   CYS   188   −7.391   18.827   27.765   1.00   0.42   1SG   1535       ATOM   1535   CB   CYS   188   −6.912   19.319   26.380   1.00   0.42   1SG   1536       ATOM   1536   SG   CYS   188   −5.202   18.870   25.940   1.00   0.42   1SG   1537       ATOM   1537   C   CYS   188   −6.762   17.501   28.018   1.00   0.42   1SG   1538       ATOM   1538   O   CYS   188   −7.373   16.463   27.772   1.00   0.42   1SG   1539       ATOM   1539   N   SER   189   −5.511   17.508   28.519   1.00   0.41   1SG   1540       ATOM   1540   CA   SER   189   −4.823   16.280   28.777   1.00   0.41   1SG   1541       ATOM   1541   CB   SER   189   −3.344   16.304   28.357   1.00   0.41   1SG   1542       ATOM   1542   OG   SER   189   −3.237   16.471   26.952   1.00   0.41   1SG   1543       ATOM   1543   C   SER   189   −4.854   16.116   30.254   1.00   0.41   1SG   1544       ATOM   1544   O   SER   189   −3.982   16.606   30.966   1.00   0.41   1SG   1545       ATOM   1545   N   THR   190   −5.845   15.355   30.732   1.00   0.53   1SG   1546       ATOM   1546   CA   THR   190   −6.126   15.182   32.122   1.00   0.53   1SG   1547       ATOM   1547   CB   THR   190   −7.369   14.375   32.371   1.00   0.53   1SG   1548       ATOM   1548   OG1   THR   190   −7.222   13.059   31.858   1.00   0.53   1SG   1549       ATOM   1549   CG2   THR   190   −8.554   15.080   31.689   1.00   0.53   1SG   1550       ATOM   1550   C   THR   190   −5.002   14.499   32.826   1.00   0.53   1SG   1551       ATOM   1551   O   THR   190   −4.825   14.718   34.022   1.00   0.53   1SG   1552       ATOM   1552   N   GLY   191   −4.137   13.747   32.119   1.00   0.49   1SG   1553       ATOM   1553   CA   GLY   191   −3.242   12.881   32.832   1.00   0.49   1SG   1554       ATOM   1554   C   GLY   191   −3.144   11.630   32.035   1.00   0.49   1SG   1555       ATOM   1555   O   GLY   191   −2.973   10.515   32.520   1.00   0.49   1SG   1556       ATOM   1556   N   GLU   192   −3.307   11.857   30.736   1.00   0.43   1SG   1557       ATOM   1557   CA   GLU   192   −3.146   10.967   29.646   1.00   0.43   1SG   1558       ATOM   1558   CB   GLU   192   −2.775   11.853   28.475   1.00   0.43   1SG   1559       ATOM   1559   CG   GLU   192   −1.816   11.228   27.511   1.00   0.43   1SG   1560       ATOM   1560   CD   GLU   192   −1.456   12.369   26.602   1.00   0.43   1SG   1561       ATOM   1561   OE1   GLU   192   −2.034   13.473   26.781   1.00   0.43   1SG   1562       ATOM   1562   OE2   GLU   192   −0.579   12.159   25.736   1.00   0.43   1SG   1563       ATOM   1563   C   GLU   192   −2.044   9.982   29.880   1.00   0.43   1SG   1564       ATOM   1564   O   GLU   192   −1.027   10.293   30.492   1.00   0.43   1SG   1565       ATOM   1565   N   ASN   193   −2.261   8.735   29.401   1.00   0.38   1SG   1566       ATOM   1566   CA   ASN   193   −1.263   7.702   29.452   1.00   0.38   1SG   1567       ATOM   1567   CB   ASN   193   −1.826   6.289   29.700   1.00   0.38   1SG   1568       ATOM   1568   CG   ASN   193   −2.363   6.199   31.132   1.00   0.38   1SG   1569       ATOM   1569   OD1   ASN   193   −2.849   5.149   31.552   1.00   0.38   1SG   1570       ATOM   1570   ND2   ASN   193   −2.284   7.322   31.898   1.00   0.38   1SG   1571       ATOM   1571   C   ASN   193   −0.660   7.732   28.087   1.00   0.38   1SG   1572       ATOM   1572   O   ASN   193   −1.248   8.312   27.187   1.00   0.38   1SG   1573       ATOM   1573   N   ASN   194   0.536   7.143   27.896   1.00   0.31   1SG   1574       ATOM   1574   CA   ASN   194   1.196   7.235   26.625   1.00   0.31   1SG   1575       ATOM   1575   CB   ASN   194   2.158   8.437   26.547   1.00   0.31   1SG   1576       ATOM   1576   CG   ASN   194   3.279   8.329   27.583   1.00   0.31   1SG   1577       ATOM   1577   OD1   ASN   194   4.367   8.822   27.311   1.00   0.31   1SG   1578       ATOM   1578   ND2   ASN   194   3.047   7.715   28.774   1.00   0.31   1SG   1579       ATOM   1579   C   ASN   194   1.952   5.970   26.353   1.00   0.31   1SG   1580       ATOM   1580   O   ASN   194   2.213   5.187   27.259   1.00   0.31   1SG   1581       ATOM   1581   N   LEU   195   2.333   5.753   25.073   1.00   0.36   1SG   1582       ATOM   1582   CA   LEU   195   2.923   4.528   24.592   1.00   0.36   1SG   1583       ATOM   1583   CB   LEU   195   2.445   4.261   23.151   1.00   0.36   1SG   1584       ATOM   1584   CG   LEU   195   2.481   2.824   22.642   1.00   0.36   1SG   1585       ATOM   1585   CD2   LEU   195   3.842   2.220   22.894   1.00   0.36   1SG   1586       ATOM   1586   CD1   LEU   195   2.025   2.739   21.176   1.00   0.36   1SG   1587       ATOM   1587   C   LEU   195   4.407   4.737   24.484   1.00   0.36   1SG   1588       ATOM   1588   O   LEU   195   4.852   5.807   24.082   1.00   0.36   1SG   1589       ATOM   1589   N   GLU   196   5.206   3.715   24.858   1.00   0.49   1SG   1590       ATOM   1590   CA   GLU   196   6.647   3.737   24.805   1.00   0.49   1SG   1591       ATOM   1591   CB   GLU   196   7.255   2.544   25.558   1.00   0.49   1SG   1592       ATOM   1592   CG   GLU   196   6.976   2.605   27.060   1.00   0.49   1SG   1593       ATOM   1593   CD   GLU   196   7.225   1.229   27.649   1.00   0.49   1SG   1594       ATOM   1594   OE1   GLU   196   6.490   0.289   27.247   1.00   0.49   1SG   1595       ATOM   1595   OE2   GLU   196   8.145   1.092   28.501   1.00   0.49   1SG   1596       ATOM   1596   C   GLU   196   7.154   3.716   23.384   1.00   0.49   1SG   1597       ATOM   1597   O   GLU   196   8.151   4.353   23.061   1.00   0.49   1SG   1598       ATOM   1598   N   THR   197   6.495   2.973   22.481   1.00   0.53   1SG   1599       ATOM   1599   CA   THR   197   6.961   2.849   21.127   1.00   0.53   1SG   1600       ATOM   1600   CB   THR   197   6.639   1.496   20.537   1.00   0.53   1SG   1601       ATOM   1601   OG1   THR   197   7.221   1.359   19.255   1.00   0.53   1SG   1602       ATOM   1602   CG2   THR   197   5.121   1.322   20.410   1.00   0.53   1SG   1603       ATOM   1603   C   THR   197   6.321   3.916   20.278   1.00   0.53   1SG   1604       ATOM   1604   O   THR   197   5.098   4.056   20.269   1.00   0.53   1SG   1605       ATOM   1605   N   GLU   198   7.132   4.711   19.530   1.00   0.60   1SG   1606       ATOM   1606   CA   GLU   198   6.509   5.750   18.749   1.00   0.60   1SG   1607       ATOM   1607   CB   GLU   198   7.175   7.140   18.659   1.00   0.60   1SG   1608       ATOM   1608   CG   GLU   198   8.404   7.256   17.760   1.00   0.60   1SG   1609       ATOM   1609   CD   GLU   198   8.635   8.745   17.524   1.00   0.60   1SG   1610       ATOM   1610   OE1   GLU   198   8.621   9.514   18.521   1.00   0.60   1SG   1611       ATOM   1611   OE2   GLU   198   8.815   9.133   16.338   1.00   0.60   1SG   1612       ATOM   1612   C   GLU   198   6.375   5.319   17.334   1.00   0.60   1SG   1613       ATOM   1613   O   GLU   198   7.078   4.431   16.853   1.00   0.60   1SG   1614       ATOM   1614   N   LYS   199   5.389   5.931   16.652   1.00   0.87   1SG   1615       ATOM   1615   CA   LYS   199   5.135   5.611   15.284   1.00   0.87   1SG   1616       ATOM   1616   CB   LYS   199   3.726   5.970   14.829   1.00   0.87   1SG   1617       ATOM   1617   CG   LYS   199   2.775   4.967   15.474   1.00   0.87   1SG   1618       ATOM   1618   CD   LYS   199   3.159   3.529   15.108   1.00   0.87   1SG   1619       ATOM   1619   CE   LYS   199   2.566   2.455   16.021   1.00   0.87   1SG   1620       ATOM   1620   NZ   LYS   199   3.445   2.236   17.191   1.00   0.87   1SG   1621       ATOM   1621   C   LYS   199   6.191   6.129   14.346   1.00   0.87   1SG   1622       ATOM   1622   O   LYS   199   6.539   5.356   13.454   1.00   0.87   1SG   1623       ATOM   1623   N   MET   200   6.651   7.422   14.465   1.00   0.98   1SG   1624       ATOM   1624   CA   MET   200   7.862   7.930   13.820   1.00   0.98   1SG   1625       ATOM   1625   CB   MET   200   8.613   6.979   12.873   1.00   0.98   1SG   1626       ATOM   1626   CG   MET   200   9.520   6.064   13.668   1.00   0.98   1SG   1627       ATOM   1627   SD   MET   200   10.555   6.919   14.902   1.00   0.98   1SG   1628       ATOM   1628   CE   MET   200   11.090   8.298   13.848   1.00   0.98   1SG   1629       ATOM   1629   C   MET   200   8.031   9.439   13.498   1.00   0.98   1SG.   1630       ATOM   1630   O   MET   200   7.334   10.292   14.044   1.00   0.98   1SG   1631       ATOM   1631   N   PRO   201   8.968   9.735   12.576   1.00   0.72   1SG   1632       ATOM   1632   CA   PRO   201   9.733   10.972   12.488   1.00   0.72   1SG   1633       ATOM   1633   CD   PRO   201   8.689   9.385   11.183   1.00   0.72   1SG   1634       ATOM   1634   CB   PRO   201   10.748   10.658   11.401   1.00   0.72   1SG   1635       ATOM   1635   CG   PRO   201   9.934   9.829   10.392   1.00   0.72   1SG   1636       ATOM   1636   C   PRO   201   9.331   12.412   12.295   1.00   0.72   1SG   1637       ATOM   1637   O   PRO   201   9.882   13.162   13.089   1.00   0.72   1SG.   1638       ATOM   1638   N   PRO   202   8.348   12.845   11.553   1.00   0.40   1SG   1639       ATOM   1639   CA   PRO   202   8.384   14.188   10.939   1.00   0.40   1SG   1640       ATOM   1640   CD   PRO   202   7.199   12.778   12.433   1.00   0.40   1SG   1641       ATOM   1641   CB   PRO   202   7.134   14.927   11.379   1.00   0.40   1SG   1642       ATOM   1642   CG   PRO   202   6.769   14.230   12.684   1.00   0.40   1SG   1643       ATOM   1643   C   PRO   202   9.570   15.077   11.219   1.00   0.40   1SG   1644       ATOM   1644   O   PRO   202   9.513   15.877   12.152   1.00   0.40   1SG   1645       ATOM   1645   N   ASN   203   10.644   14.953   10.409   1.00   0.47   1SG   1646       ATOM   1646   CA   ASN   203   11.844   15.721   10.593   1.00   0.47   1SG   1647       ATOM   1647   CB   ASN   203   12.987   15.269   9.670   1.00   0.47   1SG   1648       ATOM   1648   CG   ASN   203   13.416   13.871   10.092   1.00   0.47   1SG   1649       ATOM   1649   OD1   ASN   203   13.021   13.374   11.145   1.00   0.47   1SG   1650       ATOM   1650   ND2   ASN   203   14.257   13.218   9.246   1.00   0.47   1SG   1651       ATOM   1651   C   ASN   203   11.589   17.166   10.296   1.00   0.47   1SG   1652       ATOM   1652   O   ASN   203   11.910   18.038   11.102   1.00   0.47   1SG   1653       ATOM   1653   N   LYS   204   10.981   17.458   9.129   1.00   0.74   1SG   1654       ATOM   1654   CA   LYS   204   10.739   18.822   8.757   1.00   0.74   1SG   1655       ATOM   1655   CB   LYS   204   11.082   19.157   7.297   1.00   0.74   1SG   1656       ATOM   1656   CG   LYS   204   12.541   19.543   7.079   1.00   0.74   1SG   1657       ATOM   1657   CD   LYS   204   12.923   20.838   7.796   1.00   0.74   1SG   1658       ATOM   1658   CE   LYS   204   12.268   22.082   7.192   1.00   0.74   1SG   1659       ATOM   1659   NZ   LYS   204   12.468   23.246   8.085   1.00   0.74   1SG   1660       ATOM   1660   C   LYS   204   9.289   19.088   8.905   1.00   0.74   1SG   1661       ATOM   1661   O   LYS   204   8.452   18.240   8.600   1.00   0.74   1SG   1662       ATOM   1662   N   GLU   205   8.956   20.293   9.396   1.00   0.65   1SG   1663       ATOM   1663   CA   GLU   205   7.577   20.605   9.569   1.00   0.65   1SG   1664       ATOM   1664   CB   GLU   205   6.975   19.931   10.822   1.00   0.65   1SG   1665       ATOM   1665   CG   GLU   205   5.443   19.910   10.892   1.00   0.65   1SG   1666       ATOM   1666   CD   GLU   205   4.968   20.871   11.975   1.00   0.65   1SG   1667       ATOM   1667   OE1   GLU   205   5.840   21.460   12.669   1.00   0.65   1SG   1668       ATOM   1668   OE2   GLU   205   3.726   21.021   12.128   1.00   0.65   1SG   1669       ATOM   1669   C   GLU   205   7.479   22.085   9.694   1.00   0.65   1SG   1670       ATOM   1670   O   GLU   205   8.408   22.817   9.358   1.00   0.65   1SG   1671       ATOM   1671   N   GLU   206   6.310   22.555   10.156   1.00   0.61   1SG   1672       ATOM   1672   CA   GLU   206   6.061   23.950   10.336   1.00   0.61   1SG   1673       ATOM   1673   CB   GLU   206   4.644   24.197   10.882   1.00   0.61   1SG   1674       ATOM   1674   CG   GLU   206   4.263   25.669   11.025   1.00   0.61   1SG   1675       ATOM   1675   CD   GLU   206   4.832   26.209   12.331   1.00   0.61   1SG   1676       ATOM   1676   OE1   GLU   206   5.241   25.385   13.191   1.00   0.61   1SG   1677       ATOM   1677   OE2   GLU   206   4.855   27.459   12.488   1.00   0.61   1SG   1678       ATOM   1678   C   GLU   206   7.043   24.445   11.346   1.00   0.61   1SG   1679       ATOM   1679   O   GLU   206   7.646   25.503   11.178   1.00   0.61   1SG.   1680       ATOM   1680   N   ARG   207   7.243   23.660   12.421   1.00   0.63   1SG   1681       ATOM   1681   CA   ARG   207   8.144   24.047   13.465   1.00   0.63   1SG   1682       ATOM   1682   CB   ARG   207   8.114   23.143   14.705   1.00   0.63   1SG   1683       ATOM   1683   CG   ARG   207   6.758   22.994   15.381   1.00   0.63   1SG   1684       ATOM   1684   CD   ARG   207   6.875   22.270   16.722   1.00   0.63   1SG   1685       ATOM   1685   NE   ARG   207   7.628   21.008   16.470   1.00   0.63   1SG   1686       ATOM   1686   CZ   ARG   207   8.693   20.677   17.258   1.00   0.63   1SG   1687       ATOM   1687   NH1   ARG   207   9.058   21.487   18.294   1.00   0.63   1SG   1688       ATOM   1688   NH2   ARG   207   9.402   19.539   17.003   1.00   0.63   1SG   1689       ATOM   1689   C   ARG   207   9.535   23.892   12.952   1.00   0.63   1SG   1690       ATOM   1690   O   ARG   207   9.766   23.349   11.873   1.00   0.63   1SG   1691       ATOM   1691   N   TRP   208   10.507   24.381   13.745   1.00   0.44   1SG   1692       ATOM   1692   CA   TRP   208   11.884   24.287   13.370   1.00   0.44   1SG   1693       ATOM   1693   CB   TRP   208   12.803   25.260   14.131   1.00   0.44   1SG   1694       ATOM   1694   CG   TRP   208   12.598   26.712   13.772   1.00   0.44   1SG   1695       ATOM   1695   CD2   TRP   208   13.286   27.802   14.405   1.00   0.44   1SG   1696       ATOM   1696   CD1   TRP   208   11.775   27.267   12.835   1.00   0.44   1SG   1697       ATOM   1697   NE1   TRP   208   11.907   28.635   12.845   1.00   0.44   1SG   1698       ATOM   1698   CE2   TRP   208   12.834   28.978   13.807   1.00   0.44   1SG   1699       ATOM   1699   CE3   TRP   208   14.217   27.821   15.403   1.00   0.44   1SG   1700       ATOM   1700   CZ2   TRP   208   13.309   30.196   14.201   1.00   0.44   1SG   1701       ATOM   1701   CZ3   TRP   208   14.695   29.051   15.798   1.00   0.44   1SG   1702       ATOM   1702   CH2   TRP   208   14.249   30.215   15.208   1.00   0.44   1SG   1703       ATOM   1703   C   TRP   208   12.364   22.899   13.651   1.00   0.44   1SG   1704       ATOM   1704   O   TRP   208   11.807   22.179   14.480   1.00   0.44   1SG   1705       ATOM   1705   N   LYS   209   13.417   22.499   12.913   1.00   0.42   1SG   1706       ATOM   1706   CA   LYS   209   14.058   21.217   12.989   1.00   0.42   1SG   1707       ATOM   1707   CB   LYS   209   15.077   20.984   11.863   1.00   0.42   1SG   1708       ATOM   1708   CG   LYS   209   14.441   20.825   10.484   1.00   0.42   1SG   1709       ATOM   1709   CD   LYS   209   15.440   20.941   9.330   1.00   0.42   1SG   1710       ATOM   1710   CE   LYS   209   16.275   19.679   9.105   1.00   0.42   1SG   1711       ATOM   1711   NZ   LYS   209   17.208   19.887   7.975   1.00   0.42   1SG   1712       ATOM   1712   C   LYS   209   14.812   21.086   14.273   1.00   0.42   1SG   1713       ATOM   1713   O   LYS   209   14.966   19.983   14.792   1.00   0.42   1SG   1714       ATOM   1714   N   LYS   210   15.290   22.215   14.826   1.00   0.56   1SG   1715       ATOM   1715   CA   LYS   210   16.187   22.189   15.947   1.00   0.56   1SG   1716       ATOM   1716   CB   LYS   210   16.462   23.599   16.500   1.00   0.56   1SG   1717       ATOM   1717   CG   LYS   210   17.416   23.626   17.696   1.00   0.56   1SG   1718       ATOM   1718   CD   LYS   210   17.902   25.032   18.053   1.00   0.56   1SG   1719       ATOM   1719   CE   LYS   210   16.810   25.915   18.660   1.00   0.56   1SG   1720       ATOM   1720   NZ   LYS   210   17.356   27.253   18.976   1.00   0.56   1SG   1721       ATOM   1721   C   LYS   210   15.623   21.372   17.068   1.00   0.56   1SG   1722       ATOM   1722   O   LYS   210   16.328   20.531   17.626   1.00   0.56   1SG   1723       ATOM   1723   N   ARG   211   14.342   21.570   17.423   1.00   0.69   1SG   1724       ATOM   1724   CA   ARG   211   13.815   20.805   18.519   1.00   0.69   1SG   1725       ATOM   1725   CB   ARG   211   12.324   21.057   18.792   1.00   0.69   1SG   1726       ATOM   1726   CG   ARG   211   12.017   22.392   19.460   1.00   0.69   1SG   1727       ATOM   1727   CD   ARG   211   12.184   22.374   20.980   1.00   0.69   1SG   1728       ATOM   1728   NE   ARG   211   13.573   22.811   21.292   1.00   0.69   1SG   1729       ATOM   1729   CZ   ARG   211   14.495   21.917   21.750   1.00   0.69   1SG   1730       ATOM   1730   NH1   ARG   211   14.166   20.597   21.860   1.00   0.69   1SG   1731       ATOM   1731   NH2   ARG   211   15.732   22.354   22.127   1.00   0.69   1SG   1732       ATOM   1732   C   ARG   211   13.905   19.362   18.159   1.00   0.69   1SG   1733       ATOM   1733   O   ARG   211   14.318   18.531   18.964   1.00   0.69   1SG   1734       ATOM   1734   N   TYR   212   13.528   19.027   16.917   1.00   0.58   1SG   1735       ATOM   1735   CA   TYR   212   13.511   17.655   16.509   1.00   0.58   1SG   1736       ATOM   1736   CB   TYR   212   13.013   17.466   15.064   1.00   0.58   1SG   1737       ATOM   1737   CG   TYR   212   13.052   16.004   14.771   1.00   0.58   1SG   1738       ATOM   1738   CD1   TYR   212   14.176   15.401   14.255   1.00   0.58   1SG   1739       ATOM   1739   CD2   TYR   212   11.949   15.227   15.027   1.00   0.58   1SG   1740       ATOM   1740   CE1   TYR   212   14.195   14.050   13.995   1.00   0.58   1SG   1741       ATOM   1741   CE2   TYR   212   11.962   13.878   14.768   1.00   0.58   1SG   1742       ATOM   1742   CZ   TYR   212   13.086   13.284   14.251   1.00   0.58   1SG   1743       ATOM   1743   OH   TYR   212   13.100   11.898   13.986   1.00   0.58   1SG   1744       ATOM   1744   C   TYR   212   14.896   17.101   16.552   1.00   0.58   1SG   1745       ATOM   1745   O   TYR   212   15.115   15.988   17.029   1.00   0.58   1SG   1746       ATOM   1746   N   ALA   213   15.874   17.881   16.066   1.00   0.38   1SG   1747       ATOM   1747   CA   ALA   213   17.215   17.394   15.957   1.00   0.38   1SG   1748       ATOM   1748   CB   ALA   213   18.172   18.428   15.339   1.00   0.38   1SG   1749       ATOM   1749   C   ALA   213   17.731   17.053   17.314   1.00   0.38   1SG   1750       ATOM   1750   O   ALA   213   18.394   16.033   17.491   1.00   0.38   1SG   1751       ATOM   1751   N   VAL   214   17.423   17.888   18.321   1.00   0.43   1SG   1752       ATOM   1752   CA   VAL   214   17.956   17.640   19.626   1.00   0.43   1SG   1753       ATOM   1753   CB   VAL   214   17.712   18.746   20.617   1.00   0.43   1SG   1754       ATOM   1754   CG1   VAL   214   18.334   20.044   20.076   1.00   0.43   1SG   1755       ATOM   1755   CG2   VAL   214   16.212   18.832   20.917   1.00   0.43   1SG   1756       ATOM   1756   C   VAL   214   17.321   16.403   20.173   1.00   0.43   1SG   1757       ATOM   1757   O   VAL   214   16.837   15.544   19.438   1.00   0.43   1SG   1758       ATOM   1758   N   VAL   215   17.345   16.292   21.512   1.00   0.55   1SG   1759       ATOM   1759   CA   VAL   215   16.841   15.174   22.253   1.00   0.55   1SG   1760       ATOM   1760   CB   VAL   215   17.079   15.309   23.728   1.00   0.55   1SG   1761       ATOM   1761   CG1   VAL   215   16.305   16.536   24.240   1.00   0.55   1SG   1762       ATOM   1762   CG2   VAL   215   16.681   13.991   24.412   1.00   0.55   1SG   1763       ATOM   1763   C   VAL   215   15.367   15.064   22.035   1.00   0.55   1SG   1764       ATOM   1764   O   VAL   215   14.796   13.983   22.166   1.00   0.55   1SG   1765       ATOM   1765   N   ASP   216   14.713   16.189   21.695   1.00   0.50   1SG   1766       ATOM   1766   CA   ASP   216   13.285   16.216   21.559   1.00   0.50   1SG   1767       ATOM   1767   CB   ASP   216   12.792   17.582   21.035   1.00   0.50   1SG   1768       ATOM   1768   CG   ASP   216   11.275   17.673   21.136   1.00   0.50   1SG   1769       ATOM   1769   OD1   ASP   216   10.599   16.619   20.998   1.00   0.50   1SG   1770       ATOM   1770   OD2   ASP   216   10.773   18.808   21.355   1.00   0.50   1SG   1771       ATOM   1771   C   ASP   216   12.881   15.152   20.590   1.00   0.50   1SG   1772       ATOM   1772   O   ASP   216   11.938   14.404   20.844   1.00   0.50   1SG   1773       ATOM   1773   N   GLY   217   13.598   15.029   19.460   1.00   0.56   1SG   1774       ATOM   1774   CA   GLY   217   13.222   14.016   18.523   1.00   0.56   1SG   1775       ATOM   1775   C   GLY   217   14.476   13.384   18.026   1.00   0.56   1SG   1776       ATOM   1776   O   GLY   217   15.536   13.515   18.633   1.00   0.56   1SG   1777       ATOM   1777   N   LYS   218   14.338   12.630   16.921   1.00   0.61   1SG   1778       ATOM   1778   CA   LYS   218   15.368   11.927   16.211   1.00   0.61   1SG   1779       ATOM   1779   CB   LYS   218   16.638   12.752   15.915   1.00   0.61   1SG   1780       ATOM   1780   CG   LYS   218   17.659   12.810   17.054   1.00   0.61   1SG   1781       ATOM   1781   CD   LYS   218   19.029   13.325   16.607   1.00   0.61   1SG   1782       ATOM   1782   CE   LYS   218   20.115   13.220   17.681   1.00   0.61   1SG   1783       ATOM   1783   NZ   LYS   218   19.821   14.143   18.799   1.00   0.61   1SG   1784       ATOM   1784   C   LYS   218   15.752   10.738   17.031   1.00   0.61   1SG   1785       ATOM   1785   O   LYS   218   15.934   9.640   16.508   1.00   0.61   1SG   1786       ATOM   1786   N   LEU   219   15.816   10.925   18.362   1.00   0.51   1SG   1787       ATOM   1787   CA   LEU   219   16.168   9.883   19.275   1.00   0.51   1SG   1788       ATOM   1788   CB   LEU   219   16.306   10.374   20.725   1.00   0.51   1SG   1789       ATOM   1789   CG   LEU   219   17.292   11.543   20.892   1.00   0.51   1SG   1790       ATOM   1790   CD2   LEU   219   18.524   11.385   19.992   1.00   0.51   1SG   1791       ATOM   1791   CD1   LEU   219   17.626   11.779   22.373   1.00   0.51   1SG   1792       ATOM   1792   C   LEU   219   15.053   8.897   19.273   1.00   0.51   1SG   1793       ATOM   1793   O   LEU   219   15.283   7.692   19.367   1.00   0.51   1SG   1794       ATOM   1794   N   THR   220   13.805   9.408   19.171   1.00   0.58   1SG   1795       ATOM   1795   CA   THR   220   12.651   8.556   19.206   1.00   0.58   1SG   1796       ATOM   1796   CB   THR   220   11.352   9.247   18.887   1.00   0.58   1SG   1797       ATOM   1797   OG1   THR   220   11.317   9.678   17.535   1.00   0.58   1SG   1798       ATOM   1798   CG2   THR   220   11.215   10.470   19.794   1.00   0.58   1SG   1799       ATOM   1799   C   THR   220   12.843   7.519   18.158   1.00   0.58   1SG   1800       ATOM   1800   O   THR   220   12.995   7.817   16.974   1.00   0.58   1SG   1801       ATOM   1801   N   ASN   221   12.846   6.252   18.589   1.00   0.55   1SG   1802       ATOM   1802   CA   ASN   221   13.104   5.188   17.676   1.00   0.55   1SG   1803       ATOM   1803   CB   ASN   221   13.642   3.935   18.391   1.00   0.55   1SG   1804       ATOM   1804   CG   ASN   221   14.383   3.076   17.383   1.00   0.55   1SG   1805       ATOM   1805   OD1   ASN   221   15.034   3.600   16.480   1.00   0.55   1SG   1806       ATOM   1806   ND2   ASN   221   14.287   1.728   17.537   1.00   0.55   1SG   1807       ATOM   1807   C   ASN   221   11.827   4.815   17.001   1.00   0.55   1SG   1808       ATOM   1808   O   ASN   221   10.737   5.008   17.537   1.00   0.55   1SG   1809       ATOM   1809   N   THR   222   11.956   4.277   15.775   1.00   0.31   1SG   1810       ATOM   1810   CA   THR   222   10.843   3.810   15.008   1.00   0.31   1SG   1811       ATOM   1811   CB   THR   222   11.213   3.520   13.580   1.00   0.31   1SG   1812       ATOM   1812   OG1   THR   222   11.798   4.656   12.961   1.00   0.31   1SG   1813       ATOM   1813   CG2   THR   222   9.948   3.086   12.823   1.00   0.31   1SG   1814       ATOM   1814   C   THR   222   10.513   2.475   15.569   1.00   0.31   1SG   1815       ATOM   1815   O   THR   222   11.386   1.811   16.126   1.00   0.31   1SG   1816       ATOM   1816   N   GLY   223   9.241   2.048   15.465   1.00   0.40   1SG   1817       ATOM   1817   CA   GLY   223   8.988   0.702   15.872   1.00   0.40   1SG   1818       ATOM   1818   C   GLY   223   9.829   −0.095   14.932   1.00   0.40   1SG   1819       ATOM   1819   O   GLY   223   9.714   0.042   13.715   1.00   0.40   1SG   1820       ATOM   1820   N   ILE   224   10.688   −0.967   15.485   1.00   0.69   1SG   1821       ATOM   1821   CA   ILE   224   11.634   −1.698   14.697   1.00   0.69   1SG   1822       ATOM   1822   CB   ILE   224   12.486   −2.619   15.528   1.00   0.69   1SG   1823       ATOM   1823   CG2   ILE   224   11.590   −3.778   15.993   1.00   0.69   1SG   1824       ATOM   1824   CG1   ILE   224   13.740   −3.077   14.762   1.00   0.69   1SG   1825       ATOM   1825   CD1   ILE   224   14.729   −1.949   14.476   1.00   0.69   1SG   1826       ATOM   1826   C   ILE   224   10.896   −2.519   13.693   1.00   0.69   1SG   1827       ATOM   1827   O   ILE   224   9.669   −2.496   13.617   1.00   0.69   1SG   1828       ATOM   1828   N   VAL   225   11.655   −3.268   12.876   1.00   0.69   1SG   1829       ATOM   1829   CA   VAL   225   11.085   −4.083   11.852   1.00   0.69   1SG   1830       ATOM   1830   CB   VAL   225   12.110   −4.858   11.078   1.00   0.69   1SG   1831       ATOM   1831   CG1   VAL   225   12.842   −5.801   12.047   1.00   0.69   1SG   1832       ATOM   1832   CG2   VAL   225   11.401   −5.583   9.921   1.00   0.69   1SG   1833       ATOM   1833   C   VAL   225   10.191   −5.064   12.521   1.00   0.69   1SG   1834       ATOM   1834   O   VAL   225   9.142   −5.417   11.985   1.00   0.69   1SG   1835       ATOM   1835   N   LYS   226   10.576   −5.538   13.716   1.00   0.47   1SG   1836       ATOM   1836   CA   LYS   226   9.745   −6.500   14.373   1.00   0.47   1SG   1837       ATOM   1837   CB   LYS   226   10.342   −7.033   15.685   1.00   0.47   1SG   1838       ATOM   1838   CG   LYS   226   11.598   −7.881   15.474   1.00   0.47   1SG   1839       ATOM   1839   CD   LYS   226   11.357   −9.129   14.623   1.00   0.47   1SG   1840       ATOM   1840   CE   LYS   226   12.613   −9.976   14.410   1.00   0.47   1SG   1841       ATOM   1841   NZ   LYS   226   12.292   −11.160   13.579   1.00   0.47   1SG   1842       ATOM   1842   C   LYS   226   8.439   −5.855   14.687   1.00   0.47   1SG   1843       ATOM   1843   O   LYS   226   8.384   −4.798   15.315   1.00   0.47   1SG   1844       ATOM   1844   N   ALA   227   7.339   −6.474   14.220   1.00   0.41   1SG   1845       ATOM   1845   CA   ALA   227   6.052   −5.926   14.522   1.00   0.41   1SG   1846       ATOM   1846   CB   ALA   227   4.940   −6.333   13.540   1.00   0.41   1SG   1847       ATOM   1847   C   ALA   227   5.654   −6.458   15.852   1.00   0.41   1SG   1848       ATOM   1848   O   ALA   227   5.776   −7.657   16.097   1.00   0.41   1SG   1849       ATOM   1849   N   PRO   228   5.276   −5.592   16.752   1.00   0.60   1SG   1850       ATOM   1850   CA   PRO   228   4.769   −6.131   17.982   1.00   0.60   1SG   1851       ATOM   1851   CD   PRO   228   6.136   −4.443   16.994   1.00   0.60   1SG   1852       ATOM   1852   CB   PRO   228   5.171   −5.162   19.091   1.00   0.60   1SG   1853       ATOM   1853   CG   PRO   228   6.388   −4.425   18.510   1.00   0.60   1SG   1854       ATOM   1854   C   PRO   228   3.288   −6.331   17.899   1.00   0.60   1SG   1855       ATOM   1855   O   PRO   228   2.588   −5.321   17.831   1.00   0.60   1SG   1856       ATOM   1856   N   PRO   229   2.763   −7.521   17.943   1.00   0.71   1SG   1857       ATOM   1857   CA   PRO   229   1.332   −7.594   17.975   1.00   0.71   1SG   1858       ATOM   1858   CD   PRO   229   3.332   −8.598   17.148   1.00   0.71   1SG   1859       ATOM   1859   CB   PRO   229   0.954   −8.973   17.441   1.00   0.71   1SG   1860       ATOM   1860   CG   PRO   229   2.136   −9.341   16.529   1.00   0.71   1SG   1861       ATOM   1861   C   PRO   229   0.918   −7.365   19.386   1.00   0.71   1SG   1862       ATOM   1862   O   PRO   229   1.610   −7.864   20.272   1.00   0.71   1SG   1863       ATOM   1863   N   PRO   230   −0.127   −6.634   19.642   1.00   0.69   1SG   1864       ATOM   1864   CA   PRO   230   −0.499   −6.519   21.020   1.00   0.69   1SG   1865       ATOM   1865   CD   PRO   230   −0.304   −5.374   18.936   1.00   0.69   1SG   1866       ATOM   1866   CB   PRO   230   −1.248   −5.199   21.162   1.00   0.69   1SG   1867       ATOM   1867   CG   PRO   230   −0.688   −4.345   20.012   1.00   0.69   1SG   1868       ATOM   1868   C   PRO   230   −1.283   −7.717   21.430   1.00   0.69   1SG   1869       ATOM   1869   O   PRO   230   −2.272   −8.032   20.769   1.00   0.69   1SG   1870       ATOM   1870   N   LEU   231   −0.888   −8.358   22.545   1.00   0.82   1SG   1871       ATOM   1871   CA   LEU   231   −1.555   −9.538   23.003   1.00   0.82   1SG   1872       ATOM   1872   CB   LEU   231   −0.584   −10.621   23.507   1.00   0.82   1SG   1873       ATOM   1873   CG   LEU   231   0.434   −11.043   22.423   1.00   0.82   1SG   1874       ATOM   1874   CD2   LEU   231   1.430   −9.916   22.104   1.00   0.82   1SG   1875       ATOM   1875   CD1   LEU   231   −0.276   −11.578   21.167   1.00   0.82   1SG   1876       ATOM   1876   C   LEU   231   −2.426   −9.106   24.128   1.00   0.82   1SG   1877       ATOM   1877   O   LEU   231   −2.798   −7.936   24.206   1.00   0.82   1SG   1878       ATOM   1878   N   LYS   232   −2.800   −10.045   25.018   1.00   0.92   1SG   1879       ATOM   1879   CA   LYS   232   −3.628   −9.652   26.116   1.00   0.92   1SG   1880       ATOM   1880   CB   LYS   232   −4.042   −10.820   27.031   1.00   0.92   1SG   1881       ATOM   1881   CG   LYS   232   −2.891   −11.666   27.577   1.00   0.92   1SG   1882       ATOM   1882   CD   LYS   232   −3.366   −12.743   28.555   1.00   0.92   1SG   1883       ATOM   1883   CE   LYS   232   −4.558   −13.545   28.024   1.00   0.92   1SG   1884       ATOM   1884   NZ   LYS   232   −4.235   −14.122   26.698   1.00   0.92   1SG   1885       ATOM   1885   C   LYS   232   −2.868   −8.608   26.860   1.00   0.92   1SG   1886       ATOM   1886   O   LYS   232   −1.638   −8.609   26.866   1.00   0.92   1SG   1887       ATOM   1887   N   THR   233   −3.576   −7.639   27.468   1.00   0.79   1SG   1888       ATOM   1888   CA   THR   233   −2.790   −6.599   28.047   1.00   0.79   1SG   1889       ATOM   1889   CB   THR   233   −2.806   −5.346   27.227   1.00   0.79   1SG   1890       ATOM   1890   OG1   THR   233   −1.629   −4.597   27.468   1.00   0.79   1SG   1891       ATOM   1891   CG2   THR   233   −4.033   −4.511   27.621   1.00   0.79   1SG   1892       ATOM   1892   C   THR   233   −3.298   −6.284   29.416   1.00   0.79   1SG   1893       ATOM   1893   O   THR   233   −4.498   −6.267   29.686   1.00   0.79   1SG   1894       ATOM   1894   N   PRO   234   −2.360   −6.085   30.297   1.00   0.58   1SG   1895       ATOM   1895   CA   PRO   234   −2.661   −5.675   31.639   1.00   0.58   1SG   1896       ATOM   1896   CD   PRO   234   −1.082   −6.769   30.209   1.00   0.58   1SG   1897       ATOM   1897   CB   PRO   234   −1.411   −5.975   32.469   1.00   0.58   1SG   1898       ATOM   1898   CG   PRO   234   −0.308   −6.264   31.434   1.00   0.58   1SG   1899       ATOM   1899   C   PRO   234   −3.049   −4.234   31.615   1.00   0.58   1SG   1900       ATOM   1900   O   PRO   234   −3.593   −3.744   32.602   1.00   0.58   1SG   1901       ATOM   1901   N   LEU   235   −2.754   −3.547   30.498   1.00   0.33   1SG   1902       ATOM   1902   CA   LEU   235   −3.054   −2.163   30.303   1.00   0.33   1SG   1903       ATOM   1903   CB   LEU   235   −2.532   −1.602   28.971   1.00   0.33   1SG   1904       ATOM   1904   CG   LEU   235   −1.005   −1.686   28.791   1.00   0.33   1SG   1905       ATOM   1905   CD2   LEU   235   −0.250   −1.173   30.026   1.00   0.33   1SG   1906       ATOM   1906   CD1   LEU   235   −0.573   −0.994   27.486   1.00   0.33   1SG   1907       ATOM   1907   C   LEU   235   −4.533   −2.067   30.239   1.00   0.33   1SG   1908       ATOM   1908   O   LEU   235   −5.098   −1.000   30.482   1.00   0.33   1SG   1909       ATOM   1909   N   PHE   236   −5.179   −3.212   29.933   1.00   0.17   1SG   1910       ATOM   1910   CA   PHE   236   −6.583   −3.250   29.668   1.00   0.17   1SG   1911       ATOM   1911   CB   PHE   236   −7.181   −4.654   29.503   1.00   0.17   1SG   1912       ATOM   1912   CG   PHE   236   −8.538   −4.365   28.986   1.00   0.17   1SG   1913       ATOM   1913   CD1   PHE   236   −8.698   −4.079   27.651   1.00   0.17   1SG   1914       ATOM   1914   CD2   PHE   236   −9.628   −4.329   29.824   1.00   0.17   1SG   1915       ATOM   1915   CE1   PHE   236   −9.939   −3.791   27.144   1.00   0.17   1SG   1916       ATOM   1916   CE2   PHE   236   −10.873   −4.041   29.321   1.00   0.17   1SG   1917       ATOM   1917   CZ   PHE   236   −11.032   −3.772   27.979   1.00   0.17   1SG   1918       ATOM   1918   C   PHE   236   −7.305   −2.580   30.786   1.00   0.17   1SG   1919       ATOM   1919   O   PHE   236   −8.289   −1.882   30.550   1.00   0.17   1SG   1920       ATOM   1920   N   SER   237   −6.855   −2.761   32.038   1.00   0.12   1SG   1921       ATOM   1921   CA   SER   237   −7.507   −2.031   33.084   1.00   0.12   1SG   1922       ATOM   1922   CB   SER   237   −7.842   −2.886   34.319   1.00   0.12   1SG   1923       ATOM   1923   OG   SER   237   −8.801   −3.881   33.990   1.00   0.12   1SG   1924       ATOM   1924   C   SER   237   −6.558   −0.964   33.536   1.00   0.12   1SG   1925       ATOM   1925   O   SER   237   −5.378   −1.222   33.759   1.00   0.12   1SG   1926       ATOM   1926   N   GLY   238   −7.054   0.285   33.653   1.00   0.17   1SG   1927       ATOM   1927   CA   GLY   238   −6.245   1.372   34.123   1.00   0.17   1SG   1928       ATOM   1928   C   GLY   238   −5.914   1.061   35.542   1.00   0.17   1SG   1929       ATOM   1929   O   GLY   238   −4.824   1.361   36.028   1.00   0.17   1SG   1930       ATOM   1930   N   SER   239   −6.877   0.445   36.246   1.00   0.26   1SG   1931       ATOM   1931   CA   SER   239   −6.690   0.109   37.621   1.00   0.26   1SG   1932       ATOM   1932   CB   SER   239   −7.929   −0.567   38.226   1.00   0.26   1SG   1933       ATOM   1933   OG   SER   239   −8.203   −1.774   37.531   1.00   0.26   1SG   1934       ATOM   1934   C   SER   239   −5.541   −0.846   37.721   1.00   0.26   1SG   1935       ATOM   1935   O   SER   239   −4.690   −0.710   38.599   1.00   0.26   1SG   1936       ATOM   1936   N   ALA   240   −5.475   −1.840   36.816   1.00   0.18   1SG   1937       ATOM   1937   CA   ALA   240   −4.411   −2.803   36.869   1.00   0.18   1SG   1938       ATOM   1938   CB   ALA   240   −4.550   −3.899   35.801   1.00   0.18   1SG   1939       ATOM   1939   C   ALA   240   −3.127   −2.086   36.610   1.00   0.18   1SG   1940       ATOM   1940   O   ALA   240   −2.107   −2.337   37.251   1.00   0.18   1SG   1941       ATOM   1941   N   TYR   241   −3.170   −1.150   35.650   1.00   0.15   1SG   1942       ATOM   1942   CA   TYR   241   −2.038   −0.388   35.217   1.00   0.15   1SG   1943       ATOM   1943   CB   TYR   241   −2.374   0.379   33.926   1.00   0.15   1SG   1944       ATOM   1944   CG   TYR   241   −1.202   1.177   33.480   1.00   0.15   1SG   1945       ATOM   1945   CD1   TYR   241   −0.157   0.573   32.818   1.00   0.15   1SG   1946       ATOM   1946   CD2   TYR   241   −1.170   2.531   33.700   1.00   0.15   1SG   1947       ATOM   1947   CE1   TYR   241   0.922   1.317   32.401   1.00   0.15   1SG   1948       ATOM   1948   CE2   TYR   241   −0.094   3.276   33.286   1.00   0.15   1SG   1949       ATOM   1949   CZ   TYR   241   0.949   2.668   32.636   1.00   0.15   1SG   1950       ATOM   1950   OH   TYR   241   2.052   3.435   32.212   1.00   0.15   1SG   1951       ATOM   1951   C   TYR   241   −1.683   0.588   36.290   1.00   0.15   1SG   1952       ATOM   1952   O   TYR   241   −2.530   0.982   37.088   1.00   0.15   1SG   1953       ATOM   1953   N   PHE   242   −0.391   0.978   36.334   1.00   0.40   1SG   1954       ATOM   1954   CA   PHE   242   0.087   1.915   37.306   1.00   0.40   1SG   1955       ATOM   1955   CB   PHE   242   1.594   1.748   37.559   1.00   0.40   1SG   1956       ATOM   1956   CG   PHE   242   2.016   2.744   38.577   1.00   0.40   1SG   1957       ATOM   1957   CD1   PHE   242   1.823   2.480   39.909   1.00   0.40   1SG   1958       ATOM   1958   CD2   PHE   242   2.613   3.927   38.204   1.00   0.40   1SG   1959       ATOM   1959   CE1   PHE   242   2.216   3.390   40.858   1.00   0.40   1SG   1960       ATOM   1960   CE2   PHE   242   3.006   4.840   39.150   1.00   0.40   1SG   1961       ATOM   1961   CZ   PHE   242   2.806   4.573   40.482   1.00   0.40   1SG   1962       ATOM   1962   C   PHE   242   −0.138   3.272   36.719   1.00   0.40   1SG   1963       ATOM   1963   O   PHE   242   0.762   3.877   36.137   1.00   0.40   1SG   1964       ATOM   1964   N   VAL   243   −1.367   3.787   36.891   1.00   0.58   1SG   1965       ATOM   1965   CA   VAL   243   −1.809   5.047   36.367   1.00   0.58   1SG   1966       ATOM   1966   CB   VAL   243   −3.320   5.045   36.281   1.00   0.58   1SG   1967       ATOM   1967   CG1   VAL   243   −3.858   4.641   37.655   1.00   0.58   1SG   1968       ATOM   1968   CG2   VAL   243   −3.876   6.372   35.746   1.00   0.58   1SG   1969       ATOM   1969   C   VAL   243   −1.273   6.115   37.274   1.00   0.58   1SG   1970       ATOM   1970   O   VAL   243   −0.493   5.815   38.173   1.00   0.58   1SG   1971       ATOM   1971   N   VAL   244   −1.618   7.399   37.029   1.00   0.42   1SG   1972       ATOM   1972   CA   VAL   244   −1.164   8.490   37.841   1.00   0.42   1SG   1973       ATOM   1973   CB   VAL   244   −1.595   9.851   37.384   1.00   0.42   1SG   1974       ATOM   1974   CG1   VAL   244   −1.049   10.100   35.968   1.00   0.42   1SG   1975       ATOM   1975   CG2   VAL   244   −3.118   9.964   37.541   1.00   0.42   1SG   1976       ATOM   1976   C   VAL   244   −1.743   8.296   39.203   1.00   0.42   1SG   1977       ATOM   1977   O   VAL   244   −1.120   8.645   40.205   1.00   0.42   1SG   1978       ATOM   1978   N   THR   245   −2.963   7.729   39.273   1.00   0.29   1SG   1979       ATOM   1979   CA   THR   245   −3.586   7.490   40.543   1.00   0.29   1SG   1980       ATOM   1980   CB   THR   245   −4.860   6.695   40.403   1.00   0.29   1SG   1981       ATOM   1981   OG1   THR   245   −5.795   7.389   39.588   1.00   0.29   1SG   1982       ATOM   1982   CG2   THR   245   −5.455   6.414   41.795   1.00   0.29   1SG   1983       ATOM   1983   C   THR   245   −2.633   6.639   41.310   1.00   0.29   1SG   1984       ATOM   1984   O   THR   245   −2.296   6.918   42.460   1.00   0.29   1SG   1985       ATOM   1985   N   ARG   246   −2.149   5.574   40.656   1.00   0.43   1SG   1986       ATOM   1986   CA   ARG   246   −1.167   4.731   41.254   1.00   0.43   1SG   1987       ATOM   1987   CB   ARG   246   −0.912   3.431   40.479   1.00   0.43   1SG   1988       ATOM   1988   CG   ARG   246   −1.482   2.243   41.256   1.00   0.43   1SG   1989       ATOM   1989   CD   ARG   246   −2.254   1.220   40.434   1.00   0.43   1SG   1990       ATOM   1990   NE   ARG   246   −3.630   1.775   40.353   1.00   0.43   1SG   1991       ATOM   1991   CZ   ARG   246   −4.448   1.673   41.441   1.00   0.43   1SG   1992       ATOM   1992   NH1   ARG   246   −4.017   1.019   42.560   1.00   0.43   1SG   1993       ATOM   1993   NH2   ARG   246   −5.692   2.238   41.420   1.00   0.43   1SG   1994       ATOM   1994   C   ARG   246   0.094   5.506   41.421   1.00   0.43   1SG   1995       ATOM   1995   O   ARG   246   0.866   5.252   42.342   1.00   0.43   1SG   1996       ATOM   1996   N   GLU   247   0.333   6.494   40.549   1.00   0.52   1SG   1997       ATOM   1997   CA   GLU   247   1.530   7.270   40.639   1.00   0.52   1SG   1998       ATOM   1998   CB   GLU   247   1.569   8.400   39.601   1.00   0.52   1SG   1999       ATOM   1999   CG   GLU   247   2.687   9.406   39.846   1.00   0.52   1SG   2000       ATOM   2000   CD   GLU   247   4.024   8.694   39.729   1.00   0.52   1SG   2001       ATOM   2001   OE1   GLU   247   4.241   7.705   40.477   1.00   0.52   1SG   2002       ATOM   2002   OE2   GLU   247   4.859   9.145   38.901   1.00   0.52   1SG   2003       ATOM   2003   C   GLU   247   1.569   7.870   42.001   1.00   0.52   1SG   2004       ATOM   2004   O   GLU   247   2.602   7.839   42.668   1.00   0.52   1SG   2005       ATOM   2005   N   TYR   248   0.427   8.403   42.461   1.00   0.52   1SG   2006       ATOM   2006   CA   TYR   248   0.385   8.938   43.786   1.00   0.52   1SG   2007       ATOM   2007   CB   TYR   248   −0.944   9.622   44.144   1.00   0.52   1SG   2008       ATOM   2008   CG   TYR   248   −0.875   11.024   43.656   1.00   0.52   1SG   2009       ATOM   2009   CD1   TYR   248   −1.199   11.391   42.369   1.00   0.52   1SG   2010       ATOM   2010   CD2   TYR   248   −0.463   11.991   44.534   1.00   0.52   1SG   2011       ATOM   2011   CE1   TYR   248   −1.112   12.709   41.979   1.00   0.52   1SG   2012       ATOM   2012   CE2   TYR   248   −0.373   13.305   44.153   1.00   0.52   1SG   2013       ATOM   2013   CZ   TYR   248   −0.696   13.668   42.873   1.00   0.52   1SG   2014       ATOM   2014   OH   TYR   248   −0.602   15.020   42.487   1.00   0.52   1SG   2015       ATOM   2015   C   TYR   248   0.594   7.848   44.785   1.00   0.52   1SG   2016       ATOM   2016   O   TYR   248   1.271   8.047   45.792   1.00   0.52   1SG   2017       ATOM   2017   N   VAL   249   0.016   6.660   44.537   1.00   0.38   1SG   2018       ATOM   2018   CA   VAL   249   0.079   5.610   45.509   1.00   0.38   1SG   2019       ATOM   2019   CB   VAL   249   −0.754   4.404   45.147   1.00   0.38   1SG   2020       ATOM   2020   CG1   VAL   249   0.002   3.457   44.201   1.00   0.38   1SG   2021       ATOM   2021   CG2   VAL   249   −1.193   3.727   46.447   1.00   0.38   1SG   2022       ATOM   2022   C   VAL   249   1.501   5.176   45.670   1.00   0.38   1SG   2023       ATOM   2023   O   VAL   249   1.941   4.878   46.779   1.00   0.38   1SG   2024       ATOM   2024   N   GLY   250   2.270   5.156   44.562   1.00   0.18   1SG   2025       ATOM   2025   CA   GLY   250   3.620   4.673   44.609   1.00   0.18   1SG   2026       ATOM   2026   C   GLY   250   4.419   5.521   45.544   1.00   0.18   1SG   2027       ATOM   2027   O   GLY   250   4.193   6.723   45.676   1.00   0.18   1SG   2028       ATOM   2028   N   TYR   251   5.403   4.891   46.211   1.00   0.20   1SG   2029       ATOM   2029   CA   TYR   251   6.227   5.617   47.121   1.00   0.20   1SG   2030       ATOM   2030   CB   TYR   251   7.021   4.733   48.101   1.00   0.20   1SG   2031       ATOM   2031   CG   TYR   251   7.868   3.770   47.333   1.00   0.20   1SG   2032       ATOM   2032   CD1   TYR   251   9.062   4.155   46.760   1.00   0.20   1SG   2033       ATOM   2033   CD2   TYR   251   7.463   2.460   47.209   1.00   0.20   1SG   2034       ATOM   2034   CE1   TYR   251   9.830   3.249   46.064   1.00   0.20   1SG   2035       ATOM   2035   CE2   TYR   251   8.226   1.551   46.516   1.00   0.20   1SG   2036       ATOM   2036   CZ   TYR   251   9.409   1.945   45.940   1.00   0.20   1SG   2037       ATOM   2037   OH   TYR   251   10.190   1.008   45.230   1.00   0.20   1SG   2038       ATOM   2038   C   TYR   251   7.204   6.398   46.315   1.00   0.20   1SG   2039       ATOM   2039   O   TYR   251   7.416   6.125   45.134   1.00   0.20   1SG   2040       ATOM   2040   N   VAL   252   7.810   7.422   46.937   1.00   0.48   1SG   2041       ATOM   2041   CA   VAL   252   8.792   8.178   46.232   1.00   0.48   1SG   2042       ATOM   2042   CB   VAL   252   8.731   9.663   46.420   1.00   0.48   1SG   2043       ATOM   2043   CG1   VAL   252   7.536   10.219   45.644   1.00   0.48   1SG   2044       ATOM   2044   CG2   VAL   252   8.664   9.943   47.928   1.00   0.48   1SG   2045       ATOM   2045   C   VAL   252   10.130   7.747   46.707   1.00   0.48   1SG   2046       ATOM   2046   O   VAL   252   10.310   7.358   47.859   1.00   0.48   1SG   2047       ATOM   2047   N   LEU   253   11.095   7.775   45.776   1.00   0.72   1SG   2048       ATOM   2048   CA   LEU   253   12.455   7.422   46.060   1.00   0.72   1SG   2049       ATOM   2049   CB   LEU   253   13.021   6.225   45.268   1.00   0.72   1SG   2050       ATOM   2050   CG   LEU   253   12.799   4.834   45.866   1.00   0.72   1SG   2051       ATOM   2051   CD2   LEU   253   13.381   4.768   47.288   1.00   0.72   1SG   2052       ATOM   2052   CD1   LEU   253   13.416   3.755   44.965   1.00   0.72   1SG   2053       ATOM   2053   C   LEU   253   13.310   8.552   45.631   1.00   0.72   1SG   2054       ATOM   2054   O   LEU   253   12.906   9.407   44.847   1.00   0.72   1SG   2055       ATOM   2055   N   GLU   254   14.544   8.565   46.156   1.00   0.57   1SG   2056       ATOM   2056   CA   GLU   254   15.482   9.570   45.790   1.00   0.57   1SG   2057       ATOM   2057   CB   GLU   254   16.819   9.453   46.543   1.00   0.57   1SG   2058       ATOM   2058   CG   GLU   254   17.747   10.651   46.348   1.00   0.57   1SG   2059       ATOM   2059   CD   GLU   254   17.251   11.777   47.241   1.00   0.57   1SG   2060       ATOM   2060   OE1   GLU   254   17.333   11.621   48.489   1.00   0.57   1SG   2061       ATOM   2061   OE2   GLU   254   16.781   12.807   46.688   1.00   0.57   1SG   2062       ATOM   2062   C   GLU   254   15.759   9.377   44.336   1.00   0.57   1SG   2063       ATOM   2063   O   GLU   254   15.736   8.254   43.834   1.00   0.57   1SG   2064       ATOM   2064   N   ASN   255   16.007   10.492   43.620   1.00   0.30   1SG   2065       ATOM   2065   CA   ASN   255   16.291   10.430   42.219   1.00   0.30   1SG   2066       ATOM   2066   CB   ASN   255   16.552   11.817   41.598   1.00   0.30   1SG   2067       ATOM   2067   CG   ASN   255   17.698   12.521   42.309   1.00   0.30   1SG   2068       ATOM   2068   OD1   ASN   255   17.786   12.505   43.536   1.00   0.30   1SG   2069       ATOM   2069   ND2   ASN   255   18.605   13.156   41.519   1.00   0.30   1SG   2070       ATOM   2070   C   ASN   255   17.537   9.644   42.020   1.00   0.30   1SG   2071       ATOM   2071   O   ASN   255   17.622   8.802   41.127   1.00   0.30   1SG   2072       ATOM   2072   N   GLU   256   18.535   9.893   42.880   1.00   0.32   1SG   2073       ATOM   2073   CA   GLU   256   19.807   9.259   42.740   1.00   0.32   1SG   2074       ATOM   2074   CB   GLU   256   20.817   9.710   43.807   1.00   0.32   1SG   2075       ATOM   2075   CG   GLU   256   22.235   9.205   43.544   1.00   0.32   1SG   2076       ATOM   2076   CD   GLU   256   22.770   9.959   42.335   1.00   0.32   1SG   2077       ATOM   2077   OE1   GLU   256   22.025   10.824   41.802   1.00   0.32   1SG   2078       ATOM   2078   OE2   GLU   256   23.929   9.680   41.926   1.00   0.32   1SG   2079       ATOM   2079   C   GLU   256   19.605   7.792   42.895   1.00   0.32   1SG   2080       ATOM   2080   O   GLU   256   20.233   6.988   42.207   1.00   0.32   1SG   2081       ATOM   2081   N   ASN   257   18.692   7.411   43.801   1.00   0.40   1SG   2082       ATOM   2082   CA   ASN   257   18.471   6.026   44.082   1.00   0.40   1SG   2083       ATOM   2083   CB   ASN   257   17.303   5.842   45.068   1.00   0.40   1SG   2084       ATOM   2084   CG   ASN   257   17.420   4.465   45.677   1.00   0.40   1SG   2085       ATOM   2085   OD1   ASN   257   16.438   3.774   45.939   1.00   0.40   1SG   2086       ATOM   2086   ND2   ASN   257   18.690   4.061   45.928   1.00   0.40   1SG   2087       ATOM   2087   C   ASN   257   18.089   5.346   42.807   1.00   0.40   1SG   2088       ATOM   2088   O   ASN   257   18.667   4.324   42.438   1.00   0.40   1SG   2089       ATOM   2089   N   ILE   258   17.104   5.911   42.087   1.00   0.45   1SG   2090       ATOM   2090   CA   ILE   258   16.661   5.296   40.872   1.00   0.45   1SG   2091       ATOM   2091   CB   ILE   258   15.361   5.859   40.361   1.00   0.45   1SG   2092       ATOM   2092   CG2   ILE   258   14.310   5.630   41.460   1.00   0.45   1SG   2093       ATOM   2093   CG1   ILE   258   15.482   7.330   39.937   1.00   0.45   1SG   2094       ATOM   2094   CD1   ILE   258   16.077   7.498   38.542   1.00   0.45   1SG   2095       ATOM   2095   C   ILE   258   17.738   5.449   39.848   1.00   0.45   1SG   2096       ATOM   2096   O   ILE   258   17.936   4.578   39.002   1.00   0.45   1SG   2097       ATOM   2097   N   GLN   259   18.482   6.567   39.929   1.00   0.67   1SG   2098       ATOM   2098   CA   GLN   259   19.499   6.889   38.973   1.00   0.67   1SG   2099       ATOM   2099   CB   GLN   259   20.229   8.203   39.311   1.00   0.67   1SG   2100       ATOM   2100   CG   GLN   259   21.328   8.586   38.315   1.00   0.67   1SG   2101       ATOM   2101   CD   GLN   259   22.607   7.855   38.701   1.00   0.67   1SG   2102       ATOM   2102   OE1   GLN   259   23.529   7.728   37.898   1.00   0.67   1SG   2103       ATOM   2103   NE2   GLN   259   22.672   7.369   39.970   1.00   0.67   1SG   2104       ATOM   2104   C   GLN   259   20.508   5.793   38.942   1.00   0.67   1SG   2105       ATOM   2105   O   GLN   259   20.971   5.407   37.870   1.00   0.67   1SG   2106       ATOM   2106   N   LYS   260   20.874   5.228   40.105   1.00   0.99   1SG   2107       ATOM   2107   CA   LYS   260   21.880   4.215   40.006   1.00   0.99   1SG   2108       ATOM   2108   CB   LYS   260   22.636   3.893   41.302   1.00   0.99   1SG   2109       ATOM   2109   CG   LYS   260   21.860   3.165   42.387   1.00   0.99   1SG   2110       ATOM   2110   CD   LYS   260   22.825   2.562   43.402   1.00   0.99   1SG   2111       ATOM   2111   CE   LYS   260   23.628   1.393   42.832   1.00   0.99   1SG   2112       ATOM   2112   NZ   LYS   260   22.761   0.201   42.699   1.00   0.99   1SG   2113       ATOM   2113   C   LYS   260   21.268   2.987   39.424   1.00   0.99   1SG   2114       ATOM   2114   O   LYS   260   20.320   3.076   38.646   1.00   0.99   1SG   2115       ATOM   2115   N   LEU   261   21.836   1.804   39.731   1.00   0.94   1SG   2116       ATOM   2116   CA   LEU   261   21.323   0.613   39.121   1.00   0.94   1SG   2117       ATOM   2117   CB   LEU   261   22.257   −0.603   39.245   1.00   0.94   1SG   2118       ATOM   2118   CG   LEU   261   23.615   −0.413   38.553   1.00   0.94   1SG   2119       ATOM   2119   CD2   LEU   261   24.399   0.738   39.198   1.00   0.94   1SG   2120       ATOM   2120   CD1   LEU   261   23.458   −0.263   37.032   1.00   0.94   1SG   2121       ATOM   2121   C   LEU   261   20.059   0.232   39.806   1.00   0.94   1SG   2122       ATOM   2122   O   LEU   261   20.019   −0.777   40.510   1.00   0.94   1SG   2123       ATOM   2123   N   MET   262   19.000   1.033   39.578   1.00   0.49   1SG   2124       ATOM   2124   CA   MET   262   17.680   0.813   40.089   1.00   0.49   1SG   2125       ATOM   2125   CB   MET   262   16.916   −0.293   39.340   1.00   0.49   1SG   2126       ATOM   2126   CG   MET   262   16.629   0.001   37.868   1.00   0.49   1SG   2127       ATOM   2127   SD   MET   262   15.727   −1.334   37.022   1.00   0.49   1SG   2128       ATOM   2128   CE   MET   262   15.701   −0.528   35.396   1.00   0.49   1SG   2129       ATOM   2129   C   MET   262   17.764   0.372   41.510   1.00   0.49   1SG   2130       ATOM   2130   O   MET   262   17.274   −0.707   41.835   1.00   0.49   1SG   2131       ATOM   2131   N   GLU   263   18.389   1.165   42.403   −1.00   0.27   1SG   2132       ATOM   2132   CA   GLU   263   18.418   0.669   43.746   1.00   0.27   1SG   2133       ATOM   2133   CB   GLU   263   19.205   1.491   44.777   1.00   0.27   1SG   2134       ATOM   2134   CG   GLU   263   20.688   1.148   44.836   1.00   0.27   1SG   2135       ATOM   2135   CD   GLU   263   21.318   1.975   45.948   1.00   0.27   1SG   2136       ATOM   2136   OE1   GLU   263   21.214   3.228   45.891   1.00   0.27   1SG   2137       ATOM   2137   OE2   GLU   263   21.908   1.361   46.877   1.00   0.27   1SG   2138       ATOM   2138   C   GLU   26.3   17.017   0.590   44.230   1.00   0.27   1SG   2139       ATOM   2139   O   GLU   263   16.144   1.309   43.746   1.00   0.27   1SG   2140       ATOM   2140   N   TRP   264   16.785   −0.314   45.201   1.00   0.25   1SG   2141       ATOM   2141   CA   TRP   264   15.470   −0.550   45.717   1.00   0.25   1SG   2142       ATOM   2142   CB   TRP   264   14.950   0.550   46.660   1.00   0.25   1SG   2143       ATOM   2143   CG   TRP   264   15.592   0.509   48.029   1.00   0.25   1SG   2144       ATOM   2144   CD2   TRP   264   16.800   1.195   48.396   1.00   0.25   1SG   2145       ATOM   2145   CD1   TRP   264   15.180   −0.166   49.140   1.00   0.25   1SG   2146       ATOM   2146   NE1   TRP   264   16.059   0.048   50.174   1.00   0.25   1SG   2147       ATOM   2147   CE2   TRP   264   17.061   0.885   49.732   1.00   0.25   1SG   2148       ATOM   2148   CE3   TRP   264   17.626   2.014   47.682   1.00   0.25   1SG   2149       ATOM   2149   CZ2   TRP   264   18.154   1.390   50.377   1.00   0.25   1SG   2150       ATOM   2150   CZ3   TRP   264   18.727   2.520   48.339   1.00   0.25   1SG   2151       ATOM   2151   CH2   TRP   264   18.988   2.215   49.658   1.00   0.25   1SG   2152       ATOM   2152   C   TRP   264   14.528   −0.737   44.569   1.00   0.25   1SG   2153       ATOM   2153   O   TRP   264   13.553   −0.011   44.399   1.00   0.25   1SG   2154       ATOM   2154   N   ALA   265   14.818   −1.775   43.775   1.00   0.35   1SG   2155       ATOM   2155   CA   ALA   265   14.170   −2.213   42.573   1.00   0.35   1SG   2156       ATOM   2156   CB   ALA   265   14.966   −3.299   41.830   1.00   0.35   1SG   2157       ATOM   2157   C   ALA   265   12.826   −2.788   42.889   1.00   0.35   1SG   2158       ATOM   2158   O   ALA   265   12.186   −3.356   42.006   1.00   0.35   1SG   2159       ATOM   2159   N   GLN   266   12.398   −2.720   44.167   1.00   0.50   1SG   2160       ATOM   2160   CA   GLN   266   11.230   −3.422   44.627   1.00   0.50   1SG   2161       ATOM   2161   CB   GLN   266   10.734   −2.957   46.009   1.00   0.50   1SG   2162       ATOM   2162   CG   GLN   266   11.710   −3.212   47.157   1.00   0.50   1SG   2163       ATOM   2163   CD   GLN   266   12.785   −2.143   47.091   1.00   0.50   1SG   2164       ATOM   2164   OE1   GLN   266   12.507   −0.951   46.966   1.00   0.50   1SG   2165       ATOM   2165   NE2   GLN   266   14.066   −2.583   47.171   1.00   0.50   1SG   2166       ATOM   2166   C   GLN   266   10.054   −3.254   43.714   1.00   0.50   1SG   2167       ATOM   2167   O   GLN   266   9.481   −4.256   43.288   1.00   0.50   1SG   2168       ATOM   2168   N   ASP   267   9.651   −2.023   43.351   1.00   0.42   1SG   2169       ATOM   2169   CA   ASP   267   8.468   −1.986   42.537   1.00   0.42   1SG   2170       ATOM   2170   CB   ASP   267   7.169   −2.092   43.358   1.00   0.42   1SG   2171       ATOM   2171   CG   ASP   267   6.034   −2.521   42.433   1.00   0.42   1SG   2172       ATOM   2172   OD1   ASP   267   6.330   −3.082   41.344   1.00   0.42   1SG   2173       ATOM   2173   OD2   ASP   267   4.855   −2.295   42.811   1.00   0.42   1SG   2174       ATOM   2174   C   ASP   267   8.441   −0.688   41.791   1.00   0.42   1SG   2175       ATOM   2175   O   ASP   267   9.467   −0.223   41.300   1.00   0.42   1SG   2176       ATOM   2176   N   THR   268   7.235   −0.096   41.645   1.00   0.26   1SG   2177       ATOM   2177   CA   THR   268   7.081   1.142   40.942   1.00   0.26   1SG   2178       ATOM   2178   CB   THR   268   5.651   1.483   40.638   1.00   0.26   1SG   2179       ATOM   2179   OG1   THR   268   5.062   0.459   39.849   1.00   0.26   1SG   2180       ATOM   2180   CG2   THR   268   5.616   2.815   39.870   1.00   0.26   1SG   2181       ATOM   2181   C   THR   268   7.643   2.227   41.799   1.00   0.26   1SG   2182       ATOM   2182   O   THR   268   7.713   2.101   43.021   1.00   0.26   1SG   2183       ATOM   2183   N   TYR   269   8.083   3.325   41.156   1.00   0.20   1SG   2184       ATOM   2184   CA   TYR   269   8.705   4.404   41.856   1.00   0.20   1SG   2185       ATOM   2185   CB   TYR   269   10.238   4.287   41.796   1.00   0.20   1SG   2186       ATOM   2186   CG   TYR   269   10.879   5.621   41.871   1.00   0.20   1SG   2187       ATOM   2187   CD1   TYR   269   11.060   6.315   43.043   1.00   0.20   1SG   2188       ATOM   2188   CD2   TYR   269   11.300   6.184   40.697   1.00   0.20   1SG   2189       ATOM   2189   CE1   TYR   269   11.667   7.550   43.020   1.00   0.20   1SG   2190       ATOM   2190   CE2   TYR   269   11.904   7.411   40.675   1.00   0.20   1SG   2191       ATOM   2191   CZ   TYR   269   12.093   8.098   41.841   1.00   0.20   1SG   2192       ATOM   2192   OH   TYR   269   12.717   9.361   41.823   1.00   0.20   1SG   2193       ATOM   2193   C   TYR   269   8.228   5.699   41.284   1.00   0.20   1SG   2194       ATOM   2194   O   TYR   269   7.906   5.791   40.101   1.00   0.20   1SG   2195       ATOM   2195   N   SER   270   8.123   6.734   42.143   1.00   0.36   1SG   2196       ATOM   2196   CA   SER   270   7.684   8.014   41.676   1.00   0.36   1SG   2197       ATOM   2197   CB   SER   270   6.346   8.460   42.290   1.00   0.36   1SG   2198       ATOM   2198   OG   SER   270   6.459   8.551   43.701   1.00   0.36   1SG   2199       ATOM   2199   C   SER   270   8.725   9.015   42.066   1.00   0.36   1SG   2200       ATOM   2200   O   SER   270   9.122   9.096   43.228   1.00   0.36   1SG   2201       ATOM   2201   N   PRO   271   9.215   9.747   41.102   1.00   0.61   1SG   2202       ATOM   2202   CA   PRO   271   10.203   10.752   41.397   1.00   0.61   1SG   2203       ATOM   2203   CD   PRO   271   9.383   9.190   39.770   1.00   0.61   1SG   2204       ATOM   2204   CB   PRO   271   10.911   11.053   40.079   1.00   0.61   1SG   2205       ATOM   2205   CG   PRO   271   10.701   9.781   39.241   1.00   0.61   1SG   2206       ATOM   2206   C   PRO   271   9.594   11.991   41.997   1.00   0.61   1SG   2207       ATOM   2207   O   PRO   271   8.908   12.708   41.273   1.00   0.61   1SG   2208       ATOM   2208   N   ASP   272   9.820   12.231   43.306   1.00   0.68   1SG   2209       ATOM   2209   CA   ASP   272   9.438   13.357   44.125   1.00   0.68   1SG   2210       ATOM   2210   CB   ASP   272   8.961   12.967   45.533   1.00   0.68   1SG   2211       ATOM   2211   CG   ASP   272   8.156   14.138   46.093   1.00   0.68   1SG   2212       ATOM   2212   OD1   ASP   272   7.935   15.127   45.341   1.00   0.68   1SG   2213       ATOM   2213   OD2   ASP   272   7.747   14.054   47.282   1.00   0.68   1SG   2214       ATOM   2214   C   ASP   272   10.552   14.346   44.280   1.00   0.68   1SG   2215       ATOM   2215   O   ASP   272   10.451   15.256   45.097   1.00   0.68   1SG   2216       ATOM   2216   N   GLU   273   11.674   14.152   43.569   1.00   0.72   1SG   2217       ATOM   2217   CA   GLU   273   12.932   14.848   43.702   1.00   0.72   1SG   2218       ATOM   2218   CB   GLU   273   14.025   14.334   42.783   1.00   0.72   1SG   2219       ATOM   2219   CG   GLU   273   14.331   12.898   43.133   1.00   0.72   1SG   2220       ATOM   2220   CD   GLU   273   13.323   12.063   42.374   1.00   0.72   1SG   2221       ATOM   2221   OE1   GLU   273   13.500   11.882   41.139   1.00   0.72   1SG   2222       ATOM   2222   OE2   GLU   273   12.348   11.608   43.025   1.00   0.72   1SG   2223       ATOM   2223   C   GLU   273   12.818   16.317   43.461   1.00   0.72   1SG   2224       ATOM   2224   O   GLU   273   13.826   17.003   43.305   1.00   0.72   1SG   2225       ATOM   2225   N   PHE   274   11.579   16.776   43.303   1.00   0.66   1SG   2226       ATOM   2226   CA   PHE   274   11.067   18.093   43.120   1.00   0.66   1SG   2227       ATOM   2227   CB   PHE   274   9.607   18.029   42.656   1.00   0.66   1SG   2228       ATOM   2228   CG   PHE   274   9.257   19.324   42.024   1.00   0.66   1SG   2229       ATOM   2229   CD1   PHE   274   10.121   19.916   41.134   1.00   0.66   1SG   2230       ATOM   2230   CD2   PHE   274   8.039   19.906   42.256   1.00   0.66   1SG   2231       ATOM   2231   CE1   PHE   274   9.801   21.103   40.522   1.00   0.66   1SG   2232       ATOM   2232   CE2   PHE   274   7.717   21.089   41.642   1.00   0.66   1SG   2233       ATOM   2233   CZ   PHE   274   8.595   21.696   40.778   1.00   0.66   1SG   2234       ATOM   2234   C   PHE   274   11.209   18.811   44.441   1.00   0.66   1SG   2235       ATOM   2235   O   PHE   274   10.435   19.712   44.749   1.00   0.66   1SG   2236       ATOM   2236   N   LEU   275   12.134   18.337   45.309   1.00   0.55   1SG   2237       ATOM   2237   CA   LEU   275   12.300   18.742   46.685   1.00   0.55   1SG   2238       ATOM   2238   CB   LEU   275   13.623   18.289   47.333   1.00   0.55   1SG   2239       ATOM   2239   CG   LEU   275   13.851   16.770   47.402   1.00   0.55   1SG   2240       ATOM   2240   CD2   LEU   275   14.223   16.189   46.035   1.00   0.55   1SG   2241       ATOM   2241   CD1   LEU   275   12.690   16.051   48.107   1.00   0.55   1SG   2242       ATOM   2242   C   LEU   275   12.295   20.228   46.879   1.00   0.55   1SG   2243       ATOM   2243   O   LEU   275   11.566   20.714   47.743   1.00   0.55   1SG   2244       ATOM   2244   N   TRP   276   13.067   21.021   46.109   1.00   0.38   1SG   2245       ATOM   2245   CA   TRP   276   13.015   22.444   46.336   1.00   0.38   1SG   2246       ATOM   2246   CB   TRP   276   14.011   23.242   45.463   1.00   0.38   1SG   2247       ATOM   2247   CG   TRP   276   14.053   24.738   45.671   1.00   0.38   1SG   2248       ATOM   2248   CD2   TRP   276   14.471   25.624   44.561   1.00   0.38   1SG   2249       ATOM   2249   CD1   TRP   276   13.736   25.427   46.815   1.00   0.38   1SG   2250       ATOM   2250   NE1   TRP   276   13.907   26.720   46.576   1.00   0.38   1SG   2251       ATOM   2251   CE2   TRP   276   14.318   26.703   45.297   1.00   0.38   1SG   2252       ATOM   2252   CE3   TRP   276   14.707   27.042   44.067   1.00   0.38   1SG   2253       ATOM   2253   CZ2   TRP   276   14.652   27.457   44.347   1.00   0.38   1SG   2254       ATOM   2254   CZ3   TRP   276   15.161   27.406   42.752   1.00   0.38   1SG   2255       ATOM   2255   CH2   TRP   276   14.924   26.377   43.387   1.00   0.38   1SG   2256       ATOM   2256   C   TRP   276   11.615   22.874   46.011   1.00   0.38   1SG   2257       ATOM   2257   O   TRP   276   10.795   22.069   45.573   1.00   0.38   1SG   2258       ATOM   2258   N   ALA   277   11.282   24.158   46.242   1.00   0.23   1SG   2259       ATOM   2259   CA   ALA   277   9.945   24.589   45.961   1.00   0.23   1SG   2260       ATOM   2260   CB   ALA   277   9.717   26.091   46.201   1.00   0.23   1SG   2261       ATOM   2261   C   ALA   277   9.704   24.315   44.517   1.00   0.23   1SG   2262       ATOM   2262   O   ALA   277   10.659   24.260   43.741   1.00   0.23   1SG   2263       ATOM   2263   N   THR   278   8.425   24.057   44.159   1.00   0.46   1SG   2264       ATOM   2264   CA   THR   278   8.074   23.773   42.800   1.00   0.46   1SG   2265       ATOM   2265   CB   THR   278   6.597   23.756   42.549   1.00   0.46   1SG   2266       ATOM   2266   OG1   THR   278   6.001   22.692   43.271   1.00   0.46   1SG   2267       ATOM   2267   CG2   THR   278   6.327   23.614   41.042   1.00   0.46   1SG   2268       ATOM   2268   C   THR   278   8.659   24.867   42.005   1.00   0.46   1SG   2269       ATOM   2269   O   THR   278   8.231   26.018   42.047   1.00   0.46   1SG   2270       ATOM   2270   N   ILE   279   9.698   24.493   41.263   1.00   0.71   1SG   2271       ATOM   2271   CA   ILE   279   10.490   25.450   40.588   1.00   0.71   1SG   2272       ATOM   2272   CB   ILE   279   11.700   25.655   41.459   1.00   0.71   1SG   2273       ATOM   2273   CG2   ILE   279   12.466   24.329   41.503   1.00   0.71   1SG   2274       ATOM   2274   CD1   ILE   279   12.543   26.852   41.074   1.00   0.71   1SG   2275       ATOM   2275   CD1   ILE   279   13.273   26.616   39.786   1.00   0.71   1SG   2276       ATOM   2276   C   ILE   279   10.774   24.798   39.281   1.00   0.71   1SG   2277       ATOM   2277   O   ILE   279   10.537   23.603   39.158   1.00   0.71   1SG   2278       ATOM   2278   N   GLN   280   11.162   25.555   38.237   1.00   0.49   1SG   2279       ATOM   2279   CA   GLN   280   11.444   24.911   36.985   1.00   0.49   1SG   2280       ATOM   2280   CB   GLN   280   11.457   25.861   35.776   1.00   0.49   1SG   2281       ATOM   2281   CG   GLN   280   10.062   26.392   35.438   1.00   0.49   1SG   2282       ATOM   2282   CD   GLN   280   10.101   26.998   34.043   1.00   0.49   1SG   2283       ATOM   2283   OE1   GLN   280   10.733   26.454   33.139   1.00   0.49   1SG   2284       ATOM   2284   NE2   GLN   280   9.405   28.152   33.859   1.00   0.49   1SG   2285       ATOM   2285   C   GLN   280   12.752   24.180   37.041   1.00   0.49   1SG   2286       ATOM   2286   O   GLN   280   12.895   23.112   36.453   1.00   0.49   1SG   2287       ATOM   2287   N   ARG   281   13.750   24.734   37.754   1.00   0.36   1SG   2288       ATOM   2288   CA   ARG   281   15.068   24.165   37.769   1.00   0.36   1SG   2289       ATOM   2289   CB   ARG   281   16.086   24.971   38.594   1.00   0.36   1SG   2290       ATOM   2290   CG   ARG   281   15.755   25.054   40.085   1.00   0.36   1SG   2291       ATOM   2291   CD   ARG   281   16.842   25.748   40.908   1.00   0.36   1SG   2292       ATOM   2292   NE   ARG   281   18.055   24.884   40.855   1.00   0.36   1SG   2293       ATOM   2293   CZ   ARG   281   19.281   25.406   41.151   1.00   0.36   1SG   2294       ATOM   2294   NH1   ARG   281   19.398   26.721   41.497   1.00   0.36   1SG   2295       ATOM   2295   NH2   ARG   281   20.392   24.613   41.100   1.00   0.36   1SG   2296       ATOM   2296   C   ARG   281   15.056   22.787   38.346   1.00   0.36   1SG   2297       ATOM   2297   O   ARG   281   15.665   21.880   37.782   1.00   0.36   1SG   2298       ATOM   2298   N   ILE   282   14.353   22.577   39.473   1.00   0.39   1SG   2299       ATOM   2299   CA   ILE   282   14.382   21.280   40.097   1.00   0.39   1SG   2300       ATOM   2300   CB   ILE   282   13.364   21.112   41.182   1.00   0.39   1SG   2301       ATOM   2301   CG2   ILE   282   13.147   19.610   41.370   1.00   0.39   1SG   2302       ATOM   2302   CG1   ILE   282   13.698   21.839   42.479   1.00   0.39   1SG   2303       ATOM   2303   CD1   ILE   282   12.511   21.747   43.435   1.00   0.39   1SG   2304       ATOM   2304   C   ILE   282   13.993   20.190   39.153   1.00   0.39   1SG   2305       ATOM   2305   O   ILE   282   14.838   19.361   38.836   1.00   0.39   1SG   2306       ATOM   2306   N   PRO   283   12.780   20.151   38.662   1.00   0.35   1SG   2307       ATOM   2307   CA   PRO   283   12.326   19.056   37.861   1.00   0.35   1SG   2308       ATOM   2308   CD   PRO   283   11.977   21.328   38.433   1.00   0.35   1SG   2309       ATOM   2309   CB   PRO   283   10.904   19.413   37.438   1.00   0.35   1SG   2310       ATOM   2310   CG   PRO   283   10.957   20.945   37.351   1.00   0.35   1SG   2311       ATOM   2311   C   PRO   283   13.221   18.925   36.681   1.00   0.35   1SG   2312       ATOM   2312   O   PRO   283   13.335   17.822   36.155   1.00   0.35   1SG   2313       ATOM   2313   N   GLU   284   13.842   20.030   36.228   1.00   0.36   1SG   2314       ATOM   2314   CA   GLU   284   14.727   19.900   35.112   1.00   0.36   1SG   2315       ATOM   2315   CB   GLU   284   15.290   21.232   34.582   1.00   0.36   1SG   2316       ATOM   2316   CG   GLU   284   14.461   21.875   33.463   1.00   0.36   1SG   2317       ATOM   2317   CD   GLU   284   13.033   22.093   33.921   1.00   0.36   1SG   2318       ATOM   2318   OE1   GLU   284   12.383   21.094   34.328   1.00   0.36   1SG   2319       ATOM   2319   OE2   GLU   284   12.570   23.263   33.874   1.00   0.36   1SG   2320       ATOM   2320   C   GLU   284   15.880   19.030   35.488   1.00   0.36   1SG   2321       ATOM   2321   O   GLU   284   16.251   18.138   34.727   1.00   0.36   1SG   2322       ATOM   2322   N   VAL   285   16.487   19.255   36.670   1.00   0.31   1SG   2323       ATOM   2323   CA   VAL   285   17.622   18.447   37.000   1.00   0.31   1SG   2324       ATOM   2324   CB   VAL   285   18.465   19.004   38.125   1.00   0.31   1SG   2325       ATOM   2325   CG1   VAL   285   19.364   20.088   37.504   1.00   0.31   1SG   2326       ATOM   2326   CG2   VAL   285   17.569   19.658   39.194   1.00   0.31   1SG   2327       ATOM   2327   C   VAL   285   17.253   16.993   37.148   1.00   0.31   1SG   2328       ATOM   2328   O   VAL   285   17.895   16.173   36.492   1.00   0.31   1SG   2329       ATOM   2329   N   PRO   286   16.275   16.573   37.913   1.00   0.23   1SG   2330       ATOM   2330   CA   PRO   286   15.967   15.178   37.826   1.00   0.23   1SG   2331       ATOM   2331   CD   PRO   286   16.224   16.978   39.312   1.00   0.23   1SG   2332       ATOM   2332   CB   PRO   286   15.180   14.813   39.082   1.00   0.23   1SG   2333       ATOM   2333   CG   PRO   286   15.765   15.762   40.131   1.00   0.23   1SG   2334       ATOM   2334   C   PRO   286   15.301   14.784   36.556   1.00   0.23   1SG   2335       ATOM   2335   O   PRO   286   15.158   13.592   36.327   1.00   0.23   1SG   2336       ATOM   2336   N   GLY   287   14.806   15.710   35.730   1.00   0.23   1SG   2337       ATOM   2337   CA   GLY   287   14.257   15.214   34.503   1.00   0.23   1SG   2338       ATOM   2338   C   GLY   287   15.415   14.710   33.711   1.00   0.23   1SG   2339       ATOM   2339   O   GLY   287   15.377   13.652   33.085   1.00   0.23   1SG   2340       ATOM   2340   N   SER   288   16.494   15.504   33.758   1.00   0.47   1SG   2341       ATOM   2341   CA   SER   288   17.710   15.296   33.041   1.00   0.47   1SG   2342       ATOM   2342   CB   SER   288   18.679   16.465   33.262   1.00   0.47   1SG   2343       ATOM   2343   OG   SER   288   19.951   16.146   32.728   1.00   0.47   1SG   2344       ATOM   2344   C   SER   288   18.404   14.058   33.506   1.00   0.47   1SG   2345       ATOM   2345   O   SER   288   18.964   13.331   32.687   1.00   0.47   1SG   2346       ATOM   2346   N   PHE   289   18.408   13.765   34.824   1.00   0.65   1SG   2347       ATOM   2347   CA   PHE   289   19.240   12.649   35.165   1.00   0.65   1SG   2348       ATOM   2348   CB   PHE   289   19.699   12.536   36.648   1.00   0.65   1SG   2349       ATOM   2349   CG   PHE   289   18.633   11.930   37.452   1.00   0.65   1SG   2350       ATOM   2350   CD1   PHE   289   17.603   12.684   37.954   1.00   0.65   1SG   2351       ATOM   2351   CD2   PHE   289   18.656   10.573   37.659   1.00   0.65   1SG   2352       ATOM   2352   CE1   PHE   289   16.603   12.079   38.671   1.00   0.65   1SG   2353       ATOM   2353   CE2   PHE   289   17.661   9.968   38.377   1.00   0.65   1SG   2354       ATOM   2354   CZ   PHE   289   16.632   10.720   38.881   1.00   0.65   1SG   2355       ATOM   2355   C   PHE   289   18.687   11.366   34.576   1.00   0.65   1SG   2356       ATOM   2356   O   PHE   289   19.505   10.550   34.156   1.00   0.65   1SG   2357       ATOM   2357   N   PRO   290   17.398   11.073   34.480   1.00   0.46   1SG   2358       ATOM   2358   CA   PRO   290   17.036   9.887   33.766   1.00   0.46   1SG   2359       ATOM   2359   CD   PRO   290   16.448   11.271   35.548   1.00   0.46   1SG   2360       ATOM   2360   CB   PRO   290   15.679   9.406   34.282   1.00   0.46   1SG   2361       ATOM   2361   CG   PRO   290   15.158   10.573   35.116   1.00   0.46   1SG   2362       ATOM   2362   C   PRO   290   17.032   10.139   32.296   1.00   0.46   1SG   2363       ATOM   2363   O   PRO   290   16.719   9.207   31.562   1.00   0.46   1SG   2364       ATOM   2364   N   SER   291   17.385   11.365   31.855   1.00   0.24   1SG   2365       ATOM   2365   CA   SER   291   17.392   11.766   30.471   1.00   0.24   1SG   2366       ATOM   2366   CB   SER   291   18.290   10.920   29.540   1.00   0.24   1SG   2367       ATOM   2367   OG   SER   291   17.700   9.666   29.234   1.00   0.24   1SG   2368       ATOM   2368   C   SER   291   16.001   11.796   29.923   1.00   0.24   1SG   2369       ATOM   2369   O   SER   291   15.732   11.300   28.830   1.00   0.24   1SG   2370       ATOM   2370   N   SER   292   15.075   12.393   30.695   1.00   0.17   1SG   2371       ATOM   2371   CA   SER   292   13.723   12.599   30.263   1.00   0.17   1SG   2372       ATOM   2372   CB   SER   292   12.741   12.779   31.432   1.00   0.17   1SG   2373       ATOM   2373   OG   SER   292   12.682   11.591   32.207   1.00   0.17   1SG   2374       ATOM   2374   C   SER   292   13.742   13.880   29.493   1.00   0.17   1SG   2375       ATOM   2375   O   SER   292   14.791   14.511   29.378   1.00   0.17   1SG   2376       ATOM   2376   N   ASN   293   12.581   14.291   28.938   1.00   0.24   1SG   2377       ATOM   2377   CA   ASN   293   12.516   15.500   28.165   1.00   0.24   1SG   2378       ATOM   2378   CB   ASN   293   11.135   15.726   27.515   1.00   0.24   1SG   2379       ATOM   2379   CG   ASN   293   10.066   15.739   28.598   1.00   0.24   1SG   2380       ATOM   2380   OD1   ASN   293   10.315   15.350   29.738   1.00   0.24   1SG   2381       ATOM   2381   ND2   ASN   293   8.836   16.186   28.232   1.00   0.24   1SG   2382       ATOM   2382   C   ASN   293   12.882   16.664   29.036   1.00   0.24   1SG   2383       ATOM   2383   O   ASN   293   12.049   17.248   29.727   1.00   0.24   1SG   2384       ATOM   2384   N   LYS   294   14.180   17.023   29.020   1.00   0.29   1SG   2385       ATOM   2385   CA   LYS   294   14.693   18.106   29.804   1.00   0.29   1SG   2386       ATOM   2386   CB   LYS   294   16.217   18.244   29.638   1.00   0.29   1SG   2387       ATOM   2387   CG   LYS   294   16.862   19.378   30.439   1.00   0.29   1SG   2388       ATOM   2388   CD   LYS   294   17.019   19.107   31.935   1.00   0.29   1SG   2389       ATOM   2389   CE   LYS   294   17.672   20.277   32.673   1.00   0.29   1SG   2390       ATOM   2390   NZ   LYS   294   18.225   19.824   33.966   1.00   0.29   1SG   2391       ATOM   2391   C   LYS   294   14.101   19.379   29.309   1.00   0.29   1SG   2392       ATOM   2392   O   LYS   294   13.524   20.155   30.069   1.00   0.29   1SG   2393       ATOM   2393   N   TYR   295   14.226   19.602   27.991   1.00   0.27   1SG   2394       ATOM   2394   CA   TYR   295   13.797   20.815   27.368   1.00   0.27   1SG   2395       ATOM   2395   CB   TYR   295   14.242   20.894   25.897   1.00   0.27   1SG   2396       ATOM   2396   CG   TYR   295   13.847   22.224   25.357   1.00   0.27   1SG   2397       ATOM   2397   CD1   TYR   295   12.566   22.457   24.916   1.00   0.27   1SG   2398       ATOM   2398   CD2   TYR   295   14.772   23.241   25.287   1.00   0.27   1SG   2399       ATOM   2399   CE1   TYR   295   12.211   23.688   24.418   1.00   0.27   1SG   2400       ATOM   2400   CE2   TYR   295   14.424   24.474   24.790   1.00   0.27   1SG   2401       ATOM   2401   CZ   TYR   295   13.141   24.698   24.354   1.00   0.27   1SG   2402       ATOM   2402   OH   TYR   295   12.781   25.963   23.843   1.00   0.27   1SG   2403       ATOM   2403   C   TYR   295   12.307   20.892   27.404   1.00   0.27   1SG   2404       ATOM   2404   O   TYR   295   11.740   21.959   27.629   1.00   0.27   1SG   2405       ATOM   2405   N   ASP   296   11.627   19.750   27.192   1.00   0.36   1SG   2406       ATOM   2406   CA   ASP   296   10.200   19.809   27.100   1.00   0.36   1SG   2407       ATOM   2407   CB   ASP   296   9.527   18.494   26.677   1.00   0.36   1SG   2408       ATOM   2408   CG   ASP   296   9.555   18.456   25.161   1.00   0.36   1SG   2409       ATOM   2409   OD1   ASP   296   9.222   19.511   24.556   1.00   0.36   1SG   2410       ATOM   2410   OD2   ASP   296   9.906   17.391   24.588   1.00   0.36   1SG   2411       ATOM   2411   C   ASP   296   9.590   20.255   28.379   1.00   0.36   1SG   2412       ATOM   2412   O   ASP   296   9.813   19.679   29.442   1.00   0.36   1SG   2413       ATOM   2413   N   LEU   297   8.800   21.339   28.276   1.00   0.55   1SG   2414       ATOM   2414   CA   LEU   297   8.050   21.848   29.379   1.00   0.55   1SG   2415       ATOM   2415   CB   LEU   297   8.656   23.088   30.065   1.00   0.55   1SG   2416       ATOM   2416   CG   LEU   297   9.846   22.793   31.001   1.00   0.55   1SG   2417       ATOM   2417   CD2   LEU   297   11.016   22.130   30.267   1.00   0.55   1SG   2418       ATOM   2418   CD1   LEU   297   9.393   21.987   32.228   1.00   0.55   1SG   2419       ATOM   2419   C   LEU   297   6.719   22.243   28.844   1.00   0.55   1SG   2420       ATOM   2420   O   LEU   297   6.623   22.874   27.792   1.00   0.55   1SG   2421       ATOM   2421   N   SER   298   5.648   21.850   29.556   1.00   0.81   1SG   2422       ATOM   2422   CA   SER   298   4.329   22.222   29.150   1.00   0.81   1SG   2423       ATOM   2423   CB   SER   298   3.492   21.054   28.601   1.00   0.81   1SG   2424       ATOM   2424   OG   SER   298   3.271   20.089   29.618   1.00   0.81   1SG   2425       ATOM   2425   C   SER   298   3.645   22.745   30.367   1.00   0.81   1SG   2426       ATOM   2426   O   SER   298   3.921   22.316   31.485   1.00   0.81   1SG   2427       ATOM   2427   N   ASP   299   2.720   23.697   30.170   1.00   1.10   1SG   2428       ATOM   2428   CA   ASP   299   2.056   24.341   31.263   1.00   1.10   1SG   2429       ATOM   2429   CB   ASP   299   0.897   25.252   30.824   1.00   1.10   1SG   2430       ATOM   2430   CG   ASP   299   1.431   26.397   29.979   1.00   1.10   1SG   2431       ATOM   2431   OD1   ASP   299   2.664   26.426   29.721   1.00   1.10   1SG   2432       ATOM   2432   OD2   ASP   299   0.606   27.259   29.575   1.00   1.10   1SG   2433       ATOM   2433   C   ASP   299   1.424   23.315   32.141   1.00   1.10   1SG   2434       ATOM   2434   O   ASP   299   1.022   22.242   31.691   1.00   1.10   1SG   2435       ATOM   2435   N   MET   300   1.345   23.640   33.446   1.00   1.22   1SG   2436       ATOM   2436   CA   MET   300   0.649   22.821   34.392   1.00   1.22   1SG   2437       ATOM   2437   CB   MET   300   1.543   21.979   35.320   1.00   1.22   1SG   2438       ATOM   2438   CG   MET   300   0.723   21.032   36.203   1.00   1.22   1SG   2439       ATOM   2439   SD   MET   300   1.697   19.856   37.190   1.00   1.22   1SG   2440       ATOM   2440   CE   MET   300   2.345   21.105   38.336   1.00   1.22   1SG   2441       ATOM   2441   C   MET   300   −0.122   23.779   35.240   1.00   1.22   1SG   2442       ATOM   2442   O   MET   300   0.198   24.966   35.275   1.00   1.22   1SG   2443       ATOM   2443   N   ASN   301   −1.179   23.309   35.928   1.00   1.05   1SG   2444       ATOM   2444   CA   ASN   301   −1.921   24.249   36.710   1.00   1.05   1SG   2445       ATOM   2445   CB   ASN   301   −3.090   24.874   35.934   1.00   1.05   1SG   2446       ATOM   2446   CG   ASN   301   −3.576   26.095   36.709   1.00   1.05   1SG   2447       ATOM   2447   OD1   ASN   301   −2.896   27.120   36.749   1.00   1.05   1SG   2448       ATOM   2448   ND2   ASN   301   −4.778   25.989   37.339   1.00   1.05   1SG   2449       ATOM   2449   C   ASN   301   −2.470   23.540   37.904   1.00   1.05   1SG   2450       ATOM   2450   O   ASN   301   −2.359   22.321   38.028   1.00   1.05   1SG   2451       ATOM   2451   N   ALA   302   −3.052   24.312   38.841   1.00   0.80   1SG   2452       ATOM   2452   CA   ALA   302   −3.606   23.749   40.035   1.00   0.80   1SG   2453       ATOM   2453   CB   ALA   302   −3.077   24.416   41.316   1.00   0.80   1SG   2454       ATOM   2454   C   ALA   302   −5.076   24.002   39.991   1.00   0.80   1SG   2455       ATOM   2455   O   ALA   302   −5.520   25.131   39.782   1.00   0.80   1SG   2456                    
     [0584]               TABLE 5                       Core 2L bovine                                                                                ATOM   437   N   GLU   50   −19.105   −2.890   13.088   1.00   0.68   1SG   438       ATOM   438   CA   GLU   50   −17.991   −2.301   13.769   1.00   0.68   1SG   439       ATOM   439   CB   GLU   50   −17.473   −3.211   14.892   1.00   0.68   1SG   440       ATOM   440   CG   GLU   50   −18.588   −3.865   15.709   1.00   0.68   1SG   441       ATOM   441   CD   GLU   50   −18.879   −5.219   15.055   1.00   0.68   1SG   442       ATOM   442   OE1   GLU   50   −17.952   −6.089   15.039   1.00   0.68   1SG   443       ATOM   443   OE2   GLU   50   −20.023   −5.404   14.564   1.00   0.68   1SG   444       ATOM   444   C   GLU   50   −16.845   −2.169   12.816   1.00   0.68   1SG   445       ATOM   445   O   GLU   50   −16.035   −3.087   12.694   1.00   0.68   1SG   446       ATOM   446   N   GLU   51   −16.719   −1.027   12.113   1.00   0.76   1SG   447       ATOM   447   CA   GLU   51   −15.573   −0.915   11.260   1.00   0.76   1SG   448       ATOM   448   CB   GLU   51   −15.891   −1.135   9.763   1.00   0.76   1SG   449       ATOM   449   CG   GLU   51   −16.842   −0.120   9.120   1.00   0.76   1SG   450       ATOM   450   CD   GLU   51   −16.030   0.792   8.209   1.00   0.76   1SG   451       ATOM   451   OE1   GLU   51   −15.488   0.276   7.196   1.00   0.76   1SG   452       ATOM   452   OE2   GLU   51   −15.953   2.015   8.509   1.00   0.76   1SG   453       ATOM   453   C   GLU   51   −14.983   0.443   11.450   1.00   0.76   1SG   454       ATOM   454   O   GLU   51   −15.648   1.452   11.219   1.00   0.76   1SG   455       ATOM   455   N   ASN   52   −13.711   0.506   11.899   1.00   0.73   1SG   456       ATOM   456   CA   ASN   52   −13.104   1.793   12.067   1.00   0.73   1SG   457       ATOM   457   CB   ASN   52   −12.566   2.076   13.484   1.00   0.73   1SG   458       ATOM   458   CG   ASN   52   −11.410   1.147   13.807   1.00   0.73   1SG   459       ATOM   459   OD1   ASN   52   −10.256   1.564   13.745   1.00   0.73   1SG   460       ATOM   460   ND2   ASN   52   −11.709   −0.126   14.178   1.00   0.73   1SG   461       ATOM   461   C   ASN   52   −11.965   1.883   11.105   1.00   0.73   1SG   462       ATOM   462   O   ASN   52   −11.055   1.055   11.089   1.00   0.73   1SG   463       ATOM   463   N   PRO   53   −12.037   2.879   10.273   1.00   0.68   1SG   464       ATOM   464   CA   PRO   53   −11.004   3.051   9.290   1.00   0.68   1SG   465       ATOM   465   CD   PRO   53   −13.337   3.286   9.764   1.00   0.68   1SG   466       ATOM   466   CB   PRO   53   −11.619   3.874   8.162   1.00   0.68   1SG   467       ATOM   467   CG   PRO   53   −13.123   3.585   8.273   1.00   0.68   1SG   468       ATOM   468   C   PRO   53   −9.788   3.700   9.857   1.00   0.68   1SG   469       ATOM   469   O   PRO   53   −9.903   4.478   10.804   1.00   0.68   1SG   470       ATOM   470   N   SER   54   −8.612   3.386   9.288   1.00   0.54   1SG   471       ATOM   471   CA   SER   54   −7.414   4.045   9.704   1.00   0.54   1SG   472       ATOM   472   CB   SER   54   −6.205   3.103   9.847   1.00   0.54   1SG   473       ATOM   473   OG   SER   54   −5.895   2.516   8.591   1.00   0.54   1SG   474       ATOM   474   C   SER   54   −7.110   5.001   8.600   1.00   0.54   1SG   475       ATOM   475   O   SER   54   −6.941   4.604   7.447   1.00   0.54   1SG   476       ATOM   476   N   SER   55   −7.055   6.305   8.916   1.00   0.43   1SG   477       ATOM   477   CA   SER   55   −6.796   7.219   7.848   1.00   0.43   1SG   478       ATOM   478   CB   SER   55   −7.698   8.464   7.866   1.00   0.43   1SG   479       ATOM   479   OG   SER   55   −7.375   9.316   6.779   1.00   0.43   1SG   480       ATOM   480   C   SER   55   −5.373   7.658   7.965   1.00   0.43   1SG   481       ATOM   481   O   SER   55   −4.952   8.191   8.991   1.00   0.43   1SG   482       ATOM   482   N   ASN   56   −4.596   7.424   6.889   1.00   0.48   1SG   483       ATOM   483   CA   ASN   56   −3.204   7.770   6.855   1.00   0.48   1SG   484       ATOM   484   CB   ASN   56   −2.344   6.744   6.090   1.00   0.48   1SG   485       ATOM   485   CG   ASN   56   −0.877   7.149   6.185   1.00   0.48   1SG   486       ATOM   486   OD1   ASN   56   −0.331   7.310   7.276   1.00   0.48   1SG   487       ATOM   487   ND2   ASN   56   −0.214   7.305   5.007   1.00   0.48   1SG   488       ATOM   488   C   ASN   56   −3.082   9.072   6.132   1.00   0.48   1SG   489       ATOM   489   O   ASN   56   −3.690   9.279   5.082   1.00   0.48   1SG   490       ATOM   490   N   ILE   57   −2.281   9.995   6.700   1.00   0.63   1SG   491       ATOM   491   CA   ILE   57   −2.096   11.287   6.109   1.00   0.63   1SG   492       ATOM   492   CB   ILE   57   −1.994   12.370   7.140   1.00   0.63   1SG   493       ATOM   493   CG2   ILE   57   −2.007   13.724   6.411   1.00   0.63   1SG   494       ATOM   494   CG1   ILE   57   −3.089   12.211   8.207   1.00   0.63   1SG   495       ATOM   495   CD1   ILE   57   −4.496   12.057   7.652   1.00   0.63   1SG   496       ATOM   496   C   ILE   57   −0.739   11.220   5.489   1.00   0.63   1SG   497       ATOM   497   O   ILE   57   0.222   10.866   6.170   1.00   0.63   1SG   498       ATOM   498   N   ASN   58   −0.600   11.534   4.185   1.00   0.90   1SG   499       ATOM   499   CA   ASN   58   0.733   11.422   3.670   1.00   0.90   1SG   500       ATOM   500   CB   ASN   58   1.090   10.002   3.196   1.00   0.90   1SG   501       ATOM   501   CG   ASN   58   −0.204   9.663   2.004   1.00   0.90   1SG   502       ATOM   502   OD1   ASN   58   1.020   9.770   2.061   1.00   0.90   1SG   503       ATOM   503   ND2   ASN   58   0.845   9.245   0.880   1.00   0.90   1SG   504       ATOM   504   C   ASN   58   0.934   12.317   2.493   1.00   0.90   1SG   505       ATOM   505   O   ASN   58   −0.001   12.941   1.990   1.00   0.90   1SG   506       ATOM   506   N   CYS   59   2.220   12.409   2.085   1.00   1.07   1SG   507       ATOM   507   CA   CYS   59   2.725   13.071   0.915   1.00   1.07   1SG   508       ATOM   508   CB   CYS   59   1.671   13.507   −0.102   1.00   1.07   1SG   509       ATOM   509   SG   CYS   59   2.453   13.974   −1.671   1.00   1.07   1SG   510       ATOM   510   C   CYS   59   3.501   14.279   1.305   1.00   1.07   1SG   511       ATOM   511   O   CYS   59   4.142   14.905   0.462   1.00   1.07   1SG   512       ATOM   512   N   THR   60   3.474   14.643   2.596   1.00   0.84   1SG   513       ATOM   513   CA   THR   60   4.219   15.793   3.001   1.00   0.84   1SG   514       ATOM   514   CB   THR   60   4.003   16.145   4.444   1.00   0.84   1SG   515       ATOM   515   OG1   THR   60   2.631   16.426   4.681   1.00   0.84   1SG   516       ATOM   516   CG2   THR   60   4.862   17.375   4.786   1.00   0.84   1SG   517       ATOM   517   C   THR   60   5.664   15.473   2.829   1.00   0.84   1SG   518       ATOM   518   O   THR   60   6.424   16.254   2.259   1.00   0.84   1SG   519       ATOM   519   N   LYS   61   6.076   14.281   3.295   1.00   0.47   1SG   520       ATOM   520   CA   LYS   61   7.461   13.944   3.200   1.00   0.47   1SG   521       ATOM   521   CB   LYS   61   8.027   13.330   4.492   1.00   0.47   1SG   522       ATOM   522   CG   LYS   61   8.030   14.308   5.671   1.00   0.47   1SG   523       ATOM   523   CD   LYS   61   8.235   13.637   7.031   1.00   0.47   1SG   524       ATOM   524   CE   LYS   61   9.677   13.197   7.292   1.00   0.47   1SG   525       ATOM   525   NZ   LYS   61   9.778   12.563   8.626   1.00   0.47   1SG   526       ATOM   526   C   LYS   61   7.610   12.952   2.103   1.00   0.47   1SG   527       ATOM   527   O   LYS   61   6.865   11.976   2.019   1.00   0.47   1SG   528       ATOM   528   N   ILE   62   8.585   13.205   1.212   1.00   0.58   1SG   529       ATOM   529   CA   ILE   62   8.826   12.325   0.114   1.00   0.58   1SG   530       ATOM   530   CB   ILE   62   8.925   13.034   −1.204   1.00   0.58   1SG   531       ATOM   531   CG2   ILE   62   9.338   12.008   −2.272   1.00   0.58   1SG   532       ATOM   532   CG1   ILE   62   7.610   13.764   −1.520   1.00   0.58   1SG   533       ATOM   533   CD1   ILE   62   7.723   14.740   −2.689   1.00   0.58   1SG   534       ATOM   534   C   ILE   62   10.146   11.682   0.366   1.00   0.58   1SG   535       ATOM   535   O   ILE   62   11.063   12.305   0.897   1.00   0.58   1SG   536       ATOM   536   N   LEU   63   10.265   10.393   0.005   1.00   1.10   1SG   537       ATOM   537   CA   LEU   63   11.501   9.702   0.200   1.00   1.10   1SG   538       ATOM   538   CB   LEU   63   11.357   8.439   1.065   1.00   1.10   1SG   539       ATOM   539   CG   LEU   63   12.675   7.673   1.296   1.00   1.10   1SG   540       ATOM   540   CD2   LEU   63   12.420   6.316   1.975   1.00   1.10   1SG   541       ATOM   541   CD1   LEU   63   13.693   8.532   2.055   1.00   1.10   1SG   542       ATOM   542   C   LEU   63   11.967   9.291   −1.155   1.00   1.10   1SG   543       ATOM   543   O   LEU   63   11.242   9.438   −2.139   1.00   1.10   1SG   544       ATOM   544   N   GLN   64   13.210   8.783   −1.247   1.00   1.13   1SG   545       ATOM   545   CA   GLN   64   13.699   8.375   −2.525   1.00   1.13   1SG   546       ATOM   546   CB   GLN   64   15.114   7.778   −2.491   1.00   1.13   1SG   547       ATOM   547   CG   GLN   64   15.618   7.353   −3.870   1.00   1.13   1SG   548       ATOM   548   CD   GLN   64   15.765   8.613   −4.710   1.00   1.13   1SG   549       ATOM   549   OE1   GLN   64   15.499   9.719   −4.241   1.00   1.13   1SG   550       ATOM   550   NE2   GLN   64   16.199   8.446   −5.988   1.00   1.13   1SG   551       ATOM   551   C   GLN   64   12.766   7.335   −3.035   1.00   1.13   1SG   552       ATOM   552   O   GLN   64   11.997   6.751   −2.275   1.00   1.13   1SG   553       ATOM   553   N   GLY   65   12.801   7.089   −4.355   1.00   0.61   1SG   554       ATOM   554   CA   GLY   65   11.921   6.116   −4.923   1.00   0.61   1SG   555       ATOM   555   C   GLY   65   10.553   6.708   −4.873   1.00   0.61   1SG   556       ATOM   556   O   GLY   65   10.343   7.764   −4.279   1.00   0.61   1SG   557       ATOM   557   N   ASP   66   9.578   6.031   −5.505   1.00   0.37   1SG   558       ATOM   558   CA   ASP   66   8.240   6.538   −5.483   1.00   0.37   1SG   559       ATOM   559   CB   ASP   66   7.248   5.649   −6.250   1.00   0.37   1SG   560       ATOM   560   CG   ASP   66   7.554   5.765   −7.735   1.00   0.37   1SG   561       ATOM   561   OD1   ASP   66   8.353   6.665   −8.107   1.00   0.37   1SG   562       ATOM   562   OD2   ASP   66   6.994   4.952   −8.518   1.00   0.37   1SG   563       ATOM   563   C   ASP   66   7.821   6.546   −4.055   1.00   0.37   1SG   564       ATOM   564   O   ASP   66   7.268   7.527   −3.559   1.00   0.37   1SG   565       ATOM   565   N   VAL   67   8.105   5.439   −3.347   1.00   0.47   1SG   566       ATOM   566   CA   VAL   67   7.741   5.339   −1.968   1.00   0.47   1SG   567       ATOM   567   CB   VAL   67   8.175   4.047   −1.347   1.00   0.47   1SG   568       ATOM   568   CG1   VAL   67   7.416   2.895   −2.028   1.00   0.47   1SG   569       ATOM   569   CG2   VAL   67   9.704   3.948   −1.489   1.00   0.47   1SG   570       ATOM   570   C   VAL   67   8.424   6.449   −1.243   1.00   0.47   1SG   571       ATOM   571   O   VAL   67   9.426   6.987   −1.711   1.00   0.47   1SG   572       ATOM   572   N   ASP   68   7.875   6.834   −0.075   1.00   0.59   1SG   573       ATOM   573   CA   ASP   68   8.460   7.893   0.688   1.00   0.59   1SG   574       ATOM   574   CB   ASP   68   7.503   9.080   0.893   1.00   0.59   1SG   575       ATOM   575   CG   ASP   68   7.241   9.711   −0.469   1.00   0.59   1SG   576       ATOM   576   OD1   ASP   68   7.932   9.315   −1.446   1.00   0.59   1SG   577       ATOM   577   OD2   ASP   68   6.350   10.597   −0.552   1.00   0.59   1SG   578       ATOM   578   C   ASP   68   8.767   7.328   2.035   1.00   0.59   1SG   579       ATOM   579   O   ASP   68   8.918   6.119   2.200   1.00   0.59   1SG   580       ATOM   580   N   GLU   69   8.874   8.215   3.039   1.00   0.80   1SG   581       ATOM   581   CA   GLU   69   9.137   7.809   4.387   1.00   0.80   1SG   582       ATOM   582   CB   GLU   69   9.258   8.982   5.371   1.00   0.80   1SG   583       ATOM   583   CG   GLU   69   7.930   9.700   5.616   1.00   0.80   1SG   584       ATOM   584   CD   GLU   69   7.549   10.427   4.339   1.00   0.80   1SG   585       ATOM   585   OE1   GUU   69   8.478   10.755   3.553   1.00   0.80   1SG   586       ATOM   586   OE2   GLU   69   6.330   10.672   4.134   1.00   0.80   1SG   587       ATOM   587   C   GLU   69   7.944   7.025   4.810   1.00   0.80   1SG   588       ATOM   588   O   GLU   69   8.025   6.145   5.665   1.00   0.80   1SG   589       ATOM   589   N   ILE   70   6.793   7.339   4.191   1.00   0.79   1SG   590       ATOM   590   CA   ILE   70   5.549   6.736   4.549   1.00   0.79   1SG   591       ATOM   591   CB   ILE   70   4.429   7.145   3.617   1.00   0.79   1SG   592       ATOM   592   CG2   ILE   70   4.405   8.678   3.607   1.00   0.79   1SG   593       ATOM   593   CG1   ILE   70   4.579   6.568   2.194   1.00   0.79   1SG   594       ATOM   594   CD1   ILE   70   4.034   5.146   2.025   1.00   0.79   1SG   595       ATOM   595   C   ILE   70   5.731   5.260   4.431   1.00   0.79   1SG   596       ATOM   596   O   ILE   70   5.234   4.497   5.256   1.00   0.79   1SG   597       ATOM   597   N   GLN   71   6.470   4.815   3.403   1.00   0.60   1SG   598       ATOM   598   CA   GLN   71   6.590   3.403   3.191   1.00   0.60   1SG   599       ATOM   599   CB   GLN   71   7.419   3.045   1.950   1.00   0.60   1SG   600       ATOM   600   CG   GLN   71   7.542   1.535   1.742   1.00   0.60   1SG   601       ATOM   601   CD   GLN   71   8.471   1.293   0.564   1.00   0.60   1SG   602       ATOM   602   OE1   GLN   71   9.479   1.980   0.406   1.00   0.60   1SG   603       ATOM   603   NE2   GLN   71   8.130   0.286   −0.283   1.00   0.60   1SG   604       ATOM   604   C   GLN   71   7.264   2.740   4.345   1.00   0.60   1SG   605       ATOM   605   O   GLN   71   6.766   1.742   4.863   1.00   0.60   1SG   606       ATOM   606   N   LYS   72   8.411   3.276   4.800   1.00   0.59   1SG   607       ATOM   607   CA   LYS   72   9.103   2.564   5.838   1.00   0.59   1SG   608       ATOM   608   CB   LYS   72   10.593   2.910   5.943   1.00   0.59   1SG   609       ATOM   609   CG   LYS   72   11.291   2.129   7.057   1.00   0.59   1SG   610       ATOM   610   CD   LYS   72   12.819   2.184   7.008   1.00   0.59   1SG   611       ATOM   611   CE   LYS   72   13.487   1.412   8.152   1.00   0.59   1SG   612       ATOM   612   NZ   LYS   72   13.119   2.006   9.457   1.00   0.59   1SG   613       ATOM   613   C   LYS   72   8.487   2.886   7.140   1.00   0.59   1SG   614       ATOM   614   O   LYS   72   9.109   3.524   7.986   1.00   0.59   1SG   615       ATOM   615   N   VAL   73   7.250   2.417   7.349   1.00   0.65   1SG   616       ATOM   616   CA   VAL   73   6.656   2.736   8.596   1.00   0.65   1SG   617       ATOM   617   CB   VAL   73   6.628   4.229   8.869   1.00   0.65   1SG   618       ATOM   618   CG1   VAL   73   5.630   4.926   7.932   1.00   0.65   1SG   619       ATOM   619   CG2   VAL   73   6.399   4.481   10.367   1.00   0.65   1SG   620       ATOM   620   C   VAL   73   5.289   2.195   8.569   1.00   0.65   1SG   621       ATOM   621   O   VAL   73   5.015   1.241   7.837   1.00   0.65   1SG   622       ATOM   622   N   LYS   74   4.377   2.822   9.324   1.00   0.66   1SG   623       ATOM   623   CA   LYS   74   3.034   2.380   9.479   1.00   0.66   1SG   624       ATOM   624   CB   LYS   74   2.172   3.400   10.242   1.00   0.66   1SG   625       ATOM   625   CG   LYS   74   2.627   3.561   11.695   1.00   0.66   1SG   626       ATOM   626   CD   LYS   74   1.945   4.701   12.452   1.00   0.66   1SG   627       ATOM   627   CE   LYS   74   0.699   4.257   13.223   1.00   0.66   1SG   628       ATOM   628   NZ   LYS   74   0.131   5.409   13.963   1.00   0.66   1SG   629       ATOM   629   C   LYS   74   2.442   2.129   8.133   1.00   0.66   1SG   630       ATOM   630   O   LYS   74   1.459   1.406   8.028   1.00   0.66   1SG   631       ATOM   631   N   LEU   75   2.963   2.741   7.055   1.00   0.67   1SG   632       ATOM   632   CA   LEU   75   2.360   2.371   5.812   1.00   0.67   1SG   633       ATOM   633   CB   LEU   75   2.942   3.146   4.610   1.00   0.67   1SG   634       ATOM   634   CG   LEU   75   2.259   2.852   3.258   1.00   0.67   1SG   635       ATOM   635   CD2   LEU   75   0.753   3.142   3.353   1.00   0.67   1SG   636       ATOM   636   CD1   LEU   75   2.563   1.439   2.727   1.00   0.67   1SG   637       ATOM   637   C   LEU   75   2.620   0.909   5.616   1.00   0.67   1SG   638       ATOM   638   O   LEU   75   1.688   0.114   5.552   1.00   0.67   1SG   639       ATOM   639   N   GLU   76   3.903   0.506   5.592   1.00   0.56   1SG   640       ATOM   640   CA   GLU   76   4.247   −0.872   5.392   1.00   0.56   1SG   641       ATOM   641   CB   GLU   76   5.764   −1.055   5.204   1.00   0.56   1SG   642       ATOM   642   CG   GLU   76   6.193   −2.449   4.745   1.00   0.56   1SG   643       ATOM   643   CD   GLU   76   7.700   −2.409   4.520   1.00   0.56   1SG   644       ATOM   644   OE1   GLU   76   8.297   −1.316   4.716   1.00   0.56   1SG   645       ATOM   645   OE2   GLU   76   8.275   −3.466   4.146   1.00   0.56   1SG   646       ATOM   646   C   GLU   76   3.817   −1.684   6.577   1.00   0.56   1SG   647       ATOM   647   O   GLU   76   3.172   −2.721   6.439   1.00   0.56   1SG   648       ATOM   648   N   SER   77   4.155   −1.204   7.788   1.00   0.43   1SG   649       ATOM   649   CA   SER   77   3.898   −1.909   9.006   1.00   0.43   1SG   650       ATOM   650   CB   SER   77   4.483   −1.189   10.233   1.00   0.43   1SG   651       ATOM   651   OG   SER   77   5.898   −1.133   10.129   1.00   0.43   1SG   652       ATOM   652   C   SER   77   2.429   −2.045   9.232   1.00   0.43   1SG   653       ATOM   653   O   SER   77   1.932   −3.149   9.436   1.00   0.43   1SG   654       ATOM   654   N   LEU   78   1.679   −0.928   9.180   1.00   0.47   1SG   655       ATOM   655   CA   LEU   78   0.286   −1.025   9.503   1.00   0.47   1SG   656       ATOM   656   CB   LEU   78   −0.458   0.314   9.619   1.00   0.47   1SG   657       ATOM   657   CG   LEU   78   0.194   1.252   10.645   1.00   0.47   1SG   658       ATOM   658   CD2   LEU   78   0.581   0.490   11.921   1.00   0.47   1SG   659       ATOM   659   CD1   LEU   78   −0.677   2.490   10.908   1.00   0.47   1SG   660       ATOM   660   C   LEU   78   −0.436   −1.804   8.468   1.00   0.47   1SG   661       ATOM   661   O   LEU   78   −1.243   −2.669   8.810   1.00   0.47   1SG   662       ATOM   662   N   THR   79   −0.152   −1.541   7.177   1.00   0.64   1SG   663       ATOM   663   CA   THR   79   −0.984   −2.161   6.194   1.00   0.64   1SG   664       ATOM   664   CB   THR   79   0.752   −1.710   4.763   1.00   0.64   1SG   665       ATOM   665   OG1   THR   79   −1.731   −2.311   3.929   1.00   0.64   1SG   666       ATOM   666   CG2   THR   79   0.657   −2.053   4.245   1.00   0.64   1SG   667       ATOM   667   C   THR   79   −0.925   −3.649   6.274   1.00   0.64   1SG   668       ATOM   668   O   THR   79   −1.897   −4.273   6.691   1.00   0.64   1SG   669       ATOM   669   N   VAL   80   0.197   −4.272   5.888   1.00   0.71   1SG   670       ATOM   670   CA   VAL   80   0.150   −5.698   5.853   1.00   0.71   1SG   671       ATOM   671   CB   VAL   80   1.208   −6.295   4.962   1.00   0.71   1SG   672       ATOM   672   CG1   VAL   80   0.902   −5.883   3.513   1.00   0.71   1SG   673       ATOM   673   CG2   VAL   80   2.601   −5.846   5.435   1.00   0.71   1SG   674       ATOM   674   C   VAL   80   0.236   −6.352   7.197   1.00   0.71   1SG   675       ATOM   675   O   VAL   80   −0.669   −7.082   7.597   1.00   0.71   1SG   676       ATOM   676   N   LYS   81   1.331   −6.093   7.939   1.00   0.69   1SG   677       ATOM   677   CA   LYS   81   1.587   −6.806   9.159   1.00   0.69   1SG   678       ATOM   678   CB   LYS   81   3.065   −6.715   9.576   1.00   0.69   1SG   679       ATOM   679   CG   LYS   81   3.636   −5.297   9.551   1.00   0.69   1SG   680       ATOM   680   CD   LYS   81   5.054   −5.208   10.116   1.00   0.69   1SG   681       ATOM   681   CE   LYS   81   6.103   −5.841   9.197   1.00   0.69   1SG   682       ATOM   682   NZ   LYS   81   7.450   −5.762   9.806   1.00   0.69   1SG   683       ATOM   683   C   LYS   81   0.698   −6.397   10.290   1.00   0.69   1SG   684       ATOM   684   O   LYS   81   0.151   −7.243   10.995   1.00   0.69   1SG   685       ATOM   685   N   PHE   82   0.520   −5.082   10.480   1.00   0.76   1SG   686       ATOM   686   CA   PHE   82   −0.215   −4.548   11.590   1.00   0.76   1SG   687       ATOM   687   CB   PHE   82   −0.159   −3.011   11.616   1.00   0.76   1SG   688       ATOM   688   CG   PHE   82   −1.374   −2.477   12.296   1.00   0.76   1SG   689       ATOM   689   CD1   PHE   82   −1.429   −2.336   13.661   1.00   0.76   1SG   690       ATOM   690   CD2   PHE   82   −2.471   −2.116   11.542   1.00   0.76   1SG   691       ATOM   691   CE1   PHE   82   −2.567   −1.843   14.252   1.00   0.76   1SG   692       ATOM   692   CE2   PHE   82   −3.610   −1.624   12.133   1.00   0.76   1SG   693       ATOM   693   CZ   PHE   82   −3.657   −1.485   13.497   1.00   0.76   1SG   694       ATOM   694   C   PHE   82   −1.651   −4.938   11.605   1.00   0.76   1SG   695       ATOM   695   O   PHE   82   −2.145   −5.420   12.623   1.00   0.76   1SG   696       ATOM   696   N   LYS   83   −2.368   −4.771   10.480   1.00   0.84   1SG   697       ATOM   697   CA   LYS   83   −3.786   −4.943   10.591   1.00   0.84   1SG   698       ATOM   698   CB   LYS   83   −4.593   −4.588   9.327   1.00   0.84   1SG   699       ATOM   699   CG   LYS   83   −4.735   −5.739   8.332   1.00   0.84   1SG   700       ATOM   700   CD   LYS   83   −3.404   −6.265   7.800   1.00   0.84   1SG   701       ATOM   701   CE   LYS   83   −3.550   −7.519   6.939   1.00   0.84   1SG   702       ATOM   702   NZ   LYS   83   −4.464   −7.258   5.803   1.00   0.84   1SG   703       ATOM   703   C   LYS   83   −4.105   −6.351   10.953   1.00   0.84   1SG   704       ATOM   704   O   LYS   83   −3.668   −7.307   10.316   1.00   0.84   1SG   705       ATOM   705   N   LYS   84   −4.869   −6.506   12.043   1.00   0.88   1SG   706       ATOM   706   CA   LYS   84   −5.271   −7.811   12.452   1.00   0.88   1SG   707       ATOM   707   CB   LYS   84   −5.987   −7.805   13.811   1.00   0.88   1SG   708       ATOM   708   CG   LYS   84   −6.269   −9.203   14.362   1.00   0.88   1SG   709       ATOM   709   CD   LYS   84   −5.018   −9.977   14.779   1.00   0.88   1SG   710       ATOM   710   CE   LYS   84   −5.338   −11.364   15.339   1.00   0.88   1SG   711       ATOM   711   NZ   LYS   84   −4.089   −12.065   15.710   1.00   0.88   1SG   712       ATOM   712   C   LYS   84   −6.220   −8.319   11.416   1.00   0.88   1SG   713       ATOM   713   O   LYS   84   −6.146   −9.473   10.998   1.00   0.88   1SG   714       ATOM   714   N   ARG   85   −7.142   −7.448   10.962   1.00   0.80   1SG   715       ATOM   715   CA   ARG   85   −8.096   −7.895   9.995   1.00   0.80   1SG   716       ATOM   716   CB   ARG   85   −9.499   −8.112   10.586   1.00   0.80   1SG   717       ATOM   717   CG   ARG   85   −10.536   −8.589   9.570   1.00   0.80   1SG   718       ATOM   718   CD   ARG   85   −10.376   −10.058   9.161   1.00   0.80   1SG   719       ATOM   719   NE   ARG   85   −10.965   −10.885   10.252   1.00   0.80   1SG   720       ATOM   720   CZ   ARG   85   −11.497   −12.114   9.983   1.00   0.80   1SG   721       ATOM   721   NH1   ARG   85   −11.517   −12.593   8.705   1.00   0.80   1SG   722       ATOM   722   NH2   ARG   85   −12.011   −12.863   11.002   1.00   0.80   1SG   723       ATOM   723   C   ARG   85   −8.220   −6.849   8.940   1.00   0.80   1SG   724       ATOM   724   O   ARG   85   −8.301   −5.654   9.222   1.00   0.80   1SG   725       ATOM   725   N   ALA   86   −8.233   −7.295   7.675   1.00   0.54   1SG   726       ATOM   726   CA   ALA   86   −8.389   −6.399   6.576   1.00   0.54   1SG   727       ATOM   727   CB   ALA   86   −8.258   −7.110   5.218   1.00   0.54   1SG   728       ATOM   728   C   ALA   86   −9.768   −5.838   6.668   1.00   0.54   1SG   729       ATOM   729   O   ALA   86   −9.990   −4.660   6.401   1.00   0.54   1SG   730       ATOM   730   N   ARG   87   −10.733   −6.677   7.087   1.00   0.47   1SG   731       ATOM   731   CA   ARG   87   −12.107   −6.277   7.084   1.00   0.47   1SG   732       ATOM   732   CB   ARG   87   −13.078   −7.473   7.093   1.00   0.47   1SG   733       ATOM   733   CG   ARG   87   −12.926   −8.326   5.828   1.00   0.47   1SG   734       ATOM   734   CD   ARG   87   −14.025   −9.366   5.594   1.00   0.47   1SG   735       ATOM   735   NE   ARG   87   −13.710   −10.036   4.297   1.00   0.47   1SG   736       ATOM   736   CZ   ARG   87   −14.699   −10.611   3.550   1.00   0.47   1SG   737       ATOM   737   NH1   ARG   87   −15.989   −10.601   3.995   1.00   0.47   1SG   738       ATOM   738   NH2   ARG   87   −14.399   −11.192   2.351   1.00   0.47   1SG   739       ATOM   739   C   ARG   87   −12.431   −5.358   8.225   1.00   0.47   1SG   740       ATOM   740   O   ARG   87   −11.554   −4.788   8.873   1.00   0.47   1SG   741       ATOM   741   N   TRP   88   −13.748   −5.216   8.478   1.00   0.66   1SG   742       ATOM   742   CA   TRP   88   −14.366   −4.289   9.391   1.00   0.66   1SG   743       ATOM   743   CB   TRP   88   −15.895   −4.455   9.446   1.00   0.66   1SG   744       ATOM   744   CG   TRP   88   −16.627   −4.224   8.147   1.00   0.66   1SG   745       ATOM   745   CD2   TRP   88   −18.008   −4.559   7.941   1.00   0.66   1SG   746       ATOM   746   CD1   TRP   88   −16.171   −3.720   6.963   1.00   0.66   1SG   747       ATOM   747   NE1   TRP   88   −17.181   −3.725   6.031   1.00   0.66   1SG   748       ATOM   748   CE2   TRP   88   −18.316   −4.239   6.617   1.00   0.66   1SG   749       ATOM   749   CE3   TRP   88   −18.940   −5.098   8.783   1.00   0.66   1SG   750       ATOM   750   CZ2   TRP   88   −19.564   −4.450   6.108   1.00   0.66   1SG   751       ATOM   751   CZ3   TRP   88   −20.199   −5.303   8.264   1.00   0.66   1SG   752       ATOM   752   CH2   TRP   88   −20.505   −4.987   6.955   1.00   0.66   1SG   753       ATOM   753   C   TRP   88   −13.929   −4.528   10.795   1.00   0.66   1SG   754       ATOM   754   O   TRP   88   −13.699   −3.571   11.536   1.00   0.66   1SG   755       ATOM   755   N   THR   89   −13.820   −5.812   11.190   1.00   0.71   1SG   756       ATOM   756   CA   THR   89   −13.526   −6.156   12.550   1.00   0.71   1SG   757       ATOM   757   CB   THR   89   −13.341   −7.630   12.765   1.00   0.71   1SG   758       ATOM   758   OG1   THR   89   −13.329   −7.921   14.154   1.00   0.71   1SG   759       ATOM   759   CG2   THR   89   −12.023   −8.075   12.116   1.00   0.71   1SG   760       ATOM   760   C   THR   89   −12.282   −5.437   12.945   1.00   0.71   1SG   761       ATOM   761   O   THR   89   −12.150   −4.979   14.078   1.00   0.71   1SG   762       ATOM   762   N   ASN   90   −11.331   −5.311   12.007   1.00   0.54   1SG   763       ATOM   763   CA   ASN   90   −10.164   −4.532   12.282   1.00   0.54   1SG   764       ATOM   764   CB   ASN   90   −8.849   −5.273   12.012   1.00   0.54   1SG   765       ATOM   765   CG   ASN   90   −8.641   −6.184   13.217   1.00   0.54   1SG   766       ATOM   766   OD1   ASN   90   −8.628   −7.410   13.123   1.00   0.54   1SG   767       ATOM   767   ND2   ASN   90   −8.490   −5.553   14.412   1.00   0.54   1SG   768       ATOM   768   C   ASN   90   −10.256   −3.337   11.397   1.00   0.54   1SG   769       ATOM   769   O   ASN   90   −11.325   −2.754   11.247   1.00   0.54   1SG   770       ATOM   770   N   TYR   91   −9.142   −2.902   10.792   1.00   0.40   1SG   771       ATOM   771   CA   TYR   91   −9.302   −1.764   9.944   1.00   0.40   1SG   772       ATOM   772   CB   TYR   91   −7.992   −0.998   9.707   1.00   0.40   1SG   773       ATOM   773   CG   TYR   91   −7.623   −0.395   11.018   1.00   0.40   1SG   774       ATOM   774   CD1   TYR   91   −8.126   0.828   11.388   1.00   0.40   1SG   775       ATOM   775   CD2   TYR   91   −6.779   −1.058   11.880   1.00   0.40   1SG   776       ATOM   776   CE1   TYR   91   −7.785   1.379   12.599   1.00   0.40   1SG   777       ATOM   777   CE2   TYR   91   −6.437   −0.507   13.093   1.00   0.40   1SG   778       ATOM   778   CZ   TYR   91   −6.945   0.713   13.458   1.00   0.40   1SG   779       ATOM   779   OH   TYR   91   −6.604   1.285   14.701   1.00   0.40   1SG   780       ATOM   780   C   TYR   91   −9.795   −2.285   8.643   1.00   0.40   1SG   781       ATOM   781   O   TYR   91   −9.016   −2.823   7.857   1.00   0.40   1SG   782       ATOM   782   N   ASP   92   −11.110   −2.109   8.386   1.00   0.53   1SG   783       ATOM   783   CA   ASP   92   −11.707   −2.625   7.191   1.00   0.53   1SG   784       ATOM   784   CB   ASP   92   −13.167   −2.204   6.971   1.00   0.53   1SG   785       ATOM   785   CG   ASP   92   −13.634   −2.844   5.669   1.00   0.53   1SG   786       ATOM   786   OD1   ASP   92   −13.022   −3.864   5.253   1.00   0.53   1SG   787       ATOM   787   OD2   ASP   92   −14.612   −2.320   5.070   1.00   0.53   1SG   788       ATOM   788   C   ASP   92   −10.939   −2.050   6.071   1.00   0.53   1SG   789       ATOM   789   O   ASP   92   −10.757   −2.679   5.029   1.00   0.53   1SG   790       ATOM   790   N   TYR   93   −10.470   −0.806   6.232   1.00   0.57   1SG   791       ATOM   791   CA   TYR   93   −9.683   −0.408   5.126   1.00   0.57   1SG   792       ATOM   792   CB   TYR   93   −10.513   0.163   3.968   1.00   0.57   1SG   793       ATOM   793   CG   TYR   93   −9.712   −0.120   2.751   1.00   0.57   1SG   794       ATOM   794   CD1   TYR   93   −8.695   0.705   2.351   1.00   0.57   1SG   795       ATOM   795   CD2   TYR   93   −9.970   −1.267   2.035   1.00   0.57   1SG   796       ATOM   796   CE1   TYR   93   −7.979   0.401   1.220   1.00   0.57   1SG   797       ATOM   797   CE2   TYR   93   −9.257   −1.575   0.904   1.00   0.57   1SG   798       ATOM   798   CZ   TYR   93   −8.243   −0.742   0.504   1.00   0.57   1SG   799       ATOM   799   OH   TYR   93   −7.495   −1.041   −0.652   1.00   0.57   1SG   800       ATOM   800   C   TYR   93   −8.745   0.655   5.585   1.00   0.57   1SG   801       ATOM   801   O   TYR   93   −9.044   1.418   6.504   1.00   0.57   1SG   802       ATOM   802   N   ILE   94   −7.559   0.705   4.952   1.00   0.30   1SG   803       ATOM   803   CA   ILE   94   −6.622   1.741   5.251   1.00   0.30   1SG   804       ATOM   804   CB   ILE   94   −5.184   1.318   5.134   1.00   0.30   1SG   805       ATOM   805   CG2   ILE   94   −4.306   2.572   5.281   1.00   0.30   1SG   806       ATOM   806   CG1   ILE   94   −4.850   0.205   6.141   1.00   0.30   1SG   807       ATOM   807   CD1   ILE   94   −3.497   −0.459   5.884   1.00   0.30   1SG   808       ATOM   808   C   ILE   94   −6.849   2.759   4.190   1.00   0.30   1SG   809       ATOM   809   O   ILE   94   −6.697   2.476   3.002   1.00   0.30   1SG   810       ATOM   810   N   ASN   95   −7.257   3.975   4.588   1.00   0.29   1SG   811       ATOM   811   CA   ASN   95   −7.501   4.974   3.596   1.00   0.29   1SG   812       ATOM   812   CB   ASN   95   −8.848   5.691   3.787   1.00   0.29   1SG   813       ATOM   813   CG   ASN   95   −9.938   4.657   3.537   1.00   0.29   1SG   814       ATOM   814   OD1   ASN   95   −9.922   3.959   2.524   1.00   0.29   1SG   815       ATOM   815   ND2   ASN   95   −10.901   4.537   4.490   1.00   0.29   1SG   816       ATOM   816   C   ASN   95   −6.406   5.978   3.710   1.00   0.29   1SG   817       ATOM   817   O   ASN   95   −6.261   6.648   4.732   1.00   0.29   1SG   818       ATOM   818   N   MET   96   −5.592   6.096   2.643   1.00   0.47   1SG   819       ATOM   819   CA   MET   96   −4.509   7.028   2.674   1.00   0.47   1SG   820       ATOM   820   CB   MET   96   −3.208   6.505   2.030   1.00   0.47   1SG   821       ATOM   821   CG   MET   96   −3.313   6.252   0.520   1.00   0.47   1SG   822       ATOM   822   SD   MET   96   −1.763   5.793   −0.313   1.00   0.47   1SG   823       ATOM   823   CE   MET   96   −1.073   7.471   −0.342   1.00   0.47   1SG   824       ATOM   824   C   MET   96   −4.925   8.230   1.901   1.00   0.47   1SG   825       ATOM   825   O   MET   96   −5.271   8.151   0.723   1.00   0.47   1SG   826       ATOM   826   N   THR   97   −4.933   9.397   2.558   1.00   0.31   1SG   827       ATOM   827   CA   THR   97   −5.245   10.563   1.805   1.00   0.31   1SG   828       ATOM   828   CB   THR   97   −6.300   11.432   2.413   1.00   0.31   1SG   829       ATOM   829   OG1   THR   97   −7.523   10.723   2.521   1.00   0.31   1SG   830       ATOM   830   CG2   THR   97   −6.479   12.696   1.553   1.00   0.31   1SG   831       ATOM   831   C   THR   97   −3.986   11.338   1.741   1.00   0.31   1SG   832       ATOM   832   O   THR   97   −3.334   11.584   2.754   1.00   0.31   1SG   833       ATOM   833   N   GLY   98   −3.596   11.747   0.527   1.00   0.29   1SG   834       ATOM   834   CA   GLY   98   −2.370   12.467   0.468   1.00   0.29   1SG   835       ATOM   835   C   GLY   98   −2.248   13.055   −0.883   1.00   0.29   1SG   836       ATOM   836   O   GLY   98   −3.104   12.877   −1.748   1.00   0.29   1SG   837       ATOM   837   N   ASP   99   −1.159   13.812   −1.070   1.00   0.75   1SG   838       ATOM   838   CA   ASP   99   −0.892   14.412   −2.334   1.00   0.75   1SG   839       ATOM   839   CB   ASP   99   0.002   15.658   −2.234   1.00   0.75   1SG   840       ATOM   840   CG   ASP   99   −0.809   16.777   −1.612   1.00   0.75   1SG   841       ATOM   841   OD1   ASP   99   −2.022   16.862   −1.933   1.00   0.75   1SG   842       ATOM   842   OD2   ASP   99   −0.234   17.555   −0.805   1.00   0.75   1SG   843       ATOM   843   C   ASP   99   −0.138   13.408   −3.148   1.00   0.75   1SG   844       ATOM   844   O   ASP   99   0.085   13.607   −4.339   1.00   0.75   1SG   845       ATOM   845   N   CYS   100   0.268   12.288   −2.521   1.00   1.13   1SG   846       ATOM   846   CA   CYS   100   1.111   11.334   −3.187   1.00   1.13   1SG   847       ATOM   847   CB   CYS   100   2.366   10.981   −2.368   1.00   1.13   1SG   848       ATOM   848   SG   CYS   100   3.565   12.333   −2.122   1.00   1.13   1SG   849       ATOM   849   C   CYS   100   0.350   10.043   −3.364   1.00   1.13   1SG   850       ATOM   850   O   CYS   100   −0.870   10.008   −3.212   1.00   1.13   1SG   851       ATOM   851   N   ALA   101   1.067   8.947   −3.727   1.00   1.07   1SG   852       ATOM   852   CA   ALA   101   0.479   7.646   −3.935   1.00   1.07   1SG   853       ATOM   853   CB   ALA   101   0.398   7.244   −5.418   1.00   1.07   1SG   854       ATOM   854   C   ALA   101   1.352   6.632   −3.250   1.00   1.07   1SG   855       ATOM   855   O   ALA   101   2.089   6.965   −2.324   1.00   1.07   1SG   856       ATOM   856   N   SER   102   1.274   5.349   −3.672   1.00   1.01   1SG   857       ATOM   857   CA   SER   102   2.097   4.339   −3.060   1.00   1.01   1SG   858       ATOM   858   CB   SER   102   2.030   4.345   −1.521   1.00   1.01   1SG   859       ATOM   859   OG   SER   102   0.705   4.072   −1.087   1.00   1.01   1SG   860       ATOM   860   C   SER   102   1.623   2.993   −3.513   1.00   1.01   1SG   861       ATOM   861   O   SER   102   1.328   2.787   −4.689   1.00   1.01   1SG   862       ATOM   862   N   PHE   103   1.565   2.032   −2.565   1.00   1.14   1SG   863       ATOM   863   CA   PHE   103   1.117   0.697   −2.847   1.00   1.14   1SG   864       ATOM   864   CB   PHE   103   1.258   −0.258   −1.651   1.00   1.14   1SG   865       ATOM   865   CG   PHE   103   2.702   −0.332   −1.298   1.00   1.14   1SG   866       ATOM   866   CD1   PHE   103   3.561   −1.125   −2.022   1.00   1.14   1SG   867       ATOM   867   CD2   PHE   103   3.196   0.390   −0.236   1.00   1.14   1SG   868       ATOM   868   CE1   PHE   103   4.894   −1.192   −1.694   1.00   1.14   1SG   869       ATOM   869   CE2   PHE   103   4.528   0.325   0.097   1.00   1.14   1SG   870       ATOM   870   CZ   PHE   103   5.380   −0.467   −0.633   1.00   1.14   1SG   871       ATOM   871   C   PHE   103   −0.339   0.802   −3.140   1.00   1.14   1SG   872       ATOM   872   O   PHE   103   −1.127   1.160   −2.270   1.00   1.14   1SG   873       ATOM   873   N   ILE   104   −0.736   0.487   −4.384   1.00   1.10   1SG   874       ATOM   874   CA   ILE   104   −2.102   0.660   −4.778   1.00   1.10   1SG   875       ATOM   875   CB   ILE   104   −2.278   0.554   −6.279   1.00   1.10   1SG   876       ATOM   876   CG2   ILE   104   −1.954   −0.882   −6.723   1.00   1.10   1SG   877       ATOM   877   CG1   ILE   104   −3.656   1.070   −6.743   1.00   1.10   1SG   878       ATOM   878   CD1   ILE   104   −4.855   0.233   −6.296   1.00   1.10   1SG   879       ATOM   879   C   ILE   104   −3.008   −0.314   −4.076   1.00   1.10   1SG   880       ATOM   880   O   ILE   104   −4.002   0.087   −3.475   1.00   1.10   1SG   881       ATOM   881   N   LYS   105   −2.675   −1.616   −4.099   1.00   0.82   1SG   882       ATOM   882   CA   LYS   105   −3.562   −2.638   −3.611   1.00   0.82   1SG   883       ATOM   883   CB   LYS   105   −3.017   −4.052   −3.875   1.00   0.82   1SG   884       ATOM   884   CG   LYS   105   −3.978   −5.174   −3.474   1.00   0.82   1SG   885       ATOM   885   CD   LYS   105   −5.232   −5.250   −4.348   1.00   0.82   1SG   886       ATOM   886   CE   LYS   105   −6.193   −6.370   −3.945   1.00   0.82   1SG   887       ATOM   887   NZ   LYS   105   −7.373   −6.372   −4.839   1.00   0.82   1SG   888       ATOM   888   C   LYS   105   −3.814   −2.533   −2.138   1.00   0.82   1SG   889       ATOM   889   O   LYS   105   −4.952   −2.661   −1.688   1.00   0.82   1SG   890       ATOM   890   N   LYS   106   −2.764   −2.272   −1.345   1.00   0.54   1SG   891       ATOM   891   CA   LYS   106   −2.898   −2.340   0.080   1.00   0.54   1SG   892       ATOM   892   CB   LYS   106   −1.564   −2.085   0.799   1.00   0.54   1SG   893       ATOM   893   CG   LYS   106   −0.543   −3.201   0.562   1.00   0.54   1SG   894       ATOM   894   CD   LYS   106   −0.077   −3.314   −0.891   1.00   0.54   1SG   895       ATOM   895   CE   LYS   106   0.944   −4.431   −1.125   1.00   0.54   1SG   896       ATOM   896   NZ   LYS   106   1.332   −4.473   −2.553   1.00   0.54   1SG   897       ATOM   897   C   LYS   106   −3.899   −1.348   0.581   1.00   0.54   1SG   898       ATOM   898   O   LYS   106   −4.687   −1.654   1.477   1.00   0.54   1SG   899       ATOM   899   N   ARG   107   −3.919   −0.131   0.015   1.00   0.46   1SG   900       ATOM   900   CA   ARG   107   −4.794   0.847   0.589   1.00   0.46   1SG   901       ATOM   901   CB   ARG   107   −4.006   1.905   1.373   1.00   0.46   1SG   902       ATOM   902   CG   ARG   107   −3.018   2.672   0.491   1.00   0.46   1SG   903       ATOM   903   CD   ARG   107   −1.762   3.138   1.229   1.00   0.46   1SG   904       ATOM   904   NE   ARG   107   −0.727   2.079   1.044   1.00   0.46   1SG   905       ATOM   905   CZ   ARG   107   −0.670   1.009   1.889   1.00   0.46   1SG   906       ATOM   906   NH1   ARG   107   −1.560   0.903   2.918   1.00   0.46   1SG   907       ATOM   907   NH2   ARG   107   0.275   0.042   1.700   1.00   0.46   1SG   908       ATOM   908   C   ARG   107   −5.564   1.549   −0.487   1.00   0.46   1SG   909       ATOM   909   O   ARG   107   −5.363   1.311   −1.677   1.00   0.46   1SG   910       ATOM   910   N   LYS   108   −6.505   2.420   −0.059   1.00   0.60   1SG   911       ATOM   911   CA   LYS   108   −7.313   3.205   −0.947   1.00   0.60   1SG   912       ATOM   912   CB   LYS   108   −8.758   3.422   −0.456   1.00   0.60   1SG   913       ATOM   913   CG   LYS   108   −9.637   2.169   −0.449   1.00   0.60   1SG   914       ATOM   914   CD   LYS   108   −9.896   1.574   −1.834   1.00   0.60   1SG   915       ATOM   915   CE   LYS   108   −10.778   0.323   −1.798   1.00   0.60   1SG   916       ATOM   916   NZ   LYS   108   −11.015   −0.173   −3.171   1.00   0.60   1SG   917       ATOM   917   C   LYS   108   −6.677   4.552   −0.970   1.00   0.60   1SG   918       ATOM   918   O   LYS   108   −6.381   5.124   0.079   1.00   0.60   1SG   919       ATOM   919   N   TYR   109   −6.452   5.105   −2.174   1.00   0.85   1SG   920       ATOM   920   CA   TYR   109   −5.752   6.349   −2.211   1.00   0.85   1SG   921       ATOM   921   CB   TYR   109   −4.559   6.356   −3.187   1.00   0.85   1SG   922       ATOM   922   CG   TYR   109   −5.075   6.176   −4.575   1.00   0.85   1SG   923       ATOM   923   CD1   TYR   109   −5.456   7.265   −5.326   1.00   0.85   1SG   924       ATOM   924   CD2   TYR   109   −5.177   4.920   −5.127   1.00   0.85   1SG   925       ATOM   925   CE1   TYR   109   −5.930   7.103   −6.607   1.00   0.85   1SG   926       ATOM   926   CE2   TYR   109   −5.651   4.751   −6.407   1.00   0.85   1SG   927       ATOM   927   CZ   TYR   109   −6.028   5.844   −7.149   1.00   0.85   1SG   928       ATOM   928   OH   TYR   109   −6.514   5.675   −8.463   1.00   0.85   1SG   929       ATOM   929   C   TYR   109   −6.683   7.437   −2.620   1.00   0.85   1SG   930       ATOM   930   O   TYR   109   −7.515   7.277   −3.513   1.00   0.85   1SG   931       ATOM   931   N   ILE   110   −6.570   8.580   −1.923   1.00   0.95   1SG   932       ATOM   932   CA   ILE   110   −7.337   9.740   −2.250   1.00   0.95   1SG   933       ATOM   933   CB   ILE   110   −8.349   10.110   −1.209   1.00   0.95   1SG   934       ATOM   934   CG2   ILE   110   −9.028   11.400   −1.684   1.00   0.95   1SG   935       ATOM   935   CG1   ILE   110   −9.337   8.960   −0.958   1.00   0.95   1SG   936       ATOM   936   CD1   ILE   110   −8.705   7.755   −0.263   1.00   0.95   1SG   937       ATOM   937   C   ILE   110   −6.344   10.853   −2.273   1.00   0.95   1SG   938       ATOM   938   O   ILE   110   −5.402   10.861   −1.483   1.00   0.95   1SG   939       ATOM   939   N   THR   111   −6.505   11.821   −3.193   1.00   0.86   1SG   940       ATOM   940   CA   THR   111   −5.550   12.887   −3.206   1.00   0.86   1SG   941       ATOM   941   CB   THR   111   −4.696   12.922   −4.439   1.00   0.86   1SG   942       ATOM   942   OG1   THR   111   −3.657   13.878   −4.287   1.00   0.86   1SG   943       ATOM   943   CG2   THR   111   −5.579   13.279   −5.647   1.00   0.86   1SG   944       ATOM   944   C   THR   111   −6.294   14.177   −3.140   1.00   0.86   1SG   945       ATOM   945   O   THR   111   −7.383   14.309   −3.695   1.00   0.86   1SG   946       ATOM   946   N   GLU   112   −5.722   15.170   −2.432   1.00   0.91   1SG   947       ATOM   947   CA   GLU   112   −6.381   16.439   −2.371   1.00   0.91   1SG   948       ATOM   948   CB   GLU   112   −5.915   17.377   −1.244   1.00   0.91   1SG   949       ATOM   949   CG   GLU   112   −4.504   17.916   −1.472   1.00   0.91   1SG   950       ATOM   950   CD   GLU   112   −4.261   19.110   −0.559   1.00   0.91   1SG   951       ATOM   951   OE1   GLU   112   −4.501   18.984   0.671   1.00   0.91   1SG   952       ATOM   952   OE2   GLU   112   −3.831   20.171   −1.088   1.00   0.91   1SG   953       ATOM   953   C   GLU   112   −6.039   17.134   −3.646   1.00   0.91   1SG   954       ATOM   954   O   GLU   112   −5.383   16.572   −4.522   1.00   0.91   1SG   955       ATOM   955   N   PRO   113   −6.487   18.349   −3.769   1.00   1.07   1SG   956       ATOM   956   CA   PRO   113   −6.199   19.065   −4.981   1.00   1.07   1SG   957       ATOM   957   CD   PRO   113   −7.809   18.670   −3.257   1.00   1.07   1SG   958       ATOM   958   CB   PRO   113   −7.262   20.155   −5.096   1.00   1.07   1SG   959       ATOM   959   CG   PRO   113   −8.455   19.579   −4.314   1.00   1.07   1SG   960       ATOM   960   C   PRO   113   −4.799   19.595   −4.996   1.00   1.07   1SG   961       ATOM   961   O   PRO   113   −4.248   19.885   −3.935   1.00   1.07   1SG   962       ATOM   962   N   LEU   114   −4.212   19.704   −6.204   1.00   0.85   1SG   963       ATOM   963   CA   LEU   114   −2.871   20.163   −6.427   1.00   0.85   1SG   964       ATOM   964   CB   LEU   114   −2.404   19.929   −7.878   1.00   0.85   1SG   965       ATOM   965   CG   LEU   114   −0.969   20.404   −8.197   1.00   0.85   1SG   966       ATOM   966   CD2   LEU   114   0.027   19.845   −7.171   1.00   0.85   1SG   967       ATOM   967   CD1   LEU   114   −0.863   21.931   −8.351   1.00   0.85   1SG   968       ATOM   968   C   LEU   114   −2.772   21.633   −6.134   1.00   0.85   1SG   969       ATOM   969   O   LEU   114   −1.737   22.077   −5.638   1.00   0.85   1SG   970       ATOM   970   N   SER   115   −3.844   22.390   −6.446   1.00   0.36   1SG   971       ATOM   971   CA   SER   115   −3.869   23.828   −6.365   1.00   0.36   1SG   972       ATOM   972   CB   SER   115   −5.288   24.421   −6.410   1.00   0.36   1SG   973       ATOM   973   OG   SER   115   −6.016   24.030   −5.254   1.00   0.36   1SG   974       ATOM   974   C   SER   115   −3.212   24.308   −5.113   1.00   0.36   1SG   975       ATOM   975   O   SER   115   −3.489   23.832   −4.013   1.00   0.36   1SG   976       ATOM   976   N   LYS   116   −2.290   25.275   −5.283   1.00   0.21   1SG   977       ATOM   977   CA   LYS   116   −1.554   25.825   −4.188   1.00   0.21   1SG   978       ATOM   978   CB   LYS   116   −0.169   26.354   −4.601   1.00   0.21   1SG   979       ATOM   979   CG   LYS   116   0.759   25.252   −5.120   1.00   0.21   1SG   980       ATOM   980   CD   LYS   116   1.989   25.774   −5.865   1.00   0.21   1SG   981       ATOM   981   CE   LYS   116   2.907   24.662   −6.378   1.00   0.21   1SG   982       ATOM   982   NZ   LYS   116   4.042   25.244   −7.129   1.00   0.21   1SG   983       ATOM   983   C   LYS   116   −2.340   26.969   −3.644   1.00   0.21   1SG   984       ATOM   984   O   LYS   116   −3.291   27.438   −4.268   1.00   0.21   1SG   985       ATOM   985   N   GLU   117   −1.966   27.437   −2.438   1.00   0.47   1SG   986       ATOM   986   CA   GLU   117   −2.667   28.531   −1.841   1.00   0.47   1SG   987       ATOM   987   CB   GLU   117   −3.248   28.210   −0.453   1.00   0.47   1SG   988       ATOM   988   CG   GLU   117   −4.415   27.222   −0.498   1.00   0.47   1SG   989       ATOM   989   CD   GLU   117   −3.862   25.857   −0.877   1.00   0.47   1SG   990       ATOM   990   OE1   GLU   117   −2.855   25.431   −0.251   1.00   0.47   1SG   991       ATOM   991   OE2   GLU   117   −4.436   25.224   −1.804   1.00   0.47   1SG   992       ATOM   992   C   GLU   117   −1.697   29.652   −1.671   1.00   0.47   1SG   993       ATOM   993   O   GLU   117   −0.497   29.435   −1.513   1.00   0.47   1SG   994       ATOM   994   N   GLU   118   −2.205   30.898   −1.723   1.00   0.70   1SG   995       ATOM   995   CA   GLU   118   −1.345   32.029   −1.546   1.00   0.70   1SG   996       ATOM   996   CB   GLU   118   −1.883   33.322   −2.185   1.00   0.70   1SG   997       ATOM   997   CG   GLU   118   −0.958   34.530   −2.014   1.00   0.70   1SG   998       ATOM   998   CD   GLU   118   0.182   34.405   −3.015   1.00   0.70   1SG   999       ATOM   999   OE1   GLU   118   0.191   33.405   −3.781   1.00   0.70   1SG   1000       ATOM   1000   OE2   GLU   118   1.058   35.310   −3.029   1.00   0.70   1SG   1001       ATOM   1001   C   GLU   118   −1.260   32.258   −0.075   1.00   0.70   1SG   1002       ATOM   1002   O   GLU   118   −2.278   32.324   0.614   1.00   0.70   1SG   1003       ATOM   1003   N   ALA   119   −0.029   32.366   0.453   1.00   0.64   1SG   1004       ATOM   1004   CA   ALA   119   0.105   32.559   1.864   1.00   0.64   1SG   1005       ATOM   1005   CB   ALA   119   0.342   31.252   2.638   1.00   0.64   1SG   1006       ATOM   1006   C   ALA   119   1.300   33.419   2.094   1.00   0.64   1SG   1007       ATOM   1007   O   ALA   119   1.618   34.301   1.297   1.00   0.64   1SG   1008       ATOM   1008   N   GLY   120   1.980   33.177   3.230   1.00   0.62   1SG   1009       ATOM   1009   CA   GLY   120   3.147   33.924   3.577   1.00   0.62   1SG   1010       ATOM   1010   C   GLY   120   4.329   33.129   3.133   1.00   0.62   1SG   1011       ATOM   1011   O   GLY   120   4.304   32.485   2.086   1.00   0.62   1SG   1012       ATOM   1012   N   PHE   121   5.414   33.177   3.928   1.00   0.67   1SG   1013       ATOM   1013   CA   PHE   121   6.625   32.493   3.588   1.00   0.67   1SG   1014       ATOM   1014   CB   PHE   121   7.808   32.888   4.490   1.00   0.67   1SG   1015       ATOM   1015   CG   PHE   121   8.086   34.329   4.238   1.00   0.67   1SG   1016       ATOM   1016   CD1   PHE   121   7.341   35.301   4.864   1.00   0.67   1SG   1017       ATOM   1017   CD2   PHE   121   9.092   34.707   3.380   1.00   0.67   1SG   1018       ATOM   1018   CE1   PHE   121   7.594   36.633   4.635   1.00   0.67   1SG   1019       ATOM   1019   CE2   PHE   121   9.350   36.037   3.147   1.00   0.67   1SG   1020       ATOM   1020   CZ   PHE   121   8.600   37.002   3.774   1.00   0.67   1SG   1021       ATOM   1021   C   PHE   121   6.442   31.005   3.682   1.00   0.67   1SG   1022       ATOM   1022   O   PHE   121   6.871   30.287   2.780   1.00   0.67   1SG   1023       ATOM   1023   N   PRO   122   5.827   30.493   4.718   1.00   0.49   1SG   1024       ATOM   1024   CA   PRO   122   5.730   29.060   4.818   1.00   0.49   1SG   1025       ATOM   1025   CD   PRO   122   5.903   31.114   6.029   1.00   0.49   1SG   1026       ATOM   1026   CB   PRO   122   5.555   28.738   6.302   1.00   0.49   1SG   1027       ATOM   1027   CG   PRO   122   5.247   30.091   6.967   1.00   0.49   1SG   1028       ATOM   1028   C   PRO   122   4.680   28.464   3.937   1.00   0.49   1SG   1029       ATOM   1029   O   PRO   122   3.497   28.567   4.260   1.00   0.49   1SG   1030       ATOM   1030   N   ILE   123   5.101   27.817   2.834   1.00   0.27   1SG   1031       ATOM   1031   CA   ILE   123   4.203   27.190   1.910   1.00   0.27   1SG   1032       ATOM   1032   CB   ILE   123   4.881   26.851   0.614   1.00   0.27   1SG   1033       ATOM   1033   CG2   ILE   123   3.862   26.123   −0.279   1.00   0.27   1SG   1034       ATOM   1034   CG1   ILE   123   5.473   28.116   −0.031   1.00   0.27   1SG   1035       ATOM   1035   CD1   ILE   123   6.452   27.820   −1.167   1.00   0.27   1SG   1036       ATOM   1036   C   ILE   123   3.724   25.899   2.496   1.00   0.27   1SG   1037       ATOM   1037   O   ILE   123   2.540   25.569   2.431   1.00   0.27   1SG   1038       ATOM   1038   N   ALA   124   4.657   25.149   3.114   1.00   0.15   1SG   1039       ATOM   1039   CA   ALA   124   4.393   23.825   3.595   1.00   0.15   1SG   1040       ATOM   1040   CB   ALA   124   5.629   23.163   4.227   1.00   0.15   1SG   1041       ATOM   1041   C   ALA   124   3.326   23.843   4.637   1.00   0.15   1SG   1042       ATOM   1042   O   ALA   124   2.424   23.007   4.617   1.00   0.15   1SG   1043       ATOM   1043   N   TYR   125   3.381   24.811   5.568   1.00   0.18   1SG   1044       ATOM   1044   CA   TYR   125   2.432   24.812   6.644   1.00   0.18   1SG   1045       ATOM   1045   CB   TYR   125   2.636   25.976   7.630   1.00   0.18   1SG   1046       ATOM   1046   CG   TYR   125   3.925   25.765   8.351   1.00   0.18   1SG   1047       ATOM   1047   CD1   TYR   125   5.116   26.131   7.772   1.00   0.18   1SG   1048       ATOM   1048   CD2   TYR   125   3.944   25.207   9.609   1.00   0.18   1SG   1049       ATOM   1049   CE1   TYR   125   6.308   25.946   8.429   1.00   0.18   1SG   1050       ATOM   1050   CE2   TYR   125   5.133   25.017   10.275   1.00   0.18   1SG   1051       ATOM   1051   CZ   TYR   125   6.317   25.388   9.684   1.00   0.18   1SG   1052       ATOM   1052   OH   TYR   125   7.539   25.195   10.363   1.00   0.18   1SG   1053       ATOM   1053   C   TYR   125   1.044   24.929   6.096   1.00   0.18   1SG   1054       ATOM   1054   O   TYR   125   0.121   24.270   6.572   1.00   0.18   1SG   1055       ATOM   1055   N   SER   126   0.840   25.790   5.089   1.00   0.37   1SG   1056       ATOM   1056   CA   SER   126   −0.483   25.928   4.553   1.00   0.37   1SG   1057       ATOM   1057   CB   SER   126   −0.585   27.058   3.512   1.00   0.37   1SG   1058       ATOM   1058   OG   SER   126   0.247   26.776   2.396   1.00   0.37   1SG   1059       ATOM   1059   C   SER   126   −0.874   24.646   3.885   1.00   0.37   1SG   1060       ATOM   1060   O   SER   126   −1.990   24.156   4.050   1.00   0.37   1SG   1061       ATOM   1061   N   ILE   127   0.050   24.047   3.117   1.00   0.52   1SG   1062       ATOM   1062   CA   ILE   127   −0.312   22.856   2.405   1.00   0.52   1SG   1063       ATOM   1063   CB   ILE   127   0.808   22.318   1.558   1.00   0.52   1SG   1064       ATOM   1064   CG2   ILE   127   0.340   20.981   0.959   1.00   0.52   1SG   1065       ATOM   1065   CG1   ILE   127   1.235   23.346   0.495   1.00   0.52   1SG   1066       ATOM   1066   CD1   ILE   127   0.127   23.707   −0.494   1.00   0.52   1SG   1067       ATOM   1067   C   ILE   127   −0.663   21.794   3.394   1.00   0.52   1SG   1068       ATOM   1068   O   ILE   127   −1.669   21.099   3.241   1.00   0.52   1SG   1069       ATOM   1069   N   VAL   128   0.146   21.670   4.464   1.00   0.69   1SG   1070       ATOM   1070   CA   VAL   128   −0.087   20.607   5.391   1.00   0.69   1SG   1071       ATOM   1071   CB   VAL   128   0.923   20.538   6.507   1.00   0.69   1SG   1072       ATOM   1072   CG1   VAL   128   0.765   21.756   7.424   1.00   0.69   1SG   1073       ATOM   1073   CG2   VAL   128   0.750   19.197   7.238   1.00   0.69   1SG   1074       ATOM   1074   C   VAL   128   −1.449   20.778   5.952   1.00   0.69   1SG   1075       ATOM   1075   O   VAL   128   −2.205   19.812   5.991   1.00   0.69   1SG   1076       ATOM   1076   N   VAL   129   −1.839   22.020   6.316   1.00   0.89   1SG   1077       ATOM   1077   CA   VAL   129   −3.145   22.236   6.876   1.00   0.89   1SG   1078       ATOM   1078   CB   VAL   129   −3.381   23.638   7.349   1.00   0.89   1SG   1079       ATOM   1079   CG1   VAL   129   −2.178   24.053   8.214   1.00   0.89   1SG   1080       ATOM   1080   CG2   VAL   129   −3.688   24.544   6.151   1.00   0.89   1SG   1081       ATOM   1081   C   VAL   129   −4.142   21.959   5.790   1.00   0.89   1SG   1082       ATOM   1082   O   VAL   129   −3.795   21.428   4.739   1.00   0.89   1SG   1083       ATOM   1083   N   HIS   130   −5.434   22.280   6.018   1.00   1.04   1SG   1084       ATOM   1084   CA   HIS   130   −6.499   22.020   5.073   1.00   1.04   1SG   1085       ATOM   1085   ND1   HIS   130   −8.140   24.847   4.450   1.00   1.04   1SG   1086       ATOM   1086   CG   HIS   130   −6.849   24.399   4.282   1.00   1.04   1SG   1087       ATOM   1087   CB   HIS   130   −6.496   22.996   3.884   1.00   1.04   1SG   1088       ATOM   1088   NE2   HIS   130   −6.806   26.568   4.901   1.00   1.04   1SG   1089       ATOM   1089   CD2   HIS   130   −6.047   25.464   4.560   1.00   1.04   1SG   1090       ATOM   1090   CE1   HIS   130   −8.055   26.149   4.819   1.00   1.04   1SG   1091       ATOM   1091   C   HIS   130   −6.376   20.617   4.550   1.00   1.04   1SG   1092       ATOM   1092   O   HIS   130   −6.790   20.297   3.438   1.00   1.04   1SG   1093       ATOM   1093   N   HIS   131   −5.799   19.755   5.395   1.00   1.19   1SG   1094       ATOM   1094   CA   HIS   131   −5.388   18.409   5.179   1.00   1.19   1SG   1095       ATOM   1095   ND1   HIS   131   −4.557   15.943   2.875   1.00   1.19   1SG   1096       ATOM   1096   CG   HIS   131   −3.964   16.904   3.663   1.00   1.19   1SG   1097       ATOM   1097   CB   HIS   131   −4.520   18.276   3.912   1.00   1.19   1SG   1098       ATOM   1098   NE2   HIS   131   −2.661   15.060   3.629   1.00   1.19   1SG   1099       ATOM   1099   CD2   HIS   131   −2.807   16.346   4.117   1.00   1.19   1SG   1100       ATOM   1100   CE1   HIS   131   −3.736   14.862   2.889   1.00   1.19   1SG   1101       ATOM   1101   C   HIS   131   −4.479   18.265   6.347   1.00   1.19   1SG   1102       ATOM   1102   O   HIS   131   −3.845   17.233   6.553   1.00   1.19   1SG   1103       ATOM   1103   N   LYS   132   −4.492   19.351   7.149   1.00   1.20   1SG   1104       ATOM   1104   CA   LYS   132   −3.679   19.708   8.280   1.00   1.20   1SG   1105       ATOM   1105   CB   LYS   132   −4.387   20.783   9.113   1.00   1.20   1SG   1106       ATOM   1106   CG   LYS   132   −3.540   21.784   9.868   1.00   1.20   1SG   1107       ATOM   1107   CD   LYS   132   −4.443   22.770   10.616   1.00   1.20   1SG   1108       ATOM   1108   CE   LYS   132   −4.320   24.227   10.220   1.00   1.20   1SG   1109       ATOM   1109   NZ   LYS   132   −3.172   24.808   10.934   1.00   1.20   1SG   1110       ATOM   1110   C   LYS   132   −3.382   18.506   9.104   1.00   1.20   1SG   1111       ATOM   1111   O   LYS   132   −4.109   17.520   9.054   1.00   1.20   1SG   1112       ATOM   1112   N   ILE   133   −2.287   18.563   9.900   1.00   1.06   1SG   1113       ATOM   1113   CA   ILE   133   −1.887   17.422   10.675   1.00   1.06   1SG   1114       ATOM   1114   CB   ILE   133   −0.442   17.490   11.096   1.00   1.06   1SG   1115       ATOM   1115   CG2   ILE   133   −0.051   16.190   11.826   1.00   1.06   1SG   1116       ATOM   1116   CG1   ILE   133   0.433   17.706   9.850   1.00   1.06   1SG   1117       ATOM   1117   CD1   ILE   133   1.893   18.027   10.177   1.00   1.06   1SG   1118       ATOM   1118   C   ILE   133   −2.760   17.361   11.892   1.00   1.06   1SG   1119       ATOM   1119   O   ILE   133   −2.312   17.146   13.017   1.00   1.06   1SG   1120       ATOM   1120   N   GLU   134   −4.063   17.572   11.668   1.00   1.20   1SG   1121       ATOM   1121   CA   GLU   134   −5.095   17.459   12.647   1.00   1.20   1SG   1122       ATOM   1122   CB   GLU   134   −4.843   18.237   13.942   1.00   1.20   1SG   1123       ATOM   1123   CG   GLU   134   −5.931   17.973   14.982   1.00   1.20   1SG   1124       ATOM   1124   CD   GLU   134   −5.513   18.655   16.268   1.00   1.20   1SG   1125       ATOM   1125   OE1   GLU   134   −4.647   19.569   16.187   1.00   1.20   1SG   1126       ATOM   1126   OE2   GLU   134   −6.048   18.276   17.340   1.00   1.20   1SG   1127       ATOM   1127   C   GLU   134   −6.258   18.090   11.984   1.00   1.20   1SG   1128       ATOM   1128   O   GLU   134   −7.385   17.601   12.049   1.00   1.20   1SG   1129       ATOM   1129   N   MET   135   −5.984   19.205   11.286   1.00   1.28   1SG   1130       ATOM   1130   CA   MET   135   −7.042   19.802   10.550   1.00   1.28   1SG   1131       ATOM   1131   CB   MET   135   −7.001   21.333   10.484   1.00   1.28   1SG   1132       ATOM   1132   CG   MET   135   −8.257   21.936   9.859   1.00   1.28   1SG   1133       ATOM   1133   SD   MET   135   −9.764   21.695   10.845   1.00   1.28   1SG   1134       ATOM   1134   CE   MET   135   −9.993   19.988   10.278   1.00   1.28   1SG   1135       ATOM   1135   C   MET   135   −6.888   19.270   9.173   1.00   1.28   1SG   1136       ATOM   1136   O   MET   135   −6.826   19.998   8.183   1.00   1.28   1SG   1137       ATOM   1137   N   LEU   136   −6.902   17.930   9.090   1.00   0.96   1SG   1138       ATOM   1138   CA   LEU   136   −6.792   17.117   7.925   1.00   0.96   1SG   1139       ATOM   1139   CB   LEU   136   −6.800   15.592   8.191   1.00   0.96   1SG   1140       ATOM   1140   CG   LEU   136   −5.597   14.946   8.912   1.00   0.96   1SG   1141       ATOM   1141   CD2   LEU   136   −5.423   15.483   10.342   1.00   0.96   1SG   1142       ATOM   1142   CD1   LEU   136   −4.326   14.988   8.050   1.00   0.96   1SG   1143       ATOM   1143   C   LEU   136   −8.022   17.349   7.117   1.00   0.96   1SG   1144       ATOM   1144   O   LEU   136   −8.169   16.727   6.081   1.00   0.96   1SG   1145       ATOM   1145   N   ASP   137   −8.910   18.269   7.551   1.00   0.66   1SG   1146       ATOM   1146   CA   ASP   137   −10.289   18.473   7.222   1.00   0.66   1SG   1147       ATOM   1147   CB   ASP   137   −10.730   19.940   7.386   1.00   0.66   1SG   1148       ATOM   1148   CG   ASP   137   −9.976   20.778   6.354   1.00   0.66   1SG   1149       ATOM   1149   OD1   ASP   137   −8.807   20.432   6.039   1.00   0.66   1SG   1150       ATOM   1150   OD2   ASP   137   −10.557   21.788   5.868   1.00   0.66   1SG   1151       ATOM   1151   C   ASP   137   −10.644   18.085   5.820   1.00   0.66   1SG   1152       ATOM   1152   O   ASP   137   −11.740   17.560   5.629   1.00   0.66   1SG   1153       ATOM   1153   N   ARG   138   −9.811   18.339   4.791   1.00   0.54   1SG   1154       ATOM   1154   CA   ARG   138   −10.267   17.894   3.495   1.00   0.54   1SG   1155       ATOM   1155   CB   ARG   138   −9.298   18.222   2.347   1.00   0.54   1SG   1156       ATOM   1156   CG   ARG   138   −9.108   19.717   2.075   1.00   0.54   1SG   1157       ATOM   1157   CD   ARG   138   −8.189   19.991   0.879   1.00   0.54   1SG   1158       ATOM   1158   NE   ARG   138   −7.876   21.449   0.857   1.00   0.54   1SG   1159       ATOM   1159   CZ   ARG   138   −8.738   22.338   0.288   1.00   0.54   1SG   1160       ATOM   1160   NH1   ARG   138   −9.949   21.916   −0.183   1.00   0.54   1SG   1161       ATOM   1161   NH2   ARG   138   −8.386   23.656   0.197   1.00   0.54   1SG   1162       ATOM   1162   C   ARG   138   −10.439   16.395   3.536   1.00   0.54   1SG   1163       ATOM   1163   O   ARG   138   −11.459   15.853   3.106   1.00   0.54   1SG   1164       ATOM   1164   N   LEU   139   −9.431   15.702   4.096   1.00   0.46   1SG   1165       ATOM   1165   CA   LEU   139   −9.362   14.282   4.320   1.00   0.46   1SG   1166       ATOM   1166   CB   LEU   139   −7.985   13.847   4.857   1.00   0.46   1SG   1167       ATOM   1167   CG   LEU   139   −7.697   12.335   4.820   1.00   0.46   1SG   1168       ATOM   1168   CD2   LEU   139   −8.738   11.471   5.538   1.00   0.46   1SG   1169       ATOM   1169   CD1   LEU   139   −6.267   12.058   5.303   1.00   0.46   1SG   1170       ATOM   1170   C   LEU   139   −10.409   13.884   5.325   1.00   0.46   1SG   1171       ATOM   1171   O   LEU   139   −11.077   12.865   5.155   1.00   0.46   1SG   1172       ATOM   1172   N   LEU   140   −10.598   14.671   6.406   1.00   0.61   1SG   1173       ATOM   1173   CA   LEU   140   −11.583   14.234   7.366   1.00   0.61   1SG   1174       ATOM   1174   CB   LEU   140   −11.821   15.140   8.586   1.00   0.61   1SG   1175       ATOM   1175   CG   LEU   140   −10.724   15.147   9.659   1.00   0.61   1SG   1176       ATOM   1176   CD2   LEU   140   −11.281   15.587   11.021   1.00   0.61   1SG   1177       ATOM   1177   CD1   LEU   140   −9.518   15.970   9.234   1.00   0.61   1SG   1178       ATOM   1178   C   LEU   140   −12.912   14.207   6.698   1.00   0.61   1SG   1179       ATOM   1179   O   LEU   140   −13.741   13.334   6.958   1.00   0.61   1SG   1180       ATOM   1180   N   ARG   141   −13.158   15.196   5.826   1.00   0.69   1SG   1181       ATOM   1181   CA   ARG   141   −14.416   15.238   5.149   1.00   0.69   1SG   1182       ATOM   1182   CB   ARG   141   −14.536   16.402   4.150   1.00   0.69   1SG   1183       ATOM   1183   CG   ARG   141   −14.533   17.778   4.820   1.00   0.69   1SG   1184       ATOM   1184   CD   ARG   141   −14.827   18.927   3.850   1.00   0.69   1SG   1185       ATOM   1185   NE   ARG   141   −16.252   18.814   3.425   1.00   0.69   1SG   1186       ATOM   1186   CZ   ARG   141   −16.791   19.726   2.562   1.00   0.69   1SG   1187       ATOM   1187   NH1   ARG   141   −16.040   20.768   2.097   1.00   0.69   1SG   1188       ATOM   1188   NH2   ARG   141   −18.086   19.589   2.155   1.00   0.69   1SG   1189       ATOM   1189   C   ARG   141   −14.534   13.977   4.364   1.00   0.69   1SG   1190       ATOM   1190   O   ARG   141   −15.602   13.368   4.314   1.00   0.69   1SG   1191       ATOM   1191   N   ALA   142   −13.413   13.543   3.759   1.00   0.48   1SG   1192       ATOM   1192   CA   ALA   142   −13.400   12.364   2.948   1.00   0.48   1SG   1193       ATOM   1193   CB   ALA   142   −11.999   12.041   2.392   1.00   0.48   1SG   1194       ATOM   1194   C   ALA   142   −13.820   11.204   3.784   1.00   0.48   1SG   1195       ATOM   1195   O   ALA   142   −14.623   10.385   3.337   1.00   0.48   1SG   1196       ATOM   1196   N   ILE   143   −13.324   11.106   5.032   1.00   0.46   1SG   1197       ATOM   1197   CA   ILE   143   −13.677   9.955   5.801   1.00   0.46   1SG   1198       ATOM   1198   CB   ILE   143   −13.013   9.821   7.133   1.00   0.46   1SG   1199       ATOM   1199   CG2   ILE   143   −13.630   10.847   8.102   1.00   0.46   1SG   1200       ATOM   1200   CG1   ILE   143   −13.202   8.359   7.577   1.00   0.46   1SG   1201       ATOM   1201   CD1   ILE   143   −12.144   7.818   8.535   1.00   0.46   1SG   1202       ATOM   1202   C   ILE   143   −15.142   9.974   6.006   1.00   0.46   1SG   1203       ATOM   1203   O   ILE   143   −15.734   8.926   6.230   1.00   0.46   1SG   1204       ATOM   1204   N   TYR   144   −15.763   11.166   5.969   1.00   0.57   1SG   1205       ATOM   1205   CA   TYR   144   −17.190   11.294   6.070   1.00   0.57   1SG   1206       ATOM   1206   CB   TYR   144   −17.699   12.740   6.111   1.00   0.57   1SG   1207       ATOM   1207   CG   TYR   144   −17.527   13.196   7.506   1.00   0.57   1SG   1208       ATOM   1208   CD1   TYR   144   −16.333   13.731   7.927   1.00   0.57   1SG   1209       ATOM   1209   CD2   TYR   144   −18.568   13.071   8.391   1.00   0.57   1SG   1210       ATOM   1210   CE1   TYR   144   −16.176   14.141   9.227   1.00   0.57   1SG   1211       ATOM   1211   CE2   TYR   144   −18.410   13.483   9.692   1.00   0.57   1SG   1212       ATOM   1212   CZ   TYR   144   −17.220   14.018   10.114   1.00   0.57   1SG   1213       ATOM   1213   OH   TYR   144   −17.069   14.437   11.453   1.00   0.57   1SG   1214       ATOM   1214   C   TYR   144   −17.858   10.666   4.895   1.00   0.57   1SG   1215       ATOM   1215   O   TYR   144   −18.966   10.153   5.045   1.00   0.57   1SG   1216       ATOM   1216   N   MET   145   −17.202   10.679   3.710   1.00   0.55   1SG   1217       ATOM   1217   CA   MET   145   −17.802   10.136   2.522   1.00   0.55   1SG   1218       ATOM   1218   CB   MET   145   −16.849   10.139   1.303   1.00   0.55   1SG   1219       ATOM   1219   CG   MET   145   −16.623   11.560   0.746   1.00   0.55   1SG   1220       ATOM   1220   SD   MET   145   −15.504   11.688   −0.689   1.00   0.55   1SG   1221       ATOM   1221   CE   MET   145   −15.835   13.430   −1.088   1.00   0.55   1SG   1222       ATOM   1222   C   MET   145   −18.205   8.737   2.856   1.00   0.55   1SG   1223       ATOM   1223   O   MET   145   −19.301   8.296   2.501   1.00   0.55   1SG   1224       ATOM   1224   N   PRO   146   −17.378   8.007   3.539   1.00   0.70   1SG   1225       ATOM   1225   CA   PRO   146   −17.871   6.771   4.062   1.00   0.70   1SG   1226       ATOM   1226   CD   PRO   146   −15.971   7.907   3.186   1.00   0.70   1SG   1227       ATOM   1227   CB   PRO   146   −16.648   5.898   4.358   1.00   0.70   1SG   1228       ATOM   1228   CG   PRO   146   −15.433   6.826   4.141   1.00   0.70   1SG   1229       ATOM   1229   C   PRO   146   −18.539   7.247   5.299   1.00   0.70   1SG   1230       ATOM   1230   O   PRO   146   −17.815   7.534   6.239   1.00   0.70   1SG   1231       ATOM   1231   N   GLN   147   −19.874   7.326   5.380   1.00   0.87   1SG   1232       ATOM   1232   CA   GLN   147   −20.424   7.905   6.572   1.00   0.87   1SG   1233       ATOM   1233   CB   GLN   147   −21.962   8.039   6.513   1.00   0.87   1SG   1234       ATOM   1234   CG   GLN   147   −22.765   6.741   6.309   1.00   0.87   1SG   1235       ATOM   1235   CD   GLN   147   −22.882   6.486   4.805   1.00   0.87   1SG   1236       ATOM   1236   OE1   GLN   147   −23.412   7.305   4.051   1.00   0.87   1SG   1237       ATOM   1237   NE2   GLN   147   −22.367   5.317   4.341   1.00   0.87   1SG   1238       ATOM   1238   C   GLN   147   −20.066   7.054   7.746   1.00   0.87   1SG   1239       ATOM   1239   O   GLN   147   −20.707   6.040   7.997   1.00   0.87   1SG   1240       ATOM   1240   N   ASN   148   −19.019   7.412   8.515   1.00   0.73   1SG   1241       ATOM   1241   CA   ASN   148   −18.657   6.585   9.618   1.00   0.73   1SG   1242       ATOM   1242   CB   ASN   148   −17.585   5.529   9.297   1.00   0.73   1SG   1243       ATOM   1243   CG   ASN   148   −17.777   4.444   10.362   1.00   0.73   1SG   1244       ATOM   1244   OD1   ASN   148   −16.842   3.769   10.781   1.00   0.73   1SG   1245       ATOM   1245   ND2   ASN   148   −19.050   4.263   10.796   1.00   0.73   1SG   1246       ATOM   1246   C   ASN   148   −18.139   7.472   10.698   1.00   0.73   1SG   1247       ATOM   1247   O   ASN   148   −17.276   8.315   10.477   1.00   0.73   1SG   1248       ATOM   1248   N   PHE   149   −18.666   7.275   11.927   1.00   0.57   1SG   1249       ATOM   1249   CA   PHE   149   −18.370   8.035   13.104   1.00   0.57   1SG   1250       ATOM   1250   CB   PHE   149   −19.385   7.802   14.249   1.00   0.57   1SG   1251       ATOM   1251   CG   PHE   149   −20.545   8.743   14.165   1.00   0.57   1SG   1252       ATOM   1252   CD1   PHE   149   −21.627   8.586   13.328   1.00   0.57   1SG   1253       ATOM   1253   CD2   PHE   149   −20.519   9.825   15.010   1.00   0.57   1SG   1254       ATOM   1254   CE1   PHE   149   −22.645   9.517   13.346   1.00   0.57   1SG   1255       ATOM   1255   CE2   PHE   149   −21.525   10.755   15.034   1.00   0.57   1SG   1256       ATOM   1256   CZ   PHE   149   −22.598   10.595   14.196   1.00   0.57   1SG   1257       ATOM   1257   C   PHE   149   −16.973   7.844   13.653   1.00   0.57   1SG   1258       ATOM   1258   O   PHE   149   −16.513   8.666   14.447   1.00   0.57   1SG   1259       ATOM   1259   N   TYR   150   −16.249   6.740   13.370   1.00   0.60   1SG   1260       ATOM   1260   CA   TYR   150   −14.970   6.700   14.029   1.00   0.60   1SG   1261       ATOM   1261   CB   TYR   150   −14.752   5.456   14.921   1.00   0.60   1SG   1262       ATOM   1262   CG   TYR   150   −15.870   5.363   15.893   1.00   0.60   1SG   1263       ATOM   1263   CD1   TYR   150   −15.840   6.069   17.073   1.00   0.60   1SG   1264       ATOM   1264   CD2   TYR   150   −16.956   4.572   15.601   1.00   0.60   1SG   1265       ATOM   1265   CE1   TYR   150   −16.890   5.963   17.954   1.00   0.60   1SG   1266       ATOM   1266   CE2   TYR   150   −18.004   4.463   16.478   1.00   0.60   1SG   1267       ATOM   1267   CZ   TYR   150   −17.967   5.163   17.658   1.00   0.60   1SG   1268       ATOM   1268   OH   TYR   150   −19.035   5.064   18.575   1.00   0.60   1SG   1269       ATOM   1269   C   TYR   150   −13.870   6.621   13.013   1.00   0.60   1SG   1270       ATOM   1270   O   TYR   150   −14.086   6.229   11.869   1.00   0.60   1SG   1271       ATOM   1271   N   CYS   151   −12.652   7.051   13.406   1.00   0.62   1SG   1272       ATOM   1272   CA   CYS   151   −11.523   6.867   12.552   1.00   0.62   1SG   1273       ATOM   1273   CB   CYS   151   −11.402   7.872   11.384   1.00   0.62   1SG   1274       ATOM   1274   SG   CYS   151   −10.383   9.316   11.800   1.00   0.62   1SG   1275       ATOM   1275   C   CYS   151   −10.306   7.061   13.394   1.00   0.62   1SG   1276       ATOM   1276   O   CYS   151   −10.311   7.801   14.378   1.00   0.62   1SG   1277       ATOM   1277   N   ILE   152   −9.211   6.384   13.031   1.00   0.50   1SG   1278       ATOM   1278   CA   ILE   152   −8.028   6.608   13.785   1.00   0.50   1SG   1279       ATOM   1279   CB   ILE   152   −7.450   5.339   14.326   1.00   0.50   1SG   1280       ATOM   1280   CG2   ILE   152   −6.124   5.675   15.024   1.00   0.50   1SG   1281       ATOM   1281   CG1   ILE   152   −8.492   4.661   15.236   1.00   0.50   1SG   1282       ATOM   1282   CD1   ILE   152   −9.024   5.574   16.343   1.00   0.50   1SG   1283       ATOM   1283   C   ILE   152   −7.076   7.234   12.830   1.00   0.50   1SG   1284       ATOM   1284   O   ILE   152   −6.775   6.668   11.781   1.00   0.50   1SG   1285       ATOM   1285   N   HIS   153   −6.577   8.440   13.144   1.00   0.29   1SG   1286       ATOM   1286   CA   HIS   153   −5.711   8.978   12.144   1.00   0.29   1SG   1287       ATOM   1287   ND1   HIS   153   −7.874   11.933   11.693   1.00   0.29   1SG   1288       ATOM   1288   CG   HIS   153   −7.071   10.915   11.233   1.00   0.29   1SG   1289       ATOM   1289   CB   HIS   153   −5.791   10.492   11.887   1.00   0.29   1SG   1290       ATOM   1290   NE2   HIS   153   −8.848   11.119   9.864   1.00   0.29   1SG   1291       ATOM   1291   CD2   HIS   153   −7.677   10.430   10.119   1.00   0.29   1SG   1292       ATOM   1292   CE1   HIS   153   −8.922   12.010   10.832   1.00   0.29   1SG   1293       ATOM   1293   C   HIS   153   −4.314   8.659   12.521   1.00   0.29   1SG   1294       ATOM   1294   O   HIS   153   −3.949   8.656   13.696   1.00   0.29   1SG   1295       ATOM   1295   N   VAL   154   −3.532   8.308   11.484   1.00   0.25   1SG   1296       ATOM   1296   CA   VAL   154   −2.138   8.026   11.603   1.00   0.25   1SG   1297       ATOM   1297   CB   VAL   154   −1.808   6.580   11.380   1.00   0.25   1SG   1298       ATOM   1298   CG1   VAL   154   −0.283   6.439   11.271   1.00   0.25   1SG   1299       ATOM   1299   CG2   VAL   154   −2.454   5.757   12.511   1.00   0.25   1SG   1300       ATOM   1300   C   VAL   154   −1.471   8.811   10.521   1.00   0.25   1SG   1301       ATOM   1301   O   VAL   154   −1.958   8.890   9.398   1.00   0.25   1SG   1302       ATOM   1302   N   ASP   155   −0.329   9.440   10.830   1.00   0.31   1SG   1303       ATOM   1303   CA   ASP   155   0.320   10.234   9.833   1.00   0.31   1SG   1304       ATOM   1304   CB   ASP   155   0.956   11.537   10.364   1.00   0.31   1SG   1305       ATOM   1305   CG   ASP   155   1.134   12.558   9.247   1.00   0.31   1SG   1306       ATOM   1306   OD1   ASP   155   1.979   12.343   8.339   1.00   0.31   1SG   1307       ATOM   1307   OD2   ASP   155   0.412   13.590   9.295   1.00   0.31   1SG   1308       ATOM   1308   C   ASP   155   1.413   9.377   9.332   1.00   0.31   1SG   1309       ATOM   1309   O   ASP   155   1.795   8.404   9.978   1.00   0.31   1SG   1310       ATOM   1310   N   ALA   156   1.947   9.741   8.161   1.00   0.26   1SG   1311       ATOM   1311   CA   ALA   156   2.988   9.001   7.523   1.00   0.26   1SG   1312       ATOM   1312   CB   ALA   156   3.433   9.654   6.208   1.00   0.26   1SG   1313       ATOM   1313   C   ALA   156   4.183   8.981   8.425   1.00   0.26   1SG   1314       ATOM   1314   O   ALA   156   4.935   8.009   8.461   1.00   0.26   1SG   1315       ATOM   1315   N   LYS   157   4.393   10.082   9.161   1.00   0.30   1SG   1316       ATOM   1316   CA   LYS   157   5.524   10.268   10.019   1.00   0.30   1SG   1317       ATOM   1317   CB   LYS   157   5.639   11.735   10.472   1.00   0.30   1SG   1318       ATOM   1318   CG   LYS   157   5.850   12.667   9.274   1.00   0.30   1SG   1319       ATOM   1319   CD   LYS   157   5.519   14.137   9.537   1.00   0.30   1SG   1320       ATOM   1320   CE   LYS   157   5.446   14.969   8.254   1.00   0.30   1SG   1321       ATOM   1321   NZ   LYS   157   4.902   16.313   8.549   1.00   0.30   1SG   1322       ATOM   1322   C   LYS   157   5.456   9.366   11.216   1.00   0.30   1SG   1323       ATOM   1323   O   LYS   157   6.483   9.039   11.806   1.00   0.30   1SG   1324       ATOM   1324   N   SER   158   4.245   8.966   11.636   1.00   0.45   1SG   1325       ATOM   1325   CA   SER   158   4.129   8.160   12.817   1.00   0.45   1SG   1326       ATOM   1326   CB   SER   158   2.735   8.249   13.447   1.00   0.45   1SG   1327       ATOM   1327   OG   SER   158   2.482   9.586   13.850   1.00   0.45   1SG   1328       ATOM   1328   C   SER   158   4.395   6.721   12.501   1.00   0.45   1SG   1329       ATOM   1329   O   SER   158   4.262   6.267   11.367   1.00   0.45   1SG   1330       ATOM   1330   N   GLU   159   4.820   5.966   13.532   1.00   0.60   1SG   1331       ATOM   1331   CA   GLU   159   5.052   4.559   13.404   1.00   0.60   1SG   1332       ATOM   1332   CB   GLU   159   6.545   4.197   13.291   1.00   0.60   1SG   1333       ATOM   1333   CG   GLU   159   6.805   2.706   13.069   1.00   0.60   1SG   1334       ATOM   1334   CD   GLU   159   8.312   2.499   12.976   1.00   0.60   1SG   1335       ATOM   1335   OE1   GLU   159   9.000   3.398   12.426   1.00   0.60   1SG   1336       ATOM   1336   OE2   GLU   159   8.795   1.437   13.455   1.00   0.60   1SG   1337       ATOM   1337   C   GLU   159   4.557   3.982   14.682   1.00   0.60   1SG   1338       ATOM   1338   O   GLU   159   4.937   4.438   15.759   1.00   0.60   1SG   1339       ATOM   1339   N   LYS   160   3.669   2.977   14.618   1.00   0.71   1SG   1340       ATOM   1340   CA   LYS   160   3.259   2.455   15.882   1.00   0.71   1SG   1341       ATOM   1341   CB   LYS   160   1.768   2.618   16.210   1.00   0.71   1SG   1342       ATOM   1342   CG   LYS   160   1.512   2.520   17.716   1.00   0.71   1SG   1343       ATOM   1343   CD   LYS   160   0.151   3.059   18.156   1.00   0.71   1SG   1344       ATOM   1344   CE   LYS   160   0.045   3.299   19.666   1.00   0.71   1SG   1345       ATOM   1345   NZ   LYS   160   0.152   2.020   20.404   1.00   0.71   1SG   1346       ATOM   1346   C   LYS   160   3.625   1.009   15.927   1.00   0.71   1SG   1347       ATOM   1347   O   LYS   160   3.894   0.393   14.897   1.00   0.71   1SG   1348       ATOM   1348   N   SER   161   3.664   0.438   17.148   1.00   0.81   1SG   1349       ATOM   1349   CA   SER   161   4.088   −0.922   17.312   1.00   0.81   1SG   1350       ATOM   1350   CB   SER   161   4.185   −1.367   18.784   1.00   0.81   1SG   1351       ATOM   1351   OG   SER   161   5.181   −0.612   19.462   1.00   0.81   1SG   1352       ATOM   1352   C   SER   161   3.105   −1.814   16.639   1.00   0.81   1SG   1353       ATOM   1353   O   SER   161   2.002   −2.036   17.135   1.00   0.81   1SG   1354       ATOM   1354   N   PHE   162   3.477   −2.321   15.453   1.00   0.92   1SG   1355       ATOM   1355   CA   PHE   162   2.606   −3.200   14.742   1.00   0.92   1SG   1356       ATOM   1356   CB   PHE   162   3.011   −3.362   13.263   1.00   0.92   1SG   1357       ATOM   1357   CG   PHE   162   4.415   −3.863   13.184   1.00   0.92   1SG   1358       ATOM   1358   CD1   PHE   162   5.470   −2.980   13.249   1.00   0.92   1SG   1359       ATOM   1359   CD2   PHE   162   4.686   −5.204   13.040   1.00   0.92   1SG   1360       ATOM   1360   CE1   PHE   162   6.770   −3.422   13.175   1.00   0.92   1SG   1361       ATOM   1361   CE2   PHE   162   5.986   −5.651   12.966   1.00   0.92   1SG   1362       ATOM   1362   CZ   PHE   162   7.032   −4.763   13.034   1.00   0.92   1SG   1363       ATOM   1363   C   PHE   162   2.529   −4.551   15.382   1.00   0.92   1SG   1364       ATOM   1364   O   PHE   162   1.431   −5.008   15.695   1.00   0.92   1SG   1365       ATOM   1365   N   LEU   163   3.699   −5.162   15.687   1.00   0.79   1SG   1366       ATOM   1366   CA   LEU   163   3.782   −6.536   16.116   1.00   0.79   1SG   1367       ATOM   1367   CB   LEU   163   3.428   −6.785   17.596   1.00   0.79   1SG   1368       ATOM   1368   CG   LEU   163   4.520   −6.337   18.591   1.00   0.79   1SG   1369       ATOM   1369   CD2   LEU   163   4.801   −4.833   18.479   1.00   0.79   1SG   1370       ATOM   1370   CD1   LEU   163   5.794   −7.193   18.460   1.00   0.79   1SG   1371       ATOM   1371   C   LEU   163   2.898   −7.377   15.245   1.00   0.79   1SG   1372       ATOM   1372   O   LEU   163   1.698   −7.508   15.474   1.00   0.79   1SG   1373       ATOM   1373   N   ALA   164   3.505   −8.010   14.223   1.00   0.48   1SG   1374       ATOM   1374   CA   ALA   164   2.795   −8.775   13.237   1.00   0.48   1SG   1375       ATOM   1375   CB   ALA   164   3.730   −9.472   12.233   1.00   0.48   1SG   1376       ATOM   1376   C   ALA   164   2.003   −9.852   13.903   1.00   0.48   1SG   1377       ATOM   1377   O   ALA   164   0.898   −10.170   13.464   1.00   0.48   1SG   1378       ATOM   1378   N   ALA   165   2.545   −10.442   14.984   1.00   0.32   1SG   1379       ATOM   1379   CA   ALA   165   1.866   −11.522   15.638   1.00   0.32   1SG   1380       ATOM   1380   CB   ALA   165   2.578   −11.980   16.922   1.00   0.32   1SG   1381       ATOM   1381   C   ALA   165   0.501   −11.057   16.024   1.00   0.32   1SG   1382       ATOM   1382   O   ALA   165   −0.491   −11.725   15.734   1.00   0.32   1SG   1383       ATOM   1383   N   ALA   166   0.409   −9.877   16.662   1.00   0.43   1SG   1384       ATOM   1384   CA   ALA   166   −0.877   −9.406   17.079   1.00   0.43   1SG   1385       ATOM   1385   CB   ALA   166   −0.976   −9.146   18.593   1.00   0.43   1SG   1386       ATOM   1386   C   ALA   166   −1.139   −8.112   16.386   1.00   0.43   1SG   1387       ATOM   1387   O   ALA   166   −0.780   −7.922   15.225   1.00   0.43   1SG   1388       ATOM   1388   N   VAL   167   −1.857   −7.204   17.070   1.00   0.50   1SG   1389       ATOM   1389   CA   VAL   167   −2.105   −5.913   16.505   1.00   0.50   1SG   1390       ATOM   1390   CB   VAL   167   −3.196   −5.975   15.474   1.00   0.50   1SG   1391       ATOM   1391   CG1   VAL   167   −4.409   −6.692   16.094   1.00   0.50   1SG   1392       ATOM   1392   CG2   VAL   167   −3.495   −4.552   14.983   1.00   0.50   1SG   1393       ATOM   1393   C   VAL   167   −2.492   −5.011   17.640   1.00   0.50   1SG   1394       ATOM   1394   O   VAL   167   −3.661   −4.869   17.985   1.00   0.50   1SG   1395       ATOM   1395   N   GLY   168   −1.480   −4.391   18.272   1.00   0.30   1SG   1396       ATOM   1396   CA   GLY   168   −1.683   −3.543   19.409   1.00   0.30   1SG   1397       ATOM   1397   C   GLY   168   −2.225   −2.214   19.033   1.00   0.30   1SG   1398       ATOM   1398   O   GLY   168   −2.970   −1.637   19.819   1.00   0.30   1SG   1399       ATOM   1399   N   ILE   169   −1.832   −1.636   17.880   1.00   0.13   1SG   1400       ATOM   1400   CA   ILE   169   −2.406   −0.355   17.583   1.00   0.13   1SG   1401       ATOM   1401   CB   ILE   169   −2.001   0.220   16.267   1.00   0.13   1SG   1402       ATOM   1402   CG2   ILE   169   −2.896   1.439   15.996   1.00   0.13   1SG   1403       ATOM   1403   CG1   ILE   169   −0.503   0.519   16.207   1.00   0.13   1SG   1404       ATOM   1404   CD1   ILE   169   −0.051   0.801   14.778   1.00   0.13   1SG   1405       ATOM   1405   C   ILE   169   −3.870   −0.579   17.469   1.00   0.13   1SG   1406       ATOM   1406   O   ILE   169   −4.673   0.124   18.079   1.00   0.13   1SG   1407       ATOM   1407   N   ALA   170   −4.256   −1.607   16.705   1.00   0.19   1SG   1408       ATOM   1408   CA   ALA   170   −5.650   −1.877   16.566   1.00   0.19   1SG   1409       ATOM   1409   CB   ALA   170   −5.950   −3.042   15.603   1.00   0.19   1SG   1410       ATOM   1410   C   ALA   170   −6.154   −2.250   17.916   1.00   0.19   1SG   1411       ATOM   1411   O   ALA   170   −7.259   −1.885   18.312   1.00   0.19   1SG   1412       ATOM   1412   N   SER   171   −5.322   −2.979   18.669   1.00   0.35   1SG   1413       ATOM   1413   CA   SER   171   −5.736   −3.506   19.930   1.00   0.35   1SG   1414       ATOM   1414   CB   SER   171   −4.607   −4.305   20.619   1.00   0.35   1SG   1415       ATOM   1415   OG   SER   171   −5.055   −4.854   21.847   1.00   0.35   1SG   1416       ATOM   1416   C   SER   171   −6.142   −2.376   20.823   1.00   0.35   1SG   1417       ATOM   1417   O   SER   171   −7.236   −2.396   21.382   1.00   0.35   1SG   1418       ATOM   1418   N   CYS   172   −5.302   −1.331   20.948   1.00   0.45   1SG   1419       ATOM   1419   CA   CYS   172   −5.676   −0.272   21.838   1.00   0.45   1SG   1420       ATOM   1420   CB   CYS   172   −4.612   0.816   22.054   1.00   0.45   1SG   1421       ATOM   1421   SG   CYS   172   −3.685   0.582   23.605   1.00   0.45   1SG   1422       ATOM   1422   C   CYS   172   −6.924   0.398   21.382   1.00   0.45   1SG   1423       ATOM   1423   O   CYS   172   −7.832   0.630   22.180   1.00   0.45   1SG   1424       ATOM   1424   N   PHE   173   −7.018   0.724   20.084   1.00   0.48   1SG   1425       ATOM   1425   CA   PHE   173   −8.171   1.452   19.655   1.00   0.48   1SG   1426       ATOM   1426   CB   PHE   173   −8.095   1.941   18.190   1.00   0.48   1SG   1427       ATOM   1427   CG   PHE   173   −7.022   2.983   18.106   1.00   0.48   1SG   1428       ATOM   1428   CD1   PHE   173   −7.299   4.304   18.376   1.00   0.48   1SG   1429       ATOM   1429   CD2   PHE   173   −5.725   2.642   17.769   1.00   0.48   1SG   1430       ATOM   1430   CE1   PHE   173   −6.291   5.245   18.300   1.00   0.48   1SG   1431       ATOM   1431   CE2   PHE   173   −4.714   3.576   17.690   1.00   0.48   1SG   1432       ATOM   1432   CZ   PHE   173   −5.001   4.895   17.953   1.00   0.48   1SG   1433       ATOM   1433   C   PHE   173   −9.406   0.614   19.839   1.00   0.48   1SG   1434       ATOM   1434   O   PHE   173   −10.454   1.121   20.239   1.00   0.48   1SG   1435       ATOM   1435   N   SER   174   −9.326   −0.699   19.545   1.00   0.41   1SG   1436       ATOM   1436   CA   SER   174   −10.500   −1.517   19.671   1.00   0.41   1SG   1437       ATOM   1437   CB   SER   174   −10.320   −2.942   19.128   1.00   0.41   1SG   1438       ATOM   1438   OG   SER   174   −11.523   −3.680   19.283   1.00   0.41   1SG   1439       ATOM   1439   C   SER   174   −10.886   −1.625   21.117   1.00   0.41   1SG   1440       ATOM   1440   O   SER   174   −12.066   −1.522   21.454   1.00   0.41   1SG   1441       ATOM   1441   N   ASN   175   −9.890   −1.814   22.003   1.00   0.39   1SG   1442       ATOM   1442   CA   ASN   175   −10.142   −1.996   23.406   1.00   0.39   1SG   1443       ATOM   1443   CB   ASN   175   −8.878   −2.430   24.172   1.00   0.39   1SG   1444       ATOM   1444   CG   ASN   175   −8.599   −3.867   23.739   1.00   0.39   1SG   1445       ATOM   1445   OD1   ASN   175   −9.511   −4.691   23.689   1.00   0.39   1SG   1446       ATOM   1446   ND2   ASN   175   −7.336   −4.161   −23.327   1.00   0.39   1SG   1447       ATOM   1447   C   ASN   175   −10.740   −0.755   23.997   1.00   0.39   1SG   1448       ATOM   1448   O   ASN   175   −11.596   −0.825   24.881   1.00   0.39   1SG   1449       ATOM   1449   N   VAL   176   −10.300   0.426   23.531   1.00   0.68   1SG   1450       ATOM   1450   CA   VAL   176   −10.891   1.647   23.996   1.00   0.68   1SG   1451       ATOM   1451   CB   VAL   176   −10.022   2.839   23.706   1.00   0.68   1SG   1452       ATOM   1452   CG1   VAL   176   −8.723   2.710   24.528   1.00   0.68   1SG   1453       ATOM   1453   CG2   VAL   176   −9.782   2.918   22.185   1.00   0.68   1SG   1454       ATOM   1454   C   VAL   176   −12.166   1.823   23.214   1.00   0.68   1SG   1455       ATOM   1455   O   VAL   176   −12.549   2.927   22.848   1.00   0.68   1SG   1456       ATOM   1456   N   PHE   177   −12.923   0.738   23.017   1.00   1.02   1SG   1457       ATOM   1457   CA   PHE   177   −14.061   0.696   22.145   1.00   1.02   1SG   1458       ATOM   1458   CB   PHE   177   −14.759   −0.675   22.358   1.00   1.02   1SG   1459       ATOM   1459   CG   PHE   177   −15.714   −1.065   21.285   1.00   1.02   1SG   1460       ATOM   1460   CD1   PHE   177   −16.995   −0.575   21.279   1.00   1.02   1SG   1461       ATOM   1461   CD2   PHE   177   −15.355   −1.962   20.312   1.00   1.02   1SG   1462       ATOM   1462   CE1   PHE   177   −17.893   −0.931   20.306   1.00   1.02   1SG   1463       ATOM   1463   CE2   PHE   177   −16.245   −2.331   19.326   1.00   1.02   1SG   1464       ATOM   1464   CZ   PHE   177   −17.520   −1.822   19.323   1.00   1.02   1SG   1465       ATOM   1465   C   PHE   177   −15.031   1.817   22.443   1.00   1.02   1SG   1466       ATOM   1466   O   PHE   177   −15.117   2.754   21.651   1.00   1.02   1SG   1467       ATOM   1467   N   VAL   178   −15.742   1.822   23.597   1.00   1.02   1SG   1468       ATOM   1468   CA   VAL   178   −16.654   2.928   23.790   1.00   1.02   1SG   1469       ATOM   1469   CB   VAL   178   −17.618   3.193   22.661   1.00   1.02   1SG   1470       ATOM   1470   CG1   VAL   178   −18.280   1.904   22.159   1.00   1.02   1SG   1471       ATOM   1471   CG2   VAL   178   −18.673   4.161   23.216   1.00   1.02   1SG   1472       ATOM   1472   C   VAL   178   −17.516   2.801   25.009   1.00   1.02   1SG   1473       ATOM   1473   O   VAL   178   −17.324   3.543   25.975   1.00   1.02   1SG   1474       ATOM   1474   N   ALA   179   −18.507   1.880   24.967   1.00   0.78   1SG   1475       ATOM   1475   CA   ALA   179   −19.511   1.729   25.988   1.00   0.78   1SG   1476       ATOM   1476   CB   ALA   179   −20.678   0.818   25.564   1.00   0.78   1SG   1477       ATOM   1477   C   ALA   179   −18.916   1.156   27.231   1.00   0.78   1SG   1478       ATOM   1478   O   ALA   179   −19.589   0.467   28.001   1.00   0.78   1SG   1479       ATOM   1479   N   SER   180   −17.623   1.418   27.457   1.00   0.71   1SG   1480       ATOM   1480   CA   SER   180   −16.996   1.027   28.669   1.00   0.71   1SG   1481       ATOM   1481   CB   SER   180   −15.922   −0.053   28.475   1.00   0.71   1SG   1482       ATOM   1482   OG   SER   180   −14.916   0.398   27.583   1.00   0.71   1SG   1483       ATOM   1483   C   SER   180   −16.337   2.254   29.202   1.00   0.71   1SG   1484       ATOM   1484   O   SER   180   −15.416   2.156   30.009   1.00   0.71   1SG   1485       ATOM   1485   N   GLN   181   −16.827   3.443   28.785   1.00   0.96   1SG   1486       ATOM   1486   CA   GLN   181   −16.300   4.689   29.274   1.00   0.96   1SG   1487       ATOM   1487   CB   GLN   181   −16.026   4.695   30.800   1.00   0.96   1SG   1488       ATOM   1488   CG   GLN   181   −15.272   5.926   31.319   1.00   0.96   1SG   1489       ATOM   1489   CD   GLN   181   −14.625   5.554   32.660   1.00   0.96   1SG   1490       ATOM   1490   OE1   GLN   181   −13.943   4.532   32.767   1.00   0.96   1SG   1491       ATOM   1491   NE2   GLN   181   −14.836   6.396   33.709   1.00   0.96   1SG   1492       ATOM   1492   C   GLN   181   −14.984   4.978   28.628   1.00   0.96   1SG   1493       ATOM   1493   O   GLN   181   −14.527   6.121   28.678   1.00   0.96   1SG   1494       ATOM   1494   N   LEU   182   −14.318   3.973   28.016   1.00   1.07   1SG   1495       ATOM   1495   CA   LEU   182   −12.995   4.310   27.583   1.00   1.07   1SG   1496       ATOM   1496   CB   LEU   182   −12.204   3.103   27.052   1.00   1.07   1SG   1497       ATOM   1497   CG   LEU   182   −11.728   2.162   28.176   1.00   1.07   1SG   1498       ATOM   1498   CD2   LEU   182   −12.909   1.677   29.023   1.00   1.07   1SG   1499       ATOM   1499   CD1   LEU   182   −10.656   2.822   29.056   1.00   1.07   1SG   1500       ATOM   1500   C   LEU   182   −12.948   5.406   26.558   1.00   1.07   1SG   1501       ATOM   1501   O   LEU   182   −12.641   6.536   26.919   1.00   1.07   1SG   1502       ATOM   1502   N   GLU   183   −13.273   5.145   25.273   1.00   0.77   1SG   1503       ATOM   1503   CA   GLU   183   −13.112   6.210   24.309   1.00   0.77   1SG   1504       ATOM   1504   CB   GLU   183   −12.881   5.754   22.852   1.00   0.77   1SG   1505       ATOM   1505   CG   GLU   183   −11.440   5.372   22.540   1.00   0.77   1SG   1506       ATOM   1506   CD   GLU   183   −10.528   6.430   23.105   1.00   0.77   1SG   1507       ATOM   1507   OE1   GLU   183   −10.952   7.616   23.155   1.00   0.77   1SG   1508       ATOM   1508   OE2   GLU   183   −9.395   6.070   23.501   1.00   0.77   1SG   1509       ATOM   1509   C   GLU   183   −14.231   7.197   24.231   1.00   0.77   1SG   1510       ATOM   1510   O   GLU   183   −14.017   8.404   24.346   1.00   0.77   1SG   1511       ATOM   1511   N   SER   184   −15.463   6.704   24.011   1.00   0.43   1SG   1512       ATOM   1512   CA   SER   184   −16.513   7.629   23.703   1.00   0.43   1SG   1513       ATOM   1513   CB   SER   184   −17.807   6.969   23.203   1.00   0.43   1SG   1514       ATOM   1514   OG   SER   184   −18.781   7.963   22.918   1.00   0.43   1SG   1515       ATOM   1515   C   SER   184   −16.875   8.462   24.879   1.00   0.43   1SG   1516       ATOM   1516   O   SER   184   −17.026   9.676   24.759   1.00   0.43   1SG   1517       ATOM   1517   N   VAL   185   −17.025   7.833   26.053   1.00   0.33   1SG   1518       ATOM   1518   CA   VAL   185   −17.519   8.578   27.166   1.00   0.33   1SG   1519       ATOM   1519   CB   VAL   185   −17.831   7.736   28.363   1.00   0.33   1SG   1520       ATOM   1520   CG1   VAL   185   −18.279   8.679   29.497   1.00   0.33   1SG   1521       ATOM   1521   CG2   VAL   185   −18.906   6.711   27.965   1.00   0.33   1SG   1522       ATOM   1522   C   VAL   185   −16.561   9.647   27.584   1.00   0.33   1SG   1523       ATOM   1523   O   VAL   185   −16.974   10.775   27.855   1.00   0.33   1SG   1524       ATOM   1524   N   VAL   186   −15.248   9.349   27.619   1.00   0.43   1SG   1525       ATOM   1525   CA   VAL   186   −14.361   10.338   28.157   1.00   0.43   1SG   1526       ATOM   1526   CB   VAL   186   −13.013   9.792   28.523   1.00   0.43   1SG   1527       ATOM   1527   CG1   VAL   186   −12.345   9.212   27.275   1.00   0.43   1SG   1528       ATOM   1528   CG2   VAL   186   −12.209   10.907   29.205   1.00   0.43   1SG   1529       ATOM   1529   C   VAL   186   −14.208   11.488   27.208   1.00   0.43   1SG   1530       ATOM   1530   O   VAL   186   −13.473   11.449   26.222   1.00   0.43   1SG   1531       ATOM   1531   N   TYR   187   −14.937   12.574   27.508   1.00   0.42   1SG   1532       ATOM   1532   CA   TYR   187   −14.905   13.777   26.739   1.00   0.42   1SG   1533       ATOM   1533   CB   TYR   187   −15.969   14.773   27.241   1.00   0.42   1SG   1534       ATOM   1534   CG   TYR   187   −16.035   15.947   26.329   1.00   0.42   1SG   1535       ATOM   1535   CD1   TYR   187   −16.837   15.913   25.210   1.00   0.42   1SG   1536       ATOM   1536   CD2   TYR   187   −15.308   17.083   26.595   1.00   0.42   1SG   1537       ATOM   1537   CE1   TYR   187   −16.907   16.994   24.364   1.00   0.42   1SG   1538       ATOM   1538   CE2   TYR   187   −15.374   18.167   25.752   1.00   0.42   1SG   1539       ATOM   1539   CZ   TYR   187   −16.173   18.123   24.635   1.00   0.42   1SG   1540       ATOM   1540   OH   TYR   187   −16.241   19.235   23.769   1.00   0.42   1SG   1541       ATOM   1541   C   TYR   187   −13.557   14.396   26.941   1.00   0.42   1SG   1542       ATOM   1542   O   TYR   187   −12.938   14.905   26.009   1.00   0.42   1SG   1543       ATOM   1543   N   ALA   188   −13.066   14.338   28.193   1.00   0.24   1SG   1544       ATOM   1544   CA   ALA   188   −11.838   14.960   28.579   1.00   0.24   1SG   1545       ATOM   1545   CB   ALA   188   −11.536   14.810   30.077   1.00   0.24   1SG   1546       ATOM   1546   C   ALA   188   −10.713   14.349   27.829   1.00   0.24   1SG   1547       ATOM   1547   O   ALA   188   −9.796   15.052   27.407   1.00   0.24   1SG   1548       ATOM   1548   N   SER   189   −10.727   13.019   27.629   1.00   0.28   1SG   1549       ATOM   1549   CA   SER   189   −9.573   12.536   26.948   1.00   0.28   1SG   1550       ATOM   1550   CB   SER   189   −9.239   11.038   27.122   1.00   0.28   1SG   1551       ATOM   1551   OG   SER   189   −9.989   10.228   26.231   1.00   0.28   1SG   1552       ATOM   1552   C   SER   189   −9.780   12.819   25.511   1.00   0.28   1SG   1553       ATOM   1553   O   SER   189   −10.685   12.292   24.863   1.00   0.28   1SG   1554       ATOM   1554   N   TRP   190   −8.956   13.739   24.998   1.00   0.46   1SG   1555       ATOM   1555   CA   TRP   190   −8.994   14.025   23.610   1.00   0.46   1SG   1556       ATOM   1556   CB   TRP   190   −7.918   15.099   23.319   1.00   0.46   1SG   1557       ATOM   1557   CG   TRP   190   −7.801   15.788   21.971   1.00   0.46   1SG   1558       ATOM   1558   CD2   TRP   190   −8.487   16.999   21.603   1.00   0.46   1SG   1559       ATOM   1559   CD1   TRP   190   −6.986   15.488   20.925   1.00   0.46   1SG   1560       ATOM   1560   NE1   TRP   190   −7.118   16.422   19.928   1.00   0.46   1SG   1561       ATOM   1561   CE2   TRP   190   −8.036   17.362   20.332   1.00   0.46   1SG   1562       ATOM   1562   CE3   TRP   190   −9.404   17.758   22.270   1.00   0.46   1SG   1563       ATOM   1563   CZ2   TRP   190   −8.497   18.488   19.710   1.00   0.46   1SG   1564       ATOM   1564   CZ3   TRP   190   −9.874   18.887   21.634   1.00   0.46   1SG   1565       ATOM   1565   CH2   TRP   190   −9.430   19.247   20.378   1.00   0.46   1SG   1566       ATOM   1566   C   TRP   190   −8.619   12.695   23.055   1.00   0.46   1SG   1567       ATOM   1567   O   TRP   190   −9.370   12.065   22.316   1.00   0.46   1SG   1568       ATOM   1568   N   SER   191   −7.471   12.167   23.509   1.00   0.70   1SG   1569       ATOM   1569   CA   SER   191   −7.056   10.897   23.010   1.00   0.70   1SG   1570       ATOM   1570   CB   SER   191   −5.608   10.891   22.502   1.00   0.70   1SG   1571       ATOM   1571   OG   SER   191   −5.405   11.927   21.554   1.00   0.70   1SG   1572       ATOM   1572   C   SER   191   −7.043   9.957   24.163   1.00   0.70   1SG   1573       ATOM   1573   O   SER   191   −6.057   9.899   24.894   1.00   0.70   1SG   1574       ATOM   1574   N   ARG   192   −8.121   9.187   24.376   1.00   0.88   1SG   1575       ATOM   1575   CA   ARG   192   −7.980   8.272   25.460   1.00   0.88   1SG   1576       ATOM   1576   CB   ARG   192   −9.257   7.500   25.834   1.00   0.88   1SG   1577       ATOM   1577   CG   ARG   192   −9.276   7.029   27.297   1.00   0.88   1SG   1578       ATOM   1578   CD   ARG   192   −7.996   7.328   28.092   1.00   0.88   1SG   1579       ATOM   1579   NE   ARG   192   −8.178   8.646   28.773   1.00   0.88   1SG   1580       ATOM   1580   CZ   ARG   192   −8.812   8.723   29.980   1.00   0.88   1SG   1581       ATOM   1581   NH1   ARG   192   −9.290   7.585   30.572   1.00   0.88   1SG   1582       ATOM   1582   NH2   ARG   192   −8.958   9.925   30.606   1.00   0.88   1SG   1583       ATOM   1583   C   ARG   192   −6.946   7.301   24.990   1.00   0.88   1SG   1584       ATOM   1584   O   ARG   192   −6.124   6.824   25.773   1.00   0.88   1SG   1585       ATOM   1585   N   VAL   193   −6.955   6.979   23.678   1.00   0.78   1SG   1586       ATOM   1586   CA   VAL   193   −5.931   6.090   23.225   1.00   0.78   1SG   1587       ATOM   1587   CB   VAL   193   −6.396   4.838   22.519   1.00   0.78   1SG   1588       ATOM   1588   CG1   VAL   193   −7.074   5.180   21.187   1.00   0.78   1SG   1589       ATOM   1589   CG2   VAL   193   −5.183   3.905   22.362   1.00   0.78   1SG   1590       ATOM   1590   C   VAL   193   −4.986   6.867   22.375   1.00   0.78   1SG   1591       ATOM   1591   O   VAL   193   −5.233   7.199   21.212   1.00   0.78   1SG   1592       ATOM   1592   N   GLN   194   −3.851   7.172   23.018   1.00   0.63   1SG   1593       ATOM   1593   CA   GLN   194   −2.765   7.965   22.553   1.00   0.63   1SG   1594       ATOM   1594   CB   GLN   194   −2.564   9.133   23.537   1.00   0.63   1SG   1595       ATOM   1595   CG   GLN   194   −2.111   8.706   24.940   1.00   0.63   1SG   1596       ATOM   1596   CD   GLN   194   −0.586   8.681   24.977   1.00   0.63   1SG   1597       ATOM   1597   OE1   GLN   194   0.080   9.622   24.547   1.00   0.63   1SG   1598       ATOM   1598   NE2   GLN   194   −0.014   7.577   25.524   1.00   0.63   1SG   1599       ATOM   1599   C   GLN   194   −1.569   7.068   22.684   1.00   0.63   1SG   1600       ATOM   1600   O   GLN   194   −1.494   6.300   23.639   1.00   0.63   1SG   1601       ATOM   1601   N   ALA   195   −0.625   7.089   21.719   1.00   0.48   1SG   1602       ATOM   1602   CA    ALA   195   0.531   6.240   21.829   1.00   0.48   1SG   1603       ATOM   1603   CB   ALA   195   1.405   6.262   20.565   1.00   0.48   1SG   1604       ATOM   1604   C   ALA   195   1.428   6.568   23.023   1.00   0.48   1SG   1605       ATOM   1605   O   ALA   195   1.397   5.820   23.998   1.00   0.48   1SG   1606       ATOM   1606   N   ASP   196   2.217   7.690   23.018   1.00   0.46   1SG   1607       ATOM   1607   CA   ASP   196   3.107   8.035   24.126   1.00   0.46   1SG   1608       ATOM   1608   CB   ASP   196   3.858   6.813   24.694   1.00   0.46   1SG   1609       ATOM   1609   CG   ASP   196   4.624   7.219   25.945   1.00   0.46   1SG   1610       ATOM   1610   OD1   ASP   196   4.524   8.407   26.346   1.00   0.46   1SG   1611       ATOM   1611   OD2   ASP   196   5.323   6.337   26.519   1.00   0.46   1SG   1612       ATOM   1612   C   ASP   196   4.180   9.021   23.678   1.00   0.46   1SG   1613       ATOM   1613   O   ASP   196   4.875   8.782   22.690   1.00   0.46   1SG   1614       ATOM   1614   N   LEU   197   4.347   10.161   24.406   1.00   0.64   1SG   1615       ATOM   1615   CA   LEU   197   5.324   11.191   24.101   1.00   0.64   1SG   1616       ATOM   1616   CB   LEU   197   5.025   12.551   24.756   1.00   0.64   1SG   1617       ATOM   1617   CG   LEU   197   3.728   13.222   24.277   1.00   0.64   1SG   1618       ATOM   1618   CD2   LEU   197   3.766   14.729   24.565   1.00   0.64   1SG   1619       ATOM   1619   CD1   LEU   197   2.478   12.504   24.813   1.00   0.64   1SG   1620       ATOM   1620   C   LEU   197   6.717   10.846   24.523   1.00   0.64   1SG   1621       ATOM   1621   O   LEU   197   7.661   11.007   23.750   1.00   0.64   1SG   1622       ATOM   1622   N   ASN   198   6.893   10.378   25.774   1.00   0.61   1SG   1623       ATOM   1623   CA   ASN   198   8.226   10.139   26.250   1.00   0.61   1SG   1624       ATOM   1624   CB   ASN   198   8.457   10.650   27.677   1.00   0.61   1SG   1625       ATOM   1625   CG   ASN   198   9.960   10.744   27.869   1.00   0.61   1SG   1626       ATOM   1626   OD1   ASN   198   10.643   11.528   27.211   1.00   0.61   1SG   1627       ATOM   1627   ND2   ASN   198   10.496   9.915   28.802   1.00   0.61   1SG   1628       ATOM   1628   C   ASN   198   8.431   8.667   26.268   1.00   0.61   1SG   1629       ATOM   1629   O   ASN   198   8.506   8.039   27.322   1.00   0.61   1SG   1630       ATOM   1630   N   CYS   199   8.536   8.104   25.059   1.00   0.53   1SG   1631       ATOM   1631   CA   CYS   199   8.686   6.708   24.804   1.00   0.53   1SG   1632       ATOM   1632   CB   CYS   199   8.506   6.347   23.324   1.00   0.53   1SG   1633       ATOM   1633   SG   CYS   199   6.815   6.638   22.722   1.00   0.53   1SG   1634       ATOM   1634   C   CYS   199   10.047   6.236   25.193   1.00   0.53   1SG   1635       ATOM   1635   O   CYS   199   10.242   5.032   25.339   1.00   0.53   1SG   1636       ATOM   1636   N   MET   200   11.017   7.164   25.327   1.00   0.58   1SG   1637       ATOM   1637   CA   MET   200   12.401   6.840   25.547   1.00   0.58   1SG   1638       ATOM   1638   CB   MET   200   13.269   8.029   25.970.   1.00   0.58   1SG   1639       ATOM   1639   CG   MET   200   14.752   7.728   25.786   1.00   0.58   1SG   1640       ATOM   1640   SD   MET   200   15.815   9.197   25.848   1.00   0.58   1SG   1641       ATOM   1641   CE   MET   200   15.256   9.883   24.256   1.00   0.58   1SG   1642       ATOM   1642   C   MET   200   12.601   5.729   26.522   1.00   0.58   1SG   1643       ATOM   1643   O   MET   200   11.928   5.632   27.547   1.00   0.58   1SG   1644       ATOM   1644   N   GLN   201   13.549   4.834   26.168   1.00   0.47   1SG   1645       ATOM   1645   CA   GLN   201   13.910   3.644   26.893   1.00   0.47   1SG   1646       ATOM   1646   CB   GLN   201   15.056   2.896   26.183   1.00   0.47   1SG   1647       ATOM   1647   CG   GLN   201   14.761   2.470   24.742   1.00   0.47   1SG   1648       ATOM   1648   CD   GLN   201   14.412   0.990   24.729   1.00   0.47   1SG   1649       ATOM   1649   OE1   GLN   201   14.583   0.317   23.712   1.00   0.47   1SG   1650       ATOM   1650   NE2   GLN   201   13.926   0.463   25.884   1.00   0.47   1SG   1651       ATOM   1651   C   GLN   201   14.455   3.987   28.248   1.00   0.47   1SG   1652       ATOM   1652   O   GLN   201   13.902   3.578   29.268   1.00   0.47   1SG   1653       ATOM   1653   N   ASP   202   15.552   4.772   28.278   1.00   0.28   1SG   1654       ATOM   1654   CA   ASP   202   16.228   5.111   29.501   1.00   0.28   1SG   1655       ATOM   1655   CB   ASP   202   17.542   5.886   29.272   1.00   0.28   1SG   1656       ATOM   1656   CG   ASP   202   18.608   4.945   28.721   1.00   0.28   1SG   1657       ATOM   1657   OD1   ASP   202   18.466   3.706   28.899   1.00   0.28   1SG   1658       ATOM   1658   OD2   ASP   202   19.587   5.463   28.118   1.00   0.28   1SG   1659       ATOM   1659   C   ASP   202   15.344   6.002   30.292   1.00   0.28   1SG   1660       ATOM   1660   O   ASP   202   15.257   5.908   31.518   1.00   0.28   1SG   1661       ATOM   1661   N   LEU   203   14.622   6.872   29.573   1.00   0.41   1SG   1662       ATOM   1662   CA   LEU   203   13.843   7.876   30.208   1.00   0.41   1SG   1663       ATOM   1663   CB   LEU   203   13.103   8.801   29.223   1.00   0.41   1SG   1664       ATOM   1664   CG   LEU   203   14.064   9.626   28.338   1.00   0.41   1SG   1665       ATOM   1665   CD2   LEU   203   15.219   10.228   29.162   1.00   0.41   1SG   1666       ATOM   1666   CD1   LEU   203   13.304   10.665   27.496   1.00   0.41   1SG   1667       ATOM   1667   C   LEU   203   12.867   7.207   31.090   1.00   0.41   1SG   1668       ATOM   1668   O   LEU   203   12.400   7.810   32.053   1.00   0.41   1SG   1669       ATOM   1669   N   TYR   204   12.495   5.964   30.738   1.00   0.76   1SG   1670       ATOM   1670   CA   TYR   204   11.573   5.224   31.536   1.00   0.76   1SG   1671       ATOM   1671   CB   TYR   204   11.836   5.348   33.059   1.00   0.76   1SG   1672       ATOM   1672   CG   TYR   204   10.989   4.453   33.905   1.00   0.76   1SG   1673       ATOM   1673   CD1   TYR   204   11.430   3.194   34.243   1.00   0.76   1SG   1674       ATOM   1674   CD2   TYR   204   9.775   4.872   34.399   1.00   0.76   1SG   1675       ATOM   1675   CE1   TYR   204   10.664   2.373   35.035   1.00   0.76   1SG   1676       ATOM   1676   CE2   TYR   204   9.004   4.058   35.190   1.00   0.76   1SG   1677       ATOM   1677   CZ   TYR   204   9.450   2.801   35.511   1.00   0.76   1SG   1678       ATOM   1678   OH   TYR   204   8.665   1.960   36.327   1.00   0.76   1SG   1679       ATOM   1679   C   TYR   204   10.261   5.787   31.143   1.00   0.76   1SG   1680       ATOM   1680   O   TYR   204   9.894   5.683   29.974   1.00   0.76   1SG   1681       ATOM   1681   N   GLN   205   9.563   6.451   32.086   1.00   0.99   1SG   1682       ATOM   1682   CA   GLN   205   8.245   6.939   31.833   1.00   0.99   1SG   1683       ATOM   1683   CB   GLN   205   8.079   7.666   30.481   1.00   0.99   1SG   1684       ATOM   1684   CG   GLN   205   6.797   8.501   30.372   1.00   0.99   1SG   1685       ATOM   1685   CD   GLN   205   5.591   7.588   30.542   1.00   0.99   1SG   1686       ATOM   1686   OE1   GLN   205   5.500   6.531   29.920   1.00   0.99   1SG   1687       ATOM   1687   NE2   GLN   205   4.644   7.997   31.429   1.00   0.99   1SG   1688       ATOM   1688   C   GLN   205   7.438   5.691   31.830   1.00   0.99   1SG   1689       ATOM   1689   O   GLN   205   6.759   5.356   32.798   1.00   0.99   1SG   1690       ATOM   1690   N   MET   206   7.509   4.951   30.716   1.00   0.80   1SG   1691       ATOM   1691   CA   MET   206   6.859   3.686   30.676   1.00   0.80   1SG   1692       ATOM   1692   CB   MET   206   6.402   3.271   29.269   1.00   0.80   1SG   1693       ATOM   1693   CG   MET   206   5.705   1.909   29.237   1.00   0.80   1SG   1694       ATOM   1694   SD   MET   206   5.194   1.352   27.584   1.00   0.80   1SG   1695       ATOM   1695   CE   MET   206   4.292   −0.101   28.190   1.00   0.80   1SG   1696       ATOM   1696   C   MET   206   7.863   2.673   31.113   1.00   0.80   1SG   1697       ATOM   1697   O   MET   206   8.990   2.649   30.621   1.00   0.80   1SG   1698       ATOM   1698   N   ASN   207   7.486   1.835   32.096   1.00   0.38   1SG   1699       ATOM   1699   CA   ASN   207   8.347   0.759   32.473   1.00   0.38   1SG   1700       ATOM   1700   CB   ASN   207   8.443   0.483   33.981   1.00   0.38   1SG   1701       ATOM   1701   CG   ASN   207   9.396   −0.695   34.161   1.00   0.38   1SG   1702       ATOM   1702   OD1   ASN   207   8.973   −1.846   34.083   1.00   0.38   1SG   1703       ATOM   1703   ND2   ASN   207   10.706   −0.414   34.390   1.00   0.38   1SG   1704       ATOM   1704   C   ASN   207   7.743   −0.443   31.841   1.00   0.38   1SG   1705       ATOM   1705   O   ASN   207   6.528   −0.624   31.858   1.00   0.38   1SG   1706       ATOM   1706   N   ALA   208   8.583   −1.294   31.238   1.00   0.18   1SG   1707       ATOM   1707   CA   ALA   208   8.031   −2.405   30.532   1.00   0.18   1SG   1708       ATOM   1708   CB   ALA   208   9.096   −3.219   29.782   1.00   0.18   1SG   1709       ATOM   1709   C   ALA   208   7.335   −3.349   31.461   1.00   0.18   1SG   1710       ATOM   1710   O   ALA   208   6.186   −3.718   31.227   1.00   0.18   1SG   1711       ATOM   1711   N   GLY   209   8.004   −3.755   32.556   1.00   0.30   1SG   1712       ATOM   1712   CA   GLY   209   7.448   −4.814   33.349   1.00   0.30   1SG   1713       ATOM   1713   C   GLY   209   6.147   −4.474   34.011   1.00   0.30   1SG   1714       ATOM   1714   O   GLY   209   5.105   −5.019   33.654   1.00   0.30   1SG   1715       ATOM   1715   N   TRP   210   6.167   −3.557   34.995   1.00   0.53   1SG   1716       ATOM   1716   CA   TRP   210   4.968   −3.322   35.751   1.00   0.53   1SG   1717       ATOM   1717   CB   TRP   210   5.255   −2.721   37.140   1.00   0.53   1SG   1718       ATOM   1718   CG   TRP   210   4.087   −2.788   38.096   1.00   0.53   1SG   1719       ATOM   1719   CD2   TRP   210   3.892   −1.905   39.212   1.00   0.53   1SG   1720       ATOM   1720   CD1   TRP   210   3.036   −3.657   38.104   1.00   0.53   1SG   1721       ATOM   1721   NE1   TRP   210   2.204   −3.380   39.163   1.00   0.53   1SG   1722       ATOM   1722   CE2   TRP   210   2.718   −2.302   39.852   1.00   0.53   1SG   1723       ATOM   1723   CE3   TRP   210   4.631   −0.851   39.668   1.00   0.53   1SG   1724       ATOM   1724   CZ2   TRP   210   2.263   −1.648   40.961   1.00   0.53   1SG   1725       ATOM   1725   CZ3   TRP   210   4.169   −0.193   40.787   1.00   0.53   1SG   1726       ATOM   1726   CH2   TRP   210   3.008   −0.585   41.421   1.00   0.53   1SG   1727       ATOM   1727   C   TRP   210   4.090   −2.353   35.032   1.00   0.53   1SG   1728       ATOM   1728   O   TRP   210   2.872   −2.515   34.960   1.00   0.53   1SG   1729       ATOM   1729   N   LYS   211   4.729   −1.323   34.459   1.00   0.65   1SG   1730       ATOM   1730   CA   LYS   211   4.091   −0.183   33.877   1.00   0.65   1SG   1731       ATOM   1731   CB   LYS   211   5.077   0.953   33.564   1.00   0.65   1SG   1732       ATOM   1732   CG   LYS   211   5.792   1.490   34.807   1.00   0.65   1SG   1733       ATOM   1733   CD   LYS   211   4.842   2.042   35.872   1.00   0.65   1SG   1734       ATOM   1734   CE   LYS   211   5.557   2.585   37.111   1.00   0.65   1SG   1735       ATOM   1735   NZ   LYS   211   4.564   3.094   38.084   1.00   0.65   1SG   1736       ATOM   1736   C   LYS   211   3.326   −0.504   32.632   1.00   0.65   1SG   1737       ATOM   1737   O   LYS   211   2.417   0.251   32.289   1.00   0.65   1SG   1738       ATOM   1738   N   TYR   212   3.660   −1.604   31.921   1.00   0.65   1SG   1739       ATOM   1739   CA   TYR   212   3.056   −1.863   30.640   1.00   0.65   1SG   1740       ATOM   1740   CB   TYR   212   3.467   −3.217   30.007   1.00   0.65   1SG   1741       ATOM   1741   CG   TYR   212   2.702   −4.352   30.609   1.00   0.65   1SG   1742       ATOM   1742   CD1   TYR   212   1.482   −4.709   30.077   1.00   0.65   1SG   1743       ATOM   1743   CD2   TYR   212   3.186   −5.063   31.684   1.00   0.65   1SG   1744       ATOM   1744   CE1   TYR   212   0.753   −5.749   30.602   1.00   0.65   1SG   1745       ATOM   1745   CE2   TYR   212   2.462   −6.106   32.215   1.00   0.65   1SG   1746       ATOM   1746   CZ   TYR   212   1.245   −6.450   31.675   1.00   0.65   1SG   1747       ATOM   1747   OH   TYR   212   0.501   −7.518   32.218   1.00   0.65   1SG   1748       ATOM   1748   C   TYR   212   1.564   −1.852   30.785   1.00   0.65   1SG   1749       ATOM   1749   O   TYR   212   0.865   −1.289   29.944   1.00   0.65   1SG   1750       ATOM   1750   N   LEU   213   1.036   −2.457   31.865   1.00   0.62   1SG   1751       ATOM   1751   CA   LEU   213   −0.386   −2.471   32.050   1.00   0.62   1SG   1752       ATOM   1752   CB   LEU   213   −0.785   −3.182   33.355   1.00   0.62   1SG   1753       ATOM   1753   CG   LEU   213   −2.302   −3.216   33.625   1.00   0.62   1SG   1754       ATOM   1754   CD2   LEU   213   −2.607   −3.594   35.084   1.00   0.62   1SG   1755       ATOM   1755   CD1   LEU   213   −3.035   −4.109   32.611   1.00   0.62   1SG   1756       ATOM   1756   C   LEU   213   −0.860   −1.059   32.182   1.00   0.62   1SG   1757       ATOM   1757   O   LEU   213   −1.744   −0.624   31.446   1.00   0.62   1SG   1758       ATOM   1758   N   ILE   214   −0.262   −0.288   33.115   1.00   0.56   1SG   1759       ATOM   1759   CA   ILE   214   −0.700   1.065   33.278   1.00   0.56   1SG   1760       ATOM   1760   CB   ILE   214   −0.625   1.552   34.701   1.00   0.56   1SG   1761       ATOM   1761   CG2   ILE   214   −1.605   0.709   35.535   1.00   0.56   1SG   1762       ATOM   1762   CG1   ILE   214   0.820   1.521   35.226   1.00   0.56   1SG   1763       ATOM   1763   CD1   ILE   214   1.004   2.290   36.535   1.00   0.56   1SG   1764       ATOM   1764   C   ILE   214   0.196   1.908   32.441   1.00   0.56   1SG   1765       ATOM   1765   O   ILE   214   0.727   2.927   32.881   1.00   0.56   1SG   1766       ATOM   1766   N   ASN   215   0.346   1.506   31.172   1.00   0.44   1SG   1767       ATOM   1767   CA   ASN   215   1.203   2.211   30.278   1.00   0.44   1SG   1768       ATOM   1768   CB   ASN   215   1.290   1.533   28.902   1.00   0.44   1SG   1769       ATOM   1769   CG   ASN   215   −0.106   1.493   28.295   1.00   0.44   1SG   1770       ATOM   1770   OD1   ASN   215   −1.083   1.139   28.955   1.00   0.44   1SG   1771       ATOM   1771   ND2   ASN   215   −0.203   1.865   26.991   1.00   0.44   1SG   1772       ATOM   1772   C   ASN   215   0.633   3.572   30.084   1.00   0.44   1SG   1773       ATOM   1773   O   ASN   215   1.367   4.546   29.923   1.00   0.44   1SG   1774       ATOM   1774   N   LEU   216   −0.708   3.672   30.119   1.00   0.34   1SG   1775       ATOM   1775   CA   LEU   216   −1.324   4.926   29.816   1.00   0.34   1SG   1776       ATOM   1776   CB   LEU   216   −2.726   4.767   29.216   1.00   0.34   1SG   1777       ATOM   1777   CG   LEU   216   −2.692   3.950   27.914   1.00   0.34   1SG   1778       ATOM   1778   CD2   LEU   216   −1.559   4.413   26.982   1.00   0.34   1SG   1779       ATOM   1779   CD1   LEU   216   −4.067   3.935   27.233   1.00   0.34   1SG   1780       ATOM   1780   C   LEU   216   −1.415   5.788   31.031   1.00   0.34   1SG   1781       ATOM   1781   O   LEU   216   −1.658   5.325   32.143   1.00   0.34   1SG   1782       ATOM   1782   N   CYS   217   −1.194   7.097   30.810   1.00   0.32   1SG   1783       ATOM   1783   CA   CYS   217   −1.274   8.112   31.815   1.00   0.32   1SG   1784       ATOM   1784   CB   CYS   217   0.106   8.655   32.236   1.00   0.32   1SG   1785       ATOM   1785   SG   CYS   217   0.027   9.941   33.522   1.00   0.32   1SG   1786       ATOM   1786   C   CYS   217   −2.006   9.224   31.144   1.00   0.32   1SG   1787       ATOM   1787   O   CYS   217   −2.252   9.166   29.941   1.00   0.32   1SG   1788       ATOM   1788   N   GLY   218   −2.408   10.261   31.897   1.00   0.47   1SG   1789       ATOM   1789   CA   GLY   218   −3.081   11.336   31.237   1.00   0.47   1SG   1790       ATOM   1790   C   GLY   218   −2.088   12.440   31.087   1.00   0.47   1SG   1791       ATOM   1791   O   GLY   218   −1.769   13.133   32.052   1.00   0.47   1SG   1792       ATOM   1792   N   MET   219   −1.569   12.639   29.859   1.00   0.67   1SG   1793       ATOM   1793   CA   MET   219   −0.621   13.695   29.683   1.00   0.67   1SG   1794       ATOM   1794   CB   MET   219   0.751   13.265   29.130   1.00   0.67   1SG   1795       ATOM   1795   CG   MET   219   0.755   12.934   27.637   1.00   0.67   1SG   1796       ATOM   1796   SD   MET   219   −0.025   11.352   27.202   1.00   0.67   1SG   1797       ATOM   1797   CE   MET   219   1.443   10.353   27.584   1.00   0.67   1SG   1798       ATOM   1798   C   MET   219   −1.193   14.675   28.717   1.00   0.67   1SG   1799       ATOM   1799   O   MET   219   −1.906   14.316   27.781   1.00   0.67   1SG   1800       ATOM   1800   N   ASP   220   −0.902   15.961   28.972   1.00   0.46   1SG   1801       ATOM   1801   CA   ASP   220   −1.394   17.056   28.193   1.00   0.46   1SG   1802       ATOM   1802   CB   ASP   220   −1.337   18.393   28.954   1.00   0.46   1SG   1803       ATOM   1803   CG   ASP   220   −2.423   18.368   30.021   1.00   0.46   1SG   1804       ATOM   1804   OD1   ASP   220   −3.315   17.482   29.937   1.00   0.46   1SG   1805       ATOM   1805   OD2   ASP   220   −2.381   19.240   30.929   1.00   0.46   1SG   1806       ATOM   1806   C   ASP   220   −0.656   17.248   26.895   1.00   0.46   1SG   1807       ATOM   1807   O   ASP   220   −1.259   17.666   25.908   1.00   0.46   1SG   1808       ATOM   1808   N   PHE   221   0.658   16.953   26.825   1.00   0.44   1SG   1809       ATOM   1809   CA   PHE   221   1.347   17.379   25.632   1.00   0.44   1SG   1810       ATOM   1810   CB   PHE   221   2.827   17.754   25.855   1.00   0.44   1SG   1811       ATOM   1811   CG   PHE   221   3.310   18.425   24.610   1.00   0.44   1SG   1812       ATOM   1812   CD1   PHE   221   3.005   19.745   24.370   1.00   0.44   1SG   1813       ATOM   1813   CD2   PHE   221   4.030   17.740   23.660   1.00   0.44   1SG   1814       ATOM   1814   CE1   PHE   221   3.429   20.383   23.228   1.00   0.44   1SG   1815       ATOM   1815   CE2   PHE   221   4.459   18.375   22.516   1.00   0.44   1SG   1816       ATOM   1816   CZ   PHE   221   4.162   19.696   22.293   1.00   0.44   1SG   1817       ATOM   1817   C   PHE   221   1.264   16.376   24.523   1.00   0.44   1SG   1818       ATOM   1818   O   PHE   221   1.072   15.174   24.692   1.00   0.44   1SG   1819       ATOM   1819   N   PRO   222   1.293   16.978   23.365   1.00   0.83   1SG   1820       ATOM   1820   CA   PRO   222   1.267   16.257   22.116   1.00   0.83   1SG   1821       ATOM   1821   CD   PRO   222   0.597   18.255   23.275   1.00   0.83   1SG   1822       ATOM   1822   CB   PRO   222   0.754   17.279   21.094   1.00   0.83   1SG   1823       ATOM   1823   CG   PRO   222   −0.076   18.276   21.905   1.00   0.83   1SG   1824       ATOM   1824   C   PRO   222   2.528   15.562   21.616   1.00   0.83   1SG   1825       ATOM   1825   O   PRO   222   3.359   16.305   21.099   1.00   0.83   1SG   1826       ATOM   1826   N   ILE   223   2.639   14.183   21.640   1.00   0.96   1SG   1827       ATOM   1827   CA   ILE   223   3.712   13.389   21.017   1.00   0.96   1SG   1828       ATOM   1828   CB   ILE   223   5.065   13.534   21.671   1.00   0.96   1SG   1829       ATOM   1829   CG2   ILE   223   5.956   12.416   21.109   1.00   0.96   1SG   1830       ATOM   1830   CG1   ILE   223   5.678   14.935   21.508   1.00   0.96   1SG   1831       ATOM   1831   CD1   ILE   223   5.989   15.306   20.059   1.00   0.96   1SG   1832       ATOM   1832   C   ILE   223   3.422   11.883   21.120   1.00   0.96   1SG   1833       ATOM   1833   O   ILE   223   3.335   11.406   22.247   1.00   0.96   1SG   1834       ATOM   1834   N   LYS   224   3.346   11.097   19.982   1.00   1.00   1SG   1835       ATOM   1835   CA   LYS   224   3.044   9.650   19.888   1.00   1.00   1SG   1836       ATOM   1836   CB   LYS   224   1.662   9.189   20.375   1.00   1.00   1SG   1837       ATOM   1837   CG   LYS   224   1.189   9.909   21.618   1.00   1.00   1SG   1838       ATOM   1838   CD   LYS   224   −0.300   9.853   21.844   1.00   1.00   1SG   1839       ATOM   1839   CE   LYS   224   −1.146   9.935   20.582   1.00   1.00   1SG   1840       ATOM   1840   NZ   LYS   224   −2.525   10.354   20.911   1.00   1.00   1SG   1841       ATOM   1841   C   LYS   224   3.009   9.235   18.417   1.00   1.00   1SG   1842       ATOM   1842   O   LYS   224   4.059   9.185   17.779   1.00   1.00   1SG   1843       ATOM   1843   N   THR   225   1.799   8.918   17.819   1.00   1.17   1SG   1844       ATOM   1844   CA   THR   225   1.712   8.654   16.372   1.00   1.17   1SG   1845       ATOM   1845   CB   THR   225   1.882   7.196   16.058   1.00   1.17   1SG   1846       ATOM   1846   OG1   THR   225   0.844   6.437   16.660   1.00   1.17   1SG   1847       ATOM   1847   CG2   THR   225   3.250   6.735   16.587   1.00   1.17   1SG   1848       ATOM   1848   C   THR   225   0.395   9.103   15.675   1.00   1.17   1SG   1849       ATOM   1849   O   THR   225   −0.553   8.324   15.588   1.00   1.17   1SG   1850       ATOM   1850   N   ASN   226   0.316   10.383   15.168   1.00   1.19   1SG   1851       ATOM   1851   CA   ASN   226   −0.553   11.340   14.434   1.00   1.19   1SG   1852       ATOM   1852   CB   ASN   226   −0.424   11.265   12.930   1.00   1.19   1SG   1853       ATOM   1853   CG   ASN   226   −1.185   12.429   12.309   1.00   1.19   1SG   1854       ATOM   1854   OD1   ASN   226   −1.280   13.515   12.878   1.00   1.19   1SG   1855       ATOM   1855   ND2   ASN   226   −1.749   12.192   11.094   1.00   1.19   1SG   1856       ATOM   1856   C   ASN   226   −2.040   11.611   14.710   1.00   1.19   1SG   1857       ATOM   1857   O   ASN   226   −2.909   10.904   14.212   1.00   1.19   1SG   1858       ATOM   1858   N   LEU   227   −2.306   12.731   15.453   1.00   1.03   1SG   1859       ATOM   1859   CA   LEU   227   −3.435   13.507   15.925   1.00   1.03   1SG   1860       ATOM   1860   CB   LEU   227   −3.814   13.250   17.388   1.00   1.03   1SG   1861       ATOM   1861   CG   LEU   227   −5.042   14.015   17.912   1.00   1.03   1SG   1862       ATOM   1862   CD2   LEU   227   −4.939   15.534   17.709   1.00   1.03   1SG   1863       ATOM   1863   CD1   LEU   227   −5.283   13.655   19.380   1.00   1.03   1SG   1864       ATOM   1864   C   LEU   227   −2.691   14.749   15.808   1.00   1.03   1SG   1865       ATOM   1865   O   LEU   227   −2.474   15.243   14.706   1.00   1.03   1SG   1866       ATOM   1866   N   GLU   228   −2.245   15.323   16.922   1.00   0.81   1SG   1867       ATOM   1867   CA   GLU   228   −1.062   15.877   16.408   1.00   0.81   1SG   1868       ATOM   1868   CB   GLU   228   −0.314   16.937   17.243   1.00   0.81   1SG   1869       ATOM   1869   CG   GLU   228   −1.087   18.243   17.419   1.00   0.81   1SG   1870       ATOM   1870   CD   GLU   228   −0.227   19.175   18.260   1.00   0.81   1SG   1871       ATOM   1871   OE1   GLU   228   0.891   19.524   17.798   1.00   0.81   1SG   1872       ATOM   1872   OE2   GLU   228   −0.673   19.549   19.378   1.00   0.81   1SG   1873       ATOM   1873   C   GLU   228   −0.338   14.567   16.313   1.00   0.81   1SG   1874       ATOM   1874   O   GLU   228   0.408   14.305   15.374   1.00   0.81   1SG   1875       ATOM   1875   N   ILE   229   −0.617   13.661   17.292   1.00   0.65   1SG   1876       ATOM   1876   CA   ILE   229   −0.177   12.316   17.161   1.00   0.65   1SG   1877       ATOM   1877   CB   ILE   229   1.091   12.207   17.829   1.00   0.65   1SG   1878       ATOM   1878   CG2   ILE   229   0.754   11.681   19.195   1.00   0.65   1SG   1879       ATOM   1879   CG1   ILE   229   2.124   11.535   16.943   1.00   0.65   1SG   1880       ATOM   1880   CD1   ILE   229   2.360   12.244   15.628   1.00   0.65   1SG   1881       ATOM   1881   C   ILE   229   −1.296   11.449   17.744   1.00   0.65   1SG   1882       ATOM   1882   O   ILE   229   −1.928   11.809   18.731   1.00   0.65   1SG   1883       ATOM   1883   N   VAL   230   −1.586   10.292   17.107   1.00   0.60   1SG   1884       ATOM   1884   CA   VAL   230   −2.664   9.358   17.273   1.00   0.60   1SG   1885       ATOM   1885   CB   VAL   230   −2.564   8.467   18.472   1.00   0.60   1SG   1886       ATOM   1886   CG1   VAL   230   −3.804   7.554   18.527   1.00   0.60   1SG   1887       ATOM   1887   CG2   VAL   230   −1.233   7.701   18.378   1.00   0.60   1SG   1888       ATOM   1888   C   VAL   230   −3.884   10.188   17.359   1.00   0.60   1SG   1889       ATOM   1889   O   VAL   230   −4.270   10.640   18.433   1.00   0.60   1SG   1890       ATOM   1890   N   ARG   231   −4.512   10.398   16.190   1.00   0.82   1SG   1891       ATOM   1891   CA   ARG   231   −5.602   11.302   16.057   1.00   0.82   1SG   1892       ATOM   1892   CB   ARG   231   −6.200   11.369   14.650   1.00   0.82   1SG   1893       ATOM   1893   CG   ARG   231   −7.187   12.519   14.418   1.00   0.82   1SG   1894       ATOM   1894   CD   ARG   231   −8.475   12.427   15.238   1.00   0.82   1SG   1895       ATOM   1895   NE   ARG   231   −9.342   13.567   14.827   1.00   0.82   1SG   1896       ATOM   1896   CZ   ARG   231   −9.145   14.808   15.360   1.00   0.82   1SG   1897       ATOM   1897   NH1   ARG   231   −8.142   15.020   16.261   1.00   0.82   1SG   1898       ATOM   1898   NH2   ARG   231   −9.953   15.838   14.977   1.00   0.82   1SG   1899       ATOM   1899   C   ARG   231   −6.665   10.849   16.938   1.00   0.82   1SG   1900       ATOM   1900   O   ARG   231   −7.309   9.828   16.688   1.00   0.82   1SG   1901       ATOM   1901   N   LYS   232   −6.860   11.635   17.998   1.00   1.10   1SG   1902       ATOM   1902   CA   LYS   232   −7.865   11.240   18.896   1.00   1.10   1SG   1903       ATOM   1903   CB   LYS   232   −7.301   10.506   20.108   1.00   1.10   1SG   1904       ATOM   1904   CG   LYS   232   −6.287   9.403   19.807   1.00   1.10   1SG   1905       ATOM   1905   CD   LYS   232   −6.842   8.194   19.062   1.00   1.10   1SG   1906       ATOM   1906   CE   LYS   232   −8.038   7.569   19.779   1.00   1.10   1SG   1907       ATOM   1907   NZ   LYS   232   −8.002   7.923   21.219   1.00   1.10   1SG   1908       ATOM   1908   C   LYS   232   −8.481   12.482   19.422   1.00   1.10   1SG   1909       ATOM   1909   O   LYS   232   −8.001   13.014   20.413   1.00   1.10   1SG   1910       ATOM   1910   N   LEU   233   −9.530   13.008   18.755   1.00   1.05   1SG   1911       ATOM   1911   CA   LEU   233   −10.307   14.025   19.399   1.00   1.05   1SG   1912       ATOM   1912   CB   LEU   233   −11.379   14.655   18.494   1.00   1.05   1SG   1913       ATOM   1913   CG   LEU   233   −12.198   15.753   19.197   1.00   1.05   1SG   1914       ATOM   1914   CD2   LEU   233   −13.365   16.227   18.315   1.00   1.05   1SG   1915       ATOM   1915   CD1   LEU   233   −11.296   16.920   19.634   1.00   1.05   1SG   1916       ATOM   1916   C   LEU   233   −10.968   13.167   20.417   1.00   1.05   1SG   1917       ATOM   1917   O   LEU   233   −11.272   13.559   21.543   1.00   1.05   1SG   1918       ATOM   1918   N   LYS   234   −11.169   11.922   19.949   1.00   0.87   1SG   1919       ATOM   1919   CA   LYS   234   −11.534   10.698   20.590   1.00   0.87   1SG   1920       ATOM   1920   CB   LYS   234   −12.987   10.657   21.092   1.00   0.87   1SG   1921       ATOM   1921   CG   LYS   234   −13.208   11.509   22.348   1.00   0.87   1SG   1922       ATOM   1922   CD   LYS   234   −14.679   11.774   22.676   1.00   0.87   1SG   1923       ATOM   1923   CE   LYS   234   −15.317   12.902   21.859   1.00   0.87   1SG   1924       ATOM   1924   NZ   LYS   234   −16.736   13.059   22.254   1.00   0.87   1SG   1925       ATOM   1925   C   LYS   234   −11.391   9.761   19.437   1.00   0.87   1SG   1926       ATOM   1926   O   LYS   234   −12.400   9.390   18.838   1.00   0.87   1SG   1927       ATOM   1927   N   LEU   235   −10.130   9.388   19.084   1.00   0.86   1SG   1928       ATOM   1928   CA   LEU   235   −9.932   8.712   17.840   1.00   0.86   1SG   1929       ATOM   1929   CB   LEU   235   −10.869   7.514   17.589   1.00   0.86   1SG   1930       ATOM   1930   CG   LEU   235   −10.767   6.386   18.628   1.00   0.86   1SG   1931       ATOM   1931   CD2   LEU   235   −11.663   5.205   18.221   1.00   0.86   1SG   1932       ATOM   1932   CD1   LEU   235   −11.079   6.890   20.046   1.00   0.86   1SG   1933       ATOM   1933   C   LEU   235   −10.385   9.833   17.001   1.00   0.86   1SG   1934       ATOM   1934   O   LEU   235   −9.968   10.969   17.192   1.00   0.86   1SG   1935       ATOM   1935   N   LEU   236   −11.275   9.599   16.050   1.00   0.75   1SG   1936       ATOM   1936   CA   LEU   236   −11.820   10.811   15.544   1.00   0.75   1SG   1937       ATOM   1937   CB   LEU   236   −11.540   11.040   14.049   1.00   0.75   1SG   1938       ATOM   1938   CG   LEU   236   −12.053   12.364   13.425   1.00   0.75   1SG   1939       ATOM   1939   CD2   LEU   236   −13.549   12.569   13.610   1.00   0.75   1SG   1940       ATOM   1940   CD1   LEU   236   −11.699   12.461   11.932   1.00   0.75   1SG   1941       ATOM   1941   C   LEU   236   −13.267   10.577   15.743   1.00   0.75   1SG   1942       ATOM   1942   O   LEU   236   −13.831   9.661   15.153   1.00   0.75   1SG   1943       ATOM   1943   N   MET   237   −13.896   11.354   16.633   1.00   0.47   1SG   1944       ATOM   1944   CA   MET   237   −15.292   11.129   16.806   1.00   0.47   1SG   1945       ATOM   1945   CB   MET   237   −15.823   11.460   18.211   1.00   0.47   1SG   1946       ATOM   1946   CG   MET   237   −17.232   10.913   18.447   1.00   0.47   1SG   1947       ATOM   1947   SD   MET   237   −17.780   10.929   20.180   1.00   0.47   1SG   1948       ATOM   1948   CE   MET   237   −16.769   9.512   20.703   1.00   0.47   1SG   1949       ATOM   1949   C   MET   237   −15.967   12.006   15.806   1.00   0.47   1SG   1950       ATOM   1950   O   MET   237   −15.475   13.078   15.461   1.00   0.47   1SG   1951       ATOM   1951   N   GLY   238   −17.150   11.574   15.343   1.00   0.43   1SG   1952       ATOM   1952   CA   GLY   238   −17.857   12.235   14.287   1.00   0.43   1SG   1953       ATOM   1953   C   GLY   238   −18.093   13.670   14.650   1.00   0.43   1SG   1954       ATOM   1954   O   GLY   238   −18.280   14.498   13.766   1.00   0.43   1SG   1955       ATOM   1955   N   GLU   239   −18.119   14.003   15.953   1.00   0.72   1SG   1956       ATOM   1956   CA   GLU   239   −18.436   15.344   16.365   1.00   0.72   1SG   1957       ATOM   1957   CB   GLU   239   −18.472   15.525   17.893   1.00   0.72   1SG   1958       ATOM   1958   CG   GLU   239   −17.126   15.336   18.596   1.00   0.72   1SG   1959       ATOM   1959   CD   GLU   239   −17.199   16.041   19.947   1.00   0.72   1SG   1960       ATOM   1960   OE1   GLU   239   −17.605   17.233   19.977   1.00   0.72   1SG   1961       ATOM   1961   OE2   GLU   239   −16.844   15.406   20.968   1.00   0.72   1SG   1962       ATOM   1962   C   GLU   239   −17.443   16.343   15.824   1.00   0.72   1SG   1963       ATOM   1963   O   GLU   239   −17.838   17.427   15.394   1.00   0.72   1SG   1964       ATOM   1964   N   ASN   240   −16.139   15.995   15.827   1.00   0.88   1SG   1965       ATOM   1965   CA   ASN   240   −15.046   16.831   15.390   1.00   0.88   1SG   1966       ATOM   1966   CB   ASN   240   −14.696   16.723   13.884   1.00   0.88   1SG   1967       ATOM   1967   CG   ASN   240   −15.801   17.282   12.992   1.00   0.88   1SG   1968       ATOM   1968   OD1   ASN   240   −15.579   18.283   12.317   1.00   0.88   1SG   1969       ATOM   1969   ND2   ASN   240   −17.003   16.665   12.987   1.00   0.88   1SG   1970       ATOM   1970   C   ASN   240   −15.253   18.273   15.766   1.00   0.88   1SG   1971       ATOM   1971   O   ASN   240   −15.895   19.053   15.064   1.00   0.88   1SG   1972       ATOM   1972   N   ASN   241   −14.715   18.672   16.933   1.00   0.64   1SG   1973       ATOM   1973   CA   ASN   241   −14.798   20.039   17.362   1.00   0.64   1SG   1974       ATOM   1974   CB   ASN   241   −14.377   20.242   18.831   1.00   0.64   1SG   1975       ATOM   1975   CG   ASN   241   −14.517   21.721   19.190   1.00   0.64   1SG   1976       ATOM   1976   OD1   ASN   241   −13.834   22.601   18.659   1.00   0.64   1SG   1977       ATOM   1977   ND2   ASN   241   −15.445   22.018   20.137   1.00   0.64   1SG   1978       ATOM   1978   C   ASN   241   −13.866   20.875   16.534   1.00   0.64   1SG   1979       ATOM   1979   O   ASN   241   −14.176   22.014   16.190   1.00   0.64   1SG   1980       ATOM   1980   N   LEU   242   −12.698   20.309   16.185   1.00   0.31   1SG   1981       ATOM   1981   CA   LEU   242   −11.652   21.080   15.577   1.00   0.31   1SG   1982       ATOM   1982   CB   LEU   242   −10.393   20.242   15.302   1.00   0.31   1SG   1983       ATOM   1983   CG   LEU   242   −9.746   19.659   16.575   1.00   0.31   1SG   1984       ATOM   1984   CD2   LEU   242   −9.490   20.751   17.627   1.00   0.31   1SG   1985       ATOM   1985   CD1   LEU   242   −8.493   18.838   16.231   1.00   0.31   1SG   1986       ATOM   1986   C   LEU   242   −12.071   21.687   14.278   1.00   0.31   1SG   1987       ATOM   1987   O   LEU   242   −11.887   22.886   14.064   1.00   0.31   1SG   1988       ATOM   1988   N   GLU   243   −12.659   20.895   13.369   1.00   0.16   1SG   1989       ATOM   1989   CA   GLU   243   −12.946   21.420   12.065   1.00   0.16   1SG   1990       ATOM   1990   CB   GLU   243   −13.538   20.355   11.128   1.00   0.16   1SG   1991       ATOM   1991   CG   GLU   243   −13.857   20.873   9.726   1.00   0.16   1SG   1992       ATOM   1992   CD   GLU   243   −14.498   19.729   8.956   1.00   0.16   1SG   1993       ATOM   1993   OE1   GLU   243   −14.168   18.554   9.266   1.00   0.16   1SG   1994       ATOM   1994   OE2   GLU   243   −15.333   20.012   8.055   1.00   0.16   1SG   1995       ATOM   1995   C   GLU   243   −13.947   22.528   12.135   1.00   0.16   1SG   1996       ATOM   1996   O   GLU   243   −13.731   23.609   11.589   1.00   0.16   1SG   1997       ATOM   1997   N   THR   244   −15.066   22.288   12.842   1.00   0.27   1SG   1998       ATOM   1998   CA   THR   244   −16.164   23.205   12.800   1.00   0.27   1SG   1999       ATOM   1999   CB   THR   244   −17.355   22.680   13.543   1.00   0.27   1SG   2000       ATOM   2000   OG1   THR   244   −17.043   22.517   14.918   1.00   0.27   1SG   2001       ATOM   2001   CG2   THR   244   −17.753   21.327   12.927   1.00   0.27   1SG   2002       ATOM   2002   C   THR   244   −15.839   24.546   13.372   1.00   0.27   1SG   2003       ATOM   2003   O   THR   244   −15.950   25.557   12.681   1.00   0.27   1SG   2004       ATOM   2004   N   GLU   245   −15.407   24.606   14.643   1.00   0.49   1SG   2005       ATOM   2005   CA   GLU   245   −15.237   25.910   15.211   1.00   0.49   1SG   2006       ATOM   2006   CB   GLU   245   −14.992   25.919   16.728   1.00   0.49   1SG   2007       ATOM   2007   CG   GLU   245   −16.251   25.628   17.547   1.00   0.49   1SG   2008       ATOM   2008   CD   GLU   245   −15.947   25.978   18.995   1.00   0.49   1SG   2009       ATOM   2009   OE1   GLU   245   −14.827   25.636   19.460   1.00   0.49   1SG   2010       ATOM   2010   OE2   GLU   245   −16.823   26.601   19.652   1.00   0.49   1SG   2011       ATOM   2011   C   GLU   245   −14.103   26.622   14.563   1.00   0.49   1SG   2012       ATOM   2012   O   GLU   245   −14.247   27.772   14.149   1.00   0.49   1SG   2013       ATOM   2013   N   LYS   246   −12.936   25.967   14.433   1.00   0.68   1SG   2014       ATOM   2014   CA   LYS   246   −11.866   26.736   13.881   1.00   0.68   1SG   2015       ATOM   2015   CB   LYS   246   −11.156   27.602   14.934   1.00   0.68   1SG   2016       ATOM   2016   CG   LYS   246   −12.043   28.692   15.534   1.00   0.68   1SG   2017       ATOM   2017   CD   LYS   246   −11.506   29.252   16.852   1.00   0.68   1SG   2018       ATOM   2018   CE   LYS   246   −10.056   29.728   16.776   1.00   0.68   1SG   2019       ATOM   2019   NZ   LYS   246   −9.629   30.249   18.094   1.00   0.68   1SG   2020       ATOM   2020   C   LYS   246   −10.827   25.823   13.329   1.00   0.68   1SG   2021       ATOM   2021   O   LYS   246   −10.346   24.915   14.004   1.00   0.68   1SG   2022       ATOM   2022   N   MET   247   −10.467   26.051   12.055   1.00   0.64   1SG   2023       ATOM   2023   CA   MET   247   −9.393   25.332   11.448   1.00   0.64   1SG   2024       ATOM   2024   CB   MET   247   −9.776   24.672   10.106   1.00   0.64   1SG   2025       ATOM   2025   CG   MET   247   −10.155   25.639   8.980   1.00   0.64   1SG   2026       ATOM   2026   SD   MET   247   −8.751   26.411   8.115   1.00   0.64   1SG   2027       ATOM   2027   CE   MET   247   −9.775   27.390   6.979   1.00   0.64   1SG   2028       ATOM   2028   C   MET   247   −8.361   26.379   11.204   1.00   0.64   1SG   2029       ATOM   2029   O   MET   247   −8.672   27.485   10.765   1.00   0.64   1SG   2030       ATOM   2030   N   PRO   248   −7.144   26.074   11.536   1.00   0.35   1SG   2031       ATOM   2031   CA   PRO   248   −6.118   27.063   11.362   1.00   0.35   1SG   2032       ATOM   2032   CD   PRO   248   −6.890   25.236   12.696   1.00   0.35   1SG   2033       ATOM   2033   CB   PRO   248   −5.018   26.726   12.373   1.00   0.35   1SG   2034       ATOM   2034   CG   PRO   248   −5.372   25.320   12.889   1.00   0.35   1SG   2035       ATOM   2035   C   PRO   248   −5.645   27.163   9.948   1.00   0.35   1SG   2036       ATOM   2036   O   PRO   248   −5.853   26.232   9.172   1.00   0.35   1SG   2037       ATOM   2037   N   SER   249   −5.055   28.317   9.585   1.00   0.28   1SG   2038       ATOM   2038   CA   SER   249   −4.503   28.509   8.278   1.00   0.28   1SG   2039       ATOM   2039   CB   SER   249   −4.059   29.962   8.027   1.00   0.28   1SG   2040       ATOM   2040   OG   SER   249   −5.183   30.830   8.057   1.00   0.28   1SG   2041       ATOM   2041   C   SER   249   −3.291   27.643   8.167   1.00   0.28   1SG   2042       ATOM   2042   O   SER   249   −3.053   27.021   7.133   1.00   0.28   1SG   2043       ATOM   2043   N   HIS   250   −2.482   27.589   9.243   1.00   0.46   1SG   2044       ATOM   2044   CA   HIS   250   −1.284   26.805   9.212   1.00   0.46   1SG   2045       ATOM   2045   ND1   HIS   250   0.871   29.232   10.099   1.00   0.46   1SG   2046       ATOM   2046   CG   HIS   250   0.100   28.911   9.006   1.00   0.46   1SG   2047       ATOM   2047   CB   HIS   250   −0.120   27.516   8.502   1.00   0.46   1SG   2048       ATOM   2048   NE2   HIS   250   0.068   31.148   9.305   1.00   0.46   1SG   2049       ATOM   2049   CD2   HIS   250   −0.383   30.093   8.533   1.00   0.46   1SG   2050       ATOM   2050   CE1   HIS   250   0.818   30.581   10.233   1.00   0.46   1SG   2051       ATOM   2051   C   HIS   250   −0.868   26.521   10.621   1.00   0.46   1SG   2052       ATOM   2052   O   HIS   250   −1.506   26.965   11.574   1.00   0.46   1SG   2053       ATOM   2053   N   LYS   251   0.217   25.736   10.776   1.00   0.55   1SG   2054       ATOM   2054   CA   LYS   251   0.731   25.362   12.063   1.00   0.55   1SG   2055       ATOM   2055   CB   LYS   251   1.389   26.524   12.830   1.00   0.55   1SG   2056       ATOM   2056   CG   LYS   251   2.659   27.061   12.167   1.00   0.55   1SG   2057       ATOM   2057   CD   LYS   251   3.179   28.351   12.805   1.00   0.55   1SG   2058       ATOM   2058   CE   LYS   251   2.203   29.525   12.712   1.00   0.55   1SG   2059       ATOM   2059   NZ   LYS   251   2.792   30.723   13.351   1.00   0.55   1SG   2060       ATOM   2060   C   LYS   251   −0.371   24.802   12.908   1.00   0.55   1SG   2061       ATOM   2061   O   LYS   251   −0.682   25.335   13.973   1.00   0.55   1SG   2062       ATOM   2062   N   LYS   252   −0.981   23.688   12.454   1.00   0.53   1SG   2063       ATOM   2063   CA   LYS   252   −2.052   23.086   13.195   1.00   0.53   1SG   2064       ATOM   2064   CB   LYS   252   −2.560   21.766   12.621   1.00   0.53   1SG   2065       ATOM   2065   CG   LYS   252   −3.706   21.151   13.435   1.00   0.53   1SG   2066       ATOM   2066   CD   LYS   252   −5.006   21.954   13.386   1.00   0.53   1SG   2067       ATOM   2067   CE   LYS   252   −6.205   21.247   14.020   1.00   0.53   1SG   2068       ATOM   2068   NZ   LYS   252   −7.414   22.095   13.921   1.00   0.53   1SG   2069       ATOM   2069   C   LYS   252   −1.553   22.626   14.516   1.00   0.53   1SG   2070       ATOM   2070   O   LYS   252   −2.202   22.836   15.537   1.00   0.53   1SG   2071       ATOM   2071   N   GLU   253   −0.368   21.987   14.515   1.00   0.37   1SG   2072       ATOM   2072   CA   GLU   253   0.140   21.289   15.664   1.00   0.37   1SG   2073       ATOM   2073   CB   GLU   253   1.560   20.763   15.423   1.00   0.37   1SG   2074       ATOM   2074   CG   GLU   253   1.658   19.769   14.269   1.00   0.37   1SG   2075       ATOM   2075   CD   GLU   253   3.136   19.524   14.005   1.00   0.37   1SG   2076       ATOM   2076   OE1   GLU   253   3.903   20.524   13.985   1.00   0.37   1SG   2077       ATOM   2077   OE2   GLU   253   3.520   18.338   13.825   1.00   0.37   1SG   2078       ATOM   2078   C   GLU   253   0.249   22.216   16.826   1.00   0.37   1SG   2079       ATOM   2079   O   GLU   253   −0.213   21.899   17.920   1.00   0.37   1SG   2080       ATOM   2080   N   ARG   254   0.869   23.391   16.617   1.00   0.24   1SG   2081       ATOM   2081   CA   ARG   254   1.061   24.323   17.688   1.00   0.24   1SG   2082       ATOM   2082   CB   ARG   254   1.846   25.576   17.264   1.00   0.24   1SG   2083       ATOM   2083   CG   ARG   254   3.332   25.321   17.004   1.00   0.24   1SG   2084       ATOM   2084   CD   ARG   254   4.098   26.573   16.574   1.00   0.24   1SG   2085       ATOM   2085   NE   ARG   254   5.532   26.194   16.429   1.00   0.24   1SG   2086       ATOM   2086   CZ   ARG   254   6.368   26.961   15.671   1.00   0.24   1SG   2087       ATOM   2087   NH1   ARG   254   5.885   28.059   15.020   1.00   0.24   1SG   2088       ATOM   2088   NH2   ARG   254   7.688   26.630   15.563   1.00   0.24   1SG   2089       ATOM   2089   C   ARG   254   −0.277   24.789   18.155   1.00   0.24   1SG   2090       ATOM   2090   O   ARG   254   −0.499   24.963   19.351   1.00   0.24   1SG   2091       ATOM   2091   N   TRP   255   −1.205   24.992   17.203   1.00   0.44   1SG   2092       ATOM   2092   CA   TRP   255   −2.516   25.508   17.480   1.00   0.44   1SG   2093       ATOM   2093   CB   TRP   255   −3.347   25.640   16.190   1.00   0.44   1SG   2094       ATOM   2094   CG   TRP   255   −4.724   26.234   16.358   1.00   0.44   1SG   2095       ATOM   2095   CD2   TRP   255   −5.938   25.468   16.385   1.00   0.44   1SG   2096       ATOM   2096   CD1   TRP   255   −5.090   27.543   16.477   1.00   0.44   1SG   2097       ATOM   2097   NE1   TRP   255   −6.456   27.640   16.582   1.00   0.44   1SG   2098       ATOM   2098   CE2   TRP   255   −6.991   26.371   16.525   1.00   0.44   1SG   2099       ATOM   2099   CE3   TRP   255   −6.157   24.124   16.295   1.00   0.44   1SG   2100       ATOM   2100   CZ2   TRP   255   −8.286   25.941   16.579   1.00   0.44   1SG   2101       ATOM   2101   CZ3   TRP   255   −7.464   23.693   16.354   1.00   0.44   1SG   2102       ATOM   2102   CH2   TRP   255   −8.508   24.585   16.494   1.00   0.44   1SG   2103       ATOM   2103   C   TRP   255   −3.225   24.573   18.413   1.00   0.44   1SG   2104       ATOM   2104   O   TRP   255   −3.857   25.004   19.377   1.00   0.44   1SG   2105       ATOM   2105   N   LYS   256   −3.126   23.260   18.149   1.00   0.69   1SG   2106       ATOM   2106   CA   LYS   256   −3.751   22.251   18.967   1.00   0.69   1SG   2107       ATOM   2107   CB   LYS   256   −3.631   20.828   18.397   1.00   0.69   1SG   2108       ATOM   2108   CG   LYS   256   −4.034   19.724   19.384   1.00   0.69   1SG   2109       ATOM   2109   CD   LYS   256   −5.530   19.604   19.680   1.00   0.69   1SG   2110       ATOM   2110   CE   LYS   256   −6.244   20.940   19.843   1.00   0.69   1SG   2111       ATOM   2111   NZ   LYS   256   −6.532   21.515   18.509   1.00   0.69   1SG   2112       ATOM   2112   C   LYS   256   −3.091   22.220   20.311   1.00   0.69   1SG   2113       ATOM   2113   O   LYS   256   −3.691   21.794   21.295   1.00   0.69   1SG   2114       ATOM   2114   N   LYS   257   −1.813   22.628   20.379   1.00   0.48   1SG   2115       ATOM   2115   CA   LYS   257   −1.078   22.592   21.606   1.00   0.48   1SG   2116       ATOM   2116   CB   LYS   257   0.393   22.988   21.410   1.00   0.48   1SG   2117       ATOM   2117   CG   LYS   257   1.165   21.914   20.637   1.00   0.48   1SG   2118       ATOM   2118   CD   LYS   257   2.506   22.381   20.077   1.00   0.48   1SG   2119       ATOM   2119   CE   LYS   257   3.334   21.264   19.450   1.00   0.48   1SG   2120       ATOM   2120   NZ   LYS   257   4.612   21.805   18.939   1.00   0.48   1SG   2121       ATOM   2121   C   LYS   257   −1.720   23.503   22.604   1.00   0.48   1SG   2122       ATOM   2122   O   LYS   257   −1.635   23.247   23.803   1.00   0.48   1SG   2123       ATOM   2123   N   HIS   258   −2.358   24.600   22.145   1.00   0.35   1SG   2124       ATOM   2124   CA   HIS   258   −3.016   25.498   23.056   1.00   0.35   1SG   2125       ATOM   2125   ND1   HIS   258   −3.568   28.461   20.669   1.00   0.35   1SG   2126       ATOM   2126   CG   HIS   258   −3.037   27.595   21.600   1.00   0.35   1SG   2127       ATOM   2127   CB   HIS   258   −3.850   26.593   22.365   1.00   0.35   1SG   2128       ATOM   2128   NE2   HIS   258   −1.390   28.897   20.772   1.00   0.35   1SG   2129       ATOM   2129   CD2   HIS   258   −1.706   27.875   21.650   1.00   0.35   1SG   2130       ATOM   2130   CE1   HIS   258   −2.540   29.216   20.206   1.00   0.35   1SG   2131       ATOM   2131   C   HIS   258   −3.961   24.697   23.903   1.00   0.35   1SG   2132       ATOM   2132   O   HIS   258   −4.497   23.675   23.477   1.00   0.35   1SG   2133       ATOM   2133   N   TYR   259   −4.175   25.144   25.156   1.00   0.55   1SG   2134       ATOM   2134   CA   TYR   259   −5.019   24.423   26.061   1.00   0.55   1SG   2135       ATOM   2135   CB   TYR   259   −4.958   24.957   27.506   1.00   0.55   1SG   2136       ATOM   2136   CG   TYR   259   −5.342   26.398   27.536   1.00   0.55   1SG   2137       ATOM   2137   CD1   TYR   259   −6.658   26.787   27.639   1.00   0.55   1SG   2138       ATOM   2138   CD2   TYR   259   −4.368   27.368   27.467   1.00   0.55   1SG   2139       ATOM   2139   CE1   TYR   259   −6.994   28.121   27.671   1.00   0.55   1SG   2140       ATOM   2140   CE2   TYR   259   −4.696   28.701   27.498   1.00   0.55   1SG   2141       ATOM   2141   CZ   TYR   259   −6.012   29.080   27.600   1.00   0.55   1SG   2142       ATOM   2142   OH   TYR   259   −6.349   30.450   27.633   1.00   0.55   1SG   2143       ATOM   2143   C   TYR   259   −6.437   24.444   25.596   1.00   0.55   1SG   2144       ATOM   2144   O   TYR   259   −7.123   23.424   25.661   1.00   0.55   1SG   2145       ATOM   2145   N   GLU   260   −6.902   25.601   25.084   1.00   0.75   1SG   2146       ATOM   2146   CA   GLU   260   −8.281   25.744   24.719   1.00   0.75   1SG   2147       ATOM   2147   CB   GLU   260   −8.645   27.160   24.229   1.00   0.75   1SG   2148       ATOM   2148   CG   GLU   260   −7.821   27.664   23.046   1.00   0.75   1SG   2149       ATOM   2149   CD   GLU   260   −6.508   28.216   23.584   1.00   0.75   1SG   2150       ATOM   2150   OE1   GLU   260   −6.285   28.136   24.822   1.00   0.75   1SG   2151       ATOM   2151   OE2   GLU   260   −5.710   28.731   22.757   1.00   0.75   1SG   2152       ATOM   2152   C   GLU   260   −8.632   24.758   23.658   1.00   0.75   1SG   2153       ATOM   2153   O   GLU   260   −9.675   24.110   23.734   1.00   0.75   1SG   2154       ATOM   2154   N   VAL   261   −7.769   24.595   22.644   1.00   0.85   1SG   2155       ATOM   2155   CA   VAL   261   −8.090   23.627   21.645   1.00   0.85   1SG   2156       ATOM   2156   CB   VAL   261   −7.147   23.662   20.485   1.00   0.85   1SG   2157       ATOM   2157   CG1   VAL   261   −7.396   24.963   19.703   1.00   0.85   1SG   2158       ATOM   2158   CG2   VAL   261   −5.721   23.593   21.027   1.00   0.85   1SG   2159       ATOM   2159   C   VAL   261   −8.118   22.310   22.348   1.00   0.85   1SG   2160       ATOM   2160   O   VAL   261   −8.911   21.433   22.004   1.00   0.85   1SG   2161       ATOM   2161   N   VAL   262   −7.229   22.145   23.348   1.00   0.92   1SG   2162       ATOM   2162   CA   VAL   262   −7.281   21.055   24.285   1.00   0.92   1SG   2163       ATOM   2163   CB   VAL   262   −8.643   20.460   24.535   1.00   0.92   1SG   2164       ATOM   2164   CG1   VAL   262   −8.500   19.285   25.516   1.00   0.92   1SG   2165       ATOM   2165   CG2   VAL   262   −9.578   21.575   25.028   1.00   0.92   1SG   2166       ATOM   2166   C   VAL   262   −6.347   19.960   23.949   1.00   0.92   1SG   2167       ATOM   2167   O   VAL   262   −6.224   19.522   22.811   1.00   0.92   1SG   2168       ATOM   2168   N   ASN   263   −5.722   19.462   25.028   1.00   0.89   1SG   2169       ATOM   2169   CA   ASN   263   −4.684   18.485   24.996   1.00   0.89   1SG   2170       ATOM   2170   CB   ASN   263   −4.363   17.890   26.374   1.00   0.89   1SG   2171       ATOM   2171   CG   ASN   263   −5.601   17.166   26.879   1.00   0.89   1SG   2172       ATOM   2172   OD1   ASN   263   −6.677   17.752   26.988   1.00   0.89   1SG   2173       ATOM   2173   ND2   ASN   263   −5.449   15.851   27.188   1.00   0.89   1SG   2174       ATOM   2174   C   ASN   263   −4.991   17.367   24.065   1.00   0.89   1SG   2175       ATOM   2175   O   ASN   263   −6.127   17.147   23.658   1.00   0.89   1SG   2176       ATOM   2176   N   GLY   264   −3.930   16.607   23.735   1.00   0.67   1SG   2177       ATOM   2177   CA   GLY   264   −3.991   15.485   22.849   1.00   0.67   1SG   2178       ATOM   2178   C   GLY   264   −2.573   15.026   22.671   1.00   0.67   1SG   2179       ATOM   2179   O   GLY   264   −1.855   14.928   23.663   1.00   0.67   1SG   2180       ATOM   2180   N   LYS   265   −2.109   14.738   21.431   1.00   0.72   1SG   2181       ATOM   2181   CA   LYS   265   −0.742   14.266   21.272   1.00   0.72   1SG   2182       ATOM   2182   CB   LYS   265   −0.560   12.776   21.577   1.00   0.72   1SG   2183       ATOM   2183   CG   LYS   265   −0.802   12.462   23.063   1.00   0.72   1SG   2184       ATOM   2184   CD   LYS   265   −2.266   12.215   23.427   1.00   0.72   1SG   2185       ATOM   2185   CE   LYS   265   −2.514   12.096   24.930   1.00   0.72   1SG   2186       ATOM   2186   NZ   LYS   265   −3.968   12.093   25.203   1.00   0.72   1SG   2187       ATOM   2187   C   LYS   265   −0.205   14.702   19.901   1.00   0.72   1SG   2188       ATOM   2188   O   LYS   265   −1.037   15.317   19.249   1.00   0.72   1SG   2189       ATOM   2189   N   LEU   266   1.116   14.465   19.463   1.00   0.94   1SG   2190       ATOM   2190   CA   LEU   266   1.814   15.059   18.281   1.00   0.94   1SG   2191       ATOM   2191   CB   LEU   266   2.266   16.511   18.595   1.00   0.94   1SG   2192       ATOM   2192   CG   LEU   266   3.105   17.289   17.553   1.00   0.94   1SG   2193       ATOM   2193   CD2   LEU   266   3.538   18.654   18.107   1.00   0.94   1SG   2194       ATOM   2194   CD1   LEU   266   2.395   17.412   16.195   1.00   0.94   1SG   2195       ATOM   2195   C   LEU   266   3.050   14.324   17.686   1.00   0.94   1SG   2196       ATOM   2196   O   LEU   266   3.602   13.395   18.275   1.00   0.94   1SG   2197       ATOM   2197   N   THR   267   3.482   14.740   16.452   1.00   0.94   1SG   2198       ATOM   2198   CA   THR   267   4.510   14.213   15.570   1.00   0.94   1SG   2199       ATOM   2199   CB   THR   267   4.331   14.608   14.126   1.00   0.94   1SG   2200       ATOM   2200   OG1   THR   267   4.591   15.996   13.990   1.00   0.94   1SG   2201       ATOM   2201   CG2   THR   267   2.898   14.333   13.647   1.00   0.94   1SG   2202       ATOM   2202   C   THR   267   5.857   14.779   15.853   1.00   0.94   1SG   2203       ATOM   2203   O   THR   267   6.054   15.620   16.727   1.00   0.94   1SG   2204       ATOM   2204   N   ASN   268   6.833   14.233   15.100   1.00   0.94   1SG   2205       ATOM   2205   CA   ASN   268   8.205   14.634   15.095   1.00   0.94   1SG   2206       ATOM   2206   CB   ASN   268   9.128   13.550   14.507   1.00   0.94   1SG   2207       ATOM   2207   CG   ASN   268   8.760   13.325   13.041   1.00   0.94   1SG   2208       ATOM   2208   OD1   ASN   268   9.444   13.802   12.136   1.00   0.94   1SG   2209       ATOM   2209   ND2   ASN   268   7.650   12.580   12.795   1.00   0.94   1SG   2210       ATOM   2210   C   ASN   268   8.426   15.878   14.286   1.00   0.94   1SG   2211       ATOM   2211   O   ASN   268   9.143   16.782   14.709   1.00   0.94   1SG   2212       ATOM   2212   N   MET   269   7.814   15.985   13.090   1.00   0.89   1SG   2213       ATOM   2213   CA   MET   269   8.249   17.089   12.290   1.00   0.89   1SG   2214       ATOM   2214   CB   MET   269   9.676   16.829   11.764   1.00   0.89   1SG   2215       ATOM   2215   CG   MET   269   10.416   18.006   11.129   1.00   0.89   1SG   2216       ATOM   2216   SD   MET   269   11.788   17.485   10.065   1.00   0.89   1SG   2217       ATOM   2217   CE   MET   269   10.739   16.688   8.814   1.00   0.89   1SG   2218       ATOM   2218   C   MET   269   7.352   17.207   11.101   1.00   0.89   1SG   2219       ATOM   2219   O   MET   269   6.292   16.590   11.017   1.00   0.89   1SG   2220       ATOM   2220   N   GLY   270   7.792   18.043   10.145   1.00   0.70   1SG   2221       ATOM   2221   CA   GLY   270   7.112   18.285   8.921   1.00   0.70   1SG   2222       ATOM   2222   C   GLY   270   8.047   19.103   8.104   1.00   0.70   1SG   2223       ATOM   2223   O   GLY   270   9.155   18.680   7.779   1.00   0.70   1SG   2224       ATOM   2224   N   THR   271   7.592   20.305   7.734   1.00   0.65   1SG   2225       ATOM   2225   CA   THR   271   8.378   21.204   6.955   1.00   0.65   1SG   2226       ATOM   2226   CB   THR   271   7.606   22.420   6.549   1.00   0.65   1SG   2227       ATOM   2227   OG1   THR   271   8.357   23.196   5.628   1.00   0.65   1SG   2228       ATOM   2228   CG2   THR   271   7.289   23.236   7.811   1.00   0.65   1SG   2229       ATOM   2229   C   THR   271   9.547   21.653   7.775   1.00   0.65   1SG   2230       ATOM   2230   O   THR   271   10.632   21.878   7.242   1.00   0.65   1SG   2231       ATOM   2231   N   ASP   272   9.357   21.795   9.102   1.00   0.68   1SG   2232       ATOM   2232   CA   ASP   272   10.406   22.296   9.945   1.00   0.68   1SG   2233       ATOM   2233   CB   ASP   272   9.962   22.626   11.384   1.00   0.68   1SG   2234       ATOM   2234   CG   ASP   272   9.440   21.366   12.050   1.00   0.68   1SG   2235       ATOM   2235   OD1   ASP   272   9.088   20.407   11.311   1.00   0.68   1SG   2236       ATOM   2236   OD2   ASP   272   9.381   21.348   13.310   1.00   0.68   1SG   2237       ATOM   2237   C   ASP   272   11.559   21.342   9.976   1.00   0.68   1SG   2238       ATOM   2238   O   ASP   272   11.506   20.257   9.402   1.00   0.68   1SG   2239       ATOM   2239   N   LYS   273   12.648   21.771   10.650   1.00   0.68   1SG   2240       ATOM   2240   CA   LYS   273   13.905   21.074   10.694   1.00   0.68   1SG   2241       ATOM   2241   CB   LYS   273   15.025   21.882   11.378   1.00   0.68   1SG   2242       ATOM   2242   CG   LYS   273   15.371   23.203   10.681   1.00   0.68   1SG   2243       ATOM   2243   CD   LYS   273   15.930   23.052   9.264   1.00   0.68   1SG   2244       ATOM   2244   CE   LYS   273   16.211   24.390   8.573   1.00   0.68   1SG   2245       ATOM   2245   NZ   LYS   273   17.321   25.092   9.255   1.00   0.68   1SG   2246       ATOM   2246   C   LYS   273   13.787   19.764   11.417   1.00   0.68   1SG   2247       ATOM   2247   O   LYS   273   13.091   19.629   12.422   1.00   0.68   1SG   2248       ATOM   2248   N   ILE   274   14.504   18.765   10.865   1.00   0.66   1SG   2249       ATOM   2249   CA   ILE   274   14.608   17.386   11.252   1.00   0.66   1SG   2250       ATOM   2250   CB   ILE   274   15.248   16.557   10.177   1.00   0.66   1SG   2251       ATOM   2251   CG2   ILE   274   16.670   17.094   9.947   1.00   0.66   1SG   2252       ATOM   2252   CG1   ILE   274   15.190   15.063   10.537   1.00   0.66   1SG   2253       ATOM   2253   CD1   ILE   274   15.561   14.138   9.379   1.00   0.66   1SG   2254       ATOM   2254   C   ILE   274   15.413   17.170   12.494   1.00   0.66   1SG   2255       ATOM   2255   O   ILE   274   15.192   16.183   13.192   1.00   0.66   1SG   2256       ATOM   2256   N   HIS   275   16.375   18.063   12.795   1.00   0.71   1SG   2257       ATOM   2257   CA   HIS   275   17.330   17.803   13.838   1.00   0.71   1SG   2258       ATOM   2258   ND1   HIS   275   18.572   20.302   11.969   1.00   0.71   1SG   2259       ATOM   2259   CG   HIS   275   19.055   19.431   12.919   1.00   0.71   1SG   2260       ATOM   2260   CB   HIS   275   18.269   18.993   14.119   1.00   0.71   1SG   2261       ATOM   2261   NE2   HIS   275   20.632   19.755   11.338   1.00   0.71   1SG   2262       ATOM   2262   CD2   HIS   275   20.315   19.106   12.519   1.00   0.71   1SG   2263       ATOM   2263   CE1   HIS   275   19.554   20.461   11.047   1.00   0.71   1SG   2264       ATOM   2264   C   HIS   275   16.666   17.433   15.130   1.00   0.71   1SG   2265       ATOM   2265   O   HIS   275   17.029   16.407   15.706   1.00   0.71   1SG   2266       ATOM   2266   N   PRO   276   15.715   18.166   15.636   1.00   0.65   1SG   2267       ATOM   2267   CA   PRO   276   15.164   17.776   16.902   1.00   0.65   1SG   2268       ATOM   2268   CD   PRO   276   15.604   19.598   15.407   1.00   0.65   1SG   2269       ATOM   2269   CB   PRO   276   14.306   18.951   17.368   1.00   0.65   1SG   2270       ATOM   2270   CG   PRO   276   14.964   20.167   16.686   1.00   0.65   1SG   2271       ATOM   2271   C   PRO   276   14.446   16.472   16.830   1.00   0.65   1SG   2272       ATOM   2272   O   PRO   276   14.557   15.682   17.767   1.00   0.65   1SG   2273       ATOM   2273   N   PRO   277   13.727   16.231   15.776   1.00   0.54   1SG   2274       ATOM   2274   CA   PRO   277   13.029   14.987   15.660   1.00   0.54   1SG   2275       ATOM   2275   CD   PRO   277   13.049   17.294   15.053   1.00   0.54   1SG   2276       ATOM   2276   CB   PRO   277   12.011   15.171   14.526   1.00   0.54   1SG   2277       ATOM   2277   CG   PRO   277   12.337   16.550   13.915   1.00   0.54   1SG   2278       ATOM   2278   C   PRO   277   13.970   13.852   15.492   1.00   0.54   1SG   2279       ATOM   2279   O   PRO   277   13.657   12.743   15.925   1.00   0.54   1SG   2280       ATOM   2280   N   LEU   278   15.121   14.108   14.854   1.00   0.63   1SG   2281       ATOM   2281   CA   LEU   278   16.085   13.078   14.670   1.00   0.63   1SG   2282       ATOM   2282   CB   LEU   278   17.264   13.552   13.789   1.00   0.63   1SG   2283       ATOM   2283   CG   LEU   278   18.428   12.553   13.624   1.00   0.63   1SG   2284       ATOM   2284   CD2   LEU   278   17.916   11.180   13.155   1.00   0.63   1SG   2285       ATOM   2285   CD1   LEU   278   19.294   12.467   14.891   1.00   0.63   1SG   2286       ATOM   2286   C   LEU   278   16.587   12.693   16.019   1.00   0.63   1SG   2287       ATOM   2287   O   LEU   278   16.737   11.511   16.322   1.00   0.63   1SG   2288       ATOM   2288   N   GLU   279   16.880   13.691   16.871   1.00   0.72   1SG   2289       ATOM   2289   CA   GLU   279   17.437   13.344   18.142   1.00   0.72   1SG   2290       ATOM   2290   CB   GLU   279   17.843   14.575   18.960   1.00   0.72   1SG   2291       ATOM   2291   CG   GLU   279   18.573   14.214   20.253   1.00   0.72   1SG   2292       ATOM   2292   CD   GLU   279   18.824   15.501   21.025   1.00   0.72   1SG   2293       ATOM   2293   OE1   GLU   279   18.164   16.523   20.698   1.00   0.72   1SG   2294       ATOM   2294   OE2   GLU   279   19.673   15.479   21.956   1.00   0.72   1SG   2295       ATOM   2295   C   GLU   279   16.469   12.574   18.990   1.00   0.72   1SG   2296       ATOM   2296   O   GLU   279   16.649   11.375   19.199   1.00   0.72   1SG   2297       ATOM   2297   N   THR   280   15.418   13.236   19.533   1.00   0.68   1SG   2298       ATOM   2298   CA   THR   280   14.576   12.471   20.405   1.00   0.68   1SG   2299       ATOM   2299   CB   THR   280   14.489   13.011   21.824   1.00   0.68   1SG   2300       ATOM   2300   OG1   THR   280   13.640   12.184   22.606   1.00   0.68   1SG   2301       ATOM   2301   CG2   THR   280   14.040   14.478   21.873   1.00   0.68   1SG   2302       ATOM   2302   C   THR   280   13.226   12.067   19.880   1.00   0.68   1SG   2303       ATOM   2303   O   THR   280   12.806   10.938   20.133   1.00   0.68   1SG   2304       ATOM   2304   N   PRO   281   12.504   12.874   19.152   1.00   0.71   1SG   2305       ATOM   2305   CA   PRO   281   11.158   12.460   18.875   1.00   0.71   1SG   2306       ATOM   2306   CD   PRO   281   12.581   14.320   19.248   1.00   0.71   1SG   2307       ATOM   2307   CB   PRO   281   10.409   13.698   18.366   1.00   0.71   1SG   2308       ATOM   2308   CG   PRO   281   11.479   14.804   18.298   1.00   0.71   1SG   2309       ATOM   2309   C   PRO   281   10.943   11.225   18.080   1.00   0.71   1SG   2310       ATOM   2310   O   PRO   281   10.025   10.478   18.408   1.00   0.71   1SG   2311       ATOM   2311   N   LEU   282   11.746   10.976   17.040   1.00   0.92   1SG   2312       ATOM   2312   CA   LEU   282   11.447   9.826   16.249   1.00   0.92   1SG   2313       ATOM   2313   CB   LEU   282   12.258   9.746   14.942   1.00   0.92   1SG   2314       ATOM   2314   CG   LEU   282   11.913   8.503   14.099   1.00   0.92   1SG   2315       ATOM   2315   CD2   LEU   282   12.885   8.336   12.925   1.00   0.92   1SG   2316       ATOM   2316   CD1   LEU   282   10.442   8.523   13.647   1.00   0.92   1SG   2317       ATOM   2317   C   LEU   282   11.723   8.600   17.045   1.00   0.92   1SG   2318       ATOM   2318   O   LEU   282   10.950   7.643   17.036   1.00   0.92   1SG   2319       ATOM   2319   N   PHE   283   12.832   8.611   17.796   1.00   1.03   1SG   2320       ATOM   2320   CA   PHE   283   13.222   7.397   18.419   1.00   1.03   1SG   2321       ATOM   2321   CB   PHE   283   14.735   7.294   18.641   1.00   1.03   1SG   2322       ATOM   2322   CG   PHE   283   15.285   7.158   17.267   1.00   1.03   1SG   2323       ATOM   2323   CD1   PHE   283   15.384   5.923   16.669   1.00   1.03   1SG   2324       ATOM   2324   CD2   PHE   283   15.682   8.267   16.564   1.00   1.03   1SG   2325       ATOM   2325   CE1   PHE   283   15.885   5.792   15.393   1.00   1.03   1SG   2326       ATOM   2326   CE2   PHE   283   16.185   8.145   15.289   1.00   1.03   1SG   2327       ATOM   2327   CZ   PHE   283   16.294   6.906   14.705   1.00   1.03   1SG   2328       ATOM   2328   C   PHE   283   12.559   7.285   19.737   1.00   1.03   1SG   2329       ATOM   2329   O   PHE   283   12.374   8.268   20.448   1.00   1.03   1SG   2330       ATOM   2330   N   SER   284   12.129   6.049   20.033   1.00   0.89   1SG   2331       ATOM   2331   CA   SER   284   11.572   5.549   21.256   1.00   0.89   1SG   2332       ATOM   2332   CB   SER   284   11.306   6.611   22.350   1.00   0.89   1SG   2333       ATOM   2333   OG   SER   284   12.525   7.178   22.823   1.00   0.89   1SG   2334       ATOM   2334   C   SER   284   10.320   4.779   20.911   1.00   0.89   1SG   2335       ATOM   2335   O   SER   284   9.572   5.170   20.013   1.00   0.89   1SG   2336       ATOM   2336   N   GLY   285   10.080   3.642   21.606   1.00   0.73   1SG   2337       ATOM   2337   CA   GLY   285   8.914   2.831   21.360   1.00   0.73   1SG   2338       ATOM   2338   C   GLY   285   9.068   1.551   22.135   1.00   0.73   1SG   2339       ATOM   2339   O   GLY   285   10.056   1.381   22.843   1.00   0.73   1SG   2340       ATOM   2340   N   SER   286   8.105   0.602   22.020   1.00   0.62   1SG   2341       ATOM   2341   CA   SER   286   8.235   −0.612   22.789   1.00   0.62   1SG   2342       ATOM   2342   CB   SER   286   7.126   −0.803   23.835   1.00   0.62   1SG   2343       ATOM   2343   OG   SER   286   7.322   −2.013   24.549   1.00   0.62   1SG   2344       ATOM   2344   C   SER   286   8.213   −1.802   21.876   1.00   0.62   1SG   2345       ATOM   2345   O   SER   286   7.388   −1.892   20.966   1.00   0.62   1SG   2346       ATOM   2346   N   ALA   287   9.166   −2.733   22.107   1.00   0.58   1SG   2347       ATOM   2347   CA   ALA   287   9.352   −3.926   21.328   1.00   0.58   1SG   2348       ATOM   2348   CB   ALA   287   10.633   −4.673   21.732   1.00   0.58   1SG   2349       ATOM   2349   C   ALA   287   8.220   −4.887   21.519   1.00   0.58   1SG   2350       ATOM   2350   O   ALA   287   7.623   −5.352   20.545   1.00   0.58   1SG   2351       ATOM   2351   N   HIS   288   7.886   −5.218   22.787   1.00   0.79   1SG   2352       ATOM   2352   CA   HIS   288   6.805   −6.128   23.038   1.00   0.79   1SG   2353       ATOM   2353   ND1   HIS   288   6.490   −8.065   26.290   1.00   0.79   1SG   2354       ATOM   2354   CG   HIS   288   6.928   −7.074   25.437   1.00   0.79   1SG   2355       ATOM   2355   CB   HIS   288   7.148   −7.303   23.975   1.00   0.79   1SG   2356       ATOM   2356   NE2   HIS   288   6.805   −6.253   27.537   1.00   0.79   1SG   2357       ATOM   2357   CD2   HIS   288   7.114   −5.974   26.215   1.00   0.79   1SG   2358       ATOM   2358   CE1   HIS   288   6.435   −7.521   27.529   1.00   0.79   1SG   2359       ATOM   2359   C   HIS   288   5.750   −5.258   23.610   1.00   0.79   1SG   2360       ATOM   2360   O   HIS   288   6.052   −4.211   24.175   1.00   0.79   1SG   2361       ATOM   2361   N   PHE   289   4.468   −5.638   23.521   1.00   0.90   1SG   2362       ATOM   2362   CA   PHE   289   3.642   −4.495   23.737   1.00   0.90   1SG   2363       ATOM   2363   CB   PHE   289   3.933   −3.485   22.614   1.00   0.90   1SG   2364       ATOM   2364   CG   PHE   289   2.893   −3.659   21.598   1.00   0.90   1SG   2365       ATOM   2365   CD1   PHE   289   2.983   −4.834   20.892   1.00   0.90   1SG   2366       ATOM   2366   CD2   PHE   289   1.938   −2.714   21.327   1.00   0.90   1SG   2367       ATOM   2367   CE1   PHE   289   2.100   −5.117   19.896   1.00   0.90   1SG   2368       ATOM   2368   CE2   PHE   289   1.046   −2.994   20.335   1.00   0.90   1SG   2369       ATOM   2369   CZ   PHE   289   1.142   −4.179   19.632   1.00   0.90   1SG   2370       ATOM   2370   C   PHE   289   2.197   −4.686   24.061   1.00   0.90   1SG   2371       ATOM   2371   O   PHE   289   1.688   −5.792   24.259   1.00   0.90   1SG   2372       ATOM   2372   N   VAL   290   1.532   −3.516   24.151   1.00   0.60   1SG   2373       ATOM   2373   CA   VAL   290   0.198   −3.205   24.590   1.00   0.60   1SG   2374       ATOM   2374   CB   VAL   290   −0.255   −1.849   24.108   1.00   0.60   1SG   2375       ATOM   2375   CG1   VAL   290   −1.712   −1.598   24.548   1.00   0.60   1SG   2376       ATOM   2376   CG2   VAL   290   0.736   −0.794   24.631   1.00   0.60   1SG   2377       ATOM   2377   C   VAL   290   −0.843   −4.166   24.134   1.00   0.60   1SG   2378       ATOM   2378   O   VAL   290   −1.202   −4.246   22.964   1.00   0.60   1SG   2379       ATOM   2379   N   VAL   291   −1.367   −4.957   25.082   1.00   0.47   1SG   2380       ATOM   2380   CA   VAL   291   −2.490   −5.776   24.768   1.00   0.47   1SG   2381       ATOM   2381   CB   VAL   291   −2.259   −7.208   25.128   1.00   0.47   1SG   2382       ATOM   2382   CG1   VAL   291   −3.505   −8.014   24.747   1.00   0.47   1SG   2383       ATOM   2383   CG2   VAL   291   −0.958   −7.663   24.428   1.00   0.47   1SG   2384       ATOM   2384   C   VAL   291   −3.582   −5.225   25.619   1.00   0.47   1SG   2385       ATOM   2385   O   VAL   291   −3.955   −5.798   26.644   1.00   0.47   1SG   2386       ATOM   2386   N   SER   292   −4.155   −4.081   25.189   1.00   0.81   1SG   2387       ATOM   2387   CA   SER   292   −5.092   −3.425   26.052   1.00   0.81   1SG   2388       ATOM   2388   CB   SER   292   −5.381   −1.952   25.684   1.00   0.81   1SG   2389       ATOM   2389   OG   SER   292   −6.149   −1.857   24.495   1.00   0.81   1SG   2390       ATOM   2390   C   SER   292   −6.388   −4.154   26.031   1.00   0.81   1SG   2391       ATOM   2391   O   SER   292   −7.412   −3.587   26.408   1.00   0.81   1SG   2392       ATOM   2392   N   ARG   293   −6.385   −5.422   25.574   1.00   1.17   1SG   2393       ATOM   2393   CA   ARG   293   −7.618   −6.135   25.517   1.00   1.17   1SG   2394       ATOM   2394   CB   ARG   293   −7.588   −7.418   24.654   1.00   1.17   1SG   2395       ATOM   2395   CG   ARG   293   −8.952   −8.115   24.556   1.00   1.17   1SG   2396       ATOM   2396   CD   ARG   293   −9.240   −9.035   25.744   1.00   1.17   1SG   2397       ATOM   2397   NE   ARG   293   −10.660   −9.484   25.694   1.00   1.17   1SG   2398       ATOM   2398   CZ   ARG   293   −11.189   −10.082   26.800   1.00   1.17   1SG   2399       ATOM   2399   NH1   ARG   293   −10.406   −10.256   27.905   1.00   1.17   1SG   2400       ATOM   2400   NH2   ARG   293   −12.488   −10.498   26.806   1.00   1.17   1SG   2401       ATOM   2401   C   ARG   293   −7.905   −6.525   26.921   1.00   1.17   1SG   2402       ATOM   2402   O   ARG   293   −7.560   −7.614   27.370   1.00   1.17   1SG   2403       ATOM   2403   N   GLU   294   −8.505   −5.591   27.673   1.00   1.17   1SG   2404       ATOM   2404   CA   GLU   294   −8.900   −5.803   29.029   1.00   1.17   1SG   2405       ATOM   2405   CB   GLU   294   −7.787   −6.340   29.951   1.00   1.17   1SG   2406       ATOM   2406   CG   GLU   294   −6.527   −5.482   30.057   1.00   1.17   1SG   2407       ATOM   2407   CD   GLU   294   −5.647   −6.140   31.113   1.00   1.17   1SG   2408       ATOM   2408   OE1   GLU   294   −5.887   −5.868   32.322   1.00   1.17   1SG   2409       ATOM   2409   OE2   GLU   294   −4.741   −6.926   30.732   1.00   1.17   1SG   2410       ATOM   2410   C   GLU   294   −9.387   −4.483   29.537   1.00   1.17   1SG   2411       ATOM   2411   O   GLU   294   −10.177   −3.816   28.860   1.00   1.17   1SG   2412       ATOM   2412   N   TYR   295   −8.949   −4.061   30.740   1.00   0.96   1SG   2413       ATOM   2413   CA   TYR   295   −9.425   −2.809   31.254   1.00   0.96   1SG   2414       ATOM   2414   CB   TYR   295   −10.389   −2.947   32.446   1.00   0.96   1SG   2415       ATOM   2415   CG   TYR   295   −11.613   −3.646   31.967   1.00   0.96   1SG   2416       ATOM   2416   CD1   TYR   295   −11.675   −5.020   31.963   1.00   0.96   1SG   2417       ATOM   2417   CD2   TYR   295   −12.696   −2.925   31.519   1.00   0.96   1SG   2418       ATOM   2418   CE1   TYR   295   −12.805   −5.669   31.522   1.00   0.96   1SG   2419       ATOM   2419   CE2   TYR   295   −13.827   −3.568   31.077   1.00   0.96   1SG   2420       ATOM   2420   CZ   TYR   295   −13.884   −4.941   31.080   1.00   0.96   1SG   2421       ATOM   2421   OH   TYR   295   −15.049   −5.596   30.626   1.00   0.96   1SG   2422       ATOM   2422   C   TYR   295   −8.261   −2.008   31.739   1.00   0.96   1SG   2423       ATOM   2423   O   TYR   295   −7.216   −2.555   32.088   1.00   0.96   1SG   2424       ATOM   2424   N   VAL   296   −8.426   −0.666   31.740   1.00   0.80   1SG   2425       ATOM   2425   CA   VAL   296   −7.410   0.240   32.192   1.00   0.80   1SG   2426       ATOM   2426   CB   VAL   296   −6.404   0.559   31.127   1.00   0.80   1SG   2427       ATOM   2427   CG1   VAL   296   −5.642   −0.730   30.770   1.00   0.80   1SG   2428       ATOM   2428   CG2   VAL   296   −7.151   1.183   29.939   1.00   0.80   1SG   2429       ATOM   2429   C   VAL   296   −8.088   1.528   32.539   1.00   0.80   1SG   2430       ATOM   2430   O   VAL   296   −7.538   2.611   32.346   1.00   0.80   1SG   2431       ATOM   2431   N   GLU   297   −9.326   1.432   33.051   1.00   0.78   1SG   2432       ATOM   2432   CA   GLU   297   −10.098   2.584   33.409   1.00   0.78   1SG   2433       ATOM   2433   CB   GLU   297   −11.587   2.261   33.661   1.00   0.78   1SG   2434       ATOM   2434   CG   GLU   297   −11.844   1.126   34.661   1.00   0.78   1SG   2435       ATOM   2435   CD   GLU   297   −11.683   1.646   36.082   1.00   0.78   1SG   2436       ATOM   2436   OE1   GLU   297   −11.944   2.855   36.311   1.00   0.78   1SG   2437       ATOM   2437   OE2   GLU   297   −11.296   0.829   36.963   1.00   0.78   1SG   2438       ATOM   2438   C   GLU   297   −9.557   3.279   34.621   1.00   0.78   1SG   2439       ATOM   2439   O   GLU   297   −9.562   4.503   34.675   1.00   0.78   1SG   2440       ATOM   2440   N   TYR   298   −9.048   2.545   35.623   1.00   0.63   1SG   2441       ATOM   2441   CA   TYR   298   −8.745   3.166   36.886   1.00   0.63   1SG   2442       ATOM   2442   CB   TYR   298   −8.328   2.135   37.954   1.00   0.63   1SG   2443       ATOM   2443   CG   TYR   298   −7.204   1.329   37.396   1.00   0.63   1SG   2444       ATOM   2444   CD1   TYR   298   −7.479   0.220   36.623   1.00   0.63   1SG   2445       ATOM   2445   CD2   TYR   298   −5.893   1.687   37.622   1.00   0.63   1SG   2446       ATOM   2446   CE1   TYR   298   −6.455   −0.532   36.093   1.00   0.63   1SG   2447       ATOM   2447   CE2   TYR   298   −4.872   0.934   37.093   1.00   0.63   1SG   2448       ATOM   2448   CZ   TYR   298   −5.148   −0.172   36.327   1.00   0.63   1SG   2449       ATOM   2449   OH   TYR   298   −4.091   −0.937   35.786   1.00   0.63   1SG   2450       ATOM   2450   C   TYR   298   −7.723   4.263   36.829   1.00   0.63   1SG   2451       ATOM   2451   O   TYR   298   −7.968   5.349   37.353   1.00   0.63   1SG   2452       ATOM   2452   N   VAL   299   −6.556   4.046   36.197   1.00   0.35   1SG   2453       ATOM   2453   CA   VAL   299   −5.562   5.083   36.243   1.00   0.35   1SG   2454       ATOM   2454   CB   VAL   299   −4.242   4.681   35.637   1.00   0.35   1SG   2455       ATOM   2455   CG1   VAL   299   −3.329   5.916   35.596   1.00   0.35   1SG   2456       ATOM   2456   CG2   VAL   299   −3.642   3.531   36.447   1.00   0.35   1SG   2457       ATOM   2457   C   VAL   299   −6.044   6.279   35.488   1.00   0.35   1SG   2458       ATOM   2458   O   VAL   299   −6.138   7.382   36.023   1.00   0.35   1SG   2459       ATOM   2459   N   LEU   300   −6.396   6.065   34.210   1.00   0.32   1SG   2460       ATOM   2460   CA   LEU   300   −6.761   7.093   33.279   1.00   0.32   1SG   2461       ATOM   2461   CB   LEU   300   −6.833   6.549   31.846   1.00   0.32   1SG   2462       ATOM   2462   CG   LEU   300   −5.470   5.983   31.379   1.00   0.32   1SG   2463       ATOM   2463   CD2   LEU   300   −4.361   7.022   31.585   1.00   0.32   1SG   2464       ATOM   2464   CD1   LEU   300   −5.519   5.444   29.932   1.00   0.32   1SG   2465       ATOM   2465   C   LEU   300   −8.062   7.753   33.623   1.00   0.32   1SG   2466       ATOM   2466   O   LEU   300   −8.253   8.920   33.287   1.00   0.32   1SG   2467       ATOM   2467   N   GLN   301   −8.996   7.011   34.257   1.00   0.46   1SG   2468       ATOM   2468   CA   GLN   301   −10.324   7.458   34.604   1.00   0.46   1SG   2469       ATOM   2469   CB   GLN   301   −11.001   6.593   35.686   1.00   0.46   1SG   2470       ATOM   2470   CG   GLN   301   −12.420   7.028   36.053   1.00   0.46   1SG   2471       ATOM   2471   CD   GLN   301   −12.922   6.099   37.153   1.00   0.46   1SG   2472       ATOM   2472   OE1   GLN   301   −12.162   5.336   37.750   1.00   0.46   1SG   2473       ATOM   2473   NE2   GLN   301   −14.249   6.170   37.439   1.00   0.46   1SG   2474       ATOM   2474   C   GLN   301   −10.251   8.848   35.135   1.00   0.46   1SG   2475       ATOM   2475   O   GLN   301   −9.638   9.115   36.168   1.00   0.46   1SG   2476       ATOM   2476   N   ASN   302   −10.912   9.762   34.407   1.00   0.58   1SG   2477       ATOM   2477   CA   ASN   302   −10.912   11.167   34.665   1.00   0.58   1SG   2478       ATOM   2478   CB   ASN   302   −11.863   11.879   33.682   1.00   0.58   1SG   2479       ATOM   2479   CG   ASN   302   −11.694   13.391   33.702   1.00   0.58   1SG   2480       ATOM   2480   OD1   ASN   302   −11.932   14.029   32.678   1.00   0.58   1SG   2481       ATOM   2481   ND2   ASN   302   −11.301   13.986   34.859   1.00   0.58   1SG   2482       ATOM   2482   C   ASN   302   −11.430   11.387   36.048   1.00   0.58   1SG   2483       ATOM   2483   O   ASN   302   −10.865   12.162   36.818   1.00   0.58   1SG   2484       ATOM   2484   N   GLN   303   −12.530   10.712   36.414   1.00   0.59   1SG   2485       ATOM   2485   CA   GLN   303   −13.059   10.967   37.718   1.00   0.59   1SG   2486       ATOM   2486   CB   GLN   303   −14.419   10.286   37.959   1.00   0.59   1SG   2487       ATOM   2487   CG   GLN   303   −14.962   10.488   39.374   1.00   0.59   1SG   2488       ATOM   2488   CD   GLN   303   −14.531   9.281   40.196   1.00   0.59   1SG   2489       ATOM   2489   OE1   GLN   303   −14.938   8.159   39.895   1.00   0.59   1SG   2490       ATOM   2490   NE2   GLN   303   −13.698   9.500   41.249   1.00   0.59   1SG   2491       ATOM   2491   C   GLN   303   −12.087   10.534   38.773   1.00   0.59   1SG   2492       ATOM   2492   O   GLN   303   −11.807   11.288   39.704   1.00   0.59   1SG   2493       ATOM   2493   N   ASN   304   −11.516   9.320   38.657   1.00   0.65   1SG   2494       ATOM   2494   CA   ASN   304   −10.640   8.867   39.700   1.00   0.65   1SG   2495       ATOM   2495   CB   ASN   304   −10.280   7.375   39.613   1.00   0.65   1SG   2496       ATOM   2496   CG   ASN   304   −9.711   6.975   40.969   1.00   0.65   1SG   2497       ATOM   2497   OD1   ASN   304   −8.713   7.530   41.429   1.00   0.65   1SG   2498       ATOM   2498   ND2   ASN   304   −10.367   5.983   41.629   1.00   0.65   1SG   2499       ATOM   2499   C   ASN   304   −9.376   9.669   39.702   1.00   0.65   1SG   2500       ATOM   2500   O   ASN   304   −8.839   9.996   40.760   1.00   0.65   1SG   2501       ATOM   2501   N   ILE   305   −8.873   10.033   38.507   1.00   0.94   1SG   2502       ATOM   2502   CA   ILE   305   −7.633   10.751   38.439   1.00   0.94   1SG   2503       ATOM   2503   CB   ILE   305   −7.196   11.048   37.027   1.00   0.94   1SG   2504       ATOM   2504   CG2   ILE   305   −8.157   12.079   36.421   1.00   0.94   1SG   2505       ATOM   2505   CG1   ILE   305   −5.725   11.498   36.983   1.00   0.94   1SG   2506       ATOM   2506   CD1   ILE   305   −5.459   12.864   37.612   1.00   0.94   1SG   2507       ATOM   2507   C   ILE   305   −7.807   12.024   39.195   1.00   0.94   1SG   2508       ATOM   2508   O   ILE   305   −6.891   12.450   39.903   1.00   0.94   1SG   2509       ATOM   2509   N   GLN   306   −9.003   12.646   39.076   1.00   1.21   1SG   2510       ATOM   2510   CA   GLN   306   −9.295   13.862   39.778   1.00   1.21   1SG   2511       ATOM   2511   CB   GLN   306   −10.758   14.330   39.698   1.00   1.21   1SG   2512       ATOM   2512   CG   GLN   306   −10.991   15.624   40.484   1.00   1.21   1SG   2513       ATOM   2513   CD   GLN   306   −12.371   16.172   40.160   1.00   1.21   1SG   2514       ATOM   2514   OE1   GLN   306   −12.896   17.036   40.863   1.00   1.21   1SG   2515       ATOM   2515   NE2   GLN   306   −12.981   15.657   39.059   1.00   1.21   1SG   2516       ATOM   2516   C   GLN   306   −8.948   13.672   41.207   1.00   1.21   1SG   2517       ATOM   2517   O   GLN   306   −9.366   12.717   41.859   1.00   1.21   1SG   2518       ATOM   2518   N   LYS   307   −8.142   14.629   41.692   1.00   1.29   1SG   2519       ATOM   2519   CA   LYS   307   −7.494   14.656   42.960   1.00   1.29   1SG   2520       ATOM   2520   CB   LYS   307   −7.345   13.263   43.590   1.00   1.29   1SG   2521       ATOM   2521   CG   LYS   307   −6.833   13.219   45.022   1.00   1.29   1SG   2522       ATOM   2522   CD   LYS   307   −7.224   11.915   45.721   1.00   1.29   1SG   2523       ATOM   2523   CE   LYS   307   −8.679   11.924   46.197   1.00   1.29   1SG   2524       ATOM   2524   NZ   LYS   307   −8.836   12.902   47.295   1.00   1.29   1SG   2525       ATOM   2525   C   LYS   307   −6.159   15.077   42.491   1.00   1.29   1SG   2526       ATOM   2526   O   LYS   307   −5.946   16.258   42.216   1.00   1.29   1SG   2527       ATOM   2527   N   PHE   308   −5.252   14.093   42.333   1.00   1.19   1SG   2528       ATOM   2528   CA   PHE   308   −4.009   14.343   41.675   1.00   1.19   1SG   2529       ATOM   2529   CB   PHE   308   −4.187   15.183   40.400   1.00   1.19   1SG   2530       ATOM   2530   CG   PHE   308   −2.884   15.123   39.693   1.00   1.19   1SG   2531       ATOM   2531   CD1   PHE   308   −1.867   16.011   39.968   1.00   1.19   1SG   2532       ATOM   2532   CD2   PHE   308   −2.694   14.152   38.744   1.00   1.19   1SG   2533       ATOM   2533   CE1   PHE   308   −0.673   15.914   39.293   1.00   1.19   1SG   2534       ATOM   2534   CE2   PHE   308   −1.500   14.054   38.072   1.00   1.19   1SG   2535       ATOM   2535   CZ   PHE   308   −0.487   14.944   38.338   1.00   1.19   1SG   2536       ATOM   2536   C   PHE   308   −3.078   15.076   42.578   1.00   1.19   1SG   2537       ATOM   2537   O   PHE   308   −2.049   14.544   42.990   1.00   1.19   1SG   2538       ATOM   2538   N   MET   309   −3.443   16.322   42.910   1.00   0.95   1SG   2539       ATOM   2539   CA   MET   309   −2.645   17.221   43.683   1.00   0.95   1SG   2540       ATOM   2540   CB   MET   309   −3.302   18.599   43.869   1.00   0.95   1SG   2541       ATOM   2541   CG   MET   309   −2.518   19.502   44.828   1.00   0.95   1SG   2542       ATOM   2542   SD   MET   309   −0.861   20.002   44.250   1.00   0.95   1SG   2543       ATOM   2543   CE   MET   309   −1.419   20.891   42.767   1.00   0.95   1SG   2544       ATOM   2544   C   MET   309   −2.337   16.690   45.050   1.00   0.95   1SG   2545       ATOM   2545   O   MET   309   −1.223   16.881   45.536   1.00   0.95   1SG   2546       ATOM   2546   N   GLU   310   −3.282   16.016   45.738   1.00   0.75   1SG   2547       ATOM   2547   CA   GLU   310   −2.917   15.614   47.071   1.00   0.75   1SG   2548       ATOM   2548   CB   GLU   310   −4.054   15.062   47.955   1.00   0.75   1SG   2549       ATOM   2549   CG   GLU   310   −5.229   14.413   47.237   1.00   0.75   1SG   2550       ATOM   2550   CD   GLU   310   −6.371   15.392   47.474   1.00   0.75   1SG   2551       ATOM   2551   OE1   GLU   310   −6.271   16.173   48.456   1.00   0.75   1SG   2552       ATOM   2552   OE2   GLU   310   −7.359   15.378   46.694   1.00   0.75   1SG   2553       ATOM   2553   C   GLU   310   −1.753   14.674   47.079   1.00   0.75   1SG   2554       ATOM   2554   O   GLU   310   −0.829   14.849   47.872   1.00   0.75   1SG   2555       ATOM   2555   N   TRP   311   −1.736   13.656   46.202   1.00   0.57   1SG   2556       ATOM   2556   CA   TRP   311   −0.581   12.807   46.218   1.00   0.57   1SG   2557       ATOM   2557   CB   TRP   311   −0.680   11.583   45.303   1.00   0.57   1SG   2558       ATOM   2558   CG   TRP   311   −1.429   10.436   45.911   1.00   0.57   1SG   2559       ATOM   2559   CD2   TRP   311   −1.384   9.110   45.374   1.00   0.57   1SG   2560       ATOM   2560   CD1   TRP   311   −2.188   10.376   47.043   1.00   0.57   1SG   2561       ATOM   2561   NE1   TRP   311   −2.620   9.087   47.245   1.00   0.57   1SG   2562       ATOM   2562   CE2   TRP   311   −2.139   8.300   46.216   1.00   0.57   1SG   2563       ATOM   2563   CE3   TRP   311   −0.769   8.615   44.259   1.00   0.57   1SG   2564       ATOM   2564   CZ2   TRP   311   −2.275   6.966   45.968   1.00   0.57   1SG   2565       ATOM   2565   CZ3   TRP   311   −0.917   7.271   44.003   1.00   0.57   1SG   2566       ATOM   2566   CH2   TRP   311   −1.657   6.466   44.842   1.00   0.57   1SG   2567       ATOM   2567   C   TRP   311   0.633   13.554   45.773   1.00   0.57   1SG   2568       ATOM   2568   O   TRP   311   1.666   13.525   46.443   1.00   0.57   1SG   2569       ATOM   2569   N   ALA   312   0.533   14.271   44.639   1.00   0.45   1SG   2570       ATOM   2570   CA   ALA   312   1.705   14.890   44.095   1.00   0.45   1SG   2571       ATOM   2571   CB   ALA   312   1.440   15.592   42.752   1.00   0.45   1SG   2572       ATOM   2572   C   ALA   312   2.261   15.906   45.040   1.00   0.45   1SG   2573       ATOM   2573   O   ALA   312   3.450   15.895   45.351   1.00   0.45   1SG   2574       ATOM   2574   N   LYS   313   1.408   16.806   45.550   1.00   0.52   1SG   2575       ATOM   2575   CA   LYS   313   1.921   17.840   46.403   1.00   0.52   1SG   2576       ATOM   2576   CB   LYS   313   0.909   18.954   46.728   1.00   0.52   1SG   2577       ATOM   2577   CG   LYS   313   −0.153   18.550   47.749   1.00   0.52   1SG   2578       ATOM   2578   CD   LYS   313   −0.912   19.745   48.332   1.00   0.52   1SG   2579       ATOM   2579   CE   LYS   313   −0.040   20.680   49.175   1.00   0.52   1SG   2580       ATOM   2580   NZ   LYS   313   −0.808   21.887   49.557   1.00   0.52   1SG   2581       ATOM   2581   C   LYS   313   2.392   17.265   47.707   1.00   0.52   1SG   2582       ATOM   2582   O   LYS   313   3.341   17.778   48.296   1.00   0.52   1SG   2583       ATOM   2583   N   ASP   314   1.735   16.200   48.210   1.00   0.59   1SG   2584       ATOM   2584   CA   ASP   314   2.089   15.658   49.499   1.00   0.59   1SG   2585       ATOM   2585   CB   ASP   314   1.176   14.516   49.981   1.00   0.59   1SG   2586       ATOM   2586   CG   ASP   314   1.609   14.123   51.395   1.00   0.59   1SG   2587       ATOM   2587   OD1   ASP   314   2.218   14.984   52.088   1.00   0.59   1SG   2588       ATOM   2588   OD2   ASP   314   1.330   12.964   51.805   1.00   0.59   1SG   2589       ATOM   2589   C   ASP   314   3.475   15.089   49.497   1.00   0.59   1SG   2590       ATOM   2590   O   ASP   314   4.236   15.316   50.436   1.00   0.59   1SG   2591       ATOM   2591   N   THR   315   3.849   14.336   48.445   1.00   0.69   1SG   2592       ATOM   2592   CA   THR   315   5.133   13.696   48.470   1.00   0.69   1SG   2593       ATOM   2593   CB   THR   315   5.424   12.844   47.270   1.00   0.69   1SG   2594       ATOM   2594   OG1   THR   315   6.688   12.212   47.421   1.00   0.69   1SG   2595       ATOM   2595   CG2   THR   315   5.403   13.724   46.010   1.00   0.69   1SG   2596       ATOM   2596   C   THR   315   6.203   14.731   48.581   1.00   0.69   1SG   2597       ATOM   2597   O   THR   315   6.061   15.849   48.090   1.00   0.69   1SG   2598       ATOM   2598   N   TYR   316   7.315   14.374   49.258   1.00   0.76   1SG   2599       ATOM   2599   CA   TYR   316   8.369   15.329   49.424   1.00   0.76   1SG   2600       ATOM   2600   CB   TYR   316   9.328   15.036   50.598   1.00   0.76   1SG   2601       ATOM   2601   CG   TYR   316   10.077   13.774   50.337   1.00   0.76   1SG   2602       ATOM   2602   CD1   TYR   316   9.471   12.553   50.515   1.00   0.76   1SG   2603       ATOM   2603   CD2   TYR   316   11.394   13.816   49.938   1.00   0.76   1SG   2604       ATOM   2604   CE1   TYR   316   10.164   11.390   50.278   1.00   0.76   1SG   2605       ATOM   2605   CE2   TYR   316   12.093   12.656   49.701   1.00   0.76   1SG   2606       ATOM   2606   CZ   TYR   316   11.475   11.440   49.869   1.00   0.76   1SG   2607       ATOM   2607   OH   TYR   316   12.188   10.246   49.626   1.00   0.76   1SG   2608       ATOM   2608   C   TYR   316   9.145   15.383   48.153   1.00   0.76   1SG   2609       ATOM   2609   O   TYR   316   9.020   14.513   47.292   1.00   0.76   1SG   2610       ATOM   2610   N   SER   317   9.959   16.441   47.997   1.00   0.72   1SG   2611       ATOM   2611   CA   SER   317   10.693   16.602   46.780   1.00   0.72   1SG   2612       ATOM   2612   CB   SER   317   10.723   18.055   46.281   1.00   0.72   1SG   2613       ATOM   2613   OG   SER   317   11.464   18.148   45.073   1.00   0.72   1SG   2614       ATOM   2614   C   SER   317   12.105   16.180   46.998   1.00   0.72   1SG   2615       ATOM   2615   O   SER   317   12.828   16.730   47.830   1.00   0.72   1SG   2616       ATOM   2616   N   PRO   318   12.485   15.173   46.268   1.00   0.71   1SG   2617       ATOM   2617   CA   PRO   318   13.851   14.742   46.338   1.00   0.71   1SG   2618       ATOM   2618   CD   PRO   318   11.577   14.045   46.130   1.00   0.71   1SG   2619       ATOM   2619   CB   PRO   318   13.863   13.274   45.928   1.00   0.71   1SG   2620       ATOM   2620   CG   PRO   318   12.451   12.792   46.287   1.00   0.71   1SG   2621       ATOM   2621   C   PRO   318   14.682   15.613   45.458   1.00   0.71   1SG   2622       ATOM   2622   O   PRO   318   14.125   16.328   44.627   1.00   0.71   1SG   2623       ATOM   2623   N   ASP   319   16.015   15.571   45.634   1.00   0.65   1SG   2624       ATOM   2624   CA   ASP   319   16.908   16.376   44.854   1.00   0.65   1SG   2625       ATOM   2625   CB   ASP   319   18.063   16.976   45.673   1.00   0.65   1SG   2626       ATOM   2626   CG   ASP   319   17.484   18.045   46.589   1.00   0.65   1SG   2627       ATOM   2627   OD1   ASP   319   16.274   18.363   46.437   1.00   0.65   1SG   2628       ATOM   2628   OD2   ASP   319   18.243   18.557   47.455   1.00   0.65   1SG   2629       ATOM   2629   C   ASP   319   17.517   15.514   43.794   1.00   0.65   1SG   2630       ATOM   2630   O   ASP   319   16.853   14.677   43.185   1.00   0.65   1SG   2631       ATOM   2631   N   GLU   320   18.826   15.729   43.561   1.00   0.67   1SG   2632       ATOM   2632   CA   GLU   320   19.616   15.047   42.577   1.00   0.67   1SG   2633       ATOM   2633   CB   GLU   320   21.081   15.518   42.553   1.00   0.67   1SG   2634       ATOM   2634   CG   GLU   320   21.938   14.801   41.506   1.00   0.67   1SG   2635       ATOM   2635   CD   GLU   320   21.559   15.321   40.127   1.00   0.67   1SG   2636       ATOM   2636   OE1   GLU   320   20.710   16.249   40.053   1.00   0.67   1SG   2637       ATOM   2637   OE2   GLU   320   22.117   14.793   39.128   1.00   0.67   1SG   2638       ATOM   2638   C   GLU   320   19.616   13.594   42.909   1.00   0.67   1SG   2639       ATOM   2639   O   GLU   320   19.856   12.752   42.044   1.00   0.67   1SG   2640       ATOM   2640   N   TYR   321   19.331   13.270   44.182   1.00   0.51   1SG   2641       ATOM   2641   CA   TYR   321   19.352   11.911   44.639   1.00   0.51   1SG   2642       ATOM   2642   CB   TYR   321   18.822   11.747   46.073   1.00   0.51   1SG   2643       ATOM   2643   CG   TYR   321   19.771   12.415   47.007   1.00   0.51   1SG   2644       ATOM   2644   CD1   TYR   321   19.686   13.768   47.249   1.00   0.51   1SG   2645       ATOM   2645   CD2   TYR   321   20.749   11.687   47.646   1.00   0.51   1SG   2646       ATOM   2646   CE1   TYR   321   20.563   14.383   48.112   1.00   0.51   1SG   2647       ATOM   2647   CE2   TYR   321   21.629   12.295   48.510   1.00   0.51   1SG   2648       ATOM   2648   CZ   TYR   321   21.536   13.646   48.744   1.00   0.51   1SG   2649       ATOM   2649   OH   TYR   321   22.436   14.275   49.630   1.00   0.51   1SG   2650       ATOM   2650   C   TYR   321   18.469   11.107   43.744   1.00   0.51   1SG   2651       ATOM   2651   O   TYR   321   18.733   9.931   43.505   1.00   0.51   1SG   2652       ATOM   2652   N   LEU   322   17.395   11.716   43.210   1.00   0.19   1SG   2653       ATOM   2653   CA   LEU   322   16.513   10.976   42.360   1.00   0.19   1SG   2654       ATOM   2654   CB   LEU   322   15.382   11.844   41.782   1.00   0.19   1SG   2655       ATOM   2655   CG   LEU   322   14.426   11.066   40.856   1.00   0.19   1SG   2656       ATOM   2656   CD2   LEU   322   13.483   12.024   40.098   1.00   0.19   1SG   2657       ATOM   2657   CD1   LEU   322   13.667   9.981   41.633   1.00   0.19   1SG   2658       ATOM   2658   C   LEU   322   17.316   10.457   41.213   1.00   0.19   1SG   2659       ATOM   2659   O   LEU   322   17.213   9.288   40.842   1.00   0.19   1SG   2660       ATOM   2660   N   TRP   323   18.178   11.316   40.620   1.00   0.12   1SG   2661       ATOM   2661   CA   TRP   323   18.988   10.900   39.515   1.00   0.12   1SG   2662       ATOM   2662   CB   TRP   323   19.845   12.035   38.929   1.00   0.12   1SG   2663       ATOM   2663   CG   TRP   323   20.709   11.601   37.768   1.00   0.12   1SG   2664       ATOM   2664   CD2   TRP   323   20.214   11.391   36.436   1.00   0.12   1SG   2665       ATOM   2665   CD1   TRP   323   22.038   11.308   37.737   1.00   0.12   1SG   2666       ATOM   2666   NE1   TRP   323   22.408   10.930   36.467   1.00   0.12   1SG   2667       ATOM   2667   CE2   TRP   323   21.295   10.975   35.658   1.00   0.12   1SG   2668       ATOM   2668   CE3   TRP   323   18.963   11.526   35.911   1.00   0.12   1SG   2669       ATOM   2669   CZ2   TRP   323   21.137   10.689   34.331   1.00   0.12   1SG   2670       ATOM   2670   CZ3   TRP   323   18.811   11.243   34.572   1.00   0.12   1SG   2671       ATOM   2671   CH2   TRP   323   19.875   10.832   33.798   1.00   0.12   1SG   2672       ATOM   2672   C   TRP   323   19.916   9.829   39.990   1.00   0.12   1SG   2673       ATOM   2673   O   TRP   323   20.175   8.856   39.281   1.00   0.12   1SG   2674       ATOM   2674   N   ALA   324   20.428   9.984   41.224   1.00   0.18   1SG   2675       ATOM   2675   CA   ALA   324   21.350   9.043   41.783   1.00   0.18   1SG   2676       ATOM   2676   CB   ALA   324   21.832   9.440   43.188   1.00   0.18   1SG   2677       ATOM   2677   C   ALA   324   20.654   7.728   41.895   1.00   0.18   1SG   2678       ATOM   2678   O   ALA   324   21.283   6.680   41.753   1.00   0.18   1SG   2679       ATOM   2679   N   THR   325   19.331   7.764   42.155   1.00   0.41   1SG   2680       ATOM   2680   CA   THR   325   18.536   6.582   42.318   1.00   0.41   1SG   2681       ATOM   2681   CB   THR   325   18.854   5.498   41.319   1.00   0.41   1SG   2682       ATOM   2682   OG1   THR   325   18.735   6.018   40.003   1.00   0.41   1SG   2683       ATOM   2683   CG2   THR   325   17.857   4.336   41.482   1.00   0.41   1SG   2684       ATOM   2684   C   THR   325   18.784   6.098   43.712   1.00   0.41   1SG   2685       ATOM   2685   O   THR   325   18.647   4.918   44.031   1.00   0.41   1SG   2686       ATOM   2686   N   ILE   326   19.162   7.032   44.602   1.00   0.67   1SG   2687       ATOM   2687   CA   ILE   326   19.350   6.648   45.967   1.00   0.67   1SG   2688       ATOM   2688   CB   ILE   326   20.083   7.668   46.790   1.00   0.67   1SG   2689       ATOM   2689   CG2   ILE   326   19.197   8.921   46.886   1.00   0.67   1SG   2690       ATOM   2690   CG1   ILE   326   20.475   7.076   48.154   1.00   0.67   1SG   2691       ATOM   2691   CD1   ILE   326   21.514   5.959   48.058   1.00   0.67   1SG   2692       ATOM   2692   C   ILE   326   17.980   6.506   46.534   1.00   0.67   1SG   2693       ATOM   2693   O   ILE   326   17.036   7.099   46.015   1.00   0.67   1SG   2694       ATOM   2694   N   GLN   327   17.845   5.723   47.622   1.00   0.76   1SG   2695       ATOM   2695   CA   GLN   327   16.559   5.488   48.216   1.00   0.76   1SG   2696       ATOM   2696   CB   GLN   327   15.969   6.735   48.893   1.00   0.76   1SG   2697       ATOM   2697   CG   GLN   327   16.796   7.228   50.081   1.00   0.76   1SG   2698       ATOM   2698   CD   GLN   327   16.109   8.456   50.660   1.00   0.76   1SG   2699       ATOM   2699   OE1   GLN   327   15.086   8.909   50.150   1.00   0.76   1SG   2700       ATOM   2700   NE2   GLN   327   16.690   9.017   51.754   1.00   0.76   1SG   2701       ATOM   2701   C   GLN   327   15.630   5.035   47.139   1.00   0.76   1SG   2702       ATOM   2702   O   GLN   327   14.907   5.829   46.544   1.00   0.76   1SG   2703       ATOM   2703   N   ARG   328   15.624   3.720   46.854   1.00   0.91   1SG   2704       ATOM   2704   CA   ARG   328   14.804   3.198   45.798   1.00   0.91   1SG   2705       ATOM   2705   CB   ARG   328   14.859   1.666   45.685   1.00   0.91   1SG   2706       ATOM   2706   CG   ARG   328   16.236   1.136   45.283   1.00   0.91   1SG   2707       ATOM   2707   CD   ARG   328   16.514   1.223   43.781   1.00   0.91   1SG   2708       ATOM   2708   NE   ARG   328   15.543   0.328   43.090   1.00   0.91   1SG   2709       ATOM   2709   CZ   ARG   328   15.844   −0.989   42.898   1.00   0.91   1SG   2710       ATOM   2710   NH1   ARG   328   17.034   −1.488   43.345   1.00   0.91   1SG   2711       ATOM   2711   NH2   ARG   328   14.957   −1.808   42.261   1.00   0.91   1SG   2712       ATOM   2712   C   ARG   328   13.379   3.586   46.025   1.00   0.91   1SG   2713       ATOM   2713   O   ARG   328   13.025   4.197   47.032   1.00   0.91   1SG   2714       ATOM   2714   N   ILE   329   12.510   3.224   45.063   1.00   1.04   1SG   2715       ATOM   2715   CA   ILE   329   11.128   3.577   45.162   1.00   1.04   1SG   2716       ATOM   2716   CB   ILE   329   10.311   3.298   43.912   1.00   1.04   1SG   2717       ATOM   2717   CG2   ILE   329   10.512   1.864   43.406   1.00   1.04   1SG   2718       ATOM   2718   CG1   ILE   329   8.847   3.717   44.128   1.00   1.04   1SG   2719       ATOM   2719   CD1   ILE   329   8.022   3.718   42.843   1.00   1.04   1SG   2720       ATOM   2720   C   ILE   329   10.518   2.962   46.383   1.00   1.04   1SG   2721       ATOM   2721   O   ILE   329   9.591   3.553   46.935   1.00   1.04   1SG   2722       ATOM   2722   N   PRO   330   10.951   1.828   46.872   1.00   1.01   1SG   2723       ATOM   2723   CA   PRO   330   10.332   1.362   48.077   1.00   1.01   1SG   2724       ATOM   2724   CD   PRO   330   11.400   0.723   46.041   1.00   1.01   1SG   2725       ATOM   2725   CB   PRO   330   10.644   −0.129   48.174   1.00   1.01   1SG   2726       ATOM   2726   CG   PRO   330   10.869   −0.550   46.714   1.00   1.01   1SG   2727       ATOM   2727   C   PRO   330   10.883   2.147   49.218   1.00   1.01   1SG   2728       ATOM   2728   O   PRO   330   10.267   2.166   50.282   1.00   1.01   1SG   2729       ATOM   2729   N   GLU   331   12.048   2.792   49.019   1.00   0.93   1SG   2730       ATOM   2730   CA   GLU   331   12.670   3.511   50.089   1.00   0.93   1SG   2731       ATOM   2731   CB   GLU   331   14.031   4.108   49.694   1.00   0.93   1SG   2732       ATOM   2732   CG   GLU   331   14.821   4.658   50.882   1.00   0.93   1SG   2733       ATOM   2733   CD   GLU   331   15.367   3.473   51.666   1.00   0.93   1SG   2734       ATOM   2734   OE1   GLU   331   15.075   2.314   51.266   1.00   0.93   1SG   2735       ATOM   2735   OE2   GLU   331   16.084   3.710   52.675   1.00   0.93   1SG   2736       ATOM   2736   C   GLU   331   11.783   4.639   50.499   1.00   0.93   1SG   2737       ATOM   2737   O   GLU   331   11.488   4.795   51.683   1.00   0.93   1SG   2738       ATOM   2738   N   VAL   332   11.302   5.426   49.515   1.00   0.75   1SG   2739       ATOM   2739   CA   VAL   332   10.486   6.575   49.792   1.00   0.75   1SG   2740       ATOM   2740   CB   VAL   332   10.813   7.367   51.050   1.00   0.75   1SG   2741       ATOM   2741   CG1   VAL   332   12.298   7.748   51.152   1.00   0.75   1SG   2742       ATOM   2742   CG2   VAL   332   9.858   8.571   51.096   1.00   0.75   1SG   2743       ATOM   2743   C   VAL   332   10.417   7.451   48.578   1.00   0.75   1SG   2744       ATOM   2744   O   VAL   332   9.337   7.558   47.998   1.00   0.75   1SG   2745       ATOM   2745   N   PRO   333   11.476   8.100   48.149   1.00   0.49   1SG   2746       ATOM   2746   CA   PRO   333   11.382   9.007   47.039   1.00   0.49   1SG   2747       ATOM   2747   CD   PRO   333   12.814   7.525   48.205   1.00   0.49   1SG   2748       ATOM   2748   CB   PRO   333   12.799   9.509   46.813   1.00   0.49   1SG   2749       ATOM   2749   CG   PRO   333   13.637   8.270   47.140   1.00   0.49   1SG   2750       ATOM   2750   C   PRO   333   10.879   8.320   45.802   1.00   0.49   1SG   2751       ATOM   2751   O   PRO   333   10.735   9.012   44.798   1.00   0.49   1SG   2752       ATOM   2752   N   GLY   334   10.632   6.992   45.816   1.00   0.29   1SG   2753       ATOM   2753   CA   GLY   334   10.107   6.329   44.658   1.00   0.29   1SG   2754       ATOM   2754   C   GLY   334   8.868   7.079   44.303   1.00   0.29   1SG   2755       ATOM   2755   O   GLY   334   8.564   7.287   43.130   1.00   0.29   1SG   2756       ATOM   2756   N   SER   335   8.100   7.487   45.326   1.00   0.39   1SG   2757       ATOM   2757   CA   SER   335   7.015   8.377   45.056   1.00   0.39   1SG   2758       ATOM   2758   CB   SER   335   5.779   8.145   45.941   1.00   0.39   1SG   2759       ATOM   2759   OG   SER   335   5.207   6.875   45.663   1.00   0.39   1SG   2760       ATOM   2760   C   SER   335   7.575   9.707   45.429   1.00   0.39   1SG   2761       ATOM   2761   O   SER   335   7.745   10.001   46.610   1.00   0.39   1SG   2762       ATOM   2762   N   LEU   336   7.909   10.545   44.430   1.00   0.55   1SG   2763       ATOM   2763   CA   LEU   336   8.534   11.780   44.791   1.00   0.55   1SG   2764       ATOM   2764   CB   LEU   336   10.067   11.671   44.799   1.00   0.55   1SG   2765       ATOM   2765   CG   LEU   336   10.717   11.523   43.404   1.00   0.55   1SG   2766       ATOM   2766   CD2   LEU   336   10.871   12.865   42.675   1.00   0.55   1SG   2767       ATOM   2767   CD1   LEU   336   10.031   10.430   42.569   1.00   0.55   1SG   2768       ATOM   2768   C   LEU   336   8.156   12.816   43.792   1.00   0.55   1SG   2769       ATOM   2769   O   LEU   336   7.511   12.525   42.787   1.00   0.55   1SG   2770       ATOM   2770   N   SER   337   8.538   14.076   44.068   1.00   0.45   1SG   2771       ATOM   2771   CA   SER   337   8.266   15.125   43.136   1.00   0.45   1SG   2772       ATOM   2772   CB   SER   337   7.122   16.058   43.572   1.00   0.45   1SG   2773       ATOM   2773   OG   SER   337   5.893   15.346   43.614   1.00   0.45   1SG   2774       ATOM   2774   C   SER   337   9.504   15.955   43.029   1.00   0.45   1SG   2775       ATOM   2775   O   SER   337   10.222   16.151   44.008   1.00   0.45   1SG   2776       ATOM   2776   N   LEU   338   9.803   16.445   41.812   1.00   0.36   1SG   2777       ATOM   2777   CA   LEU   338   10.927   17.320   41.661   1.00   0.36   1SG   2778       ATOM   2778   CB   LEU   338   11.813   17.019   40.439   1.00   0.36   1SG   2779       ATOM   2779   CG   LEU   338   12.442   15.615   40.449   1.00   0.36   1SG   2780       ATOM   2780   CD2   LEU   338   13.558   15.495   39.399   1.00   0.36   1SG   2781       ATOM   2781   CD1   LEU   338   11.365   14.530   40.297   1.00   0.36   1SG   2782       ATOM   2782   C   LEU   338   10.325   18.661   41.416   1.00   0.36   1SG   2783       ATOM   2783   O   LEU   338   9.503   18.819   40.516   1.00   0.36   1SG   2784       ATOM   2784   N   SER   339   10.702   19.669   42.219   1.00   0.37   1SG   2785       ATOM   2785   CA   SER   339   10.093   20.946   42.009   1.00   0.37   1SG   2786       ATOM   2786   CB   SER   339   9.577   21.606   43.300   1.00   0.37   1SG   2787       ATOM   2787   OG   SER   339   10.660   21.889   44.174   1.00   0.37   1SG   2788       ATOM   2788   C   SER   339   11.111   21.854   41.412   1.00   0.37   1SG   2789       ATOM   2789   O   SER   339   12.244   21.939   41.885   1.00   0.37   1SG   2790       ATOM   2790   N   TYR   340   10.729   22.548   40.325   1.00   0.57   1SG   2791       ATOM   2791   CA   TYR   340   11.642   23.474   39.735   1.00   0.57   1SG   2792       ATOM   2792   CB   TYR   340   11.890   23.256   38.229   1.00   0.57   1SG   2793       ATOM   2793   CG   TYR   340   10.611   23.364   37.472   1.00   0.57   1SG   2794       ATOM   2794   CD1   TYR   340   9.832   22.249   37.264   1.00   0.57   1SG   2795       ATOM   2795   CD2   TYR   340   10.192   24.571   36.964   1.00   0.57   1SG   2796       ATOM   2796   CE1   TYR   340   8.652   22.330   36.566   1.00   0.57   1SG   2797       ATOM   2797   CE2   TYR   340   9.011   24.657   36.264   1.00   0.57   1SG   2798       ATOM   2798   CZ   TYR   340   8.241   23.538   36.061   1.00   0.57   1SG   2799       ATOM   2799   OH   TYR   340   7.031   23.631   35.342   1.00   0.57   1SG   2800       ATOM   2800   C   TYR   340   11.090   24.837   39.978   1.00   0.57   1SG   2801       ATOM   2801   O   TYR   340   9.876   25.034   40.024   1.00   0.57   1SG   2802       ATOM   2802   N   LYS   341   11.992   25.815   40.173   1.00   0.85   1SG   2803       ATOM   2803   CA   LYS   341   11.581   27.145   40.501   1.00   0.85   1SG   2804       ATOM   2804   CB   LYS   341   12.758   28.042   40.931   1.00   0.85   1SG   2805       ATOM   2805   CG   LYS   341   12.346   29.340   41.629   1.00   0.85   1SG   2806       ATOM   2806   CD   LYS   341   13.503   30.055   42.330   1.00   0.85   1SG   2807       ATOM   2807   CE   LYS   341   13.088   31.352   43.023   1.00   0.85   1SG   2808       ATOM   2808   NZ   LYS   341   12.661   32.349   42.017   1.00   0.85   1SG   2809       ATOM   2809   C   LYS   341   10.926   27.749   39.303   1.00   0.85   1SG   2810       ATOM   2810   O   LYS   341   10.620   27.065   38.328   1.00   0.85   1SG   2811       ATOM   2811   N   TYR   342   10.676   29.068   39.372   1.00   0.89   1SG   2812       ATOM   2812   CA   TYR   342   10.049   29.795   38.312   1.00   0.89   1SG   2813       ATOM   2813   CB   TYR   342   9.748   31.254   38.704   1.00   0.89   1SG   2814       ATOM   2814   CG   TYR   342   9.068   31.924   37.558   1.00   0.89   1SG   2815       ATOM   2815   CD1   TYR   342   9.790   32.510   36.544   1.00   0.89   1SG   2816       ATOM   2816   CD2   TYR   342   7.694   31.963   37.506   1.00   0.89   1SG   2817       ATOM   2817   CE1   TYR   342   9.149   33.124   35.494   1.00   0.89   1SG   2818       ATOM   2818   CE2   TYR   342   7.047   32.576   36.459   1.00   0.89   1SG   2819       ATOM   2819   CZ   TYR   342   7.775   33.157   35.450   1.00   0.89   1SG   2820       ATOM   2820   OH   TYR   342   7.114   33.787   34.374   1.00   0.89   1SG   2821       ATOM   2821   C   TYR   342   11.022   29.808   37.183   1.00   0.89   1SG   2822       ATOM   2822   O   TYR   342   10.651   29.959   36.020   1.00   0.89   1SG   2823       ATOM   2823   N   ASP   343   12.315   29.642   37.509   1.00   0.56   1SG   2824       ATOM   2824   CA   ASP   343   13.318   29.679   36.491   1.00   0.56   1SG   2825       ATOM   2825   CB   ASP   343   14.748   29.475   37.027   1.00   0.56   1SG   2826       ATOM   2826   CG   ASP   343   15.737   29.743   35.898   1.00   0.56   1SG   2827       ATOM   2827   OD1   ASP   343   15.281   30.056   34.766   1.00   0.56   1SG   2828       ATOM   2828   OD2   ASP   343   16.966   29.646   36.159   1.00   0.56   1SG   2829       ATOM   2829   C   ASP   343   13.038   28.593   35.509   1.00   0.56   1SG   2830       ATOM   2830   O   ASP   343   12.879   27.428   35.869   1.00   0.56   1SG   2831       ATOM   2831   N   THE   344   12.951   28.980   34.223   1.00   0.27   1SG   2832       ATOM   2832   CA   THR   344   12.747   28.052   33.156   1.00   0.27   1SG   2833       ATOM   2833   CB   THR   344   12.606   28.723   31.823   1.00   0.27   1SG   2834       ATOM   2834   OG1   THR   344   13.792   29.438   31.507   1.00   0.27   1SG   2835       ATOM   2835   CG2   THR   344   11.414   29.690   31.887   1.00   0.27   1SG   2836       ATOM   2836   C   THR   344   13.972   27.204   33.110   1.00   0.27   1SG   2837       ATOM   2837   O   THR   344   13.914   26.011   32.823   1.00   0.27   1SG   2838       ATOM   2838   N   SER   345   15.130   27.814   33.411   1.00   0.35   1SG   2839       ATOM   2839   CA   SER   345   16.372   27.106   33.374   1.00   0.35   1SG   2840       ATOM   2840   CB   SER   345   17.573   27.976   33.781   1.00   0.35   1SG   2841       ATOM   2841   OG   SER   345   18.771   27.217   33.717   1.00   0.35   1SG   2842       ATOM   2842   C   SER   345   16.289   25.975   34.347   1.00   0.35   1SG   2843       ATOM   2843   O   SER   345   16.767   24.876   34.074   1.00   0.35   1SG   2844       ATOM   2844   N   ASP   346   15.669   26.212   35.516   1.00   0.59   1SG   2845       ATOM   2845   CA   ASP   346   15.600   25.173   36.501   1.00   0.59   1SG   2846       ATOM   2846   CB   ASP   346   14.870   25.623   37.781   1.00   0.59   1SG   2847       ATOM   2847   CG   ASP   346   15.049   24.546   38.842   1.00   0.59   1SG   2848       ATOM   2848   OD1   ASP   346   15.593   23.461   38.504   1.00   0.59   1SG   2849       ATOM   2849   OD2   ASP   346   14.649   24.800   40.010   1.00   0.59   1SG   2850       ATOM   2850   C   ASP   346   14.842   24.021   35.924   1.00   0.59   1SG   2851       ATOM   2851   O   ASP   346   15.273   22.873   36.027   1.00   0.59   1SG   2852       ATOM   2852   N   MET   347   13.694   24.298   35.278   1.00   0.75   1SG   2853       ATOM   2853   CA   MET   347   12.903   23.230   34.740   1.00   0.75   1SG   2854       ATOM   2854   CB   MET   347   11.508   23.684   34.256   1.00   0.75   1SG   2855       ATOM   2855   CG   MET   347   11.473   24.837   33.249   1.00   0.75   1SG   2856       ATOM   2856   SD   MET   347   11.916   24.403   31.542   1.00   0.75   1SG   2857       ATOM   2857   CE   MET   347   11.699   26.079   30.874   1.00   0.75   1SG   2858       ATOM   2858   C   MET   347   13.654   22.550   33.639   1.00   0.75   1SG   2859       ATOM   2859   O   MET   347   13.642   21.324   33.541   1.00   0.75   1SG   2860       ATOM   2860   N   GLN   348   14.351   23.321   32.786   1.00   0.59   1SG   2861       ATOM   2861   CA   GLN   348   15.057   22.719   31.695   1.00   0.59   1SG   2862       ATOM   2862   CB   GLN   348   15.675   23.748   30.727   1.00   0.59   1SG   2863       ATOM   2863   CG   GLN   348   16.755   24.643   31.340   1.00   0.59   1SG   2864       ATOM   2864   CD   GLN   348   18.083   23.897   31.308   1.00   0.59   1SG   2865       ATOM   2865   OE1   GLN   348   18.204   22.835   30.699   1.00   0.59   1SG   2866       ATOM   2866   NE2   GLN   348   19.114   24.471   31.984   1.00   0.59   1SG   2867       ATOM   2867   C   GLN   348   16.155   21.864   32.246   1.00   0.59   1SG   2868       ATOM   2868   O   GLN   348   16.407   20.769   31.745   1.00   0.59   1SG   2869       ATOM   2869   N   ALA   349   16.832   22.340   33.307   1.00   0.23   1SG   2870       ATOM   2870   CA   ALA   349   17.942   21.616   33.857   1.00   0.23   1SG   2871       ATOM   2871   CB   ALA   349   18.617   22.357   35.023   1.00   0.23   1SG   2872       ATOM   2872   C   ALA   349   17.465   20.299   34.381   1.00   0.23   1SG   2873       ATOM   2873   O   ALA   349   18.071   19.263   34.116   1.00   0.23   1SG   2874       ATOM   2874   N   ILE   350   16.349   20.308   35.131   1.00   0.09   1SG   2875       ATOM   2875   CA   ILE   350   15.827   19.105   35.712   1.00   0.09   1SG   2876       ATOM   2876   CB   ILE   350   14.635   19.354   36.588   1.00   0.09   1SG   2877       ATOM   2877   CG2   ILE   350   14.070   17.991   37.021   1.00   0.09   1SG   2878       ATOM   2878   CG1   ILE   350   15.021   20.266   37.766   1.00   0.09   1SG   2879       ATOM   2879   CD1   ILE   350   13.818   20.799   38.543   1.00   0.09   1SG   2880       ATOM   2880   C   ILE   350   15.394   18.203   34.604   1.00   0.09   1SG   2881       ATOM   2881   O   ILE   350   15.543   16.985   34.682   1.00   0.09   1SG   2882       ATOM   2882   N   ALA   351   14.864   18.802   33.525   1.00   0.19   1SG   2883       ATOM   2883   CA   ALA   351   14.339   18.080   32.404   1.00   0.19   1SG   2884       ATOM   2884   CB   ALA   351   13.782   19.004   31.309   1.00   0.19   1SG   2885       ATOM   2885   C   ALA   351   15.428   17.264   31.789   1.00   0.19   1SG   2886       ATOM   2886   O   ALA   351   15.177   16.175   31.276   1.00   0.19   1SG   2887       ATOM   2887   N   ARG   352   16.676   17.761   31.846   1.00   0.39   1SG   2888       ATOM   2888   CA   ARG   352   17.772   17.086   31.213   1.00   0.39   1SG   2889       ATOM   2889   CB   ARG   352   19.139   17.726   31.516   1.00   0.39   1SG   2890       ATOM   2890   CG   ARG   352   19.349   19.092   30.863   1.00   0.39   1SG   2891       ATOM   2891   CD   ARG   352   20.755   19.660   31.061   1.00   0.39   1SG   2892       ATOM   2892   NE   ARG   352   20.806   20.963   30.342   1.00   0.39   1SG   2893       ATOM   2893   CZ   ARG   352   21.147   20.999   29.021   1.00   0.39   1SG   2894       ATOM   2894   NH1   ARG   352   21.457   19.843   28.365   1.00   0.39   1SG   2895       ATOM   2895   NH2   ARG   352   21.178   22.192   28.357   1.00   0.39   1SG   2896       ATOM   2896   C   ARG   352   17.836   15.685   31.727   1.00   0.39   1SG   2897       ATOM   2897   O   ARG   352   18.177   14.766   30.985   1.00   0.39   1SG   2898       ATOM   2898   N   PHE   353   17.487   15.478   33.008   1.00   0.55   1SG   2899       ATOM   2899   CA   PHE   353   17.610   14.173   33.580   1.00   0.55   1SG   2900       ATOM   2900   CB   PHE   353   17.136   14.130   35.039   1.00   0.55   1SG   2901       ATOM   2901   CG   PHE   353   18.096   14.971   35.812   1.00   0.55   1SG   2902       ATOM   2902   CD1   PHE   353   19.275   14.437   36.282   1.00   0.55   1SG   2903       ATOM   2903   CD2   PHE   353   17.822   16.296   36.060   1.00   0.55   1SG   2904       ATOM   2904   CE1   PHE   353   20.163   15.211   36.994   1.00   0.55   1SG   2905       ATOM   2905   CE2   PHE   353   18.705   17.075   36.771   1.00   0.55   1SG   2906       ATOM   2906   CZ   PHE   353   19.878   16.532   37.240   1.00   0.55   1SG   2907       ATOM   2907   C   PHE   353   16.806   13.203   32.776   1.00   0.55   1SG   2908       ATOM   2908   O   PHE   353   17.284   12.116   32.455   1.00   0.55   1SG   2909       ATOM   2909   N   VAL   354   15.558   13.549   32.414   1.00   0.57   1SG   2910       ATOM   2910   CA   VAL   354   14.847   12.584   31.631   1.00   0.57   1SG   2911       ATOM   2911   CB   VAL   354   14.420   11.431   32.491   1.00   0.57   1SG   2912       ATOM   2912   CG1   VAL   354   13.624   11.983   33.683   1.00   0.57   1SG   2913       ATOM   2913   CG2   VAL   354   13.639   10.424   31.641   1.00   0.57   1SG   2914       ATOM   2914   C   VAL   354   13.637   13.233   31.034   1.00   0.57   1SG   2915       ATOM   2915   O   VAL   354   12.501   12.888   31.356   1.00   0.57   1SG   2916       ATOM   2916   N   LYS   355   13.823   14.181   30.100   1.00   0.46   1SG   2917       ATOM   2917   CA   LYS   355   12.608   14.758   29.615   1.00   0.46   1SG   2918       ATOM   2918   CB   LYS   355   12.018   15.844   30.534   1.00   0.46   1SG   2919       ATOM   2919   CG   LYS   355   11.554   15.392   31.919   1.00   0.46   1SG   2920       ATOM   2920   CD   LYS   355   11.335   16.572   32.865   1.00   0.46   1SG   2921       ATOM   2921   CE   LYS   355   10.388   17.624   32.291   1.00   0.46   1SG   2922       ATOM   2922   NZ   LYS   355   10.537   18.891   33.033   1.00   0.46   1SG   2923       ATOM   2923   C   LYS   355   12.862   15.485   28.342   1.00   0.46   1SG   2924       ATOM   2924   O   LYS   355   13.986   15.875   28.030   1.00   0.46   1SG   2925       ATOM   2925   N   TRP   356   11.776   15.682   27.574   1.00   0.36   1SG   2926       ATOM   2926   CA   TRP   356   11.818   16.496   26.401   1.00   0.36   1SG   2927       ATOM   2927   CB   TRP   356   10.494   16.465   25.622   1.00   0.36   1SG   2928       ATOM   2928   CG   TRP   356   10.120   15.104   25.080   1.00   0.36   1SG   2929       ATOM   2929   CD2   TRP   356   9.890   14.805   23.694   1.00   0.36   1SG   2930       ATOM   2930   CD1   TRP   356   9.876   13.953   25.769   1.00   0.36   1SG   2931       ATOM   2931   NE1   TRP   356   9.521   12.950   24.900   1.00   0.36   1SG   2932       ATOM   2932   CE2   TRP   356   9.522   13.462   23.620   1.00   0.36   1SG   2933       ATOM   2933   CE3   TRP   356   9.972   15.586   22.577   1.00   0.36   1SG   2934       ATOM   2934   CZ2   TRP   356   9.228   12.877   22.422   1.00   0.36   1SG   2935       ATOM   2935   CZ3   TRP   356   9.682   14.990   21.369   1.00   0.36   1SG   2936       ATOM   2936   CH2   TRP   356   9.318   13.662   21.294   1.00   0.36   1SG   2937       ATOM   2937   C   TRP   356   11.959   17.877   26.960   1.00   0.36   1SG   2938       ATOM   2938   O   TRP   356   11.166   18.285   27.806   1.00   0.36   1SG   2939       ATOM   2939   N   GLN   357   12.998   18.612   26.527   1.00   0.44   1SG   2940       ATOM   2940   CA   GLN   357   13.310   19.912   27.055   1.00   0.44   1SG   2941       ATOM   2941   CB   GLN   357   14.676   20.426   26.570   1.00   0.44   1SG   2942       ATOM   2942   CG   GLN   357   15.861   19.664   27.157   1.00   0.44   1SG   2943       ATOM   2943   CD   GLN   357   15.976   20.081   28.614   1.00   0.44   1SG   2944       ATOM   2944   OE1   GLN   357   15.214   20.920   29.093   1.00   0.44   1SG   2945       ATOM   2945   NE2   GLN   357   16.955   19.482   29.340   1.00   0.44   1SG   2946       ATOM   2946   C   GLN   357   12.315   20.975   26.693   1.00   0.44   1SG   2947       ATOM   2947   O   GLN   357   11.932   21.770   27.549   1.00   0.44   1SG   2948       ATOM   2948   N   TYR   358   11.862   21.031   25.425   1.00   0.54   1SG   2949       ATOM   2949   CA   TYR   358   11.057   22.155   25.025   1.00   0.54   1SG   2950       ATOM   2950   CB   TYR   358   11.031   22.394   23.504   1.00   0.54   1SG   2951       ATOM   2951   CG   TYR   358   10.528   21.167   22.832   1.00   0.54   1SG   2952       ATOM   2952   CD1   TYR   358   9.179   20.943   22.698   1.00   0.54   1SG   2953       ATOM   2953   CD2   TYR   358   11.414   20.243   22.326   1.00   0.54   1SG   2954       ATOM   2954   CE1   TYR   358   8.724   19.808   22.073   1.00   0.54   1SG   2955       ATOM   2955   CE2   TYR   358   10.962   19.106   21.701   1.00   0.54   1SG   2956       ATOM   2956   CZ   TYR   358   9.612   18.888   21.574   1.00   0.54   1SG   2957       ATOM   2957   OH   TYR   358   9.140   17.723   20.933   1.00   0.54   1SG   2958       ATOM   2958   C   TYR   358   9.660   22.058   25.543   1.00   0.54   1SG   2959       ATOM   2959   O   TYR   358   9.207   20.999   25.974   1.00   0.54   1SG   2960       ATOM   2960   N   PHE   359   8.955   23.212   25.539   1.00   0.59   1SG   2961       ATOM   2961   CA   PHE   359   7.611   23.271   26.039   1.00   0.59   1SG   2962       ATOM   2962   CB   PHE   359   7.497   24.057   27.356   1.00   0.59   1SG   2963       ATOM   2963   CG   PHE   359   8.241   23.325   28.418   1.00   0.59   1SG   2964       ATOM   2964   CD1   PHE   359   9.605   23.460   28.527   1.00   0.59   1SG   2965       ATOM   2965   CD2   PHE   359   7.581   22.496   29.294   1.00   0.59   1SG   2966       ATOM   2966   CE1   PHE   359   10.295   22.785   29.503   1.00   0.59   1SG   2967       ATOM   2967   CE2   PHE   359   8.270   21.821   30.273   1.00   0.59   1SG   2968       ATOM   2968   CZ   PHE   359   9.631   21.964   30.381   1.00   0.59   1SG   2969       ATOM   2969   C   PHE   359   6.779   24.023   25.054   1.00   0.59   1SG   2970       ATOM   2970   O   PHE   359   7.230   25.001   24.460   1.00   0.59   1SG   2971       ATOM   2971   N   GLU   360   5.528   23.573   24.840   1.00   0.55   1SG   2972       ATOM   2972   CA   GLU   360   4.680   24.338   23.981   1.00   0.55   1SG   2973       ATOM   2973   CB   GLU   360   4.223   23.616   22.708   1.00   0.55   1SG   2974       ATOM   2974   CG   GLU   360   3.535   24.580   21.740   1.00   0.55   1SG   2975       ATOM   2975   CD   GLU   360   4.582   25.582   21.276   1.00   0.55   1SG   2976       ATOM   2976   OE1   GLU   360   5.692   25.137   20.879   1.00   0.55   1SG   2977       ATOM   2977   OE2   GLU   360   4.292   26.807   21.328   1.00   0.55   1SG   2978       ATOM   2978   C   GLU   360   3.465   24.687   24.769   1.00   0.55   1SG   2979       ATOM   2979   O   GLU   360   2.799   23.818   25.330   1.00   0.55   1SG   2980       ATOM   2980   N   GLY   361   3.153   25.992   24.846   1.00   0.45   1SG   2981       ATOM   2981   CA   GLY   361   1.992   26.394   25.575   1.00   0.45   1SG   2982       ATOM   2982   C   GLY   361   2.247   26.141   27.025   1.00   0.45   1SG   2983       ATOM   2983   O   GLY   361   1.299   25.963   27.788   1.00   0.45   1SG   2984       ATOM   2984   N   ASP   362   3.540   26.123   27.425   1.00   0.49   1SG   2985       ATOM   2985   CA   ASP   362   3.942   25.932   28.795   1.00   0.49   1SG   2986       ATOM   2986   CB   ASP   362   3.002   26.641   29.800   1.00   0.49   1SG   2987       ATOM   2987   CG   ASP   362   3.336   26.255   31.238   1.00   0.49   1SG   2988       ATOM   2988   OD1   ASP   362   4.550   26.165   31.564   1.00   0.49   1SG   2989       ATOM   2989   OD2   ASP   362   2.376   26.022   32.020   1.00   0.49   1SG   2990       ATOM   2990   C   ASP   362   3.939   24.474   29.129   1.00   0.49   1SG   2991       ATOM   2991   O   ASP   362   4.509   24.061   30.138   1.00   0.49   1SG   2992       ATOM   2992   N   VAL   363   3.368   23.628   28.257   1.00   0.52   1SG   2993       ATOM   2993   CA   VAL   363   3.258   22.259   28.654   1.00   0.52   1SG   2994       ATOM   2994   CB   VAL   363   2.025   21.596   28.123   1.00   0.52   1SG   2995       ATOM   2995   CG1   VAL   363   2.145   21.471   26.597   1.00   0.52   1SG   2996       ATOM   2996   CG2   VAL   363   1.848   20.260   28.849   1.00   0.52   1SG   2997       ATOM   2997   C   VAL   363   4.442   21.484   28.178   1.00   0.52   1SG   2998       ATOM   2998   O   VAL   363   4.854   21.580   27.022   1.00   0.52   1SG   2999       ATOM   2999   N   SER   364   5.024   20.685   29.096   1.00   0.56   1SG   3000       ATOM   3000   CA   SER   364   6.153   19.859   28.783   1.00   0.56   1SG   3001       ATOM   3001   CB   SER   364   6.836   19.260   30.024   1.00   0.56   1SG   3002       ATOM   3002   OG   SER   364   7.940   18.456   29.636   1.00   0.56   1SG   3003       ATOM   3003   C   SER   364   5.637   18.715   27.974   1.00   0.56   1SG   3004       ATOM   3004   O   SER   364   4.440   18.432   27.971   1.00   0.56   1SG   3005       ATOM   3005   N   LYS   365   6.538   18.020   27.250   1.00   0.60   1SG   3006       ATOM   3006   CA   LYS   365   6.071   16.938   26.439   1.00   0.60   1SG   3007       ATOM   3007   CB   LYS   365   7.131   16.376   25.475   1.00   0.60   1SG   3008       ATOM   3008   CG   LYS   365   7.883   17.465   24.706   1.00   0.60   1SG   3009       ATOM   3009   CD   LYS   365   6.976   18.504   24.050   1.00   0.60   1SG   3010       ATOM   3010   CE   LYS   365   6.656   19.686   24.970   1.00   0.60   1SG   3011       ATOM   3011   NZ   LYS   365   6.139   20.827   24.181   1.00   0.60   1SG   3012       ATOM   3012   C   LYS   365   5.710   15.830   27.366   1.00   0.60   1SG   3013       ATOM   3013   O   LYS   365   6.532   15.431   28.191   1.00   0.60   1SG   3014       ATOM   3014   N   GLY   366   4.472   15.302   27.239   1.00   0.41   1SG   3015       ATOM   3015   CA   GLY   366   4.022   14.242   28.097   1.00   0.41   1SG   3016       ATOM   3016   C   GLY   366   4.244   14.718   29.488   1.00   0.41   1SG   3017       ATOM   3017   O   GLY   366   5.160   14.240   30.154   1.00   0.41   1SG   3018       ATOM   3018   N   ALA   367   3.396   15.668   29.938   1.00   0.29   1SG   3019       ATOM   3019   CA   ALA   367   3.538   16.378   31.177   1.00   0.29   1SG   3020       ATOM   3020   CB   ALA   367   2.253   17.107   31.615   1.00   0.29   1SG   3021       ATOM   3021   C   ALA   367   4.005   15.478   32.279   1.00   0.29   1SG   3022       ATOM   3022   O   ALA   367   5.029   15.804   32.871   1.00   0.29   1SG   3023       ATOM   3023   N   PRO   368   3.388   14.374   32.609   1.00   0.42   1SG   3024       ATOM   3024   CA   PRO   368   3.952   13.572   33.671   1.00   0.42   1SG   3025       ATOM   3025   CD   PRO   368   1.939   14.261   32.566   1.00   0.42   1SG   3026       ATOM   3026   CB   PRO   368   2.773   12.884   34.361   1.00   0.42   1SG   3027       ATOM   3027   CG   PRO   368   1.622   12.979   33.347   1.00   0.42   1SG   3028       ATOM   3028   C   PRO   368   4.982   12.600   33.148   1.00   0.42   1SG   3029       ATOM   3029   O   PRO   368   4.930   12.318   31.955   1.00   0.42   1SG   3030       ATOM   3030   N   TYR   369   5.930   12.084   33.983   1.00   0.49   1SG   3031       ATOM   3031   CA   TYR   369   6.892   11.123   33.479   1.00   0.49   1SG   3032       ATOM   3032   CB   TYR   369   7.903   11.757   32.505   1.00   0.49   1SG   3033       ATOM   3033   CG   TYR   369   8.667   12.777   33.280   1.00   0.49   1SG   3034       ATOM   3034   CD1   TYR   369   8.131   14.026   33.489   1.00   0.49   1SG   3035       ATOM   3035   CD2   TYR   369   9.904   12.485   33.812   1.00   0.49   1SG   3036       ATOM   3036   CE1   TYR   369   8.818   14.973   34.210   1.00   0.49   1SG   3037       ATOM   3037   CE2   TYR   369   10.596   13.429   34.535   1.00   0.49   1SG   3038       ATOM   3038   CZ   TYR   369   10.054   14.677   34.731   1.00   0.49   1SG   3039       ATOM   3039   OH   TYR   369   10.760   15.649   35.471   1.00   0.49   1SG   3040       ATOM   3040   C   TYR   369   7.692   10.532   34.612   1.00   0.49   1SG   3041       ATOM   3041   O   TYR   369   8.140   11.249   35.505   1.00   0.49   1SG   3042       ATOM   3042   N   PRO   370   7.852   9.230   34.641   1.00   0.42   1SG   3043       ATOM   3043   CA   PRO   370   8.701   8.682   35.673   1.00   0.42   1SG   3044       ATOM   3044   CD   PRO   370   6.692   8.386   34.408   1.00   0.42   1SG   3045       ATOM   3045   CB   PRO   370   8.028   7.402   36.168   1.00   0.42   1SG   3046       ATOM   3046   CG   PRO   370   7.048   7.035   35.045   1.00   0.42   1SG   3047       ATOM   3047   C   PRO   370   10.125   8.478   35.241   1.00   0.42   1SG   3048       ATOM   3048   O   PRO   370   10.337   7.962   34.144   1.00   0.42   1SG   3049       ATOM   3049   N   PRO   371   11.088   8.863   36.042   1.00   0.43   1SG   3050       ATOM   3050   CA   PRO   371   12.457   8.548   35.722   1.00   0.43   1SG   3051       ATOM   3051   CD   PRO   371   10.985   10.158   36.689   1.00   0.43   1SG   3052       ATOM   3052   CB   PRO   371   13.302   9.742   36.164   1.00   0.43   1SG   3053       ATOM   3053   CG   PRO   371   12.408   10.485   37.166   1.00   0.43   1SG   3054       ATOM   3054   C   PRO   371   12.793   7.293   36.450   1.00   0.43   1SG   3055       ATOM   3055   O   PRO   371   12.215   7.082   37.513   1.00   0.43   1SG   3056       ATOM   3056   N   CYS   372   13.758   6.488   35.954   1.00   0.54   1SG   3057       ATOM   3057   CA   CYS   372   14.104   5.215   36.538   1.00   0.54   1SG   3058       ATOM   3058   CB   CYS   372   15.038   5.363   37.757   1.00   0.54   1SG   3059       ATOM   3059   SG   CYS   372   15.838   3.812   38.274   1.00   0.54   1SG   3060       ATOM   3060   C   CYS   372   12.846   4.490   36.953   1.00   0.54   1SG   3061       ATOM   3061   O   CYS   372   11.742   4.798   36.512   1.00   0.54   1SG   3062       ATOM   3062   N   SER   373   12.964   3.446   37.778   1.00   0.48   1SG   3063       ATOM   3063   CA   SER   373   11.779   2.749   38.179   1.00   0.48   1SG   3064       ATOM   3064   CB   SER   373   12.071   1.571   39.123   1.00   0.48   1SG   3065       ATOM   3065   OG   SER   373   10.862   0.919   39.483   1.00   0.48   1SG   3066       ATOM   3066   C   SER   373   10.903   3.714   38.920   1.00   0.48   1SG   3067       ATOM   3067   O   SER   373   9.679   3.652   38.830   1.00   0.48   1SG   3068       ATOM   3068   N   VAL   374   11.530   4.639   39.661   1.00   0.35   1SG   3069       ATOM   3069   CA   VAL   374   10.833   5.591   40.475   1.00   0.35   1SG   3070       ATOM   3070   CB   VAL   374   11.752   6.634   41.045   1.00   0.35   1SG   3071       ATOM   3071   CG1   VAL   374   10.917   7.691   41.784   1.00   0.35   1SG   3072       ATOM   3072   CG2   VAL   374   12.799   5.934   41.926   1.00   0.35   1SG   3073       ATOM   3073   C   VAL   374   9.793   6.298   39.672   1.00   0.35   1SG   3074       ATOM   3074   O   VAL   374   9.940   6.526   38.473   1.00   0.35   1SG   3075       ATOM   3075   N   HIS   375   8.673   6.645   40.331   1.00   0.40   1SG   3076       ATOM   3076   CA   HIS   375   7.673   7.400   39.645   1.00   0.40   1SG   3077       ATOM   3077   ND1   HIS   375   4.669   8.862   39.490   1.00   0.40   1SG   3078       ATOM   3078   CG   HIS   375   5.227   7.671   39.081   1.00   0.40   1SG   3079       ATOM   3079   CB   HIS   375   6.238   6.900   39.876   1.00   0.40   1SG   3080       ATOM   3080   NE2   HIS   375   3.788   8.397   37.502   1.00   0.40   1SG   3081       ATOM   3081   CD2   HIS   375   4.678   7.402   37.864   1.00   0.40   1SG   3082       ATOM   3082   CE1   HIS   375   3.816   9.252   38.508   1.00   0.40   1SG   3083       ATOM   3083   C   HIS   375   7.771   8.768   40.216   1.00   0.40   1SG   3084       ATOM   3084   O   HIS   375   7.555   8.970   41.410   1.00   0.40   1SG   3085       ATOM   3085   N   VAL   376   8.125   9.756   39.380   1.00   0.61   1SG   3086       ATOM   3086   CA   VAL   376   8.232   11.059   39.946   1.00   0.61   1SG   3087       ATOM   3087   CB   VAL   376   9.421   11.855   39.478   1.00   0.61   1SG   3088       ATOM   3088   CG1   VAL   376   10.706   11.066   39.775   1.00   0.61   1SG   3089       ATOM   3089   CG2   VAL   376   9.231   12.237   38.002   1.00   0.61   1SG   3090       ATOM   3090   C   VAL   376   7.030   11.801   39.496   1.00   0.61   1SG   3091       ATOM   3091   O   VAL   376   6.582   11.652   38.359   1.00   0.61   1SG   3092       ATOM   3092   N   ARG   377   6.432   12.589   40.402   1.00   0.76   1SG   3093       ATOM   3093   CA   ARG   377   5.380   13.406   39.907   1.00   0.76   1SG   3094       ATOM   3094   CB   ARG   377   4.707   14.282   40.978   1.00   0.76   1SG   3095       ATOM   3095   CG   ARG   377   3.844   13.475   41.948   1.00   0.76   1SG   3096       ATOM   3096   CD   ARG   377   4.640   12.490   42.806   1.00   0.76   1SG   3097       ATOM   3097   NE   ARG   377   3.664   11.728   43.636   1.00   0.76   1SG   3098       ATOM   3098   CZ   ARG   377   3.920   10.426   43.956   1.00   0.76   1SG   3099       ATOM   3099   NH1   ARG   377   5.074   9.835   43.527   1.00   0.76   1SG   3100       ATOM   3100   NH2   ARG   377   3.022   9.713   44.697   1.00   0.76   1SG   3101       ATOM   3101   C   ARG   377   6.109   14.284   38.971   1.00   0.76   1SG   3102       ATOM   3102   O   ARG   377   7.300   14.514   39.192   1.00   0.76   1SG   3103       ATOM   3103   N   SER   378   5.429   14.738   37.898   1.00   0.78   1SG   3104       ATOM   3104   CA   SER   378   6.058   15.577   36.924   1.00   0.78   1SG   3105       ATOM   3105   CB   SER   378   5.079   16.220   35.931   1.00   0.78   1SG   3106       ATOM   3106   OG   SER   378   5.792   17.030   35.008   1.00   0.78   1SG   3107       ATOM   3107   C   SER   378   6.707   16.669   37.682   1.00   0.78   1SG   3108       ATOM   3108   O   SER   378   6.168   17.111   38.696   1.00   0.78   1SG   3109       ATOM   3109   N   VAL   379   7.917   17.063   37.240   1.00   0.73   1SG   3110       ATOM   3110   CA   VAL   379   8.625   18.096   37.923   1.00   0.73   1SG   3111       ATOM   3111   CB   VAL   379   9.928   18.471   37.261   1.00   0.73   1SG   3112       ATOM   3112   CG1   VAL   379   9.672   18.899   35.810   1.00   0.73   1SG   3113       ATOM   3113   CG2   VAL   379   10.622   19.542   38.119   1.00   0.73   1SG   3114       ATOM   3114   C   VAL   379   7.684   19.247   37.950   1.00   0.73   1SG   3115       ATOM   3115   O   VAL   379   7.383   19.876   36.938   1.00   0.73   1SG   3116       ATOM   3116   N   CYS   380   7.137   19.501   39.147   1.00   0.69   1SG   3117       ATOM   3117   CA   CYS   380   6.120   20.491   39.228   1.00   0.69   1SG   3118       ATOM   3118   CB   CYS   380   4.854   20.003   39.957   1.00   0.69   1SG   3119       ATOM   3119   SG   CYS   380   3.567   21.282   40.058   1.00   0.69   1SG   3120       ATOM   3120   C   CYS   380   6.658   21.651   39.981   1.00   0.69   1SG   3121       ATOM   3121   O   CYS   380   7.578   21.530   40.787   1.00   0.69   1SG   3122       ATOM   3122   N   VAL   381   6.101   22.833   39.677   1.00   0.68   1SG   3123       ATOM   3123   CA   VAL   381   6.479   24.017   40.370   1.00   0.68   1SG   3124       ATOM   3124   CB   VAL   381   6.211   25.257   39.551   1.00   0.68   1SG   3125       ATOM   3125   CG1   VAL   381   6.765   26.515   40.249   1.00   0.68   1SG   3126       ATOM   3126   CG2   VAL   381   6.775   25.031   38.143   1.00   0.68   1SG   3127       ATOM   3127   C   VAL   381   5.555   23.985   41.546   1.00   0.68   1SG   3128       ATOM   3128   O   VAL   381   5.058   22.918   41.907   1.00   0.68   1SG   3129       ATOM   3129   N   PHE   382   5.310   25.130   42.201   1.00   0.60   1SG   3130       ATOM   3130   CA   PHE   382   4.390   25.117   43.291   1.00   0.60   1SG   3131       ATOM   3131   CB   PHE   382   4.586   26.316   44.244   1.00   0.60   1SG   3132       ATOM   3132   CG   PHE   382   4.602   27.578   43.445   1.00   0.60   1SG   3133       ATOM   3133   CD1   PHE   382   5.772   27.982   42.843   1.00   0.60   1SG   3134       ATOM   3134   CD2   PHE   382   3.476   28.353   43.283   1.00   0.60   1SG   3135       ATOM   3135   CE1   PHE   382   5.821   29.137   42.098   1.00   0.60   1SG   3136       ATOM   3136   CE2   PHE   382   3.518   29.509   42.539   1.00   0.60   1SG   3137       ATOM   3137   CZ   PHE   382   4.692   29.904   41.944   1.00   0.60   1SG   3138       ATOM   3138   C   PHE   382   3.002   25.104   42.729   1.00   0.60   1SG   3139       ATOM   3139   O   PHE   382   2.175   25.959   43.037   1.00   0.60   1SG   3140       ATOM   3140   N   GLY   383   2.705   24.090   41.893   1.00   0.44   1SG   3141       ATOM   3141   CA   GLY   383   1.394   23.956   41.328   1.00   0.44   1SG   3142       ATOM   3142   C   GLY   383   1.078   25.180   40.524   1.00   0.44   1SG   3143       ATOM   3143   O   GLY   383   0.033   25.799   40.717   1.00   0.44   1SG   3144       ATOM   3144   N   ALA   384   1.976   25.562   39.594   1.00   0.44   1SG   3145       ATOM   3145   CA   ALA   384   1.737   26.730   38.792   1.00   0.44   1SG   3146       ATOM   3146   CB   ALA   384   2.942   27.684   38.730   1.00   0.44   1SG   3147       ATOM   3147   C   ALA   384   1.453   26.284   37.391   1.00   0.44   1SG   3148       ATOM   3148   O   ALA   384   0.704   25.334   37.169   1.00   0.44   1SG   3149       ATOM   3149   N   GLY   385   2.050   26.981   36.400   1.00   0.47   1SG   3150       ATOM   3150   CA   GLY   385   1.846   26.636   35.020   1.00   0.47   1SG   3151       ATOM   3151   C   GLY   385   1.564   27.895   34.257   1.00   0.47   1SG   3152       ATOM   3152   O   GLY   385   0.537   28.537   34.472   1.00   0.47   1SG   3153       ATOM   3153   N   ASP   386   2.480   28.284   33.338   1.00   0.52   1SG   3154       ATOM   3154   CA   ASP   386   2.263   29.492   32.591   1.00   0.52   1SG   3155       ATOM   3155   CB   ASP   386   2.946   30.720   33.224   1.00   0.52   1SG   3156       ATOM   3156   CG   ASP   386   2.412   31.987   32.568   1.00   0.52   1SG   3157       ATOM   3157   OD1   ASP   386   1.539   31.875   31.667   1.00   0.52   1SG   3158       ATOM   3158   OD2   ASP   386   2.873   33.090   32.965   1.00   0.52   1SG   3159       ATOM   3159   C   ASP   386   2.824   29.332   31.209   1.00   0.52   1SG   3160       ATOM   3160   O   ASP   386   3.960   28.900   31.023   1.00   0.52   1SG   3161       ATOM   3161   N   LEU   387   2.040   29.763   30.202   1.00   0.61   1SG   3162       ATOM   3162   CA   LEU   387   2.367   29.651   28.810   1.00   0.61   1SG   3163       ATOM   3163   CB   LEU   387   1.251   30.195   27.895   1.00   0.61   1SG   3164       ATOM   3164   CG   LEU   387   0.803   31.641   28.195   1.00   0.61   1SG   3165       ATOM   3165   CD2   LEU   387   −0.548   31.949   27.531   1.00   0.61   1SG   3166       ATOM   3166   CD1   LEU   387   1.887   32.670   27.836   1.00   0.61   1SG   3167       ATOM   3167   C   LEU   387   3.632   30.402   28.552   1.00   0.61   1SG   3168       ATOM   3168   O   LEU   387   4.381   30.074   27.633   1.00   0.61   1SG   3169       ATOM   3169   N   ASN   388   3.911   31.433   29.366   1.00   0.51   1SG   3170       ATOM   3170   CA   ASN   388   5.087   32.227   29.168   1.00   0.51   1SG   3171       ATOM   3171   CB   ASN   388   5.285   33.285   30.271   1.00   0.51   1SG   3172       ATOM   3172   CG   ASN   388   6.455   34.181   29.884   1.00   0.51   1SG   3173       ATOM   3173   OD1   ASN   388   7.571   33.716   29.657   1.00   0.51   1SG   3174       ATOM   3174   ND2   ASN   388   6.193   35.513   29.803   1.00   0.51   1SG   3175       ATOM   3175   C   ASN   388   6.268   31.309   29.197   1.00   0.51   1SG   3176       ATOM   3176   O   ASN   388   7.230   31.506   28.455   1.00   0.51   1SG   3177       ATOM   3177   N   TRP   389   6.221   30.271   30.052   1.00   0.63   1SG   3178       ATOM   3178   CA   TRP   389   7.323   29.359   30.136   1.00   0.63   1SG   3179       ATOM   3179   CB   TRP   389   7.062   28.185   31.094   1.00   0.63   1SG   3180       ATOM   3180   CG   TRP   389   7.013   28.553   32.557   1.00   0.63   1SG   3181       ATOM   3181   CD2   TRP   389   7.964   28.094   33.529   1.00   0.63   1SG   3182       ATOM   3182   CD1   TRP   389   6.095   29.300   33.236   1.00   0.63   1SG   3183       ATOM   3183   NE1   TRP   389   6.420   29.341   34.571   1.00   0.63   1SG   3184       ATOM   3184   CE2   TRP   389   7.566   28.599   34.766   1.00   0.63   1SG   3185       ATOM   3185   CE3   TRP   389   9.075   27.309   33.401   1.00   0.63   1SG   3186       ATOM   3186   CZ2   TRP   389   8.276   28.325   35.899   1.00   0.63   1SG   3187       ATOM   3187   CZ3   TRP   389   9.791   27.039   34.545   1.00   0.63   1SG   3188       ATOM   3188   CH2   TRP   389   9.398   27.537   35.770   1.00   0.63   1SG   3189       ATOM   3189   C   TRP   389   7.543   28.775   28.781   1.00   0.63   1SG   3190       ATOM   3190   O   TRP   389   6.759   27.956   28.306   1.00   0.63   1SG   3191       ATOM   3191   N   LEU   390   8.627   29.205   28.111   1.00   1.18   1SG   3192       ATOM   3192   CA   LEU   390   8.943   28.672   26.821   1.00   1.18   1SG   3193       ATOM   3193   CB   LEU   390   8.409   29.547   25.665   1.00   1.18   1SG   3194       ATOM   3194   CG   LEU   390   8.710   29.036   24.240   1.00   1.18   1SG   3195       ATOM   3195   CD2   LEU   390   8.184   27.606   24.045   1.00   1.18   1SG   3196       ATOM   3196   CD1   LEU   390   10.193   29.184   23.864   1.00   1.18   1SG   3197       ATOM   3197   C   LEU   390   10.433   28.638   26.749   1.00   1.18   1SG   3198       ATOM   3198   O   LEU   390   11.101   29.494   27.318   1.00   1.18   1SG   3199                    
     [0585]               TABLE 6                          Core 2B human model                     REMARK Produced by MODELLER: 31 JUL. 2000 12:42:42   1       REMARK MODELLER OBJECTIVE FUNCTION: 4509.6669                                                             ATOM   1   N   MET   1   −75.085   −53.625   35.229   1.00   0.63   1SG   2       ATOM   2   CA   MET   1   −74.578   −54.884   35.818   1.00   0.63   1SG   3       ATOM   3   CB   MET   1   −74.153   −55.856   34.704   1.00   0.63   1SG   4       ATOM   4   CG   MET   1   −73.816   −57.261   35.206   1.00   0.63   1SG   5       ATOM   5   SD   MET   1   −75.252   −58.217   35.780   1.00   0.63   1SG   6       ATOM   6   CE   MET   1   −75.987   −58.415   34.131   1.00   0.63   1SG   7       ATOM   7   C   MET   1   −73.399   −54.594   36.684   1.00   0.63   1SG   8       ATOM   8   O   MET   1   −73.488   −53.816   37.633   1.00   0.63   1SG   9       ATOM   9   N   VAL   2   −72.252   −55.224   36.377   1.00   0.72   1SG   10       ATOM   10   CA   VAL   2   −71.079   −54.994   37.161   1.00   0.72   1SG   11       ATOM   11   CB   VAL   2   −69.931   −55.891   36.787   1.00   0.72   1SG   12       ATOM   12   CG1   VAL   2   −68.721   −55.562   37.678   1.00   0.72   1SG   13       ATOM   13   CG2   VAL   2   −70.404   −57.350   36.894   1.00   0.72   1SG   14       ATOM   14   C   VAL   2   −70.668   −53.581   36.919   1.00   0.72   1SG   15       ATOM   15   O   VAL   2   −71.036   −52.979   35.911   1.00   0.72   1SG   16       ATOM   16   N   GLN   3   −69.904   −53.004   37.865   1.00   1.11   1SG   17       ATOM   17   CA   GLN   3   −69.472   −51.651   37.705   1.00   1.11   1SG   18       ATOM   18   CB   GLN   3   −68.883   −51.042   38.995   1.00   1.11   1SG   19       ATOM   19   CG   GLN   3   −67.637   −51.762   39.521   1.00   1.11   1SG   20       ATOM   20   CD   GLN   3   −66.419   −51.251   38.764   1.00   1.11   1SG   21       ATOM   21   OE1   GLN   3   −66.499   −50.265   38.034   1.00   1.11   1SG   22       ATOM   22   NE2   GLN   3   −65.258   −51.935   38.945   1.00   1.11   1SG   23       ATOM   23   C   GLN   3   −68.427   −51.637   36.641   1.00   1.11   1SG   24       ATOM   24   O   GLN   3   −67.764   −52.642   36.393   1.00   1.11   1SG   25       ATOM   25   N   TRP   4   −68.275   −50.485   35.964   1.00   1.38   1SG   26       ATOM   26   CA   TRP   4   −67.297   −50.384   34.924   1.00   1.38   1SG   27       ATOM   27   CB   TRP   4   −67.850   −49.783   33.621   1.00   1.38   1SG   28       ATOM   28   CG   TRP   4   −66.831   −49.671   32.508   1.00   1.38   1SG   29       ATOM   29   CD2   TRP   4   −66.553   −50.720   31.568   1.00   1.38   1SG   30       ATOM   30   CD1   TRP   4   −66.023   −48.627   32.183   1.00   1.38   1SG   31       ATOM   31   NE1   TRP   4   −65.248   −48.958   31.092   1.00   1.38   1SG   32       ATOM   32   CE2   TRP   4   −65.568   −50.240   30.709   1.00   1.38   1SG   33       ATOM   33   CE3   TRP   4   −67.072   −51.971   31.434   1.00   1.38   1SG   34       ATOM   34   CZ2   TRP   4   −65.083   −51.018   29.688   1.00   1.38   1SG   35       ATOM   35   CZ3   TRP   4   −66.586   −52.753   30.410   1.00   1.38   1SG   36       ATOM   36   CH2   TRP   4   −65.610   −52.282   29.555   1.00   1.38   1SG   37       ATOM   37   C   TRP   4   −66.227   −49.474   35.421   1.00   1.38   1SG   38       ATOM   38   O   TRP   4   −66.493   −48.535   36.169   1.00   1.38   1SG   39       ATOM   39   N   LYS   5   −64.969   −49.749   35.029   1.00   1.32   1SG   40       ATOM   40   CA   LYS   5   −63.896   −48.914   35.467   1.00   1.32   1SG   41       ATOM   41   CB   LYS   5   −62.630   −49.693   35.863   1.00   1.32   1SG   42       ATOM   42   CG   LYS   5   −61.483   −48.801   36.338   1.00   1.32   1SG   43       ATOM   43   CD   LYS   5   −60.351   −49.571   37.022   1.00   1.32   1SG   44       ATOM   44   CE   LYS   5   −59.506   −50.402   36.055   1.00   1.32   1SG   45       ATOM   45   NZ   LYS   5   −58.437   −51.107   36.798   1.00   1.32   1SG   46       ATOM   46   C   LYS   5   −63.530   −48.028   34.324   1.00   1.32   1SG   47       ATOM   47   O   LYS   5   −63.463   −48.469   33.177   1.00   1.32   1SG   48       ATOM   48   N   ARG   6   −63.298   −46.736   34.614   1.00   1.17   1SG   49       ATOM   49   CA   ARG   6   −62.932   −45.826   33.574   1.00   1.17   1SG   50       ATOM   50   CB   ARG   6   −63.813   −44.565   33.522   1.00   1.17   1SG   51       ATOM   51   CG   ARG   6   −63.766   −43.738   34.809   1.00   1.17   1SG   52       ATOM   52   CD   ARG   6   −64.638   −42.482   34.765   1.00   1.17   1SG   53       ATOM   53   NE   ARG   6   −64.489   −41.789   36.076   1.00   1.17   1SG   54       ATOM   54   CZ   ARG   6   −65.008   −40.539   36.250   1.00   1.17   1SG   55       ATOM   55   NH1   ARG   6   −65.661   −39.921   35.223   1.00   1.17   1SG   56       ATOM   56   NH2   ARG   6   −64.871   −39.905   37.451   1.00   1.17   1SG   57       ATOM   57   C   ARG   6   −61.539   −45.378   33.860   1.00   1.17   1SG   58       ATOM   58   O   ARG   6   −61.138   −45.253   35.016   1.00   1.17   1SG   59       ATOM   59   N   LEU   7   −60.750   −45.148   32.795   1.00   0.97   1SG   60       ATOM   60   CA   LEU   7   −59.406   −44.699   32.990   1.00   0.97   1SG   61       ATOM   61   CB   LEU   7   −58.356   −45.551   32.257   1.00   0.97   1SG   62       ATOM   62   CG   LEU   7   −58.284   −47.004   32.759   1.00   0.97   1SG   63       ATOM   63   CD2   LEU   7   −57.057   −47.732   32.189   1.00   0.97   1SG   64       ATOM   64   CD1   LEU   7   −59.600   −47.754   32.493   1.00   0.97   1SG   65       ATOM   65   C   LEU   7   −59.328   −43.321   32.429   1.00   0.97   1SG   66       ATOM   66   O   LEU   7   −59.926   −43.024   31.398   1.00   0.97   1SG   67       ATOM   67   N   CYS   8   −58.597   −42.426   33.120   1.00   0.94   1SG   68       ATOM   68   CA   CYS   8   −58.467   −41.091   32.631   1.00   0.94   1SG   69       ATOM   69   CB   CYS   8   −58.924   −40.017   33.635   1.00   0.94   1SG   70       ATOM   70   SG   CYS   8   −58.750   −38.331   32.979   1.00   0.94   1SG   71       ATOM   71   C   CYS   8   −57.018   −40.858   32.365   1.00   0.94   1SG   72       ATOM   72   O   CYS   8   −56.159   −41.319   33.110   1.00   0.94   1SG   73       ATOM   73   N   GLN   9   −56.716   −40.148   31.263   1.00   1.18   1SG   74       ATOM   74   CA   GLN   9   −55.347   −39.865   30.953   1.00   1.18   1SG   75       ATOM   75   CB   GLN   9   −54.926   −40.342   29.552   1.00   1.18   1SG   76       ATOM   76   CG   GLN   9   −53.463   −40.059   29.199   1.00   1.18   1SG   77       ATOM   77   CD   GLN   9   −53.349   −38.619   28.716   1.00   1.18   1SG   78       ATOM   78   OE1   GLN   9   −52.275   −38.023   28.749   1.00   1.18   1SG   79       ATOM   79   NE2   GLN   9   −54.485   −38.038   28.247   1.00   1.18   1SG   80       ATOM   80   C   GLN   9   −55.195   −38.384   31.004   1.00   1.18   1SG   81       ATOM   81   O   GLN   9   −56.066   −37.644   30.552   1.00   1.18   1SG   82       ATOM   82   N   LEU   10   −54.078   −37.908   31.582   1.00   1.32   1SG   83       ATOM   83   CA   LEU   10   −53.864   −36.499   31.646   1.00   1.32   1SG   84       ATOM   84   CB   LEU   10   −53.662   −35.971   33.079   1.00   1.32   1SG   85       ATOM   85   CG   LEU   10   −53.434   −34.451   33.148   1.00   1.32   1SG   86       ATOM   86   CD2   LEU   10   −52.978   −34.016   34.551   1.00   1.32   1SG   87       ATOM   87   CD1   LEU   10   −54.665   −33.675   32.658   1.00   1.32   1SG   88       ATOM   88   C   LEU   10   −52.615   −36.204   30.890   1.00   1.32   1SG   89       ATOM   89   O   LEU   10   −51.639   −36.949   30.970   1.00   1.32   1SG   90       ATOM   90   N   HIS   11   −52.628   −35.110   30.109   1.00   1.17   1SG   91       ATOM   91   CA   HIS   11   −51.459   −34.753   29.363   1.00   1.17   1SG   92       ATOM   92   ND1   HIS   11   −52.477   −32.416   27.185   1.00   1.17   1SG   93       ATOM   93   CG   HIS   11   −52.722   −33.753   27.410   1.00   1.17   1SG   94       ATOM   94   CB   HIS   11   −51.676   −34.738   27.843   1.00   1.17   1SG   95       ATOM   95   NE2   HIS   11   −54.642   −32.740   26.793   1.00   1.17   1SG   96       ATOM   96   CD2   HIS   11   −54.050   −33.933   27.167   1.00   1.17   1SG   97       ATOM   97   CE1   HIS   11   −53.659   −31.859   26.819   1.00   1.17   1SG   98       ATOM   98   C   HIS   11   −51.090   −33.367   29.771   1.00   1.17   1SG   99       ATOM   99   O   HIS   11   −51.956   −32.541   30.050   1.00   1.17   1SG   100       ATOM   100   N   TYR   12   −49.776   −33.086   29.839   1.00   1.07   1SG   101       ATOM   101   CA   TYR   12   −49.353   −31.767   30.205   1.00   1.07   1SG   102       ATOM   102   CB   TYR   12   −48.413   −31.736   31.421   1.00   1.07   1SG   103       ATOM   103   CG   TYR   12   −48.065   −30.310   31.681   1.00   1.07   1SG   104       ATOM   104   CD1   TYR   12   −48.914   −29.500   32.397   1.00   1.07   1SG   105       ATOM   105   CD2   TYR   12   −46.883   −29.784   31.208   1.00   1.07   1SG   106       ATOM   106   CE1   TYR   12   −48.593   −28.185   32.639   1.00   1.07   1SG   107       ATOM   107   CE2   TYR   12   −46.557   −28.469   31.446   1.00   1.07   1SG   108       ATOM   108   CZ   TYR   12   −47.412   −27.669   32.163   1.00   1.07   1SG   109       ATOM   109   OH   TYR   12   −47.080   −26.319   32.407   1.00   1.07   1SG   110       ATOM   110   C   TYR   12   −48.597   −31.214   29.047   1.00   1.07   1SG   111       ATOM   111   O   TYR   12   −47.765   −31.898   28.449   1.00   1.07   1SG   112       ATOM   112   N   LEU   13   −48.884   −29.953   28.683   1.00   1.16   1SG   113       ATOM   113   CA   LEU   13   −48.187   −29.347   27.589   1.00   1.16   1SG   114       ATOM   114   CB   LEU   13   −49.044   −29.191   26.320   1.00   1.16   1SG   115       ATOM   115   CG   LEU   13   −48.291   −28.540   25.145   1.00   1.16   1SG   116       ATOM   116   CD2   LEU   13   −49.251   −28.166   24.005   1.00   1.16   1SG   117       ATOM   117   CD1   LEU   13   −47.123   −29.417   24.678   1.00   1.16   1SG   118       ATOM   118   C   LEU   13   −47.791   −27.979   28.025   1.00   1.16   1SG   119       ATOM   119   O   LEU   13   −48.356   −27.435   28.974   1.00   1.16   1SG   120       ATOM   120   N   TRP   14   −46.782   −27.398   27.355   1.00   1.09   1SG   121       ATOM   121   CA   TRP   14   −46.369   −26.073   27.706   1.00   1.09   1SG   122       ATOM   122   CB   TRP   14   −45.227   −26.024   28.737   1.00   1.09   1SG   123       ATOM   123   CG   TRP   14   −45.155   −24.766   29.583   1.00   1.09   1SG   124       ATOM   124   CD2   TRP   14   −45.323   −23.405   29.139   1.00   1.09   1SG   125       ATOM   125   CD1   TRP   14   −44.990   −24.704   30.937   1.00   1.09   1SG   126       ATOM   126   NE1   TRP   14   −45.022   −23.398   31.361   1.00   1.09   1SG   127       ATOM   127   CE2   TRP   14   −45.233   −22.588   30.267   1.00   1.09   1SG   128       ATOM   128   CE3   TRP   14   −45.550   −22.873   27.901   1.00   1.09   1SG   129       ATOM   129   CZ2   TRP   14   −45.363   −21.230   30.172   1.00   1.09   1SG   130       ATOM   130   CZ3   TRP   14   −45.666   −21.506   27.805   1.00   1.09   1SG   131       ATOM   131   CH2   TRP   14   −45.574   −20.698   28.919   1.00   1.09   1SG   132       ATOM   132   C   TRP   14   −45.808   −25.528   26.433   1.00   1.09   1SG   133       ATOM   133   O   TRP   14   −46.484   −25.504   25.406   1.00   1.09   1SG   134       ATOM   134   N   ALA   15   −44.543   −25.070   26.468   1.00   1.00   1SG   135       ATOM   135   CA   ALA   15   −43.937   −24.551   25.280   1.00   1.00   1SG   136       ATOM   136   CB   ALA   15   −43.448   −23.096   25.423   1.00   1.00   1SG   137       ATOM   137   C   ALA   15   −42.737   −25.391   25.008   1.00   1.00   1SG   138       ATOM   138   O   ALA   15   −42.055   −25.842   25.925   1.00   1.00   1SG   139       ATOM   139   N   LEU   16   −42.459   −25.647   23.715   1.00   0.90   1SG   140       ATOM   140   CA   LEU   16   −41.322   −26.450   23.383   1.00   0.90   1SG   141       ATOM   141   CB   LEU   16   −41.701   −27.900   23.026   1.00   0.90   1SG   142       ATOM   142   CG   LEU   16   −40.528   −28.838   22.661   1.00   0.90   1SG   143       ATOM   143   CD2   LEU   16   −39.484   −28.866   23.783   1.00   0.90   1SG   144       ATOM   144   CD1   LEU   16   −39.921   −28.512   21.283   1.00   0.90   1SG   145       ATOM   145   C   LEU   16   −40.658   −25.815   22.212   1.00   0.90   1SG   146       ATOM   146   O   LEU   16   −41.319   −25.236   21.352   1.00   0.90   1SG   147       ATOM   147   N   GLY   17   −39.314   −25.898   22.161   1.00   0.57   1SG   148       ATOM   148   CA   GLY   17   −38.593   −25.370   21.044   1.00   0.57   1SG   149       ATOM   149   C   GLY   17   −38.586   −23.882   21.143   1.00   0.57   1SG   150       ATOM   150   O   GLY   17   −38.436   −23.188   20.138   1.00   0.57   1SG   151       ATOM   151   N   CYS   18   −38.748   −23.342   22.364   1.00   0.56   1SG   152       ATOM   152   CA   CYS   18   −38.739   −21.917   22.486   1.00   0.56   1SG   153       ATOM   153   CB   CYS   18   −39.560   −21.389   23.677   1.00   0.56   1SG   154       ATOM   154   SG   CYS   18   −38.998   −22.032   25.284   1.00   0.56   1SG   155       ATOM   155   C   CYS   18   −37.318   −21.491   22.663   1.00   0.56   1SG   156       ATOM   156   O   CYS   18   −36.662   −21.851   23.636   1.00   0.56   1SG   157       ATOM   157   N   TYR   19   −36.798   −20.726   21.689   1.00   0.93   1SG   158       ATOM   158   CA   TYR   19   −35.447   −20.259   21.775   1.00   0.93   1SG   159       ATOM   159   CB   TYR   19   −34.492   −20.969   20.795   1.00   0.93   1SG   160       ATOM   160   CG   TYR   19   −33.127   −20.399   20.982   1.00   0.93   1SG   161       ATOM   161   CD1   TYR   19   −32.751   −19.246   20.328   1.00   0.93   1SG   162       ATOM   162   CD2   TYR   19   −32.219   −21.019   21.807   1.00   0.93   1SG   163       ATOM   163   CE1   TYR   19   −31.492   −18.721   20.500   1.00   0.93   1SG   164       ATOM   164   CE2   TYR   19   −30.958   −20.500   21.982   1.00   0.93   1SG   165       ATOM   165   CZ   TYR   19   −30.594   −19.348   21.328   1.00   0.93   1SG   166       ATOM   166   OH   TYR   19   −29.302   −18.808   21.503   1.00   0.93   1SG   167       ATOM   167   C   TYR   19   −35.453   −18.813   21.428   1.00   0.93   1SG   168       ATOM   168   O   TYR   19   −36.227   −18.367   20.586   1.00   0.93   1SG   169       ATOM   169   N   MET   20   −34.589   −18.029   22.101   1.00   1.20   1SG   170       ATOM   170   CA   MET   20   −34.511   −16.632   21.797   1.00   1.20   1SG   171       ATOM   171   CB   MET   20   −34.882   −15.722   22.985   1.00   1.20   1SG   172       ATOM   172   CG   MET   20   −34.804   −14.229   22.655   1.00   1.20   1SG   173       ATOM   173   SD   MET   20   −35.234   −13.126   24.034   1.00   1.20   1SG   174       ATOM   174   CE   MET   20   −34.972   −11.593   23.095   1.00   1.20   1SG   175       ATOM   175   C   MET   20   −33.091   −16.338   21.459   1.00   1.20   1SG   176       ATOM   176   O   MET   20   −32.182   −16.646   22.225   1.00   1.20   1SG   177       ATOM   177   N   LEU   21   −32.857   −15.748   20.274   1.00   1.29   1SG   178       ATOM   178   CA   LEU   21   −31.516   −15.410   19.901   1.00   1.29   1SG   179       ATOM   179   CB   LEU   21   −30.978   −16.218   18.709   1.00   1.29   1SG   180       ATOM   180   CG   LEU   21   −29.529   −15.853   18.328   1.00   1.29   1SG   181       ATOM   181   CD2   LEU   21   −29.130   −16.500   16.988   1.00   1.29   1SG   182       ATOM   182   CD1   LEU   21   −28.550   −16.179   19.460   1.00   1.29   1SG   183       ATOM   183   C   LEU   21   −31.525   −13.973   19.511   1.00   1.29   1SG   184       ATOM   184   O   LEU   21   −32.476   −13.500   18.893   1.00   1.29   1SG   185       ATOM   185   N   LEU   22   −30.465   −13.234   19.887   1.00   1.05   1SG   186       ATOM   186   CA   LEU   22   −30.418   −11.848   19.539   1.00   1.05   1SG   187       ATOM   187   CB   LEU   22   −30.222   −10.918   20.749   1.00   1.05   1SG   188       ATOM   188   CG   LEU   22   −31.386   −10.962   21.755   1.00   1.05   1SG   189       ATOM   189   CD2   LEU   22   −31.541   −12.361   22.373   1.00   1.05   1SG   190       ATOM   190   CD1   LEU   22   −32.687   −10.436   21.129   1.00   1.05   1SG   191       ATOM   191   C   LEU   22   −29.243   −11.655   18.642   1.00   1.05   1SG   192       ATOM   192   O   LEU   22   −28.174   −12.218   18.872   1.00   1.05   1SG   193       ATOM   193   N   ALA   23   −29.423   −10.859   17.572   1.00   0.74   1SG   194       ATOM   194   CA   ALA   23   −28.332   −10.608   16.681   1.00   0.74   1SG   195       ATOM   195   CB   ALA   23   −28.563   −11.142   15.257   1.00   0.74   1SG   196       ATOM   196   C   ALA   23   −28.185   −9.127   16.578   1.00   0.74   1SG   197       ATOM   197   O   ALA   23   −29.166   −8.405   16.411   1.00   0.74   1SG   198       ATOM   198   N   THR   24   −26.939   −8.634   15.701   1.00   0.71   1SG   199       ATOM   199   CA   THR   24   −26.714   −7.226   16.587   1.00   0.71   1SG   200       ATOM   200   CB   THR   24   −26.281   −6.579   17.869   1.00   0.71   1SG   201       ATOM   201   OG1   THR   24   −26.285   −5.166   17.732   1.00   0.71   1SG   202       ATOM   202   CG2   THR   24   −24.869   −7.077   18.221   1.00   0.71   1SG   203       ATOM   203   C   THR   24   −25.609   −7.042   15.602   1.00   0.71   1SG   204       ATOM   204   O   THR   24   −24.696   −7.862   15.521   1.00   0.71   1SG   205       ATOM   205   N   VAL   25   −25.673   −5.959   14.806   1.00   0.70   1SG   206       ATOM   206   CA   VAL   25   −24.637   −5.736   13.845   1.00   0.70   1SG   207       ATOM   207   CB   VAL   25   −25.097   −5.878   12.425   1.00   0.70   1SG   208       ATOM   208   CG1   VAL   25   −26.159   −4.801   12.146   1.00   0.70   1SG   209       ATOM   209   CG2   VAL   25   −23.867   −5.790   11.506   1.00   0.70   1SG   210       ATOM   210   C   VAL   25   −24.152   −4.335   14.014   1.00   0.70   1SG   211       ATOM   211   O   VAL   25   −24.895   −3.455   14.444   1.00   0.70   1SG   212       ATOM   212   N   ALA   26   −22.864   −4.104   13.698   1.00   0.85   1SG   213       ATOM   213   CA   ALA   26   −22.319   −2.784   13.795   1.00   0.85   1SG   214       ATOM   214   CB   ALA   26   −21.684   −2.478   15.163   1.00   0.85   1SG   215       ATOM   215   C   ALA   26   −21.234   −2.695   12.777   1.00   0.85   1SG   216       ATOM   216   O   ALA   26   −20.801   −3.706   12.229   1.00   0.85   1SG   217       ATOM   217   N   LEU   27   −20.782   −1.460   12.481   1.00   1.04   1SG   218       ATOM   218   CA   LEU   27   −19.717   −1.314   11.532   1.00   1.04   1SG   219       ATOM   219   CB   LEU   27   −20.075   −0.448   10.317   1.00   1.04   1SG   220       ATOM   220   CG   LEU   27   −18.910   −0.298   9.319   1.00   1.04   1SG   221       ATOM   221   CD2   LEU   27   −19.208   0.778   8.264   1.00   1.04   1SG   222       ATOM   222   CD1   LEU   27   −18.525   −1.656   8.702   1.00   1.04   1SG   223       ATOM   223   C   LEU   27   −18.605   −0.623   12.249   1.00   1.04   1SG   224       ATOM   224   O   LEU   27   −18.833   0.289   13.042   1.00   1.04   1SG   225       ATOM   225   N   LYS   28   −17.359   −1.065   12.004   1.00   0.95   1SG   226       ATOM   226   CA   LYS   28   −16.255   −0.434   12.655   1.00   0.95   1SG   227       ATOM   227   CB   LYS   28   −15.863   −1.144   13.964   1.00   0.95   1SG   228       ATOM   228   CG   LYS   28   −16.993   −1.114   14.998   1.00   0.95   1SG   229       ATOM   229   CD   LYS   28   −16.834   −2.113   16.147   1.00   0.95   1SG   230       ATOM   230   CE   LYS   28   −17.991   −2.072   17.150   1.00   0.95   1SG   231       ATOM   231   NZ   LYS   28   −17.785   −3.079   18.215   1.00   0.95   1SG   232       ATOM   232   C   LYS   28   −15.103   −0.505   11.710   1.00   0.95   1SG   233       ATOM   233   O   LYS   28   −14.434   −1.533   11.606   1.00   0.95   1SG   234       ATOM   234   N   LEU   29   −14.850   0.596   10.978   1.00   0.89   1SG   235       ATOM   235   CA   LEU   29   −13.764   0.565   10.053   1.00   0.89   1SG   236       ATOM   236   CB   LEU   29   −14.210   0.594   8.583   1.00   0.89   1SG   237       ATOM   237   CG   LEU   29   −15.049   −0.636   8.181   1.00   0.89   1SG   238       ATOM   238   CD2   LEU   29   −14.335   −1.944   8.539   1.00   0.89   1SG   239       ATOM   239   CD1   LEU   29   −15.474   −0.568   6.709   1.00   0.89   1SG   240       ATOM   240   C   LEU   29   −12.913   1.769   10.284   1.00   0.89   1SG   241       ATOM   241   O   LEU   29   −13.416   2.880   10.454   1.00   0.89   1SG   242       ATOM   242   N   SER   30   −11.584   1.554   10.320   1.00   0.79   1SG   243       ATOM   243   CA   SER   30   −10.646   2.624   10.477   1.00   0.79   1SG   244       ATOM   244   CB   SER   30   −9.707   2.449   11.682   1.00   0.79   1SG   245       ATOM   245   OG   SER   30   −8.713   3.462   11.682   1.00   0.79   1SG   246       ATOM   246   C   SER   30   −9.782   2.582   9.260   1.00   0.79   1SG   247       ATOM   247   O   SER   30   −9.157   1.562   8.978   1.00   0.79   1SG   248       ATOM   248   N   PHE   31   −9.718   3.688   8.494   1.00   0.71   1SG   249       ATOM   249   CA   PHE   31   −8.899   3.639   7.319   1.00   0.71   1SG   250       ATOM   250   CB   PHE   31   −9.682   3.737   5.995   1.00   0.71   1SG   251       ATOM   251   CG   PHE   31   −10.354   5.061   5.896   1.00   0.71   1SG   252       ATOM   252   CD1   PHE   31   −9.643   6.165   5.494   1.00   0.71   1SG   253       ATOM   253   CD2   PHE   31   −11.693   5.196   6.184   1.00   0.71   1SG   254       ATOM   254   CE1   PHE   31   −10.246   7.395   5.386   1.00   0.71   1SG   255       ATOM   255   CE2   PHE   31   −12.307   6.422   6.080   1.00   0.71   1SG   256       ATOM   256   CZ   PHE   31   −11.583   7.522   5.681   1.00   0.71   1SG   257       ATOM   257   C   PHE   31   −7.887   4.745   7.388   1.00   0.71   1SG   258       ATOM   258   O   PHE   31   −7.761   5.412   8.414   1.00   0.71   1SG   259       ATOM   259   N   ARG   32   −7.123   4.947   6.288   1.00   0.71   1SG   260       ATOM   260   CA   ARG   32   −6.048   5.907   6.285   1.00   0.71   1SG   261       ATOM   261   CB   ARG   32   −4.688   5.258   5.993   1.00   0.71   1SG   262       ATOM   262   CG   ARG   32   −4.344   4.135   6.973   1.00   0.71   1SG   263       ATOM   263   CD   ARG   32   −3.068   3.383   6.599   1.00   0.71   1SG   264       ATOM   264   NE   ARG   32   −1.921   4.246   6.989   1.00   0.71   1SG   265       ATOM   265   CZ   ARG   32   −0.753   4.186   6.286   1.00   0.71   1SG   266       ATOM   266   NH1   ARG   32   −0.642   3.357   5.207   1.00   0.71   1SG   267       ATOM   267   NH2   ARG   32   0.303   4.963   6.662   1.00   0.71   1SG   268       ATOM   268   C   ARG   32   −6.273   6.932   5.202   1.00   0.71   1SG   269       ATOM   269   O   ARG   32   −7.209   6.810   4.418   1.00   0.71   1SG   270       ATOM   270   N   LEU   33   −5.404   7.979   5.150   1.00   0.75   1SG   271       ATOM   271   CA   LEU   33   −5.494   9.082   4.210   1.00   0.75   1SG   272       ATOM   272   CB   LEU   33   −5.952   10.380   4.893   1.00   0.75   1SG   273       ATOM   273   CG   LEU   33   −6.028   11.581   3.941   1.00   0.75   1SG   274       ATOM   274   CD2   LEU   33   −6.241   12.896   4.707   1.00   0.75   1SG   275       ATOM   275   CD1   LEU   33   −7.083   11.341   2.859   1.00   0.75   1SG   276       ATOM   276   C   LEU   33   −4.125   9.368   3.616   1.00   0.75   1SG   277       ATOM   277   O   LEU   33   −3.133   8.867   4.141   1.00   0.75   1SG   278       ATOM   278   N   LYS   34   −4.028   10.163   2.499   1.00   0.98   1SG   279       ATOM   279   CA   LYS   34   −2.737   10.455   1.887   1.00   0.98   1SG   280       ATOM   280   CB   LYS   34   −2.043   9.154   1.409   1.00   0.98   1SG   281       ATOM   281   CG   LYS   34   −0.863   9.278   0.442   1.00   0.98   1SG   282       ATOM   282   CD   LYS   34   −1.251   9.534   −1.019   1.00   0.98   1SG   283       ATOM   283   CE   LYS   34   −0.051   9.652   −1.960   1.00   0.98   1SG   284       ATOM   284   NZ   LYS   34   −0.512   9.899   −3.343   1.00   0.98   1SG   285       ATOM   285   C   LYS   34   −2.850   11.426   0.722   1.00   0.98   1SG   286       ATOM   286   O   LYS   34   −3.945   11.707   0.239   1.00   0.98   1SG   287       ATOM   287   N   CYS   35   −1.697   11.997   0.262   1.00   1.08   1SG   288       ATOM   288   CA   CYS   35   −1.654   12.849   −0.911   1.00   1.08   1SG   289       ATOM   289   CB   CYS   35   −2.428   14.178   −0.834   1.00   1.08   1SG   290       ATOM   290   SG   CYS   35   −1.655   15.418   −1.935   1.00   1.08   1SG   291       ATOM   291   C   CYS   35   −0.263   13.239   −1.329   1.00   1.08   1SG   292       ATOM   292   O   CYS   35   0.214   12.824   −2.384   1.00   1.08   1SG   293       ATOM   293   N   ASP   36   0.440   14.017   −0.489   1.00   0.85   1SG   294       ATOM   294   CA   ASP   36   1.638   14.705   −0.888   1.00   0.85   1SG   295       ATOM   295   CB   ASP   36   2.339   15.353   0.320   1.00   0.85   1SG   296       ATOM   296   CG   ASP   36   3.527   16.178   −0.154   1.00   0.85   1SG   297       ATOM   297   OD1   ASP   36   3.687   16.338   −1.393   1.00   0.85   1SG   298       ATOM   298   OD2   ASP   36   4.292   16.658   0.724   1.00   0.85   1SG   299       ATOM   299   C   ASP   36   2.636   13.809   −1.546   1.00   0.85   1SG   300       ATOM   300   O   ASP   36   3.121   14.117   −2.635   1.00   0.85   1SG   301       ATOM   301   N   SER   37   2.968   12.664   −0.933   1.00   0.55   1SG   302       ATOM   302   CA   SER   37   4.026   11.867   −1.473   1.00   0.55   1SG   303       ATOM   303   CB   SER   37   4.981   11.325   −0.393   1.00   0.55   1SG   304       ATOM   304   OG   SER   37   6.012   10.547   −0.982   1.00   0.55   1SG   305       ATOM   305   C   SER   37   3.454   10.698   −2.194   1.00   0.55   1SG   306       ATOM   306   O   SER   37   2.663   9.935   −1.641   1.00   0.55   1SG   307       ATOM   307   N   ASP   38   3.850   10.545   −3.469   1.00   0.50   1SG   308       ATOM   308   CA   ASP   38   3.409   9.427   −4.245   1.00   0.50   1SG   309       ATOM   309   CB   ASP   38   3.875   9.487   −5.711   1.00   0.50   1SG   310       ATOM   310   CG   ASP   38   3.149   8.402   −6.491   1.00   0.50   1SG   311       ATOM   311   OD1   ASP   38   2.462   7.566   −5.847   1.00   0.50   1SG   312       ATOM   312   OD2   ASP   38   3.274   8.398   −7.745   1.00   0.50   1SG   313       ATOM   313   C   ASP   38   4.038   8.237   −3.613   1.00   0.50   1SG   314       ATOM   314   O   ASP   38   3.439   7.168   −3.521   1.00   0.50   1SG   315       ATOM   315   N   HIS   39   5.270   8.445   −3.117   1.00   0.68   1SG   316       ATOM   316   CA   HIS   39   6.095   7.451   −2.500   1.00   0.68   1SG   317       ATOM   317   ND1   HIS   39   9.227   6.426   −2.704   1.00   0.68   1SG   318       ATOM   318   CG   HIS   39   8.544   7.129   −1.736   1.00   0.68   1SG   319       ATOM   319   CB   HIS   39   7.421   8.081   −2.028   1.00   0.68   1SG   320       ATOM   320   NE2   HIS   39   10.192   5.932   −0.763   1.00   0.68   1SG   321       ATOM   321   CD2   HIS   39   9.144   6.812   −0.556   1.00   0.68   1SG   322       ATOM   322   CE1   HIS   39   10.202   5.729   −2.068   1.00   0.68   1SG   323       ATOM   323   C   HIS   39   5.346   6.937   −1.316   1.00   0.68   1SG   324       ATOM   324   O   HIS   39   5.386   5.750   −0.994   1.00   0.68   1SG   325       ATOM   325   N   LEU   40   4.627   7.838   −0.625   1.00   0.69   1SG   326       ATOM   326   CA   LEU   40   3.878   7.436   0.523   1.00   0.69   1SG   327       ATOM   327   CB   LEU   40   3.640   8.617   1.477   1.00   0.69   1SG   328       ATOM   328   CG   LEU   40   4.962   9.244   1.954   1.00   0.69   1SG   329       ATOM   329   CD2   LEU   40   5.905   8.176   2.529   1.00   0.69   1SG   330       ATOM   330   CD1   LEU   40   4.725   10.422   2.908   1.00   0.69   1SG   331       ATOM   331   C   LEU   40   2.562   6.932   0.030   1.00   0.69   1SG   332       ATOM   332   O   LEU   40   2.414   6.601   −1.143   1.00   0.69   1SG   333       ATOM   333   N   GLY   41   1.563   6.839   0.925   1.00   0.58   1SG   334       ATOM   334   CA   GLY   41   0.279   6.384   0.480   1.00   0.58   1SG   335       ATOM   335   C   GLY   41   0.058   5.015   1.027   1.00   0.58   1SG   336       ATOM   336   O   GLY   41   0.957   4.403   1.603   1.00   0.58   1SG   337       ATOM   337   N   LEU   42   −1.171   4.503   0.847   1.00   0.76   1SG   338       ATOM   338   CA   LEU   42   −1.520   3.213   1.357   1.00   0.76   1SG   339       ATOM   339   CB   LEU   42   −2.978   2.830   1.055   1.00   0.76   1SG   340       ATOM   340   CG   LEU   42   −4.005   3.751   1.742   1.00   0.76   1SG   341       ATOM   341   CD2   LEU   42   −3.880   5.203   1.252   1.00   0.76   1SG   342       ATOM   342   CD1   LEU   42   −3.926   3.626   3.272   1.00   0.76   1SG   343       ATOM   343   C   LEU   42   −0.640   2.202   0.707   1.00   0.76   1SG   344       ATOM   344   O   LEU   42   0.021   1.419   1.382   1.00   0.76   1SG   345       ATOM   345   N   GLU   43   −0.586   2.194   −0.636   1.00   1.04   1SG   346       ATOM   346   CA   GLU   43   0.252   1.221   −1.273   1.00   1.04   1SG   347       ATOM   347   CB   GLU   43   −0.499   0.320   −2.270   1.00   1.04   1SG   348       ATOM   348   CG   GLU   43   0.399   −0.718   −2.951   1.00   1.04   1SG   349       ATOM   349   CD   GLU   43   0.653   −1.837   −1.959   1.00   1.04   1SG   350       ATOM   350   OE1   GLU   43   −0.279   −2.130   −1.164   1.00   1.04   1SG   351       ATOM   351   OE2   GLU   43   1.775   −2.410   −1.974   1.00   1.04   1SG   352       ATOM   352   C   GLU   43   1.279   1.947   −2.064   1.00   1.04   1SG   353       ATOM   353   O   GLU   43   1.038   2.331   −3.207   1.00   1.04   1SG   354       ATOM   354   N   SER   44   2.471   2.171   −1.475   1.00   1.17   1SG   355       ATOM   355   CA   SER   44   3.462   2.812   −2.273   1.00   1.17   1SG   356       ATOM   356   CB   SER   44   3.347   4.336   −2.364   1.00   1.17   1SG   357       ATOM   357   OG   SER   44   4.402   4.807   −3.189   1.00   1.17   1SG   358       ATOM   358   C   SER   44   4.815   2.542   −1.708   1.00   1.17   1SG   359       ATOM   359   O   SER   44   5.642   1.908   −2.359   1.00   1.17   1SG   360       ATOM   360   N   ARG   45   5.094   3.023   −0.483   1.00   1.38   1SG   361       ATOM   361   CA   ARG   45   6.448   2.809   −0.042   1.00   1.38   1SG   362       ATOM   362   CB   ARG   45   7.411   3.823   −0.666   1.00   1.38   1SG   363       ATOM   363   CG   ARG   45   8.887   3.436   −0.573   1.00   1.38   1SG   364       ATOM   364   CD   ARG   45   9.310   2.382   −1.598   1.00   1.38   1SG   365       ATOM   365   NE   ARG   45   10.800   2.350   −1.610   1.00   1.38   1SG   366       ATOM   366   CZ   ARG   45   11.477   1.568   −0.721   1.00   1.38   1SG   367       ATOM   367   NH1   ARG   45   10.788   0.786   0.157   1.00   1.38   1SG   368       ATOM   368   NH2   ARG   45   12.841   1.568   −0.713   1.00   1.38   1SG   369       ATOM   369   C   ARG   45   6.523   2.976   1.430   1.00   1.38   1SG   370       ATOM   370   O   ARG   45   5.767   2.374   2.194   1.00   1.38   1SG   371       ATOM   371   N   GLU   46   7.491   3.822   1.857   1.00   1.32   1SG   372       ATOM   372   CA   GLU   46   7.785   4.130   3.217   1.00   1.32   1SG   373       ATOM   373   CB   GLU   46   6.747   5.054   3.895   1.00   1.32   1SG   374       ATOM   374   CG   GLU   46   5.352   4.454   4.038   1.00   1.32   1SG   375       ATOM   375   CD   GLU   46   4.545   4.758   2.785   1.00   1.32   1SG   376       ATOM   376   OE1   GLU   46   5.129   5.319   1.821   1.00   1.32   1SG   377       ATOM   377   OE2   GLU   46   3.331   4.420   2.771   1.00   1.32   1SG   378       ATOM   378   C   GLU   46   7.875   2.888   4.027   1.00   1.32   1SG   379       ATOM   379   O   GLU   46   7.747   2.916   5.254   1.00   1.32   1SG   380       ATOM   380   N   SER   47   8.137   1.733   3.379   1.00   0.94   1SG   381       ATOM   381   CA   SER   47   8.253   0.506   4.094   1.00   0.94   1SG   382       ATOM   382   CB   SER   47   7.092   −0.471   3.847   1.00   0.94   1SG   383       ATOM   383   OG   SER   47   7.094   −0.894   2.494   1.00   0.94   1SG   384       ATOM   384   C   SER   47   9.494   −0.169   3.610   1.00   0.94   1SG   385       ATOM   385   O   SER   47   10.152   0.318   2.695   1.00   0.94   1SG   386       ATOM   386   N   GLN   48   9.856   −1.294   4.243   1.00   0.80   1SG   387       ATOM   387   CA   GLN   48   11.008   −2.015   3.798   1.00   0.80   1SG   388       ATOM   388   CB   GLN   48   11.377   −3.214   4.696   1.00   0.80   1SG   389       ATOM   389   CG   GLN   48   11.919   −2.833   6.076   1.00   0.80   1SG   390       ATOM   390   CD   GLN   48   10.756   −2.469   6.988   1.00   0.80   1SG   391       ATOM   391   OE1   GLN   48   10.125   −1.423   6.847   1.00   0.80   1SG   392       ATOM   392   NE2   GLN   48   10.465   −3.363   7.971   1.00   0.80   1SG   393       ATOM   393   C   GLN   48   10.679   −2.563   2.449   1.00   0.80   1SG   394       ATOM   394   O   GLN   48   11.500   −2.537   1.533   1.00   0.80   1SG   395       ATOM   395   N   SER   49   9.436   −3.054   2.291   1.00   0.77   1SG   396       ATOM   396   CA   SER   49   9.028   −3.633   1.047   1.00   0.77   1SG   397       ATOM   397   CB   SER   49   7.599   −4.206   1.070   1.00   0.77   1SG   398       ATOM   398   OG   SER   49   7.526   −5.289   1.986   1.00   0.77   1SG   399       ATOM   399   C   SER   49   9.086   −2.576   −0.001   1.00   0.77   1SG   400       ATOM   400   O   SER   49   9.267   −1.396   0.295   1.00   0.77   1SG   401       ATOM   401   N   GLN   50   8.951   −2.999   −1.273   1.00   0.67   1SG   402       ATOM   402   CA   GLN   50   9.010   −2.089   −2.378   1.00   0.67   1SG   403       ATOM   403   CB   GLN   50   8.938   −2.815   −3.735   1.00   0.67   1SG   404       ATOM   404   CG   GLN   50   7.635   −3.586   −3.948   1.00   0.67   1SG   405       ATOM   405   CD   GLN   50   7.692   −4.251   −5.317   1.00   0.67   1SG   406       ATOM   406   OE1   GLN   50   8.635   −4.049   −6.081   1.00   0.67   1SG   407       ATOM   407   NE2   GLN   50   6.649   −5.060   −5.644   1.00   0.67   1SG   408       ATOM   408   C   GLN   50   7.867   −1.139   −2.290   1.00   0.67   1SG   409       ATOM   409   O   GLN   50   8.047   0.074   −2.397   1.00   0.67   1SG   410       ATOM   410   N   TYR   51   6.645   −1.662   −2.066   1.00   0.56   1SG   411       ATOM   411   CA   TYR   51   5.499   −0.795   −2.001   1.00   0.56   1SG   412       ATOM   412   CB   TYR   51   4.274   −1.334   −2.751   1.00   0.56   1SG   413       ATOM   413   CG   TYR   51   4.603   −1.334   −4.203   1.00   0.56   1SG   414       ATOM   414   CD1   TYR   51   4.471   −0.184   −4.950   1.00   0.56   1SG   415       ATOM   415   CD2   TYR   51   5.045   −2.480   −4.825   1.00   0.56   1SG   416       ATOM   416   CE1   TYR   51   4.773   −0.177   −6.291   1.00   0.56   1SG   417       ATOM   417   CE2   TYR   51   5.353   −2.480   −6.165   1.00   0.56   1SG   418       ATOM   418   CZ   TYR   51   5.222   −1.327   −6.898   1.00   0.56   1SG   419       ATOM   419   OH   TYR   51   5.529   −1.323   −8.276   1.00   0.56   1SG   420       ATOM   420   C   TYR   51   5.132   −0.641   −0.565   1.00   0.56   1SG   421       ATOM   421   O   TYR   51   5.762   −1.233   0.310   1.00   0.56   1SG   422       ATOM   422   N   CYS   52   4.114   0.203   −0.279   1.00   0.53   1SG   423       ATOM   423   CA   CYS   52   3.690   0.356   1.070   1.00   0.53   1SG   424       ATOM   424   CB   CYS   52   2.794   1.583   1.315   1.00   0.53   1SG   425       ATOM   425   SG   CYS   52   2.315   1.747   3.061   1.00   0.53   1SG   426       ATOM   426   C   CYS   52   2.882   −0.867   1.338   1.00   0.53   1SG   427       ATOM   427   O   CYS   52   1.652   −0.851   1.292   1.00   0.53   1SG   428       ATOM   428   N   ARG   53   3.607   −1.967   1.589   1.00   0.47   1SG   429       ATOM   429   CA   ARG   53   3.099   −3.266   1.895   1.00   0.47   1SG   430       ATOM   430   CB   ARG   53   4.187   −4.355   1.857   1.00   0.47   1SG   431       ATOM   431   CG   ARG   53   3.658   −5.764   2.129   1.00   0.47   1SG   432       ATOM   432   CD   ARG   53   4.743   −6.840   2.102   1.00   0.47   1SG   433       ATOM   433   NE   ARG   53   4.083   −8.146   2.378   1.00   0.47   1SG   434       ATOM   434   CZ   ARG   53   4.841   −9.254   2.621   1.00   0.47   1SG   435       ATOM   435   NH1   ARG   53   6.202   −9.161   2.627   1.00   0.47   1SG   436       ATOM   436   NH2   ARG   53   4.236   −10.456   2.851   1.00   0.47   1SG   437       ATOM   437   C   ARG   53   2.505   −3.270   3.261   1.00   0.47   1SG   438       ATOM   438   O   ARG   53   1.587   −4.037   3.542   1.00   0.47   1SG   439       ATOM   439   N   ASN   54   3.024   −2.410   4.147   1.00   0.47   1SG   440       ATOM   440   CA   ASN   54   2.581   −2.431   5.512   1.00   0.47   1SG   441       ATOM   441   CB   ASN   54   3.236   −1.369   6.394   1.00   0.47   1SG   442       ATOM   442   CG   ASN   54   4.689   −1.774   6.582   1.00   0.47   1SG   443       ATOM   443   OD1   ASN   54   5.441   −1.934   5.621   1.00   0.47   1SG   444       ATOM   444   ND2   ASN   54   5.094   −1.950   7.868   1.00   0.47   1SG   445       ATOM   445   C   ASN   54   1.106   −2.214   5.546   1.00   0.47   1SG   446       ATOM   446   O   ASN   54   0.413   −2.798   6.379   1.00   0.47   1SG   447       ATOM   447   N   ILE   55   0.584   −1.377   4.633   1.00   0.61   1SG   448       ATOM   448   CA   ILE   55   −0.823   −1.122   4.628   1.00   0.61   1SG   449       ATOM   449   CB   ILE   55   −1.242   −0.214   3.501   1.00   0.61   1SG   450       ATOM   450   CG2   ILE   55   −1.061   −0.973   2.174   1.00   0.61   1SG   451       ATOM   451   CG1   ILE   55   −2.669   0.333   3.703   1.00   0.61   1SG   452       ATOM   452   CD1   ILE   55   −3.768   −0.726   3.627   1.00   0.61   1SG   453       ATOM   453   C   ILE   55   −1.520   −2.441   4.474   1.00   0.61   1SG   454       ATOM   454   O   ILE   55   −2.547   −2.683   5.103   1.00   0.61   1SG   455       ATOM   455   N   LEU   56   −0.932   −3.354   3.681   1.00   0.51   1SG   456       ATOM   456   CA   LEU   56   −1.510   −4.634   3.396   1.00   0.51   1SG   457       ATOM   457   CB   LEU   56   −0.649   −5.499   2.459   1.00   0.51   1SG   458       ATOM   458   CG   LEU   56   −0.488   −4.907   1.049   1.00   0.51   1SG   459       ATOM   459   CD2   LEU   56   0.138   −5.926   0.083   1.00   0.51   1SG   460       ATOM   460   CD1   LEU   56   0.279   −3.576   1.100   1.00   0.51   1SG   461       ATOM   461   C   LEU   56   −1.663   −5.401   4.669   1.00   0.51   1SG   462       ATOM   462   O   LEU   56   −2.607   −6.176   4.813   1.00   0.51   1SG   463       ATOM   463   N   TYR   57   −0.742   −5.198   5.630   1.00   0.40   1SG   464       ATOM   464   CA   TYR   57   −0.773   −5.925   6.869   1.00   0.40   1SG   465       ATOM   465   CB   TYR   57   0.257   −5.433   7.902   1.00   0.40   1SG   466       ATOM   466   CG   TYR   57   1.604   −5.889   7.457   1.00   0.40   1SG   467       ATOM   467   CD1   TYR   57   2.303   −5.199   6.494   1.00   0.40   1SG   468       ATOM   468   CD2   TYR   57   2.169   −7.013   8.016   1.00   0.40   1SG   469       ATOM   469   CE1   TYR   57   3.547   −5.627   6.091   1.00   0.40   1SG   470       ATOM   470   CE2   TYR   57   3.411   −7.444   7.617   1.00   0.40   1SG   471       ATOM   471   CZ   TYR   57   4.102   −6.751   6.653   1.00   0.40   1SG   472       ATOM   472   OH   TYR   57   5.376   −7.194   6.242   1.00   0.40   1SG   473       ATOM   473   C   TYR   57   −2.126   −5.776   7.481   1.00   0.40   1SG   474       ATOM   474   O   TYR   57   −2.590   −6.666   8.192   1.00   0.40   1SG   475       ATOM   475   N   ASN   58   −2.796   −4.642   7.215   1.00   0.69   1SG   476       ATOM   476   CA   ASN   58   −4.098   −4.423   7.773   1.00   0.69   1SG   477       ATOM   477   CB   ASN   58   −4.792   −3.152   7.246   1.00   0.69   1SG   478       ATOM   478   CG   ASN   58   −5.155   −3.346   5.772   1.00   0.69   1SG   479       ATOM   479   OD1   ASN   58   −4.596   −4.172   5.052   1.00   0.69   1SG   480       ATOM   480   ND2   ASN   58   −6.145   −2.542   5.299   1.00   0.69   1SG   481       ATOM   481   C   ASN   58   −4.968   −5.569   7.376   1.00   0.69   1SG   482       ATOM   482   O   ASN   58   −4.652   −6.309   6.445   1.00   0.69   1SG   483       ATOM   483   N   PHE   59   −6.083   −5.765   8.104   1.00   0.93   1SG   484       ATOM   484   CA   PHE   59   −6.993   −6.798   7.717   1.00   0.93   1SG   485       ATOM   485   CB   PHE   59   −7.300   −7.835   8.821   1.00   0.93   1SG   486       ATOM   486   CG   PHE   59   −7.813   −7.183   10.061   1.00   0.93   1SG   487       ATOM   487   CD1   PHE   59   −6.937   −6.596   10.945   1.00   0.93   1SG   488       ATOM   488   CD2   PHE   59   −9.157   −7.176   10.356   1.00   0.93   1SG   489       ATOM   489   CE1   PHE   59   −7.391   −6.003   12.100   1.00   0.93   1SG   490       ATOM   490   CE2   PHE   59   −9.621   −6.586   11.507   1.00   0.93   1SG   491       ATOM   491   CZ   PHE   59   −8.737   −6.002   12.382   1.00   0.93   1SG   492       ATOM   492   C   PHE   59   −8.251   −6.146   7.235   1.00   0.93   1SG   493       ATOM   493   O   PHE   59   −8.207   −5.131   6.543   1.00   0.93   1SG   494       ATOM   494   N   LEU   60   −9.413   −6.730   7.580   1.00   0.81   1SG   495       ATOM   495   CA   LEU   60   −10.688   −6.241   7.141   1.00   0.81   1SG   496       ATOM   496   CB   LEU   60   −11.853   −7.121   7.625   1.00   0.81   1SG   497       ATOM   497   CG   LEU   60   −11.761   −8.594   7.188   1.00   0.81   1SG   498       ATOM   498   CD2   LEU   60   −13.092   −9.322   7.429   1.00   0.81   1SG   499       ATOM   499   CD1   LEU   60   −10.564   −9.303   7.845   1.00   0.81   1SG   500       ATOM   500   C   LEU   60   −10.922   −4.889   7.730   1.00   0.81   1SG   501       ATOM   501   O   LEU   60   −11.477   −3.996   7.092   1.00   0.81   1SG   502       ATOM   502   N   LYS   61   −10.461   −4.696   8.973   1.00   0.65   1SG   503       ATOM   503   CA   LYS   61   −10.774   −3.505   9.696   1.00   0.65   1SG   504       ATOM   504   CB   LYS   61   −10.150   −3.477   11.103   1.00   0.65   1SG   505       ATOM   505   CG   LYS   61   −8.630   −3.340   11.120   1.00   0.65   1SG   506       ATOM   506   CD   LYS   61   −8.051   −3.121   12.520   1.00   0.65   1SG   507       ATOM   507   CE   LYS   61   −8.870   −2.158   13.381   1.00   0.65   1SG   508       ATOM   508   NZ   LYS   61   −10.025   −2.873   13.972   1.00   0.65   1SG   509       ATOM   509   C   LYS   61   −10.350   −2.285   8.941   1.00   0.65   1SG   510       ATOM   510   O   LYS   61   −11.006   −1.253   9.060   1.00   0.65   1SG   511       ATOM   511   N   LEU   62   −9.258   −2.338   8.149   1.00   0.64   1SG   512       ATOM   512   CA   LEU   62   −8.865   −1.123   7.486   1.00   0.64   1SG   513       ATOM   513   CB   LEU   62   −7.344   −0.889   7.407   1.00   0.64   1SG   514       ATOM   514   CG   LEU   62   −6.609   −0.794   8.754   1.00   0.64   1SG   515       ATOM   515   CD2   LEU   62   −5.236   −0.125   8.585   1.00   0.64   1SG   516       ATOM   516   CD1   LEU   62   −6.519   −2.161   9.444   1.00   0.64   1SG   517       ATOM   517   C   LEU   62   −9.300   −1.142   6.054   1.00   0.64   1SG   518       ATOM   518   O   LEU   62   −8.821   −1.950   5.260   1.00   0.64   1SG   519       ATOM   519   N   PRO   63   −10.211   −0.276   5.700   1.00   0.60   1SG   520       ATOM   520   CA   PRO   63   −10.519   −0.144   4.305   1.00   0.60   1SG   521       ATOM   521   CD   PRO   63   −11.392   −0.085   6.527   1.00   0.60   1SG   522       ATOM   522   CB   PRO   63   −11.931   0.420   4.228   1.00   0.60   1SG   523       ATOM   523   CG   PRO   63   −12.576   −0.003   5.555   1.00   0.60   1SG   524       ATOM   524   C   PRO   63   −9.488   0.801   3.788   1.00   0.60   1SG   525       ATOM   525   O   PRO   63   −8.878   1.497   4.598   1.00   0.60   1SG   526       ATOM   526   N   ALA   64   −9.246   0.849   2.467   1.00   0.40   1SG   527       ATOM   527   CA   ALA   64   −8.254   1.781   2.028   1.00   0.40   1SG   528       ATOM   528   CB   ALA   64   −7.192   1.156   1.109   1.00   0.40   1SG   529       ATOM   529   C   ALA   64   −8.950   2.842   1.242   1.00   0.40   1SG   530       ATOM   530   O   ALA   64   −9.348   2.623   0.099   1.00   0.40   1SG   531       ATOM   531   N   LYS   65   −9.126   4.027   1.853   1.00   0.51   1SG   532       ATOM   532   CA   LYS   65   −9.733   5.121   1.156   1.00   0.51   1SG   533       ATOM   533   CB   LYS   65   −10.958   5.729   1.870   1.00   0.51   1SG   534       ATOM   534   CG   LYS   65   −12.292   5.032   1.586   1.00   0.51   1SG   535       ATOM   535   CD   LYS   65   −12.436   3.612   2.136   1.00   0.51   1SG   536       ATOM   536   CE   LYS   65   −13.799   2.997   1.805   1.00   0.51   1SG   537       ATOM   537   NZ   LYS   65   −13.895   1.623   2.338   1.00   0.51   1SG   538       ATOM   538   C   LYS   65   −8.703   6.192   1.083   1.00   0.51   1SG   539       ATOM   539   O   LYS   65   −8.231   6.683   2.104   1.00   0.51   1SG   540       ATOM   540   N   ARG   66   −8.315   6.589   −0.137   1.00   0.72   1SG   541       ATOM   541   CA   ARG   66   −7.321   7.611   −0.220   1.00   0.72   1SG   542       ATOM   542   CB   ARG   66   −6.212   7.295   −1.242   1.00   0.72   1SG   543       ATOM   543   CG   ARG   66   −5.136   8.378   −1.350   1.00   0.72   1SG   544       ATOM   544   CD   ARG   66   −4.009   8.017   −2.319   1.00   0.72   1SG   545       ATOM   545   NE   ARG   66   −3.263   6.871   −1.725   1.00   0.72   1SG   546       ATOM   546   CZ   ARG   66   −2.820   5.855   −2.521   1.00   0.72   1SG   547       ATOM   547   NH1   ARG   66   −3.078   5.877   −3.862   1.00   0.72   1SG   548       ATOM   548   NH2   ARG   66   −2.120   4.818   −1.975   1.00   0.72   1SG   549       ATOM   549   C   ARG   66   −7.992   8.872   −0.657   1.00   0.72   1SG   550       ATOM   550   O   ARG   66   −8.517   8.949   −1.766   1.00   0.72   1SG   551       ATOM   551   N   SER   67   −8.014   9.893   0.227   1.00   0.64   1SG   552       ATOM   552   CA   SER   67   −8.534   11.173   −0.156   1.00   0.64   1SG   553       ATOM   553   CB   SER   67   −9.253   11.945   0.961   1.00   0.64   1SG   554       ATOM   554   OG   SER   67   −10.453   11.282   1.324   1.00   0.64   1SG   555       ATOM   555   C   SER   67   −7.323   11.949   −0.509   1.00   0.64   1SG   556       ATOM   556   O   SER   67   −6.441   12.154   0.322   1.00   0.64   1SG   557       ATOM   557   N   ILE   68   −7.241   12.404   −1.765   1.00   0.58   1SG   558       ATOM   558   CA   ILE   68   −6.010   13.016   −2.143   1.00   0.58   1SG   559       ATOM   559   CB   ILE   68   −5.370   12.311   −3.302   1.00   0.58   1SG   560       ATOM   560   CG2   ILE   68   −6.286   12.489   −4.525   1.00   0.58   1SG   561       ATOM   561   CG1   ILE   68   −3.934   12.793   −3.520   1.00   0.58   1SG   562       ATOM   562   CD1   ILE   68   −3.147   11.922   −4.499   1.00   0.58   1SG   563       ATOM   563   C   ILE   68   −6.257   14.417   −2.572   1.00   0.58   1SG   564       ATOM   564   O   ILE   68   −7.251   14.712   −3.231   1.00   0.58   1SG   565       ATOM   565   N   ASN   69   −5.353   15.329   −2.164   1.00   0.86   1SG   566       ATOM   566   CA   ASN   69   −5.415   16.668   −2.661   1.00   0.86   1SG   567       ATOM   567   CB   ASN   69   −5.274   17.767   −1.579   1.00   0.86   1SG   568       ATOM   568   CG   ASN   69   −3.970   17.637   −0.801   1.00   0.86   1SG   569       ATOM   569   OD1   ASN   69   −3.640   16.573   −0.284   1.00   0.86   1SG   570       ATOM   570   ND2   ASN   69   −3.207   18.759   −0.712   1.00   0.86   1SG   571       ATOM   571   C   ASN   69   −4.276   16.784   −3.620   1.00   0.86   1SG   572       ATOM   572   O   ASN   69   −3.395   17.627   −3.472   1.00   0.86   1SG   573       ATOM   573   N   CYS   70   −4.267   15.915   −4.647   1.00   1.19   1SG   574       ATOM   574   CA   CYS   70   −3.202   15.945   −5.601   1.00   1.19   1SG   575       ATOM   575   CB   CYS   70   −1.817   15.934   −4.942   1.00   1.19   1SG   576       ATOM   576   SG   CYS   70   −1.505   14.566   −3.784   1.00   1.19   1SG   577       ATOM   577   C   CYS   70   −3.347   14.746   −6.487   1.00   1.19   1SG   578       ATOM   578   O   CYS   70   −4.438   14.196   −6.622   1.00   1.19   1SG   579       ATOM   579   N   SER   71   −2.248   14.321   −7.143   1.00   1.04   1SG   580       ATOM   580   CA   SER   71   −2.335   13.189   −8.024   1.00   1.04   1SG   581       ATOM   581   CB   SER   71   −1.805   13.466   −9.442   1.00   1.04   1SG   582       ATOM   582   OG   SER   71   −2.610   14.443   −10.085   1.00   1.04   1SG   583       ATOM   583   C   SER   71   −1.515   12.070   −7.455   1.00   1.04   1SG   584       ATOM   584   O   SER   71   −0.775   12.254   −6.490   1.00   1.04   1SG   585       ATOM   585   N   GLY   72   −1.644   10.862   −8.049   1.00   0.81   1SG   586       ATOM   586   CA   GLY   72   −0.919   9.705   −7.599   1.00   0.81   1SG   587       ATOM   587   C   GLY   72   −1.941   8.681   −7.228   1.00   0.81   1SG   588       ATOM   588   O   GLY   72   −2.429   8.652   −6.100   1.00   0.81   1SG   589       ATOM   589   N   VAL   73   −2.279   7.791   −8.179   1.00   0.91   1SG   590       ATOM   590   CA   VAL   73   −3.310   6.825   −7.938   1.00   0.91   1SG   591       ATOM   591   CB   VAL   73   −3.938   6.307   −9.199   1.00   0.91   1SG   592       ATOM   592   CG1   VAL   73   −4.626   7.477   −9.923   1.00   0.91   1SG   593       ATOM   593   CG2   VAL   73   −2.852   5.609   −10.035   1.00   0.91   1SG   594       ATOM   594   C   VAL   73   −2.728   5.660   −7.223   1.00   0.91   1SG   595       ATOM   595   O   VAL   73   −1.808   5.789   −6.419   1.00   0.91   1SG   596       ATOM   596   N   THR   74   −3.294   4.470   −7.485   1.00   0.86   1SG   597       ATOM   597   CA   THR   74   −2.807   3.297   −6.838   1.00   0.86   1SG   598       ATOM   598   CB   THR   74   −3.660   2.870   −5.678   1.00   0.86   1SG   599       ATOM   599   OG1   THR   74   −2.998   1.877   −4.908   1.00   0.86   1SG   600       ATOM   600   CG2   THR   74   −4.992   2.326   −6.223   1.00   0.86   1SG   601       ATOM   601   C   THR   74   −2.843   2.205   −7.848   1.00   0.86   1SG   602       ATOM   602   O   THR   74   −2.998   2.452   −9.043   1.00   0.86   1SG   603       ATOM   603   N   ARG   75   −2.687   0.954   −7.383   1.00   0.52   1SG   604       ATOM   604   CA   ARG   75   −2.731   −0.154   −8.282   1.00   0.52   1SG   605       ATOM   605   CB   ARG   75   −2.642   −1.507   −7.560   1.00   0.52   1SG   606       ATOM   606   CG   ARG   75   −1.305   −1.757   −6.863   1.00   0.52   1SG   607       ATOM   607   CD   ARG   75   −1.271   −3.079   −6.093   1.00   0.52   1SG   608       ATOM   608   NE   ARG   75   0.074   −3.204   −5.465   1.00   0.52   1SG   609       ATOM   609   CZ   ARG   75   1.081   −3.829   −6.142   1.00   0.52   1SG   610       ATOM   610   NH1   ARG   75   0.851   −4.330   −7.390   1.00   0.52   1SG   611       ATOM   611   NH2   ARG   75   2.315   −3.952   −5.573   1.00   0.52   1SG   612       ATOM   612   C   ARG   75   −4.069   −0.098   −8.933   1.00   0.52   1SG   613       ATOM   613   O   ARG   75   −4.180   −0.214   −10.152   1.00   0.52   1SG   614       ATOM   614   N   GLY   76   −5.129   0.109   −8.125   1.00   0.35   1SG   615       ATOM   615   CA   GLY   76   −6.431   0.183   −8.711   1.00   0.35   1SG   616       ATOM   616   C   GLY   76   −7.454   −0.163   −7.676   1.00   0.35   1SG   617       ATOM   617   O   GLY   76   −7.839   0.668   −6.856   1.00   0.35   1SG   618       ATOM   618   N   ASP   77   −7.920   −1.425   −7.711   1.00   0.46   1SG   619       ATOM   619   CA   ASP   77   −8.965   −1.920   −6.862   1.00   0.46   1SG   620       ATOM   620   CB   ASP   77   −9.389   −3.358   −7.214   1.00   0.46   1SG   621       ATOM   621   CG   ASP   77   −8.202   −4.296   −7.030   1.00   0.46   1SG   622       ATOM   622   OD1   ASP   77   −7.039   −3.826   −7.149   1.00   0.46   1SG   623       ATOM   623   OD2   ASP   77   −8.447   −5.504   −6.771   1.00   0.46   1SG   624       ATOM   624   C   ASP   77   −8.549   −1.905   −5.426   1.00   0.46   1SG   625       ATOM   625   O   ASP   77   −9.369   −1.656   −4.544   1.00   0.46   1SG   626       ATOM   626   N   GLN   78   −7.259   −2.151   −5.144   1.00   0.55   1SG   627       ATOM   627   CA   GLN   78   −6.827   −2.270   −3.782   1.00   0.55   1SG   628       ATOM   628   CB   GLN   78   −5.312   −2.498   −3.658   1.00   0.55   1SG   629       ATOM   629   CG   GLN   78   −4.832   −2.633   −2.213   1.00   0.55   1SG   630       ATOM   630   CD   GLN   78   −3.327   −2.854   −2.239   1.00   0.55   1SG   631       ATOM   631   OE1   GLN   78   −2.690   −2.771   −3.287   1.00   0.55   1SG   632       ATOM   632   NE2   GLN   78   −2.738   −3.148   −1.049   1.00   0.55   1SG   633       ATOM   633   C   GLN   78   −7.160   −1.013   −3.046   1.00   0.55   1SG   634       ATOM   634   O   GLN   78   −7.632   −1.064   −1.910   1.00   0.55   1SG   635       ATOM   635   N   GLU   79   −6.937   0.154   −3.676   1.00   0.49   1SG   636       ATOM   636   CA   GLU   79   −7.184   1.394   −3.002   1.00   0.49   1SG   637       ATOM   637   CB   GLU   79   −6.025   2.394   −3.172   1.00   0.49   1SG   638       ATOM   638   CG   GLU   79   −6.243   3.734   −2.470   1.00   0.49   1SG   639       ATOM   639   CD   GLU   79   −5.911   3.550   −0.997   1.00   0.49   1SG   640       ATOM   640   OE1   GLU   79   −5.467   2.431   −0.627   1.00   0.49   1SG   641       ATOM   641   OE2   GLU   79   −6.094   4.527   −0.224   1.00   0.49   1SG   642       ATOM   642   C   GLU   79   −8.395   2.034   −3.603   1.00   0.49   1SG   643       ATOM   643   O   GLU   79   −8.730   1.800   −4.763   1.00   0.49   1SG   644       ATOM   644   N   ALA   80   −9.108   2.841   −2.793   1.00   0.38   1SG   645       ATOM   645   CA   ALA   80   −10.231   3.579   −3.289   1.00   0.38   1SG   646       ATOM   646   CB   ALA   80   −11.467   3.525   −2.372   1.00   0.38   1SG   647       ATOM   647   C   ALA   80   −9.764   4.994   −3.327   1.00   0.38   1SG   648       ATOM   648   O   ALA   80   −9.334   5.535   −2.310   1.00   0.38   1SG   649       ATOM   649   N   VAL   81   −9.818   5.639   −4.507   1.00   0.41   1SG   650       ATOM   650   CA   VAL   81   −9.281   6.963   −4.546   1.00   0.41   1SG   651       ATOM   651   CB   VAL   81   −8.235   7.155   −5.605   1.00   0.41   1SG   652       ATOM   652   CG1   VAL   81   −8.885   6.951   −6.983   1.00   0.41   1SG   653       ATOM   653   CG2   VAL   81   −7.604   8.545   −5.416   1.00   0.41   1SG   654       ATOM   654   C   VAL   81   −10.365   7.951   −4.810   1.00   0.41   1SG   655       ATOM   655   O   VAL   81   −11.174   7.794   −5.723   1.00   0.41   1SG   656       ATOM   656   N   LEU   82   −10.407   9.003   −3.971   1.00   0.47   1SG   657       ATOM   657   CA   LEU   82   −11.329   10.078   −4.164   1.00   0.47   1SG   658       ATOM   658   CB   LEU   82   −12.404   10.183   −3.069   1.00   0.47   1SG   659       ATOM   659   CG   LEU   82   −13.319   8.945   −3.008   1.00   0.47   1SG   660       ATOM   660   CD2   LEU   82   −14.580   9.214   −2.172   1.00   0.47   1SG   661       ATOM   661   CD1   LEU   82   −12.544   7.700   −2.546   1.00   0.47   1SG   662       ATOM   662   C   LEU   82   −10.487   11.309   −4.116   1.00   0.47   1SG   663       ATOM   663   O   LEU   82   −9.598   11.426   −3.273   1.00   0.47   1SG   664       ATOM   664   N   GLN   83   −10.724   12.263   −5.032   1.00   0.44   1SG   665       ATOM   665   CA   GLN   83   −9.872   13.413   −5.024   1.00   0.44   1SG   666       ATOM   666   CB   GLN   83   −9.205   13.715   −6.376   1.00   0.44   1SG   667       ATOM   667   CG   GLN   83   −8.305   14.952   −6.325   1.00   0.44   1SG   668       ATOM   668   CD   GLN   83   −7.806   15.251   −7.731   1.00   0.44   1SG   669       ATOM   669   OE1   GLN   83   −7.449   14.350   −8.487   1.00   0.44   1SG   670       ATOM   670   NE2   GLN   83   −7.788   16.562   −8.097   1.00   0.44   1SG   671       ATOM   671   C   GLN   83   −10.676   14.616   −4.692   1.00   0.44   1SG   672       ATOM   672   O   GLN   83   −11.814   14.769   −5.133   1.00   0.44   1SG   673       ATOM   673   N   ALA   84   −10.088   15.505   −3.873   1.00   0.59   1SG   674       ATOM   674   CA   ALA   84   −10.736   16.742   −3.586   1.00   0.59   1SG   675       ATOM   675   CB   ALA   84   −10.372   17.325   −2.210   1.00   0.59   1SG   676       ATOM   676   C   ALA   84   −10.217   17.682   −4.619   1.00   0.59   1SG   677       ATOM   677   O   ALA   84   −9.012   17.905   −4.713   1.00   0.59   1SG   678       ATOM   678   N   ILE   85   −11.112   18.245   −5.446   1.00   0.80   1SG   679       ATOM   679   CA   ILE   85   −10.616   19.127   −6.456   1.00   0.80   1SG   680       ATOM   680   CB   ILE   85   −11.663   19.625   −7.413   1.00   0.80   1SG   681       ATOM   681   CG2   ILE   85   −12.195   18.415   −8.199   1.00   0.80   1SG   682       ATOM   682   CG1   ILE   85   −12.750   20.434   −6.680   1.00   0.80   1SG   683       ATOM   683   CD1   ILE   85   −13.566   19.619   −5.676   1.00   0.80   1SG   684       ATOM   684   C   ILE   85   −10.027   20.301   −5.752   1.00   0.80   1SG   685       ATOM   685   O   ILE   85   −10.687   20.945   −4.942   1.00   0.80   1SG   686       ATOM   686   N   LEU   86   −8.748   20.599   −6.036   1.00   0.68   1SG   687       ATOM   687   CA   LEU   86   −8.109   21.705   −5.390   1.00   0.68   1SG   688       ATOM   688   CB   LEU   86   −6.651   21.905   −5.847   1.00   0.68   1SG   689       ATOM   689   CG   LEU   86   −5.675   20.815   −5.366   1.00   0.68   1SG   690       ATOM   690   CD2   LEU   86   −5.713   20.672   −3.836   1.00   0.68   1SG   691       ATOM   691   CD1   LEU   86   −4.251   21.088   −5.873   1.00   0.68   1SG   692       ATOM   692   C   LEU   86   −8.868   22.921   −5.782   1.00   0.68   1SG   693       ATOM   693   O   LEU   86   −9.162   23.775   −4.945   1.00   0.68   1SG   694       ATOM   694   N   ASN   87   −9.204   23.007   −7.082   1.00   0.57   1SG   695       ATOM   695   CA   ASN   87   −9.905   24.121   −7.643   1.00   0.57   1SG   696       ATOM   696   CB   ASN   87   −10.994   24.735   −6.734   1.00   0.57   1SG   697       ATOM   697   CG   ASN   87   −11.906   25.612   −7.581   1.00   0.57   1SG   698       ATOM   698   OD1   ASN   87   −11.694   25.774   −8.782   1.00   0.57   1SG   699       ATOM   699   ND2   ASN   87   −12.949   26.204   −6.938   1.00   0.57   1SG   700       ATOM   700   C   ASN   87   −8.856   25.137   −7.939   1.00   0.57   1SG   701       ATOM   701   O   ASN   87   −7.715   24.789   −8.241   1.00   0.57   1SG   702       ATOM   702   N   ASN   88   −9.213   26.427   −7.860   1.00   0.71   1SG   703       ATOM   703   CA   ASN   88   −8.256   27.447   −8.152   1.00   0.71   1SG   704       ATOM   704   CB   ASN   88   −8.916   28.752   −8.625   1.00   0.71   1SG   705       ATOM   705   CG   ASN   88   −9.851   29.206   −7.510   1.00   0.71   1SG   706       ATOM   706   OD1   ASN   88   −10.756   28.475   −7.110   1.00   0.71   1SG   707       ATOM   707   ND2   ASN   88   −9.619   30.435   −6.976   1.00   0.71   1SG   708       ATOM   708   C   ASN   88   −7.488   27.767   −6.914   1.00   0.71   1SG   709       ATOM   709   O   ASN   88   −8.062   27.944   −5.841   1.00   0.71   1SG   710       ATOM   710   N   LEU   89   −6.147   27.813   −7.032   1.00   0.83   1SG   711       ATOM   711   CA   LEU   89   −5.346   28.284   −5.945   1.00   0.83   1SG   712       ATOM   712   CB   LEU   89   −3.965   27.612   −5.902   1.00   0.83   1SG   713       ATOM   713   CG   LEU   89   −3.074   28.087   −4.746   1.00   0.83   1SG   714       ATOM   714   CD2   LEU   89   −1.619   27.622   −4.917   1.00   0.83   1SG   715       ATOM   715   CD1   LEU   89   −3.695   27.698   −3.392   1.00   0.83   1SG   716       ATOM   716   C   LEU   89   −5.118   29.708   −6.298   1.00   0.83   1SG   717       ATOM   717   O   LEU   89   −3.984   30.138   −6.505   1.00   0.83   1SG   718       ATOM   718   N   GLU   90   −6.214   30.485   −6.329   1.00   0.67   1SG   719       ATOM   719   CA   GLU   90   −6.104   31.834   −6.791   1.00   0.67   1SG   720       ATOM   720   CB   GLU   90   −7.471   32.519   −6.996   1.00   0.67   1SG   721       ATOM   721   CG   GLU   90   −7.414   33.813   −7.817   1.00   0.67   1SG   722       ATOM   722   CD   GLU   90   −7.648   33.461   −9.283   1.00   0.67   1SG   723       ATOM   723   OE1   GLU   90   −8.484   32.555   −9.542   1.00   0.67   1SG   724       ATOM   724   OE2   GLU   90   −7.009   34.097   −10.164   1.00   0.67   1SG   725       ATOM   725   C   GLU   90   −5.380   32.585   −5.743   1.00   0.67   1SG   726       ATOM   726   O   GLU   90   −5.964   33.013   −4.749   1.00   0.67   1SG   727       ATOM   727   N   VAL   91   −4.059   32.751   −5.923   1.00   0.42   1SG   728       ATOM   728   CA   VAL   91   −3.347   33.465   −4.917   1.00   0.42   1SG   729       ATOM   729   CB   VAL   91   −2.493   32.589   −4.077   1.00   0.42   1SG   730       ATOM   730   CG1   VAL   91   −1.776   33.490   −3.062   1.00   0.42   1SG   731       ATOM   731   CG2   VAL   91   −3.377   31.474   −3.494   1.00   0.42   1SG   732       ATOM   732   C   VAL   91   −2.417   34.423   −5.570   1.00   0.42   1SG   733       ATOM   733   O   VAL   91   −1.235   34.127   −5.737   1.00   0.42   1SG   734       ATOM   734   N   LYS   92   −2.931   35.595   −5.959   1.00   0.62   1SG   735       ATOM   735   CA   LYS   92   −2.049   36.608   −6.436   1.00   0.62   1SG   736       ATOM   736   CB   LYS   92   −2.610   37.378   −7.640   1.00   0.62   1SG   737       ATOM   737   CG   LYS   92   −2.792   36.521   −8.894   1.00   0.62   1SG   738       ATOM   738   CD   LYS   92   −3.660   37.184   −9.967   1.00   0.62   1SG   739       ATOM   739   CE   LYS   92   −3.870   36.326   −11.218   1.00   0.62   1SG   740       ATOM   740   NZ   LYS   92   −4.721   37.054   −12.184   1.00   0.62   1SG   741       ATOM   741   C   LYS   92   −2.035   37.547   −5.289   1.00   0.62   1SG   742       ATOM   742   O   LYS   92   −2.392   38.715   −5.415   1.00   0.62   1SG   743       ATOM   743   N   LYS   93   −1.604   37.052   −4.118   1.00   0.96   1SG   744       ATOM   744   CA   LYS   93   −1.757   37.880   −2.966   1.00   0.96   1SG   745       ATOM   745   CB   LYS   93   −3.021   37.505   −2.185   1.00   0.96   1SG   746       ATOM   746   CG   LYS   93   −3.449   38.507   −1.117   1.00   0.96   1SG   747       ATOM   747   CD   LYS   93   −4.848   38.210   −0.569   1.00   0.96   1SG   748       ATOM   748   CE   LYS   93   −5.922   38.085   −1.654   1.00   0.96   1SG   749       ATOM   749   NZ   LYS   93   −5.831   36.765   −2.321   1.00   0.96   1SG   750       ATOM   750   C   LYS   93   −0.612   37.654   −2.043   1.00   0.96   1SG   751       ATOM   751   O   LYS   93   0.517   38.065   −2.306   1.00   0.96   1SG   752       ATOM   752   N   LYS   94   −0.905   36.975   −0.917   1.00   1.04   1SG   753       ATOM   753   CA   LYS   94   0.097   36.799   0.083   1.00   1.04   1SG   754       ATOM   754   CB   LYS   94   −0.488   36.592   1.490   1.00   1.04   1SG   755       ATOM   755   CG   LYS   94   0.444   37.157   2.561   1.00   1.04   1SG   756       ATOM   756   CD   LYS   94   −0.273   37.601   3.839   1.00   1.04   1SG   757       ATOM   757   CE   LYS   94   0.526   38.624   4.653   1.00   1.04   1SG   758       ATOM   758   NZ   LYS   94   −0.273   39.099   5.804   1.00   1.04   1SG   759       ATOM   759   C   LYS   94   0.988   35.682   −0.333   1.00   1.04   1SG   760       ATOM   760   O   LYS   94   0.653   34.505   −0.209   1.00   1.04   1SG   761       ATOM   761   N   ARG   95   2.150   36.084   −0.885   1.00   0.92   1SG   762       ATOM   762   CA   ARG   95   3.153   35.205   −1.403   1.00   0.92   1SG   763       ATOM   763   CB   ARG   95   4.324   35.980   −2.049   1.00   0.92   1SG   764       ATOM   764   CG   ARG   95   5.143   36.806   −1.058   1.00   0.92   1SG   765       ATOM   765   CD   ARG   95   5.520   38.208   −1.545   1.00   0.92   1SG   766       ATOM   766   NE   ARG   95   4.339   39.086   −1.299   1.00   0.92   1SG   767       ATOM   767   CZ   ARG   95   4.387   40.397   −1.671   1.00   0.92   1SG   768       ATOM   768   NH1   ARG   95   5.523   40.905   −2.227   1.00   0.92   1SG   769       ATOM   769   NH2   ARG   95   3.301   41.205   −1.501   1.00   0.92   1SG   770       ATOM   770   C   ARG   95   3.755   34.415   −0.281   1.00   0.92   1SG   771       ATOM   771   O   ARG   95   3.960   33.207   −0.406   1.00   0.92   1SG   772       ATOM   772   N   GLU   96   4.019   35.086   0.859   1.00   0.64   1SG   773       ATOM   773   CA   GLU   96   4.810   34.517   1.910   1.00   0.64   1SG   774       ATOM   774   CB   GLU   96   5.066   35.489   3.073   1.00   0.64   1SG   775       ATOM   775   CG   GLU   96   6.077   36.587   2.760   1.00   0.64   1SG   776       ATOM   776   CD   GLU   96   6.540   37.123   4.101   1.00   0.64   1SG   777       ATOM   777   OE1   GLU   96   6.022   36.663   5.154   1.00   0.64   1SG   778       ATOM   778   OE2   GLU   96   7.437   38.003   4.091   1.00   0.64   1SG   779       ATOM   779   C   GLU   96   4.228   33.270   2.480   1.00   0.64   1SG   780       ATOM   780   O   GLU   96   4.934   32.264   2.571   1.00   0.64   1SG   781       ATOM   781   N   PRO   97   2.982   33.246   2.838   1.00   0.57   1SG   782       ATOM   782   CA   PRO   97   2.517   32.030   3.421   1.00   0.57   1SG   783       ATOM   783   CD   PRO   97   2.272   34.402   3.362   1.00   0.57   1SG   784       ATOM   784   CB   PRO   97   1.187   32.366   4.098   1.00   0.57   1SG   785       ATOM   785   CG   PRO   97   0.894   33.827   3.708   1.00   0.57   1SG   786       ATOM   786   C   PRO   97   2.493   31.050   2.316   1.00   0.57   1SG   787       ATOM   787   O   PRO   97   2.509   31.491   1.170   1.00   0.57   1SG   788       ATOM   788   N   PHE   98   2.541   29.740   2.620   1.00   0.69   1SG   789       ATOM   789   CA   PHE   98   2.509   28.798   1.547   1.00   0.69   1SG   790       ATOM   790   CB   PHE   98   2.931   27.382   1.938   1.00   0.69   1SG   791       ATOM   791   CG   PHE   98   4.408   27.330   1.805   1.00   0.69   1SG   792       ATOM   792   CD1   PHE   98   4.962   27.311   0.544   1.00   0.69   1SG   793       ATOM   793   CD2   PHE   98   5.223   27.280   2.911   1.00   0.69   1SG   794       ATOM   794   CE1   PHE   98   6.323   27.251   0.379   1.00   0.69   1SG   795       ATOM   795   CE2   PHE   98   6.587   27.220   2.757   1.00   0.69   1SG   796       ATOM   796   CZ   PHE   98   7.127   27.205   1.493   1.00   0.69   1SG   797       ATOM   797   C   PHE   98   1.129   28.741   1.002   1.00   0.69   1SG   798       ATOM   798   O   PHE   98   0.394   27.768   1.167   1.00   0.69   1SG   799       ATOM   799   N   THR   99   0.775   29.800   0.260   1.00   0.72   1SG   800       ATOM   800   CA   THR   99   −0.502   29.941   −0.338   1.00   0.72   1SG   801       ATOM   801   CB   THR   99   −0.669   31.276   −0.979   1.00   0.72   1SG   802       ATOM   802   OG1   THR   99   −2.049   31.553   −1.092   1.00   0.72   1SG   803       ATOM   803   CG2   THR   99   0.004   31.263   −2.360   1.00   0.72   1SG   804       ATOM   804   C   THR   99   −0.512   28.892   −1.382   1.00   0.72   1SG   805       ATOM   805   O   THR   99   −1.556   28.430   −1.831   1.00   0.72   1SG   806       ATOM   806   N   ASP   100   0.703   28.456   −1.756   1.00   0.88   1SG   807       ATOM   807   CA   ASP   100   0.874   27.432   −2.733   1.00   0.88   1SG   808       ATOM   808   CB   ASP   100   2.362   27.029   −2.849   1.00   0.88   1SG   809       ATOM   809   CG   ASP   100   2.605   26.084   −4.010   1.00   0.88   1SG   810       ATOM   810   OD1   ASP   100   1.849   25.083   −4.145   1.00   0.88   1SG   811       ATOM   811   OD2   ASP   100   3.575   26.351   −4.766   1.00   0.88   1SG   812       ATOM   812   C   ASP   100   0.095   26.264   −2.222   1.00   0.88   1SG   813       ATOM   813   O   ASP   100   −0.684   25.661   −2.958   1.00   0.88   1SG   814       ATOM   814   N   THR   101   0.258   25.923   −0.932   1.00   1.17   1SG   815       ATOM   815   CA   THR   101   −0.549   24.856   −0.410   1.00   1.17   1SG   816       ATOM   816   CB   THR   101   −0.092   23.480   −0.842   1.00   1.17   1SG   817       ATOM   817   OG1   THR   101   −1.056   22.487   −0.520   1.00   1.17   1SG   818       ATOM   818   CG2   THR   101   1.258   23.181   −0.174   1.00   1.17   1SG   819       ATOM   819   C   THR   101   −0.498   24.964   1.082   1.00   1.17   1SG   820       ATOM   820   O   THR   101   0.543   25.297   1.638   1.00   1.17   1SG   821       ATOM   821   N   HIS   102   −1.655   24.726   1.744   1.00   1.24   1SG   822       ATOM   822   CA   HIS   102   −1.879   24.769   3.172   1.00   1.24   1SG   823       ATOM   823   ND1   HIS   102   1.382   25.854   5.068   1.00   1.24   1SG   824       ATOM   824   CG   HIS   102   0.230   25.904   4.313   1.00   1.24   1SG   825       ATOM   825   CB   HIS   102   −0.610   24.672   4.055   1.00   1.24   1SG   826       ATOM   826   NE2   HIS   102   1.186   27.952   4.368   1.00   1.24   1SG   827       ATOM   827   CD2   HIS   102   0.122   27.199   3.893   1.00   1.24   1SG   828       ATOM   828   CE1   HIS   102   1.914   27.101   5.066   1.00   1.24   1SG   829       ATOM   829   C   HIS   102   −2.580   26.044   3.465   1.00   1.24   1SG   830       ATOM   830   O   HIS   102   −2.815   26.421   4.614   1.00   1.24   1SG   831       ATOM   831   N   TYR   103   −2.989   26.707   2.378   1.00   0.90   1SG   832       ATOM   832   CA   TYR   103   −3.585   27.996   2.499   1.00   0.90   1SG   833       ATOM   833   CB   TYR   103   −3.095   28.944   1.391   1.00   0.90   1SG   834       ATOM   834   CG   TYR   103   −3.657   30.271   1.723   1.00   0.90   1SG   835       ATOM   835   CD1   TYR   103   −3.201   30.910   2.852   1.00   0.90   1SG   836       ATOM   836   CD2   TYR   103   −4.608   30.865   0.924   1.00   0.90   1SG   837       ATOM   837   CE1   TYR   103   −3.684   32.152   3.187   1.00   0.90   1SG   838       ATOM   838   CE2   TYR   103   −5.092   32.108   1.255   1.00   0.90   1SG   839       ATOM   839   CZ   TYR   103   −4.631   32.753   2.385   1.00   0.90   1SG   840       ATOM   840   OH   TYR   103   −5.129   34.033   2.723   1.00   0.90   1SG   841       ATOM   841   C   TYR   103   −5.059   27.848   2.363   1.00   0.90   1SG   842       ATOM   842   O   TYR   103   −5.777   27.650   3.332   1.00   0.90   1SG   843       ATOM   843   N   LEU   104   −5.526   28.022   1.114   1.00   0.52   1SG   844       ATOM   844   CA   LEU   104   −6.922   27.891   0.844   1.00   0.52   1SG   845       ATOM   845   CB   LEU   104   −7.328   28.425   −0.557   1.00   0.52   1SG   846       ATOM   846   CG   LEU   104   −7.220   29.956   −0.742   1.00   0.52   1SG   847       ATOM   847   CD2   LEU   104   −7.853   30.705   0.437   1.00   0.52   1SG   848       ATOM   848   CD1   LEU   104   −7.820   30.413   −2.079   1.00   0.52   1SG   849       ATOM   849   C   LEU   104   −7.289   26.428   0.880   1.00   0.52   1SG   850       ATOM   850   O   LEU   104   −8.252   26.007   1.515   1.00   0.52   1SG   851       ATOM   851   N   SER   105   −6.502   25.607   0.172   1.00   0.43   1SG   852       ATOM   852   CA   SER   105   −6.922   24.253   −0.012   1.00   0.43   1SG   853       ATOM   853   CB   SER   105   −6.076   23.492   −1.025   1.00   0.43   1SG   854       ATOM   854   OG   SER   105   −6.622   22.190   −1.178   1.00   0.43   1SG   855       ATOM   855   C   SER   105   −6.911   23.430   1.241   1.00   0.43   1SG   856       ATOM   856   O   SER   105   −7.943   22.903   1.642   1.00   0.43   1SG   857       ATOM   857   N   LEU   106   −5.757   23.271   1.919   1.00   0.45   1SG   858       ATOM   858   CA   LEU   106   −5.748   22.384   3.059   1.00   0.45   1SG   859       ATOM   859   CB   LEU   106   −4.344   22.128   3.623   1.00   0.45   1SG   860       ATOM   860   CG   LEU   106   −3.406   21.430   2.618   1.00   0.45   1SG   861       ATOM   861   CD2   LEU   106   −4.031   20.130   2.081   1.00   0.45   1SG   862       ATOM   862   CD1   LEU   106   −2.015   21.210   3.240   1.00   0.45   1SG   863       ATOM   863   C   LEU   106   −6.580   22.946   4.150   1.00   0.45   1SG   864       ATOM   864   O   LEU   106   −7.448   22.275   4.703   1.00   0.45   1SG   865       ATOM   865   N   THR   107   −6.355   24.231   4.433   1.00   0.69   1SG   866       ATOM   866   CA   THR   107   −7.017   24.877   5.505   1.00   0.69   1SG   867       ATOM   867   CB   THR   107   −6.169   25.944   6.126   1.00   0.69   1SG   868       ATOM   868   OG1   THR   107   −4.970   25.397   6.652   1.00   0.69   1SG   869       ATOM   869   CG2   THR   107   −6.978   26.586   7.249   1.00   0.69   1SG   870       ATOM   870   C   THR   107   −8.237   25.530   4.968   1.00   0.69   1SG   871       ATOM   871   O   THR   107   −8.231   26.708   4.626   1.00   0.69   1SG   872       ATOM   872   N   ARG   108   −9.333   24.770   4.855   1.00   0.93   1SG   873       ATOM   873   CA   ARG   108   −10.548   25.409   4.459   1.00   0.93   1SG   874       ATOM   874   CB   ARG   108   −10.509   26.101   3.085   1.00   0.93   1SG   875       ATOM   875   CG   ARG   108   −11.896   26.566   2.640   1.00   0.93   1SG   876       ATOM   876   CD   ARG   108   −11.906   27.535   1.457   1.00   0.93   1SG   877       ATOM   877   NE   ARG   108   −13.278   27.479   0.876   1.00   0.93   1SG   878       ATOM   878   CZ   ARG   108   −14.327   28.145   1.446   1.00   0.93   1SG   879       ATOM   879   NH1   ARG   108   −14.146   28.924   2.555   1.00   0.93   1SG   880       ATOM   880   NH2   ARG   108   −15.578   27.977   0.930   1.00   0.93   1SG   881       ATOM   881   C   ARG   108   −11.656   24.416   4.480   1.00   0.93   1SG   882       ATOM   882   O   ARG   108   −11.563   23.341   3.889   1.00   0.93   1SG   883       ATOM   883   N   ASP   109   −12.737   24.764   5.204   1.00   0.83   1SG   884       ATOM   884   CA   ASP   109   −13.863   23.888   5.240   1.00   0.83   1SG   885       ATOM   885   CB   ASP   109   −14.941   24.320   6.244   1.00   0.83   1SG   886       ATOM   886   CG   ASP   109   −14.393   24.042   7.636   1.00   0.83   1SG   887       ATOM   887   OD1   ASP   109   −13.817   22.938   7.829   1.00   0.83   1SG   888       ATOM   888   OD2   ASP   109   −14.529   24.930   8.520   1.00   0.83   1SG   889       ATOM   889   C   ASP   109   −14.440   23.952   3.874   1.00   0.83   1SG   890       ATOM   890   O   ASP   109   −15.166   24.882   3.527   1.00   0.83   1SG   891       ATOM   891   N   CYS   110   −14.117   22.946   3.050   1.00   0.71   1SG   892       ATOM   892   CA   CYS   110   −14.578   23.002   1.705   1.00   0.71   1SG   893       ATOM   893   CB   CYS   110   −14.161   24.305   0.998   1.00   0.71   1SG   894       ATOM   894   SG   CYS   110   −15.106   24.620   −0.520   1.00   0.71   1SG   895       ATOM   895   C   CYS   110   −13.921   21.855   1.019   1.00   0.71   1SG   896       ATOM   896   O   CYS   110   −14.280   20.699   1.237   1.00   0.71   1SG   897       ATOM   897   N   GLU   111   −12.925   22.155   0.169   1.00   0.73   1SG   898       ATOM   898   CA   GLU   111   −12.284   21.109   −0.561   1.00   0.73   1SG   899       ATOM   899   CB   GLU   111   −11.138   21.649   −1.435   1.00   0.73   1SG   900       ATOM   900   CG   GLU   111   −11.603   22.301   −2.741   1.00   0.73   1SG   901       ATOM   901   CD   GLU   111   −12.601   23.410   −2.449   1.00   0.73   1SG   902       ATOM   902   OE1   GLU   111   −12.170   24.538   −2.087   1.00   0.73   1SG   903       ATOM   903   OE2   GLU   111   −13.822   23.130   −2.593   1.00   0.73   1SG   904       ATOM   904   C   GLU   111   −11.721   20.081   0.375   1.00   0.73   1SG   905       ATOM   905   O   GLU   111   −12.255   18.976   0.468   1.00   0.73   1SG   906       ATOM   906   N   HIS   112   −10.635   20.402   1.113   1.00   0.76   1SG   907       ATOM   907   CA   HIS   112   −10.090   19.349   1.921   1.00   0.76   1SG   908       ATOM   908   ND1   HIS   112   −7.748   16.972   1.839   1.00   0.76   1SG   909       ATOM   909   CG   HIS   112   −8.071   18.196   1.299   1.00   0.76   1SG   910       ATOM   910   CB   HIS   112   −8.572   19.343   2.110   1.00   0.76   1SG   911       ATOM   911   NE2   HIS   112   −7.605   16.753   −0.366   1.00   0.76   1SG   912       ATOM   912   CD2   HIS   112   −7.970   18.048   −0.048   1.00   0.76   1SG   913       ATOM   913   CE1   HIS   112   −7.479   16.146   0.798   1.00   0.76   1SG   914       ATOM   914   C   HIS   112   −10.792   19.019   3.193   1.00   0.76   1SG   915       ATOM   915   O   HIS   112   −10.980   17.837   3.474   1.00   0.76   1SG   916       ATOM   916   N   PHE   113   −11.217   19.996   4.010   1.00   0.98   1SG   917       ATOM   917   CA   PHE   113   −11.829   19.508   5.214   1.00   0.98   1SG   918       ATOM   918   CB   PHE   113   −12.048   20.532   6.345   1.00   0.98   1SG   919       ATOM   919   CG   PHE   113   −10.844   20.470   7.227   1.00   0.98   1SG   920       ATOM   920   CD1   PHE   113   −9.651   21.061   6.881   1.00   0.98   1SG   921       ATOM   921   CD2   PHE   113   −10.935   19.791   8.421   1.00   0.98   1SG   922       ATOM   922   CE1   PHE   113   −8.570   20.978   7.728   1.00   0.98   1SG   923       ATOM   923   CE2   PHE   113   −9.857   19.699   9.265   1.00   0.98   1SG   924       ATOM   924   CZ   PHE   113   −8.673   20.297   8.916   1.00   0.98   1SG   925       ATOM   925   C   PHE   113   −13.101   18.791   4.910   1.00   0.98   1SG   926       ATOM   926   O   PHE   113   −13.677   18.925   3.832   1.00   0.98   1SG   927       ATOM   927   N   LYS   114   −13.530   18.006   5.920   1.00   1.10   1SG   928       ATOM   928   CA   LYS   114   −14.622   17.069   5.963   1.00   1.10   1SG   929       ATOM   929   CB   LYS   114   −15.572   17.241   7.173   1.00   1.10   1SG   930       ATOM   930   CG   LYS   114   −16.514   18.443   7.117   1.00   1.10   1SG   931       ATOM   931   CD   LYS   114   −15.830   19.796   6.961   1.00   1.10   1SG   932       ATOM   932   CE   LYS   114   −16.844   20.912   6.704   1.00   1.10   1SG   933       ATOM   933   NZ   LYS   114   −17.847   20.447   5.718   1.00   1.10   1SG   934       ATOM   934   C   LYS   114   −15.414   16.997   4.689   1.00   1.10   1SG   935       ATOM   935   O   LYS   114   −16.601   17.308   4.639   1.00   1.10   1SG   936       ATOM   936   N   ALA   115   −14.761   16.580   3.596   1.00   0.77   1SG   937       ATOM   937   CA   ALA   115   −15.474   16.389   2.371   1.00   0.77   1SG   938       ATOM   938   CB   ALA   115   −14.536   16.121   1.186   1.00   0.77   1SG   939       ATOM   939   C   ALA   115   −16.345   15.178   2.522   1.00   0.77   1SG   940       ATOM   940   O   ALA   115   −17.468   15.120   2.025   1.00   0.77   1SG   941       ATOM   941   N   GLU   116   −15.829   14.189   3.269   1.00   0.67   1SG   942       ATOM   942   CA   GLU   116   −16.407   12.883   3.418   1.00   0.67   1SG   943       ATOM   943   CB   GLU   116   −15.510   11.923   4.211   1.00   0.67   1SG   944       ATOM   944   CG   GLU   116   −14.313   11.413   3.405   1.00   0.67   1SG   945       ATOM   945   CD   GLU   116   −14.786   10.251   2.536   1.00   0.67   1SG   946       ATOM   946   OE1   GLU   116   −15.586   10.494   1.595   1.00   0.67   1SG   947       ATOM   947   OE2   GLU   116   −14.350   9.101   2.810   1.00   0.67   1SG   948       ATOM   948   C   GLU   116   −17.750   12.914   4.076   1.00   0.67   1SG   949       ATOM   949   O   GLU   116   −18.543   11.997   3.862   1.00   0.67   1SG   950       ATOM   950   N   ARG   117   −18.027   13.933   4.916   1.00   1.01   1SG   951       ATOM   951   CA   ARG   117   −19.265   13.981   5.649   1.00   1.01   1SG   952       ATOM   952   CB   ARG   117   −20.539   13.546   4.892   1.00   1.01   1SG   953       ATOM   953   CG   ARG   117   −21.401   14.649   4.278   1.00   1.01   1SG   954       ATOM   954   CD   ARG   117   −22.684   14.070   3.676   1.00   1.01   1SG   955       ATOM   955   NE   ARG   117   −23.733   15.129   3.634   1.00   1.01   1SG   956       ATOM   956   CZ   ARG   117   −25.044   14.753   3.715   1.00   1.01   1SG   957       ATOM   957   NH1   ARG   117   −25.365   13.426   3.691   1.00   1.01   1SG   958       ATOM   958   NH2   ARG   117   −26.026   15.691   3.855   1.00   1.01   1SG   959       ATOM   959   C   ARG   117   −19.120   13.017   6.763   1.00   1.01   1SG   960       ATOM   960   O   ARG   117   −18.406   13.270   7.732   1.00   1.01   1SG   961       ATOM   961   N   LYS   118   −19.799   11.862   6.648   1.00   1.37   1SG   962       ATOM   962   CA   LYS   118   −19.637   10.925   7.706   1.00   1.37   1SG   963       ATOM   963   CB   LYS   118   −20.817   10.830   8.694   1.00   1.37   1SG   964       ATOM   964   CG   LYS   118   −22.199   11.097   8.104   1.00   1.37   1SG   965       ATOM   965   CD   LYS   118   −22.740   10.030   7.155   1.00   1.37   1SG   966       ATOM   966   CE   LYS   118   −24.145   10.369   6.645   1.00   1.37   1SG   967       ATOM   967   NZ   LYS   118   −24.708   9.264   5.837   1.00   1.37   1SG   968       ATOM   968   C   LYS   118   −19.240   9.584   7.198   1.00   1.37   1SG   969       ATOM   969   O   LYS   118   −18.737   9.439   6.085   1.00   1.37   1SG   970       ATOM   970   N   PHE   119   −19.491   8.591   8.064   1.00   1.43   1SG   971       ATOM   971   CA   PHE   119   −18.981   7.254   8.119   1.00   1.43   1SG   972       ATOM   972   CB   PHE   119   −18.016   6.844   6.989   1.00   1.43   1SG   973       ATOM   973   CG   PHE   119   −18.783   6.310   5.819   1.00   1.43   1SG   974       ATOM   974   CD1   PHE   119   −19.170   4.994   5.800   1.00   1 43   1SG   975       ATOM   975   CD2   PHE   119   −19.100   7.088   4.728   1.00   1.43   1SG   976       ATOM   976   CE1   PHE   119   −19.864   4.482   4.731   1.00   1.43   1SG   977       ATOM   977   CE2   PHE   119   −19.793   6.597   3.649   1.00   1 43   1SG   978       ATOM   978   CZ   PHE   119   −20.179   5.284   3.659   1.00   1.43   1SG   979       ATOM   979   C   PHE   119   −18.210   7.483   9.369   1.00   1.43   1SG   980       ATOM   980   O   PHE   119   −17.057   7.075   9.523   1.00   1.43   1SG   981       ATOM   981   N   ILE   120   −18.970   8.138   10.287   1.00   1.15   1SG   982       ATOM   982   CA   ILE   120   −18.786   8.846   11.534   1.00   1.15   1SG   983       ATOM   983   CB   ILE   120   −20.015   8.672   12.411   1.00   1.15   1SG   984       ATOM   984   CG2   ILE   120   −19.932   7.258   13.002   1.00   1.15   1SG   985       ATOM   985   CG1   ILE   120   −20.154   9.746   13.511   1.00   1.15   1SG   986       ATOM   986   CD1   ILE   120   −19.123   9.640   14.634   1.00   1.15   1SG   987       ATOM   987   C   ILE   120   −17.566   8.404   12.273   1.00   1.15   1SG   988       ATOM   988   O   ILE   120   −16.963   9.198   12.993   1.00   1 15   1SG   989       ATOM   989   N   GLN   121   −17.149   7.147   12.125   1.00   0.84   1SG   990       ATOM   990   CA   GLN   121   −15.999   6.737   12.862   1.00   0.84   1SG   991       ATOM   991   CB   GLN   121   −16.146   5.266   13.292   1.00   0.84   1SG   992       ATOM   992   CG   GLN   121   −15.228   4.778   14.418   1.00   0.84   1SG   993       ATOM   993   CD   GLN   121   −15.657   3.343   14.697   1.00   0.84   1SG   994       ATOM   994   OE1   GLN   121   −14.869   2.438   14.963   1.00   0.84   1SG   995       ATOM   995   NE2   GLN   121   −16.993   3.114   14.632   1.00   0.84   1SG   996       ATOM   996   C   GLN   121   −14.801   6.881   11.969   1.00   0.84   1SG   997       ATOM   997   O   GLN   121   −14.146   5.893   11.649   1.00   0.84   1SG   998       ATOM   998   N   PHE   122   −14.488   8.131   11.548   1.00   0.86   1SG   999       ATOM   999   CA   PHE   122   −13.361   8.381   10.686   1.00   0.86   1SG   1000       ATOM   1000   CB   PHE   122   −13.457   9.642   9.804   1.00   0.86   1SG   1001       ATOM   1001   CG   PHE   122   −14.217   9.376   8.563   1.00   0.86   1SG   1002       ATOM   1002   CD1   PHE   122   −13.562   8.870   7.471   1.00   0.86   1SG   1003       ATOM   1003   CD2   PHE   122   −15.562   9.636   8.480   1.00   0.86   1SG   1004       ATOM   1004   CE1   PHE   122   −14.253   8.621   6.311   1.00   0.86   1SG   1005       ATOM   1005   CE2   PHE   122   −16.260   9.389   7.319   1.00   0.86   1SG   1006       ATOM   1006   CZ   PHE   122   −15.601   8.879   6.226   1.00   0.86   1SG   1007       ATOM   1007   C   PHE   122   −12.139   8.635   11.492   1.00   0.86   1SG   1008       ATOM   1008   O   PHE   122   −12.127   9.488   12.379   1.00   0.86   1SG   1009       ATOM   1009   N   PRO   123   −11.125   7.865   11.180   1.00   0.96   1SG   1010       ATOM   1010   CA   PRO   123   −9.831   8.079   11.772   1.00   0.96   1SG   1011       ATOM   1011   CD   PRO   123   −11.389   6.447   10.983   1.00   0.96   1SG   1012       ATOM   1012   CB   PRO   123   −9.221   6.694   11.992   1.00   0.96   1SG   1013       ATOM   1013   CG   PRO   123   −10.411   5.726   11.902   1.00   0.96   1SG   1014       ATOM   1014   C   PRO   123   −9.065   8.818   10.719   1.00   0.96   1SG   1015       ATOM   1015   O   PRO   123   −9.661   9.106   9.683   1.00   0.96   1SG   1016       ATOM   1016   N   LEU   124   −7.762   9.115   10.935   1.00   0.77   1SG   1017       ATOM   1017   CA   LEU   124   −7.014   9.779   9.902   1.00   0.77   1SG   1018       ATOM   1018   CB   LEU   124   −7.067   11.313   10.035   1.00   0.77   1SG   1019       ATOM   1019   CG   LEU   124   −8.485   11.878   9.785   1.00   0.77   1SG   1020       ATOM   1020   CD2   LEU   124   −9.030   11.432   8.414   1.00   0.77   1SG   1021       ATOM   1021   CD1   LEU   124   −8.518   13.407   9.958   1.00   0.77   1SG   1022       ATOM   1022   C   LEU   124   −5.582   9.311   9.958   1.00   0.77   1SG   1023       ATOM   1023   O   LEU   124   −4.985   9.221   11.031   1.00   0.77   1SG   1024       ATOM   1024   N   SER   125   −4.992   9.001   8.780   1.00   0.60   1SG   1025       ATOM   1025   CA   SER   125   −3.648   8.492   8.736   1.00   0.60   1SG   1026       ATOM   1026   CB   SER   125   −3.558   7.065   8.168   1.00   0.60   1SG   1027       ATOM   1027   OG   SER   125   −4.267   6.149   8.989   1.00   0.60   1SG   1028       ATOM   1028   C   SER   125   −2.841   9.349   7.817   1.00   0.60   1SG   1029       ATOM   1029   O   SER   125   −3.365   9.951   6.881   1.00   0.60   1SG   1030       ATOM   1030   N   LYS   126   −1.522   9.425   8.077   1.00   0.60   1SG   1031       ATOM   1031   CA   LYS   126   −0.667   10.201   7.240   1.00   0.60   1SG   1032       ATOM   1032   CB   LYS   126   0.347   11.040   8.041   1.00   0.60   1SG   1033       ATOM   1033   CG   LYS   126   1.321   10.199   8.874   1.00   0.60   1SG   1034       ATOM   1034   CD   LYS   126   2.352   11.008   9.674   1.00   0.60   1SG   1035       ATOM   1035   CE   LYS   126   3.329   11.820   8.823   1.00   0.60   1SG   1036       ATOM   1036   NZ   LYS   126   4.297   12.540   9.683   1.00   0.60   1SG   1037       ATOM   1037   C   LYS   126   0.068   9.246   6.350   1.00   0.60   1SG   1038       ATOM   1038   O   LYS   126   0.321   8.094   6.698   1.00   0.60   1SG   1039       ATOM   1039   N   GLU   127   0.392   9.742   5.149   1.00   0.50   1SG   1040       ATOM   1040   CA   GLU   127   1.082   9.066   4.093   1.00   0.50   1SG   1041       ATOM   1041   CB   GLU   127   1.211   10.015   2.902   1.00   0.50   1SG   1042       ATOM   1042   CG   GLU   127   1.682   11.373   3.434   1.00   0.50   1SG   1043       ATOM   1043   CD   GLU   127   1.967   12.335   2.292   1.00   0.50   1SG   1044       ATOM   1044   OE1   GLU   127   3.007   12.129   1.615   1.00   0.50   1SG   1045       ATOM   1045   OE2   GLU   127   1.177   13.298   2.097   1.00   0.50   1SG   1046       ATOM   1046   C   GLU   127   2.472   8.743   4.545   1.00   0.50   1SG   1047       ATOM   1047   O   GLU   127   3.021   7.689   4.227   1.00   0.50   1SG   1048       ATOM   1048   N   GLU   128   3.064   9.672   5.311   1.00   0.38   1SG   1049       ATOM   1049   CA   GLU   128   4.432   9.630   5.726   1.00   0.38   1SG   1050       ATOM   1050   CB   GLU   128   4.837   10.910   6.467   1.00   0.38   1SG   1051       ATOM   1051   CG   GLU   128   4.795   12.150   5.572   1.00   0.38   1SG   1052       ATOM   1052   CD   GLU   128   5.001   13.390   6.433   1.00   0.38   1SG   1053       ATOM   1053   OE1   GLU   128   4.012   13.834   7.078   1.00   0.38   1SG   1054       ATOM   1054   OE2   GLU   128   6.149   13.911   6.452   1.00   0.38   1SG   1055       ATOM   1055   C   GLU   128   4.729   8.476   6.629   1.00   0.38   1SG   1056       ATOM   1056   O   GLU   128   5.816   7.907   6.542   1.00   0.38   1SG   1057       ATOM   1057   N   VAL   129   3.786   8.084   7.509   1.00   0.46   1SG   1058       ATOM   1058   CA   VAL   129   4.130   7.107   8.508   1.00   0.46   1SG   1059       ATOM   1059   CB   VAL   129   3.615   7.481   9.858   1.00   0.46   1SG   1060       ATOM   1060   CG1   VAL   129   4.258   8.825   10.236   1.00   0.46   1SG   1061       ATOM   1061   CG2   VAL   129   2.078   7.510   9.809   1.00   0.46   1SG   1062       ATOM   1062   C   VAL   129   3.583   5.754   8.171   1.00   0.46   1SG   1063       ATOM   1063   O   VAL   129   2.838   5.595   7.205   1.00   0.46   1SG   1064       ATOM   1064   N   GLU   130   3.990   4.726   8.959   1.00   0.69   1SG   1065       ATOM   1065   CA   GLU   130   3.548   3.382   8.701   1.00   0.69   1SG   1066       ATOM   1066   CB   GLU   130   4.349   2.772   7.537   1.00   0.69   1SG   1067       ATOM   1067   CG   GLU   130   3.824   1.463   6.960   1.00   0.69   1SG   1068       ATOM   1068   CD   GLU   130   4.779   1.075   5.839   1.00   0.69   1SG   1069       ATOM   1069   OE1   GLU   130   6.012   1.245   6.034   1.00   0.69   1SG   1070       ATOM   1070   OE2   GLU   130   4.295   0.587   4.783   1.00   0.69   1SG   1071       ATOM   1071   C   GLU   130   3.795   2.523   9.923   1.00   0.69   1SG   1072       ATOM   1072   O   GLU   130   4.593   2.892   10.785   1.00   0.69   1SG   1073       ATOM   1073   N   PHE   131   3.065   1.375   10.023   1.00   0.87   1SG   1074       ATOM   1074   CA   PHE   131   3.257   0.308   10.985   1.00   0.87   1SG   1075       ATOM   1075   CB   PHE   131   4.607   0.332   11.739   1.00   0.87   1SG   1076       ATOM   1076   CG   PHE   131   5.685   −0.049   10.779   1.00   0.87   1SG   1077       ATOM   1077   CD1   PHE   131   6.244   0.877   9.926   1.00   0.87   1SG   1078       ATOM   1078   CD2   PHE   131   6.141   −1.345   10.740   1.00   0.87   1SG   1079       ATOM   1079   CE1   PHE   131   7.238   0.514   9.047   1.00   0.87   1SG   1080       ATOM   1080   CE2   PHE   131   7.134   −1.713   9.864   1.00   0.87   1SG   1081       ATOM   1081   CZ   PHE   131   7.684   −0.784   9.014   1.00   0.87   1SG   1082       ATOM   1082   C   PHE   131   2.069   0.008   11.889   1.00   0.87   1SG   1083       ATOM   1083   O   PHE   131   1.044   −0.443   11.381   1.00   0.87   1SG   1084       ATOM   1084   N   PRO   132   2.121   0.200   13.195   1.00   0.90   1SG   1085       ATOM   1085   CA   PRO   132   1.110   −0.348   14.074   1.00   0.90   1SG   1086       ATOM   1086   CD   PRO   132   2.696   1.409   13.776   1.00   0.90   1SG   1087       ATOM   1087   CB   PRO   132   1.422   0.214   15.456   1.00   0.90   1SG   1088       ATOM   1088   CG   PRO   132   2.002   1.598   15.135   1.00   0.90   1SG   1089       ATOM   1089   C   PRO   132   −0.333   −0.139   13.738   1.00   0.90   1SG   1090       ATOM   1090   O   PRO   132   −0.898   0.875   14.148   1.00   0.90   1SG   1091       ATOM   1091   N   ILE   133   −0.956   −1.075   12.995   1.00   0.81   1SG   1092       ATOM   1092   CA   ILE   133   −2.374   −1.002   12.801   1.00   0.81   1SG   1093       ATOM   1093   CB   ILE   133   −2.829   −1.678   11.531   1.00   0.81   1SG   1094       ATOM   1094   CG2   ILE   133   −2.076   −1.000   10.375   1.00   0.81   1SG   1095       ATOM   1095   CG1   ILE   133   −2.636   −3.206   11.554   1.00   0.81   1SG   1096       ATOM   1096   CD1   ILE   133   −3.777   −3.971   12.230   1.00   0.81   1SG   1097       ATOM   1097   C   ILE   133   −3.010   −1.686   13.973   1.00   0.81   1SG   1098       ATOM   1098   O   ILE   133   −4.002   −1.223   14.536   1.00   0.81   1SG   1099       ATOM   1099   N   ALA   134   −2.387   −2.810   14.381   1.00   0.62   1SG   1100       ATOM   1100   CA   ALA   134   −2.862   −3.715   15.386   1.00   0.62   1SG   1101       ATOM   1101   CB   ALA   134   −2.002   −4.986   15.488   1.00   0.62   1SG   1102       ATOM   1102   C   ALA   134   −2.856   −3.075   16.724   1.00   0.62   1SG   1103       ATOM   1103   O   ALA   134   −3.719   −3.376   17.547   1.00   0.62   1SG   1104       ATOM   1104   N   TYR   135   −1.870   −2.192   16.970   1.00   0.55   1SG   1105       ATOM   1105   CA   TYR   135   −1.690   −1.601   18.260   1.00   0.55   1SG   1106       ATOM   1106   CB   TYR   135   −0.610   −0.516   18.313   1.00   0.55   1SG   1107       ATOM   1107   CG   TYR   135   −0.698   −0.077   19.718   1.00   0.55   1SG   1108       ATOM   1108   CD1   TYR   135   −0.326   −0.918   20.737   1.00   0.55   1SG   1109       ATOM   1109   CD2   TYR   135   −1.175   1.172   20.006   1.00   0.55   1SG   1110       ATOM   1110   CE1   TYR   135   −0.433   −0.496   22.035   1.00   0.55   1SG   1111       ATOM   1111   CE2   TYR   135   −1.282   1.599   21.305   1.00   0.55   1SG   1112       ATOM   1112   CZ   TYR   135   −0.907   0.757   22.322   1.00   0.55   1SG   1113       ATOM   1113   OH   TYR   135   −1.007   1.166   23.665   1.00   0.55   1SG   1114       ATOM   1114   C   TYR   135   −2.978   −1.086   18.814   1.00   0.55   1SG   1115       ATOM   1115   O   TYR   135   −3.794   −0.492   18.109   1.00   0.55   1SG   1116       ATOM   1116   N   SER   136   −3.179   −1.353   20.121   1.00   0.67   1SG   1117       ATOM   1117   CA   SER   136   −4.391   −1.047   20.813   1.00   0.67   1SG   1118       ATOM   1118   CB   SER   136   −4.466   −1.694   22.206   1.00   0.67   1SG   1119       ATOM   1119   OG   SER   136   −3.479   −1.135   23.060   1.00   0.67   1SG   1120       ATOM   1120   C   SER   136   −4.536   0.426   21.002   1.00   0.67   1SG   1121       ATOM   1121   O   SER   136   −5.117   0.866   21.993   1.00   0.67   1SG   1122       ATOM   1122   N   MET   137   −4.031   1.238   20.055   1.00   0.68   1SG   1123       ATOM   1123   CA   MET   137   −4.313   2.639   20.145   1.00   0.68   1SG   1124       ATOM   1124   CB   MET   137   −3.523   3.548   19.185   1.00   0.68   1SG   1125       ATOM   1125   CG   MET   137   −2.109   3.927   19.616   1.00   0.68   1SG   1126       ATOM   1126   SD   MET   137   −1.160   4.786   18.326   1.00   0.68   1SG   1127       ATOM   1127   CE   MET   137   −0.730   3.264   17.434   1.00   0.68   1SG   1128       ATOM   1128   C   MET   137   −5.707   2.741   19.666   1.00   0.68   1SG   1129       ATOM   1129   O   MET   137   −6.355   1.728   19.421   1.00   0.68   1SG   1130       ATOM   1130   N   VAL   138   −6.203   3.974   19.483   1.00   0.57   1SG   1131       ATOM   1131   CA   VAL   138   −7.533   4.083   18.983   1.00   0.57   1SG   1132       ATOM   1132   CB   VAL   138   −8.075   5.483   18.917   1.00   0.57   1SG   1133       ATOM   1133   CG1   VAL   138   −9.428   5.477   18.190   1.00   0.57   1SG   1134       ATOM   1134   CG2   VAL   138   −8.229   5.976   20.361   1.00   0.57   1SG   1135       ATOM   1135   C   VAL   138   −7.546   3.456   17.644   1.00   0.57   1SG   1136       ATOM   1136   O   VAL   138   −8.607   3.085   17.157   1.00   0.57   1SG   1137       ATOM   1137   N   ILE   139   −6.377   3.317   16.994   1.00   0.54   1SG   1138       ATOM   1138   CA   ILE   139   −6.462   2.724   15.705   1.00   0.54   1SG   1139       ATOM   1139   CB   ILE   139   −5.133   2.723   14.997   1.00   0.54   1SG   1140       ATOM   1140   CG2   ILE   139   −4.089   2.017   15.878   1.00   0.54   1SG   1141       ATOM   1141   CG1   ILE   139   −5.274   2.174   13.568   1.00   0.54   1SG   1142       ATOM   1142   CD1   ILE   139   −4.038   2.437   12.710   1.00   0.54   1SG   1143       ATOM   1143   C   ILE   139   −7.024   1.331   15.808   1.00   0.54   1SG   1144       ATOM   1144   O   ILE   139   −8.158   1.107   15.391   1.00   0.54   1SG   1145       ATOM   1145   N   HIS   140   −6.300   0.352   16.383   1.00   0.59   1SG   1146       ATOM   1146   CA   HIS   140   −6.922   −0.940   16.413   1.00   0.59   1SG   1147       ATOM   1147   ND1   HIS   140   −7.025   −4.060   17.635   1.00   0.59   1SG   1148       ATOM   1148   CG   HIS   140   −6.514   −3.446   16.513   1.00   0.59   1SG   1149       ATOM   1149   CB   HIS   140   −5.896   −2.079   16.510   1.00   0.59   1SG   1150       ATOM   1150   NE2   HIS   140   −7.307   −5.483   15.950   1.00   0.59   1SG   1151       ATOM   1151   CD2   HIS   140   −6.694   −4.329   15.493   1.00   0.59   1SG   1152       ATOM   1152   CE1   HIS   140   −7.486   −5.274   17.242   1.00   0.59   1SG   1153       ATOM   1153   C   HIS   140   −7.887   −1.126   17.547   1.00   0.59   1SG   1154       ATOM   1154   O   HIS   140   −9.099   −1.201   17.355   1.00   0.59   1SG   1155       ATOM   1155   N   GLU   141   −7.340   −1.175   18.781   1.00   0.69   1SG   1156       ATOM   1156   CA   GLU   141   −8.110   −1.550   19.936   1.00   0.69   1SG   1157       ATOM   1157   CB   GLU   141   −7.230   −2.028   21.105   1.00   0.69   1SG   1158       ATOM   1158   CG   GLU   141   −8.004   −2.855   22.133   1.00   0.69   1SG   1159       ATOM   1159   CD   GLU   141   −8.369   −4.183   21.476   1.00   0.69   1SG   1160       ATOM   1160   OE1   GLU   141   −9.436   −4.236   20.807   1.00   0.69   1SG   1161       ATOM   1161   OE2   GLU   141   −7.585   −5.158   21.627   1.00   0.69   1SG   1162       ATOM   1162   C   GLU   141   −9.010   −0.474   20.441   1.00   0.69   1SG   1163       ATOM   1163   O   GLU   141   −10.193   −0.702   20.693   1.00   0.69   1SG   1164       ATOM   1164   N   LYS   142   −8.464   0.743   20.586   1.00   0.70   1SG   1165       ATOM   1165   CA   LYS   142   −9.182   1.818   21.198   1.00   0.70   1SG   1166       ATOM   1166   CB   LYS   142   −8.289   3.011   21.586   1.00   0.70   1SG   1167       ATOM   1167   CG   LYS   142   −8.891   4.016   22.571   1.00   0.70   1SG   1168       ATOM   1168   CD   LYS   142   −7.859   5.010   23.114   1.00   0.70   1SG   1169       ATOM   1169   CE   LYS   142   −8.392   5.922   24.221   1.00   0.70   1SG   1170       ATOM   1170   NZ   LYS   142   −9.408   6.848   23.695   1.00   0.70   1SG   1171       ATOM   1171   C   LYS   142   −10.329   2.243   20.336   1.00   0.70   1SG   1172       ATOM   1172   O   LYS   142   −11.334   2.730   20.847   1.00   0.70   1SG   1173       ATOM   1173   N   ILE   143   −10.225   2.157   18.998   1.00   0.64   1SG   1174       ATOM   1174   CA   ILE   143   −11.420   2.523   18.293   1.00   0.64   1SG   1175       ATOM   1175   CB   ILE   143   −11.277   2.746   16.808   1.00   0.64   1SG   1176       ATOM   1176   CG2   ILE   143   −10.778   1.462   16.123   1.00   0.64   1SG   1177       ATOM   1177   CG1   ILE   143   −12.590   3.297   16.237   1.00   0.64   1SG   1178       ATOM   1178   CD1   ILE   143   −12.471   3.745   14.780   1.00   0.64   1SG   1179       ATOM   1179   C   ILE   143   −12.479   1.471   18.451   1.00   0.64   1SG   1180       ATOM   1180   O   ILE   143   −13.604   1.796   18.817   1.00   0 64   1SG   1181       ATOM   1181   N   GLU   144   −12.139   0.180   18.221   1.00   0.53   1SG   1182       ATOM   1182   CA   GLU   144   −13.142   −0.849   18.124   1.00   0.53   1SG   1183       ATOM   1183   CB   GLU   144   −12.543   −2.224   17.768   1.00   0.53   1SG   1184       ATOM   1184   CG   GLU   144   −13.585   −3.311   17.476   1.00   0.53   1SG   1185       ATOM   1185   CD   GLU   144   −12.845   −4.610   17.177   1.00   0.53   1SG   1186       ATOM   1186   OE1   GLU   144   −11.641   −4.692   17.539   1.00   0.53   1SG   1187       ATOM   1187   OE2   GLU   144   −13.469   −5.537   16.594   1.00   0.53   1SG   1188       ATOM   1188   C   GLU   144   −13.913   −1.038   19.391   1.00   0.53   1SG   1189       ATOM   1189   O   GLU   144   −15.057   −0.601   19.505   1.00   0.53   1SG   1190       ATOM   1190   N   ASN   145   −13.299   −1.697   20.390   1.00   0.50   1SG   1191       ATOM   1191   CA   ASN   145   −13.997   −1.988   21.609   1.00   0.50   1SG   1192       ATOM   1192   CB   ASN   145   −13.327   −3.111   22.419   1.00   0.50   1SG   1193       ATOM   1193   CG   ASN   145   −13.538   −4.401   21.638   1.00   0.50   1SG   1194       ATOM   1194   OD1   ASN   145   −14.531   −4.551   20.927   1.00   0.50   1SG   1195       ATOM   1195   ND2   ASN   145   −12.584   −5.361   21.768   1.00   0.50   1SG   1196       ATOM   1196   C   ASN   145   −14.015   −0.753   22.433   1.00   0.50   1SG   1197       ATOM   1197   O   ASN   145   −14.990   −0.442   23.115   1.00   0.50   1SG   1198       ATOM   1198   N   PHE   146   −12.899   −0.018   22.361   1.00   0.71   1SG   1199       ATOM   1199   CA   PHE   146   −12.681   1.181   23.097   1.00   0.71   1SG   1200       ATOM   1200   CB   PHE   146   −11.206   1.535   23.306   1.00   0.71   1SG   1201       ATOM   1201   CG   PHE   146   −10.701   0.454   24.198   1.00   0.71   1SG   1202       ATOM   1202   CD1   PHE   146   −10.867   0.539   25.562   1.00   0.71   1SG   1203       ATOM   1203   CD2   PHE   146   −10.076   −0.654   23.672   1.00   0.71   1SG   1204       ATOM   1204   CE1   PHE   146   −10.412   −0.460   26.390   1.00   0.71   1SG   1205       ATOM   1205   CE2   PHE   146   −9.618   −1.656   24.494   1.00   0.71   1SG   1206       ATOM   1206   CZ   PHE   146   −9.785   −1.560   25.855   1.00   0.71   1SG   1207       ATOM   1207   C   PHE   146   −13.459   2.302   22.508   1.00   0.71   1SG   1208       ATOM   1208   O   PHE   146   −13.316   3.429   22.966   1.00   0.71   1SG   1209       ATOM   1209   N   GLU   147   −14.196   2.056   21.403   1.00   0.61   1SG   1210       ATOM   1210   CA   GLU   147   −15.010   3.096   20.831   1.00   0.61   1SG   1211       ATOM   1211   CB   GLU   147   −16.024   2.593   19.783   1.00   0.61   1SG   1212       ATOM   1212   CG   GLU   147   −17.045   1.594   20.335   1.00   0.61   1SG   1213       ATOM   1213   CD   GLU   147   −17.950   1.160   19.190   1.00   0.61   1SG   1214       ATOM   1214   OE1   GLU   147   −17.440   1.052   18.043   1.00   0.61   1SG   1215       ATOM   1215   OE2   GLU   147   −19.161   0.925   19.445   1.00   0.61   1SG   1216       ATOM   1216   C   GLU   147   −15.841   3.639   21.942   1.00   0.61   1SG   1217       ATOM   1217   O   GLU   147   −16.037   4.847   22.052   1.00   0.61   1SG   1218       ATOM   1218   N   ARG   148   −16.328   2.741   22.814   1.00   0.38   1SG   1219       ATOM   1219   CA   ARG   148   −17.138   3.158   23.913   1.00   0.38   1SG   1220       ATOM   1220   CB   ARG   148   −17.491   1.990   24.849   1.00   0.38   1SG   1221       ATOM   1221   CG   ARG   148   −18.208   0.831   24.149   1.00   0.38   1SG   1222       ATOM   1222   CD   ARG   148   −18.484   −0.357   25.074   1.00   0.38   1SG   1223       ATOM   1223   NE   ARG   148   −18.893   −1.518   24.232   1.00   0.38   1SG   1224       ATOM   1224   CZ   ARG   148   −20.202   −1.697   23.890   1.00   0.38   1SG   1225       ATOM   1225   NH1   ARG   148   −21.137   −0.775   24.261   1.00   0.38   1SG   1226       ATOM   1226   NH2   ARG   148   −20.577   −2.805   23.187   1.00   0.38   1SG   1227       ATOM   1227   C   ARG   148   −16.307   4.123   24.690   1.00   0.38   1SG   1228       ATOM   1228   O   ARG   148   −16.776   5.167   25.128   1.00   0.38   1SG   1229       ATOM   1229   N   LEU   149   −15.021   3.805   24.882   1.00   0.40   1SG   1230       ATOM   1230   CA   LEU   149   −14.174   4.693   25.618   1.00   0.40   1SG   1231       ATOM   1231   CB   LEU   149   −12.777   4.087   25.846   1.00   0.40   1SG   1232       ATOM   1232   CG   LEU   149   −11.844   4.935   26.732   1.00   0.40   1SG   1233       ATOM   1233   CD2   LEU   149   −12.509   5.238   28.085   1.00   0.40   1SG   1234       ATOM   1234   CD1   LEU   149   −11.351   6.205   26.020   1.00   0.40   1SG   1235       ATOM   1235   C   LEU   149   −14.051   5.990   24.867   1.00   0.40   1SG   1236       ATOM   1236   O   LEU   149   −14.210   7.062   25.449   1.00   0.40   1SG   1237       ATOM   1237   N   LEU   150   −13.774   5.926   23.547   1.00   0.35   1SG   1238       ATOM   1238   CA   LEU   150   −13.589   7.118   22.772   1.00   0.35   1SG   1239       ATOM   1239   CB   LEU   150   −13.366   6.774   21.288   1.00   0.35   1SG   1240       ATOM   1240   CG   LEU   150   −13.241   7.984   20.344   1.00   0.35   1SG   1241       ATOM   1241   CD2   LEU   150   −13.479   7.573   18.881   1.00   0.35   1SG   1242       ATOM   1242   CD1   LEU   150   −11.921   8.739   20.558   1.00   0.35   1SG   1243       ATOM   1243   C   LEU   150   −14.833   7.949   22.816   1.00   0.35   1SG   1244       ATOM   1244   O   LEU   150   −14.854   9.009   23.440   1.00   0.35   1SG   1245       ATOM   1245   N   ARG   151   −15.907   7.478   22.146   1.00   0.28   1SG   1246       ATOM   1246   CA   ARG   151   −17.133   8.229   22.099   1.00   0.28   1SG   1247       ATOM   1247   CB   ARG   151   −18.069   7.874   20.928   1.00   0.28   1SG   1248       ATOM   1248   CG   ARG   151   −17.709   8.505   19.584   1.00   0.28   1SG   1249       ATOM   1249   CD   ARG   151   −18.946   8.906   18.768   1.00   0.28   1SG   1250       ATOM   1250   NE   ARG   151   −19.716   7.683   18.419   1.00   0.28   1SG   1251       ATOM   1251   CZ   ARG   151   −19.465   7.043   17.242   1.00   0.28   1SG   1252       ATOM   1252   NH1   ARG   151   −18.464   7.491   16.429   1.00   0.28   1SG   1253       ATOM   1253   NH2   ARG   151   −20.221   5.967   16.874   1.00   0.28   1SG   1254       ATOM   1254   C   ARG   151   −17.998   8.064   23.308   1.00   0.28   1SG   1255       ATOM   1255   O   ARG   151   −18.441   9.044   23.905   1.00   0.28   1SG   1256       ATOM   1256   N   ALA   152   −18.235   6.801   23.707   1.00   0.33   1SG   1257       ATOM   1257   CA   ALA   152   −19.273   6.484   24.651   1.00   0.33   1SG   1258       ATOM   1258   CB   ALA   152   −19.486   4.970   24.851   1.00   0.33   1SG   1259       ATOM   1259   C   ALA   152   −19.089   7.099   25.998   1.00   0.33   1SG   1260       ATOM   1260   O   ALA   152   −20.032   7.673   26.539   1.00   0.33   1SG   1261       ATOM   1261   N   VAL   153   −17.889   7.018   26.590   1.00   0.46   1SG   1262       ATOM   1262   CA   VAL   153   −17.769   7.548   27.913   1.00   0.46   1SG   1263       ATOM   1263   CB   VAL   153   −16.411   7.356   28.522   1.00   0.46   1SG   1264       ATOM   1264   CG1   VAL   153   −15.405   8.203   27.723   1.00   0.46   1SG   1265       ATOM   1265   CG2   VAL   153   −16.481   7.722   30.017   1.00   0.46   1SG   1266       ATOM   1266   C   VAL   153   −18.020   9.012   27.823   1.00   0.46   1SG   1267       ATOM   1267   O   VAL   153   −18.050   9.576   26.730   1.00   0.46   1SG   1268       ATOM   1268   N   TYR   154   −18.239   9.672   28.973   1.00   0.49   1SG   1269       ATOM   1269   CA   TYR   154   −18.430   11.085   28.896   1.00   0.49   1SG   1270       ATOM   1270   CB   TYR   154   −19.088   11.704   30.149   1.00   0.49   1SG   1271       ATOM   1271   CG   TYR   154   −20.554   11.408   30.178   1.00   0.49   1SG   1272       ATOM   1272   CD1   TYR   154   −21.415   12.146   29.397   1.00   0.49   1SG   1273       ATOM   1273   CD2   TYR   154   −21.078   10.426   30.991   1.00   0.49   1SG   1274       ATOM   1274   CE1   TYR   154   −22.768   11.901   29.411   1.00   0.49   1SG   1275       ATOM   1275   CE2   TYR   154   −22.434   10.176   31.010   1.00   0.49   1SG   1276       ATOM   1276   CZ   TYR   154   −23.283   10.914   30.216   1.00   0.49   1SG   1277       ATOM   1277   OH   TYR   154   −24.674   10.668   30.225   1.00   0.49   1SG   1278       ATOM   1278   C   TYR   154   −17.075   11.695   28.762   1.00   0.49   1SG   1279       ATOM   1279   O   TYR   154   −16.733   12.617   29.501   1.00   0.49   1SG   1280       ATOM   1280   N   ALA   155   −16.249   11.205   27.815   1.00   0.37   1SG   1281       ATOM   1281   CA   ALA   155   −14.998   11.879   27.672   1.00   0.37   1SG   1282       ATOM   1282   CB   ALA   155   −13.806   10.919   27.659   1.00   0.37   1SG   1283       ATOM   1283   C   ALA   155   −14.954   12.612   26.367   1.00   0.37   1SG   1284       ATOM   1284   O   ALA   155   −14.008   12.382   25.609   1.00   0.37   1SG   1285       ATOM   1285   N   PRO   156   −15.881   13.482   26.015   1.00   0.36   1SG   1286       ATOM   1286   CA   PRO   156   −15.639   14.188   24.804   1.00   0.36   1SG   1287       ATOM   1287   CD   PRO   156   −17.313   13.375   26.265   1.00   0.36   1SG   1288       ATOM   1288   CB   PRO   156   −16.979   14.701   24.279   1.00   0.36   1SG   1289       ATOM   1289   CG   PRO   156   −17.932   14.534   25.469   1.00   0.36   1SG   1290       ATOM   1290   C   PRO   156   −14.630   15.257   24.979   1.00   0.36   1SG   1291       ATOM   1291   O   PRO   156   −13.841   15.445   24.065   1.00   0.36   1SG   1292       ATOM   1292   N   GLN   157   −14.614   15.954   26.133   1.00   0.47   1SG   1293       ATOM   1293   CA   GLN   157   −13.701   17.056   26.258   1.00   0.47   1SG   1294       ATOM   1294   CB   GLN   157   −13.931   17.894   27.534   1.00   0.47   1SG   1295       ATOM   1295   CG   GLN   157   −15.219   18.714   27.512   1.00   0.47   1SG   1296       ATOM   1296   CD   GLN   157   −14.903   20.015   26.805   1.00   0.47   1SG   1297       ATOM   1297   OE1   GLN   157   −15.753   20.597   26.132   1.00   0.47   1SG   1298       ATOM   1298   NE2   GLN   157   −13.643   20.496   26.985   1.00   0.47   1SG   1299       ATOM   1299   C   GLN   157   −12.289   16.580   26.325   1.00   0.47   1SG   1300       ATOM   1300   O   GLN   157   −11.489   16.793   25.415   1.00   0.47   1SG   1301       ATOM   1301   N   ASN   158   −11.967   15.912   27.442   1.00   0.54   1SG   1302       ATOM   1302   CA   ASN   158   −10.639   15.479   27.741   1.00   0.54   1SG   1303       ATOM   1303   CB   ASN   158   −10.476   15.053   29.215   1.00   0.54   1SG   1304       ATOM   1304   CG   ASN   158   −11.503   13.973   29.546   1.00   0.54   1SG   1305       ATOM   1305   OD1   ASN   158   −12.461   13.736   28.813   1.00   0.54   1SG   1306       ATOM   1306   ND2   ASN   158   −11.316   13.306   30.716   1.00   0.54   1SG   1307       ATOM   1307   C   ASN   158   −10.182   14.393   26.825   1.00   0.54   1SG   1308       ATOM   1308   O   ASN   158   −9.062   14.464   26.325   1.00   0.54   1SG   1309       ATOM   1309   N   ILE   159   −11.015   13.368   26.554   1.00   0.67   1SG   1310       ATOM   1310   CA   ILE   159   −10.500   12.330   25.709   1.00   0.67   1SG   1311       ATOM   1311   CB   ILE   159   −11.029   10.965   26.033   1.00   0.67   1SG   1312       ATOM   1312   CG2   ILE   159   −10.689   10.048   24.849   1.00   0.67   1SG   1313       ATOM   1313   CG1   ILE   159   −10.480   10.465   27.376   1.00   0.67   1SG   1314       ATOM   1314   CD1   ILE   159   −10.960   11.252   28.586   1.00   0.67   1SG   1315       ATOM   1315   C   ILE   159   −10.870   12.619   24.294   1.00   0.67   1SG   1316       ATOM   1316   O   ILE   159   −12.043   12.751   23.946   1.00   0.67   1SG   1317       ATOM   1317   N   TYR   160   −9.840   12.732   23.439   1.00   0.97   1SG   1318       ATOM   1318   CA   TYR   160   −10.073   12.970   22.051   1.00   0.97   1SG   1319       ATOM   1319   CB   TYR   160   −9.777   14.398   21.548   1.00   0.97   1SG   1320       ATOM   1320   CG   TYR   160   −10.994   15.238   21.646   1.00   0.97   1SG   1321       ATOM   1321   CD1   TYR   160   −12.038   14.998   20.779   1.00   0.97   1SG   1322       ATOM   1322   CD2   TYR   160   −11.083   16.280   22.535   1.00   0.97   1SG   1323       ATOM   1323   CE1   TYR   160   −13.184   15.756   20.819   1.00   0.97   1SG   1324       ATOM   1324   CE2   TYR   160   −12.224   17.047   22.581   1.00   0.97   1SG   1325       ATOM   1325   CZ   TYR   160   −13.278   16.785   21.729   1.00   0.97   1SG   1326       ATOM   1326   OH   TYR   160   −14.449   17.573   21.781   1.00   0.97   1SG   1327       ATOM   1327   C   TYR   160   −9.191   12.105   21.223   1.00   0.97   1SG   1328       ATOM   1328   O   TYR   160   −9.650   11.202   20.527   1.00   0.97   1SG   1329       ATOM   1329   N   CYS   161   −7.875   12.353   21.284   1.00   1.07   1SG   1330       ATOM   1330   CA   CYS   161   −7.027   11.744   20.306   1.00   1.07   1SG   1331       ATOM   1331   CB   CYS   161   −5.782   12.565   19.951   1.00   1.07   1SG   1332       ATOM   1332   SG   CYS   161   −5.948   14.333   20.286   1.00   1.07   1SG   1333       ATOM   1333   C   CYS   161   −6.345   10.579   20.918   1.00   1.07   1SG   1334       ATOM   1334   O   CYS   161   −6.564   10.208   22.070   1.00   1.07   1SG   1335       ATOM   1335   N   VAL   162   −5.513   9.972   20.052   1.00   0.82   1SG   1336       ATOM   1336   CA   VAL   162   −4.523   8.978   20.337   1.00   0.82   1SG   1337       ATOM   1337   CB   VAL   162   −5.024   7.571   20.276   1.00   0.82   1SG   1338       ATOM   1338   CG1   VAL   162   −3.830   6.602   20.235   1.00   0.82   1SG   1339       ATOM   1339   CG2   VAL   162   −5.903   7.359   21.520   1.00   0.82   1SG   1340       ATOM   1340   C   VAL   162   −3.485   9.209   19.282   1.00   0.82   1SG   1341       ATOM   1341   O   VAL   162   −3.834   9.356   18.113   1.00   0.82   1SG   1342       ATOM   1342   N   HIS   163   −2.187   9.268   19.657   1.00   0.78   1SG   1343       ATOM   1343   CA   HIS   163   −1.188   9.642   18.687   1.00   0.78   1SG   1344       ATOM   1344   ND1   HIS   163   0.733   12.570   17.477   1.00   0.78   1SG   1345       ATOM   1345   CG   HIS   163   −0.407   11.802   17.409   1.00   0.78   1SG   1346       ATOM   1346   CB   HIS   163   −1.100   11.177   18.584   1.00   0.78   1SG   1347       ATOM   1347   NE2   HIS   163   0.073   12.618   15.359   1.00   0.78   1SG   1348       ATOM   1348   CD2   HIS   163   −0.790   11.839   16.106   1.00   0.78   1SG   1349       ATOM   1349   CE1   HIS   163   0.969   13.037   16.229   1.00   0.78   1SG   1350       ATOM   1350   C   HIS   163   0.152   9.072   19.095   1.00   0.78   1SG   1351       ATOM   1351   O   HIS   163   0.213   8.137   19.891   1.00   0.78   1SG   1352       ATOM   1352   N   VAL   164   1.252   9.621   18.514   1.00   0.86   1SG   1353       ATOM   1353   CA   VAL   164   2.644   9.241   18.693   1.00   0.86   1SG   1354       ATOM   1354   CB   VAL   164   3.412   9.525   17.414   1.00   0.86   1SG   1355       ATOM   1355   CG1   VAL   164   2.569   10.523   16.631   1.00   0.86   1SG   1356       ATOM   1356   CG2   VAL   164   4.783   10.186   17.646   1.00   0.86   1SG   1357       ATOM   1357   C   VAL   164   3.274   9.931   19.891   1.00   0.86   1SG   1358       ATOM   1358   O   VAL   164   2.682   10.839   20.464   1.00   0.86   1SG   1359       ATOM   1359   N   ASP   165   4.496   9.486   20.308   1.00   0.65   1SG   1360       ATOM   1360   CA   ASP   165   5.281   9.965   21.425   1.00   0.65   1SG   1361       ATOM   1361   CB   ASP   165   6.230   8.882   21.952   1.00   0.65   1SG   1362       ATOM   1362   CG   ASP   165   6.847   9.339   23.265   1.00   0.65   1SG   1363       ATOM   1363   OD1   ASP   165   7.663   10.291   23.212   1.00   0.65   1SG   1364       ATOM   1364   OD2   ASP   165   6.535   8.746   24.331   1.00   0.65   1SG   1365       ATOM   1365   C   ASP   165   6.171   11.113   21.022   1.00   0.65   1SG   1366       ATOM   1366   O   ASP   165   6.876   11.054   20.015   1.00   0.65   1SG   1367       ATOM   1367   N   GLU   166   6.167   12.192   21.838   1.00   0.65   1SG   1368       ATOM   1368   CA   GLU   166   6.939   13.385   21.593   1.00   0.65   1SG   1369       ATOM   1369   CB   GLU   166   6.655   14.470   22.649   1.00   0.65   1SG   1370       ATOM   1370   CG   GLU   166   5.281   15.130   22.512   1.00   0.65   1SG   1371       ATOM   1371   CD   GLU   166   5.509   16.483   21.854   1.00   0.65   1SG   1372       ATOM   1372   OE1   GLU   166   6.548   17.116   22.180   1.00   0.65   1SG   1373       ATOM   1373   OE2   GLU   166   4.656   16.913   21.033   1.00   0.65   1SG   1374       ATOM   1374   C   GLU   166   8.410   13.107   21.650   1.00   0.65   1SG   1375       ATOM   1375   O   GLU   166   9.137   13.378   20.695   1.00   0.65   1SG   1376       ATOM   1376   N   LYS   167   8.906   12.544   22.766   1.00   0.87   1SG   1377       ATOM   1377   CA   LYS   167   10.315   12.297   22.804   1.00   0.87   1SG   1378       ATOM   1378   CB   LYS   167   11.107   13.084   23.857   1.00   0.87   1SG   1379       ATOM   1379   CG   LYS   167   11.577   14.438   23.321   1.00   0.87   1SG   1380       ATOM   1380   CD   LYS   167   12.484   14.302   22.090   1.00   0.87   1SG   1381       ATOM   1331   CE   LYS   167   13.071   15.621   21.578   1.00   0.87   1SG   1382       ATOM   1382   NZ   LYS   167   14.323   15.939   22.298   1.00   0.87   1SG   1383       ATOM   1383   C   LYS   167   10.545   10.855   23.013   1.00   0.87   1SG   1384       ATOM   1384   O   LYS   167   10.785   10.380   24.123   1.00   0.87   1SG   1385       ATOM   1385   N   SER   168   10.540   10.114   21.898   1.00   0.78   1SG   1386       ATOM   1386   CA   SER   168   10.787   8.715   21.979   1.00   0.78   1SG   1387       ATOM   1387   CB   SER   168   9.717   7.874   21.261   1.00   0.78   1SG   1388       ATOM   1388   OG   SER   168   9.618   8.267   19.900   1.00   0.78   1SG   1389       ATOM   1389   C   SER   168   12.102   8.426   21.329   1.00   0.78   1SG   1390       ATOM   1390   O   SER   168   12.135   7.847   20.245   1.00   0.78   1SG   1391       ATOM   1391   N   PRO   169   13.211   8.794   21.910   1.00   0.54   1SG   1392       ATOM   1392   CA   PRO   169   14.448   8.382   21.334   1.00   0.54   1SG   1393       ATOM   1393   CD   PRO   169   13.384   9.981   22.717   1.00   0.54   1SG   1394       ATOM   1394   CB   PRO   169   15.551   9.229   21.960   1.00   0.54   1SG   1395       ATOM   1395   CG   PRO   169   14.857   9.919   23.133   1.00   0.54   1SG   1396       ATOM   1396   C   PRO   169   14.508   6.957   21.715   1.00   0.54   1SG   1397       ATOM   1397   O   PRO   169   13.865   6.577   22.693   1.00   0.54   1SG   1398       ATOM   1398   N   GLU   170   15.255   6.146   20.966   1.00   0.53   1SG   1399       ATOM   1399   CA   GLU   170   15.229   4.755   21.268   1.00   0.53   1SG   1400       ATOM   1400   CB   GLU   170   16.024   3.941   20.232   1.00   0.53   1SG   1401       ATOM   1401   CG   GLU   170   15.733   2.439   20.244   1.00   0.53   1SG   1402       ATOM   1402   CD   GLU   170   16.938   1.725   20.832   1.00   0.53   1SG   1403       ATOM   1403   OE1   GLU   170   18.073   2.227   20.617   1.00   0.53   1SG   1404       ATOM   1404   OE2   GLU   170   16.750   0.664   21.483   1.00   0.53   1SG   1405       ATOM   1405   C   GLU   170   15.770   4.566   22.649   1.00   0.53   1SG   1406       ATOM   1406   O   GLU   170   15.247   3.770   23.428   1.00   0.53   1SG   1407       ATOM   1407   N   THR   171   16.822   5.317   23.017   1.00   0.70   1SG   1408       ATOM   1408   CA   THR   171   17.374   5.100   24.319   1.00   0.70   1SG   1409       ATOM   1409   CB   THR   171   18.658   5.817   24.578   1.00   0.70   1SG   1410       ATOM   1410   OG1   THR   171   18.486   7.227   24.489   1.00   0.70   1SG   1411       ATOM   1411   CG2   THR   171   19.702   5.259   23.592   1.00   0.70   1SG   1412       ATOM   1412   C   THR   171   16.420   5.495   25.393   1.00   0.70   1SG   1413       ATOM   1413   O   THR   171   16.274   4.753   26.360   1.00   0.70   1SG   1414       ATOM   1414   N   PHE   172   15.709   6.636   25.295   1.00   0.85   1SG   1415       ATOM   1415   CA   PHE   172   14.995   6.883   26.510   1.00   0.85   1SG   1416       ATOM   1416   CB   PHE   172   15.499   8.075   27.357   1.00   0.85   1SG   1417       ATOM   1417   CG   PHE   172   15.667   9.348   26.610   1.00   0.85   1SG   1418       ATOM   1418   CD1   PHE   172   14.616   10.215   26.418   1.00   0.85   1SG   1419       ATOM   1419   CD2   PHE   172   16.912   9.685   26.131   1.00   0.85   1SG   1420       ATOM   1420   CE1   PHE   172   14.804   11.401   25.747   1.00   0.85   1SG   1421       ATOM   1421   CE2   PHE   172   17.108   10.865   25.453   1.00   0.85   1SG   1422       ATOM   1422   CZ   PHE   172   16.049   11.721   25.262   1.00   0.85   1SG   1423       ATOM   1423   C   PHE   172   13.507   6.802   26.443   1.00   0.85   1SG   1424       ATOM   1424   O   PHE   172   12.795   7.761   26.733   1.00   0.85   1SG   1425       ATOM   1425   N   LYS   173   13.018   5.596   26.098   1.00   0.88   1SG   1426       ATOM   1426   CA   LYS   173   11.635   5.222   26.158   1.00   0.88   1SG   1427       ATOM   1427   CB   LYS   173   10.971   5.092   24.776   1.00   0.88   1SG   1428       ATOM   1428   CG   LYS   173   10.534   6.424   24.157   1.00   0.88   1SG   1429       ATOM   1429   CD   LYS   173   9.348   7.078   24.875   1.00   0.88   1SG   1430       ATOM   1430   CE   LYS   173   9.623   7.473   26.327   1.00   0.88   1SG   1431       ATOM   1431   NZ   LYS   173   10.298   8.788   26.380   1.00   0.88   1SG   1432       ATOM   1432   C   LYS   173   11.661   3.867   26.800   1.00   0.88   1SG   1433       ATOM   1433   O   LYS   173   12.502   3.040   26.456   1.00   0.88   1SG   1434       ATOM   1434   N   GLU   174   10.767   3.590   27.769   1.00   0.59   1SG   1435       ATOM   1435   CA   GLU   174   10.864   2.300   28.388   1.00   0.59   1SG   1436       ATOM   1436   CB   GLU   174   11.043   2.320   29.916   1.00   0.59   1SG   1437       ATOM   1437   CG   GLU   174   11.237   0.909   30.472   1.00   0.59   1SG   1438       ATOM   1438   CD   GLU   174   11.955   1.018   31.801   1.00   0.59   1SG   1439       ATOM   1439   OE1   GLU   174   13.100   1.541   31.807   1.00   0.59   1SG   1440       ATOM   1440   OE2   GLU   174   11.377   0.574   32.827   1.00   0.59   1SG   1441       ATOM   1441   C   GLU   174   9.644   1.515   28.064   1.00   0.59   1SG   1442       ATOM   1442   O   GLU   174   8.542   2.042   27.974   1.00   0.59   1SG   1443       ATOM   1443   N   ALA   175   9.823   0.199   27.903   1.00   0.31   1SG   1444       ATOM   1444   CA   ALA   175   8.771   −0.674   27.485   1.00   0.31   1SG   1445       ATOM   1445   CB   ALA   175   9.258   −2.107   27.230   1.00   0.31   1SG   1446       ATOM   1446   C   ALA   175   7.652   −0.766   28.475   1.00   0.31   1SG   1447       ATOM   1447   O   ALA   175   6.484   −0.873   28.098   1.00   0.31   1SG   1448       ATOM   1448   N   VAL   176   7.987   −0.722   29.772   1.00   0.55   1SG   1449       ATOM   1449   CA   VAL   176   7.042   −1.050   30.798   1.00   0.55   1SG   1450       ATOM   1450   CB   VAL   176   7.674   −1.111   32.157   1.00   0.55   1SG   1451       ATOM   1451   CG1   VAL   176   6.590   −1.437   33.201   1.00   0.55   1SG   1452       ATOM   1452   CG2   VAL   176   8.807   −2.151   32.100   1.00   0.55   1SG   1453       ATOM   1453   C   VAL   176   5.818   −0.174   30.915   1.00   0.55   1SG   1454       ATOM   1454   O   VAL   176   4.716   −0.714   30.997   1.00   0.55   1SG   1455       ATOM   1455   N   LYS   177   5.905   1.174   30.913   1.00   0.85   1SG   1456       ATOM   1456   CA   LYS   177   4.683   1.816   31.337   1.00   0.85   1SG   1457       ATOM   1457   CB   LYS   177   4.870   2.815   32.484   1.00   0.85   1SG   1458       ATOM   1458   CG   LYS   177   3.536   3.268   33.078   1.00   0.85   1SG   1459       ATOM   1459   CD   LYS   177   2.773   2.168   33.826   1.00   0.85   1SG   1460       ATOM   1460   CE   LYS   177   1.985   1.218   32.920   1.00   0.85   1SG   1461       ATOM   1461   NZ   LYS   177   1.175   0.294   33.746   1.00   0.85   1SG   1462       ATOM   1462   C   LYS   177   3.894   2.507   30.268   1.00   0.85   1SG   1463       ATOM   1463   O   LYS   177   4.366   3.394   29.566   1.00   0.85   1SG   1464       ATOM   1464   N   ALA   178   2.589   2.191   30.267   1.00   0.89   1SG   1465       ATOM   1465   CA   ALA   178   1.564   2.553   29.331   1.00   0.89   1SG   1466       ATOM   1466   CB   ALA   178   0.212   1.911   29.694   1.00   0.89   1SG   1467       ATOM   1467   C   ALA   178   1.331   4.034   29.225   1.00   0.89   1SG   1468       ATOM   1468   O   ALA   178   0.819   4.468   28.196   1.00   0.89   1SG   1469       ATOM   1469   N   ILE   179   1.667   4.825   30.270   1.00   0.99   1SG   1470       ATOM   1470   CA   ILE   179   1.350   6.235   30.415   1.00   0.99   1SG   1471       ATOM   1471   CB   ILE   179   2.256   7.028   31.330   1.00   0.99   1SG   1472       ATOM   1472   CG2   ILE   179   2.156   6.406   32.733   1.00   0.99   1SG   1473       ATOM   1473   CG1   ILE   179   3.699   7.115   30.804   1.00   0.99   1SG   1474       ATOM   1474   CD1   ILE   179   4.457   5.796   30.858   1.00   0.99   1SG   1475       ATOM   1475   C   ILE   179   1.245   7.002   29.124   1.00   0.99   1SG   1476       ATOM   1476   O   ILE   179   1.935   6.724   28.145   1.00   0.99   1SG   1477       ATOM   1477   N   ILE   180   0.366   8.037   29.150   1.00   0.94   1SG   1478       ATOM   1478   CA   ILE   180   −0.052   8.884   28.055   1.00   0.94   1SG   1479       ATOM   1479   CB   ILE   180   −1.547   8.892   27.962   1.00   0.94   1SG   1480       ATOM   1480   CG2   ILE   180   −1.989   7.436   27.733   1.00   0.94   1SG   1481       ATOM   1481   CG1   ILE   180   −2.147   9.487   29.253   1.00   0.94   1SG   1482       ATOM   1482   CD1   ILE   180   −3.667   9.620   29.233   1.00   0.94   1SG   1483       ATOM   1483   C   ILE   180   0.411   10.308   28.334   1.00   0.94   1SG   1484       ATOM   1484   O   ILE   180   1.161   10.517   29.286   1.00   0.94   1SG   1485       ATOM   1485   N   SER   181   0.013   11.320   27.498   1.00   0.69   1SG   1486       ATOM   1486   CA   SER   181   0.491   12.686   27.680   1.00   0.69   1SG   1487       ATOM   1487   CB   SER   181   1.580   13.111   26.678   1.00   0.69   1SG   1488       ATOM   1488   OG   SER   181   2.799   12.449   26.953   1.00   0.69   1SG   1489       ATOM   1489   C   SER   181   −0.587   13.737   27.531   1.00   0.69   1SG   1490       ATOM   1490   O   SER   181   −1.555   13.569   26.791   1.00   0.69   1SG   1491       ATOM   1491   N   CYS   182   −0.417   14.858   28.282   1.00   0.46   1SG   1492       ATOM   1492   CA   CYS   182   −1.256   16.035   28.285   1.00   0.46   1SG   1493       ATOM   1493   CB   CYS   182   −0.966   16.974   29.464   1.00   0.46   1SG   1494       ATOM   1494   SG   CYS   182   −2.031   18.445   29.440   1.00   0.46   1SG   1495       ATOM   1495   C   CYS   182   −1.056   16.839   27.041   1.00   0.46   1SG   1496       ATOM   1496   O   CYS   182   −2.011   17.340   26.449   1.00   0.46   1SG   1497       ATOM   1497   N   PHE   183   0.209   17.014   26.621   1.00   0.27   1SG   1498       ATOM   1498   CA   PHE   183   0.432   17.771   25.430   1.00   0.27   1SG   1499       ATOM   1499   CB   PHE   183   1.936   17.917   25.081   1.00   0.27   1SG   1500       ATOM   1500   CG   PHE   183   2.119   18.927   23.996   1.00   0.27   1SG   1501       ATOM   1501   CD1   PHE   183   2.242   20.262   24.309   1.00   0.27   1SG   1502       ATOM   1502   CD2   PHE   183   2.166   18.557   22.670   1.00   0.27   1SG   1503       ATOM   1503   CE1   PHE   183   2.409   21.208   23.325   1.00   0.27   1SG   1504       ATOM   1504   CE2   PHE   183   2.332   19.499   21.680   1.00   0.27   1SG   1505       ATOM   1505   CZ   PHE   183   2.455   20.829   22.005   1.00   0.27   1SG   1506       ATOM   1506   C   PHE   183   −0.232   16.940   24.400   1.00   0.27   1SG   1507       ATOM   1507   O   PHE   183   −0.140   15.716   24.495   1.00   0.27   1SG   1508       ATOM   1508   N   PRO   184   −0.942   17.561   23.480   1.00   0.22   1SG   1509       ATOM   1509   CA   PRO   184   −1.636   16.859   22.444   1.00   0.22   1SG   1510       ATOM   1510   CD   PRO   184   −0.789   18.975   23.176   1.00   0.22   1SG   1511       ATOM   1511   CB   PRO   184   −2.126   17.920   21.459   1.00   0.22   1SG   1512       ATOM   1512   CG   PRO   184   −1.173   19.106   21.693   1.00   0.22   1SG   1513       ATOM   1513   C   PRO   184   −0.673   15.901   21.858   1.00   0.22   1SG   1514       ATOM   1514   O   PRO   184   0.406   16.312   21.431   1.00   0.22   1SG   1515       ATOM   1515   N   ASN   185   −1.086   14.625   21.813   1.00   0.20   1SG   1516       ATOM   1516   CA   ASN   185   −0.238   13.543   21.434   1.00   0.20   1SG   1517       ATOM   1517   CB   ASN   185   −0.999   12.226   21.317   1.00   0.20   1SG   1518       ATOM   1518   CG   ASN   185   −1.519   11.884   22.696   1.00   0.20   1SG   1519       ATOM   1519   OD1   ASN   185   −0.839   12.073   23.703   1.00   0.20   1SG   1520       ATOM   1520   ND2   ASN   185   −2.778   11.376   22.742   1.00   0.20   1SG   1521       ATOM   1521   C   ASN   185   0.370   13.904   20.134   1.00   0.20   1SG   1522       ATOM   1522   O   ASN   185   1.489   13.483   19.853   1.00   0.20   1SG   1523       ATOM   1523   N   VAL   186   −0.371   14.707   19.344   1.00   0.39   1SG   1524       ATOM   1524   CA   VAL   186   0.093   15.288   18.127   1.00   0.39   1SG   1525       ATOM   1525   CB   VAL   186   −0.733   16.466   17.721   1.00   0.39   1SG   1526       ATOM   1526   CG1   VAL   186   −0.187   17.038   16.406   1.00   0.39   1SG   1527       ATOM   1527   CG2   VAL   186   −2.221   16.099   17.774   1.00   0.39   1SG   1528       ATOM   1528   C   VAL   186   1.380   15.921   18.513   1.00   0.39   1SG   1529       ATOM   1529   O   VAL   186   1.380   17.016   19.074   1.00   0.39   1SG   1530       ATOM   1530   N   PHE   187   2.518   15.251   18.259   1.00   0.75   1SG   1531       ATOM   1531   CA   PHE   187   3.741   15.876   18.643   1.00   0.75   1SG   1532       ATOM   1532   CB   PHE   187   4.969   14.969   18.396   1.00   0.75   1SG   1533       ATOM   1533   CG   PHE   187   5.032   14.565   16.963   1.00   0.75   1SG   1534       ATOM   1534   CD1   PHE   187   4.237   13.544   16.494   1.00   0.75   1SG   1535       ATOM   1535   CD2   PHE   187   5.863   15.213   16.078   1.00   0.75   1SG   1536       ATOM   1536   CE1   PHE   187   4.281   13.166   15.172   1.00   0.75   1SG   1537       ATOM   1537   CE2   PHE   187   5.913   14.840   14.754   1.00   0.75   1SG   1538       ATOM   1538   CZ   PHE   187   5.121   13.814   14.297   1.00   0.75   1SG   1539       ATOM   1539   C   PHE   187   3.826   17.146   17.863   1.00   0.75   1SG   1540       ATOM   1540   O   PHE   187   3.891   18.237   18.417   1.00   0.75   1SG   1541       ATOM   1541   N   ILE   188   3.762   17.040   16.536   1.00   0.74   1SG   1542       ATOM   1542   CA   ILE   188   3.682   18.189   15.700   1.00   0.74   1SG   1543       ATOM   1543   CB   ILE   188   5.021   18.836   15.445   1.00   0.74   1SG   1544       ATOM   1544   CG2   ILE   188   5.958   17.839   14.739   1.00   0.74   1SG   1545       ATOM   1545   CG1   ILE   188   4.842   20.185   14.730   1.00   0.74   1SG   1546       ATOM   1546   CD1   ILE   188   6.100   21.055   14.749   1.00   0.74   1SG   1547       ATOM   1547   C   ILE   188   3.126   17.614   14.453   1.00   0.74   1SG   1548       ATOM   1548   O   ILE   188   3.608   17.845   13.344   1.00   0.74   1SG   1549       ATOM   1549   N   ALA   189   2.040   16.843   14.626   1.00   0.59   1SG   1550       ATOM   1550   CA   ALA   189   1.558   16.155   13.486   1.00   0.59   1SG   1551       ATOM   1551   CB   ALA   189   0.934   14.801   13.796   1.00   0.59   1SG   1552       ATOM   1552   C   ALA   189   0.523   16.974   12.828   1.00   0.59   1SG   1553       ATOM   1553   O   ALA   189   −0.654   16.835   13.134   1.00   0.59   1SG   1554       ATOM   1554   N   SER   190   0.933   17.855   11.898   1.00   0.73   1SG   1555       ATOM   1555   CA   SER   190   −0.046   18.591   11.158   1.00   0.73   1SG   1556       ATOM   1556   CB   SER   190   0.583   19.467   10.071   1.00   0.73   1SG   1557       ATOM   1557   OG   SER   190   1.443   20.432   10.659   1.00   0.73   1SG   1558       ATOM   1558   C   SER   190   −0.827   17.516   10.496   1.00   0.73   1SG   1559       ATOM   1559   O   SER   190   −2.056   17.538   10.465   1.00   0.73   1SG   1560       ATOM   1560   N   LYS   191   −0.093   16.524   9.966   1.00   0.94   1SG   1561       ATOM   1561   CA   LYS   191   −0.711   15.338   9.478   1.00   0.94   1SG   1562       ATOM   1562   CB   LYS   191   −0.049   14.774   8.210   1.00   0.94   1SG   1563       ATOM   1563   CG   LYS   191   −0.198   15.707   7.003   1.00   0.94   1SG   1564       ATOM   1564   CD   LYS   191   0.621   15.299   5.777   1.00   0.94   1SG   1565       ATOM   1565   CE   LYS   191   0.417   16.232   4.583   1.00   0.94   1SG   1566       ATOM   1566   NZ   LYS   191   −1.028   16.405   4.321   1.00   0.94   1SG   1567       ATOM   1567   C   LYS   191   −0.500   14.387   10.607   1.00   0.94   1SG   1568       ATOM   1568   O   LYS   191   0.560   13.777   10.734   1.00   0.94   1SG   1569       ATOM   1569   N   LEU   192   −1.521   14.271   11.476   1.00   0.99   1SG   1570       ATOM   1570   CA   LEU   192   −1.446   13.491   12.678   1.00   0.99   1SG   1571       ATOM   1571   CB   LEU   192   −2.720   13.542   13.541   1.00   0.99   1SG   1572       ATOM   1572   CG   LEU   192   −3.268   14.926   13.919   1.00   0.99   1SG   1573       ATOM   1573   CD2   LEU   192   −3.635   15.734   12.667   1.00   0.99   1SG   1574       ATOM   1574   CD1   LEU   192   −2.341   15.665   14.880   1.00   0.99   1SG   1575       ATOM   1575   C   LEU   192   −1.407   12.053   12.319   1.00   0.99   1SG   1576       ATOM   1576   O   LEU   192   −1.615   11.663   11.173   1.00   0.99   1SG   1577       ATOM   1577   N   VAL   193   −1.103   11.237   13.335   1.00   0.90   1SG   1578       ATOM   1578   CA   VAL   193   −1.271   9.835   13.239   1.00   0.90   1SG   1579       ATOM   1579   CB   VAL   193   −0.016   9.081   13.547   1.00   0.90   1SG   1580       ATOM   1580   CG1   VAL   193   1.037   9.453   12.497   1.00   0.90   1SG   1581       ATOM   1531   CG2   VAL   193   0.435   9.384   14.975   1.00   0.90   1SG   1582       ATOM   1582   C   VAL   193   −2.274   9.568   14.313   1.00   0.90   1SG   1583       ATOM   1583   O   VAL   193   −2.183   8.583   15.043   1.00   0.90   1SG   1584       ATOM   1584   N   ARG   194   −3.288   10.454   14.407   1.00   0.67   1SG   1585       ATOM   1585   CA   ARG   194   −4.236   10.338   15.472   1.00   0.67   1SG   1586       ATOM   1586   CB   ARG   194   −4.561   11.644   16.221   1.00   0.67   1SG   1587       ATOM   1587   CG   ARG   194   −3.529   12.197   17.202   1.00   0.67   1SG   1588       ATOM   1588   CD   ARG   194   −3.990   13.536   17.778   1.00   0.67   1SG   1589       ATOM   1589   NE   ARG   194   −4.222   14.411   16.593   1.00   0.67   1SG   1590       ATOM   1590   CZ   ARG   194   −5.225   15.338   16.524   1.00   0.67   1SG   1591       ATOM   1591   NH1   ARG   194   −6.075   15.484   17.582   1.00   0.67   1SG   1592       ATOM   1592   NH2   ARG   194   −5.346   16.148   15.424   1.00   0.67   1SG   1593       ATOM   1593   C   ARG   194   −5.574   9.954   14.960   1.00   0.67   1SG   1594       ATOM   1594   O   ARG   194   −5.871   10.004   13.769   1.00   0.67   1SG   1595       ATOM   1595   N   VAL   195   −6.398   9.543   15.941   1.00   0.46   1SG   1596       ATOM   1596   CA   VAL   195   −7.790   9.239   15.828   1.00   0.46   1SG   1597       ATOM   1597   CB   VAL   195   −8.176   8.098   16.722   1.00   0.46   1SG   1598       ATOM   1598   CG1   VAL   195   −9.703   8.016   16.833   1.00   0.46   1SG   1599       ATOM   1599   CG2   VAL   195   −7.531   6.814   16.159   1.00   0.46   1SG   1600       ATOM   1600   C   VAL   195   −8.473   10.463   16.339   1.00   0.46   1SG   1601       ATOM   1601   O   VAL   195   −8.490   10.707   17.548   1.00   0.46   1SG   1602       ATOM   1602   N   VAL   196   −9.045   11.280   15.439   1.00   0.43   1SG   1603       ATOM   1603   CA   VAL   196   −9.676   12.510   15.842   1.00   0.43   1SG   1604       ATOM   1604   CB   VAL   196   −8.979   13.741   15.309   1.00   0.43   1SG   1605       ATOM   1605   CG1   VAL   196   −9.687   15.020   15.779   1.00   0.43   1SG   1606       ATOM   1606   CG2   VAL   196   −7.502   13.661   15.701   1.00   0.43   1SG   1607       ATOM   1607   C   VAL   196   −11.052   12.567   15.260   1.00   0.43   1SG   1608       ATOM   1608   O   VAL   196   −11.362   11.889   14.284   1.00   0.43   1SG   1609       ATOM   1609   N   TYR   197   −11.941   13.344   15.907   1.00   0.38   1SG   1610       ATOM   1610   CA   TYR   197   −13.191   13.644   15.271   1.00   0.38   1SG   1611       ATOM   1611   CB   TYR   197   −14.196   14.457   16.112   1.00   0.38   1SG   1612       ATOM   1612   CG   TYR   197   −15.074   13.623   16.975   1.00   0.38   1SG   1613       ATOM   1613   CD1   TYR   197   −16.199   13.071   16.413   1.00   0.38   1SG   1614       ATOM   1614   CD2   TYR   197   −14.826   13.430   18.315   1.00   0.38   1SG   1615       ATOM   1615   CE1   TYR   197   −17.059   12.311   17.165   1.00   0.38   1SG   1616       ATOM   1616   CE2   TYR   197   −15.688   12.667   19.071   1.00   0.38   1SG   1617       ATOM   1617   CZ   TYR   197   −16.803   12.108   18.495   1.00   0.38   1SG   1618       ATOM   1618   OH   TYR   197   −17.692   11.332   19.265   1.00   0.38   1SG   1619       ATOM   1619   C   TYR   197   −12.794   14.606   14.208   1.00   0.38   1SG   1620       ATOM   1620   O   TYR   197   −12.574   15.782   14.496   1.00   0.38   1SG   1621       ATOM   1621   N   ALA   198   −12.695   14.141   12.950   1.00   0.50   1SG   1622       ATOM   1622   CA   ALA   198   −12.219   15.028   11.933   1.00   0.50   1SG   1623       ATOM   1623   CB   ALA   198   −12.084   14.361   10.553   1.00   0.50   1SG   1624       ATOM   1624   C   ALA   198   −13.163   16.170   11.784   1.00   0.50   1SG   1625       ATOM   1625   O   ALA   198   −12.750   17.330   11.772   1.00   0.50   1SG   1626       ATOM   1626   N   SER   199   −14.470   15.892   11.683   1.00   0.83   1SG   1627       ATOM   1627   CA   SER   199   −15.329   17.012   11.480   1.00   0.83   1SG   1628       ATOM   1628   CB   SER   199   −15.231   17.641   10.088   1.00   0.83   1SG   1629       ATOM   1629   OG   SER   199   −16.384   18.435   9.887   1.00   0.83   1SG   1630       ATOM   1630   C   SER   199   −16.744   16.609   11.604   1.00   0.83   1SG   1631       ATOM   1631   O   SER   199   −17.308   15.982   10.714   1.00   0.83   1SG   1632       ATOM   1632   N   TRP   200   −17.346   16.975   12.737   1.00   1.01   1SG   1633       ATOM   1633   CA   TRP   200   −18.732   16.781   12.941   1.00   1.01   1SG   1634       ATOM   1634   CB   TRP   200   −18.959   15.308   13.377   1.00   1.01   1SG   1635       ATOM   1635   CG   TRP   200   −19.966   14.776   14.348   1.00   1.01   1SG   1636       ATOM   1636   CD2   TRP   200   −21.136   15.453   14.832   1.00   1.01   1SG   1637       ATOM   1637   CD1   TRP   200   −19.829   13.646   15.106   1.00   1.01   1SG   1638       ATOM   1638   NE1   TRP   200   −20.874   13.533   15.978   1.00   1.01   1SG   1639       ATOM   1639   CE2   TRP   200   −21.677   14.652   15.844   1.00   1.01   1SG   1640       ATOM   1640   CE3   TRP   200   −21.677   16.665   14.499   1.00   1.01   1SG   1641       ATOM   1641   CZ2   TRP   200   −22.779   15.053   16.545   1.00   1.01   1SG   1642       ATOM   1642   CZ3   TRP   200   −22.822   17.042   15.177   1.00   1.01   1SG   1643       ATOM   1643   CH2   TRP   200   −23.355   16.250   16.178   1.00   1.01   1SG   1644       ATOM   1644   C   TRP   200   −19.161   18.044   13.627   1.00   1.01   1SG   1645       ATOM   1645   O   TRP   200   −19.238   18.184   14.845   1.00   1.01   1SG   1646       ATOM   1646   N   SER   201   −19.406   19.004   12.685   1.00   1.14   1SG   1647       ATOM   1647   CA   SER   201   −19.462   20.446   12.636   1.00   1.14   1SG   1648       ATOM   1648   CB   SER   201   −20.158   20.984   11.367   1.00   1.14   1SG   1649       ATOM   1649   OG   SER   201   −19.307   20.876   10.232   1.00   1.14   1SG   1650       ATOM   1650   C   SER   201   −20.002   21.263   13.763   1.00   1.14   1SG   1651       ATOM   1651   O   SER   201   −19.221   21.719   14.594   1.00   1.14   1SG   1652       ATOM   1652   N   ARG   202   −21.322   21.478   13.867   1.00   1.13   1SG   1653       ATOM   1653   CA   ARG   202   −21.581   22.608   14.710   1.00   1.13   1SG   1654       ATOM   1654   CB   ARG   202   −22.393   23.711   13.995   1.00   1.13   1SG   1655       ATOM   1655   CG   ARG   202   −23.767   23.264   13.498   1.00   1.13   1SG   1656       ATOM   1656   CD   ARG   202   −24.118   23.789   12.101   1.00   1.13   1SG   1657       ATOM   1657   NE   ARG   202   −24.281   25.272   12.147   1.00   1.13   1SG   1658       ATOM   1658   CZ   ARG   202   −23.950   26.021   11.053   1.00   1.13   1SG   1659       ATOM   1659   NH1   ARG   202   −23.350   25.439   9.974   1.00   1.13   1SG   1660       ATOM   1660   NH2   ARG   202   −24.221   27.357   11.032   1.00   1.13   1SG   1661       ATOM   1661   C   ARG   202   −22.216   22.300   16.017   1.00   1.13   1SG   1662       ATOM   1662   O   ARG   202   −23.440   22.240   16.124   1.00   1.13   1SG   1663       ATOM   1663   N   VAL   203   −21.352   22.144   17.046   1.00   0.79   1SG   1664       ATOM   1664   CA   VAL   203   −21.708   22.002   18.430   1.00   0.79   1SG   1665       ATOM   1665   CB   VAL   203   −22.233   20.643   18.850   1.00   0.79   1SG   1666       ATOM   1666   CG1   VAL   203   −22.833   20.745   20.272   1.00   0.79   1SG   1667       ATOM   1667   CG2   VAL   203   −23.254   20.120   17.831   1.00   0.79   1SG   1668       ATOM   1668   C   VAL   203   −20.388   22.221   19.126   1.00   0.79   1SG   1669       ATOM   1669   O   VAL   203   −19.572   23.028   18.683   1.00   0.79   1SG   1670       ATOM   1670   N   GLN   204   −20.151   21.499   20.235   1.00   0.58   1SG   1671       ATOM   1671   CA   GLN   204   −18.967   21.543   21.035   1.00   0.58   1SG   1672       ATOM   1672   CB   GLN   204   −19.165   20.794   22.366   1.00   0.58   1SG   1673       ATOM   1673   CG   GLN   204   −19.552   19.322   22.192   1.00   0.58   1SG   1674       ATOM   1674   CD   GLN   204   −20.139   18.841   23.514   1.00   0.58   1SG   1675       ATOM   1675   OE1   GLN   204   −20.419   19.640   24.407   1.00   0.58   1SG   1676       ATOM   1676   NE2   GLN   204   −20.350   17.504   23.644   1.00   0.58   1SG   1677       ATOM   1677   C   GLN   204   −17.834   20.930   20.273   1.00   0.58   1SG   1678       ATOM   1678   O   GLN   204   −16.673   21.256   20.523   1.00   0.58   1SG   1679       ATOM   1679   N   ALA   205   −18.133   20.026   19.318   1.00   0.55   1SG   1680       ATOM   1680   CA   ALA   205   −17.075   19.385   18.597   1.00   0.55   1SG   1681       ATOM   1681   CB   ALA   205   −17.590   18.425   17.504   1.00   0.55   1SG   1682       ATOM   1682   C   ALA   205   −16.273   20.447   17.927   1.00   0.55   1SG   1683       ATOM   1683   O   ALA   205   −15.079   20.556   18.191   1.00   0.55   1SG   1684       ATOM   1684   N   ASP   206   −16.940   21.298   17.118   1.00   0.56   1SG   1685       ATOM   1685   CA   ASP   206   −16.317   22.363   16.375   1.00   0.56   1SG   1686       ATOM   1686   CB   ASP   206   −15.921   23.567   17.230   1.00   0.56   1SG   1687       ATOM   1687   CG   ASP   206   −17.179   24.353   17.575   1.00   0.56   1SG   1688       ATOM   1688   OD1   ASP   206   −18.033   24.547   16.670   1.00   0.56   1SG   1689       ATOM   1689   OD2   ASP   206   −17.302   24.769   18.755   1.00   0.56   1SG   1690       ATOM   1690   C   ASP   206   −15.120   21.861   15.631   1.00   0.56   1SG   1691       ATOM   1691   O   ASP   206   −14.040   21.645   16.178   1.00   0.56   1SG   1692       ATOM   1692   N   LEU   207   −15.298   21.717   14.309   1.00   0.59   1SG   1693       ATOM   1693   CA   LEU   207   −14.327   21.090   13.467   1.00   0.59   1SG   1694       ATOM   1694   CB   LEU   207   −14.717   21.251   11.994   1.00   0.59   1SG   1695       ATOM   1695   CG   LEU   207   −16.204   20.999   11.738   1.00   0.59   1SG   1696       ATOM   1696   CD2   LEU   207   −16.642   19.671   12.356   1.00   0.59   1SG   1697       ATOM   1697   CD1   LEU   207   −16.544   21.179   10.253   1.00   0.59   1SG   1698       ATOM   1698   C   LEU   207   −13.010   21.790   13.562   1.00   0.59   1SG   1699       ATOM   1699   O   LEU   207   −12.044   21.269   14.117   1.00   0.59   1SG   1700       ATOM   1700   N   ASN   208   −12.955   23.028   13.042   1.00   0.53   1SG   1701       ATOM   1701   CA   ASN   208   −11.701   23.718   13.010   1.00   0.53   1SG   1702       ATOM   1702   CB   ASN   208   −11.761   25.012   12.184   1.00   0.53   1SG   1703       ATOM   1703   CG   ASN   208   −10.344   25.555   12.050   1.00   0.53   1SG   1704       ATOM   1704   OD1   ASN   208   −9.672   25.818   13.046   1.00   0.53   1SG   1705       ATOM   1705   ND2   ASN   208   −9.871   25.728   10.786   1.00   0.53   1SG   1706       ATOM   1706   C   ASN   208   −11.318   24.083   14.395   1.00   0.53   1SG   1707       ATOM   1707   O   ASN   208   −10.245   23.739   14.887   1.00   0.53   1SG   1708       ATOM   1708   N   CYS   209   −12.235   24.785   15.075   1.00   0.51   1SG   1709       ATOM   1709   CA   CYS   209   −12.000   25.226   16.410   1.00   0.51   1SG   1710       ATOM   1710   CB   CYS   209   −11.260   26.566   16.490   1.00   0.51   1SG   1711       ATOM   1711   SG   CYS   209   −10.988   27.108   18.201   1.00   0.51   1SG   1712       ATOM   1712   C   CYS   209   −13.342   25.437   16.991   1.00   0.51   1SG   1713       ATOM   1713   O   CYS   209   −14.322   25.571   16.262   1.00   0.51   1SG   1714       ATOM   1714   N   MET   210   −13.425   25.467   18.328   1.00   0.63   1SG   1715       ATOM   1715   CA   MET   210   −14.713   25.650   18.908   1.00   0.63   1SG   1716       ATOM   1716   CB   MET   210   −14.692   25.639   20.450   1.00   0.63   1SG   1717       ATOM   1717   CG   MET   210   −13.859   26.764   21.070   1.00   0.63   1SG   1718       ATOM   1718   SD   MET   210   −13.818   26.751   22.888   1.00   0.63   1SG   1719       ATOM   1719   CE   MET   210   −12.955   28.340   23.059   1.00   0.63   1SG   1720       ATOM   1720   C   MET   210   −15.240   26.968   18.449   1.00   0.63   1SG   1721       ATOM   1721   O   MET   210   −16.378   27.075   17.991   1.00   0.63   1SG   1722       ATOM   1722   N   GLU   211   −14.402   28.014   18.534   1.00   0.70   1SG   1723       ATOM   1723   CA   GLU   211   −14.883   29.305   18.159   1.00   0.70   1SG   1724       ATOM   1724   CB   GLU   211   −13.940   30.460   18.542   1.00   0.70   1SG   1725       ATOM   1725   CG   GLU   211   −13.909   30.708   20.053   1.00   0.70   1SG   1726       ATOM   1726   CD   GLU   211   −13.219   32.038   20.308   1.00   0.70   1SG   1727       ATOM   1727   OE1   GLU   211   −12.342   32.414   19.486   1.00   0.70   1SG   1728       ATOM   1728   OE2   GLU   211   −13.563   32.700   21.324   1.00   0.70   1SG   1729       ATOM   1729   C   GLU   211   −15.161   29.363   16.696   1.00   0.70   1SG   1730       ATOM   1730   O   GLU   211   −16.244   29.783   16.295   1.00   0.70   1SG   1731       ATOM   1731   N   ASP   212   −14.221   28.934   15.832   1.00   0.87   1SG   1732       ATOM   1732   CA   ASP   212   −14.584   29.073   14.453   1.00   0.87   1SG   1733       ATOM   1733   CB   ASP   212   −14.823   30.547   14.064   1.00   0.87   1SG   1734       ATOM   1734   CG   ASP   212   −15.625   30.641   12.768   1.00   0.87   1SG   1735       ATOM   1735   OD1   ASP   212   −16.123   29.589   12.287   1.00   0.87   1SG   1736       ATOM   1736   OD2   ASP   212   −15.749   31.780   12.245   1.00   0.87   1SG   1737       ATOM   1737   C   ASP   212   −13.474   28.555   13.599   1.00   0.87   1SG   1738       ATOM   1738   O   ASP   212   −12.383   28.247   14.079   1.00   0.87   1SG   1739       ATOM   1739   N   LEU   213   −13.773   28.429   12.291   1.00   0.99   1SG   1740       ATOM   1740   CA   LEU   213   −12.846   28.021   11.280   1.00   0.99   1SG   1741       ATOM   1741   CB   LEU   213   −13.565   27.549   9.999   1.00   0.99   1SG   1742       ATOM   1742   CG   LEU   213   −14.673   28.500   9.492   1.00   0.99   1SG   1743       ATOM   1743   CD2   LEU   213   −15.569   27.787   8.470   1.00   0.99   1SG   1744       ATOM   1744   CD1   LEU   213   −14.112   29.829   8.957   1.00   0.99   1SG   1745       ATOM   1745   C   LEU   213   −12.044   29.234   10.958   1.00   0.99   1SG   1746       ATOM   1746   O   LEU   213   −12.474   30.346   11.259   1.00   0.99   1SG   1747       ATOM   1747   N   LEU   214   −10.847   29.075   10.356   1.00   0.71   1SG   1748       ATOM   1748   CA   LEU   214   −10.133   30.283   10.049   1.00   0.71   1SG   1749       ATOM   1749   CB   LEU   214   −9.010   30.589   11.067   1.00   0.71   1SG   1750       ATOM   1750   CG   LEU   214   −8.506   32.050   11.080   1.00   0.71   1SG   1751       ATOM   1751   CD2   LEU   214   −7.999   32.512   9.705   1.00   0.71   1SG   1752       ATOM   1752   CD1   LEU   214   −7.456   32.260   12.180   1.00   0.71   1SG   1753       ATOM   1753   C   LEU   214   −9.592   30.156   8.651   1.00   0.71   1SG   1754       ATOM   1754   O   LEU   214   −9.092   29.104   8.256   1.00   0.71   1SG   1755       ATOM   1755   N   GLN   215   −9.728   31.248   7.867   1.00   0.45   1SG   1756       ATOM   1756   CA   GLN   215   −9.375   31.368   6.474   1.00   0.45   1SG   1757       ATOM   1757   CB   GLN   215   −9.703   32.780   5.942   1.00   0.45   1SG   1758       ATOM   1758   CG   GLN   215   −11.186   33.160   6.035   1.00   0.45   1SG   1759       ATOM   1759   CD   GLN   215   −11.321   34.639   5.685   1.00   0.45   1SG   1760       ATOM   1760   OE1   GLN   215   −10.341   35.382   5.685   1.00   0.45   1SG   1761       ATOM   1761   NE2   GLN   215   −12.571   35.086   5.388   1.00   0.45   1SG   1762       ATOM   1762   C   GLN   215   −7.902   31.194   6.273   1.00   0.45   1SG   1763       ATOM   1763   O   GLN   215   −7.465   30.449   5.395   1.00   0.45   1SG   1764       ATOM   1764   N   SER   216   −7.096   31.872   7.104   1.00   0.52   1SG   1765       ATOM   1765   CA   SER   216   −5.678   31.874   6.914   1.00   0.52   1SG   1766       ATOM   1766   CB   SER   216   −4.960   32.945   7.753   1.00   0.52   1SG   1767       ATOM   1767   OG   SER   216   −5.120   32.670   9.137   1.00   0.52   1SG   1768       ATOM   1768   C   SER   216   −5.107   30.561   7.305   1.00   0.52   1SG   1769       ATOM   1769   O   SER   216   −5.813   29.599   7.597   1.00   0.52   1SG   1770       ATOM   1770   N   SER   217   −3.763   30.510   7.287   1.00   0.66   1SG   1771       ATOM   1771   CA   SER   217   −3.055   29.329   7.662   1.00   0.66   1SG   1772       ATOM   1772   CB   SER   217   −1.796   29.064   6.817   1.00   0.66   1SG   1773       ATOM   1773   OG   SER   217   −2.157   28.814   5.468   1.00   0.66   1SG   1774       ATOM   1774   C   SER   217   −2.585   29.534   9.057   1.00   0.66   1SG   1775       ATOM   1775   O   SER   217   −1.424   29.869   9.289   1.00   0.66   1SG   1776       ATOM   1776   N   VAL   218   −3.491   29.369   10.031   1.00   0.69   1SG   1777       ATOM   1777   CA   VAL   218   −3.058   29.447   11.387   1.00   0.69   1SG   1778       ATOM   1778   CB   VAL   218   −3.789   30.473   12.209   1.00   0.69   1SG   1779       ATOM   1779   CG1   VAL   218   −5.303   30.239   12.097   1.00   0.69   1SG   1780       ATOM   1780   CG2   VAL   218   −3.263   30.407   13.650   1.00   0.69   1SG   1781       ATOM   1781   C   VAL   218   −3.264   28.085   11.959   1.00   0.69   1SG   1782       ATOM   1782   O   VAL   218   −4.351   27.694   12.380   1.00   0.69   1SG   1783       ATOM   1783   N   PRO   219   −2.183   27.363   11.969   1.00   0.66   1SG   1784       ATOM   1784   CA   PRO   219   −2.181   26.002   12.428   1.00   0.66   1SG   1785       ATOM   1785   CD   PRO   219   −0.878   27.986   12.113   1.00   0.66   1SG   1786       ATOM   1786   CB   PRO   219   −0.712   25.590   12.453   1.00   0.66   1SG   1787       ATOM   1787   CG   PRO   219   0.006   26.914   12.774   1.00   0.66   1SG   1788       ATOM   1788   C   PRO   219   −2.748   25.999   13.813   1.00   0.66   1SG   1789       ATOM   1789   O   PRO   219   −2.768   27.054   14.444   1.00   0.66   1SG   1790       ATOM   1790   N   TRP   220   −3.241   24.845   14.302   1.00   0.84   1SG   1791       ATOM   1791   CA   TRP   220   −3.817   24.820   15.619   1.00   0.84   1SG   1792       ATOM   1792   CB   TRP   220   −5.329   24.514   15.600   1.00   0.84   1SG   1793       ATOM   1793   CG   TRP   220   −5.737   23.449   14.606   1.00   0.84   1SG   1794       ATOM   1794   CD2   TRP   220   −5.623   22.030   14.800   1.00   0.84   1SG   1795       ATOM   1795   CD1   TRP   220   −6.253   23.624   13.354   1.00   0.84   1SG   1796       ATOM   1796   NE1   TRP   220   −6.467   22.407   12.756   1.00   0.84   1SG   1797       ATOM   1797   CE2   TRP   220   −6.082   21.416   13.633   1.00   0.84   1SG   1798       ATOM   1798   CE3   TRP   220   −5.168   21.299   15.858   1.00   0.84   1SG   1799       ATOM   1799   CZ2   TRP   220   −6.092   20.056   13.509   1.00   0.84   1SG   1800       ATOM   1800   CZ3   TRP   220   −5.186   19.928   15.731   1.00   0.84   1SG   1801       ATOM   1801   CH2   TRP   220   −5.638   19.318   14.579   1.00   0.84   1SG   1802       ATOM   1802   C   TRP   220   −3.109   23.841   16.534   1.00   0.84   1SG   1803       ATOM   1803   O   TRP   220   −2.817   22.718   16.128   1.00   0.84   1SG   1804       ATOM   1804   N   LYS   221   −2.798   24.278   17.792   1.00   1.08   1SG   1805       ATOM   1805   CA   LYS   221   −2.175   23.489   18.839   1.00   1.08   1SG   1806       ATOM   1806   CB   LYS   221   −0.654   23.329   18.644   1.00   1.08   1SG   1807       ATOM   1807   CG   LYS   221   0.134   24.639   18.701   1.00   1.08   1SG   1808       ATOM   1808   CD   LYS   221   1.644   24.432   18.560   1.00   1.08   1SG   1809       ATOM   1809   CE   LYS   221   2.203   23.309   19.436   1.00   1.08   1SG   1810       ATOM   1810   NZ   LYS   221   3.653   23.151   19.184   1.00   1.08   1SG   1811       ATOM   1811   C   LYS   221   −2.434   24.206   20.134   1.00   1.08   1SG   1812       ATOM   1812   O   LYS   221   −1.514   24.506   20.896   1.00   1.08   1SG   1813       ATOM   1813   N   TYR   222   −3.727   24.461   20.427   1.00   0.97   1SG   1814       ATOM   1814   CA   TYR   222   −4.103   25.228   21.579   1.00   0.97   1SG   1815       ATOM   1815   CB   TYR   222   −5.206   26.256   21.284   1.00   0.97   1SG   1816       ATOM   1816   CG   TYR   222   −4.717   27.154   20.202   1.00   0.97   1SG   1817       ATOM   1817   CD1   TYR   222   −3.882   28.213   20.476   1.00   0.97   1SG   1818       ATOM   1818   CD2   TYR   222   −5.110   26.934   18.901   1.00   0.97   1SG   1819       ATOM   1819   CE1   TYR   222   −3.442   29.034   19.463   1.00   0.97   1SG   1820       ATOM   1820   CE2   TYR   222   −4.674   27.751   17.886   1.00   0.97   1SG   1821       ATOM   1821   CZ   TYR   222   −3.837   28.804   18.166   1.00   0.97   1SG   1822       ATOM   1822   OH   TYR   222   −3.386   29.645   17.126   1.00   0.97   1SG   1823       ATOM   1823   C   TYR   222   −4.664   24.308   22.615   1.00   0.97   1SG   1824       ATOM   1824   O   TYR   222   −4.715   23.092   22.436   1.00   0.97   1SG   1825       ATOM   1825   N   PHE   223   −5.099   24.913   23.740   1.00   0.66   1SG   1826       ATOM   1826   CA   PHE   223   −5.620   24.232   24.888   1.00   0.66   1SG   1827       ATOM   1827   CB   PHE   223   −5.833   25.161   26.100   1.00   0.66   1SG   1828       ATOM   1828   CG   PHE   223   −6.818   26.223   25.752   1.00   0.66   1SG   1829       ATOM   1829   CD1   PHE   223   −8.167   25.967   25.814   1.00   0.66   1SG   1830       ATOM   1830   CD2   PHE   223   −6.394   27.478   25.378   1.00   0.66   1SG   1831       ATOM   1831   CE1   PHE   223   −9.080   26.946   25.501   1.00   0.66   1SG   1832       ATOM   1832   CE2   PHE   223   −7.304   28.460   25.064   1.00   0.66   1SG   1833       ATOM   1833   CZ   PHE   223   −8.651   28.195   25.124   1.00   0.66   1SG   1834       ATOM   1834   C   PHE   223   −6.905   23.549   24.560   1.00   0.66   1SG   1835       ATOM   1835   O   PHE   223   −7.219   22.517   25.152   1.00   0.66   1SG   1836       ATOM   1836   N   LEU   224   −7.673   24.093   23.599   1.00   0.54   1SG   1837       ATOM   1837   CA   LEU   224   −8.952   23.530   23.284   1.00   0.54   1SG   1838       ATOM   1838   CB   LEU   224   −9.615   24.220   22.087   1.00   0.54   1SG   1839       ATOM   1839   CG   LEU   224   −10.078   25.652   22.397   1.00   0.54   1SG   1840       ATOM   1840   CD2   LEU   224   −10.983   25.675   23.638   1.00   0.54   1SG   1841       ATOM   1841   CD1   LEU   224   −10.737   26.308   21.174   1.00   0.54   1SG   1842       ATOM   1842   C   LEU   224   −8.781   22.083   22.946   1.00   0.54   1SG   1843       ATOM   1843   O   LEU   224   −9.490   21.232   23.479   1.00   0.54   1SG   1844       ATOM   1844   N   ASN   225   −7.822   21.746   22.068   1.00   0.68   1SG   1845       ATOM   1845   CA   ASN   225   −7.700   20.354   21.752   1.00   0.68   1SG   1846       ATOM   1846   CB   ASN   225   −7.462   20.079   20.252   1.00   0.68   1SG   1847       ATOM   1847   CG   ASN   225   −6.229   20.833   19.771   1.00   0.68   1SG   1848       ATOM   1848   OD1   ASN   225   −5.797   21.800   20.394   1.00   0.68   1SG   1849       ATOM   1849   ND2   ASN   225   −5.668   20.403   18.608   1.00   0.68   1SG   1850       ATOM   1850   C   ASN   225   −6.600   19.755   22.571   1.00   0.68   1SG   1851       ATOM   1851   O   ASN   225   −5.464   20.220   22.518   1.00   0.68   1SG   1852       ATOM   1852   N   THR   226   −6.945   18.714   23.375   1.00   0.87   1SG   1853       ATOM   1853   CA   THR   226   −6.012   18.008   24.215   1.00   0.87   1SG   1854       ATOM   1854   CB   THR   226   −6.250   18.213   25.686   1.00   0.87   1SG   1855       ATOM   1855   OG1   THR   226   −7.535   17.729   26.045   1.00   0.87   1SG   1856       ATOM   1856   CG2   THR   226   −6.135   19.714   26.008   1.00   0.87   1SG   1857       ATOM   1857   C   THR   226   −6.165   16.547   23.919   1.00   0.87   1SG   1858       ATOM   1858   O   THR   226   −7.278   16.049   23.762   1.00   0.87   1SG   1859       ATOM   1859   N   CYS   227   −5.039   15.813   23.835   1.00   0.78   1SG   1860       ATOM   1860   CA   CYS   227   −5.121   14.427   23.486   1.00   0.78   1SG   1861       ATOM   1861   CB   CYS   227   −4.011   13.977   22.532   1.00   0.78   1SG   1862       ATOM   1862   SG   CYS   227   −4.056   14.738   20.885   1.00   0.78   1SG   1863       ATOM   1863   C   CYS   227   −5.012   13.631   24.739   1.00   0.78   1SG   1864       ATOM   1864   O   CYS   227   −4.212   13.939   25.620   1.00   0.78   1SG   1865       ATOM   1865   N   GLY   228   −5.870   12.602   24.862   1.00   0.64   1SG   1866       ATOM   1866   CA   GLY   228   −5.880   11.831   26.064   1.00   0.64   1SG   1867       ATOM   1867   C   GLY   228   −4.673   10.947   26.155   1.00   0.64   1SG   1868       ATOM   1868   O   GLY   228   −3.794   11.180   26.985   1.00   0.64   1SG   1869       ATOM   1869   N   THR   229   −4.583   9.929   25.268   1.00   0.68   1SG   1870       ATOM   1870   CA   THR   229   −3.562   8.948   25.501   1.00   0.68   1SG   1871       ATOM   1871   CB   THR   229   −4.134   7.577   25.729   1.00   0.68   1SG   1872       ATOM   1872   OG1   THR   229   −4.828   7.131   24.575   1.00   0.68   1SG   1873       ATOM   1873   CG2   THR   229   −5.094   7.637   26.929   1.00   0.68   1SG   1874       ATOM   1874   C   THR   229   −2.587   8.823   24.371   1.00   0.68   1SG   1875       ATOM   1875   O   THR   229   −2.954   8.767   23.199   1.00   0.68   1SG   1876       ATOM   1876   N   ASP   230   −1.290   8.752   24.737   1.00   0.77   1SG   1877       ATOM   1877   CA   ASP   230   −0.215   8.487   23.824   1.00   0.77   1SG   1878       ATOM   1878   CB   ASP   230   1.100   9.178   24.242   1.00   0.77   1SG   1879       ATOM   1879   CG   ASP   230   2.046   9.192   23.051   1.00   0.77   1SG   1880       ATOM   1880   OD1   ASP   230   1.902   8.297   22.176   1.00   0.77   1SG   1881       ATOM   1881   OD2   ASP   230   2.920   10.098   22.993   1.00   0.77   1SG   1882       ATOM   1882   C   ASP   230   −0.074   7.005   23.960   1.00   0.77   1SG   1883       ATOM   1883   O   ASP   230   −0.378   6.473   25.025   1.00   0.77   1SG   1884       ATOM   1884   N   PHE   231   0.382   6.281   22.920   1.00   0.98   1SG   1885       ATOM   1885   CA   PHE   231   0.245   4.859   23.066   1.00   0.98   1SG   1886       ATOM   1886   CB   PHE   231   0.343   4.029   21.773   1.00   0.98   1SG   1887       ATOM   1887   CG   PHE   231   1.640   4.233   21.093   1.00   0.98   1SG   1888       ATOM   1888   CD1   PHE   231   1.835   5.350   20.322   1.00   0.98   1SG   1889       ATOM   1889   CD2   PHE   231   2.639   3.296   21.212   1.00   0.98   1SG   1890       ATOM   1890   CE1   PHE   231   3.034   5.525   19.687   1.00   0.98   1SG   1891       ATOM   1891   CE2   PHE   231   3.841   3.468   20.575   1.00   0.98   1SG   1892       ATOM   1892   CZ   PHE   231   4.033   4.589   19.808   1.00   0.98   1SG   1893       ATOM   1893   C   PHE   231   1.037   4.261   24.183   1.00   0.98   1SG   1894       ATOM   1894   O   PHE   231   2.182   4.587   24.484   1.00   0.98   1SG   1895       ATOM   1895   N   PRO   232   0.290   3.395   24.815   1.00   1.14   1SG   1896       ATOM   1896   CA   PRO   232   0.723   2.721   26.021   1.00   1.14   1SG   1897       ATOM   1897   CD   PRO   232   −1.121   3.751   24.887   1.00   1.14   1SG   1898       ATOM   1898   CB   PRO   232   −0.554   2.428   26.810   1.00   1.14   1SG   1899       ATOM   1899   CG   PRO   232   −1.555   3.480   26.327   1.00   1.14   1SG   1900       ATOM   1900   C   PRO   232   1.581   1.480   25.999   1.00   1.14   1SG   1901       ATOM   1901   O   PRO   232   1.931   1.048   27.093   1.00   1.14   1SG   1902       ATOM   1902   N   ILE   233   1.939   0.829   24.874   1.00   1.05   1SG   1903       ATOM   1903   CA   ILE   233   2.638   −0.400   25.174   1.00   1.05   1SG   1904       ATOM   1904   CB   ILE   233   2.691   −1.445   24.086   1.00   1.05   1SG   1905       ATOM   1905   CG2   ILE   233   1.267   −1.989   23.903   1.00   1.05   1SG   1906       ATOM   1906   CG1   ILE   233   3.410   −0.969   22.823   1.00   1.05   1SG   1907       ATOM   1907   CD1   ILE   233   4.919   −1.071   22.969   1.00   1.05   1SG   1908       ATOM   1908   C   ILE   233   3.993   −0.162   25.776   1.00   1.05   1SG   1909       ATOM   1909   O   ILE   233   4.282   −0.724   26.831   1.00   1.05   1SG   1910       ATOM   1910   N   LYS   234   4.873   0.671   25.187   1.00   0.84   1SG   1911       ATOM   1911   CA   LYS   234   6.051   0.862   25.979   1.00   0.84   1SG   1912       ATOM   1912   CB   LYS   234   7.370   1.231   25.281   1.00   0.84   1SG   1913       ATOM   1913   CG   LYS   234   8.156   0.038   24.729   1.00   0.84   1SG   1914       ATOM   1914   CD   LYS   234   9.464   0.458   24.051   1.00   0.84   1SG   1915       ATOM   1915   CE   LYS   234   10.449   −0.695   23.816   1.00   0.84   1SG   1916       ATOM   1916   NZ   LYS   234   11.762   −0.183   23.349   1.00   0.84   1SG   1917       ATOM   1917   C   LYS   234   5.737   1.931   26.960   1.00   0.84   1SG   1918       ATOM   1918   O   LYS   234   4.845   1.724   27.775   1.00   0.84   1SG   1919       ATOM   1919   N   SER   235   6.433   3.092   26.882   1.00   0.79   1SG   1920       ATOM   1920   CA   SER   235   6.329   4.151   27.855   1.00   0.79   1SG   1921       ATOM   1921   CB   SER   235   7.577   5.039   27.984   1.00   0.79   1SG   1922       ATOM   1922   OG   SER   235   8.512   4.452   28.875   1.00   0.79   1SG   1923       ATOM   1923   C   SER   235   5.197   5.075   27.559   1.00   0.79   1SG   1924       ATOM   1924   O   SER   235   4.076   4.645   27.285   1.00   0.79   1SG   1925       ATOM   1925   N   ASN   236   5.504   6.394   27.643   1.00   0.77   1SG   1926       ATOM   1926   CA   ASN   236   4.582   7.469   27.398   1.00   0.77   1SG   1927       ATOM   1927   CB   ASN   236   5.318   8.811   27.252   1.00   0.77   1SG   1928       ATOM   1928   CG   ASN   236   4.291   9.921   27.316   1.00   0.77   1SG   1929       ATOM   1929   OD1   ASN   236   4.405   10.831   28.136   1.00   0.77   1SG   1930       ATOM   1930   ND2   ASN   236   3.266   9.845   26.426   1.00   0.77   1SG   1931       ATOM   1931   C   ASN   236   3.998   7.097   26.086   1.00   0.77   1SG   1932       ATOM   1932   O   ASN   236   2.804   7.227   25.822   1.00   0.77   1SG   1933       ATOM   1933   N   ALA   237   4.896   6.629   25.218   1.00   0.69   1SG   1934       ATOM   1934   CA   ALA   237   4.512   5.917   24.056   1.00   0.69   1SG   1935       ATOM   1935   CB   ALA   237   4.466   6.698   22.744   1.00   0.69   1SG   1936       ATOM   1936   C   ALA   237   5.589   4.918   23.983   1.00   0.69   1SG   1937       ATOM   1937   O   ALA   237   6.573   5.043   24.711   1.00   0.69   1SG   1938       ATOM   1938   N   GLU   238   5.414   3.871   23.168   1.00   0.73   1SG   1939       ATOM   1939   CA   GLU   238   6.495   2.945   23.067   1.00   0.73   1SG   1940       ATOM   1940   CB   GLU   238   6.212   1.849   22.021   1.00   0.73   1SG   1941       ATOM   1941   CG   GLU   238   7.133   0.624   22.039   1.00   0.73   1SG   1942       ATOM   1942   CD   GLU   238   8.444   0.899   21.314   1.00   0.73   1SG   1943       ATOM   1943   OE1   GLU   238   8.585   1.993   20.711   1.00   0.73   1SG   1944       ATOM   1944   OE2   GLU   238   9.328   0.003   21.344   1.00   0.73   1SG   1945       ATOM   1945   C   GLU   238   7.595   3.775   22.533   1.00   0.73   1SG   1946       ATOM   1946   O   GLU   238   8.726   3.785   23.017   1.00   0.73   1SG   1947       ATOM   1947   N   MET   239   7.194   4.546   21.525   1.00   0.62   1SG   1948       ATOM   1948   CA   MET   239   7.998   5.476   20.821   1.00   0.62   1SG   1949       ATOM   1949   CB   MET   239   9.038   4.856   19.870   1.00   0.62   1SG   1950       ATOM   1950   CG   MET   239   10.226   4.187   20.561   1.00   0.62   1SG   1951       ATOM   1951   SD   MET   239   11.442   3.485   19.405   1.00   0.62   1SG   1952       ATOM   1952   CE   MET   239   12.320   2.483   20.638   1.00   0.62   1SG   1953       ATOM   1953   C   MET   239   7.001   6.144   19.962   1.00   0.62   1SG   1954       ATOM   1954   O   MET   239   5.907   6.481   20.407   1.00   0.62   1SG   1955       ATOM   1955   N   VAL   240   7.367   6.357   18.694   1.00   0.52   1SG   1956       ATOM   1956   CA   VAL   240   6.408   6.904   17.799   1.00   0.52   1SG   1957       ATOM   1957   CB   VAL   240   7.033   7.695   16.689   1.00   0.52   1SG   1958       ATOM   1958   CG1   VAL   240   5.920   8.236   15.780   1.00   0.52   1SG   1959       ATOM   1959   CG2   VAL   240   7.918   8.787   17.309   1.00   0.52   1SG   1960       ATOM   1960   C   VAL   240   5.702   5.736   17.197   1.00   0.52   1SG   1961       ATOM   1961   O   VAL   240   6.327   4.774   16.753   1.00   0.52   1SG   1962       ATOM   1962   N   GLN   241   4.358   5.769   17.224   1.00   0.54   1SG   1963       ATOM   1963   CA   GLN   241   3.595   4.713   16.635   1.00   0.54   1SG   1964       ATOM   1964   CB   GLN   241   2.078   4.854   16.875   1.00   0.54   1SG   1965       ATOM   1965   CG   GLN   241   1.443   6.070   16.199   1.00   0.54   1SG   1966       ATOM   1966   CD   GLN   241   1.013   5.652   14.801   1.00   0.54   1SG   1967       ATOM   1967   OE1   GLN   241   0.581   6.456   13.982   1.00   0.54   1SG   1968       ATOM   1968   NE2   GLN   241   1.122   4.333   14.506   1.00   0.54   1SG   1969       ATOM   1969   C   GLN   241   3.860   4.857   15.183   1.00   0.54   1SG   1970       ATOM   1970   O   GLN   241   3.915   3.882   14.434   1.00   0.54   1SG   1971       ATOM   1971   N   ALA   242   4.032   6.122   14.761   1.00   0.53   1SG   1972       ATOM   1972   CA   ALA   242   4.304   6.407   13.390   1.00   0.53   1SG   1973       ATOM   1973   CB   ALA   242   3.785   7.784   12.950   1.00   0.53   1SG   1974       ATOM   1974   C   ALA   242   5.784   6.408   13.207   1.00   0.53   1SG   1975       ATOM   1975   O   ALA   242   6.552   6.162   14.136   1.00   0.53   1SG   1976       ATOM   1976   N   LEU   243   6.223   6.651   11.962   1.00   0.74   1SG   1977       ATOM   1977   CA   LEU   243   7.627   6.686   11.703   1.00   0.74   1SG   1978       ATOM   1978   CB   LEU   243   8.139   5.462   10.916   1.00   0.74   1SG   1979       ATOM   1979   CG   LEU   243   7.402   5.184   9.590   1.00   0.74   1SG   1980       ATOM   1980   CD2   LEU   243   7.647   3.745   9.112   1.00   0.74   1SG   1981       ATOM   1981   CD1   LEU   243   7.719   6.232   8.511   1.00   0.74   1SG   1982       ATOM   1982   C   LEU   243   7.892   7.918   10.914   1.00   0.74   1SG   1983       ATOM   1983   O   LEU   243   7.009   8 426   10.224   1.00   0.74   1SG   1984       ATOM   1984   N   LYS   244   9.127   8.434   11.019   1.00   0.97   1SG   1985       ATOM   1985   CA   LYS   244   9.490   9.625   10.323   1.00   0.97   1SG   1986       ATOM   1986   CB   LYS   244   10.875   10.139   10.763   1.00   0.97   1SG   1987       ATOM   1987   CG   LYS   244   11.172   11.612   10.466   1.00   0.97   1SG   1988       ATOM   1988   CD   LYS   244   11.229   11.961   8.983   1.00   0.97   1SG   1989       ATOM   1989   CE   LYS   244   11.830   13.338   8.697   1.00   0.97   1SG   1990       ATOM   1990   NZ   LYS   244   11.949   13.538   7.234   1.00   0.97   1SG   1991       ATOM   1991   C   LYS   244   9.523   9.269   8.878   1.00   0.97   1SG   1992       ATOM   1992   O   LYS   244   9.865   8.149   8.504   1.00   0.97   1SG   1993       ATOM   1993   N   MET   245   9.123   10 225   8.028   1.00   1.00   1SG   1994       ATOM   1994   CA   MET   245   9.054   10.017   6.617   1.00   1.00   1SG   1995       ATOM   1995   CB   MET   245   8.392   11.200   5.900   1.00   1.00   1SG   1996       ATOM   1996   CG   MET   245   8.986   12.547   6.310   1.00   1.00   1SG   1997       ATOM   1997   SD   MET   245   8.538   13.112   7.981   1.00   1.00   1SG   1998       ATOM   1998   CE   MET   245   9.359   14.725   7.826   1.00   1.00   1SG   1999       ATOM   1999   C   MET   245   10.422   9.816   6.048   1.00   1.00   1SG   2000       ATOM   2000   O   MET   245   10.601   8.987   5.158   1.00   1.00   1SG   2001       ATOM   2001   N   LEU   246   11.426   10.566   6.542   1.00   0.74   1SG   2002       ATOM   2002   CA   LEU   246   12.743   10.477   5.979   1.00   0.74   1SG   2003       ATOM   2003   CB   LEU   246   13.279   9.047   5.750   1.00   0.74   1SG   2004       ATOM   2004   CG   LEU   246   13.723   8.301   7.023   1.00   0.74   1SG   2005       ATOM   2005   CD2   LEU   246   14.533   7.043   6.670   1.00   0.74   1SG   2006       ATOM   2006   CD1   LEU   246   12.545   8.004   7.958   1.00   0.74   1SG   2007       ATOM   2007   C   LEU   246   12.668   11.149   4.655   1.00   0.74   1SG   2008       ATOM   2008   O   LEU   246   12.993   12.327   4.515   1.00   0.74   1SG   2009       ATOM   2009   N   ASN   247   12.212   10.392   3.645   1.00   0.37   1SG   2010       ATOM   2010   CA   ASN   247   12.076   10.908   2.322   1.00   0.37   1SG   2011       ATOM   2011   CB   ASN   247   11.539   9.868   1.326   1.00   0.37   1SG   2012       ATOM   2012   CG   ASN   247   12.625   8.822   1.118   1.00   0.37   1SG   2013       ATOM   2013   OD1   ASN   247   13.799   9.069   1.388   1.00   0.37   1SG   2014       ATOM   2014   ND2   ASN   247   12.227   7.623   0.614   1.00   0.37   1SG   2015       ATOM   2015   C   ASN   247   11.098   12.032   2.382   1.00   0.37   1SG   2016       ATOM   2016   O   ASN   247   11.166   12.951   1.567   1.00   0.37   1SG   2017       ATOM   2017   N   GLY   248   10.150   11.986   3.343   1.00   0.30   1SG   2018       ATOM   2018   CA   GLY   248   9.186   13.046   3.410   1.00   0.30   1SG   2019       ATOM   2019   C   GLY   248   9.825   14.239   4.049   1.00   0.30   1SG   2020       ATOM   2020   O   GLY   248   9.240   14.889   4.915   1.00   0.30   1SG   2021       ATOM   2021   N   ARG   249   11.049   14.575   3.611   1.00   0.40   1SG   2022       ATOM   2022   CA   ARG   249   11.713   15.726   4.134   1.00   0.40   1SG   2023       ATOM   2023   CB   ARG   249   13.142   15.895   3.588   1.00   0.40   1SG   2024       ATOM   2024   CG   ARG   249   14.100   14.810   4.086   1.00   0.40   1SG   2025       ATOM   2025   CD   ARG   249   14.918   15.223   5.312   1.00   0.40   1SG   2026       ATOM   2026   NE   ARG   249   15.978   16.164   4.852   1.00   0.40   1SG   2027       ATOM   2027   CZ   ARG   249   17.192   15.672   4.466   1.00   0.40   1SG   2028       ATOM   2028   NH1   ARG   249   17.428   14.329   4.514   1.00   0.40   1SG   2029       ATOM   2029   NH2   ARG   249   18.173   16.514   4.032   1.00   0.40   1SG   2030       ATOM   2030   C   ARG   249   10.908   16.903   3.699   1.00   0.40   1SG   2031       ATOM   2031   O   ARG   249   10.712   17.852   4.456   1.00   0.40   1SG   2032       ATOM   2032   N   ASN   250   10.399   16.851   2.454   1.00   0.43   1SG   2033       ATOM   2033   CA   ASN   250   9.635   17.949   1.947   1.00   0.43   1SG   2034       ATOM   2034   CB   ASN   250   9.775   18.146   0.427   1.00   0.43   1SG   2035       ATOM   2035   CG   ASN   250   11.207   18.574   0.132   1.00   0.43   1SG   2036       ATOM   2036   OD1   ASN   250   11.749   19.471   0.775   1.00   0.43   1SG   2037       ATOM   2037   ND2   ASN   250   11.843   17.907   −0.868   1.00   0.43   1SG   2038       ATOM   2038   C   ASN   250   8.197   17.673   2.237   1.00   0.43   1SG   2039       ATOM   2039   O   ASN   250   7.685   16.588   1.960   1.00   0.43   1SG   2040       ATOM   2040   N   SER   251   7.519   18.669   2.836   1.00   0.70   1SG   2041       ATOM   2041   CA   SER   251   6.133   18.560   3.176   1.00   0.70   1SG   2042       ATOM   2042   CB   SER   251   5.903   18.035   4.605   1.00   0.70   1SG   2043       ATOM   2043   OG   SER   251   4.517   17.843   4.846   1.00   0.70   1SG   2044       ATOM   2044   C   SER   251   5.588   19.952   3.089   1.00   0.70   1SG   2045       ATOM   2045   O   SER   251   6.250   20.849   2.569   1.00   0.70   1SG   2046       ATOM   2046   N   MET   252   4.347   20.170   3.567   1.00   1.01   1SG   2047       ATOM   2047   CA   MET   252   3.784   21.487   3.494   1.00   1.01   1SG   2048       ATOM   2048   CB   MET   252   2.341   21.567   4.024   1.00   1.01   1SG   2049       ATOM   2049   CG   MET   252   2.214   21.299   5.525   1.00   1.01   1SG   2050       ATOM   2050   SD   MET   252   2.485   19.568   6.012   1.00   1.01   1SG   2051       ATOM   2051   CE   MET   252   2.399   19.895   7.794   1.00   1.01   1SG   2052       ATOM   2052   C   MET   252   4 618   22.399   4.331   1.00   1.01   1SG   2053       ATOM   2053   O   MET   252   4.992   23.486   3.894   1.00   1.01   1SG   2054       ATOM   2054   N   GLU   253   4.961   21.966   5.558   1.00   0.86   1SG   2055       ATOM   2055   CA   GLU   253   5.725   22.821   6.411   1.00   0.86   1SG   2056       ATOM   2056   CB   GLU   253   5.572   22.525   7.915   1.00   0.86   1SG   2057       ATOM   2057   CG   GLU   253   6.055   21.137   8.331   1.00   0.86   1SG   2058       ATOM   2058   CD   GLU   253   5.894   21.031   9.841   1.00   0.86   1SG   2059       ATOM   2059   OE1   GLU   253   5.402   22.018   10.452   1.00   0.86   1SG   2060       ATOM   2060   OE2   GLU   253   6.262   19.966   10.403   1.00   0.86   1SG   2061       ATOM   2061   C   GLU   253   7 165   22.670   6.061   1.00   0.86   1SG   2062       ATOM   2062   O   GLU   253   7.526   21.943   5.136   1.00   0.86   1SG   2063       ATOM   2063   N   SER   254   8.028   23.388   6.805   1.00   0.54   1SG   2064       ATOM   2064   CA   SER   254   9.435   23.385   6.541   1.00   0.54   1SG   2065       ATOM   2065   CB   SER   254   10.190   24 535   7.224   1.00   0.54   1SG   2066       ATOM   2066   OG   SER   254   11.572   24.466   6.911   1.00   0.54   1SG   2067       ATOM   2067   C   SER   254   10.037   22.098   7.012   1.00   0.54   1SG   2068       ATOM   2068   O   SER   254   9.506   21.413   7.885   1.00   0.54   1SG   2069       ATOM   2069   N   GLU   255   11.179   21.754   6.389   1.00   0.38   1SG   2070       ATOM   2070   CA   GLU   255   11.968   20.577   6.610   1.00   0.38   1SG   2071       ATOM   2071   CB   GLU   255   13.058   20.404   5.540   1.00   0.38   1SG   2072       ATOM   2072   CG   GLU   255   12.501   20.134   4.139   1.00   0.38   1SG   2073       ATOM   2073   CD   GLU   255   13.674   19.996   3.178   1.00   0.38   1SG   2074       ATOM   2074   OE1   GLU   255   14.534   20.917   3.160   1.00   0.38   1SG   2075       ATOM   2075   OE2   GLU   255   13.727   18.968   2.450   1.00   0.38   1SG   2076       ATOM   2076   C   GLU   255   12.652   20.636   7.941   1.00   0.38   1SG   2077       ATOM   2077   O   GLU   255   12.934   19.601   8.542   1.00   0.38   1SG   2078       ATOM   2078   N   VAL   256   12.946   21.851   8.441   1.00   0.39   1SG   2079       ATOM   2079   CA   VAL   256   13.744   21.951   9.628   1.00   0.39   1SG   2080       ATOM   2080   CB   VAL   256   14.050   23.373   10.044   1.00   0.39   1SG   2081       ATOM   2081   CG1   VAL   256   12.763   24.205   10.157   1.00   0.39   1SG   2082       ATOM   2082   CG2   VAL   256   14.854   23.318   11.352   1.00   0.39   1SG   2083       ATOM   2083   C   VAL   256   13.165   21.176   10.778   1.00   0.39   1SG   2084       ATOM   2084   O   VAL   256   13.938   20.461   11.414   1.00   0.39   1SG   2085       ATOM   2085   N   PRO   257   11.903   21.208   11.128   1.00   0.32   1SG   2086       ATOM   2086   CA   PRO   257   11.439   20.447   12.253   1.00   0.32   1SG   2087       ATOM   2087   CD   PRO   257   10.832   21.906   10.433   1.00   0.32   1SG   2088       ATOM   2088   CB   PRO   257   9.954   20.798   12.406   1.00   0.32   1SG   2089       ATOM   2089   CG   PRO   257   9.534   21.324   11.018   1.00   0.32   1SG   2090       ATOM   2090   C   PRO   257   11.736   18.979   12.105   1.00   0.32   1SG   2091       ATOM   2091   O   PRO   257   12.021   18.365   13.131   1.00   0.32   1SG   2092       ATOM   2092   N   PRO   258   11.658   18.348   10.966   1.00   0.35   1SG   2093       ATOM   2093   CA   PRO   258   12.053   16.970   10.939   1.00   0.35   1SG   2094       ATOM   2094   CD   PRO   258   10.637   18.629   9.973   1.00   0.35   1SG   2095       ATOM   2095   CB   PRO   258   11.347   16.337   9.736   1.00   0.35   1SG   2096       ATOM   2096   CG   PRO   258   10.818   17.528   8.920   1.00   0.35   1SG   2097       ATOM   2097   C   PRO   258   13.540   16.820   10.902   1.00   0.35   1SG   2098       ATOM   2098   O   PRO   258   14.044   15.783   11.329   1.00   0.35   1SG   2099       ATOM   2099   N   LYS   259   14.251   17.834   10.375   1.00   0.52   1SG   2100       ATOM   2100   CA   LYS   259   15.668   17.753   10.159   1.00   0.52   1SG   2101       ATOM   2101   CB   LYS   259   16.204   18.876   9.255   1.00   0.52   1SG   2102       ATOM   2102   CG   LYS   259   15.802   18.750   7.785   1.00   0.52   1SG   2103       ATOM   2103   CD   LYS   259   16.123   20.002   6.965   1.00   0.52   1SG   2104       ATOM   2104   CE   LYS   259   15.945   19.816   5.458   1.00   0.52   1SG   2105       ATOM   2105   NZ   LYS   259   16.977   18.901   4.939   1.00   0.52   1SG   2106       ATOM   2106   C   LYS   259   16.503   17.795   11.403   1.00   0.52   1SG   2107       ATOM   2107   O   LYS   259   17.428   16.997   11.547   1.00   0.52   1SG   2108       ATOM   2108   N   HIS   260   16.204   18.698   12.355   1.00   0.64   1SG   2109       ATOM   2109   CA   HIS   260   17.198   18.914   13.370   1.00   0.64   1SG   2110       ATOM   2110   ND1   HIS   260   19.371   21.390   12.699   1.00   0.64   1SG   2111       ATOM   2111   CG   HIS   260   18.005   21.231   12.776   1.00   0.64   1SG   2112       ATOM   2112   CB   HIS   260   17.323   20.383   13.810   1.00   0.64   1SG   2113       ATOM   2113   NE2   HIS   260   18.499   22.585   11.039   1.00   0.64   1SG   2114       ATOM   2114   CD2   HIS   260   17.489   21.967   11.755   1.00   0.64   1SG   2115       ATOM   2115   CE1   HIS   260   19.611   22.208   11.643   1.00   0.64   1SG   2116       ATOM   2116   C   HIS   260   17.055   18.077   14.595   1.00   0.64   1SG   2117       ATOM   2117   O   HIS   260   16.021   17.472   14.877   1.00   0.64   1SG   2118       ATOM   2118   N   LYS   261   18.184   18.023   15.334   1.00   0.79   1SG   2119       ATOM   2119   CA   LYS   261   18.335   17.349   16.587   1.00   0.79   1SG   2120       ATOM   2120   CB   LYS   261   19.794   17.324   17.074   1.00   0.79   1SG   2121       ATOM   2121   CG   LYS   261   20.719   16.457   16.219   1.00   0.79   1SG   2122       ATOM   2122   CD   LYS   261   20.360   14.970   16.241   1.00   0.79   1SG   2123       ATOM   2123   CE   LYS   261   20.696   14.288   17.568   1.00   0.79   1SG   2124       ATOM   2124   NZ   LYS   261   22.152   14.361   17.820   1.00   0.79   1SG   2125       ATOM   2125   C   LYS   261   17.557   18.128   17.592   1.00   0.79   1SG   2126       ATOM   2126   O   LYS   261   16.946   17.560   18.496   1.00   0.79   1SG   2127       ATOM   2127   N   GLU   262   17.584   19.469   17.472   1.00   0.88   1SG   2128       ATOM   2128   CA   GLU   262   16.817   20.262   18.380   1.00   0.88   1SG   2129       ATOM   2129   CB   GLU   262   16.952   21.773   18.131   1.00   0.88   1SG   2130       ATOM   2130   CG   GLU   262   16.525   22.212   16.729   1.00   0.88   1SG   2131       ATOM   2131   CD   GLU   262   16.713   23.719   16.634   1.00   0.88   1SG   2132       ATOM   2132   OE1   GLU   262   17.074   24.336   17.670   1.00   0.88   1SG   2133       ATOM   2133   OE2   GLU   262   16.495   24.273   15.523   1.00   0.88   1SG   2134       ATOM   2134   C   GLU   262   15.405   19.867   18.133   1.00   0.88   1SG   2135       ATOM   2135   O   GLU   262   14.650   19.585   19.062   1.00   0.88   1SG   2136       ATOM   2136   N   THR   263   15.022   19.822   16.844   1.00   0.94   1SG   2137       ATOM   2137   CA   THR   263   13.720   19.355   16.494   1.00   0.94   1SG   2138       ATOM   2138   CB   THR   263   13.324   19.737   15.102   1.00   0.94   1SG   2139       ATOM   2139   OG1   THR   263   14.237   19.191   14.162   1.00   0.94   1SG   2140       ATOM   2140   CG2   THR   263   13.307   21.271   14.996   1.00   0.94   1SG   2141       ATOM   2141   C   THR   263   13.832   17.872   16.603   1.00   0.94   1SG   2142       ATOM   2142   O   THR   263   14.831   17.379   17.120   1.00   0.94   1SG   2143       ATOM   2143   N   ARG   264   12.843   17.081   16.152   1.00   0.93   1SG   2144       ATOM   2144   CA   ARG   264   13.129   15.703   16.420   1.00   0.93   1SG   2145       ATOM   2145   CB   ARG   264   12.980   15.360   17.911   1.00   0.93   1SG   2146       ATOM   2146   CG   ARG   264   11.567   15.614   18.446   1.00   0.93   1SG   2147       ATOM   2147   CD   ARG   264   11.320   17.070   18.848   1.00   0.93   1SG   2148       ATOM   2148   NE   ARG   264   9.917   17.175   19.344   1.00   0.93   1SG   2149       ATOM   2149   CZ   ARG   264   8.914   17.537   18.492   1.00   0.93   1SG   2150       ATOM   2150   NH1   ARG   264   9.195   17.816   17.185   1.00   0.93   1SG   2151       ATOM   2151   NH2   ARG   264   7.631   17.629   18.949   1.00   0.93   1SG   2152       ATOM   2152   C   ARG   264   12.193   14.797   15.700   1.00   0.93   1SG   2153       ATOM   2153   O   ARG   264   11.869   13.730   16.221   1.00   0.93   1SG   2154       ATOM   2154   N   TRP   265   11.724   15.171   14.498   1.00   0.87   1SG   2155       ATOM   2155   CA   TRP   265   10.871   14.233   13.833   1.00   0.87   1SG   2156       ATOM   2156   CB   TRP   265   10.402   14.727   12.453   1.00   0.87   1SG   2157       ATOM   2157   CG   TRP   265   9.409   15.864   12.477   1.00   0.87   1SG   2158       ATOM   2158   CD2   TRP   265   8.070   15.770   11.965   1.00   0.87   1SG   2159       ATOM   2159   CD1   TRP   265   9.569   17.149   12.905   1.00   0.87   1SG   2160       ATOM   2160   NE1   TRP   265   8.412   17.861   12.697   1.00   0.87   1SG   2161       ATOM   2161   CE2   TRP   265   7.482   17.025   12.117   1.00   0.87   1SG   2162       ATOM   2162   CE3   TRP   265   7.391   14.726   11.407   1.00   0.87   1SG   2163       ATOM   2163   CZ2   TRP   265   6.198   17.255   11.713   1.00   0.87   1SG   2164       ATOM   2164   CZ3   TRP   265   6.094   14.959   11.007   1.00   0.87   1SG   2165       ATOM   2165   CH2   TRP   265   5.510   16.199   11.157   1.00   0.87   1SG   2166       ATOM   2166   C   TRP   265   11.697   13.014   13.586   1.00   0.87   1SG   2167       ATOM   2167   O   TRP   265   11.371   11.915   14.033   1.00   0.87   1SG   2168       ATOM   2168   N   LYS   266   12.821   13.206   12.874   1.00   1.04   1SG   2169       ATOM   2169   CA   LYS   266   13.740   12.146   12.599   1.00   1.04   1SG   2170       ATOM   2170   CB   LYS   266   14.785   12.540   11.543   1.00   1.04   1SG   2171       ATOM   2171   CG   LYS   266   15.691   13.689   11.991   1.00   1.04   1SG   2172       ATOM   2172   CD   LYS   266   16.862   13.955   11.043   1.00   1.04   1SG   2173       ATOM   2173   CE   LYS   266   17.886   12.821   10.997   1.00   1.04   1SG   2174       ATOM   2174   NZ   LYS   266   18.971   13.160   10.051   1.00   1.04   1SG   2175       ATOM   2175   C   LYS   266   14.472   11.831   13.863   1.00   1.04   1SG   2176       ATOM   2176   O   LYS   266   14.732   10.671   14.173   1.00   1.04   1SG   2177       ATOM   2177   N   TYR   267   14.773   12.895   14.635   1.00   1.18   1SG   2178       ATOM   2178   CA   TYR   267   15.609   12.894   15.803   1.00   1.18   1SG   2179       ATOM   2179   CB   TYR   267   14.935   12.669   17.162   1.00   1.18   1SG   2180       ATOM   2180   CG   TYR   267   16.034   13.021   18.107   1.00   1.18   1SG   2181       ATOM   2181   CD1   TYR   267   16.261   14.339   18.432   1.00   1.18   1SG   2182       ATOM   2182   CD2   TYR   267   16.853   12.054   18.642   1.00   1.18   1SG   2183       ATOM   2183   CE1   TYR   267   17.278   14.690   19.289   1.00   1.18   1SG   2184       ATOM   2184   CE2   TYR   267   17.871   12.402   19.499   1.00   1.18   1SG   2185       ATOM   2185   CZ   TYR   267   18.086   13.718   19.825   1.00   1.18   1SG   2186       ATOM   2186   OH   TYR   267   19.133   14.069   20.704   1.00   1.18   1SG   2187       ATOM   2187   C   TYR   267   16.687   11.883   15.639   1.00   1.18   1SG   2188       ATOM   2188   O   TYR   267   16.539   10.720   16.021   1.00   1.18   1SG   2189       ATOM   2189   N   HIS   268   17.810   12.345   15.054   1.00   1.03   1SG   2190       ATOM   2190   CA   HIS   268   18.932   11.513   14.756   1.00   1.03   1SG   2191       ATOM   2191   ND1   HIS   268   22.139   10.894   13.994   1.00   1.03   1SG   2192       ATOM   2192   CG   HIS   268   21.020   11.293   13.298   1.00   1.03   1SG   2193       ATOM   2193   CB   HIS   268   19.961   12.207   13.843   1.00   1.03   1SG   2194       ATOM   2194   NE2   HIS   268   22.272   9.947   11.986   1.00   1.03   1SG   2195       ATOM   2195   CD2   HIS   268   21.117   10.705   12.074   1.00   1.03   1SG   2196       ATOM   2196   CE1   HIS   268   22.853   10.092   13.164   1.00   1.03   1SG   2197       ATOM   2197   C   HIS   268   19.613   11.171   16.036   1.00   1.03   1SG   2198       ATOM   2198   O   HIS   268   20.590   11.803   16.432   1.00   1.03   1SG   2199       ATOM   2199   N   PHE   269   19.086   10.142   16.717   1.00   0.91   1SG   2200       ATOM   2200   CA   PHE   269   19.668   9.625   17.915   1.00   0.91   1SG   2201       ATOM   2201   CB   PHE   269   18.684   9.602   19.101   1.00   0.91   1SG   2202       ATOM   2202   CG   PHE   269   19.429   9.247   20.338   1.00   0.91   1SG   2203       ATOM   2203   CD1   PHE   269   20.368   10.095   20.880   1.00   0.91   1SG   2204       ATOM   2204   CD2   PHE   269   19.152   8.080   20.989   1.00   0.91   1SG   2205       ATOM   2205   CE1   PHE   269   21.061   9.780   22.026   1.00   0.91   1SG   2206       ATOM   2206   CE2   PHE   269   19.848   7.778   22.127   1.00   0.91   1SG   2207       ATOM   2207   CZ   PHE   269   20.805   8.598   22.663   1.00   0.91   1SG   2208       ATOM   2208   C   PHE   269   20.000   8.233   17.508   1.00   0.91   1SG   2209       ATOM   2209   O   PHE   269   20.457   8.031   16.383   1.00   0.91   1SG   2210       ATOM   2210   N   GLU   270   19.836   7.239   18.397   1.00   0.79   1SG   2211       ATOM   2211   CA   GLU   270   20.050   5.908   17.929   1.00   0.79   1SG   2212       ATOM   2212   CB   GLU   270   19.786   4.844   19.006   1.00   0.79   1SG   2213       ATOM   2213   CG   GLU   270   20.157   3.427   18.563   1.00   0.79   1SG   2214       ATOM   2214   CD   GLU   270   21.677   3.331   18.532   1.00   0.79   1SG   2215       ATOM   2215   OE1   GLU   270   22.337   4.404   18.526   1.00   0.79   1SG   2216       ATOM   2216   OE2   GLU   270   22.197   2.183   18.512   1.00   0.79   1SG   2217       ATOM   2217   C   GLU   270   19.031   5.748   16.855   1.00   0.79   1SG   2218       ATOM   2218   O   GLU   270   19.378   5.587   15.687   1.00   0.79   1SG   2219       ATOM   2219   N   VAL   271   17.739   5.855   17.235   1.00   0.48   1SG   2220       ATOM   2220   CA   VAL   271   16.679   5.836   16.271   1.00   0.48   1SG   2221       ATOM   2221   CB   VAL   271   16.262   4.467   15.804   1.00   0.48   1SG   2222       ATOM   2222   CG1   VAL   271   15.081   4.647   14.834   1.00   0.48   1SG   2223       ATOM   2223   CG2   VAL   271   17.452   3.716   15.186   1.00   0.48   1SG   2224       ATOM   2224   C   VAL   271   15.456   6.387   16.934   1.00   0.48   1SG   2225       ATOM   2225   O   VAL   271   14.809   5.685   17.709   1.00   0.48   1SG   2226       ATOM   2226   N   VAL   272   15.105   7.663   16.677   1.00   0.62   1SG   2227       ATOM   2227   CA   VAL   272   13.838   8.107   17.179   1.00   0.62   1SG   2228       ATOM   2228   CB   VAL   272   13.810   9.562   17.542   1.00   0.62   1SG   2229       ATOM   2229   CG1   VAL   272   12.397   9.923   18.032   1.00   0.62   1SG   2230       ATOM   2230   CG2   VAL   272   14.914   9.829   18.577   1.00   0.62   1SG   2231       ATOM   2231   C   VAL   272   12.979   7.933   15.988   1.00   0.62   1SG   2232       ATOM   2232   O   VAL   272   12.368   8.878   15.493   1.00   0.62   1SG   2233       ATOM   2233   N   ARG   273   12.888   6.684   15.504   1.00   0.88   1SG   2234       ATOM   2234   CA   ARG   273   12.227   6.570   14.247   1.00   0.88   1SG   2235       ATOM   2235   CB   ARG   273   13.111   6.986   13.058   1.00   0.88   1SG   2236       ATOM   2236   CG   ARG   273   13.600   8.429   13.086   1.00   0.88   1SG   2237       ATOM   2237   CD   ARG   273   14.474   8.803   11.887   1.00   0.88   1SG   2238       ATOM   2238   NE   ARG   273   15.715   7.981   11.946   1.00   0.88   1SG   2239       ATOM   2239   CZ   ARG   273   16.456   7.789   10.815   1.00   0.88   1SG   2240       ATOM   2240   NH1   ARG   273   16.046   8.335   9.633   1.00   0.88   1SG   2241       ATOM   2241   NH2   ARG   273   17.603   7.052   10.863   1.00   0.88   1SG   2242       ATOM   2242   C   ARG   273   11.913   5.148   13.958   1.00   0.88   1SG   2243       ATOM   2243   O   ARG   273   11.137   4.514   14.669   1.00   0.88   1SG   2244       ATOM   2244   N   ASP   274   12.577   4.649   12.887   1.00   0.73   1SG   2245       ATOM   2245   CA   ASP   274   12.405   3.383   12.230   1.00   0.73   1SG   2246       ATOM   2246   CB   ASP   274   13.517   3.073   11.212   1.00   0.73   1SG   2247       ATOM   2247   CG   ASP   274   13.352   4.013   10.027   1.00   0.73   1SG   2248       ATOM   2248   OD1   ASP   274   12.324   4.739   9.985   1.00   0.73   1SG   2249       ATOM   2249   OD2   ASP   274   14.250   4.011   9.144   1.00   0.73   1SG   2250       ATOM   2250   C   ASP   274   12.401   2.286   13.226   1.00   0.73   1SG   2251       ATOM   2251   O   ASP   274   11.684   1.300   13.056   1.00   0.73   1SG   2252       ATOM   2252   N   THR   275   13.195   2.389   14.302   1.00   0.70   1SG   2253       ATOM   2253   CA   THR   275   13.058   1.334   15.259   1.00   0.70   1SG   2254       ATOM   2254   CB   THR   275   14.269   1.168   16.134   1.00   0.70   1SG   2255       ATOM   2255   OG1   THR   275   14.117   0.027   16.966   1.00   0.70   1SG   2256       ATOM   2256   CG2   THR   275   14.473   2.437   16.978   1.00   0.70   1SG   2257       ATOM   2257   C   THR   275   11.867   1.663   16.117   1.00   0.70   1SG   2258       ATOM   2258   O   THR   275   11.910   1.543   17.341   1.00   0.70   1SG   2259       ATOM   2259   N   LEU   276   10.749   2.062   15.469   1.00   0.80   1SG   2260       ATOM   2260   CA   LEU   276   9.533   2.423   16.128   1.00   0.80   1SG   2261       ATOM   2261   CB   LEU   276   8.328   2.570   15.175   1.00   0.80   1SG   2262       ATOM   2262   CG   LEU   276   8.469   3.510   13.964   1.00   0.80   1SG   2263       ATOM   2263   CD2   LEU   276   7.121   3.644   13.236   1.00   0.80   1SG   2264       ATOM   2264   CD1   LEU   276   9.556   3.025   12.996   1.00   0.80   1SG   2265       ATOM   2265   C   LEU   276   9.174   1.199   16.869   1.00   0.80   1SG   2266       ATOM   2266   O   LEU   276   9.527   0.988   18.027   1.00   0.80   1SG   2267       ATOM   2267   N   HIS   277   8.436   0.354   16.141   1.00   0.77   1SG   2268       ATOM   2268   CA   HIS   277   8.011   −0.923   16.591   1.00   0.77   1SG   2269       ATOM   2269   ND1   HIS   277   5.323   0.169   18.180   1.00   0.77   1SG   2270       ATOM   2270   CG   HIS   277   5.662   −0.026   16.860   1.00   0.77   1SG   2271       ATOM   2271   CB   HIS   277   6.517   −1.147   16.346   1.00   0.77   1SG   2272       ATOM   2272   NE2   HIS   277   4.359   1.810   17.029   1.00   0.77   1SG   2273       ATOM   2273   CD2   HIS   277   5.065   0.986   16.171   1.00   0.77   1SG   2274       ATOM   2274   CE1   HIS   277   4.543   1.279   18.225   1.00   0.77   1SG   2275       ATOM   2275   C   HIS   277   8.726   −1.856   15.667   1.00   0.77   1SG   2276       ATOM   2276   O   HIS   277   8.904   −1.538   14.493   1.00   0.77   1SG   2277       ATOM   2277   N   LEU   278   9.169   −3.023   16.165   1.00   0.86   1SG   2278       ATOM   2278   CA   LEU   278   9.903   −3.917   15.319   1.00   0.86   1SG   2279       ATOM   2279   CB   LEU   278   11.338   −4.170   15.845   1.00   0.86   1SG   2280       ATOM   2280   CG   LEU   278   12.273   −5.088   15.017   1.00   0.86   1SG   2281       ATOM   2281   CD2   LEU   278   11.715   −6.504   14.793   1.00   0.86   1SG   2282       ATOM   2282   CD1   LEU   278   13.661   −5.156   15.675   1.00   0.86   1SG   2283       ATOM   2283   C   LEU   278   9.140   −5.195   15.313   1.00   0.86   1SG   2284       ATOM   2284   O   LEU   278   8.610   −5.617   16.339   1.00   0.86   1SG   2285       ATOM   2285   N   THR   279   9.049   −5.839   14.136   1.00   1.01   1SG   2286       ATOM   2286   CA   THR   279   8.334   −7.073   14.082   1.00   1.01   1SG   2287       ATOM   2287   CB   THR   279   8.014   −7.513   12.672   1.00   1.01   1SG   2288       ATOM   2288   OG1   THR   279   7.307   −8.744   12.693   1.00   1.01   1SG   2289       ATOM   2289   CG2   THR   279   9.295   −7.618   11.828   1.00   1.01   1SG   2290       ATOM   2290   C   THR   279   9.161   −8.101   14.784   1.00   1.01   1SG   2291       ATOM   2291   O   THR   279   9.993   −8.789   14.195   1.00   1.01   1SG   2292       ATOM   2292   N   ASN   280   8.955   −8.207   16.108   1.00   1.10   1SG   2293       ATOM   2293   CA   ASN   280   9.691   −9.162   16.877   1.00   1.10   1SG   2294       ATOM   2294   CB   ASN   280   11.206   −8.893   16.901   1.00   1.10   1SG   2295       ATOM   2295   CG   ASN   280   11.431   −7.553   17.587   1.00   1.10   1SG   2296       ATOM   2296   OD1   ASN   280   10.536   −6.710   17.642   1.00   1.10   1SG   2297       ATOM   2297   ND2   ASN   280   12.664   −7.347   18.121   1.00   1.10   1SG   2298       ATOM   2298   C   ASN   280   9.202   −9.043   18.279   1.00   1.10   1SG   2299       ATOM   2299   O   ASN   280   8.137   −8.484   18.534   1.00   1.10   1SG   2300       ATOM   2300   N   LYS   281   9.978   −9.590   19.232   1.00   1.14   1SG   2301       ATOM   2301   CA   LYS   281   9.598   −9.505   20.608   1.00   1.14   1SG   2302       ATOM   2302   CB   LYS   281   10.005   −10.752   21.413   1.00   1.14   1SG   2303       ATOM   2303   CG   LYS   281   9.420   −12.061   20.875   1.00   1.14   1SG   2304       ATOM   2304   CD   LYS   281   7.896   −12.159   20.952   1.00   1.14   1SG   2305       ATOM   2305   CE   LYS   281   7.393   −12.772   22.260   1.00   1.14   1SG   2306       ATOM   2306   NZ   LYS   281   5.921   −12.916   22.223   1.00   1.14   1SG   2307       ATOM   2307   C   LYS   281   10.375   −8.365   21.178   1.00   1.14   1SG   2308       ATOM   2308   O   LYS   281   11.449   −8.568   21.741   1.00   1.14   1SG   2309       ATOM   2309   N   LYS   282   9.860   −7.127   21.047   1.00   1.05   1SG   2310       ATOM   2310   CA   LYS   282   10.609   −6.029   21.580   1.00   1.05   1SG   2311       ATOM   2311   CB   LYS   282   12.056   −5.981   21.059   1.00   1.05   1SG   2312       ATOM   2312   CG   LYS   282   12.969   −5.052   21.862   1.00   1.05   1SG   2313       ATOM   2313   CD   LYS   282   14.458   −5.304   21.609   1.00   1.05   1SG   2314       ATOM   2314   CE   LYS   282   14.951   −6.643   22.163   1.00   1.05   1SG   2315       ATOM   2315   NZ   LYS   282   16.359   −6.870   21.767   1.00   1.05   1SG   2316       ATOM   2316   C   LYS   282   9.928   −4.758   21.182   1.00   1.05   1SG   2317       ATOM   2317   O   LYS   282   8.952   −4.340   21.803   1.00   1.05   1SG   2318       ATOM   2318   N   LYS   283   10.431   −4.114   20.111   1.00   0.77   1SG   2319       ATOM   2319   CA   LYS   283   9.898   −2.861   19.674   1.00   0.77   1SG   2320       ATOM   2320   CB   LYS   283   10.625   −2.279   18.450   1.00   0.77   1SG   2321       ATOM   2321   CG   LYS   283   12.096   −1.927   18.682   1.00   0.77   1SG   2322       ATOM   2322   CD   LYS   283   13.012   −3.146   18.805   1.00   0.77   1SG   2323       ATOM   2323   CE   LYS   283   14.490   −2.785   18.963   1.00   0.77   1SG   2324       ATOM   2324   NZ   LYS   283   14.711   −2.153   20.282   1.00   0.77   1SG   2325       ATOM   2325   C   LYS   283   8.464   −3.073   19.323   1.00   0.77   1SG   2326       ATOM   2326   O   LYS   283   7.647   −2.172   19.512   1.00   0.77   1SG   2327       ATOM   2327   N   ASP   284   8.132   −4.270   18.793   1.00   0.40   1SG   2328       ATOM   2328   CA   ASP   284   6.782   −4.614   18.442   1.00   0.40   1SG   2329       ATOM   2329   CB   ASP   284   6.603   −6.115   18.137   1.00   0.40   1SG   2330       ATOM   2330   CG   ASP   284   5.189   −6.387   17.633   1.00   0.40   1SG   2331       ATOM   2331   OD1   ASP   284   4.367   −5.436   17.580   1.00   0.40   1SG   2332       ATOM   2332   OD2   ASP   284   4.912   −7.568   17.294   1.00   0.40   1SG   2333       ATOM   2333   C   ASP   284   5.928   −4.288   19.620   1.00   0.40   1SG   2334       ATOM   2334   O   ASP   284   6.242   −4.636   20.757   1.00   0.40   1SG   2335       ATOM   2335   N   PRO   285   4.870   −3.577   19.377   1.00   0.24   1SG   2336       ATOM   2336   CA   PRO   285   3.988   −3.206   20.437   1.00   0.24   1SG   2337       ATOM   2337   CD   PRO   285   4.740   −2.716   18.219   1.00   0.24   1SG   2338       ATOM   2338   CB   PRO   285   3.145   −2.043   19.909   1.00   0.24   1SG   2339       ATOM   2339   CG   PRO   285   3.348   −2.087   18.382   1.00   0.24   1SG   2340       ATOM   2340   C   PRO   285   3.205   −4.409   20.792   1.00   0.24   1SG   2341       ATOM   2341   O   PRO   285   2.817   −5.143   19.887   1.00   0.24   1SG   2342       ATOM   2342   N   PRO   286   2.972   −4.645   22.041   1.00   0.32   1SG   2343       ATOM   2343   CA   PRO   286   2.184   −5.793   22.342   1.00   0.32   1SG   2344       ATOM   2344   CD   PRO   286   3.998   −4.427   23.045   1.00   0.32   1SG   2345       ATOM   2345   CB   PRO   286   2.553   −6.222   23.765   1.00   0.32   1SG   2346       ATOM   2346   CG   PRO   286   3.419   −5.074   24.311   1.00   0.32   1SG   2347       ATOM   2347   C   PRO   286   0.761   −5.430   22.139   1.00   0.32   1SG   2348       ATOM   2348   O   PRO   286   0.425   −4.249   22.229   1.00   0.32   1SG   2349       ATOM   2349   N   PRO   287   −0.053   −6.385   21.825   1.00   0.51   1SG   2350       ATOM   2350   CA   PRO   287   −1.439   −6.077   21.681   1.00   0.51   1SG   2351       ATOM   2351   CD   PRO   287   0.354   −7.480   20.963   1.00   0.51   1SG   2352       ATOM   2352   CB   PRO   287   −2.032   −7.140   20.759   1.00   0.51   1SG   2353       ATOM   2353   CG   PRO   287   −0.955   −8.237   20.691   1.00   0.51   1SG   2354       ATOM   2354   C   PRO   287   −2.038   −6.066   23.035   1.00   0.51   1SG   2355       ATOM   2355   O   PRO   287   −1.706   −6.932   23.841   1.00   0.51   1SG   2356       ATOM   2356   N   TYR   288   −2.915   −5.102   23.328   1.00   0.64   1SG   2357       ATOM   2357   CA   TYR   288   −3.517   −5.184   24.611   1.00   0.64   1SG   2358       ATOM   2358   CB   TYR   288   −2.985   −4.172   25.642   1.00   0.64   1SG   2359       ATOM   2359   CG   TYR   288   −1.664   −4.716   26.086   1.00   0.64   1SG   2360       ATOM   2360   CD1   TYR   288   −0.503   −4.445   25.395   1.00   0.64   1SG   2361       ATOM   2361   CD2   TYR   288   −1.595   −5.523   27.201   1.00   0.64   1SG   2362       ATOM   2362   CE1   TYR   288   0.702   −4.963   25.813   1.00   0.64   1SG   2363       ATOM   2363   CE2   TYR   288   −0.394   −6.045   27.625   1.00   0.64   1SG   2364       ATOM   2364   CZ   TYR   288   0.759   −5.764   26.929   1.00   0.64   1SG   2365       ATOM   2365   OH   TYR   288   1.997   −6.294   27.355   1.00   0.64   1SG   2366       ATOM   2366   C   TYR   288   −4.978   −5.048   24.425   1.00   0.64   1SG   2367       ATOM   2367   O   TYR   288   −5.461   −4.044   23.903   1.00   0.64   1SG   2368       ATOM   2368   N   ASN   289   −5.712   −6.101   24.833   1.00   0.62   1SG   2369       ATOM   2369   CA   ASN   289   −7.132   −6.070   24.706   1.00   0.62   1SG   2370       ATOM   2370   CB   ASN   289   −7.838   −7.266   25.376   1.00   0.62   1SG   2371       ATOM   2371   CG   ASN   289   −7.449   −8.565   24.688   1.00   0.62   1SG   2372       ATOM   2372   OD1   ASN   289   −7.100   −9.540   25.352   1.00   0.62   1SG   2373       ATOM   2373   ND2   ASN   289   −7.522   −8.584   23.330   1.00   0.62   1SG   2374       ATOM   2374   C   ASN   289   −7.533   −4.892   25.506   1.00   0.62   1SG   2375       ATOM   2375   O   ASN   289   −8.350   −4.073   25.089   1.00   0.62   1SG   2376       ATOM   2376   N   LEU   290   −6.913   −4.776   26.690   1.00   0.54   1SG   2377       ATOM   2377   CA   LEU   290   −7.241   −3.710   27.570   1.00   0.54   1SG   2378       ATOM   2378   CB   LEU   290   −7.878   −4.212   28.879   1.00   0.54   1SG   2379       ATOM   2379   CG   LEU   290   −9.296   −4.780   28.653   1.00   0.54   1SG   2380       ATOM   2380   CD2   LEU   290   −9.963   −5.159   29.979   1.00   0.54   1SG   2381       ATOM   2381   CD1   LEU   290   −9.302   −5.940   27.647   1.00   0.54   1SG   2382       ATOM   2382   C   LEU   290   −5.979   −2.971   27.852   1.00   0.54   1SG   2383       ATOM   2383   O   LEU   290   −4.879   −3.513   27.747   1.00   0.54   1SG   2384       ATOM   2384   N   THR   291   −6.118   −1.682   28.202   1.00   0.61   1SG   2385       ATOM   2385   CA   THR   291   −4.967   −0.863   28.410   1.00   0.61   1SG   2386       ATOM   2336   CB   THR   291   −4.670   0.051   27.255   1.00   0.61   1SG   2387       ATOM   2387   OG1   THR   291   −5.710   1.003   27.095   1.00   0.61   1SG   2388       ATOM   2388   CG2   THR   291   −4.521   −0.797   25.979   1.00   0.61   1SG   2389       ATOM   2389   C   THR   291   −5.225   −0.005   29.605   1.00   0.61   1SG   2390       ATOM   2390   O   THR   291   −5.849   −0.427   30.576   1.00   0.61   1SG   2391       ATOM   2391   N   MET   292   −4.710   1.237   29.555   1.00   0.96   1SG   2392       ATOM   2392   CA   MET   292   −4.819   2.157   30.649   1.00   0.96   1SG   2393       ATOM   2393   CB   MET   292   −4.172   3.517   30.329   1.00   0.96   1SG   2394       ATOM   2394   CG   MET   292   −4.271   4.527   31.474   1.00   0.96   1SG   2395       ATOM   2395   SD   MET   292   −3.528   6.146   31.122   1.00   0.96   1SG   2396       ATOM   2396   CE   MET   292   −1.844   5.681   31.604   1.00   0.96   1SG   2397       ATOM   2397   C   MET   292   −6.260   2.406   30.933   1.00   0.96   1SG   2398       ATOM   2398   O   MET   292   −6.697   2.381   32.083   1.00   0.96   1SG   2399       ATOM   2399   N   PHE   293   −7.052   2.658   29.880   1.00   1.23   1SG   2400       ATOM   2400   CA   PHE   293   −8.444   2.894   30.102   1.00   1.23   1SG   2401       ATOM   2401   CB   PHE   293   −9.120   1.794   30.960   1.00   1.23   1SG   2402       ATOM   2402   CG   PHE   293   −10.597   1.809   30.722   1.00   1.23   1SG   2403       ATOM   2403   CD1   PHE   293   −11.124   1.173   29.621   1.00   1.23   1SG   2404       ATOM   2404   CD2   PHE   293   −11.469   2.419   31.594   1.00   1.23   1SG   2405       ATOM   2405   CE1   PHE   293   −12.478   1.171   29.377   1.00   1.23   1SG   2406       ATOM   2406   CE2   PHE   293   −12.821   2.426   31.363   1.00   1.23   1SG   2407       ATOM   2407   CZ   PHE   293   −13.327   1.807   30.248   1.00   1.23   1SG   2408       ATOM   2408   C   PHE   293   −8.595   4.252   30.728   1.00   1.23   1SG   2409       ATOM   2409   O   PHE   293   −7.920   5.205   30.348   1.00   1.23   1SG   2410       ATOM   2410   N   THR   294   −9.478   4.379   31.733   1.00   1.14   1SG   2411       ATOM   2411   CA   THR   294   −9.806   5.647   32.317   1.00   1.14   1SG   2412       ATOM   2412   CB   THR   294   −11.272   5.754   32.608   1.00   1.14   1SG   2413       ATOM   2413   OG1   THR   294   −11.671   4.752   33.530   1.00   1.14   1SG   2414       ATOM   2414   CG2   THR   294   −12.017   5.555   31.278   1.00   1.14   1SG   2415       ATOM   2415   C   THR   294   −9.021   5.883   33.570   1.00   1.14   1SG   2416       ATOM   2416   O   THR   294   −8.014   5.230   33.829   1.00   1.14   1SG   2417       ATOM   2417   N   GLY   295   −9.446   6.875   34.380   1.00   0.80   1SG   2418       ATOM   2418   CA   GLY   295   −8.721   7.163   35.584   1.00   0.80   1SG   2419       ATOM   2419   C   GLY   295   −9.619   7.961   36.466   1.00   0.80   1SG   2420       ATOM   2420   O   GLY   295   −10.010   9.074   36.113   1.00   0.80   1SG   2421       ATOM   2421   N   ASN   296   −9.946   7.414   37.654   1.00   0.51   1SG   2422       ATOM   2422   CA   ASN   296   −10.857   8.058   38.557   1.00   0.51   1SG   2423       ATOM   2423   CB   ASN   296   −10.844   7.425   39.963   1.00   0.51   1SG   2424       ATOM   2424   CG   ASN   296   −11.168   5.939   39.891   1.00   0.51   1SG   2425       ATOM   2425   OD1   ASN   296   −10.575   5.115   40.586   1.00   0.51   1SG   2426       ATOM   2426   ND2   ASN   296   −12.150   5.576   39.027   1.00   0.51   1SG   2427       ATOM   2427   C   ASN   296   −10.334   9.431   38.810   1.00   0.51   1SG   2428       ATOM   2428   O   ASN   296   −10.990   10.437   38.559   1.00   0.51   1SG   2429       ATOM   2429   N   ALA   297   −9.126   9.482   39.370   1.00   0.52   1SG   2430       ATOM   2430   CA   ALA   297   −8.463   10.701   39.675   1.00   0.52   1SG   2431       ATOM   2431   CB   ALA   297   −7.554   10.524   40.874   1.00   0.52   1SG   2432       ATOM   2432   C   ALA   297   −7.705   11.222   38.489   1.00   0.52   1SG   2433       ATOM   2433   O   ALA   297   −7.389   12.402   38.427   1.00   0.52   1SG   2434       ATOM   2434   N   TYR   298   −7.417   10.350   37.504   1.00   0.62   1SG   2435       ATOM   2435   CA   TYR   298   −6.500   10.673   36.449   1.00   0.62   1SG   2436       ATOM   2436   CB   TYR   298   −6.462   9.645   35.317   1.00   0.62   1SG   2437       ATOM   2437   CG   TYR   298   −5.481   8.606   35.710   1.00   0.62   1SG   2438       ATOM   2438   CD1   TYR   298   −4.159   8.815   35.400   1.00   0.62   1SG   2439       ATOM   2439   CD2   TYR   298   −5.837   7.455   36.369   1.00   0.62   1SG   2440       ATOM   2440   CE1   TYR   298   −3.193   7.905   35.736   1.00   0.62   1SG   2441       ATOM   2441   CE2   TYR   298   −4.871   6.533   36.709   1.00   0.62   1SG   2442       ATOM   2442   CZ   TYR   298   −3.549   6.756   36.395   1.00   0.62   1SG   2443       ATOM   2443   OH   TYR   298   −2.559   5.816   36.744   1.00   0.62   1SG   2444       ATOM   2444   C   TYR   298   −6.697   11.982   35.768   1.00   0.62   1SG   2445       ATOM   2445   O   TYR   298   −5.826   12.834   35.893   1.00   0.62   1SG   2446       ATOM   2446   N   ILE   299   −7.804   12.249   35.051   1.00   0.59   1SG   2447       ATOM   2447   CA   ILE   299   −7.691   13.494   34.339   1.00   0.59   1SG   2448       ATOM   2448   CB   ILE   299   −7.564   13.336   32.856   1.00   0.59   1SG   2449       ATOM   2449   CG2   ILE   299   −7.431   14.747   32.260   1.00   0.59   1SG   2450       ATOM   2450   CG1   ILE   299   −6.368   12.428   32.518   1.00   0.59   1SG   2451       ATOM   2451   CD1   ILE   299   −6.342   11.977   31.057   1.00   0.59   1SG   2452       ATOM   2452   C   ILE   299   −8.860   14.376   34.607   1.00   0.59   1SG   2453       ATOM   2453   O   ILE   299   −10.007   13.929   34.619   1.00   0.59   1SG   2454       ATOM   2454   N   VAL   300   −8.515   15.668   34.799   1.00   0.62   1SG   2455       ATOM   2455   CA   VAL   300   −9.281   16.836   35.132   1.00   0.62   1SG   2456       ATOM   2456   CB   VAL   300   −10.792   16.709   35.269   1.00   0.62   1SG   2457       ATOM   2457   CG1   VAL   300   −11.254   15.665   36.307   1.00   0.62   1SG   2458       ATOM   2458   CG2   VAL   300   −11.308   18.130   35.573   1.00   0.62   1SG   2459       ATOM   2459   C   VAL   300   −8.627   17.317   36.378   1.00   0.62   1SG   2460       ATOM   2460   O   VAL   300   −7.887   18.300   36.362   1.00   0. 62   1SG   2461       ATOM   2461   N   ALA   301   −8.912   16.639   37.500   1.00   0.68   1SG   2462       ATOM   2462   CA   ALA   301   −8.186   16.859   38.706   1.00   0.68   1SG   2463       ATOM   2463   CB   ALA   301   −9.091   17.116   39.923   1.00   0.68   1SG   2464       ATOM   2464   C   ALA   301   −7.475   15.557   38.913   1.00   0.68   1SG   2465       ATOM   2465   O   ALA   301   −8.006   14.645   39.547   1.00   0.68   1SG   2466       ATOM   2466   N   SER   302   −6.266   15.440   38.325   1.00   0.82   1SG   2467       ATOM   2467   CA   SER   302   −5.444   14.267   38.377   1.00   0.82   1SG   2468       ATOM   2468   CB   SER   302   −4.208   14.342   37.464   1.00   0.82   1SG   2469       ATOM   2469   OG   SER   302   −3.405   15.473   37.759   1.00   0.82   1SG   2470       ATOM   2470   C   SER   302   −4.961   14.103   39.771   1.00   0.82   1SG   2471       ATOM   2471   O   SER   302   −3.806   14.390   40.070   1.00   0.82   1SG   2472       ATOM   2472   N   ARG   303   −5.857   13.657   40.663   1.00   0.91   1SG   2473       ATOM   2473   CA   ARG   303   −5.588   13.475   42.057   1.00   0.91   1SG   2474       ATOM   2474   CB   ARG   303   −6.895   13.126   42.804   1.00   0.91   1SG   2475       ATOM   2475   CG   ARG   303   −6.843   13.254   44.326   1.00   0.91   1SG   2476       ATOM   2476   CD   ARG   303   −7.071   14.687   44.815   1.00   0.91   1SG   2477       ATOM   2477   NE   ARG   303   −8.464   15.087   44.447   1.00   0.91   1SG   2478       ATOM   2478   CZ   ARG   303   −9.520   14.692   45.217   1.00   0.91   1SG   2479       ATOM   2479   NH1   ARG   303   −9.320   13.815   46.243   1.00   0.91   1SG   2480       ATOM   2480   NH2   ARG   303   −10.776   15.159   44.952   1.00   0.91   1SG   2481       ATOM   2481   C   ARG   303   −4.633   12.337   42.287   1.00   0.91   1SG   2482       ATOM   2482   O   ARG   303   −3.598   12.471   42.936   1.00   0.91   1SG   2483       ATOM   2483   N   ASP   304   −4.986   11.176   41.726   1.00   0.60   1SG   2484       ATOM   2484   CA   ASP   304   −4.390   9.897   41.955   1.00   0.60   1SG   2485       ATOM   2485   CB   ASP   304   −5.249   8.764   41.357   1.00   0.60   1SG   2486       ATOM   2486   CG   ASP   304   −4.826   7.453   41.978   1.00   0.60   1SG   2487       ATOM   2487   OD1   ASP   304   −3.952   7.486   42.883   1.00   0.60   1SG   2488       ATOM   2488   OD2   ASP   304   −5.373   6.398   41.560   1.00   0.60   1SG   2489       ATOM   2489   C   ASP   304   −3.027   9.767   41.382   1.00   0.60   1SG   2490       ATOM   2490   O   ASP   304   −2.081   9.450   42.094   1.00   0.60   1SG   2491       ATOM   2491   N   PHE   305   −2.854   10.031   40.079   1.00   0.35   1SG   2492       ATOM   2492   CA   PHE   305   −1.546   9.740   39.583   1.00   0.35   1SG   2493       ATOM   2493   CB   PHE   305   −1.418   9.688   38.058   1.00   0.35   1SG   2494       ATOM   2494   CG   PHE   305   −0.157   8.915   37.889   1.00   0.35   1SG   2495       ATOM   2495   CD1   PHE   305   −0.191   7.538   37.943   1.00   0.35   1SG   2496       ATOM   2496   CD2   PHE   305   1.050   9.548   37.705   1.00   0.35   1SG   2497       ATOM   2497   CE1   PHE   305   0.959   6.799   37.807   1.00   0.35   1SG   2498       ATOM   2498   CE2   PHE   305   2.204   8.814   37.566   1.00   0.35   1SG   2499       ATOM   2499   CZ   PHE   305   2.159   7.441   37.618   1.00   0.35   1SG   2500       ATOM   2500   C   PHE   305   −0.578   10.737   40.115   1.00   0.35   1SG   2501       ATOM   2501   O   PHE   305   0.569   10.403   40.407   1.00   0.35   1SG   2502       ATOM   2502   N   VAL   306   −1.025   11.994   40.275   1.00   0.40   1SG   2503       ATOM   2503   CA   VAL   306   −0.112   13.002   40.711   1.00   0.40   1SG   2504       ATOM   2504   CB   VAL   306   −0.712   14.368   40.868   1.00   0.40   1SG   2505       ATOM   2505   CG1   VAL   306   −1.176   14.883   39.495   1.00   0.40   1SG   2506       ATOM   2506   CG2   VAL   306   −1.805   14.303   41.950   1.00   0.40   1SG   2507       ATOM   2507   C   VAL   306   0.423   12.616   42.040   1.00   0.40   1SG   2508       ATOM   2508   O   VAL   306   1.576   12.914   42.346   1.00   0.40   1SG   2509       ATOM   2509   N   GLN   307   −0.395   11.943   42.867   1.00   0.44   1SG   2510       ATOM   2510   CA   GLN   307   0.088   11.616   44.176   1.00   0.44   1SG   2511       ATOM   2511   CB   GLN   307   −0.877   10.791   45.050   1.00   0.44   1SG   2512       ATOM   2512   CG   GLN   307   −1.008   9.334   44.600   1.00   0.44   1SG   2513       ATOM   2513   CD   GLN   307   −2.029   8.638   45.483   1.00   0.44   1SG   2514       ATOM   2514   OE1   GLN   307   −2.677   9.267   46.317   1.00   0.44   1SG   2515       ATOM   2515   NE2   GLN   307   −2.178   7.299   45.297   1.00   0.44   1SG   2516       ATOM   2516   C   GLN   307   1.297   10.761   44.003   1.00   0.44   1SG   2517       ATOM   2517   O   GLN   307   2.265   10.899   44.743   1.00   0.44   1SG   2518       ATOM   2518   N   HIS   308   1.283   9.863   43.000   1.00   0.44   1SG   2519       ATOM   2519   CA   HIS   308   2.401   8.977   42.837   1.00   0.44   1SG   2520       ATOM   2520   ND1   HIS   308   4.581   7.430   40.882   1.00   0.44   1SG   2521       ATOM   2521   CG   HIS   308   3.395   7.079   41.485   1.00   0.44   1SG   2522       ATOM   2522   CB   HIS   308   2.232   8.008   41.653   1.00   0.44   1SG   2523       ATOM   2523   NE2   HIS   308   4.788   5.307   41.504   1.00   0.44   1SG   2524       ATOM   2524   CD2   HIS   308   3.539   5.780   41.859   1.00   0.44   1SG   2525       ATOM   2525   CE1   HIS   308   5.378   6.334   40.920   1.00   0.44   1SG   2526       ATOM   2526   C   HIS   308   3.651   9.765   42.581   1.00   0.44   1SG   2527       ATOM   2527   O   HIS   308   4.674   9.550   43.232   1.00   0.44   1SG   2528       ATOM   2528   N   VAL   309   3.603   10.716   41.631   1.00   0.46   1SG   2529       ATOM   2529   CA   VAL   309   4.798   11.447   41.311   1.00   0.46   1SG   2530       ATOM   2530   CB   VAL   309   4.643   12.328   40.107   1.00   0.46   1SG   2531       ATOM   2531   CG1   VAL   309   4.580   11.422   38.868   1.00   0.46   1SG   2532       ATOM   2532   CG2   VAL   309   3.372   13.175   40.282   1.00   0.46   1SG   2533       ATOM   2533   C   VAL   309   5.250   12.267   42.480   1.00   0.46   1SG   2534       ATOM   2534   O   VAL   309   6.438   12.298   42.794   1.00   0.46   1SG   2535       ATOM   2535   N   LEU   310   4.323   12.552   43.170   1.00   0.61   1SG   2536       ATOM   2536   CA   LEU   310   4.718   13.752   44.294   1.00   0.61   1SG   2537       ATOM   2537   CB   LEU   310   3.575   14.599   44.892   1.00   0.61   1SG   2538       ATOM   2538   CG   LEU   310   3.152   15.826   44.055   1.00   0.61   1SG   2539       ATOM   2539   CD2   LEU   310   2.616   15.432   42.672   1.00   0.61   1SG   2540       ATOM   2540   CD1   LEU   310   4.285   16.860   43.979   1.00   0.61   1SG   2541       ATOM   2541   C   LEU   310   5.228   12.865   45.388   1.00   0.61   1SG   2542       ATOM   2542   O   LEU   310   6.165   13.225   46.098   1.00   0.61   1SG   2543       ATOM   2543   N   LYS   311   4.621   11.676   45.544   1.00   0.78   1SG   2544       ATOM   2544   CA   LYS   311   4.915   10.793   46.638   1.00   0.78   1SG   2545       ATOM   2545   CB   LYS   311   4.060   9.507   46.614   1.00   0.78   1SG   2546       ATOM   2546   CG   LYS   311   4.129   8.657   47.891   1.00   0.78   1SG   2547       ATOM   2547   CD   LYS   311   5.501   8.045   48.189   1.00   0.78   1SG   2548       ATOM   2548   CE   LYS   311   5.803   6.780   47.380   1.00   0.78   1SG   2549       ATOM   2549   NZ   LYS   311   7.193   6.332   47.629   1.00   0.78   1SG   2550       ATOM   2550   C   LYS   311   6.352   10.386   46.619   1.00   0.78   1SG   2551       ATOM   2551   O   LYS   311   7.013   10.445   47.654   1.00   0.78   1SG   2552       ATOM   2552   N   ASN   312   6.888   9.973   45.453   1.00   0.63   1SG   2553       ATOM   2553   CA   ASN   312   8.258   9.546   45.441   1.00   0.63   1SG   2554       ATOM   2554   CB   ASN   312   8.718   9.006   44.079   1.00   0.63   1SG   2555       ATOM   2555   CG   ASN   312   8.433   10.068   43.047   1.00   0.63   1SG   2556       ATOM   2556   OD1   ASN   312   9.003   11.160   43.064   1.00   0.63   1SG   2557       ATOM   2557   ND2   ASN   312   7.489   9.718   42.132   1.00   0.63   1SG   2558       ATOM   2558   C   ASN   312   9.099   10.693   45.902   1.00   0.63   1SG   2559       ATOM   2559   O   ASN   312   8.706   11.848   45.747   1.00   0.63   1SG   2560       ATOM   2560   N   PRO   313   10.238   10.378   46.482   1.00   0.40   1SG   2561       ATOM   2561   CA   PRO   313   11.051   11.351   47.164   1.00   0.40   1SG   2562       ATOM   2562   CD   PRO   313   11.042   9.269   45.994   1.00   0.40   1SG   2563       ATOM   2563   CB   PRO   313   12.403   10.682   47.402   1.00   0.40   1SG   2564       ATOM   2564   CG   PRO   313   12.504   9.674   46.247   1.00   0.40   1SG   2565       ATOM   2565   C   PRO   313   11.199   12.657   46.470   1.00   0.40   1SG   2566       ATOM   2566   O   PRO   313   11.990   12.767   45.532   1.00   0.40   1SG   2567       ATOM   2567   N   LYS   314   10.424   13.650   46.946   1.00   0.42   1SG   2568       ATOM   2568   CA   LYS   314   10.494   14.989   46.460   1.00   0.42   1SG   2569       ATOM   2569   CB   LYS   314   9.283   15.833   46.890   1.00   0.42   1SG   2570       ATOM   2570   CG   LYS   314   9.078   15.850   48.402   1.00   0.42   1SG   2571       ATOM   2571   CD   LYS   314   8.025   16.853   48.874   1.00   0.42   1SG   2572       ATOM   2572   CE   LYS   314   8.511   18.304   48.896   1.00   0.42   1SG   2573       ATOM   2573   NZ   LYS   314   7.428   19.201   49.361   1.00   0.42   1SG   2574       ATOM   2574   C   LYS   314   11.707   15.570   47.079   1.00   0.42   1SG   2575       ATOM   2575   O   LYS   314   12.526   16.195   46.412   1.00   0.42   1SG   2576       ATOM   2576   N   SER   315   11.870   15.316   48.388   1.00   0.52   1SG   2577       ATOM   2577   CA   SER   315   12.975   15.842   49.123   1.00   0.52   1SG   2578       ATOM   2578   CB   SER   315   12.976   15.400   50.596   1.00   0.52   1SG   2579       ATOM   2579   OG   SER   315   14.094   15.962   51.267   1.00   0.52   1SG   2580       ATOM   2580   C   SER   315   14.210   15.315   48.488   1.00   0.52   1SG   2581       ATOM   2581   O   SER   315   15.191   16.037   48.314   1.00   0.52   1SG   2582       ATOM   2582   N   GLN   316   14.198   14.023   48.117   1.00   0.66   1SG   2583       ATOM   2583   CA   GLN   316   15.357   13.479   47.487   1.00   0.66   1SG   2584       ATOM   2584   CB   GLN   316   15.510   11.958   47.670   1.00   0.66   1SG   2585       ATOM   2585   CG   GLN   316   16.757   11.398   46.985   1.00   0.66   1SG   2586       ATOM   2586   CD   GLN   316   16.799   9.897   47.232   1.00   0.66   1SG   2587       ATOM   2587   OE1   GLN   316   17.748   9.216   46.846   1.00   0.66   1SG   2588       ATOM   2588   NE2   GLN   316   15.743   9.366   47.906   1.00   0.66   1SG   2589       ATOM   2589   C   GLN   316   15.218   13.728   46.020   1.00   0.66   1SG   2590       ATOM   2590   O   GLN   316   15.165   12.789   45.226   1.00   0.66   1SG   2591       ATOM   2591   N   GLN   317   15.145   15.010   45.617   1.00   0.78   1SG   2592       ATOM   2592   CA   GLN   317   15.076   15.297   44.215   1.00   0.78   1SG   2593       ATOM   2593   CB   GLN   317   14.254   16.556   43.857   1.00   0.78   1SG   2594       ATOM   2594   CG   GLN   317   14.872   17.891   44.288   1.00   0.78   1SG   2595       ATOM   2595   CD   GLN   317   14.774   18.068   45.795   1.00   0.78   1SG   2596       ATOM   2596   OE1   GLN   317   13.722   18.415   46.330   1.00   0.78   1SG   2597       ATOM   2597   NE2   GLN   317   15.915   17.839   46.499   1.00   0.78   1SG   2598       ATOM   2598   C   GLN   317   16.489   15.565   43.805   1.00   0.78   1SG   2599       ATOM   2599   O   GLN   317   17.167   16.394   44.408   1.00   0.78   1SG   2600       ATOM   2600   N   LEU   318   17.001   14.835   42.794   1.00   0.79   1SG   2601       ATOM   2601   CA   LEU   318   18.359   15.086   42.401   1.00   0.79   1SG   2602       ATOM   2602   CB   LEU   318   19.298   13.896   42.669   1.00   0.79   1SG   2603       ATOM   2603   CG   LEU   318   19.461   13.558   44.163   1.00   0.79   1SG   2604       ATOM   2604   CD2   LEU   318   20.539   12.482   44.376   1.00   0.79   1SG   2605       ATOM   2605   CD1   LEU   318   18.115   13.173   44.798   1.00   0.79   1SG   2606       ATOM   2606   C   LEU   318   18.388   15.334   40.925   1.00   0.79   1SG   2607       ATOM   2607   O   LEU   318   18.222   14.407   40.135   1.00   0.79   1SG   2608       ATOM   2608   N   ILE   319   18.560   16.606   40.512   1.00   0.72   1SG   2609       ATOM   2609   CA   ILE   319   18.642   16.912   39.113   1.00   0.72   1SG   2610       ATOM   2610   CB   ILE   319   18.402   18.384   38.841   1.00   0.72   1SG   2611       ATOM   2611   CG2   ILE   319   19.513   19.211   39.512   1.00   0.72   1SG   2612       ATOM   2612   CG1   ILE   319   18.203   18.676   37.340   1.00   0.72   1SG   2613       ATOM   2613   CD1   ILE   319   19.434   18.463   36.459   1.00   0.72   1SG   2614       ATOM   2614   C   ILE   319   19.976   16.486   38.565   1.00   0.72   1SG   2615       ATOM   2615   O   ILE   319   20.051   15.789   37.553   1.00   0.72   1SG   2616       ATOM   2616   N   GLU   320   21.069   16.881   39.248   1.00   0.46   1SG   2617       ATOM   2617   CA   GLU   320   22.407   16.647   38.784   1.00   0.46   1SG   2618       ATOM   2618   CB   GLU   320   23.465   17.381   39.628   1.00   0.46   1SG   2619       ATOM   2619   CG   GLU   320   24.898   17.170   39.133   1.00   0.46   1SG   2620       ATOM   2620   CD   GLU   320   25.073   17.950   37.836   1.00   0.46   1SG   2621       ATOM   2621   OE1   GLU   320   24.343   18.959   37.647   1.00   0.46   1SG   2622       ATOM   2622   OE2   GLU   320   25.940   17.545   37.017   1.00   0.46   1SG   2623       ATOM   2623   C   GLU   320   22.728   15.194   38.829   1.00   0.46   1SG   2624       ATOM   2624   O   GLU   320   23.342   14.657   37.909   1.00   0.46   1SG   2625       ATOM   2625   N   TRP   321   22.303   14.511   39.903   1.00   0.19   1SG   2626       ATOM   2626   CA   TRP   321   22.658   13.137   40.092   1.00   0.19   1SG   2627       ATOM   2627   CB   TRP   321   22.123   12.576   41.417   1.00   0.19   1SG   2628       ATOM   2628   CG   TRP   321   22.816   13.158   42.626   1.00   0.19   1SG   2629       ATOM   2629   CD2   TRP   321   23.907   12.520   43.306   1.00   0.19   1SG   2630       ATOM   2630   CD1   TRP   321   22.577   14.326   43.290   1.00   0.19   1SG   2631       ATOM   2631   NE1   TRP   321   23.454   14.457   44.341   1.00   0.19   1SG   2632       ATOM   2632   CE2   TRP   321   24.279   13.351   44.362   1.00   0.19   1SG   2633       ATOM   2633   CE3   TRP   321   24.547   11.337   43.069   1.00   0.19   1SG   2634       ATOM   2634   CZ2   TRP   321   25.302   13.011   45.200   1.00   0.19   1SG   2635       ATOM   2635   CZ3   TRP   321   25.578   10.997   43.917   1.00   0.19   1SG   2636       ATOM   2636   CH2   TRP   321   25.948   11.818   44.961   1.00   0.19   1SG   2637       ATOM   2637   C   TRP   321   22.110   12.315   38.971   1.00   0.19   1SG   2638       ATOM   2638   O   TRP   321   22.782   11.413   38.473   1.00   0.19   1SG   2639       ATOM   2639   N   VAL   322   20.879   12.614   38.524   1.00   0.15   1SG   2640       ATOM   2640   CA   VAL   322   20.300   11.804   37.497   1.00   0.15   1SG   2641       ATOM   2641   CB   VAL   322   18.923   12.263   37.119   1.00   0.15   1SG   2642       ATOM   2642   CG1   VAL   322   18.385   11.348   36.009   1.00   0.15   1SG   2643       ATOM   2643   CG2   VAL   322   18.066   12.269   38.390   1.00   0.15   1SG   2644       ATOM   2644   C   VAL   322   21.177   11.893   36.282   1.00   0.15   1SG   2645       ATOM   2645   O   VAL   322   21.583   10.870   35.732   1.00   0.15   1SG   2646       ATOM   2646   N   LYS   323   21.525   13.120   35.852   1.00   0.33   1SG   2647       ATOM   2647   CA   LYS   323   22.341   13.253   34.680   1.00   0.33   1SG   2648       ATOM   2648   CB   LYS   323   22.566   14.704   34.226   1.00   0.33   1SG   2649       ATOM   2649   CG   LYS   323   23.440   14.775   32.972   1.00   0.33   1SG   2650       ATOM   2650   CD   LYS   323   23.460   16.135   32.275   1.00   0.33   1SG   2651       ATOM   2651   CE   LYS   323   24.447   16.198   31.107   1.00   0.33   1SG   2652       ATOM   2652   NZ   LYS   323   24.407   17.534   30.474   1.00   0.33   1SG   2653       ATOM   2653   C   LYS   323   23.687   12.677   34.947   1.00   0.33   1SG   2654       ATOM   2654   O   LYS   323   24.234   11.967   34.106   1.00   0.33   1SG   2655       ATOM   2655   N   ASP   324   24.256   12.964   36.132   1.00   0.49   1SG   2656       ATOM   2656   CA   ASP   324   25.578   12.497   36.426   1.00   0.49   1SG   2657       ATOM   2657   CB   ASP   324   26.214   13.183   37.650   1.00   0.49   1SG   2658       ATOM   2658   CG   ASP   324   27.696   12.839   37.669   1.00   0.49   1SG   2659       ATOM   2659   OD1   ASP   324   28.114   11.983   36.844   1.00   0.49   1SG   2660       ATOM   2660   OD2   ASP   324   28.430   13.427   38.508   1.00   0.49   1SG   2661       ATOM   2661   C   ASP   324   25.493   11.035   36.693   1.00   0.49   1SG   2662       ATOM   2662   O   ASP   324   25.405   10.596   37.838   1.00   0.49   1SG   2663       ATOM   2663   N   THR   325   25.505   10.243   35.609   1.00   0.73   1SG   2664       ATOM   2664   CA   THR   325   25.434   8.821   35.700   1.00   0.73   1SG   2665       ATOM   2665   CB   THR   325   25.467   8.173   34.349   1.00   0.73   1SG   2666       ATOM   2666   OG1   THR   325   24.325   8.536   33.586   1.00   0.73   1SG   2667       ATOM   2667   CG2   THR   325   25.565   6.652   34.529   1.00   0.73   1SG   2668       ATOM   2668   C   THR   325   26.643   8.340   36.428   1.00   0.73   1SG   2669       ATOM   2669   O   THR   325   26.538   7.553   37.369   1.00   0.73   1SG   2670       ATOM   2670   N   TYR   326   27.830   8.825   36.018   1.00   1.11   1SG   2671       ATOM   2671   CA   TYR   326   29.033   8.338   36.621   1.00   1.11   1SG   2672       ATOM   2672   CB   TYR   326   30.319   8.825   35.933   1.00   1.11   1SG   2673       ATOM   2673   CG   TYR   326   31.459   8.163   36.630   1.00   1.11   1SG   2674       ATOM   2674   CD1   TYR   326   31.994   8.694   37.781   1.00   1.11   1SG   2675       ATOM   2675   CD2   TYR   326   31.991   6.998   36.127   1.00   1.11   1SG   2676       ATOM   2676   CE1   TYR   326   33.043   8.072   38.417   1.00   1.11   1SG   2677       ATOM   2677   CE2   TYR   326   33.040   6.371   36.758   1.00   1.11   1SG   2678       ATOM   2678   CZ   TYR   326   33.569   6.909   37.907   1.00   1.11   1SG   2679       ATOM   2679   OH   TYR   326   34.646   6.270   38.559   1.00   1.11   1SG   2680       ATOM   2680   C   TYR   326   29.057   8.802   38.033   1.00   1.11   1SG   2681       ATOM   2681   O   TYR   326   29.448   9.930   38.333   1.00   1.11   1SG   2682       ATOM   2682   N   SER   327   28.612   7.910   38.935   1.00   1.25   1SG   2683       ATOM   2683   CA   SER   327   28.561   8.157   40.341   1.00   1.25   1SG   2684       ATOM   2684   CB   SER   327   28.122   9.586   40.711   1.00   1.25   1SG   2685       ATOM   2685   OG   SER   327   28.093   9.746   42.122   1.00   1.25   1SG   2686       ATOM   2686   C   SER   327   27.506   7.228   40.824   1.00   1.25   1SG   2687       ATOM   2687   O   SER   327   26.851   6.575   40.014   1.00   1.25   1SG   2688       ATOM   2688   N   PRO   328   27.312   7.113   42.099   1.00   1.12   1SG   2689       ATOM   2689   CA   PRO   328   26.241   6.250   42.487   1.00   1.12   1SG   2690       ATOM   2690   CD   PRO   328   28.427   7.041   43.029   1.00   1.12   1SG   2691       ATOM   2691   CB   PRO   328   26.468   5.923   43.959   1.00   1.12   1SG   2692       ATOM   2692   CG   PRO   328   28.000   6.020   44.102   1.00   1.12   1SG   2693       ATOM   2693   C   PRO   328   24.962   6.943   42.177   1.00   1.12   1SG   2694       ATOM   2694   O   PRO   328   24.763   8.058   42.654   1.00   1.12   1SG   2695       ATOM   2695   N   ASP   329   24.091   6.318   41.366   1.00   0.75   1SG   2696       ATOM   2696   CA   ASP   329   22.831   6.926   41.073   1.00   0.75   1SG   2697       ATOM   2697   CB   ASP   329   22.670   7.242   39.578   1.00   0.75   1SG   2698       ATOM   2698   CG   ASP   329   23.653   8.354   39.240   1.00   0.75   1SG   2699       ATOM   2699   OD1   ASP   329   24.098   9.058   40.185   1.00   0.75   1SG   2700       ATOM   2700   OD2   ASP   329   23.974   8.513   38.032   1.00   0.75   1SG   2701       ATOM   2701   C   ASP   329   21.806   5.907   41.436   1.00   0.75   1SG   2702       ATOM   2702   O   ASP   329   20.618   6.074   41.163   1.00   0.75   1SG   2703       ATOM   2703   N   GLU   330   22.267   4.823   42.088   1.00   0.48   1SG   2704       ATOM   2704   CA   GLU   330   21.430   3.740   42.510   1.00   0.48   1SG   2705       ATOM   2705   CB   GLU   330   22.226   2.571   43.117   1.00   0.48   1SG   2706       ATOM   2706   CG   GLU   330   22.993   1.751   42.080   1.00   0.48   1SG   2707       ATOM   2707   CD   GLU   330   21.973   0.892   41.345   1.00   0.48   1SG   2708       ATOM   2708   OE1   GLU   330   20.794   0.874   41.788   1.00   0.48   1SG   2709       ATOM   2709   OE2   GLU   330   22.357   0.240   40.337   1.00   0.48   1SG   2710       ATOM   2710   C   GLU   330   20.506   4.234   43.569   1.00   0.48   1SG   2711       ATOM   2711   O   GLU   330   19.338   3.850   43.612   1.00   0.48   1SG   2712       ATOM   2712   N   HIS   331   21.009   5.123   44.444   1.00   0.45   1SG   2713       ATOM   2713   CA   HIS   331   20.216   5.588   45.540   1.00   0.45   1SG   2714       ATOM   2714   ND1   HIS   331   22.685   7.828   45.016   1.00   0.45   1SG   2715       ATOM   2715   CG   HIS   331   21.455   7.804   45.635   1.00   0.45   1SG   2716       ATOM   2716   CB   HIS   331   20.933   6.634   46.410   1.00   0.45   1SG   2717       ATOM   2717   NE2   HIS   331   21.744   9.805   44.633   1.00   0.45   1SG   2718       ATOM   2718   CD2   HIS   331   20.893   9.019   45.390   1.00   0.45   1SG   2719       ATOM   2719   CE1   HIS   331   22.806   9.047   44.434   1.00   0.45   1SG   2720       ATOM   2720   C   HIS   331   18.982   6.203   44.976   1.00   0.45   1SG   2721       ATOM   2721   O   HIS   331   17.895   6.021   45.522   1.00   0.45   1SG   2722       ATOM   2722   N   LEU   332   19.116   6.940   43.859   1.00   0.43   1SG   2723       ATOM   2723   CA   LEU   332   17.941   7.491   43.266   1.00   0.43   1SG   2724       ATOM   2724   CB   LEU   332   18.200   8.267   41.962   1.00   0.43   1SG   2725       ATOM   2725   CG   LEU   332   19.029   9.548   42.162   1.00   0.43   1SG   2726       ATOM   2726   CD2   LEU   332   18.407   10.449   43.238   1.00   0.43   1SG   2727       ATOM   2727   CD1   LEU   332   19.254   10.279   40.828   1.00   0.43   1SG   2728       ATOM   2728   C   LEU   332   17.085   6.323   42.925   1.00   0.43   1SG   2729       ATOM   2729   O   LEU   332   17.456   5.485   42.105   1.00   0.43   1SG   2730       ATOM   2730   N   TRP   333   15.904   6.241   43.567   1.00   0.40   1SG   2731       ATOM   2731   CA   TRP   333   15.044   5.120   43.351   1.00   0.40   1SG   2732       ATOM   2732   CB   TRP   333   13.702   5.219   44.098   1.00   0.40   1SG   2733       ATOM   2733   CG   TRP   333   13.830   5.236   45.605   1.00   0.40   1SG   2734       ATOM   2734   CD2   TRP   333   13.903   4.068   46.440   1.00   0.40   1SG   2735       ATOM   2735   CD1   TRP   333   13.899   6.312   46.440   1.00   0.40   1SG   2736       ATOM   2736   NE1   TRP   333   14.010   5.890   47.743   1.00   0.40   1SG   2737       ATOM   2737   CE2   TRP   333   14.013   4.511   47.759   1.00   0.40   1SG   2738       ATOM   2738   CE3   TRP   333   13.880   2.737   46.136   1.00   0.40   1SG   2739       ATOM   2739   CZ2   TRP   333   14.103   3.627   48.796   1.00   0.40   1SG   2740       ATOM   2740   CZ3   TRP   333   13.970   1.849   47.185   1.00   0.40   1SG   2741       ATOM   2741   CH2   TRP   333   14.079   2.285   48.490   1.00   0.40   1SG   2742       ATOM   2742   C   TRP   333   14.756   5.054   41.891   1.00   0.40   1SG   2743       ATOM   2743   O   TRP   333   15.041   5.985   41.138   1.00   0.40   1SG   2744       ATOM   2744   N   ALA   334   14.174   3.927   41.450   1.00   0.47   1SG   2745       ATOM   2745   CA   ALA   334   13.889   3.771   40.058   1.00   0.47   1SG   2746       ATOM   2746   CB   ALA   334   13.133   2.470   39.740   1.00   0.47   1SG   2747       ATOM   2747   C   ALA   334   12.986   4.891   39.686   1.00   0.47   1SG   2748       ATOM   2748   O   ALA   334   13.160   5.532   38.652   1.00   0.47   1SG   2749       ATOM   2749   N   THR   335   11.997   5.163   40.550   1.00   0.67   1SG   2750       ATOM   2750   CA   THR   335   11.086   6.223   40.261   1.00   0.67   1SG   2751       ATOM   2751   CB   THR   335   9.670   5.902   40.682   1.00   0.67   1SG   2752       ATOM   2752   OG1   THR   335   8.805   6.982   40.365   1.00   0.67   1SG   2753       ATOM   2753   CG2   THR   335   9.619   5.575   42.186   1.00   0.67   1SG   2754       ATOM   2754   C   THR   335   11.556   7.444   40.978   1.00   0.67   1SG   2755       ATOM   2755   O   THR   335   11.534   7.526   42.206   1.00   0.67   1SG   2756       ATOM   2756   N   LEU   336   12.047   8.429   40.209   1.00   0.80   1SG   2757       ATOM   2757   CA   LEU   336   12.446   9.652   40.829   1.00   0.80   1SG   2758       ATOM   2758   CB   LEU   336   13.930   9.987   40.601   1.00   0.80   1SG   2759       ATOM   2759   CG   LEU   336   14.397   11.297   41.256   1.00   0.80   1SG   2760       ATOM   2760   CD2   LEU   336   15.824   11.663   40.813   1.00   0.80   1SG   2761       ATOM   2761   CD1   LEU   336   14.254   11.226   42.786   1.00   0.80   1SG   2762       ATOM   2762   C   LEU   336   11.628   10.715   40.175   1.00   0.80   1SG   2763       ATOM   2763   O   LEU   336   12.065   11.344   39.214   1.00   0.80   1SG   2764       ATOM   2764   N   GLN   337   10.405   10.944   40.676   1.00   0.75   1SG   2765       ATOM   2765   CA   GLN   337   9.597   11.958   40.083   1.00   0.75   1SG   2766       ATOM   2766   CB   GLN   337   8.154   12.034   40.610   1.00   0.75   1SG   2767       ATOM   2767   CG   GLN   337   7.411   13.329   40.272   1.00   0.75   1SG   2768       ATOM   2768   CD   GLN   337   7.659   14.319   41.413   1.00   0.75   1SG   2769       ATOM   2769   OE1   GLN   337   8.414   14.024   42.338   1.00   0.75   1SG   2770       ATOM   2770   NE2   GLN   337   7.009   15.511   41.357   1.00   0.75   1SG   2771       ATOM   2771   C   GLN   337   10.200   13.274   40.365   1.00   0.75   1SG   2772       ATOM   2772   O   GLN   337   10.118   14.189   39.548   1.00   0.75   1SG   2773       ATOM   2773   N   ARG   338   10.836   13.405   41.537   1.00   0.55   1SG   2774       ATOM   2774   CA   ARG   338   11.233   14.719   41.909   1.00   0.55   1SG   2775       ATOM   2775   CB   ARG   338   11.475   14.881   43.418   1.00   0.55   1SG   2776       ATOM   2776   CG   ARG   338   11.321   16.333   43.879   1.00   0.55   1SG   2777       ATOM   2777   CD   ARG   338   9.871   16.815   43.808   1.00   0.55   1SG   2778       ATOM   2778   NE   ARG   338   9.827   18.226   44.283   1.00   0.55   1SG   2779       ATOM   2779   CZ   ARG   338   8.719   18.683   44.938   1.00   0.55   1SG   2780       ATOM   2780   NH1   ARG   338   7.677   17.636   45.187   1.00   0.55   1SG   2781       ATOM   2781   NH2   ARG   338   8.650   19.984   45.344   1.00   0.55   1SG   2782       ATOM   2782   C   ARG   338   12.472   15.111   41.185   1.00   0.55   1SG   2783       ATOM   2783   O   ARG   338   13.577   14.995   41.709   1.00   0.55   1SG   2784       ATOM   2784   N   ALA   339   12.296   15.571   39.935   1.00   0.40   1SG   2785       ATOM   2785   CA   ALA   339   13.359   16.168   39.200   1.00   0.40   1SG   2786       ATOM   2786   CB   ALA   339   13.392   15.764   37.718   1.00   0.40   1SG   2787       ATOM   2787   C   ALA   339   12.965   17.597   39.265   1.00   0.40   1SG   2788       ATOM   2788   O   ALA   339   12.271   18.106   38.386   1.00   0.40   1SG   2789       ATOM   2789   N   ARG   340   13.387   18.273   40.345   1.00   0.63   1SG   2790       ATOM   2790   CA   ARG   340   12.941   19.609   40.555   1.00   0.63   1SG   2791       ATOM   2791   CB   ARG   340   12.053   19.738   41.810   1.00   0.63   1SG   2792       ATOM   2792   CG   ARG   340   11.414   21.114   42.012   1.00   0.63   1SG   2793       ATOM   2793   CD   ARG   340   10.679   21.243   43.346   1.00   0.63   1SG   2794       ATOM   2794   NE   ARG   340   10.109   22.617   43.414   1.00   0.63   1SG   2795       ATOM   2795   CZ   ARG   340   9.742   23.145   44.619   1.00   0.63   1SG   2796       ATOM   2796   NH1   ARG   340   9.923   22.426   45.765   1.00   0.63   1SG   2797       ATOM   2797   NH2   ARG   340   9.205   24.398   44.680   1.00   0.63   1SG   2798       ATOM   2798   C   ARG   340   14.146   20.457   40.760   1.00   0.63   1SG   2799       ATOM   2799   O   ARG   340   15.277   19.977   40.788   1.00   0.63   1SG   2800       ATOM   2800   N   TRP   341   13.907   21.769   40.867   1.00   1.01   1SG   2801       ATOM   2801   CA   TRP   341   14.916   22.749   41.102   1.00   1.01   1SG   2802       ATOM   2802   CB   TRP   341   15.754   23.074   39.850   1.00   1.01   1SG   2803       ATOM   2803   CG   TRP   341   16.897   24.035   40.088   1.00   1.01   1SG   2804       ATOM   2804   CD2   TRP   341   18.189   23.619   40.554   1.00   1.01   1SG   2805       ATOM   2805   CD1   TRP   341   16.962   25.390   39.931   1.00   1.01   1SG   2806       ATOM   2806   NE1   TRP   341   18.214   25.843   40.272   1.00   1.01   1SG   2807       ATOM   2807   CE2   TRP   341   18.980   24.763   40.656   1.00   1.01   1SG   2808       ATOM   2808   CE3   TRP   341   18.676   22.383   40.869   1.00   1.01   1SG   2809       ATOM   2809   CZ2   TRP   341   20.217   24.686   41.077   1.00   1.01   1SG   2810       ATOM   2810   CZ3   TRP   341   19.983   22.310   41.294   1.00   1.01   1SG   2811       ATOM   2811   CH2   TRP   341   20.769   23.439   41.395   1.00   1.01   1SG   2812       ATOM   2812   C   TRP   341   14.095   23.941   41.425   1.00   1.01   1SG   2813       ATOM   2813   O   TRP   341   13.328   23.932   42.387   1.00   1.01   1SG   2814       ATOM   2814   N   MET   342   14.259   25.014   40.641   1.00   1.01   1SG   2815       ATOM   2815   CA   MET   342   13.373   26.120   40.788   1.00   1.01   1SG   2816       ATOM   2816   CB   MET   342   14.084   27.482   40.715   1.00   1.01   1SG   2817       ATOM   2817   CG   MET   342   13.145   28.680   40.871   1.00   1.01   1SG   2818       ATOM   2818   SD   MET   342   13.971   30.298   40.786   1.00   1.01   1SG   2819       ATOM   2819   CE   MET   342   12.459   31.264   41.063   1.00   1.01   1SG   2820       ATOM   2820   C   MET   342   12.493   26.007   39.590   1.00   1.01   1SG   2821       ATOM   2821   O   MET   342   12.579   26.824   38.675   1.00   1.01   1SG   2822       ATOM   2822   N   PRO   343   11.650   24.996   39.611   1.00   0.65   1SG   2823       ATOM   2823   CA   PRO   343   10.804   24.676   38.489   1.00   0.65   1SG   2824       ATOM   2824   CD   PRO   343   11.042   24.580   40.865   1.00   0.65   1SG   2825       ATOM   2825   CB   PRO   343   9.810   23.640   39.004   1.00   0.65   1SG   2826       ATOM   2826   CG   PRO   343   9.659   24.023   40.486   1.00   0.65   1SG   2827       ATOM   2827   C   PRO   343   10.098   25.907   38.033   1.00   0.65   1SG   2828       ATOM   2828   O   PRO   343   9.506   26.596   38.860   1.00   0.65   1SG   2829       ATOM   2829   N   GLY   344   10.147   26.187   36.719   1.00   0.31   1SG   2830       ATOM   2830   CA   GLY   344   9.550   27.371   36.182   1.00   0.31   1SG   2831       ATOM   2831   C   GLY   344   10.077   27.489   34.791   1.00   0.31   1SG   2832       ATOM   2832   O   GLY   344   9.818   26.645   33.938   1.00   0.31   1SG   2833       ATOM   2833   N   SER   345   10.802   28.581   34.510   1.00   0.29   1SG   2834       ATOM   2834   CA   SER   345   11.425   28.729   33.231   1.00   0.29   1SG   2835       ATOM   2835   CB   SER   345   12.014   30.134   33.019   1.00   0.29   1SG   2836       ATOM   2836   OG   SER   345   10.978   31.105   33.039   1.00   0.29   1SG   2837       ATOM   2837   C   SER   345   12.559   27.751   33.194   1.00   0.29   1SG   2838       ATOM   2838   O   SER   345   12.919   27.230   32.139   1.00   0.29   1SG   2839       ATOM   2839   N   VAL   346   13.126   27.466   34.383   1.00   0.52   1SG   2840       ATOM   2840   CA   VAL   346   14.309   26.667   34.550   1.00   0.52   1SG   2841       ATOM   2841   CB   VAL   346   14.792   26.583   35.978   1.00   0.52   1SG   2842       ATOM   2842   CG1   VAL   346   14.018   25.507   36.752   1.00   0.52   1SG   2843       ATOM   2843   CG2   VAL   346   16.313   26.378   35.963   1.00   0.52   1SG   2844       ATOM   2844   C   VAL   346   14.146   25.278   33.989   1.00   0.52   1SG   2845       ATOM   2845   O   VAL   346   15.168   24.679   33.660   1.00   0.52   1SG   2846       ATOM   2846   N   PRO   347   12.981   24.692   33.830   1.00   0.58   1SG   2847       ATOM   2847   CA   PRO   347   12.951   23.369   33.269   1.00   0.58   1SG   2848       ATOM   2848   CD   PRO   347   11.862   24.889   34.738   1.00   0.58   1SG   2849       ATOM   2849   CB   PRO   347   11.505   22.899   33.384   1.00   0.58   1SG   2850       ATOM   2850   CG   PRO   347   11.018   23.605   34.661   1.00   0.58   1SG   2851       ATOM   2851   C   PRO   347   13.518   23.360   31.893   1.00   0.58   1SG   2852       ATOM   2852   O   PRO   347   13.800   22.282   31.371   1.00   0.58   1SG   2853       ATOM   2853   N   ASN   348   13.676   24.541   31.278   1.00   0. 42   1SG   2854       ATOM   2854   CA   ASN   348   14.273   24.586   29.984   1.00   0.42   1SG   2855       ATOM   2855   CB   ASN   348   14.364   26.014   29.417   1.00   0.42   1SG   2856       ATOM   2856   CG   ASN   348   12.953   26.516   29.150   1.00   0.42   1SG   2857       ATOM   2857   OD1   ASN   348   12.013   25.733   29.027   1.00   0.42   1SG   2858       ATOM   2858   ND2   ASN   348   12.797   27.863   29.048   1.00   0.42   1SG   2859       ATOM   2859   C   ASN   348   15.674   24.080   30.136   1.00   0.42   1SG   8260       ATOM   2860   O   ASN   348   16.170   23.352   29.281   1.00   0.42   1SG   2861       ATOM   2861   N   HIS   349   16.339   24.421   31.257   1.00   0.48   1SG   2862       ATOM   2862   CA   HIS   349   17.725   24.080   31.430   1.00   0.48   1SG   2863       ATOM   2863   ND1   HIS   349   19.358   22.875   34.147   1.00   0.48   1SG   8264       ATOM   2864   CG   HIS   349   18.423   23.865   33.914   1.00   0.48   1SG   2865       ATOM   2865   CB   HIS   349   18.403   24.710   32.674   1.00   0.48   1SG   2866       ATOM   2866   NE2   HIS   349   18.009   22.904   35.914   1.00   0.48   1SG   2867       ATOM   2867   CD2   HIS   349   17.613   23.868   35.004   1.00   0.48   1SG   2868       ATOM   2868   CE1   HIS   349   19.060   22.334   35.355   1.00   0.48   1SG   2869       ATOM   2869   C   HIS   349   17.931   22.592   31.447   1.00   0.48   1SG   2870       ATOM   2870   O   HIS   349   18.985   22.149   30.994   1.00   0.48   1SG   2871       ATOM   2871   N   PRO   350   17.032   21.764   31.918   1.00   0.62   1SG   2872       ATOM   2872   CA   PRO   350   17.331   20.359   31.911   1.00   0.62   1SG   2873       ATOM   2873   CD   PRO   350   16.109   22.106   32.989   1.00   0.62   1SG   2874       ATOM   2874   CB   PRO   350   16.303   19.700   32.829   1.00   0.62   1SG   2875       ATOM   2875   CG   PRO   350   15.913   20.821   33.804   1.00   0.62   1SG   2876       ATOM   2876   C   PRO   350   17.295   19.838   30.514   1.00   0.62   1SG   2877       ATOM   2877   O   PRO   350   17.575   18.657   30.318   1.00   0.62   1SG   2878       ATOM   2878   N   LYS   351   16.964   20.700   29.534   1.00   0.60   1SG   2879       ATOM   2879   CA   LYS   351   16.826   20.275   28.173   1.00   0.60   1SG   2880       ATOM   2880   CB   LYS   351   16.524   21.451   27.219   1.00   0.60   1SG   2881       ATOM   2881   CG   LYS   351   17.636   22.506   27.138   1.00   0.60   1SG   2882       ATOM   2882   CD   LYS   351   17.464   23.546   26.030   1.00   0.60   1SG   2883       ATOM   2833   CE   LYS   351   18.587   24.586   26.018   1.00   0.60   1SG   2884       ATOM   2884   NZ   LYS   351   18.365   25.567   24.933   1.00   0.60   1SG   2885       ATOM   2885   C   LYS   351   18.092   19.630   27.712   1.00   0.60   1SG   2886       ATOM   2886   O   LYS   351   18.081   18.501   27.225   1.00   0.60   1SG   2887       ATOM   2887   N   TYR   352   19.233   20.314   27.884   1.00   0.49   1SG   2888       ATOM   2888   CA   TYR   352   20.452   19.759   27.391   1.00   0.49   1SG   2889       ATOM   2889   CB   TYR   352   21.653   20.710   27.530   1.00   0.49   1SG   2890       ATOM   2890   CG   TYR   352   22.832   19.985   26.980   1.00   0.49   1SG   2891       ATOM   2891   CD1   TYR   352   23.063   19.952   25.621   1.00   0.49   1SG   2892       ATOM   2892   CD2   TYR   352   23.703   19.333   27.819   1.00   0.49   1SG   2893       ATOM   2893   CE1   TYR   352   24.150   19.280   25.113   1.00   0.49   1SG   2894       ATOM   2894   CE2   TYR   352   24.791   18.659   27.317   1.00   0.49   1SG   2895       ATOM   2895   CZ   TYR   352   25.015   18.632   25.962   1.00   0.49   1SG   2896       ATOM   2896   OH   TYR   352   26.131   17.942   25.443   1.00   0.49   1SG   2897       ATOM   2897   C   TYR   352   20.758   18.541   28.189   1.00   0.49   1SG   2898       ATOM   2898   O   TYR   352   21.189   17.522   27.651   1.00   0.49   1SG   2899       ATOM   2899   N   ASP   353   20.517   18.615   29.507   1.00   0.49   1SG   2900       ATOM   2900   CA   ASP   353   20.916   17.529   30.342   1.00   0.49   1SG   2901       ATOM   2901   CB   ASP   353   20.569   17.779   31.818   1.00   0.49   1SG   2902       ATOM   2902   CG   ASP   353   21.401   18.963   32.292   1.00   0.49   1SG   2903       ATOM   2903   OD1   ASP   353   22.293   19.405   31.519   1.00   0.49   1SG   2904       ATOM   2904   OD2   ASP   353   21.152   19.447   33.428   1.00   0.49   1SG   2905       ATOM   2905   C   ASP   353   20.216   16.273   29.928   1.00   0.49   1SG   2906       ATOM   2906   O   ASP   353   20.860   15.292   29.560   1.00   0.49   1SG   2907       ATOM   2907   N   ILE   354   18.871   16.273   29.962   1.00   0.71   1SG   2908       ATOM   2908   CA   ILE   354   18.151   15.069   29.657   1.00   0.71   1SG   2909       ATOM   2909   CB   ILE   354   16.739   15.067   30.144   1.00   0.71   1SG   2910       ATOM   2910   CG2   ILE   354   16.773   15.237   31.672   1.00   0.71   1SG   2911       ATOM   2911   CG1   ILE   354   15.912   16.134   29.431   1.00   0.71   1SG   2912       ATOM   2912   CD1   ILE   354   14.426   15.926   29.674   1.00   0.71   1SG   2913       ATOM   2913   C   ILE   354   18.138   14.799   28.183   1.00   0.71   1SG   2914       ATOM   2914   O   ILE   354   18.213   13.643   27.770   1.00   0.71   1SG   2915       ATOM   2915   N   SER   355   18.062   15.869   27.362   1.00   0.84   1SG   2916       ATOM   2916   CA   SER   355   17.985   15.776   25.926   1.00   0.84   1SG   2917       ATOM   2917   CB   SER   355   18.845   14.655   25.312   1.00   0.84   1SG   2918       ATOM   2918   OG   SER   355   20.220   14.902   25.568   1.00   0.84   1SG   2919       ATOM   2919   C   SER   355   16.563   15.569   25.494   1.00   0.84   1SG   2920       ATOM   2920   O   SER   355   16.281   14.818   24.561   1.00   0.84   1SG   2921       ATOM   2921   N   ASP   356   15.624   16.249   26.179   1.00   0.69   1SG   2922       ATOM   2922   CA   ASP   356   14.225   16.219   25.847   1.00   0.69   1SG   2923       ATOM   2923   CB   ASP   356   13.282   16.459   27.034   1.00   0.69   1SG   2924       ATOM   2924   CG   ASP   356   13.592   17.852   27.597   1.00   0.69   1SG   2925       ATOM   2925   OD1   ASP   356   14.797   18.206   27.690   1.00   0.69   1SG   2926       ATOM   2926   OD2   ASP   356   12.631   18.591   27.936   1.00   0.69   1SG   2927       ATOM   2927   C   ASP   356   13.934   17.359   24.926   1.00   0.69   1SG   2928       ATOM   2928   O   ASP   356   14.752   18.262   24.758   1.00   0.69   1SG   2929       ATOM   2929   N   MET   357   12.732   17.337   24.311   1.00   0.38   1SG   2930       ATOM   2930   CA   MET   357   12.330   18.412   23.453   1.00   0.38   1SG   2931       ATOM   2931   CB   MET   357   11.057   18.076   22.648   1.00   0.38   1SG   2932       ATOM   2932   CG   MET   357   10.743   19.021   21.487   1.00   0.38   1SG   2933       ATOM   2933   SD   MET   357   9.982   20.595   21.967   1.00   0.38   1SG   2934       ATOM   2934   CE   MET   357   8.406   19.833   22.446   1.00   0.38   1SG   2935       ATOM   2935   C   MET   357   12.081   19.583   24.361   1.00   0.38   1SG   2936       ATOM   2936   O   MET   357   11.287   19.507   25.294   1.00   0.38   1SG   2937       ATOM   2937   N   THR   358   12.811   20.688   24.119   1.00   0.27   1SG   2938       ATOM   2938   CA   THR   358   12.835   21.880   24.926   1.00   0.27   1SG   2939       ATOM   2939   CB   THR   358   13.983   22.767   24.543   1.00   0.27   1SG   2940       ATOM   2940   OG1   THR   358   13.795   23.257   23.224   1.00   0.27   1SG   2941       ATOM   2941   CG2   THR   358   15.279   21.941   24.595   1.00   0.27   1SG   2942       ATOM   2942   C   THR   358   11.603   22.732   24.816   1.00   0.27   1SG   2943       ATOM   2943   O   THR   358   11.173   23.325   25.805   1.00   0.27   1SG   2944       ATOM   2944   N   SER   359   11.016   22.830   23.610   1.00   0.41   1SG   2945       ATOM   2945   CA   SER   359   9.960   23.770   23.338   1.00   0.41   1SG   2946       ATOM   2946   CB   SER   359   9.481   23.744   21.877   1.00   0.41   1SG   2947       ATOM   2947   OG   SER   359   8.447   24.699   21.685   1.00   0.41   1SG   2948       ATOM   2948   C   SER   359   8.763   23.550   24.204   1.00   0.41   1SG   2949       ATOM   2949   O   SER   359   8.568   22.484   24.786   1.00   0.41   1SG   2950       ATOM   2950   N   ILE   360   7.937   24.614   24.322   1.00   0.40   1SG   2951       ATOM   2951   CA   ILE   360   6.719   24.561   25.075   1.00   0.40   1SG   2952       ATOM   2952   CB   ILE   360   6.769   25.389   26.326   1.00   0.40   1SG   2953       ATOM   2953   CG2   ILE   360   5.373   25.376   26.967   1.00   0.40   1SG   2954       ATOM   2954   CG1   ILE   360   7.878   24.872   27.257   1.00   0.40   1SG   2955       ATOM   2955   CD1   ILE   360   7.687   23.420   27.695   1.00   0.40   1SG   2956       ATOM   2956   C   ILE   360   5.649   25.130   24.204   1.00   0.40   1SG   2957       ATOM   2957   O   ILE   360   5.814   26.196   23.614   1.00   0.40   1SG   2958       ATOM   2958   N   ALA   361   4.511   24.421   24.092   1.00   0.47   1SG   2959       ATOM   2959   CA   ALA   361   3.458   24.932   23.270   1.00   0.47   1SG   2960       ATOM   2960   CB   ALA   361   2.968   23.931   22.213   1.00   0.47   1SG   2961       ATOM   2961   C   ALA   361   2.305   25.222   24.161   1.00   0.47   1SG   2962       ATOM   2962   O   ALA   361   1.822   24.333   24.859   1.00   0.47   1SG   2963       ATOM   2963   N   ARG   362   1.847   26.489   24.147   1.00   0.75   1SG   2964       ATOM   2964   CA   ARG   362   0.733   26.935   24.929   1.00   0.75   1SG   2965       ATOM   2965   CB   ARG   362   −0.638   26.473   24.407   1.00   0.75   1SG   2966       ATOM   2966   CG   ARG   362   −0.803   24.953   24.387   1.00   0.75   1SG   2967       ATOM   2967   CD   ARG   362   −2.256   24.494   24.301   1.00   0.75   1SG   2968       ATOM   2968   NE   ARG   362   −2.909   24.863   25.589   1.00   0.75   1SG   2969       ATOM   2969   CZ   ARG   362   −2.862   24.004   26.648   1.00   0.75   1SG   2970       ATOM   2970   NH1   ARG   362   −2.216   22.807   26.527   1.00   0.75   1SG   2971       ATOM   2971   NH2   ARG   362   −3.462   24.339   27.828   1.00   0.75   1SG   2972       ATOM   2972   C   ARG   362   0.867   26.429   26.321   1.00   0.75   1SG   2973       ATOM   2973   O   ARG   362   −0.078   25.873   26.870   1.00   0.75   1SG   2974       ATOM   2974   N   LEU   363   2.056   26.609   26.915   1.00   0.73   1SG   2975       ATOM   2975   CA   LEU   363   2.353   26.311   28.288   1.00   0.73   1SG   2976       ATOM   2976   CB   LEU   363   1.198   26.198   29.343   1.00   0.73   1SG   2977       ATOM   2977   CG   LEU   363   −0.162   26.964   29.342   1.00   0.73   1SG   2978       ATOM   2978   CD2   LEU   363   −0.287   28.149   28.390   1.00   0.73   1SG   2979       ATOM   2979   CD1   LEU   363   −0.676   27.176   30.775   1.00   0.73   1SG   2980       ATOM   2980   C   LEU   363   2.850   24.901   28.413   1.00   0.73   1SG   2981       ATOM   2981   O   LEU   363   3.596   24.607   29.345   1.00   0.73   1SG   2982       ATOM   2982   N   VAL   364   2.476   23.986   27.493   1.00   0.67   1SG   2983       ATOM   2983   CA   VAL   364   2.726   22.591   27.763   1.00   0.67   1SG   2984       ATOM   2984   CB   VAL   364   1.586   21.713   27.323   1.00   0.67   1SG   2985       ATOM   2985   CG1   VAL   364   1.930   20.247   27.639   1.00   0.67   1SG   2986       ATOM   2986   CG2   VAL   364   0.292   22.213   27.999   1.00   0.67   1SG   2987       ATOM   2987   C   VAL   364   3.966   22.063   27.121   1.00   0.67   1SG   2988       ATOM   2988   O   VAL   364   4.235   22.304   25.948   1.00   0.67   1SG   2989       ATOM   2989   N   LYS   365   4.747   21.285   27.902   1.00   0.90   1SG   2990       ATOM   2990   CA   LYS   365   5.961   20.700   27.414   1.00   0.90   1SG   2991       ATOM   2991   CB   LYS   365   7.080   20.548   28.466   1.00   0.90   1SG   2992       ATOM   2992   CG   LYS   365   6.586   20.301   29.889   1.00   0.90   1SG   2993       ATOM   2993   CD   LYS   365   5.893   21.533   30.469   1.00   0.90   1SG   2994       ATOM   2994   CE   LYS   365   6.787   22.775   30.434   1.00   0.90   1SG   2995       ATOM   2995   NZ   LYS   365   5.965   24.002   30.505   1.00   0.90   1SG   2996       ATOM   2996   C   LYS   365   5.686   19.371   26.789   1.00   0.90   1SG   2997       ATOM   2997   O   LYS   365   4.603   18.801   26.902   1.00   0.90   1SG   2998       ATOM   2998   N   TRP   366   6.715   18.862   26.094   1.00   0.94   1SG   2999       ATOM   2999   CA   TRP   366   6.696   17.651   25.328   1.00   0.94   1SG   3000       ATOM   3000   CB   TRP   366   8.115   17.325   24.822   1.00   0.94   1SG   3001       ATOM   3001   CG   TRP   366   9.061   17.102   25.982   1.00   0.94   1SG   3002       ATOM   3002   CD2   TRP   366   9.558   15.821   26.401   1.00   0.94   1SG   3003       ATOM   3003   CD1   TRP   366   9.592   18.018   26.840   1.00   0.94   1SG   3004       ATOM   3004   NE1   TRP   366   10.363   17.387   27.784   1.00   0.94   1SG   3005       ATOM   3005   CE2   TRP   366   10.360   16.035   27.523   1.00   0.94   1SG   3006       ATOM   3006   CE3   TRP   366   9.359   14.569   25.896   1.00   0.94   1SG   3007       ATOM   3007   CZ2   TRP   366   10.980   15.001   28.165   1.00   0.94   1SG   3008       ATOM   3008   CZ3   TRP   366   9.990   13.532   26.546   1.00   0.94   1SG   3009       ATOM   3009   CH2   TRP   366   10.782   13.738   27.656   1.00   0.94   1SG   3010       ATOM   3010   C   TRP   366   6.234   16.510   26.190   1.00   0.94   1SG   3011       ATOM   3011   O   TRP   366   6.816   16.207   27.231   1.00   0.94   1SG   3012       ATOM   3012   N   GLN   367   5.152   15.844   25.744   1.00   0.65   1SG   3013       ATOM   3013   CA   GLN   367   4.586   14.691   26.377   1.00   0.65   1SG   3014       ATOM   3014   CB   GLN   367   5.417   13.415   26.186   1.00   0.65   1SG   3015       ATOM   3015   CG   GLN   367   6.788   13.477   26.858   1.00   0.65   1SG   3016       ATOM   3016   CD   GLN   367   7.419   12.108   26.707   1.00   0.65   1SG   3017       ATOM   3017   OE1   GLN   367   8.124   11.619   27.586   1.00   0.65   1SG   3018       ATOM   3018   NE2   GLN   367   7.172   11.467   25.540   1.00   0.65   1SG   3019       ATOM   3019   C   GLN   367   4.448   14.913   27.848   1.00   0.65   1SG   3020       ATOM   3020   O   GLN   367   4.567   13.976   28.636   1.00   0.65   1SG   3021       ATOM   3021   N   GLY   368   4.167   16.158   28.266   1.00   0.45   1SG   3022       ATOM   3022   CA   GLY   368   4.055   16.403   29.668   1.00   0.45   1SG   3023       ATOM   3023   C   GLY   368   2.637   16.200   30.099   1.00   0.45   1SG   3024       ATOM   3024   O   GLY   368   1.699   16.310   29.310   1.00   0.45   1SG   3025       ATOM   3025   N   HIS   369   2.471   15.854   31.389   1.00   0.62   1SG   3026       ATOM   3026   CA   HIS   369   1.199   15.784   32.050   1.00   0.62   1SG   3027       ATOM   3027   ND1   HIS   369   −1.462   14.197   31.123   1.00   0.62   1SG   3028       ATOM   3028   CG   HIS   369   −0.199   13.732   31.412   1.00   0.62   1SG   3029       ATOM   3029   CB   HIS   369   0.699   14.379   32.422   1.00   0.62   1SG   3030       ATOM   3030   NE2   HIS   369   −1.178   12.349   29.924   1.00   0.62   1SG   3031       ATOM   3031   CD2   HIS   369   −0.041   12.605   30.670   1.00   0.62   1SG   3032       ATOM   3032   CE1   HIS   369   −2.003   13.333   30.228   1.00   0.62   1SG   3033       ATOM   3033   C   HIS   369   1.426   16.453   33.359   1.00   0.62   1SG   3034       ATOM   3034   O   HIS   369   2.449   16.209   33.996   1.00   0.62   1SG   3035       ATOM   3035   N   GLU   370   0.495   17.326   33.797   1.00   0.74   1SG   3036       ATOM   3036   CA   GLU   370   0.683   17.981   35.062   1.00   0.74   1SG   3037       ATOM   3037   CB   GLU   370   0.994   16.964   36.187   1.00   0.74   1SG   3038       ATOM   3038   CG   GLU   370   1.433   17.540   37.537   1.00   0.74   1SG   3039       ATOM   3039   CD   GLU   370   0.223   18.103   38.261   1.00   0.74   1SG   3040       ATOM   3040   OE1   GLU   370   −0.809   18.365   37.589   1.00   0.74   1SG   3041       ATOM   3041   OE2   GLU   370   0.320   18.281   39.504   1.00   0.74   1SG   3042       ATOM   3042   C   GLU   370   1.828   18.934   34.930   1.00   0.74   1SG   3043       ATOM   3043   O   GLU   370   2.243   19.572   35.896   1.00   0.74   1SG   3044       ATOM   3044   N   GLY   371   2.353   19.082   33.703   1.00   0.46   1SG   3045       ATOM   3045   CA   GLY   371   3.468   19.948   33.496   1.00   0.46   1SG   3046       ATOM   3046   C   GLY   371   4.678   19.146   33.803   1.00   0.46   1SG   3047       ATOM   3047   O   GLY   371   5.810   19.600   33.642   1.00   0.46   1SG   3048       ATOM   3048   N   ASP   372   4.462   17.898   34.247   1.00   0.31   1SG   3049       ATOM   3049   CA   ASP   372   5.593   17.109   34.599   1.00   0.31   1SG   3050       ATOM   3050   CB   ASP   372   5.423   16.352   35.926   1.00   0.31   1SG   3051       ATOM   3051   CG   ASP   372   5.402   17.383   37.046   1.00   0.31   1SG   3052       ATOM   3052   OD1   ASP   372   5.665   18.580   36.754   1.00   0.31   1SG   3053       ATOM   3053   OD2   ASP   372   5.115   16.990   38.208   1.00   0.31   1SG   3054       ATOM   3054   C   ASP   372   5.809   16.109   33.527   1.00   0.31   1SG   3055       ATOM   3055   O   ASP   372   4.893   15.406   33.104   1.00   0.31   1SG   3056       ATOM   3056   N   ILE   373   7.041   16.070   32.998   1.00   0.49   1SG   3057       ATOM   3057   CA   ILE   373   7.301   15.005   32.095   1.00   0.49   1SG   3058       ATOM   3058   CB   ILE   373   8.421   15.288   31.139   1.00   0.49   1SG   3059       ATOM   3059   CG2   ILE   373   8.721   13.996   30.361   1.00   0.49   1SG   3060       ATOM   3060   CG1   ILE   373   8.053   16.475   30.231   1.00   0.49   1SG   3061       ATOM   3061   CD1   ILE   373   7.934   17.813   30.963   1.00   0.49   1SG   3062       ATOM   3062   C   ILE   373   7.728   13.936   33.031   1.00   0.49   1SG   3063       ATOM   3063   O   ILE   373   8.898   13.557   33.079   1.00   0.49   1SG   3064       ATOM   3064   N   ASP   374   6.759   13.465   33.843   1.00   0.67   1SG   3065       ATOM   3065   CA   ASP   374   7.028   12.452   34.814   1.00   0.67   1SG   3066       ATOM   3066   CB   ASP   374   7.114   13.011   36.247   1.00   0.67   1SG   3067       ATOM   3067   CG   ASP   374   7.746   11.932   37.106   1.00   0.67   1SG   3068       ATOM   3068   OD1   ASP   374   7.060   10.925   37.426   1.00   0.67   1SG   3069       ATOM   3069   OD2   ASP   374   8.946   12.106   37.438   1.00   0.67   1SG   3070       ATOM   3070   C   ASP   374   5.871   11.509   34.778   1.00   0.67   1SG   3071       ATOM   3071   O   ASP   374   5.987   10.343   35.155   1.00   0.67   1SG   3072       ATOM   3072   N   LYS   375   4.709   12.000   34.306   1.00   0.63   1SG   3073       ATOM   3073   CA   LYS   375   3.570   11.143   34.186   1.00   0.63   1SG   3074       ATOM   3074   CB   LYS   375   2.224   11.886   34.257   1.00   0.63   1SG   3075       ATOM   3075   CG   LYS   375   1.921   12.538   35.606   1.00   0.63   1SG   3076       ATOM   3076   CD   LYS   375   0.720   13.488   35.569   1.00   0.63   1SG   3077       ATOM   3077   CE   LYS   375   −0.626   12.794   35.813   1.00   0.63   1SG   3078       ATOM   3078   NZ   LYS   375   −0.891   11.795   34.753   1.00   0.63   1SG   3079       ATOM   3079   C   LYS   375   3.666   10.599   32.808   1.00   0.63   1SG   3080       ATOM   3080   O   LYS   375   2.661   10.326   32.154   1.00   0.63   1SG   3081       ATOM   3081   N   GLY   376   4.911   10.426   32.343   1.00   0.41   1SG   3082       ATOM   3082   CA   GLY   376   5.170   9.953   31.024   1.00   0.41   1SG   3083       ATOM   3083   C   GLY   376   6.541   10.432   30.729   1.00   0.41   1SG   3084       ATOM   3084   O   GLY   376   6.903   10.661   29.580   1.00   0.41   1SG   3085       ATOM   3085   N   ALA   377   7.339   10.572   31.802   1.00   0.32   1SG   3086       ATOM   3086   CA   ALA   377   8.693   11.030   31.780   1.00   0.32   1SG   3087       ATOM   3087   CB   ALA   377   9.409   10.865   33.130   1.00   0.32   1SG   3088       ATOM   3088   C   ALA   377   9.463   10.198   30.818   1.00   0.32   1SG   3089       ATOM   3089   O   ALA   377   8.961   9.291   30.160   1.00   0.32   1SG   3090       ATOM   3090   N   PRO   378   10.698   10.568   30.710   1.00   0.61   1SG   3091       ATOM   3091   CA   PRO   378   11.610   9.832   29.886   1.00   0.61   1SG   3092       ATOM   3092   CD   PRO   378   11.041   11.979   30.774   1.00   0.61   1SG   3093       ATOM   3093   CB   PRO   378   12.633   10.844   29.369   1.00   0.61   1SG   3094       ATOM   3094   CG   PRO   378   12.504   12.043   30.320   1.00   0.61   1SG   3095       ATOM   3095   C   PRO   378   12.233   8.771   30.727   1.00   0.61   1SG   3096       ATOM   3096   O   PRO   378   11.995   8.749   31.934   1.00   0.61   1SG   3097       ATOM   3097   N   TYR   379   13.028   7.382   30.107   1.00   0.95   1SG   3098       ATOM   3098   CA   TYR   379   13.729   6.871   30.832   1.00   0.95   1SG   3099       ATOM   3099   CB   TYR   379   13.263   5.427   30.570   1.00   0.95   1SG   3100       ATOM   3100   CG   TYR   379   12.064   5.158   31.417   1.00   0.95   1SG   3101       ATOM   3101   CD1   TYR   379   12.247   4.733   32.718   1.00   0.95   1SG   3102       ATOM   3102   CD2   TYR   379   10.779   5.328   30.943   1.00   0.95   1SG   3103       ATOM   3103   CE1   TYR   379   11.172   4.473   33.535   1.00   0.95   1SG   3104       ATOM   3104   CE2   TYR   379   9.698   5.067   31.758   1.00   0.95   1SG   3105       ATOM   3105   CZ   TYR   379   9.892   4.644   33.056   1.00   0.95   1SG   3106       ATOM   3106   OH   TYR   379   8.785   4.380   33.890   1.00   0.95   1SG   3107       ATOM   3107   C   TYR   379   15.159   6.939   30.434   1.00   0.95   1SG   3108       ATOM   3108   O   TYR   379   15.666   8.002   30.080   1.00   0.95   1SG   3109       ATOM   3109   N   ALA   380   15.828   5.775   30.546   1.00   1.06   1SG   3110       ATOM   3110   CA   ALA   380   17.202   5.500   30.231   1.00   1.06   1SG   3111       ATOM   3111   CB   ALA   380   17.399   4.933   28.827   1.00   1.06   1SG   3112       ATOM   3112   C   ALA   380   18.059   6.712   30.317   1.00   1.06   1SG   3113       ATOM   3113   O   ALA   380   18.337   7.374   29.319   1.00   1.06   1SG   3114       ATOM   3114   N   PRO   381   18.472   7.026   31.503   1.00   1.12   1SG   3115       ATOM   3115   CA   PRO   381   19.399   8.099   31.676   1.00   1.12   1SG   3116       ATOM   3116   CD   PRO   381   17.605   6.884   32.647   1.00   1.12   1SG   3117       ATOM   3117   CB   PRO   381   19.285   8.554   33.125   1.00   1.12   1SG   3118       ATOM   3118   CG   PRO   381   17.867   8.122   33.521   1.00   1.12   1SG   3119       ATOM   3119   C   PRO   381   20.718   7.501   31.363   1.00   1.12   1SG   3120       ATOM   3120   O   PRO   381   21.381   7.983   30.448   1.00   1.12   1SG   3121       ATOM   3121   N   CYS   382   21.112   6.450   32.113   1.00   1.08   1SG   3122       ATOM   3122   CA   CYS   382   22.296   5.746   31.736   1.00   1.08   1SG   3123       ATOM   3123   CB   CYS   382   22.622   4.533   32.625   1.00   1.08   1SG   3124       ATOM   3124   SG   CYS   382   23.024   4.945   34.347   1.00   1.08   1SG   3125       ATOM   3125   C   CYS   382   21.873   5.151   30.450   1.00   1.08   1SG   3126       ATOM   3126   O   CYS   382   22.507   5.326   29.411   1.00   1.08   1SG   3127       ATOM   3127   N   SER   383   20.723   4.453   30.545   1.00   0.95   1SG   3128       ATOM   3128   CA   SER   383   20.048   3.804   29.469   1.00   0.95   1SG   3129       ATOM   3129   CB   SER   383   20.944   3.377   28.291   1.00   0.95   1SG   3130       ATOM   3130   OG   SER   383   20.159   2.749   27.287   1.00   0.95   1SG   3131       ATOM   3131   C   SER   383   19.445   2.556   30.019   1.00   0.95   1SG   3132       ATOM   3132   O   SER   383   20.114   1.777   30.695   1.00   0.95   1SG   3133       ATOM   3133   N   GLY   384   18.125   2.394   29.801   1.00   0.78   1SG   3134       ATOM   3134   CA   GLY   384   17.418   1.189   30.128   1.00   0.78   1SG   3135       ATOM   3135   C   GLY   384   17.312   1.040   31.606   1.00   0.78   1SG   3136       ATOM   3136   O   GLY   384   16.619   0.159   32.113   1.00   0.78   1SG   3137       ATOM   3137   N   ILE   385   17.988   1.920   32.353   1.00   0.63   1SG   3138       ATOM   3138   CA   ILE   385   17.940   1.772   33.767   1.00   0.63   1SG   3139       ATOM   3139   CB   ILE   385   19.073   2.459   34.450   1.00   0.63   1SG   3140       ATOM   3140   CG2   ILE   385   20.376   1.765   34.023   1.00   0.63   1SG   3141       ATOM   3141   CG1   ILE   385   19.029   3.955   34.129   1.00   0.63   1SG   3142       ATOM   3142   CD1   ILE   385   20.020   4.766   34.953   1.00   0.63   1SG   3143       ATOM   3143   C   ILE   385   16.657   2.362   34.216   1.00   0.63   1SG   3144       ATOM   3144   O   ILE   385   16.032   3.142   33.500   1.00   0.63   1SG   3145       ATOM   3145   N   HIS   386   16.213   1.967   35.417   1.00   0.53   1SG   3146       ATOM   3146   CA   HIS   386   14.976   2.478   35.900   1.00   0.53   1SG   3147       ATOM   3147   ND1   HIS   386   16.124   −0.108   37.675   1.00   0.53   1SG   3148       ATOM   3148   CG   HIS   386   15.434   1.053   37.946   1.00   0.53   1SG   3149       ATOM   3149   CB   HIS   386   14.388   1.623   37.034   1.00   0.53   1SG   3150       ATOM   3150   NE2   HIS   386   16.865   0.624   39.636   1.00   0.53   1SG   3151       ATOM   3151   CD2   HIS   386   15.900   1.489   39.147   1.00   0.53   1SG   3152       ATOM   3152   CE1   HIS   386   16.964   −0.318   38.717   1.00   0.53   1SG   3153       ATOM   3153   C   HIS   386   15.204   3.858   36.402   1.00   0.53   1SG   3154       ATOM   3154   O   HIS   386   15.005   4.137   37.582   1.00   0.53   1SG   3155       ATOM   3155   N   GLN   387   15.649   4.772   35.520   1.00   0.54   1SG   3156       ATOM   3156   CA   GLN   387   15.739   6.105   36.017   1.00   0.54   1SG   3157       ATOM   3157   CB   GLN   387   17.163   6.702   36.102   1.00   0.54   1SG   3158       ATOM   3158   CG   GLN   387   18.117   5.936   37.033   1.00   0.54   1SG   3159       ATOM   3159   CD   GLN   387   19.222   6.892   37.500   1.00   0.54   1SG   3160       ATOM   3160   OE1   GLN   387   19.006   7.647   38.447   1.00   0.54   1SG   3161       ATOM   3161   NE2   GLN   387   20.416   6.879   36.846   1.00   0.54   1SG   3162       ATOM   3162   C   GLN   387   14.906   6.957   35.121   1.00   0.54   1SG   3163       ATOM   3163   O   GLN   387   15.108   7.026   33.912   1.00   0.54   1SG   3164       ATOM   3164   N   ARG   388   13.891   7.609   35.701   1.00   0.61   1SG   3165       ATOM   3165   CA   ARG   388   13.086   8.499   34.926   1.00   0.61   1SG   3166       ATOM   3166   CB   ARG   388   11.696   7.944   34.556   1.00   0.61   1SG   3167       ATOM   3167   CG   ARG   388   10.785   7.647   35.749   1.00   0.61   1SG   3168       ATOM   3168   CD   ARG   388   10.117   8.883   36.359   1.00   0.61   1SG   3169       ATOM   3169   NE   ARG   388   9.216   8.393   37.436   1.00   0.61   1SG   3170       ATOM   3170   CZ   ARG   388   7.972   7.947   37.108   1.00   0.61   1SG   3171       ATOM   3171   NH1   ARG   388   7.540   8.017   35.814   1.00   0.61   1SG   3172       ATOM   3172   NH2   ARG   388   7.172   7.408   38.071   1.00   0.61   1SG   3173       ATOM   3173   C   ARG   388   12.886   9.691   35.793   1.00   0.61   1SG   3174       ATOM   3174   O   ARG   388   12.874   9.567   37.017   1.00   0.61   1SG   3175       ATOM   3175   N   ALA   389   12.761   10.892   35.199   1.00   0.51   1SG   3176       ATOM   3176   CA   ALA   389   12.540   11.989   36.092   1.00   0.51   1SG   3177       ATOM   3177   CB   ALA   389   13.730   12.244   37.030   1.00   0.51   1SG   3178       ATOM   3178   C   ALA   389   12.322   13.253   35.324   1.00   0.51   1SG   3179       ATOM   3179   O   ALA   389   12.738   13.357   34.172   1.00   0.51   1SG   3180       ATOM   3180   N   ILE   390   11.580   14.199   35.953   1.00   0.45   1SG   3181       ATOM   3181   CA   ILE   390   11.370   15.569   35.556   1.00   0.45   1SG   3182       ATOM   3182   CB   ILE   390   11.643   15.887   34.117   1.00   0.45   1SG   3183       ATOM   3183   CG2   ILE   390   10.846   17.142   33.724   1.00   0.45   1SG   3184       ATOM   3184   CG1   ILE   390   13.160   16.045   33.937   1.00   0.45   1SG   3185       ATOM   3185   CD1   ILE   390   13.600   16.015   32.485   1.00   0.45   1SG   3186       ATOM   3186   C   ILE   390   9.995   16.000   35.945   1.00   0.45   1SG   3187       ATOM   3187   O   ILE   390   9.001   15.470   35.449   1.00   0.45   1SG   3188       ATOM   3188   N   CYS   391   9.916   17.014   36.833   1.00   0.54   1SG   3189       ATOM   3189   CA   CYS   391   8.647   17.497   37.294   1.00   0.54   1SG   3190       ATOM   3190   CB   CYS   391   8.144   16.778   38.555   1.00   0.54   1SG   3191       ATOM   3191   SG   CYS   391   9.209   17.100   39.992   1.00   0.54   1SG   3192       ATOM   3192   C   CYS   391   8.809   18.937   37.658   1.00   0.54   1SG   3193       ATOM   3193   O   CYS   391   9.902   19.495   37.580   1.00   0.54   1SG   3194       ATOM   3194   N   VAL   392   7.697   19.582   38.058   1.00   0.59   1SG   3195       ATOM   3195   CA   VAL   392   7.737   20.963   38.436   1.00   0.59   1SG   3196       ATOM   3196   CB   VAL   392   6.907   21.848   37.556   1.00   0.59   1SG   3197       ATOM   3197   CG1   VAL   392   7.473   21.784   36.127   1.00   0.59   1SG   3198       ATOM   3198   CG2   VAL   392   5.437   21.410   37.665   1.00   0.59   1SG   3199       ATOM   3199   C   VAL   392   7.166   21.052   39.810   1.00   0.59   1SG   3200       ATOM   3200   O   VAL   392   6.753   20.048   40.387   1.00   0.59   1SG   3201       ATOM   3201   N   TYR   393   7.149   22.272   40.378   1.00   0.60   1SG   3202       ATOM   3202   CA   TYR   393   6.630   22.456   41.699   1.00   0.60   1SG   3203       ATOM   3203   CB   TYR   393   6.836   23.876   42.260   1.00   0.60   1SG   3204       ATOM   3204   CG   TYR   393   6.126   24.866   41.404   1.00   0.60   1SG   3205       ATOM   3205   CD1   TYR   393   6.714   25.338   40.254   1.00   0.60   1SG   3206       ATOM   3206   CD2   TYR   393   4.881   25.331   41.759   1.00   0.60   1SG   3207       ATOM   3207   CE1   TYR   393   6.067   26.256   39.462   1.00   0.60   1SG   3208       ATOM   3208   CE2   TYR   393   4.230   26.250   40.970   1.00   0.60   1SG   3209       ATOM   3209   CZ   TYR   393   4.823   26.713   39.819   1.00   0.60   1SG   3210       ATOM   3210   OH   TYR   393   4.159   27.656   39.007   1.00   0.60   1SG   3211       ATOM   3211   C   TYR   393   5.171   22.145   41.679   1.00   0.60   1SG   3212       ATOM   3212   O   TYR   393   4.610   21.744   42.697   1.00   0.60   1SG   3213       ATOM   3213   N   GLY   394   4.505   22.293   40.516   1.00   0.60   1SG   3214       ATOM   3214   CA   GLY   394   3.110   21.964   40.515   1.00   0.60   1SG   3215       ATOM   3215   C   GLY   394   2.333   22.935   39.676   1.00   0.60   1SG   3216       ATOM   3216   O   GLY   394   1.318   22.554   39.097   1.00   0.60   1SG   3217       ATOM   3217   N   ALA   395   2.757   24.212   39.583   1.00   0.71   1SG   3218       ATOM   3218   CA   ALA   395   1.972   25.126   38.793   1.00   0.71   1SG   3219       ATOM   3219   CB   ALA   395   1.688   26.467   39.491   1.00   0.71   1SG   3220       ATOM   3220   C   ALA   395   2.695   25.423   37.512   1.00   0.71   1SG   3221       ATOM   3221   O   ALA   395   3.802   24.936   37.287   1.00   0.71   1SG   3222       ATOM   3222   N   GLY   396   2.065   26.231   36.626   1.00   0.84   1SG   3223       ATOM   3223   CA   GLY   396   2.675   26.569   35.365   1.00   0.84   1SG   3224       ATOM   3224   C   GLY   396   1.674   27.323   34.534   1.00   0.84   1SG   3225       ATOM   3225   O   GLY   396   0.509   27.423   34.914   1.00   0.84   1SG   3226       ATOM   3226   N   ASP   397   2.101   27.878   33.368   1.00   0.84   1SG   3227       ATOM   3227   CA   ASP   397   1.161   28.629   32.573   1.00   0.84   1SG   3228       ATOM   3228   CB   ASP   397   0.726   29.955   33.231   1.00   0.84   1SG   3229       ATOM   3229   CG   ASP   397   1.937   30.863   33.400   1.00   0.84   1SG   3230       ATOM   3230   OD1   ASP   397   3.074   30.403   33.115   1.00   0.84   1SG   3231       ATOM   3231   OD2   ASP   397   1.738   32.032   33.826   1.00   0.84   1SG   3232       ATOM   3232   C   ASP   397   1.724   28.952   31.217   1.00   0.84   1SG   3233       ATOM   3233   O   ASP   397   2.707   28.369   30.759   1.00   0.84   1SG   3234       ATOM   3234   N   LEU   398   1.054   29.914   30.540   1.00   0.66   1SG   3235       ATOM   3235   CA   LEU   398   1.311   30.421   29.215   1.00   0.66   1SG   3236       ATOM   3236   CB   LEU   398   0.251   31.444   28.761   1.00   0.66   1SG   3237       ATOM   3237   CG   LEU   398   0.261   32.769   29.555   1.00   0.66   1SG   3238       ATOM   3238   CD2   LEU   398   0.167   32.538   31.071   1.00   0.66   1SG   3239       ATOM   3239   CD1   LEU   398   −0.824   33.729   29.043   1.00   0.66   1SG   3240       ATOM   3240   C   LEU   398   2.624   31.101   29.156   1.00   0.66   1SG   3241       ATOM   3241   O   LEU   398   3.320   31.020   28.145   1.00   0.66   1SG   3242       ATOM   3242   N   ASN   399   2.990   31.770   30.256   1.00   0.42   1SG   3243       ATOM   3243   CA   ASN   399   4.197   32.537   30.295   1.00   0.42   1SG   3244       ATOM   3244   CB   ASN   399   4.503   33.117   31.686   1.00   0.42   1SG   3245       ATOM   3245   CG   ASN   399   3.500   34.225   31.973   1.00   0.42   1SG   3246       ATOM   3246   OD1   ASN   399   3.472   34.784   33.068   1.00   0.42   1SG   3247       ATOM   3247   ND2   ASN   399   2.651   34.552   30.962   1.00   0.42   1SG   3248       ATOM   3248   C   ASN   399   5.301   31.612   29.940   1.00   0.42   1SG   3249       ATOM   3249   O   ASN   399   6.294   32.026   29.345   1.00   0.42   1SG   3250       ATOM   3250   N   TRP   400   5.144   30.328   30.303   1.00   0.48   1SG   3251       ATOM   3251   CA   TRP   400   6.140   29.358   29.982   1.00   0.48   1SG   3252       ATOM   3252   CB   TRP   400   5.794   27.971   30.551   1.00   0.48   1SG   3253       ATOM   3253   CG   TRP   400   5.842   27.917   32.060   1.00   0.48   1SG   3254       ATOM   3254   CD2   TRP   400   6.494   26.886   32.817   1.00   0.48   1SG   3255       ATOM   3255   CD1   TRP   400   5.256   28.749   32.968   1.00   0.48   1SG   3256       ATOM   3256   NE1   TRP   400   5.518   28.314   34.245   1.00   0.48   1SG   3257       ATOM   3257   CE2   TRP   400   6.274   27.163   34.166   1.00   0.48   1SG   3258       ATOM   3258   CE3   TRP   400   7.212   25.796   32.421   1.00   0.48   1SG   3259       ATOM   3259   CZ2   TRP   400   6.774   26.350   35.143   1.00   0.48   1SG   3260       ATOM   3260   CZ3   TRP   400   7.713   24.976   33.407   1.00   0.48   1SG   3261       ATOM   3261   CH2   TRP   400   7.499   25.250   34.742   1.00   0.48   1SG   3262       ATOM   3262   C   TRP   400   6.186   29.266   28.495   1.00   0.48   1SG   3263       ATOM   3263   O   TRP   400   5.401   28.552   27.871   1.00   0.48   1SG   3264       ATOM   3264   N   MET   401   7.125   30.019   27.889   1.00   0.87   1SG   3265       ATOM   3265   CA   MET   401   7.275   30.038   26.470   1.00   0.87   1SG   3266       ATOM   3266   CB   MET   401   7.144   31.450   25.873   1.00   0.87   1SG   3267       ATOM   3267   CG   MET   401   7.296   31.506   24.352   1.00   0.87   1SG   3268       ATOM   3268   SD   MET   401   7.137   33.175   23.648   1.00   0.87   1SG   3269       ATOM   3269   CE   MET   401   5.352   33.308   23.958   1.00   0.87   1SG   3270       ATOM   3270   C   MET   401   8.664   29.584   26.198   1.00   0.87   1SG   3271       ATOM   3271   O   MET   401   9.611   30.061   26.820   1.00   0.87   1SG   3272       ATOM   3272   N   LEU   402   8.826   28.622   25.277   1.00   1.22   1SG   3273       ATOM   3273   CA   LEU   402   10.161   28.209   24.982   1.00   1.22   1SG   3274       ATOM   3274   CB   LEU   402   10.352   26.681   25.040   1.00   1.22   1SG   3275       ATOM   3275   CG   LEU   402   11.808   26.199   24.855   1.00   1.22   1SG   3276       ATOM   3276   CD2   LEU   402   12.722   26.797   25.937   1.00   1.22   1SG   3277       ATOM   3277   CD1   LEU   402   12.337   26.438   23.432   1.00   1.22   1SG   3278       ATOM   3278   C   LEU   402   10.421   28.667   23.589   1.00   1.22   1SG   3279       ATOM   3279   O   LEU   402   10.182   27.937   22.628   1.00   1.22   1SG   3280       ATOM   3280   N   GLN   403   10.903   29.914   23.444   1.00   1.25   1SG   3281       ATOM   3281   CA   GLN   403   11.186   30.404   22.132   1.00   1.25   1SG   3282       ATOM   3282   CB   GLN   403   10.430   31.699   21.781   1.00   1.25   1SG   3283       ATOM   3283   CG   GLN   403   10.646   32.188   20.345   1.00   1.25   1SG   3284       ATOM   3284   CD   GLN   403   11.984   32.908   20.256   1.00   1.25   1SG   3285       ATOM   3285   OE1   GLN   403   12.557   33.319   21.264   1.00   1.25   1SG   3286       ATOM   3286   NE2   GLN   403   12.499   33.074   19.008   1.00   1.25   1SG   3287       ATOM   3287   C   GLN   403   12.644   30.700   22.095   1.00   1.25   1SG   3288       ATOM   3288   O   GLN   403   13.153   31.474   22.905   1.00   1.25   1SG   3289       ATOM   3289   N   ASN   404   13.365   30.058   21.160   1.00   1.18   1SG   3290       ATOM   3290   CA   ASN   404   14.766   30.319   21.048   1.00   1.18   1SG   3291       ATOM   3291   CB   ASN   404   15.651   29.118   21.428   1.00   1.18   1SG   3292       ATOM   3292   CG   ASN   404   15.347   27.979   20.465   1.00   1.18   1SG   3293       ATOM   3293   OD1   ASN   404   14.187   27.658   20.212   1.00   1.18   1SG   3294       ATOM   3294   ND2   ASN   404   16.417   27.355   19.905   1.00   1.18   1SG   3295       ATOM   3295   C   ASN   404   15.028   30.635   19.616   1.00   1.18   1SG   3296       ATOM   3296   O   ASN   404   14.553   29.942   18.718   1.00   1.18   1SG   3297       ATOM   3297   N   HIS   405   15.777   31.723   19.363   1.00   1.25   1SG   3298       ATOM   3298   CA   HIS   405   16.081   32.050   18.006   1.00   1.25   1SG   3299       ATOM   3299   ND1   HIS   405   17.333   35.227   18.178   1.00   1.25   1SG   3300       ATOM   3300   CG   HIS   405   16.159   34.558   18.442   1.00   1.25   1SG   3301       ATOM   3301   CB   HIS   405   15.606   33.455   17.589   1.00   1.25   1SG   3302       ATOM   3302   NE2   HIS   405   16.507   36.109   20.044   1.00   1.25   1SG   3303       ATOM   3303   CD2   HIS   405   15.668   35.109   19.585   1.00   1.25   1SG   3304       ATOM   3304   CE1   HIS   405   17.493   36.143   19.167   1.00   1.25   1SG   3305       ATOM   3305   C   HIS   405   17.563   31.999   17.865   1.00   1.25   1SG   3306       ATOM   3306   O   HIS   405   18.289   32.762   18.501   1.00   1.25   1SG   3307       ATOM   3307   N   HIS   406   18.059   31.061   17.039   1.00   1.34   1SG   3308       ATOM   3308   CA   HIS   406   19.469   30.979   16.833   1.00   1.34   1SG   3309       ATOM   3309   ND1   HIS   406   20.138   27.798   15.998   1.00   1.34   1SG   3310       ATOM   3310   CG   HIS   406   19.640   28.464   17.096   1.00   1.34   1SG   3311       ATOM   3311   CB   HIS   406   20.136   29.801   17.563   1.00   1.34   1SG   3312       ATOM   3312   NE2   HIS   406   18.540   26.508   16.852   1.00   1.34   1SG   3313       ATOM   3313   CD2   HIS   406   18.665   27.662   17.605   1.00   1.34   1SG   3314       ATOM   3314   CE1   HIS   406   19.445   26.635   15.898   1.00   1.34   1SG   3315       ATOM   3315   C   HIS   406   19.681   30.773   15.376   1.00   1.34   1SG   3316       ATOM   3316   O   HIS   406   19.016   29.947   14.750   1.00   1.34   1SG   3317       ATOM   3317   N   LEU   407   20.607   31.545   14.784   1.00   1.28   1SG   3318       ATOM   3318   CA   LEU   407   20.876   31.378   13.388   1.00   1.28   1SG   3319       ATOM   3319   CB   LEU   407   20.642   32.649   12.554   1.00   1.28   1SG   3320       ATOM   3320   CG   LEU   407   20.930   32.459   11.052   1.00   1.28   1SG   3321       ATOM   3321   CD2   LEU   407   20.939   33.806   10.314   1.00   1.28   1SG   3322       ATOM   3322   CD1   LEU   407   19.969   31.440   10.426   1.00   1.28   1SG   3323       ATOM   3323   C   LEU   407   22.316   31.025   13.267   1.00   1.28   1SG   3324       ATOM   3324   O   LEU   407   23.176   31.685   13.848   1.00   1.28   1SG   3325       ATOM   3325   N   LEU   408   22.619   29.948   12.523   1.00   0.98   1SG   3326       ATOM   3326   CA   LEU   408   23.988   29.580   12.355   1.00   0.98   1SG   3327       ATOM   3327   CB   LEU   408   24.238   28.067   12.481   1.00   0.98   1SG   3328       ATOM   3328   CG   LEU   408   23.926   27.507   13.882   1.00   0.98   1SG   3329       ATOM   3329   CD2   LEU   408   24.436   26.067   14.035   1.00   0.98   1SG   3330       ATOM   3330   CD1   LEU   408   22.433   27.650   14.219   1.00   0.98   1SG   3331       ATOM   3331   C   LEU   408   24.374   29.979   10.973   1.00   0.98   1SG   3332       ATOM   3332   O   LEU   408   24.006   29.323   10.000   1.00   0.98   1SG   3333       ATOM   3333   N   ALA   409   25.118   31.092   10.852   1.00   0.75   1SG   3334       ATOM   3334   CA   ALA   409   25.528   31.520   9.551   1.00   0.75   1SG   3335       ATOM   3335   CB   ALA   409   25.446   33.044   9.357   1.00   0.75   1SG   3336       ATOM   3336   C   ALA   409   26.957   31.131   9.400   1.00   0.75   1SG   3337       ATOM   3337   O   ALA   409   27.838   31.985   9.305   1.00   0.75   1SG   3338       ATOM   3338   N   ASN   410   27.227   29.814   9.375   1.00   0.94   1SG   3339       ATOM   3339   CA   ASN   410   28.580   29.382   9.219   1.00   0.94   1SG   3340       ATOM   3340   CB   ASN   410   28.978   28.245   10.179   1.00   0.94   1SG   3341       ATOM   3341   CG   ASN   410   30.478   28.013   10.055   1.00   0.94   1SG   3342       ATOM   3342   OD1   ASN   410   31.017   27.886   8.956   1.00   0.94   1SG   3343       ATOM   3343   ND2   ASN   410   31.179   27.960   11.219   1.00   0.94   1SG   3344       ATOM   3344   C   ASN   410   28.712   28.860   7.831   1.00   0.94   1SG   3345       ATOM   3345   O   ASN   410   28.247   27.765   7.521   1.00   0.94   1SG   3346       ATOM   3346   N   LYS   411   29.343   29.652   6.946   1.00   1.25   1SG   3347       ATOM   3347   CA   LYS   411   29.526   29.201   5.602   1.00   1.25   1SG   3348       ATOM   3348   CB   LYS   411   29.075   30.218   4.539   1.00   1.25   1SG   3349       ATOM   3349   CG   LYS   411   29.273   29.730   3.103   1.00   1.25   1SG   3350       ATOM   3350   CD   LYS   411   28.365   28.557   2.728   1.00   1.25   1SG   3351       ATOM   3351   CE   LYS   411   26.892   28.942   2.570   1.00   1.25   1SG   3352       ATOM   3352   NZ   LYS   411   26.707   29.735   1.334   1.00   1.25   1SG   3353       ATOM   3353   C   LYS   411   30.990   28.993   5.424   1.00   1.25   1SG   3354       ATOM   3354   O   LYS   411   31.779   29.929   5.541   1.00   1.25   1SG   3355       ATOM   3355   N   PHE   412   31.397   27.741   5.153   1.00   1.19   1SG   3356       ATOM   3356   CA   PHE   412   32.792   27.490   4.966   1.00   1.19   1SG   3357       ATOM   3357   CB   PHE   412   33.366   26.442   5.936   1.00   1.19   1SG   3358       ATOM   3358   CG   PHE   412   32.663   25.154   5.680   1.00   1.19   1SG   3359       ATOM   3359   CD1   PHE   412   31.442   24.897   6.261   1.00   1.19   1SG   3360       ATOM   3360   CD2   PHE   412   33.224   24.201   4.861   1.00   1.19   1SG   3361       ATOM   3361   CE1   PHE   412   30.790   23.709   6.027   1.00   1.19   1SG   3362       ATOM   3362   CE2   PHE   412   32.576   23.011   4.624   1.00   1.19   1SG   3363       ATOM   3363   CZ   PHE   412   31.357   22.764   5.207   1.00   1.19   1SG   3364       ATOM   3364   C   PHE   412   32.968   26.965   3.583   1.00   1.19   1SG   3365       ATOM   3365   O   PHE   412   32.225   26.092   3.136   1.00   1.19   1SG   3366       ATOM   3366   N   ASP   413   33.955   27.516   2.855   1.00   1.00   1SG   3367       ATOM   3367   CA   ASP   413   34.215   27.045   1.531   1.00   1.00   1SG   3368       ATOM   3368   CB   ASP   413   33.860   28.057   0.426   1.00   1.00   1SG   3369       ATOM   3369   CG   ASP   413   34.715   29.305   0.606   1.00   1.00   1SG   3370       ATOM   3370   OD1   ASP   413   35.210   29.532   1.742   1.00   1.00   1SG   3371       ATOM   3371   OD2   ASP   413   34.880   30.053   −0.394   1.00   1.00   1SG   3372       ATOM   3372   C   ASP   413   35.680   26.782   1.450   1.00   1.00   1SG   3373       ATOM   3373   O   ASP   413   36.478   27.374   2.175   1.00   1.00   1SG   3374       ATOM   3374   N   PRO   414   36.046   25.872   0.598   1.00   0.95   1SG   3375       ATOM   3375   CA   PRO   414   37.447   25.602   0.457   1.00   0.95   1SG   3376       ATOM   3376   CD   PRO   414   35.245   24.668   0.436   1.00   0.95   1SG   3377       ATOM   3377   CB   PRO   414   37.551   24.216   −0.173   1.00   0.95   1SG   3378       ATOM   3378   CG   PRO   414   36.254   23.519   0.273   1.00   0.95   1SG   3379       ATOM   3379   C   PRO   414   38.058   26.684   −0.364   1.00   0.95   1SG   3380       ATOM   3380   O   PRO   414   37.367   27.249   −1.211   1.00   0.95   1SG   3381       ATOM   3381   N   LYS   415   39.341   27.005   −0.123   1.00   0.74   1SG   3382       ATOM   3382   CA   LYS   415   39.965   28.025   −0.908   1.00   0.74   1SG   3383       ATOM   3383   CB   LYS   415   40.572   29.163   −0.069   1.00   0.74   1SG   3384       ATOM   3384   CG   LYS   415   39.526   29.992   0.680   1.00   0.74   1SG   3385       ATOM   3385   CD   LYS   415   40.123   30.909   1.749   1.00   0.74   1SG   3386       ATOM   3386   CE   LYS   415   40.855   32.124   1.174   1.00   0.74   1SG   3387       ATOM   3387   NZ   LYS   415   39.878   33.091   0.627   1.00   0.74   1SG   3388       ATOM   3388   C   LYS   415   41.085   27.375   −1.645   1.00   0.74   1SG   3389       ATOM   3389   O   LYS   415   42.076   26.958   −1.047   1.00   0.74   1SG   3390       ATOM   3390   N   VAL   416   40.945   27.255   −2.977   1.00   0.63   1SG   3391       ATOM   3391   CA   VAL   416   41.996   26.657   −3.739   1.00   0.63   1SG   3392       ATOM   3392   CB   VAL   416   41.559   25.457   −4.527   1.00   0.63   1SG   3393       ATOM   3393   CG1   VAL   416   42.753   24.955   −5.356   1.00   0.63   1SG   3394       ATOM   3394   CG2   VAL   416   40.992   24.411   −3.552   1.00   0.63   1SG   3395       ATOM   3395   C   VAL   416   42.459   27.680   −4.717   1.00   0.63   1SG   3396       ATOM   3396   O   VAL   416   41.658   28.268   −5.443   1.00   0.63   1SG   3397       ATOM   3397   N   ASP   417   43.779   27.935   −4.745   1.00   0.87   1SG   3398       ATOM   3398   CA   ASP   417   44.292   28.887   −5.681   1.00   0.87   1SG   3399       ATOM   3399   CB   ASP   417   44.975   30.101   −5.025   1.00   0.87   1SG   3400       ATOM   3400   CG   ASP   417   46.170   29.617   −4.215   1.00   0.87   1SG   3401       ATOM   3401   OD1   ASP   417   46.089   28.499   −3.641   1.00   0.87   1SG   3402       ATOM   3402   OD2   ASP   417   47.185   30.363   −4.163   1.00   0.87   1SG   3403       ATOM   3403   C   ASP   417   45.313   28.182   −6.506   1.00   0.87   1SG   3404       ATOM   3404   O   ASP   417   46.200   27.512   −5.979   1.00   0.87   1SG   3405       ATOM   3405   N   ASP   418   45.196   28.296   −7.841   1.00   1.07   1SG   3406       ATOM   3406   CA   ASP   418   46.158   27.658   −8.684   1.00   1.07   1SG   3407       ATOM   3407   CB   ASP   418   45.559   26.587   −9.613   1.00   1.07   1SG   3408       ATOM   3408   CG   ASP   418   44.563   27.255   −10.551   1.00   1.07   1SG   3409       ATOM   3409   OD1   ASP   418   43.874   28.211   −10.104   1.00   1.07   1SG   3410       ATOM   3410   OD2   ASP   418   44.474   26.813   −11.727   1.00   1 07   1SG   3411       ATOM   3411   C   ASP   418   46.757   28.717   −9.545   1.00   1.07   1SG   3412       ATOM   3412   O   ASP   418   46.048   29.528   −10.138   1.00   1.07   1SG   3413       ATOM   3413   N   ASN   419   48.099   28.750   −9.615   1.00   0.99   1SG   3414       ATOM   3414   CA   ASN   419   48.738   29.722   −10.445   1.00   0.99   1SG   3415       ATOM   3415   CB   ASN   419   49.641   30.700   −9.674   1.00   0.99   1SG   3416       ATOM   3416   CG   ASN   419   50.762   29.901   −9.022   1.00   0.99   1SG   3417       ATOM   3417   OD1   ASN   419   50.525   28.861   −8.409   1.00   0.99   1SG   3418       ATOM   3418   ND2   ASN   419   52.021   30.396   −9.163   1.00   0.99   1SG   3419       ATOM   3419   C   ASN   419   49.600   28.973   −11.403   1.00   0.99   1SG   3420       ATOM   3420   O   ASN   419   50.332   28.063   −11.016   1.00   0.99   1SG   3421       ATOM   3421   N   ALA   420   49.513   29.324   −12.698   1.00   0.96   1SG   3422       ATOM   3422   CA   ALA   420   50.335   28.657   −13.660   1.00   0.96   1SG   3423       ATOM   3423   CB   ALA   420   49.553   28.159   −14.890   1.00   0.96   1SG   3424       ATOM   3424   C   ALA   420   51.331   29.650   −14.140   1.00   0.96   1SG   3425       ATOM   3425   O   ALA   420   51.052   30.438   −15.046   1.00   0.96   1SG   3426       ATOM   3426   N   LEU   421   52.528   29.654   −13.532   1.00   1.10   1SG   3427       ATOM   3427   CA   LEU   421   53.532   30.576   −13.962   1.00   1.10   1SG   3428       ATOM   3428   CB   LEU   421   54.083   31.461   −12.832   1.00   1.10   1SG   3429       ATOM   3429   CG   LEU   421   55.158   32.460   −13.300   1.00   1.10   1SG   3430       ATOM   3430   CD2   LEU   421   55.859   33.126   −12.104   1.00   1.10   1SG   3431       ATOM   3431   CD1   LEU   421   54.586   33.473   −14.297   1.00   1.10   1SG   3432       ATOM   3432   C   LEU   421   54.671   29.775   −14.490   1.00   1.10   1SG   3433       ATOM   3433   O   LEU   421   55.245   28.951   −13.779   1.00   1.10   1SG   3434       ATOM   3434   N   GLN   422   55.013   29.986   −15.772   1.00   1.00   1SG   3435       ATOM   3435   CA   GLN   422   56.117   29.272   −16.334   1.00   1.00   1SG   3436       ATOM   3436   CB   GLN   422   55.738   28.390   −17.536   1.00   1.00   1SG   3437       ATOM   3437   CG   GLN   422   56.922   27.628   −18.130   1.00   1.00   1SG   3438       ATOM   3438   CD   GLN   422   56.410   26.804   −19.303   1.00   1.00   1SG   3439       ATOM   3439   OE1   GLN   422   57.169   26.091   −19.957   1.00   1.00   1SG   3440       ATOM   3440   NE2   GLN   422   55.080   26.895   −19.575   1.00   1.00   1SG   3441       ATOM   3441   C   GLN   422   57.083   30.296   −16.821   1.00   1.00   1SG   3442       ATOM   3442   O   GLN   422   56.710   31.220   −17.541   1.00   1.00   1SG   3443       ATOM   3443   N   CYS   423   58.362   30.164   −16.419   1.00   0.94   1SG   3444       ATOM   3444   CA   CYS   423   59.335   31.108   −16.872   1.00   0.94   1SG   3445       ATOM   3445   CB   CYS   423   60.111   31.790   −15.729   1.00   0.94   1SG   3446       ATOM   3446   SG   CYS   423   61.335   32.986   −16.341   1.00   0.94   1SG   3447       ATOM   3447   C   CYS   423   60.324   30.355   −17.692   1.00   0.94   1SG   3448       ATOM   3448   O   CYS   423   60.885   29.356   −17.241   1.00   0.94   1SG   3449       ATOM   3449   N   LEU   424   60.548   30.808   −18.937   1.00   1.21   1SG   3450       ATOM   3450   CA   LEU   424   61.505   30.142   −19.766   1.00   1.21   1SG   3451       ATOM   3451   CB   LEU   424   60.921   29.619   −21.085   1.00   1.21   1SG   3452       ATOM   3452   CG   LEU   424   61.956   28.907   −21.978   1.00   1.21   1SG   3453       ATOM   3453   CD2   LEU   424   61.395   28.635   −23.383   1.00   1.21   1SG   3454       ATOM   3454   CD1   LEU   424   62.494   27.638   −21.297   1.00   1.21   1SG   3455       ATOM   3455   C   LEU   424   62.546   31.152   −20.111   1.00   1.21   1SG   3456       ATOM   3456   O   LEU   424   62.234   32.247   −20.578   1.00   1.21   1SG   3457       ATOM   3457   N   GLU   425   63.824   30.814   −19.868   1.00   1.33   1SG   3458       ATOM   3458   CA   GLU   425   64.869   31.733   −20.196   1.00   1.33   1SG   3459       ATOM   3459   CB   GLU   425   65.675   32.212   −18.972   1.00   1.33   1SG   3460       ATOM   3460   CG   GLU   425   66.378   31.087   −18.204   1.00   1.33   1SG   3461       ATOM   3461   CD   GLU   425   67.711   30.796   −18.879   1.00   1.33   1SG   3462       ATOM   3462   OE1   GLU   425   68.120   31.598   −19.761   1.00   1.33   1SG   3463       ATOM   3463   OE2   GLU   425   68.342   29.767   −18.517   1.00   1.33   1SG   3464       ATOM   3464   C   GLU   425   65.800   31.022   −21.115   1.00   1.33   1SG   3465       ATOM   3465   O   GLU   425   66.122   29.854   −20.911   1.00   1.33   1SG   3466       ATOM   3466   N   GLU   426   66.241   31.717   −22.181   1.00   1.23   1SG   3467       ATOM   3467   CA   GLU   426   67.163   31.107   −23.088   1.00   1.23   1SG   3468       ATOM   3468   CB   GLU   426   66.665   31.075   −24.542   1.00   1.23   1SG   3469       ATOM   3469   CG   GLU   426   67.651   30.415   −25.510   1.00   1.23   1SG   3470       ATOM   3470   CD   GLU   426   67.039   30.452   −26.904   1.00   1.23   1SG   3471       ATOM   3471   OE1   GLU   426   65.900   30.973   −27.038   1.00   1.23   1SG   3472       ATOM   3472   OE2   GLU   426   67.699   29.949   −27.852   1.00   1.23   1SG   3473       ATOM   3473   C   GLU   426   68.400   31.933   −23.061   1.00   1.23   1SG   3474       ATOM   3474   O   GLU   426   68.348   33.153   −23.187   1.00   1.23   1SG   3475       ATOM   3475   N   TYR   427   69.564   31.278   −22.871   1.00   1.13   1SG   3476       ATOM   3476   CA   TYR   427   70.785   32.013   −22.851   1.00   1.13   1SG   3477       ATOM   3477   CB   TYR   427   71.594   31.829   −21.555   1.00   1.13   1SG   3478       ATOM   3478   CG   TYR   427   72.836   32.646   −21.666   1.00   1.13   1SG   3479       ATOM   3479   CD1   TYR   427   73.951   32.149   −22.299   1.00   1.13   1SG   3480       ATOM   3480   CD2   TYR   427   72.883   33.915   −21.134   1.00   1.13   1SG   3481       ATOM   3481   CE1   TYR   427   75.097   32.905   −22.399   1.00   1.13   1SG   3482       ATOM   3482   CE2   TYR   427   74.023   34.674   −21.231   1.00   1.13   1SG   3483       ATOM   3483   CZ   TYR   427   75.132   34.170   −21.864   1.00   1.13   1SG   3484       ATOM   3484   OH   TYR   427   76.306   34.946   −21.965   1.00   1.13   1SG   3485       ATOM   3485   C   TYR   427   71.617   31.500   −23.979   1.00   1.13   1SG   3486       ATOM   3486   O   TYR   427   71.699   30.295   −24.199   1.00   1.13   1SG   3487       ATOM   3487   N   LEU   428   72.234   32.420   −24.740   1.00   1.11   1SG   3488       ATOM   3488   CA   LEU   428   73.060   31.993   −25.828   1.00   1.11   1SG   3489       ATOM   3489   CB   LEU   428   72.627   32.558   −27.191   1.00   1.11   1SG   3490       ATOM   3490   CG   LEU   428   71.236   32.075   −27.641   1.00   1.11   1SG   3491       ATOM   3491   CD2   LEU   428   70.963   32.447   −29.107   1.00   1.11   1SG   3492       ATOM   3492   CD1   LEU   428   70.137   32.570   −26.687   1.00   1.11   1SG   3493       ATOM   3493   C   LEU   428   74.434   32.503   −25.553   1.00   1.11   1SG   3494       ATOM   3494   O   LEU   428   74.606   33.594   −25.011   1.00   1.11   1SG   3495       ATOM   3495   N   ARG   429   75.456   31.705   −25.907   1.00   1.23   1SG   3496       ATOM   3496   CA   ARG   429   76.802   32.142   −25.689   1.00   1.23   1SG   3497       ATOM   3497   CB   ARG   429   77.692   31.081   −25.017   1.00   1.23   1SG   3498       ATOM   3498   CG   ARG   429   77.285   30.760   −23.579   1.00   1.23   1SG   3499       ATOM   3499   CD   ARG   429   77.814   31.762   −22.550   1.00   1.23   1SG   3500       ATOM   3500   NE   ARG   429   79.300   31.664   −22.547   1.00   1.23   1SG   3501       ATOM   3501   CZ   ARG   429   80.037   32.411   −23.420   1.00   1.23   1SG   3502       ATOM   3502   NH1   ARG   429   79.415   33.258   −24.291   1.00   1.23   1SG   3503       ATOM   3503   NH2   ARG   429   81.399   32.313   −23.420   1.00   1.23   1SG   3504       ATOM   3504   C   ARG   429   77.385   32.421   −27.030   1.00   1.23   1SG   3505       ATOM   3505   O   ARG   429   77.200   31.656   −27.973   1.00   1.23   1SG   3506       ATOM   3506   N   TYR   430   78.092   33.558   −27.153   1.00   1.38   1SG   3507       ATOM   3507   CA   TYR   430   78.699   33.884   −28.405   1.00   1.38   1SG   3508       ATOM   3508   CB   TYR   430   78.366   35.301   −28.898   1.00   1.38   1SG   3509       ATOM   3509   CG   TYR   430   79.049   35.510   −30.206   1.00   1.38   1SG   3510       ATOM   3510   CD1   TYR   430   80.360   35.928   −30.248   1.00   1.38   1SG   3511       ATOM   3511   CD2   TYR   430   78.383   35.289   −31.389   1.00   1.38   1SG   3512       ATOM   3512   CE1   TYR   430   80.996   36.122   −31.453   1.00   1.38   1SG   3513       ATOM   3513   CE2   TYR   430   79.013   35.479   −32.594   1.00   1.38   1SG   3514       ATOM   3514   CZ   TYR   430   80.320   35.896   −32.629   1.00   1.38   1SG   3515       ATOM   3515   OH   TYR   430   80.970   36.095   −33.867   1.00   1.38   1SG   3516       ATOM   3516   C   TYR   430   80.172   33.815   −28.197   1.00   1.38   1SG   3517       ATOM   3517   O   TYR   430   80.695   34.327   −27.210   1.00   1.38   1SG   3518       ATOM   3518   N   LYS   431   80.884   33.152   −29.126   1.00   1.22   1SG   3519       ATOM   3519   CA   LYS   431   82.305   33.059   −28.986   1.00   1.22   1SG   3520       ATOM   3520   CB   LYS   431   82.840   31.618   −29.059   1.00   1.22   1SG   3521       ATOM   3521   CG   LYS   431   84.360   31.524   −28.904   1.00   1.22   1SG   3522       ATOM   3522   CD   LYS   431   84.857   31.909   −27.509   1.00   1.22   1SG   3523       ATOM   3523   CE   LYS   431   86.376   31.814   −27.353   1.00   1.22   1SG   3524       ATOM   3524   NZ   LYS   431   86.806   30.402   −27.440   1.00   1.22   1SG   3525       ATOM   3525   C   LYS   431   82.904   33.811   −30.125   1.00   1.22   1SG   3526       ATOM   3526   O   LYS   431   82.400   33.770   −31.246   1.00   1.22   1SG   3527       ATOM   3527   N   ALA   432   83.997   34.545   −29.853   1.00   0.92   1SG   3528       ATOM   3528   CA   ALA   432   84.635   35.283   −30.897   1.00   0.92   1SG   3529       ATOM   3529   CB   ALA   432   85.383   36.534   −30.404   1.00   0.92   1SG   3530       ATOM   3530   C   ALA   432   85.642   34.374   −31.517   1.00   0.92   1SG   3531       ATOM   3531   O   ALA   432   85.877   33.269   −31.031   1.00   0.92   1SG   3532       ATOM   3532   N   ILE   433   86.250   34.818   −32.631   1.00   0.82   1SG   3533       ATOM   3533   CA   ILE   433   87.238   34.003   −33.267   1.00   0.82   1SG   3534       ATOM   3534   CB   ILE   433   87.057   33.889   −34.754   1.00   0.82   1SG   3535       ATOM   3535   CG2   ILE   433   87.269   35.283   −35.364   1.00   0.82   1SG   3536       ATOM   3536   CG1   ILE   433   87.988   32.807   −35.326   1.00   0.82   1SG   3537       ATOM   3537   CD1   ILE   433   87.639   31.394   −34.861   1.00   0.82   1SG   3538       ATOM   3538   C   ILE   433   88.557   34.649   −33.028   1.00   0.82   1SG   3539       ATOM   3539   O   ILE   433   88.683   35.874   −33.085   1.00   0.82   1SG   3540       ATOM   3540   N   TYR   434   89.583   33.834   −32.726   1.00   0.64   1SG   3541       ATOM   3541   CA   TYR   434   90.883   34.381   −32.493   1.00   0.64   1SG   3542       ATOM   3542   CB   TYR   434   91.465   34.022   −31.115   1.00   0.64   1SG   3543       ATOM   3543   CG   TYR   434   92.810   34.656   −31.013   1.00   0.64   1SG   3544       ATOM   3544   CD1   TYR   434   92.933   35.980   −30.655   1.00   0.64   1SG   3545       ATOM   3545   CD2   TYR   434   93.946   33.928   −31.274   1.00   0.64   1SG   3546       ATOM   3546   CE1   TYR   434   94.173   36.566   −30.560   1.00   0.64   1SG   3547       ATOM   3547   CE2   TYR   434   95.190   34.509   −31.181   1.00   0.64   1SG   3548       ATOM   3548   CZ   TYR   434   95.303   35.831   −30.824   1.00   0.64   1SG   3549       ATOM   3549   OH   TYR   434   96.577   36.431   −30.726   1.00   0.64   1SG   3550       ATOM   3550   C   TYR   434   91.788   33.797   −33.524   1.00   0.64   1SG   3551       ATOM   3551   O   TYR   434   91.516   32.726   −34.069   1.00   0.64   1SG   3552       ATOM   3552   N   GLY   435   92.886   34.505   −33.835   1.00   0.55   1SG   3553       ATOM   3553   CA   GLY   435   93.804   33.999   −34.809   1.00   0.55   1SG   3554       ATOM   3554   C   GLY   435   94.811   35.068   −35.061   1.00   0.55   1SG   3555       ATOM   3555   O   GLY   435   94.495   36.256   −35.036   1.00   0.55   1SG   3556       ATOM   3556   N   THR   436   96.067   34.659   −35.315   1.00   0.92   1SG   3557       ATOM   3557   CA   THR   436   97.095   35.617   −35.578   1.00   0.92   1SG   3558       ATOM   3558   CB   THR   436   98.311   35.448   −34.715   1.00   0.92   1SG   3559       ATOM   3559   OG1   THR   436   99.202   36.537   −34.902   1.00   0.92   1SG   3560       ATOM   3560   CG2   THR   436   99.000   34.125   −35.087   1.00   0.92   1SG   3561       ATOM   3561   C   THR   436   97.526   35.420   −36.991   1.00   0.92   1SG   3562       ATOM   3562   O   THR   436   97.240   34.390   −37.599   1.00   0.92   1SG   3563       ATOM   3563   N   GLU   437   98.211   36.427   −37.559   1.00   1.23   1SG   3564       ATOM   3564   CA   GLU   437   98.663   36.306   −38.909   1.00   1.23   1SG   3565       ATOM   3565   CB   GLU   437   99.176   37.631   −39.503   1.00   1.23   1SG   3566       ATOM   3566   CG   GLU   437   99.495   37.561   −40.998   1.00   1.23   1SG   3567       ATOM   3567   CD   GLU   437   98.177   37.494   −41.757   1.00   1.23   1SG   3568       ATOM   3568   OE1   GLU   437   97.108   37.506   −41.091   1.00   1.23   1SG   3569       ATOM   3569   OE2   GLU   437   98.222   37.431   −43.015   1.00   1.23   1SG   3570       ATOM   3570   C   GLU   437   99.791   35.329   −38.898   1.00   1.23   1SG   3571       ATOM   3571   O   GLU   437   100.175   34.823   −37.846   1.00   1.23   1SG   3572       ATOM   3572   N   LEU   438   100.341   35.024   −40.087   1.00   1.30   1SG   3573       ATOM   3573   CA   LEU   438   101.430   34.100   −40.152   1.00   1.30   1SG   3574       ATOM   3574   CB   LEU   438   101.968   33.920   −41.588   1.00   1.30   1SG   3575       ATOM   3575   CG   LEU   438   103.019   32.805   −41.801   1.00   1.30   1SG   3576       ATOM   3576   CD2   LEU   438   104.232   32.923   −40.854   1.00   1.30   1SG   3577       ATOM   3577   CD1   LEU   438   103.461   32.753   −43.273   1.00   1.30   1SG   3578       ATOM   3578   C   LEU   438   102.515   34.712   −39.281   1.00   1.30   1SG   3579       ATOM   3579   O   LEU   438   102.913   34.055   −38.283   1.00   1.30   1SG   3580       ATOM   3580   OXT   LEU   438   102.961   35.843   −39.605   1.00   1.30   1SG   3581       END                    
     [0586]               TABLE 7                       Core 2c human model                                                                                ATOM   1   N   LEU   1   −23.456   −7.859   11.219   1.00   0.43   1SG   2       ATOM   2   CA   LEU   1   −23.436   −6.655   12.080   1.00   0.43   1SG   3       ATOM   3   CB   LEU   1   −23.337   −7.041   13.568   1.00   0.43   1SG   4       ATOM   4   CG   LEU   1   −24.604   −7.722   14.126   1.00   0.43   1SG   5       ATOM   5   CD2   LEU   1   −24.895   −9.064   13.433   1.00   0.43   1SG   6       ATOM   6   CD1   LEU   1   −25.802   −6.759   14.100   1.00   0.43   1SG   7       ATOM   7   C   LEU   1   −22.274   −5.794   11.729   1.00   0.43   1SG   8       ATOM   8   O   LEU   1   −21.548   −6.069   10.774   1.00   0.43   1SG   9       ATOM   9   N   VAL   2   −22.077   −4.705   12.491   1.00   0.63   1SG   10       ATOM   10   CA   VAL   2   −20.990   −3.831   12.186   1.00   0.63   1SG   11       ATOM   11   CB   VAL   2   −21.290   −2.387   12.463   1.00   0.63   1SG   12       ATOM   12   CG1   VAL   2   −20.033   −1.561   12.145   1.00   0.63   1SG   13       ATOM   13   CG2   VAL   2   −22.534   −1.973   11.658   1.00   0.63   1SG   14       ATOM   14   C   VAL   2   −19.854   −4.208   13.072   1.00   0.63   1SG   15       ATOM   15   O   VAL   2   −19.891   −3.972   14.278   1.00   0.63   1SG   16       ATOM   16   N   GLU   3   −18.806   −4.821   12.494   1.00   0.96   1SG   17       ATOM   17   CA   GLU   3   −17.680   −5.135   13.314   1.00   0.96   1SG   18       ATOM   18   CB   GLU   3   −16.660   −6.070   12.641   1.00   0.96   1SG   19       ATOM   19   CG   GLU   3   −15.544   −6.526   13.580   1.00   0.96   1SG   20       ATOM   20   CD   GLU   3   −16.153   −7.486   14.592   1.00   0.96   1SG   21       ATOM   21   OE1   GLU   3   −16.963   −7.024   15.440   1.00   0.96   1SG   22       ATOM   22   0E2   GLU   3   −15.817   −8.698   14.526   1.00   0.96   1SG   23       ATOM   23   C   GLU   3   −17.019   −3.825   13.565   1.00   0.96   1SG   24       ATOM   24   O   GLU   3   −16.811   −3.047   12.636   1.00   0.96   1SG   25       ATOM   25   N   TYR   4   −16.692   −3.531   14.837   1.00   0.95   1SG   26       ATOM   26   CA   TYR   4   −16.098   −2.259   15.116   1.00   0.95   1SG   27       ATOM   27   CB   TYR   4   −15.798   −2.021   16.604   1.00   0.95   1SG   28       ATOM   28   CG   TYR   4   −17.133   −1.848   17.244   1.00   0.95   1SG   29       ATOM   29   CD1   TYR   4   −17.758   −0.622   17.220   1.00   0.95   1SG   30       ATOM   30   CD2   TYR   4   −17.765   −2.908   17.855   1.00   0.95   1SG   31       ATOM   31   CEl   TYR   4   −18.993   −0.454   17.801   1.00   0.95   1SG   32       ATOM   32   CE2   TYR   4   −19.000   −2.745   18.438   1.00   0.95   1SG   33       ATOM   33   CZ   TYR   4   −19.615   −1.517   18.412   1.00   0.95   1SG   34       ATOM   34   OH   TYR   4   −20.883   −1.347   19.009   1.00   0.95   1SG   35       ATOM   35   C   TYR   4   −14.845   −2.156   14.328   1.00   0.95   1SG   36       ATOM   36   O   TYR   4   −13.887   −2.897   14.543   1.00   0.95   1SG   37       ATOM   37   N   SER   5   −14.838   −1.211   13.373   1.00   0.66   1SG   38       ATOM   38   CA   SER   5   −13.708   −1.076   12.513   1.00   0.66   1SG   39       ATOM   39   CB   SER   5   −14.097   −1.057   11.033   1.00   0.66   1SG   40       ATOM   40   OG   SER   5   −14.626   −2.320   10.658   1.00   0.66   1SG   41       ATOM   41   C   SER   5   −13.028   0.216   12.810   1.00   0.66   1SG   42       ATOM   42   O   SER   5   −13.667   1.260   12.937   1.00   0.66   1SG   43       ATOM   43   N   LEU   6   −11.690   0.158   12.936   1.00   0.52   1SG   44       ATOM   44   CA   LEU   6   −10.916   1.340   13.169   1.00   0.52   1SG   45       ATOM   45   CB   LEU   6   −9.827   1.172   14.248   1.00   0.52   1SG   46       ATOM   46   CG   LEU   6   −10.347   0.790   15.643   1.00   0.52   1SG   47       ATOM   47   CD2   LEU   6   −11.485   1.718   16.096   1.00   0.52   1SG   48       ATOM   48   CD1   LEU   6   −9.196   0.713   16.662   1.00   0.52   1SG   49       ATOM   49   C   LEU   6   −10.162   1.569   11.906   1.00   0.52   1SG   50       ATOM   50   O   LEU   6   −9.463   0.673   11.438   1.00   0.52   1SG   51       ATOM   51   N   SER   7   −10.284   2.768   11.308   1.00   0.52   1SG   52       ATOM   52   CA   SER   7   −9.549   3.039   10.106   1.00   0.52   1SG   53       ATOM   53   CB   SER   7   −10.274   3.973   9.120   1.00   0.52   1SG   54       ATOM   54   OG   SER   7   −11.470   3.371   8.653   1.00   0.52   1SG   55       ATOM   55   C   SER   7   −8.292   3.742   10.493   1.00   0.52   1SG   56       ATOM   56   O   SER   7   −8.233   4.441   11.505   1.00   0.52   1SG   57       ATOM   57   N   THR   8   −7.232   3.553   9.686   1.00   0.46   1SG   58       ATOM   58   CA   THR   8   −6.001   4.245   9.926   1.00   0.46   1SG   59       ATOM   59   CB   THR   8   −4.792   3.391   9.697   1.00   0.46   1SG   60       ATOM   60   OGI   THR   8   −4.813   2.272   10.570   1.00   0.46   1SG   61       ATOM   61   CG2   THR   8   −3.522   4.231   9.927   1.00   0.46   1SG   62       ATOM   62   C   THR   8   −5.962   5.342   8.911   1.00   0.46   1SG   63       ATOM   63   O   THR   8   −6.141   5.093   7.719   1.00   0.46   1SG   64       ATOM   64   N   SER   9   5.749   6.597   9.354   1.00   0.52   1SG   65       ATOM   65   CA   SER   9   −5.744   7.665   8.398   1.00   0.52   1SG   66       ATOM   66   CB   SER   9   −6.598   8.854   8.851   1.00   0.52   1SG   67       ATOM   67   OG   SER   9   −7.903   8.414   9.200   1.00   0.52   1SG   68       ATOM   68   C   SER   9   −4.342   8.172   8.247   1.00   0.52   1SG   69       ATOM   69   O   SER   9   −3.861   8.939   9.079   1.00   0.52   1SG   70       ATOM   70   N   PRO   10   −3.658   7.746   7.221   1.00   0.58   1SG   71       ATOM   71   CA   PRO   10   −2.321   8.260   7.044   1.00   0.58   1SG   72       ATOM   72   CD   PRO   10   −3.714   6.319   6.940   1.00   0.58   1SG   73       ATOM   73   CB   PRO   10   −1.523   7.160   6.354   1.00   0.58   1SG   74       ATOM   74   CG   PRO   10   −2.257   5.872   6.755   1.00   0.58   1SG   75       ATOM   75   C   PRO   10   −2.235   9.583   6.342   1.00   0.58   1SG   76       ATOM   76   O   PRO   10   −3.027   9.854   5.439   1.00   0.58   1SG   77       ATOM   77   N   PHE   11   −1.244   10.411   6.730   1.00   0.50   1SG   78       ATOM   78   CA   PHE   11   −1.029   11.683   6.104   1.00   0.50   1SG   79       ATOM   79   CB   PHE   11   −0.892   12.862   7.091   1.00   0.50   1SG   80       ATOM   80   CG   PHE   11   −2.248   13.249   7.575   1.00   0.50   1SG   81       ATOM   81   CD1   PHE   11   −2.811   12.654   8.679   1.00   0.50   1SG   82       ATOM   82   CD2   PHE   11   −2.958   14.218   6.907   1.00   0.50   1SG   83       ATOM   83   CE1   PHE   11   −4.063   13.025   9.114   1.00   0.50   1SG   84       ATOM   84   CE2   PHE   11   −4.208   14.598   7.335   1.00   0.50   1SG   85       ATOM   85   CZ   PHE   11   −4.763   13.995   8.439   1.00   0.50   1SG   86       ATOM   86   C   PHE   11   0.254   11.590   5.336   1.00   0.50   1SG   87       ATOM   87   O   PHE   11   1.244   11.047   5.828   1.00   0.50   1SG   88       ATOM   88   N   VAL   12   0.251   12.108   4.089   1.00   0.74   1SG   89       ATOM   89   CA   VAL   12   1.420   12.076   3.254   1.00   0.74   1SG   90       ATOM   90   CB   VAL   12   1.293   11.170   2.076   1.00   0.74   1SG   91       ATOM   91   CG1   VAL   12   1.058   9.741   2.578   1.00   0.74   1SG   92       ATOM   92   CG2   VAL   12   0.177   11.711   1.184   1.00   0.74   1SG   93       ATOM   93   C   VAL   12   1.620   13.447   2.689   1.00   0.74   1SG   94       ATOM   94   O   VAL   12   0.708   14.274   2.712   1.00   0.74   1SG   95       ATOM   95   N   ARG   13   2.827   13.710   2.140   1.00   1.09   1SG   96       ATOM   96   CA   ARG   13   3.151   15.032   1.683   1.00   1.09   1SG   97       ATOM   97   CB   ARG   13   3.906   15.805   2.793   1.00   1.09   1SG   98       ATOM   98   CG   ARG   13   4.160   17.301   2.580   1.00   1.09   1SG   99       ATOM   99   CD   ARG   13   2.886   18.134   2.530   1.00   1.09   1SG   100       ATOM   100   NE   ARG   13   2.077   17.858   3.744   1.00   1.09   1SG   101       ATOM   101   CZ   ARG   13   2.173   18.680   4.827   1.00   1.09   1SG   102       ATOM   102   NH1   ARG   13   2.964   19.794   4.798   1.00   1.09   1SG   103       ATOM   103   NH2   ARG   13   1.451   18.382   5.943   1.00   1.09   1SG   104       ATOM   104   C   ARG   13   4.053   14.953   0.474   1.00   1.09   1SG   105       ATOM   105   O   ARG   13   3.715   14.360   −0.551   1.00   1.09   1SG   106       ATOM   106   N   ASN   14   5.221   15.625   0.588   1.00   1.11   1SG   107       ATOM   107   CA   ASN   14   6.254   15.806   −0.398   1.00   1.11   1SG   108       ATOM   108   CB   ASN   14   7.129   17.036   −0.115   1.00   1.11   1SG   109       ATOM   109   CG   ASN   14   6.273   18.277   −0.307   1.00   1.11   1SG   110       ATOM   110   OD1   ASN   14   6.728   19.405   −0.133   1.00   1.11   1SG   111       ATOM   111   ND2   ASN   14   4.981   18.060   −0.661   1.00   1.11   1SG   112       ATOM   112   C   ASN   14   7.227   14.678   −0.628   1.00   1.11   1SG   113       ATOM   113   O   ASN   14   7.532   14.398   −1.785   1.00   1.11   1SG   114       ATOM   114   N   ARG   15   7.785   13.989   0.398   1.00   0.97   1SG   115       ATOM   115   CA   ARG   15   8.839   13.149   −0.116   1.00   0.97   1SG   116       ATOM   116   CB   ARG   15   10.232   13.793   −0.248   1.00   0.97   1SG   117       ATOM   117   CG   ARG   15   10.840   14.441   0.982   1.00   0.97   1SG   118       ATOM   118   CD   ARG   15   12.021   15.339   0.603   1.00   0.97   1SG   119       ATOM   119   NE   ARG   15   11.463   16.533   −0.098   1.00   0.97   1SG   120       ATOM   120   CZ   ARG   15   12.232   17.238   −0.981   1.00   0.97   1SG   121       ATOM   121   NH1   ARG   15   13.522   16.854   −1.199   1.00   0.97   1SG   122       ATOM   122   NH2   ARG   15   11.709   18.306   −1.655   1.00   0.97   1SG   123       ATOM   123   C   ARG   15   8.912   11.713   0.308   1.00   0.97   1SG   124       ATOM   124   O   ARG   15   8.521   11.289   1.394   1.00   0.97   1SG   125       ATOM   125   N   TYR   16   9.551   10.990   −0.636   1.00   0.67   1SG   126       ATOM   126   CA   TYR   16   9.641   9.600   −0.990   1.00   0.67   1SG   127       ATOM   127   CB   TYR   16   10.723   9.386   −2.072   1.00   0.67   1SG   128       ATOM   128   CG   TYR   16   12.059   9.854   −1.607   1.00   0.67   1SG   129       ATOM   129   CD1   TYR   16   12.919   9.016   −0.933   1.00   0.67   1SG   130       ATOM   130   CD2   TYR   16   12.460   11.142   −1.865   1.00   0.67   1SG   131       ATOM   131   CE1   TYR   16   14.155   9.454   −0.515   1.00   0.67   1SG   132       ATOM   132   CE2   TYR   16   13.692   11.590   −1.449   1.00   0.67   1SG   133       ATOM   133   CZ   TYR   16   14.541   10.747   −0.774   1.00   0.67   1SG   134       ATOM   134   OH   TYR   16   15.805   11.212   −0.351   1.00   0.67   1SG   135       ATOM   135   C   TYR   16   9.943   8.608   0.078   1.00   0.67   1SG   136       ATOM   136   O   TYR   16   9.313   7.551   0.081   1.00   0.67   1SG   137       ATOM   137   N   THR   17   10.875   8.889   0.999   1.00   0.41   1SG   138       ATOM   138   CA   THR   17   11.330   7.852   1.882   1.00   0.41   1SG   139       ATOM   139   CB   THR   17   12.262   8.348   2.956   1.00   0.41   1SG   140       ATOM   140   OG1   THR   17   11.598   9.304   3.775   1.00   0.41   1SG   141       ATOM   141   CG2   THR   17   13.528   8.949   2.322   1.00   0.41   1SG   142       ATOM   142   C   THR   17   10.204   7.230   2.626   1.00   0.41   1SG   143       ATOM   143   O   THR   17   10.071   6.008   2.672   1.00   0.41   1SG   144       ATOM   144   N   HIS   18   9.322   8.053   3.192   1.00   0.48   1SG   145       ATOM   145   CA   HIS   18   8.418   7.457   4.108   1.00   0.48   1SG   146       ATOM   146   ND1   HIS   18   5.573   7.412   5.851   1.00   0.48   1SG   147       ATOM   147   CG   HIS   18   6.931   7.588   5.994   1.00   0.48   1SG   148       ATOM   148   CB   HIS   18   7.778   8.418   5.095   1.00   0.48   1SG   149       ATOM   149   NE2   HIS   18   6.187   6.188   7.592   1.00   0.48   1SG   150       ATOM   150   CD2   HIS   18   7.291   6.839   7.073   1.00   0.48   1SG   151       ATOM   151   CE1   HIS   18   5.179   6.568   6.830   1.00   0.48   1SG   152       ATOM   152   C   HIS   18   7.286   6.676   3.531   1.00   0.48   1SG   153       ATOM   153   O   HIS   18   7.020   5.592   4.030   1.00   0.48   1SG   154       ATOM   154   N   VAL   19   6.605   7.133   2.464   1.00   0.61   1SG   155       ATOM   155   CA   VAL   19   5.329   6.518   2.169   1.00   0.61   1SG   156       ATOM   156   CB   VAL   19   4.543   7.113   1.042   1.00   0.61   1SG   157       ATOM   157   CG1   VAL   19   4.360   8.613   1.298   1.00   0.61   1SG   158       ATOM   158   CG2   VAL   19   5.175   6.704   −0.295   1.00   0.61   1SG   159       ATOM   159   C   VAL   19   5.425   5.063   1.844   1.00   0.61   1SG   160       ATOM   160   O   VAL   19   4.441   4.340   1.985   1.00   0.61   1SG   161       ATOM   161   N   LYS   20   6.559   4.602   1.300   1.00   0.71   1SG   162       ATOM   162   CA   LYS   20   6.676   3.204   0.987   1.00   0.71   1SG   163       ATOM   163   CB   LYS   20   7.954   2.897   0.193   1.00   0.71   1SG   164       ATOM   164   CG   LYS   20   9.237   3.328   0.905   1.00   0.71   1SG   165       ATOM   165   CD   LYS   20   10.502   2.855   0.188   1.00   0.71   1SG   166       ATOM   166   CE   LYS   20   11.801   3.392   0.791   1.00   0.71   1SG   167       ATOM   167   NZ   LYS   20   12.958   2.855   0.040   1.00   0.71   1SG   168       ATOM   168   C   LYS   20   6.715   2.407   2.256   1.00   0.71   1SG   169       ATOM   169   O   LYS   20   6.140   1.323   2.356   1.00   0.71   1SG   170       ATOM   170   N   ASP   21   7.378   2.981   3.269   1.00   1.15   1SG   171       ATOM   171   CA   ASP   21   7.688   2.425   4.555   1.00   1.15   1SG   172       ATOM   172   CB   ASP   21   7.797   3.512   5.625   1.00   1.15   1SG   173       ATOM   173   CG   ASP   21   9.091   4.275   5.366   1.00   1.15   1SG   174       ATOM   174   OD1   ASP   21   9.857   3.841   4.467   1.00   1.15   1SG   175       ATOM   175   OD2   ASP   21   9.349   5.288   6.065   1.00   1.15   1SG   176       ATOM   176   C   ASP   21   6.854   1.239   5.021   1.00   1.15   1SG   177       ATOM   177   O   ASP   21   7.272   0.119   4.745   1.00   1.15   1SG   178       ATOM   178   N   GLU   22   5.679   1.320   5.712   1.00   1.55   1SG   179       ATOM   179   CA   GLU   22   4.770   2.373   6.061   1.00   1.55   1SG   180       ATOM   180   CB   GLU   22   5.287   3.385   7.100   1.00   1.55   1SG   181       ATOM   181   CG   GLU   22   5.940   2.760   8.333   1.00   1.55   1SG   182       ATOM   182   CD   GLU   22   4.882   2.178   9.250   1.00   1.55   1SG   183       ATOM   183   OE1   GLU   22   3.671   2.269   8.915   1.00   1.55   1SG   184       ATOM   184   OE2   GLU   22   5.286   1.632   10.310   1.00   1.55   1SG   185       ATOM   185   C   GLU   22   4.416   3.124   4.848   1.00   1.55   1SG   186       ATOM   186   O   GLU   22   5.198   3.900   4.331   1.00   1.55   1SG   187       ATOM   187   N   VAL   23   3.192   2.950   4.347   1.00   1.21   1SG   188       ATOM   188   CA   VAL   23   2.130   2.211   4.953   1.00   1.21   1SG   189       ATOM   189   CB   VAL   23   0.853   2.303   4.175   1.00   1.21   1SG   190       ATOM   190   CG1   VAL   23   0.388   3.771   4.172   1.00   1.21   1SG   191       ATOM   191   CG2   VAL   23   1.098   1.724   2.772   1.00   1.21   1SG   192       ATOM   192   C   VAL   23   2.483   0.774   5.084   1.00   1.21   1SG   193       ATOM   193   O   VAL   23   1.828   0.041   5.822   1.00   1.21   1SG   194       ATOM   194   N   ARG   24   3.523   0.327   4.367   1.00   0.64   1SG   195       ATOM   195   CA   ARG   24   3.833   −1.070   4.326   1.00   0.64   1SG   196       ATOM   196   CB   ARG   24   5.120   −1.356   3.542   1.00   0.64   1SG   197       ATOM   197   CG   ARG   24   5.428   −2.847   3.412   1.00   0.64   1SG   198       ATOM   198   CD   ARG   24   6.563   −3.150   2.434   1.00   0.64   1SG   199       ATOM   199   NE   ARG   24   6.863   −4.605   2.533   1.00   0.64   1SG   200       ATOM   200   CZ   ARG   24   7.794   −5.030   3.436   1.00   0.64   1SG   201       ATOM   201   NH1   ARG   24   8.432   −4.123   4.232   1.00   0.64   1SG   202       ATOM   202   NH2   ARG   24   8.084   −6.359   3.538   1.00   0.64   1SG   203       ATOM   203   C   ARG   24   3.972   −1.658   5.705   1.00   0.64   1SG   204       ATOM   204   O   ARG   24   3.476   −2.755   5.950   1.00   0.64   1SG   205       ATOM   205   N   TYR   25   4.629   −0.965   6.653   1.00   0.45   1SG   206       ATOM   206   CA   TYR   25   4.824   −1.546   7.949   1.00   0.45   1SG   207       ATOM   207   CB   TYR   25   5.685   −0.675   8.869   1.00   0.45   1SG   208       ATOM   208   CG   TYR   25   6.187   −1.619   9.897   1.00   0.45   1SG   209       ATOM   209   CD1   TYR   25   5.378   −2.053   10.916   1.00   0.45   1SG   210       ATOM   210   CD2   TYR   25   7.482   −2.076   9.826   1.00   0.45   1SG   211       ATOM   211   CE1   TYR   25   5.868   −2.931   11.850   1.00   0.45   1SG   212       ATOM   212   CE2   TYR   25   7.977   −2.954   10.759   1.00   0.45   1SG   213       ATOM   213   CZ   TYR   25   7.162   −3.382   11.775   1.00   0.45   1SG   214       ATOM   214   OH   TYR   25   7.650   −4.284   12.742   1.00   0.45   1SG   215       ATOM   215   C   TYR   25   3.485   −1.721   8.596   1.00   0.45   1SG   216       ATOM   216   O   TYR   25   3.226   −2.742   9.228   1.00   0.45   1SG   217       ATOM   217   N   GLU   26   2.592   −0.722   8.450   1.00   0.36   1SG   218       ATOM   218   CA   GLU   26   1.279   −0.795   9.031   1.00   0.36   1SG   219       ATOM   219   CB   GLU   26   0.412   0.439   8.732   1.00   0.36   1SG   220       ATOM   220   CG   GLU   26   −0.989   0.350   9.345   1.00   0.36   1SG   221       ATOM   221   CD   GLU   26   −1.830   1.468   8.747   1.00   0.36   1SG   222       ATOM   222   OE1   GLU   26   −1.226   2.445   8.228   1.00   0.36   1SG   223       ATOM   223   OE2   GLU   26   −3.085   1.359   8.794   1.00   0.36   1SG   224       ATOM   224   C   GLU   26   0.561   −1.955   8.424   1.00   0.36   1SG   225       ATOM   225   O   GLU   26   −0.114   −2.709   9.122   1.00   0.36   1SG   226       ATOM   226   N   VAL   27   0.693   −2.127   7.097   1.00   0.19   1SG   227       ATOM   227   CA   VAL   27   0.012   −3.188   6.416   1.00   0.19   1SG   228       ATOM   228   CB   VAL   27   0.239   −3.179   4.932   1.00   0.19   1SG   229       ATOM   229   CG1   VAL   27   −0.425   −4.431   4.333   1.00   0.19   1SG   230       ATOM   230   CG2   VAL   27   −0.302   −1.858   4.359   1.00   0.19   1SG   231       ATOM   231   C   VAL   27   0.524   −4.489   6.937   1.00   0.19   1SG   232       ATOM   232   O   VAL   27   −0.233   −5.446   7.083   1.00   0.19   1SG   233       ATOM   233   N   ASN   28   1.834   −4.564   7.224   1.00   0.16   1SG   234       ATOM   234   CA   ASN   28   2.408   −5.791   7.694   1.00   0.16   1SG   235       ATOM   235   CB   ASN   28   3.930   −5.684   7.894   1.00   0.16   1SG   236       ATOM   236   CG   ASN   28   4.473   −7.035   8.344   1.00   0.16   1SG   237       ATOM   237   OD1   ASN   28   4.125   −7.543   9.409   1.00   0.16   1SG   238       ATOM   238   ND2   ASN   28   5.359   −7.635   7.507   1.00   0.16   1SG   239       ATOM   239   C   ASN   28   1.792   −6.152   9.013   1.00   0.16   1SG   240       ATOM   240   O   ASN   28   1.399   −7.297   9.226   1.00   0.16   1SG   241       ATOM   241   N   CYS   29   1.692   −5.172   9.931   1.00   0.40   1SG   242       ATOM   242   CA   CYS   29   1.183   −5.376   11.260   1.00   0.40   1SG   243       ATOM   243   CB   CYS   29   1.408   −4.172   12.193   1.00   0.40   1SG   244       ATOM   244   SG   CYS   29   3.135   −4.012   12.721   1.00   0.40   1SG   245       ATOM   245   C   CYS   29   −0.290   −5.643   11.280   1.00   0.40   1SG   246       ATOM   246   O   CYS   29   −0.744   −6.395   12.141   1.00   0.40   1SG   247       ATOM   247   N   SER   30   −1.041   −5.042   10.329   1.00   0.66   1SG   248       ATOM   248   CA   SER   30   −2.483   −4.988   10.223   1.00   0.66   1SG   249       ATOM   249   CB   SER   30   −2.975   −5.079   8.764   1.00   0.66   1SG   250       ATOM   250   OG   SER   30   −4.394   −5.020   8.728   1.00   0.66   1SG   251       ATOM   251   C   SER   30   −3.179   −6.057   11.007   1.00   0.66   1SG   252       ATOM   252   O   SER   30   −3.699   −5.786   12.086   1.00   0.66   1SG   253       ATOM   253   N   GLY   31   −3.215   −7.302   10.504   1.00   0.81   1SG   254       ATOM   254   CA   GLY   31   −3.877   −8.325   11.262   1.00   0.81   1SG   255       ATOM   255   C   GLY   31   −5.074   −8.737   10.474   1.00   0.81   1SG   256       ATOM   256   O   GLY   31   −5.171   −9.876   10.021   1.00   0.81   1SG   257       ATOM   257   N   ILE   32   −6.039   −7.813   10.301   1.00   1.05   1SG   258       ATOM   258   CA   ILE   32   −7.181   −8.163   9.515   1.00   1.05   1SG   259       ATOM   259   CB   ILE   32   −8.468   −8.129   10.307   1.00   1.05   1SG   260       ATOM   260   CG2   ILE   32   −8.793   −6.681   10.702   1.00   1.05   1SG   261       ATOM   261   CG1   ILE   32   −9.589   −8.892   9.582   1.00   1.05   1SG   262       ATOM   262   CD1   ILE   32   −9.914   −8.363   8.193   1.00   1.05   1SG   263       ATOM   263   C   ILE   32   −7.196   −7.223   8.342   1.00   1.05   1SG   264       ATOM   264   O   ILE   32   −7.355   −6.009   8.477   1.00   1.05   1SG   265       ATOM   265   N   TYR   33   −6.989   −7.797   7.142   1.00   1.19   1SG   266       ATOM   266   CA   TYR   33   −6.859   −7.066   5.917   1.00   1.19   1SG   267       ATOM   267   CB   TYR   33   −6.388   −7.955   4.750   1.00   1.19   1SG   268       ATOM   268   CG   TYR   33   −7.323   −9.111   4.623   1.00   1.19   1SG   269       ATOM   269   CD1   TYR   33   −7.206   −10.196   5.462   1.00   1.19   1SG   270       ATOM   270   CD2   TYR   33   −8.305   −9.125   3.660   1.00   1.19   1SG   271       ATOM   271   CE1   TYR   33   −8.059   −11.268   5.351   1.00   1.19   1SG   272       ATOM   272   CE2   TYR   33   −9.162   −10.195   3.543   1.00   1.19   1SG   273       ATOM   273   CZ   TYR   33   −9.040   −11.269   4.390   1.00   1.19   1SG   274       ATOM   274   OH   TYR   33   −9.915   −12.370   4.276   1.00   1.19   1SG   275       ATOM   275   C   TYR   33   −8.138   −6.412   5.527   1.00   1.19   1SG   276       ATOM   276   O   TYR   33   −8.107   −5.279   5.048   1.00   1.19   1SG   277       ATOM   277   N   GLU   34   −9.274   −7.114   5.747   1.00   0.97   1SG   278       ATOM   278   CA   GLU   34   −10.595   −6.712   5.341   1.00   0.97   1SG   279       ATOM   279   CB   GLU   34   −11.742   −7.422   6.081   1.00   0.97   1SG   280       ATOM   280   CG   GLU   34   −11.872   −8.895   5.686   1.00   0.97   1SG   281       ATOM   281   CD   GLU   34   −12.191   −8.946   4.197   1.00   0.97   1SG   282       ATOM   282   OE1   GLU   34   −11.323   −8.508   3.396   1.00   0.97   1SG   283       ATOM   283   OE2   GLU   34   −13.304   −9.418   3.840   1.00   0.97   1SG   284       ATOM   284   C   GLU   34   −10.785   −5.241   5.449   1.00   0.97   1SG   285       ATOM   285   O   GLU   34   −10.324   −4.591   6.387   1.00   0.97   1SG   286       ATOM   286   N   GLN   35   −11.478   −4.695   4.437   1.00   0.56   1SG   287       ATOM   287   CA   GLN   35   −11.681   −3.291   4.291   1.00   0.56   1SG   288       ATOM   288   CB   GLN   35   −12.600   −2.973   3.099   1.00   0.56   1SG   289       ATOM   289   CG   GLN   35   −12.032   −3.433   1.753   1.00   0.56   1SG   290       ATOM   290   CD   GLN   35   −13.100   −3.218   0.689   1.00   0.56   1SG   291       ATOM   291   OE1   GLN   35   −13.855   −2.248   0.733   1.00   0.56   1SG   292       ATOM   292   NE2   GLN   35   −13.176   −4.158   −0.292   1.00   0.56   1SG   293       ATOM   293   C   GLN   35   −12.350   −2.781   5.519   1.00   0.56   1SG   294       ATOM   294   O   GLN   35   −11.929   −1.776   6.090   1.00   0.56   1SG   295       ATOM   295   N   GLU   36   −13.408   −3.471   5.978   1.00   0.31   1SG   296       ATOM   296   CA   GLU   36   −14.111   −2.944   7.107   1.00   0.31   1SG   297       ATOM   297   CB   GLU   36   −15.324   −3.794   7.534   1.00   0.31   1SG   298       ATOM   298   CG   GLU   36   −16.463   −3.777   6.509   1.00   0.31   1SG   299       ATOM   299   CD   GLU   36   −17.687   −4.440   7.131   1.00   0.31   1SG   300       ATOM   300   OE1   GLU   36   −18.192   −3.906   8.154   1.00   0.31   1SG   301       ATOM   301   OE2   GLU   36   −18.136   −5.486   6.590   1.00   0.31   1SG   302       ATOM   302   C   GLU   36   −13.206   −2.799   8.296   1.00   0.31   1SG   303       ATOM   303   O   GLU   36   −12.895   −1.665   8.654   1.00   0.31   1SG   304       ATOM   304   N   PRO   37   −12.728   −3.874   8.891   1.00   0.42   1SG   305       ATOM   305   CA   PRO   37   −11.976   −3.806   10.123   1.00   0.42   1SG   306       ATOM   306   CD   PRO   37   −12.457   −5.107   8.170   1.00   0.42   1SG   307       ATOM   307   CB   PRO   37   −11.414   −5.204   10.351   1.00   0.42   1SG   308       ATOM   308   CG   PRO   37   −11.298   −5.772   8.928   1.00   0.42   1SG   309       ATOM   309   C   PRO   37   −10.910   −2.760   10.175   1.00   0.42   1SG   310       ATOM   310   O   PRO   37   −11.012   −1.867   11.014   1.00   0.42   1SG   311       ATOM   311   N   LEU   38   −9.881   −2.831   9.313   1.00   0.70   1SG   312       ATOM   312   CA   LEU   38   −8.905   −1.786   9.358   1.00   0.70   1SG   313       ATOM   313   CB   LEU   38   −7.555   −2.200   9.957   1.00   0.70   1SG   314       ATOM   314   CG   LEU   38   −6.499   −1.083   9.824   1.00   0.70   1SG   315       ATOM   315   CD2   LEU   38   −5.091   −1.595   10.162   1.00   0.70   1SG   316       ATOM   316   CD1   LEU   38   −6.895   0.170   10.623   1.00   0.70   1SG   317       ATOM   317   C   LEU   38   −8.613   −1.380   7.961   1.00   0.70   1SG   318       ATOM   318   O   LEU   38   −7.712   −1.926   7.328   1.00   0.70   1SG   319       ATOM   319   N   GLU   39   −9.353   −0.395   7.430   1.00   0.71   1SG   320       ATOM   320   CA   GLU   39   −8.987   0.004   6.113   1.00   0.71   1SG   321       ATOM   321   CB   GLU   39   −10.147   0.460   5.212   1.00   0.71   1SG   322       ATOM   322   CG   GLU   39   −9.667   0.862   3.813   1.00   0.71   1SG   323       ATOM   323   CD   GLU   39   −9.207   −0.399   3.087   1.00   0.71   1SG   324       ATOM   324   OE1   GLU   39   −9.642   −1.509   3.493   1.00   0.71   1SG   325       ATOM   325   OE2   GLU   39   −8.414   −0.268   2.117   1.00   0.71   1SG   326       ATOM   326   C   GLU   39   −8.058   1.151   6.276   1.00   0.71   1SG   327       ATOM   327   O   GLU   39   −8.122   1.877   7.267   1.00   0.71   1SG   328       ATOM   328   N   ILE   40   −7.144   1.332   5.310   1.00   0.43   1SG   329       ATOM   329   CA   ILE   40   −6.229   2.422   5.423   1.00   0.43   1SG   330       ATOM   330   CB   ILE   40   −4.801   2.041   5.144   1.00   0.43   1SG   331       ATOM   331   CG2   ILE   40   −3.975   3.334   5.060   1.00   0.43   1SG   332       ATOM   332   CG1   ILE   40   −4.281   1.052   6.202   1.00   0.43   1SG   333       ATOM   333   CD1   ILE   40   −4.963   −0.315   6.165   1.00   0.43   1SG   334       ATOM   334   C   ILE   40   −6.621   3.447   4.412   1.00   0.43   1SG   335       ATOM   335   O   ILE   40   −6.815   3.137   3.237   1.00   0.43   1SG   336       ATOM   336   N   GLY   41   −6.769   4.706   4.864   1.00   0.27   1SG   337       ATOM   337   CA   GLY   41   −7.086   5.777   3.965   1.00   0.27   1SG   338       ATOM   338   C   GLY   41   −5.914   6.702   4.002   1.00   0.27   1SG   339       ATOM   339   O   GLY   41   −5.584   7.255   5.049   1.00   0.27   1SG   340       ATOM   340   N   LYS   42   −5.259   6.915   2.844   1.00   0.27   1SG   341       ATOM   341   CA   LYS   42   −4.072   7.721   2.848   1.00   0.27   1SG   342       ATOM   342   CB   LYS   42   −2.939   7.035   2.065   1.00   0.27   1SG   343       ATOM   343   CG   LYS   42   −1.531   7.523   2.396   1.00   0.27   1SG   344       ATOM   344   CD   LYS   42   −0.457   6.581   1.845   1.00   0.27   1SG   345       ATOM   345   CE   LYS   42   0.932   6.806   2.443   1.00   0.27   1SG   346       ATOM   346   NZ   LYS   42   1.895   5.834   1.880   1.00   0.27   1SG   347       ATOM   347   C   LYS   42   −4.380   9.030   2.187   1.00   0.27   1SG   348       ATOM   348   O   LYS   42   −4.669   9.070   0.992   1.00   0.27   1SG   349       ATOM   349   N   SER   43   −4.323   10.142   2.957   1.00   0.43   1SG   350       ATOM   350   CA   SER   43   −4.580   11.433   2.381   1.00   0.43   1SG   351       ATOM   351   CB   SER   43   −5.064   12.529   3.352   1.00   0.43   1SG   352       ATOM   352   OG   SER   43   −5.270   13.760   2.668   1.00   0.43   1SG   353       ATOM   353   C   SER   43   −3.299   11.935   1.836   1.00   0.43   1SG   354       ATOM   354   O   SER   43   −2.284   11.970   2.529   1.00   0.43   1SG   355       ATOM   355   N   LEU   44   −3.344   12.351   0.562   1.00   0.66   1SG   356       ATOM   356   CA   LEU   44   −2.195   12.852   −0.118   1.00   0.66   1SG   357       ATOM   357   CB   LEU   44   −2.150   12.421   −1.595   1.00   0.66   1SG   358       ATOM   358   CG   LEU   44   −2.111   10.903   −1.847   1.00   0.66   1SG   359       ATOM   359   CD2   LEU   44   −0.956   10.227   −1.092   1.00   0.66   1SG   360       ATOM   360   CD1   LEU   44   −2.079   10.600   −3.355   1.00   0.66   1SG   361       ATOM   361   C   LEU   44   −2.354   14.330   −0.166   1.00   0.66   1SG   362       ATOM   362   O   LEU   44   −3.390   14.831   −0.600   1.00   0.66   1SG   363       ATOM   363   N   GLU   45   −1.327   15.067   0.291   1.00   0.69   1SG   364       ATOM   364   CA   GLU   45   −1.374   16.497   0.224   1.00   0.69   1SG   365       ATOM   365   CB   GLU   45   −0.977   17.181   1.545   1.00   0.69   1SG   366       ATOM   366   CG   GLU   45   −1.888   16.845   2.724   1.00   0.69   1SG   367       ATOM   367   CD   GLU   45   −1.292   17.498   3.964   1.00   0.69   1SG   368       ATOM   368   OE1   GLU   45   −0.539   18.496   3.805   1.00   0.69   1SG   369       ATOM   369   OE2   GLU   45   −1.596   17.014   5.086   1.00   0.69   1SG   370       ATOM   370   C   GLU   45   −0.306   16.877   −0.753   1.00   0.69   1SG   371       ATOM   371   O   GLU   45   0.506   16.040   −1.139   1.00   0.69   1SG   372       ATOM   372   N   ILE   46   −0.301   18.152   −1.190   1.00   0.87   1SG   373       ATOM   373   CA   ILE   46   0.722   18.695   −2.049   1.00   0.87   1SG   374       ATOM   374   CB   ILE   46   2.106   18.399   −1.583   1.00   0.87   1SG   375       ATOM   375   CG2   ILE   46   3.091   18.989   −2.600   1.00   0.87   1SG   376       ATOM   376   CG1   ILE   46   2.293   19.000   −0.192   1.00   0.87   1SG   377       ATOM   377   CD1   ILE   46   2.146   20.517   −0.128   1.00   0.87   1SG   378       ATOM   378   C   ILE   46   0.596   18.237   −3.473   1.00   0.87   1SG   379       ATOM   379   O   ILE   46   1.021   18.939   −4.388   1.00   0.87   1SG   380       ATOM   380   N   ARG   47   −0.012   17.067   −3.725   1.00   1.20   1SG   381       ATOM   381   CA   ARG   47   −0.155   16.633   −5.087   1.00   1.20   1SG   382       ATOM   382   CB   ARG   47   −0.973   17.605   −5.964   1.00   1.20   1SG   383       ATOM   383   CG   ARG   47   −1.274   17.066   −7.368   1.00   1.20   1SG   384       ATOM   384   CD   ARG   47   −2.022   18.049   −8.277   1.00   1.20   1SG   385       ATOM   385   NE   ARG   47   −1.011   18.785   −9.091   1.00   1.20   1SG   386       ATOM   386   CZ   ARG   47   −1.319   19.203   −10.355   1.00   1.20   1SG   387       ATOM   387   NH1   ARG   47   −2.555   18.957   −10.881   1.00   1.20   1SG   388       ATOM   388   NH2   ARG   47   −0.385   19.865   −11.099   1.00   1.20   1SG   389       ATOM   389   C   ARG   47   1.190   16.460   −5.720   1.00   1.20   1SG   390       ATOM   390   O   ARG   47   1.412   16.883   −6.854   1.00   1.20   1SG   391       ATOM   391   N   ARG   48   2.144   15.828   −5.011   1.00   1.22   1SG   392       ATOM   392   CA   ARG   48   3.375   15.585   −5.692   1.00   1.22   1SG   393       ATOM   393   CB   ARG   48   4.605   15.475   −4.783   1.00   1.22   1SG   394       ATOM   394   CG   ARG   48   5.129   16.822   −4.283   1.00   1.22   1SG   395       ATOM   395   CD   ARG   48   6.311   17.351   −5.102   1.00   1.22   1SG   396       ATOM   396   NE   ARG   48   5.782   17.769   −6.430   1.00   1.22   1SG   397       ATOM   397   CZ   ARG   48   5.338   19.046   −6.615   1.00   1.22   1SG   398       ATOM   398   NH1   ARG   48   5.435   19.957   −5.603   1.00   1.22   1SG   399       ATOM   399   NH2   ARG   48   4.806   19.412   −7.817   1.00   1.22   1SG   400       ATOM   400   C   ARG   48   3.166   14.310   −6.436   1.00   1.22   1SG   401       ATOM   401   O   ARG   48   2.775   13.290   −5.869   1.00   1.22   1SG   402       ATOM   402   N   ARG   49   3.438   14.360   −7.751   1.00   0.88   1SG   403       ATOM   403   CA   ARG   49   3.165   13.285   −8.653   1.00   0.88   1SG   404       ATOM   404   CB   ARG   49   3.593   13.612   −10.095   1.00   0.88   1SG   405       ATOM   405   CG   ARG   49   2.752   14.723   −10.729   1.00   0.88   1SG   406       ATOM   406   CD   ARG   49   2.098   14.329   −12.055   1.00   0.88   1SG   407       ATOM   407   NE   ARG   49   3.150   14.374   −13.111   1.00   0.88   1SG   408       ATOM   408   CZ   ARG   49   3.143   13.465   −14.130   1.00   0.88   1SG   409       ATOM   409   NH1   ARG   49   2.211   12.468   −14.151   1.00   0.88   1SG   410       ATOM   410   NH2   ARG   49   4.069   13.553   −15.128   1.00   0.88   1SG   411       ATOM   411   C   ARG   49   3.901   12.066   −8.221   1.00   0.88   1SG   412       ATOM   412   O   ARG   49   3.370   10.960   −8.313   1.00   0.88   1SG   413       ATOM   413   N   ASP   50   5.137   12.236   −7.721   1.00   0.51   1SG   414       ATOM   414   CA   ASP   50   5.927   11.091   −7.387   1.00   0.51   1SG   415       ATOM   415   CB   ASP   50   7.272   11.492   −6.753   1.00   0.51   1SG   416       ATOM   416   CG   ASP   50   8.105   12.223   −7.803   1.00   0.51   1SG   417       ATOM   417   OD1   ASP   50   8.027   11.840   −9.001   1.00   0.51   1SG   418       ATOM   418   OD2   ASP   50   8.823   13.185   −7.421   1.00   0.51   1SG   419       ATOM   419   C   ASP   50   5.183   10.246   −6.394   1.00   0.51   1SG   420       ATOM   420   O   ASP   50   4.833   9.106   −6.693   1.00   0.51   1SG   421       ATOM   421   N   ILE   51   4.818   10.806   −5.224   1.00   0.50   1SG   422       ATOM   422   CA   ILE   51   4.200   9.984   −4.219   1.00   0.50   1SG   423       ATOM   423   CB   ILE   51   3.824   10.701   −2.949   1.00   0.50   1SG   424       ATOM   424   CG2   ILE   51   2.830   11.839   −3.234   1.00   0.50   1SG   425       ATOM   425   CG1   ILE   51   3.328   9.704   −1.898   1.00   0.50   1SG   426       ATOM   426   CD1   ILE   51   2.965   10.399   −0.587   1.00   0.50   1SG   427       ATOM   427   C   ILE   51   2.926   9.419   −4.731   1.00   0.50   1SG   428       ATOM   428   O   ILE   51   2.628   8.249   −4.507   1.00   0.50   1SG   429       ATOM   429   N   ILE   52   2.117   10.232   −5.418   1.00   0.57   1SG   430       ATOM   430   CA   ILE   52   0.839   9.719   −5.776   1.00   0.57   1SG   431       ATOM   431   CB   ILE   52   −0.039   10.792   −6.360   1.00   0.57   1SG   432       ATOM   432   CG2   ILE   52   0.719   11.514   −7.487   1.00   0.57   1SG   433       ATOM   433   CG1   ILE   52   −1.409   10.216   −6.740   1.00   0.57   1SG   434       ATOM   434   CD1   ILE   52   −2.441   11.288   −7.083   1.00   0.57   1SG   435       ATOM   435   C   ILE   52   0.945   8.583   −6.739   1.00   0.57   1SG   436       ATOM   436   O   ILE   52   0.562   7.457   −6.423   1.00   0.57   1SG   437       ATOM   437   N   ASP   53   1.506   8.849   −7.931   1.00   0.64   1SG   438       ATOM   438   CA   ASP   53   1.542   7.876   −8.978   1.00   0.64   1SG   439       ATOM   439   CB   ASP   53   1.863   8.504   −10.346   1.00   0.64   1SG   440       ATOM   440   CG   ASP   53   1.578   7.480   −11.439   1.00   0.64   1SG   441       ATOM   441   OD1   ASP   53   2.155   6.360   −11.389   1.00   0.64   1SG   442       ATOM   442   OD2   ASP   53   0.777   7.815   −12.352   1.00   0.64   1SG   443       ATOM   443   C   ASP   53   2.575   6.842   −8.725   1.00   0.64   1SG   444       ATOM   444   O   ASP   53   2.322   5.646   −8.871   1.00   0.64   1SG   445       ATOM   445   N   LEU   54   3.764   7.288   −8.291   1.00   0.83   1SG   446       ATOM   446   CA   LEU   54   4.873   6.392   −8.270   1.00   0.83   1SG   447       ATOM   447   CB   LEU   54   6.205   7.070   −7.908   1.00   0.83   1SG   448       ATOM   448   CG   LEU   54   7.474   6.208   −8.073   1.00   0.83   1SG   449       ATOM   449   CD2   LEU   54   7.664   5.790   −9.541   1.00   0.83   1SG   450       ATOM   450   CD1   LEU   54   7.527   5.034   −7.090   1.00   0.83   1SG   451       ATOM   451   C   LEU   54   4.582   5.266   −7.367   1.00   0.83   1SG   452       ATOM   452   O   LEU   54   4.997   4.146   −7.656   1.00   0.83   1SG   453       ATOM   453   N   GLU   55   3.857   5.540   −6.263   1.00   0.90   1SG   454       ATOM   454   CA   GLU   55   3.465   4.518   −5.336   1.00   0.90   1SG   455       ATOM   455   CB   GLU   55   3.165   3.146   −5.976   1.00   0.90   1SG   456       ATOM   456   CG   GLU   55   2.419   3.274   −7.307   1.00   0.90   1SG   457       ATOM   457   CD   GLU   55   2.627   2.030   −8.162   1.00   0.90   1SG   458       ATOM   458   OE1   GLU   55   3.656   1.333   −7.960   1.00   0.90   1SG   459       ATOM   459   OE2   GLU   55   1.756   1.763   −9.032   1.00   0.90   1SG   460       ATOM   460   C   GLU   55   4.657   4.310   −4.483   1.00   0.90   1SG   461       ATOM   461   O   GLU   55   4.607   4.457   −3.264   1.00   0.90   1SG   462       ATOM   462   N   ASP   56   5.780   3.997   −5.150   1.00   0.87   1SG   463       ATOM   463   CA   ASP   56   7.012   3.700   −4.500   1.00   0.87   1SG   464       ATOM   464   CB   ASP   56   7.340   4.586   −3.286   1.00   0.87   1SG   465       ATOM   465   CG   ASP   56   8.735   4.208   −2.813   1.00   0.87   1SG   466       ATOM   466   OD1   ASP   56   9.310   3.244   −3.385   1.00   0.87   1SG   467       ATOM   467   OD2   ASP   56   9.248   4.881   −1.880   1.00   0.87   1SG   468       ATOM   468   C   ASP   56   6.813   2.311   −4.044   1.00   0.87   1SG   469       ATOM   469   O   ASP   56   6.743   1.392   −4.858   1.00   0.87   1SG   470       ATOM   470   N   ASP   57   6.712   2.110   −2.722   1.00   0.74   1SG   471       ATOM   471   CA   ASP   57   6.418   0.773   −2.340   1.00   0.74   1SG   472       ATOM   472   CB   ASP   57   6.381   0.555   −0.821   1.00   0.74   1SG   473       ATOM   473   CG   ASP   57   6.375   −0.951   −0.585   1.00   0.74   1SG   474       ATOM   474   OD1   ASP   57   5.717   −1.683   −1.372   1.00   0.74   1SG   475       ATOM   475   OD2   ASP   57   7.049   −1.393   0.382   1.00   0.74   1SG   476       ATOM   476   C   ASP   57   5.056   0.504   −2.885   1.00   0.74   1SG   477       ATOM   477   O   ASP   57   4.890   −0.402   −3.700   1.00   0.74   1SG   478       ATOM   478   N   ASP   58   4.058   1.327   −2.483   1.00   0.51   1SG   479       ATOM   479   CA   ASP   58   2.730   1.114   −2.985   1.00   0.51   1SG   480       ATOM   480   CB   ASP   58   2.020   −0.086   −2.326   1.00   0.51   1SG   481       ATOM   481   CG   ASP   58   2.496   −1.426   −2.871   1.00   0.51   1SG   482       ATOM   482   OD1   ASP   58   2.137   −1.761   −4.031   1.00   0.51   1SG   483       ATOM   483   OD2   ASP   58   3.205   −2.147   −2.119   1.00   0.51   1SG   484       ATOM   484   C   ASP   58   1.835   2.280   −2.656   1.00   0.51   1SG   485       ATOM   485   O   ASP   58   0.800   2.053   −2.029   1.00   0.51   1SG   486       ATOM   486   N   VAL   59   2.163   3.542   −3.035   1.00   0.45   1SG   487       ATOM   487   CA   VAL   59   1.179   4.546   −2.733   1.00   0.45   1SG   488       ATOM   488   CB   VAL   59   1.590   5.931   −3.142   1.00   0.45   1SG   489       ATOM   489   CG1   VAL   59   0.389   6.871   −2.940   1.00   0.45   1SG   490       ATOM   490   CG2   VAL   59   2.831   6.337   −2.328   1.00   0.45   1SG   491       ATOM   491   C   VAL   59   −0.033   4.181   −3.526   1.00   0.45   1SG   492       ATOM   492   O   VAL   59   −1.021   3.699   −2.976   1.00   0.45   1SG   493       ATOM   493   N   VAL   60   0.027   4.355   −4.860   1.00   0.41   1SG   494       ATOM   494   CA   VAL   60   −1.056   3.892   −5.675   1.00   0.41   1SG   495       ATOM   495   CB   VAL   60   −1.313   4.666   −6.947   1.00   0.41   1SG   496       ATOM   496   CG1   VAL   60   −0.141   4.550   −7.920   1.00   0.41   1SG   497       ATOM   497   CG2   VAL   60   −2.643   4.167   −7.538   1.00   0.41   1SG   498       ATOM   498   C   VAL   60   −0.829   2.438   −5.948   1.00   0.41   1SG   499       ATOM   499   O   VAL   60   −1.753   1.705   −6.296   1.00   0.41   1SG   500       ATOM   500   N   ALA   61   0.435   1.993   −5.785   1.00   0.42   1SG   501       ATOM   501   CA   ALA   61   0.836   0.646   −6.080   1.00   0.42   1SG   502       ATOM   502   CB   ALA   61   2.311   0.334   −5.787   1.00   0.42   1SG   503       ATOM   503   C   ALA   61   0.045   −0.281   −5.232   1.00   0.42   1SG   504       ATOM   504   O   ALA   61   −0.287   −1.379   −5.677   1.00   0.42   1SG   505       ATOM   505   N   MET   62   −0.257   0.121   −3.981   1.00   0.51   1SG   506       ATOM   506   CA   MET   62   −1.061   −0.748   −3.173   1.00   0.51   1SG   507       ATOM   507   CB   MET   62   −1.466   −0.176   −1.803   1.00   0.51   1SG   508       ATOM   508   CG   MET   62   −0.419   −0.359   −0.707   1.00   0.51   1SG   509       ATOM   509   SD   MET   62   −0.080   −2.101   −0.305   1.00   0.51   1SG   510       ATOM   510   CE   MET   62   1.086   −1.737   1.038   1.00   0.51   1SG   511       ATOM   511   C   MET   62   −2.334   −0.947   −3.920   1.00   0.51   1SG   512       ATOM   512   O   MET   62   −2.858   −2.058   −3.992   1.00   0.51   1SG   513       ATOM   513   N   THR   63   −2.857   0.144   −4.501   1.00   0.38   1SG   514       ATOM   514   CA   THR   63   −4.040   0.034   −5.294   1.00   0.38   1SG   515       ATOM   515   CB   THR   63   −3.970   −1.066   −6.315   1.00   0.38   1SG   516       ATOM   516   OG1   THR   63   −2.868   −0.855   −7.187   1.00   0.38   1SG   517       ATOM   517   CG2   THR   63   −5.277   −1.066   −7.130   1.00   0.38   1SG   518       ATOM   518   C   THR   63   −5.181   −0.228   −4.376   1.00   0.38   1SG   519       ATOM   519   O   THR   63   −5.655   0.669   −3.682   1.00   0.38   1SG   520       ATOM   520   N   SER   64   −5.656   −1.484   −4.369   1.00   0.31   1SG   521       ATOM   521   CA   SER   64   −6.777   −1.875   −3.571   1.00   0.31   1SG   522       ATOM   522   CB   SER   64   −7.287   −3.284   −3.905   1.00   0.31   1SG   523       ATOM   523   OG   SER   64   −6.272   −4.241   −3.646   1.00   0.31   1SG   524       ATOM   524   C   SER   64   −6.435   −1.846   −2.117   1.00   0.31   1SG   525       ATOM   525   O   SER   64   −7.299   −1.571   −1.286   1.00   0.31   1SG   526       ATOM   526   N   ASP   65   −5.167   −2.123   −1.759   1.00   0.45   1SG   527       ATOM   527   CA   ASP   65   −4.846   −2.247   −0.365   1.00   0.45   1SG   528       ATOM   528   CB   ASP   65   −3.378   −2.633   −0.109   1.00   0.45   1SG   529       ATOM   529   CG   ASP   65   −3.227   −2.827   1.393   1.00   0.45   1SG   530       ATOM   530   OD1   ASP   65   −3.470   −3.967   1.872   1.00   0.45   1SG   531       ATOM   531   OD2   ASP   65   −2.897   −1.825   2.083   1.00   0.45   1SG   532       ATOM   532   C   ASP   65   −5.160   −0.969   0.353   1.00   0.45   1SG   533       ATOM   533   O   ASP   65   −5.702   −1.002   1.458   1.00   0.45   1SG   534       ATOM   534   N   CYS   66   −4.843   0.194   −0.248   1.00   0.48   1SG   535       ATOM   535   CA   CYS   66   −5.116   1.426   0.437   1.00   0.48   1SG   536       ATOM   536   CB   CYS   66   −3.860   2.283   0.638   1.00   0.48   1SG   537       ATOM   537   SG   CYS   66   −3.160   2.790   −0.961   1.00   0.48   1SG   538       ATOM   538   C   CYS   66   −6.039   2.249   −0.405   1.00   0.48   1SG   539       ATOM   539   O   CYS   66   −6.165   2.033   −1.608   1.00   0.48   1SG   540       ATOM   540   N   ASP   67   −6.745   3.214   0.218   1.00   0.47   1SG   541       ATOM   541   CA   ASP   67   −7.571   4.081   −0.565   1.00   0.47   1SG   542       ATOM   542   CB   ASP   67   −9.006   4.240   −0.041   1.00   0.47   1SG   543       ATOM   543   CG   ASP   67   −9.829   4.849   −1.171   1.00   0.47   1SG   544       ATOM   544   OD1   ASP   67   −9.245   5.104   −2.259   1.00   0.47   1SG   545       ATOM   545   OD2   ASP   67   −11.053   5.065   −0.963   1.00   0.47   1SG   546       ATOM   546   C   ASP   67   −6.916   5.419   −0.503   1.00   0.47   1SG   547       ATOM   547   O   ASP   67   −6.732   5.981   0.575   1.00   0.47   1SG   548       ATOM   548   N   ILE   68   −6.537   5.972   −1.669   1.00   0.61   1SG   549       ATOM   549   CA   ILE   68   −5.822   7.209   −1.631   1.00   0.61   1SG   550       ATOM   550   CB   ILE   68   −4.620   7.220   −2.526   1.00   0.61   1SG   551       ATOM   551   CG2   ILE   68   −3.631   6.168   −2.007   1.00   0.61   1SG   552       ATOM   552   CG1   ILE   68   −5.044   7.025   −3.992   1.00   0.61   1SG   553       ATOM   553   CD1   ILE   68   −3.912   7.279   −4.987   1.00   0.61   1SG   554       ATOM   554   C   ILE   68   −6.709   8.307   −2.089   1.00   0.61   1SG   555       ATOM   555   O   ILE   68   −7.357   8.223   −3.133   1.00   0.61   1SG   556       ATOM   556   N   TYR   69   −6.777   9.381   −1.287   1.00   0.65   1SG   557       ATOM   557   CA   TYR   69   −7.549   10.452   −1.799   1.00   0.65   1SG   558       ATOM   558   CB   TYR   69   −8.899   10.702   −1.105   1.00   0.65   1SG   559       ATOM   559   CG   TYR   69   −9.661   11.386   −2.198   1.00   0.65   1SG   560       ATOM   560   CD1   TYR   69   −10.223   10.626   −3.201   1.00   0.65   1SG   561       ATOM   561   CD2   TYR   69   −9.801   12.753   −2.261   1.00   0.65   1SG   562       ATOM   562   CE1   TYR   69   −10.914   11.201   −4.240   1.00   0.65   1SG   563       ATOM   563   CE2   TYR   69   −10.486   13.342   −3.300   1.00   0.65   1SG   564       ATOM   564   CZ   TYR   69   −11.041   12.565   −4.292   1.00   0.65   1SG   565       ATOM   565   OH   TYR   69   −11.746   13.144   −5.365   1.00   0.65   1SG   566       ATOM   566   C   TYR   69   −6.660   11.651   −1.763   1.00   0.65   1SG   567       ATOM   567   O   TYR   69   −5.638   11.664   −1.077   1.00   0.65   1SG   568       ATOM   568   N   GLN   70   −7.024   12.676   −2.547   1.00   0.55   1SG   569       ATOM   569   CA   GLN   70   −6.244   13.856   −2.744   1.00   0.55   1SG   570       ATOM   570   CB   GLN   70   −6.343   14.375   −4.182   1.00   0.55   1SG   571       ATOM   571   CG   GLN   70   −6.093   13.329   −5.261   1.00   0.55   1SG   572       ATOM   572   CD   GLN   70   −6.687   13.916   −6.528   1.00   0.55   1SG   573       ATOM   573   OE1   GLN   70   −7.446   13.266   −7.246   1.00   0.55   1SG   574       ATOM   574   NE2   GLN   70   −6.345   15.203   −6.796   1.00   0.55   1SG   575       ATOM   575   C   GLN   70   −6.877   14.964   −1.987   1.00   0.55   1SG   576       ATOM   576   O   GLN   70   −8.096   15.131   −2.002   1.00   0.55   1SG   577       ATOM   577   N   THR   71   −6.052   15.768   −1.299   1.00   0.55   1SG   578       ATOM   578   CA   THR   71   −6.633   16.925   −0.707   1.00   0.55   1SG   579       ATOM   579   CB   THR   71   −5.732   17.555   0.279   1.00   0.55   1SG   580       ATOM   580   OG1   THR   71   −4.533   17.986   −0.347   1.00   0.55   1SG   581       ATOM   581   CG2   THR   71   −5.415   16.487   1.336   1.00   0.55   1SG   582       ATOM   582   C   THR   71   −6.863   17.861   −1.847   1.00   0.55   1SG   583       ATOM   583   O   THR   71   −5.957   18.112   −2.639   1.00   0.55   1SG   584       ATOM   584   N   LEU   72   −8.103   18.376   −1.958   1.00   0.56   1SG   585       ATOM   585   CA   LEU   72   −8.535   19.206   −3.047   1.00   0.56   1SG   586       ATOM   586   CB   LEU   72   −10.048   19.497   −2.983   1.00   0.56   1SG   587       ATOM   587   CG   LEU   72   −10.947   18.249   −3.140   1.00   0.56   1SG   588       ATOM   588   CD2   LEU   72   −10.704   17.222   −2.019   1.00   0.56   1SG   589       ATOM   589   CD1   LEU   72   −10.826   17.639   −4.546   1.00   0.56   1SG   590       ATOM   590   C   LEU   72   −7.808   20.525   −3.065   1.00   0.56   1SG   591       ATOM   591   O   LEU   72   −7.431   21.009   −4.130   1.00   0.56   1SG   592       ATOM   592   N   ARG   73   −7.575   21.132   −1.884   1.00   0.45   1SG   593       ATOM   593   CA   ARG   73   −7.028   22.461   −1.779   1.00   0.45   1SG   594       ATOM   594   CB   ARG   73   −7.256   23.059   −0.391   1.00   0.45   1SG   595       ATOM   595   CG   ARG   73   −8.730   23.180   −0.033   1.00   0.45   1SG   596       ATOM   596   CD   ARG   73   −8.937   23.217   1.476   1.00   0.45   1SG   597       ATOM   597   NE   ARG   73   −10.387   23.447   1.715   1.00   0.45   1SG   598       ATOM   598   CZ   ARG   73   −11.267   22.407   1.615   1.00   0.45   1SG   599       ATOM   599   NH1   ARG   73   −10.855   21.197   1.138   1.00   0.45   1SG   600       ATOM   600   NH2   ARG   73   −12.566   22.589   1.998   1.00   0.45   1SG   601       ATOM   601   C   ARG   73   −5.543   22.461   −1.953   1.00   0.45   1SG   602       ATOM   602   O   ARG   73   −4.799   22.093   −1.046   1.00   0.45   1SG   603       ATOM   603   N   GLY   74   −5.080   22.900   −3.138   1.00   0.41   1SG   604       ATOM   604   CA   GLY   74   −3.682   23.035   −3.434   1.00   0.41   1SG   605       ATOM   605   C   GLY   74   −3.162   24.234   −2.716   1.00   0.41   1SG   606       ATOM   606   O   GLY   74   −1.983   24.297   −2.363   1.00   0.41   1SG   607       ATOM   607   N   TYR   75   −4.067   25.223   −2.529   1.00   0.45   1SG   608       ATOM   608   CA   TYR   75   −3.872   26.504   −1.906   1.00   0.45   1SG   609       ATOM   609   CB   TYR   75   −5.040   26.952   −1.003   1.00   0.45   1SG   610       ATOM   610   CG   TYR   75   −6.105   27.679   −1.744   1.00   0.45   1SG   611       ATOM   611   CD1   TYR   75   −5.937   29.030   −1.944   1.00   0.45   1SG   612       ATOM   612   CD2   TYR   75   −7.260   27.073   −2.190   1.00   0.45   1SG   613       ATOM   613   CE1   TYR   75   −6.880   29.777   −2.606   1.00   0.45   1SG   614       ATOM   614   CE2   TYR   75   −8.220   27.812   −2.857   1.00   0.45   1SG   615       ATOM   615   CZ   TYR   75   −8.022   29.163   −3.062   1.00   0.45   1SG   616       ATOM   616   OH   TYR   75   −8.998   29.925   −3.741   1.00   0.45   1SG   617       ATOM   617   C   TYR   75   −2.715   26.532   −0.977   1.00   0.45   1SG   618       ATOM   618   O   TYR   75   −2.524   25.623   −0.173   1.00   0.45   1SG   619       ATOM   619   N   ALA   76   −1.883   27.586   −1.092   1.00   0.49   1SG   620       ATOM   620   CA   ALA   76   −0.916   27.748   −0.055   1.00   0.49   1SG   621       ATOM   621   CB   ALA   76   0.428   28.361   −0.482   1.00   0.49   1SG   622       ATOM   622   C   ALA   76   −1.610   28.708   0.832   1.00   0.49   1SG   623       ATOM   623   O   ALA   76   −2.219   29.659   0.345   1.00   0.49   1SG   624       ATOM   624   N   GLN   77   −1.570   28.486   2.155   1.00   0.75   1SG   625       ATOM   625   CA   GLN   77   −2.346   29.363   2.977   1.00   0.75   1SG   626       ATOM   626   CB   GLN   77   −2.507   28.848   4.419   1.00   0.75   1SG   627       ATOM   627   CG   GLN   77   −3.751   29.364   5.157   1.00   0.75   1SG   628       ATOM   628   CD   GLN   77   −3.602   30.830   5.547   1.00   0.75   1SG   629       ATOM   629   CE1   GLN   77   −2.855   31.155   6.468   1.00   0.75   1SG   630       ATOM   630   NE2   GLN   77   −4.374   31.731   4.879   1.00   0.75   1SG   631       ATOM   631   C   GLN   77   −1.639   30.679   2.986   1.00   0.75   1SG   632       ATOM   632   O   GLN   77   −0.409   30.744   2.982   1.00   0.75   1SG   633       ATOM   633   N   LYS   78   −2.417   31.781   2.969   1.00   1.06   1SG   634       ATOM   634   CA   LYS   78   −1.819   33.082   2.977   1.00   1.06   1SG   635       ATOM   635   CB   LYS   78   −2.807   34.261   3.006   1.00   1.06   1SG   636       ATOM   636   CG   LYS   78   −2.801   34.990   1.664   1.00   1.06   1SG   637       ATOM   637   CD   LYS   78   −1.411   35.557   1.355   1.00   1.06   1SG   638       ATOM   638   CE   LYS   78   −1.194   35.962   −0.105   1.00   1.06   1SG   639       ATOM   639   NZ   LYS   78   −1.666   37.348   −0.329   1.00   1.06   1SG   640       ATOM   640   C   LYS   78   −0.875   33.205   4.108   1.00   1.06   1SG   641       ATOM   641   O   LYS   78   0.281   33.529   3.855   1.00   1.06   1SG   642       ATOM   642   N   LEU   79   −1.354   32.984   5.354   1.00   1.02   1SG   643       ATOM   643   CA   LEU   79   −0.541   32.980   6.537   1.00   1.02   1SG   644       ATOM   644   CB   LEU   79   0.897   32.493   6.269   1.00   1.02   1SG   645       ATOM   645   CG   LEU   79   1.930   32.637   7.374   1.00   1.02   1SG   646       ATOM   646   CD2   LEU   79   3.234   31.963   6.925   1.00   1.02   1SG   647       ATOM   647   CD1   LEU   79   1.420   32.030   8.668   1.00   1.02   1SG   648       ATOM   648   C   LEU   79   −0.591   34.340   7.135   1.00   1.02   1SG   649       ATOM   649   O   LEU   79   −0.865   35.323   6.448   1.00   1.02   1SG   650       ATOM   650   N   VAL   80   −0.353   34.414   8.456   1.00   0.70   1SG   651       ATOM   651   CA   VAL   80   −0.398   35.656   9.163   1.00   0.70   1SG   652       ATOM   652   CB   VAL   80   −0.567   35.458   10.626   1.00   0.70   1SG   653       ATOM   653   CG1   VAL   80   −1.957   34.846   10.865   1.00   0.70   1SG   654       ATOM   654   CG2   VAL   80   0.581   34.552   11.085   1.00   0.70   1SG   655       ATOM   655   C   VAL   80   0.893   36.355   8.916   1.00   0.70   1SG   656       ATOM   656   O   VAL   80   1.836   35.769   8.395   1.00   0.70   1SG   657       ATOM   657   N   SER   81   0.953   37.651   9.273   1.00   0.65   1SG   658       ATOM   658   CA   SER   81   2.124   38.425   8.995   1.00   0.65   1SG   659       ATOM   659   CB   SER   81   1.978   39.893   9.432   1.00   0.65   1SG   660       ATOM   660   OG   SER   81   3.164   40.611   9.134   1.00   0.65   1SG   661       ATOM   661   C   SER   81   3.307   37.872   9.726   1.00   0.65   1SG   662       ATOM   662   O   SER   81   4.357   37.648   9.127   1.00   0.65   1SG   663       ATOM   663   N   LYS   82   3.177   37.627   11.044   1.00   0.81   1SG   664       ATOM   664   CA   LYS   82   4.323   37.200   11.800   1.00   0.81   1SG   665       ATOM   665   CB   LYS   82   4.046   37.136   13.308   1.00   0.81   1SG   666       ATOM   666   CG   LYS   82   5.308   36.907   14.143   1.00   0.81   1SG   667       ATOM   667   CD   LYS   82   6.304   38.067   14.069   1.00   0.81   1SG   668       ATOM   668   CE   LYS   82   5.717   39.417   14.488   1.00   0.81   1SG   669       ATOM   669   NZ   LYS   82   5.701   39.538   15.964   1.00   0.81   1SG   670       ATOM   670   C   LYS   82   4.764   35.841   11.357   1.00   0.81   1SG   671       ATOM   671   O   LYS   82   5.943   35.605   11.099   1.00   0.81   1SG   672       ATOM   672   N   GLU   83   3.798   34.918   11.242   1.00   0.61   1SG   673       ATOM   673   CA   GLU   83   4.038   33.554   10.874   1.00   0.61   1SG   674       ATOM   674   CB   GLU   83   2.832   32.648   11.167   1.00   0.61   1SG   675       ATOM   675   CG   GLU   83   2.730   32.240   12.644   1.00   0.61   1SG   676       ATOM   676   CD   GLU   83   2.743   33.482   13.535   1.00   0.61   1SG   677       ATOM   677   OE1   GLU   83   1.738   34.240   13.542   1.00   0.61   1SG   678       ATOM   678   OE2   GLU   83   3.777   33.689   14.225   1.00   0.61   1SG   679       ATOM   679   C   GLU   83   4.428   33.505   9.430   1.00   0.61   1SG   680       ATOM   680   O   GLU   83   4.991   32.526   8.947   1.00   0.61   1SG   681       ATOM   681   N   GLU   84   4.153   34.594   8.702   1.00   0.46   1SG   682       ATOM   682   CA   GLU   84   4.347   34.665   7.285   1.00   0.46   1SG   683       ATOM   683   CB   GLU   84   4.094   36.084   6.739   1.00   0.46   1SG   684       ATOM   684   CG   GLU   84   4.197   36.214   5.216   1.00   0.46   1SG   685       ATOM   685   CD   GLU   84   3.829   3.646   4.849   1.00   0.46   1SG   686       ATOM   686   OE1   GLU   84   3.525   38.434   5.784   1.00   0.46   1SG   687       ATOM   687   OE2   GLU   84   3.844   37.971   3.632   1.00   0.46   1SG   688       ATOM   688   C   GLU   84   5.750   34.280   6.938   1.00   0.46   1SG   689       ATOM   689   O   GLU   84   5.971   33.646   5.907   1.00   0.46   1SG   690       ATOM   690   N   LYS   85   6.735   34.632   7.786   1.00   0.70   1SG   691       ATOM   691   CA   LYS   85   8.101   34.400   7.417   1.00   0.70   1SG   692       ATOM   692   CB   LYS   85   9.098   34.787   8.524   1.00   0.70   1SG   693       ATOM   693   CG   LYS   85   10.552   34.533   8.122   1.00   0.70   1SG   694       ATOM   694   CD   LYS   85   11.579   35.189   9.048   1.00   0.70   1SG   695       ATOM   695   CE   LYS   85   11.651   36.711   8.907   1.00   0.70   1SG   696       ATOM   696   NZ   LYS   85   12.683   37.256   9.818   1.00   0.70   1SG   697       ATOM   697   C   LYS   85   8.345   32.964   7.087   1.00   0.70   1SG   698       ATOM   698   O   LYS   85   8.753   32.644   5.973   1.00   0.70   1SG   699       ATOM   699   N   SER   86   8.082   32.023   8.006   1.00   0.77   1SG   700       ATOM   700   CA   SER   86   8.385   30.700   7.550   1.00   0.77   1SG   701       ATOM   701   CB   SER   86   9.790   30.221   7.944   1.00   0.77   1SG   702       ATOM   702   OG   SER   86   10.778   31.042   7.339   1.00   0.77   1SG   703       ATOM   703   C   SER   86   7.429   29.760   8.175   1.00   0.77   1SG   704       ATOM   704   O   SER   86   7.763   29.089   9.151   1.00   0.77   1SG   705       ATOM   705   N   PHE   87   6.202   29.668   7.637   1.00   0.79   1SG   706       ATOM   706   CA   PHE   87   5.354   28.707   8.263   1.00   0.79   1SG   707       ATOM   707   CB   PHE   87   4.409   29.317   9.320   1.00   0.79   1SG   708       ATOM   708   CG   PHE   87   5.205   29.612   10.558   1.00   0.79   1SG   709       ATOM   709   CD1   PHE   87   6.077   30.674   10.626   1.00   0.79   1SG   710       ATOM   710   CD2   PHE   87   5.072   28.829   11.681   1.00   0.79   1SG   711       ATOM   711   CE1   PHE   87   6.805   30.950   11.759   1.00   0.79   1SG   712       ATOM   712   CE2   PHE   87   5.794   29.093   12.823   1.00   0.79   1SG   713       ATOM   713   CZ   PHE   87   6.665   30.154   12.868   1.00   0.79   1SG   714       ATOM   714   C   PHE   87   4.559   27.900   7.267   1.00   0.79   1SG   715       ATOM   715   O   PHE   87   3.348   28.073   7.130   1.00   0.79   1SG   716       ATOM   716   N   PRO   88   5.240   26.965   6.597   1.00   0.99   1SG   717       ATOM   717   CA   PRO   88   4.611   25.895   5.827   1.00   0.99   1SG   718       ATOM   718   CD   PRO   88   6.541   27.300   6.029   1.00   0.99   1SG   719       ATOM   719   CB   PRO   88   5.634   25.440   4.787   1.00   0.99   1SG   720       ATOM   720   CG   PRO   88   6.593   26.628   4.650   1.00   0.99   1SG   721       ATOM   721   C   PRO   88   4.380   24.812   6.851   1.00   0.99   1SG   722       ATOM   722   O   PRO   88   3.878   23.730   6.557   1.00   0.99   1SG   723       ATOM   723   N   ILE   89   4.610   25.283   8.071   1.00   0.98   1SG   724       ATOM   724   CA   ILE   89   4.748   25.109   9.465   1.00   0.98   1SG   725       ATOM   725   CB   ILE   89   5.397   26.235   10.206   1.00   0.98   1SG   726       ATOM   726   CG2   ILE   89   5.277   25.891   11.699   1.00   0.98   1SG   727       ATOM   727   CG1   ILE   89   6.852   26.431   9.748   1.00   0.98   1SG   728       ATOM   728   CD1   ILE   89   7.749   25.227   10.039   1.00   0.98   1SG   729       ATOM   729   C   ILE   89   3.346   25.054   9.874   1.00   0.98   1SG   730       ATOM   730   O   ILE   89   2.731   26.066   10.188   1.00   0.98   1SG   731       ATOM   731   N   ALA   90   2.816   23.828   9.840   1.00   0.69   1SG   732       ATOM   732   CA   ALA   90   1.583   23.150   9.631   1.00   0.69   1SG   733       ATOM   733   CB   ALA   90   1.328   22.124   10.746   1.00   0.69   1SG   734       ATOM   734   C   ALA   90   0.338   23.956   9.521   1.00   0.69   1SG   735       ATOM   735   O   ALA   90   −0.721   23.409   9.815   1.00   0.69   1SG   736       ATOM   736   N   TYR   91   0.428   25.281   9.300   1.00   0.46   1SG   737       ATOM   737   CA   TYR   91   −0.776   25.924   8.840   1.00   0.46   1SG   738       ATOM   738   CB   TYR   91   −0.541   27.264   8.103   1.00   0.46   1SG   739       ATOM   739   CG   TYR   91   −0.308   28.396   9.036   1.00   0.46   1SG   740       ATOM   740   CD1   TYR   91   0.921   28.629   9.611   1.00   0.46   1SG   741       ATOM   741   CD2   TYR   91   −1.348   29.258   9.304   1.00   0.46   1SG   742       ATOM   742   CE1   TYR   91   1.090   29.687   10.476   1.00   0.46   1SG   743       ATOM   743   CE2   TYR   91   −1.184   30.317   10.164   1.00   0.46   1SG   744       ATOM   744   CZ   TYR   91   0.038   30.531   10.749   1.00   0.46   1SG   745       ATOM   745   OH   TYR   91   0.209   31.620   11.631   1.00   0.46   1SG   746       ATOM   746   C   TYR   91   −1.305   25.035   7.744   1.00   0.46   1SG   747       ATOM   747   O   TYR   91   −2.496   24.727   7.704   1.00   0.46   1SG   748       ATOM   748   N   SER   92   −0.414   24.565   6.848   1.00   0.44   1SG   749       ATOM   749   CA   SER   92   −0.820   23.684   5.785   1.00   0.44   1SG   750       ATOM   750   CB   SER   92   0.305   23.399   4.774   1.00   0.44   1SG   751       ATOM   751   OG   SER   92   1.343   22.649   5.387   1.00   0.44   1SG   752       ATOM   752   C   SER   92   −1.259   22.367   6.355   1.00   0.44   1SG   753       ATOM   753   O   SER   92   −2.234   21.775   5.895   1.00   0.44   1SG   754       ATOM   754   N   LEU   93   −0.547   21.859   7.379   1.00   0.37   1SG   755       ATOM   755   CA   LEU   93   −0.878   20.565   7.915   1.00   0.37   1SG   756       ATOM   756   CB   LEU   93   0.112   20.091   8.995   1.00   0.37   1SG   757       ATOM   757   CG   LEU   93   1.518   19.757   8.454   1.00   0.37   1SG   758       ATOM   758   CD2   LEU   93   2.414   19.188   9.566   1.00   0.37   1SG   759       ATOM   759   CD1   LEU   93   2.160   20.960   7.745   1.00   0.37   1SG   760       ATOM   760   C   LEU   93   −2.248   20.587   8.521   1.00   0.37   1SG   761       ATOM   761   O   LEU   93   −3.041   19.667   8.322   1.00   0.37   1SG   762       ATOM   762   N   VAL   94   −2.567   21.656   9.267   1.00   0.28   1SG   763       ATOM   763   CA   VAL   94   −3.814   21.761   9.965   1.00   0.28   1SG   764       ATOM   764   CB   VAL   94   −3.918   23.043   10.738   1.00   0.28   1SG   765       ATOM   765   CG1   VAL   94   −5.311   23.125   11.384   1.00   0.28   1SG   766       ATOM   766   CG2   VAL   94   −2.754   23.105   11.742   1.00   0.28   1SG   767       ATOM   767   C   VAL   94   −4.936   21.745   8.974   1.00   0.28   1SG   768       ATOM   768   O   VAL   94   −5.935   21.054   9.169   1.00   0.28   1SG   769       ATOM   769   N   VAL   95   −4.795   22.496   7.866   1.00   0.37   1SG   770       ATOM   770   CA   VAL   95   −5.878   22.574   6.928   1.00   0.37   1SG   771       ATOM   771   CB   VAL   95   −5.618   23.545   5.804   1.00   0.37   1SG   772       ATOM   772   CG1   VAL   95   −4.459   23.040   4.931   1.00   0.37   1SG   773       ATOM   773   CG2   VAL   95   −6.930   23.759   5.031   1.00   0.37   1SG   774       ATOM   774   C   VAL   95   −6.143   21.223   6.348   1.00   0.37   1SG   775       ATOM   775   O   VAL   95   −7.292   20.801   6.221   1.00   0.37   1SG   776       ATOM   776   N   HIS   96   −5.079   20.494   5.981   1.00   0.64   1SG   777       ATOM   777   CA   HIS   96   −5.288   19.210   5.385   1.00   0.64   1SG   778       ATOM   778   ND1   HIS   96   −2.715   20.280   3.369   1.00   0.64   1SG   779       ATOM   779   CG   HIS   96   −3.632   19.269   3.536   1.00   0.64   1SG   780       ATOM   780   CB   HIS   96   −3.996   18.619   4.828   1.00   0.64   1SG   781       ATOM   781   NE2   HIS   96   −3.504   19.790   1.348   1.00   0.64   1SG   782       ATOM   782   CD2   HIS   96   −4.100   18.989   2.296   1.00   0.64   1SG   783       ATOM   783   CE1   HIS   96   −2.677   20.554   2.041   1.00   0.64   1SG   784       ATOM   784   C   HIS   96   −5.869   18.295   6.404   1.00   0.64   1SG   785       ATOM   785   O   HIS   96   −6.730   17.466   6.109   1.00   0.64   1SG   786       ATOM   786   N   LYS   97   −5.397   18.431   7.648   1.00   0.82   1SG   787       ATOM   787   CA   LYS   97   −5.905   17.634   8.717   1.00   0.82   1SG   788       ATOM   788   CB   LYS   97   −5.146   17.935   10.024   1.00   0.82   1SG   789       ATOM   789   CG   LYS   97   −5.648   17.188   11.256   1.00   0.82   1SG   790       ATOM   790   CD   LYS   97   −6.985   17.711   11.774   1.00   0.82   1SG   791       ATOM   791   CE   LYS   97   −6.844   18.813   12.820   1.00   0.82   1SG   792       ATOM   792   NZ   LYS   97   −6.281   18.254   14.070   1.00   0.82   1SG   793       ATOM   793   C   LYS   97   −7.362   17.954   8.868   1.00   0.82   1SG   794       ATOM   794   O   LYS   97   −8.165   17.083   9.196   1.00   0.82   1SG   795       ATOM   795   N   ASP   98   −7.754   19.227   8.684   1.00   0.63   1SG   796       ATOM   796   CA   ASP   98   −9.152   19.527   8.810   1.00   0.63   1SG   797       ATOM   797   CB   ASP   98   −9.436   21.043   8.806   1.00   0.63   1SG   798       ATOM   798   CG   ASP   98   −10.908   21.293   9.133   1.00   0.63   1SG   799       ATOM   799   OD1   ASP   98   −11.789   20.803   8.376   1.00   0.63   1SG   800       ATOM   800   OD2   ASP   98   −11.167   21.999   10.144   1.00   0.63   1SG   801       ATOM   801   C   ASP   98   −9.918   18.931   7.669   1.00   0.63   1SG   802       ATOM   802   O   ASP   98   −10.819   18.122   7.876   1.00   0.63   1SG   803       ATOM   803   N   ALA   99   −9.535   19.281   6.424   1.00   0.55   1SG   804       ATOM   804   CA   ALA   99   −10.300   18.920   5.260   1.00   0.55   1SG   805       ATOM   805   CB   ALA   99   −9.738   19.533   3.967   1.00   0.55   1SG   806       ATOM   806   C   ALA   99   −10.316   17.452   5.051   1.00   0.55   1SG   807       ATOM   807   O   ALA   99   −11.391   16.876   4.877   1.00   0.55   1SG   808       ATOM   808   N   ILE   100   −9.105   16.860   5.116   1.00   0.80   1SG   809       ATOM   809   CA   ILE   100   −8.760   15.501   4.818   1.00   0.80   1SG   810       ATOM   810   CB   ILE   100   −7.767   14.928   5.757   1.00   0.80   1SG   811       ATOM   811   CG2   ILE   100   −8.270   15.309   7.139   1.00   0.80   1SG   812       ATOM   812   CG1   ILE   100   −7.520   13.436   5.459   1.00   0.80   1SG   813       ATOM   813   CD1   ILE   100   −6.218   12.879   6.033   1.00   0.80   1SG   814       ATOM   814   C   ILE   100   −9.932   14.624   4.639   1.00   0.80   1SG   815       ATOM   815   O   ILE   100   −10.325   13.840   5.509   1.00   0.80   1SG   816       ATOM   816   N   MET   101   −10.527   14.798   3.437   1.00   0.82   1SG   817       ATOM   817   CA   MET   101   −11.591   13.970   2.990   1.00   0.82   1SG   818       ATOM   818   CB   MET   101   −12.531   14.602   1.943   1.00   0.82   1SG   819       ATOM   819   CG   MET   101   −11.949   14.716   0.530   1.00   0.82   1SG   820       ATOM   820   SD   MET   101   −13.203   14.991   −0.760   1.00   0.82   1SG   821       ATOM   821   CE   MET   101   −13.775   16.577   −0.082   1.00   0.82   1SG   822       ATOM   822   C   MET   101   −10.909   12.827   2.333   1.00   0.82   1SG   823       ATOM   823   O   MET   101   −11.473   12.151   1.474   1.00   0.82   1SG   824       ATOM   824   N   VAL   102   −9.659   12.579   2.753   1.00   0.67   1SG   825       ATOM   825   CA   VAL   102   −9.019   11.397   2.325   1.00   0.67   1SG   826       ATOM   826   CB   VAL   102   −7.648   11.626   1.830   1.00   0.67   1SG   827       ATOM   827   CG1   VAL   102   −7.090   10.269   1.389   1.00   0.67   1SG   828       ATOM   828   CG2   VAL   102   −7.718   12.727   0.762   1.00   0.67   1SG   829       ATOM   829   C   VAL   102   −8.915   10.619   3.590   1.00   0.67   1SG   830       ATOM   830   O   VAL   102   −7.832   10.261   4.055   1.00   0.67   1SG   831       ATOM   831   N   GLU   103   −10.107   10.363   4.155   1.00   0.78   1SG   832       ATOM   832   CA   GLU   103   −10.419   9.620   5.340   1.00   0.78   1SG   833       ATOM   833   CB   GLU   103   −10.086   8.129   5.237   1.00   0.78   1SG   834       ATOM   834   CG   GLU   103   −10.957   7.401   4.219   1.00   0.78   1SG   835       ATOM   835   CD   GLU   103   −10.857   5.914   4.522   1.00   0.78   1SG   836       ATOM   836   OE1   GLU   103   −11.218   5.522   5.664   1.00   0.78   1SG   837       ATOM   837   OE2   GLU   103   −10.429   5.149   3.618   1.00   0.78   1SG   838       ATOM   838   C   GLU   103   −9.822   10.118   6.623   1.00   0.78   1SG   839       ATOM   839   O   GLU   103   −9.644   9.308   7.529   1.00   0.78   1SG   840       ATOM   840   N   ARG   104   −9.513   11.419   6.802   1.00   0.85   1SG   841       ATOM   841   CA   ARG   104   −9.134   11.740   8.154   1.00   0.85   1SG   842       ATOM   842   CB   ARG   104   −7.955   12.698   8.381   1.00   0.85   1SG   843       ATOM   843   CG   ARG   104   −7.408   12.765   9.814   1.00   0.85   1SG   844       ATOM   844   CD   ARG   104   −7.957   13.885   10.702   1.00   0.85   1SG   845       ATOM   845   NE   ARG   104   −7.272   13.769   12.033   1.00   0.85   1SG   846       ATOM   846   CZ   ARG   104   −7.562   14.612   13.075   1.00   0.85   1SG   847       ATOM   847   NH1   ARG   104   −8.491   15.598   12.949   1.00   0.85   1SG   848       ATOM   848   NH2   ARG   104   −6.933   14.487   14.279   1.00   0.85   1SG   849       ATOM   849   C   ARG   104   −10.345   12.353   8.745   1.00   0.85   1SG   850       ATOM   850   O   ARG   104   −11.356   11.667   8.876   1.00   0.85   1SG   851       ATOM   851   N   LEU   105   −10.311   13.646   9.131   1.00   0.64   1SG   852       ATOM   852   CA   LEU   105   −11.537   14.070   9.739   1.00   0.64   1SG   853       ATOM   853   CB   LEU   105   −11.548   15.439   10.431   1.00   0.64   1SG   854       ATOM   854   CG   LEU   105   −11.098   15.330   11.886   1.00   0.64   1SG   855       ATOM   855   CD2   LEU   105   −11.848   14.212   12.627   1.00   0.64   1SG   856       ATOM   856   CD1   LEU   105   −11.172   16.684   12.599   1.00   0.64   1SG   857       ATOM   857   C   LEU   105   −12.701   14.064   8.813   1.00   0.64   1SG   858       ATOM   858   O   LEU   105   −13.636   13.293   9.015   1.00   0.64   1SG   859       ATOM   859   N   ILE   106   −12.685   14.893   7.757   1.00   0.51   1SG   860       ATOM   860   CA   ILE   106   −13.891   14.953   6.986   1.00   0.51   1SG   861       ATOM   861   CB   ILE   106   −13.909   16.026   5.936   1.00   0.51   1SG   862       ATOM   862   CG2   ILE   106   −14.770   15.530   4.762   1.00   0.51   1SG   863       ATOM   863   CG1   ILE   106   −14.392   17.352   6.553   1.00   0.51   1SG   864       ATOM   864   CD1   ILE   106   −13.534   17.878   7.696   1.00   0.51   1SG   865       ATOM   865   C   ILE   106   −14.246   13.664   6.327   1.00   0.51   1SG   866       ATOM   866   O   ILE   106   −15.365   13.185   6.505   1.00   0.51   1SG   867       ATOM   867   N   HIS   107   −13.326   13.047   5.567   1.00   0.42   1SG   868       ATOM   868   CA   HIS   107   −13.807   11.895   4.869   1.00   0.42   1SG   869       ATOM   869   ND1   HIS   107   −14.241   10.581   1.909   1.00   0.42   1SG   870       ATOM   870   CG   HIS   107   −13.340   10.282   2.910   1.00   0.42   1SG   871       ATOM   871   CB   HIS   107   −12.801   11.277   3.899   1.00   0.42   1SG   872       ATOM   872   NE2   HIS   107   −13.744   8.425   1.686   1.00   0.42   1SG   873       ATOM   873   CD2   HIS   107   −13.047   8.960   2.755   1.00   0.42   1SG   874       ATOM   874   CE1   HIS   107   −14.447   9.437   1.208   1.00   0.42   1SG   875       ATOM   875   C   HIS   107   −14.136   10.826   5.843   1.00   0.42   1SG   876       ATOM   876   O   HIS   107   −15.243   10.287   5.821   1.00   0.42   1SG   877       ATOM   877   N   ALA   108   −13.198   10.529   6.761   1.00   0.37   1SG   878       ATOM   878   CA   ALA   108   −13.413   9.402   7.614   1.00   0.37   1SG   879       ATOM   879   CB   ALA   108   −12.226   9.078   8.535   1.00   0.37   1SG   880       ATOM   880   C   ALA   108   −14.596   9.626   8.492   1.00   0.37   1SG   881       ATOM   881   O   ALA   108   −15.509   8.805   8.532   1.00   0.37   1SG   882       ATOM   882   N   ILE   109   −14.607   10.750   9.232   1.00   0.74   1SG   883       ATOM   883   CA   ILE   109   −15.668   10.969   10.173   1.00   0.74   1SG   884       ATOM   884   CB   ILE   109   −15.332   11.977   11.226   1.00   0.74   1SG   885       ATOM   885   CG2   ILE   109   −16.580   12.177   12.099   1.00   0.74   1SG   886       ATOM   886   CG1   ILE   109   −14.094   11.523   12.026   1.00   0.74   1SG   887       ATOM   887   CD1   ILE   109   −14.277   10.201   12.767   1.00   0.74   1SG   888       ATOM   888   C   ILE   109   −16.963   11.371   9.530   1.00   0.74   1SG   889       ATOM   889   O   ILE   109   −18.023   10.895   9.933   1.00   0.74   1SG   890       ATOM   890   N   TYR   110   −16.958   12.255   8.516   1.00   1.09   1SG   891       ATOM   891   CA   TYR   110   −18.269   12.618   8.090   1.00   1.09   1SG   892       ATOM   892   CB   TYR   110   −18.641   14.069   8.435   1.00   1.09   1SG   893       ATOM   893   CG   TYR   110   −20.114   14.030   8.632   1.00   1.09   1SG   894       ATOM   894   CD1   TYR   110   −20.596   13.581   9.844   1.00   1.09   1SG   895       ATOM   895   CD2   TYR   110   −21.022   14.400   7.660   1.00   1.09   1SG   896       ATOM   896   CE1   TYR   110   −21.940   13.507   10.108   1.00   1.09   1SG   897       ATOM   897   CE2   TYR   110   −22.376   14.332   7.916   1.00   1.09   1SG   898       ATOM   898   CZ   TYR   110   −22.833   13.885   9.134   1.00   1.09   1SG   899       ATOM   899   OH   TYR   110   −24.225   13.818   9.377   1.00   1.09   1SG   900       ATOM   900   C   TYR   110   −18.314   12.439   6.612   1.00   1.09   1SG   901       ATOM   901   O   TYR   110   −18.111   13.387   5.855   1.00   1.09   1SG   902       ATOM   902   N   ASN   111   −18.568   11.177   6.188   1.00   1.03   1SG   903       ATOM   903   CA   ASN   111   −18.704   10.686   4.834   1.00   1.03   1SG   904       ATOM   904   CB   ASN   111   −17.641   11.111   3.827   1.00   1.03   1SG   905       ATOM   905   CG   ASN   111   −17.997   12.471   3.256   1.00   1.03   1SG   906       ATOM   906   OD1   ASN   111   −17.047   11.685   3.301   1.00   1.03   1SG   907       ATOM   907   ND2   ASN   111   −19.305   12.496   3.650   1.00   1.03   1SG   908       ATOM   908   C   ASN   111   −18.611   9.204   4.967   1.00   1.03   1SG   909       ATOM   909   O   ASN   111   −19.629   8.523   4.953   1.00   1.03   1SG   910       ATOM   910   N   GLN   112   −17.387   8.669   5.143   1.00   0.85   1SG   911       ATOM   911   CA   GLN   112   −17.219   7.269   5.393   1.00   0.85   1SG   912       ATOM   912   CB   GLN   112   −15.761   6.897   5.685   1.00   0.85   1SG   913       ATOM   913   CG   GLN   112   −14.904   6.981   4.436   1.00   0.85   1SG   914       ATOM   914   CD   GLN   112   −15.473   5.931   3.502   1.00   0.85   1SG   915       ATOM   915   OE1   GLN   112   −15.987   6.279   2.442   1.00   0.85   1SG   916       ATOM   916   NE2   GLN   112   −15.393   4.631   3.900   1.00   0.85   1SG   917       ATOM   917   C   GLN   112   −17.968   7.054   6.657   1.00   0.85   1SG   918       ATOM   918   O   GLN   112   −18.612   6.032   6.891   1.00   0.85   1SG   919       ATOM   919   N   HIS   113   −17.900   8.095   7.490   1.00   0.63   1SG   920       ATOM   920   CA   HIS   113   −18.571   8.164   8.745   1.00   0.63   1SG   921       ATOM   921   ND1   HIS   113   −21.170   7.160   6.629   1.00   0.63   1SG   922       ATOM   922   CG   HIS   113   −20.935   7.363   7.973   1.00   0.63   1SG   923       ATOM   923   CB   HIS   113   −20.090   8.451   8.581   1.00   0.63   1SG   924       ATOM   924   NE2   HIS   113   −22.302   5.585   7.714   1.00   0.63   1SG   925       ATOM   925   CD2   HIS   113   −21.637   6.394   8.617   1.00   0.63   1SG   926       ATOM   926   CE1   HIS   113   −21.995   6.085   6.533   1.00   0.63   1SG   927       ATOM   927   C   HIS   113   −18.278   6.967   9.605   1.00   0.63   1SG   928       ATOM   928   O   HIS   113   −19.137   6.112   9.818   1.00   0.63   1SG   929       ATOM   929   N   ASN   114   −17.022   6.845   10.099   1.00   0.46   1SG   930       ATOM   930   CA   ASN   114   −16.754   5.754   10.988   1.00   0.46   1SG   931       ATOM   931   CB   ASN   114   −15.546   4.897   10.603   1.00   0.46   1SG   932       ATOM   932   CG   ASN   114   −16.055   3.964   9.509   1.00   0.46   1SG   933       ATOM   933   OD1   ASN   114   −15.606   3.971   8.365   1.00   0.46   1SG   934       ATOM   934   ND2   ASN   114   −17.049   3.117   9.884   1.00   0.46   1SG   935       ATOM   935   C   ASN   114   −16.602   6.289   12.373   1.00   0.46   1SG   936       ATOM   936   O   ASN   114   −16.357   7.477   12.565   1.00   0.46   1SG   937       ATOM   937   N   ILE   115   −16.779   5.402   13.373   1.00   0.42   1SG   938       ATOM   938   CA   ILE   115   −16.796   5.737   14.774   1.00   0.42   1SG   939       ATOM   939   CB   ILE   115   −17.295   4.620   15.643   1.00   0.42   1SG   940       ATOM   940   CG2   ILE   115   −18.765   4.356   15.281   1.00   0.42   1SG   941       ATOM   941   CG1   ILE   115   −16.395   3.376   15.542   1.00   0.42   1SG   942       ATOM   942   CD1   ILE   115   −16.745   2.300   16.572   1.00   0.42   1SG   943       ATOM   943   C   ILE   115   −15.466   6.179   15.308   1.00   0.42   1SG   944       ATOM   944   O   ILE   115   −15.416   7.036   16.187   1.00   0.42   1SG   945       ATOM   945   N   TYR   116   −14.343   5.598   14.851   1.00   0.29   1SG   946       ATOM   946   CA   TYR   116   −13.101   6.027   15.442   1.00   0.29   1SG   947       ATOM   947   CB   TYR   116   −12.551   5.071   16.534   1.00   0.29   1SG   948       ATOM   948   CG   TYR   116   −13.373   5.117   17.780   1.00   0.29   1SG   949       ATOM   949   CD1   TYR   116   −14.565   4.433   17.871   1.00   0.29   1SG   950       ATOM   950   CD2   TYR   116   −12.945   5.835   18.882   1.00   0.29   1SG   951       ATOM   951   CE1   TYR   116   −15.315   4.461   19.025   1.00   0.29   1SG   952       ATOM   952   CE2   TYR   116   −13.681   5.872   20.043   1.00   0.29   1SG   953       ATOM   953   CZ   TYR   116   −14.872   5.184   20.107   1.00   0.29   1SG   954       ATOM   954   OH   TYR   116   −15.646   5.204   21.288   1.00   0.29   1SG   955       ATOM   955   C   TYR   116   −12.057   6.071   14.367   1.00   0.29   1SG   956       ATOM   956   O   TYR   116   −12.300   5.630   13.245   1.00   0.29   1SG   957       ATOM   957   N   CYS   117   −10.870   6.640   14.689   1.00   0.18   1SG   958       ATOM   958   CA   CYS   117   −9.802   6.705   13.726   1.00   0.18   1SG   959       ATOM   959   CB   CYS   117   −9.883   7.9391   2.804   1.00   0.18   1SG   960       ATOM   960   SG   CYS   117   −11.387   7.977   11.774   1.00   0.18   1SG   961       ATOM   961   C   CYS   117   −8.479   6.777   14.445   1.00   0.18   1SG   962       ATOM   962   O   CYS   117   −8.374   7.292   15.558   1.00   0.18   1SG   963       ATOM   963   N   ILE   118   −7.422   6.237   13.806   1.00   0.28   1SG   964       ATOM   964   CA   ILE   118   −6.077   6.329   14.318   1.00   0.28   1SG   965       ATOM   965   CB   ILE   118   −5.393   4.987   14.296   1.00   0.28   1SG   966       ATOM   966   CG2   ILE   118   −3.977   5.142   14.861   1.00   0.28   1SG   967       ATOM   967   CG1   ILE   118   −6.210   3.964   15.085   1.00   0.28   1SG   968       ATOM   968   CD1   ILE   118   −5.782   2.520   14.827   1.00   0.28   1SG   969       ATOM   969   C   ILE   118   −5.395   7.165   13.290   1.00   0.28   1SG   970       ATOM   970   O   ILE   118   −5.282   6.750   12.138   1.00   0.28   1SG   971       ATOM   971   N   HIS   119   −4.887   8.358   13.653   1.00   0.50   1SG   972       ATOM   972   CA   HIS   119   −4.541   9.200   12.545   1.00   0.50   1SG   973       ATOM   973   ND1   HIS   119   −7.323   10.282   11.221   1.00   0.50   1SG   974       ATOM   974   CG   HIS   119   −6.722   10.533   12.431   1.00   0.50   1SG   975       ATOM   975   CB   HIS   119   −5.236   10.569   12.618   1.00   0.50   1SG   976       ATOM   976   NE2   HIS   119   −8.963   10.653   12.669   1.00   0.50   1SG   977       ATOM   977   CD2   HIS   119   −7.741   10.755   13.308   1.00   0.50   1SG   978       ATOM   978   CE1   HIS   119   −8.660   10.367   11.417   1.00   0.50   1SG   979       ATOM   979   C   HIS   119   −3.092   9.517   12.404   1.00   0.50   1SG   980       ATOM   980   O   HIS   119   −2.514   10.104   13.300   1.00   0.50   1SG   981       ATOM   981   N   TYR   120   −2.468   9.117   11.283   1.00   0.75   1SG   982       ATOM   982   CA   TYR   120   −1.151   9.560   10.913   1.00   0.75   1SG   983       ATOM   983   CB   TYR   120   −0.192   10.192   11.924   1.00   0.75   1SG   984       ATOM   984   CG   TYR   120   −0.551   11.634   12.093   1.00   0.75   1SG   985       ATOM   985   CD1   TYR   120   −0.574   12.454   10.989   1.00   0.75   1SG   986       ATOM   986   CD2   TYR   120   −0.792   12.212   13.322   1.00   0.75   1SG   987       ATOM   987   CE1   TYR   120   −0.880   13.791   11.099   1.00   0.75   1SG   988       ATOM   988   CE2   TYR   120   −1.108   13.549   13.450   1.00   0.75   1SG   989       ATOM   989   CZ   TYR   120   −1.162   14.340   12.323   1.00   0.75   1SG   990       ATOM   990   OH   TYR   120   −1.473   15.710   12.400   1.00   0.75   1SG   991       ATOM   991   C   TYR   120   −0.367   8.641   10.059   1.00   0.75   1SG   992       ATOM   992   O   TYR   120   −0.848   7.689   9.456   1.00   0.75   1SG   993       ATOM   993   N   ASP   121   0.911   9.017   9.946   1.00   1.06   1SG   994       ATOM   994   CA   ASP   121   1.849   8.338   9.132   1.00   1.06   1SG   995       ATOM   995   CB   ASP   121   1.306   7.982   7.731   1.00   1.06   1SG   996       ATOM   996   CG   ASP   121   2.119   6.833   7.139   1.00   1.06   1SG   997       ATOM   997   OD1   ASP   121   2.635   5.999   7.931   1.00   1.06   1SG   998       ATOM   998   OD2   ASP   121   2.233   6.772   5.884   1.00   1.06   1SG   999       ATOM   999   C   ASP   121   2.898   9.338   8.961   1.00   1.06   1SG   1000       ATOM   1000   O   ASP   121   3.147   10.084   9.902   1.00   1.06   1SG   1001       ATOM   1001   N   ARG   122   3.518   9.374   7.769   1.00   1.27   1SG   1002       ATOM   1002   CA   ARG   122   4.511   10.375   7.560   1.00   1.27   1SG   1003       ATOM   1003   CB   ARG   122   4.010   11.786   7.945   1.00   1.27   1SG   1004       ATOM   1004   CG   ARG   122   5.101   12.831   8.209   1.00   1.27   1SG   1005       ATOM   1005   CD   ARG   122   4.550   14.147   8.766   1.00   1.27   1SG   1006       ATOM   1006   NE   ARG   122   5.633   14.870   9.501   1.00   1.27   1SG   1007       ATOM   1007   CZ   ARG   122   6.528   15.681   8.859   1.00   1.27   1SG   1008       ATOM   1008   NH1   ARG   122   6.537   15.757   7.496   1.00   1.27   1SG   1009       ATOM   1009   NH2   ARG   122   7.433   16.405   9.581   1.00   1.27   1SG   1010       ATOM   1010   C   ARG   122   5.728   10.082   8.380   1.00   1.27   1SG   1011       ATOM   1011   O   ARG   122   6.708   9.524   7.907   1.00   1.27   1SG   1012       ATOM   1012   N   LYS   123   5.707   10.483   9.655   1.00   1.09   1SG   1013       ATOM   1013   CA   LYS   123   6.852   10.432   10.510   1.00   1.09   1SG   1014       ATOM   1014   CB   LYS   123   6.738   11.377   11.713   1.00   1.09   1SG   1015       ATOM   1015   CG   LYS   123   5.545   11.112   12.623   1.00   1.09   1SG   1016       ATOM   1016   CD   LYS   123   5.592   11.969   13.889   1.00   1.09   1SG   1017       ATOM   1017   CE   LYS   123   5.414   13.466   13.621   1.00   1.09   1SG   1018       ATOM   1018   NZ   LYS   123   3.986   13.782   13.386   1.00   1.09   1SG   1019       ATOM   1019   C   LYS   123   7.295   9.069   10.973   1.00   1.09   1SG   1020       ATOM   1020   O   LYS   123   8.436   8.973   11.414   1.00   1.09   1SG   1021       ATOM   1021   N   ALA   124   6.451   8.007   10.978   1.00   0.85   1SG   1022       ATOM   1022   CA   ALA   124   6.965   6.754   11.507   1.00   0.85   1SG   1023       ATOM   1023   CB   ALA   124   6.013   6.055   12.494   1.00   0.85   1SG   1024       ATOM   1024   C   ALA   124   7.239   5.769   10.399   1.00   0.85   1SG   1025       ATOM   1025   O   ALA   124   6.321   5.100   9.930   1.00   0.85   1SG   1026       ATOM   1026   N   PRO   125   8.514   5.562   10.102   1.00   0.92   1SG   1027       ATOM   1027   CA   PRO   125   8.965   4.789   8.962   1.00   0.92   1SG   1028       ATOM   1028   CD   PRO   125   9.488   6.590   10.433   1.00   0.92   1SG   1029       ATOM   1029   CB   PRO   125   10.410   5.207   8.697   1.00   0.92   1SG   1030       ATOM   1030   CG   PRO   125   10.496   6.618   9.285   1.00   0.92   1SG   1031       ATOM   1031   C   PRO   125   8.823   3.299   8.909   1.00   0.92   1SG   1032       ATOM   1032   O   PRO   125   8.272   2.674   9.815   1.00   0.92   1SG   1033       ATOM   1033   N   ASP   126   9.382   2.759   7.805   1.00   0.78   1SG   1034       ATOM   1034   CA   ASP   126   9.370   1.429   7.265   1.00   0.78   1SG   1035       ATOM   1035   CB   ASP   126   10.099   1.396   5.908   1.00   0.78   1SG   1036       ATOM   1036   CG   ASP   126   10.007   0.017   5.263   1.00   0.78   1SG   1037       ATOM   1037   OD1   ASP   126   9.333   −0.883   5.830   1.00   0.78   1SG   1038       ATOM   1038   OD2   ASP   126   10.623   −0.151   4.177   1.00   0.78   1SG   1039       ATOM   1039   C   ASP   126   10.039   0.421   8.140   1.00   0.78   1SG   1040       ATOM   1040   O   ASP   126   9.469   −0.648   8.355   1.00   0.78   1SG   1041       ATOM   1041   N   THR   127   11.251   0.722   8.662   1.00   0.40   1SG   1042       ATOM   1042   CA   THR   127   12.024   −0.259   9.383   1.00   0.40   1SG   1043       ATOM   1043   CB   THR   127   13.254   0.323   10.017   1.00   0.40   1SG   1044       ATOM   1044   OG1   THR   127   14.084   0.908   9.022   1.00   0.40   1SG   1045       ATOM   1045   CG2   THR   127   14.019   −0.799   10.745   1.00   0.40   1SG   1046       ATOM   1046   C   THR   127   11.175   −0.845   10.458   1.00   0.40   1SG   1047       ATOM   1047   O   THR   127   10.777   −2.006   10.377   1.00   0.40   1SG   1048       ATOM   1048   N   PHE   128   10.847   −0.049   11.484   1.00   0.43   1SG   1049       ATOM   1049   CA   PHE   128   9.939   −0.548   12.464   1.00   0.43   1SG   1050       ATOM   1050   CB   PHE   128   10.617   −1.358   13.588   1.00   0.43   1SG   1051       ATOM   1051   CG   PHE   128   11.189   −2.612   13.016   1.00   0.43   1SG   1052       ATOM   1052   CD1   PHE   128   12.446   −2.616   12.455   1.00   0.43   1SG   1053       ATOM   1053   CD2   PHE   128   10.467   −3.783   13.028   1.00   0.43   1SG   1054       ATOM   1054   CE1   PHE   128   12.974   −3.769   11.922   1.00   0.43   1SG   1055       ATOM   1055   CE2   PHE   128   10.990   −4.940   12.498   1.00   0.43   1SG   1056       ATOM   1056   CZ   PHE   128   12.246   −4.934   11.943   1.00   0.43   1SG   1057       ATOM   1057   C   PHE   128   9.359   0.654   13.112   1.00   0.43   1SG   1058       ATOM   1058   O   PHE   128   9.627   0.905   14.287   1.00   0.43   1SG   1059       ATOM   1059   N   LYS   129   8.553   1.453   12.384   1.00   0.58   1SG   1060       ATOM   1060   CA   LYS   129   8.070   2.556   13.137   1.00   0.58   1SG   1061       ATOM   1061   CB   LYS   129   8.221   3.883   12.412   1.00   0.58   1SG   1062       ATOM   1062   CG   LYS   129   9.707   4.229   12.288   1.00   0.58   1SG   1063       ATOM   1063   CD   LYS   129   10.471   3.303   11.335   1.00   0.58   1SG   1064       ATOM   1064   CE   LYS   129   11.990   3.383   11.458   1.00   0.58   1SG   1065       ATOM   1065   NZ   LYS   129   12.614   3.155   10.135   1.00   0.58   1SG   1066       ATOM   1066   C   LYS   129   6.679   2.287   13.581   1.00   0.58   1SG   1067       ATOM   1067   O   LYS   129   5.975   3.181   14.042   1.00   0.58   1SG   1068       ATOM   1068   N   VAL   130   6.281   1.008   13.501   1.00   0.37   1SG   1069       ATOM   1069   CA   VAL   130   5.059   0.526   14.068   1.00   0.37   1SG   1070       ATOM   1070   CB   VAL   130   4.017   0.124   13.066   1.00   0.37   1SG   1071       ATOM   1071   CG1   VAL   130   2.907   −0.632   13.813   1.00   0.37   1SG   1072       ATOM   1072   CG2   VAL   130   3.494   1.390   12.368   1.00   0.37   1SG   1073       ATOM   1073   C   VAL   130   5.496   −0.718   14.768   1.00   0.37   1SG   1074       ATOM   1074   O   VAL   130   6.210   −1.532   14.185   1.00   0.37   1SG   1075       ATOM   1075   N   ALA   131   5.105   −0.893   16.043   1.00   0.16   1SG   1076       ATOM   1076   CA   ALA   131   5.552   −2.049   16.768   1.00   0.16   1SG   1077       ATOM   1077   CB   ALA   131   5.355   −1.949   18.288   1.00   0.16   1SG   1078       ATOM   1078   C   ALA   131   4.823   −3.266   16.280   1.00   0.16   1SG   1079       ATOM   1079   O   ALA   131   3.724   −3.174   15.734   1.00   0.16   1SG   1080       ATOM   1080   N   MET   132   5.462   −4.445   16.453   1.00   0.28   1SG   1081       ATOM   1081   CA   MET   132   4.947   −5.723   16.035   1.00   0.28   1SG   1082       ATOM   1082   CB   MET   132   5.984   −6.860   16.078   1.00   0.28   1SG   1083       ATOM   1083   CG   MET   132   7.054   −6.722   14.990   1.00   0.28   1SG   1084       ATOM   1084   SD   MET   132   8.084   −8.197   14.722   1.00   0.28   1SG   1085       ATOM   1085   CE   MET   132   9.156   −7.927   16.162   1.00   0.28   1SG   1086       ATOM   1086   C   MET   132   3.762   −6.124   16.851   1.00   0.28   1SG   1087       ATOM   1087   O   MET   132   2.807   −6.692   16.322   1.00   0.28   1SG   1088       ATOM   1088   N   ASN   133   3.757   −5.783   18.159   1.00   0.53   1SG   1089       ATOM   1089   CA   ASN   133   2.676   −6.104   19.057   1.00   0.53   1SG   1090       ATOM   1090   CB   ASN   133   2.920   −5.633   20.504   1.00   0.53   1SG   1091       ATOM   1091   CG   ASN   133   3.116   −4.126   20.527   1.00   0.53   1SG   1092       ATOM   1092   OD1   ASN   133   3.461   −3.506   19.523   1.00   0.53   1SG   1093       ATOM   1093   ND2   ASN   133   2.913   −3.516   21.725   1.00   0.53   1SG   1094       ATOM   1094   C   ASN   133   1.484   −5.445   18.497   1.00   0.53   1SG   1095       ATOM   1095   O   ASN   133   0.338   −5.772   18.803   1.00   0.53   1SG   1096       ATOM   1096   N   ASN   134   1.769   −4.398   17.730   1.00   0.72   1SG   1097       ATOM   1097   CA   ASN   134   0.790   −3.811   16.915   1.00   0.72   1SG   1098       ATOM   1098   CB   ASN   134   −0.256   −4.783   16.329   1.00   0.72   1SG   1099       ATOM   1099   CG   ASN   134   0.445   −5.681   15.314   1.00   0.72   1SG   1100       ATOM   1100   OD1   ASN   134   1.439   −5.289   14.704   1.00   0.72   1SG   1101       ATOM   1101   ND2   ASN   134   −0.089   −6.918   15.123   1.00   0.72   1SG   1102       ATOM   1102   C   ASN   134   0.128   −2.777   17.695   1.00   0.72   1SG   1103       ATOM   1103   O   ASN   134   −0.275   −2.944   18.845   1.00   0.72   1SG   1104       ATOM   1104   N   LEU   135   0.069   −1.645   17.018   1.00   0.68   1SG   1105       ATOM   1105   CA   LEU   135   −0.645   −0.501   17.411   1.00   0.68   1SG   1106       ATOM   1106   CB   LEU   135   −0.505   0.542   16.281   1.00   0.68   1SG   1107       ATOM   1107   CG   LEU   135   −1.429   1.773   16.249   1.00   0.68   13G   1108       ATOM   1108   CD2   LEU   135   −2.903   1.401   16.011   1.00   0.68   1SG   1109       ATOM   1109   CD1   LEU   135   −0.958   2.722   15.136   1.00   0.68   1SG   1110       ATOM   1110   C   LEU   135   −2.040   −1.001   17.461   1.00   0.68   1SG   1111       ATOM   1111   O   LEU   135   −2.819   −0.653   18.346   1.00   0.68   1SG   1112       ATOM   1112   N   ALA   136   −2.358   −1.882   16.496   1.00   0.41   1SG   1113       ATOM   1113   CA   ALA   136   −3.677   −2.413   16.333   1.00   0.41   1SG   1114       ATOM   1114   CB   ALA   136   −3.795   −3.346   15.111   1.00   0.41   1SG   1115       ATOM   1115   C   ALA   136   −4.128   −3.206   17.521   1.00   0.41   1SG   1116       ATOM   1116   O   ALA   136   −5.229   −2.990   18.026   1.00   0.41   1SG   1117       ATOM   1117   N   LYS   137   −3.303   −4.150   18.008   1.00   0.36   1SG   1118       ATOM   1118   CA   LYS   137   −3.782   −4.997   19.059   1.00   0.36   1SG   1119       ATOM   1119   CB   LYS   137   −2.854   −6.200   19.301   1.00   0.36   1SG   1120       ATOM   1120   CG   LYS   137   −3.543   −7.403   19.953   1.00   0.36   1SG   1121       ATOM   1121   CD   LYS   137   −2.841   −8.739   19.674   1.00   0.36   1SG   1122       ATOM   1122   CE   LYS   137   −3.170   −9.305   18.282   1.00   0.36   1SG   1123       ATOM   1123   NZ   LYS   137   −2.288   −10.459   17.969   1.00   0.36   1SG   1124       ATOM   1124   C   LYS   137   −3.949   −4.164   20.285   1.00   0.36   1SG   1125       ATOM   1125   O   LYS   137   −4.897   −4.338   21.046   1.00   0.36   1SG   1126       ATOM   1126   N   CYS   138   −3.016   −3.226   20.514   1.00   0.51   1SG   1127       ATOM   1127   CA   CYS   138   −3.110   −2.371   21.660   1.00   0.51   1SG   1128       ATOM   1128   CB   CYS   138   −1.848   −1.518   21.823   1.00   0.51   1SG   1129       ATOM   1129   SG   CYS   138   −0.363   −2.539   22.079   1.00   0.51   1SG   1130       ATOM   1130   C   CYS   138   −4.311   −1.476   21.525   1.00   0.51   1SG   1131       ATOM   1131   O   CYS   138   −5.079   −1.310   22.474   1.00   0.51   1SG   1132       ATOM   1132   N   PHE   139   −4.520   −0.888   20.332   1.00   0.47   1SG   1133       ATOM   1133   CA   PHE   139   −5.651   −0.021   20.174   1.00   0.47   1SG   1134       ATOM   1134   CB   PHE   139   −5.655   0.821   18.881   1.00   0.47   1SG   1135       ATOM   1135   CG   PHE   139   −4.870   2.066   19.146   1.00   0.47   1SG   1136       ATOM   1136   CD1   PHE   139   −5.485   3.127   19.772   1.00   0.47   1SG   1137       ATOM   1137   CD2   PHE   139   −3.554   2.206   18.769   1.00   0.47   1SG   1138       ATOM   1138   CE1   PHE   139   −4.808   4.295   20.033   1.00   0.47   1SG   1139       ATOM   1139   CE2   PHE   139   −2.870   3.374   19.028   1.00   0.47   1SG   1140       ATOM   1140   CZ   PHE   139   −3.491   4.423   19.663   1.00   0.47   1SG   1141       ATOM   1141   C   PHE   139   −6.925   −0.806   20.262   1.00   0.47   1SG   1142       ATOM   1142   O   PHE   139   −7.947   −0.283   20.705   1.00   0.47   1SG   1143       ATOM   1143   N   SER   140   −6.911   −2.083   19.829   1.00   0.33   1SG   1144       ATOM   1144   CA   SER   140   −8.131   −2.839   19.788   1.00   0.33   1SG   1145       ATOM   1145   CB   SER   140   −7.973   −4.246   19.165   1.00   0.33   1SG   1146       ATOM   1146   OG   SER   140   −7.467   −5.159   20.124   1.00   0.33   1SG   1147       ATOM   1147   C   SER   140   −8.717   −3.056   21.153   1.00   0.33   1SG   1148       ATOM   1148   O   SER   140   −9.925   −2.904   21.332   1.00   0.33   1SG   1149       ATOM   1149   N   ASN   141   −7.903   −3.472   22.149   1.00   0.45   1SG   1150       ATOM   1150   CA   ASN   141   −8.495   −3.697   23.440   1.00   0.45   1SG   1151       ATOM   1151   CB   ASN   141   −7.911   −4.819   24.311   1.00   0.45   1SG   1152       ATOM   1152   CG   ASN   141   −8.829   −5.987   23.960   1.00   0.45   1SG   1153       ATOM   1153   OD1   ASN   141   −8.535   −6.881   23.172   1.00   0.45   1SG   1154       ATOM   1154   ND2   ASN   141   −10.054   −5.947   24.544   1.00   0.45   1SG   1155       ATOM   1155   C   ASN   141   −8.742   −2.474   24.241   1.00   0.45   1SG   1156       ATOM   1156   O   ASN   141   −9.631   −2.486   25.094   1.00   0.45   1SG   1157       ATOM   1157   N   ILE   142   −7.946   −1.409   24.038   1.00   0.75   1SG   1158       ATOM   1158   CA   ILE   142   −8.111   −0.214   24.806   1.00   0.75   1SG   1159       ATOM   1159   CB   ILE   142   −6.847   0.606   25.003   1.00   0.75   1SG   1160       ATOM   1160   CG2   ILE   142   −6.479   1.358   23.721   1.00   0.75   1SG   1161       ATOM   1161   CG1   ILE   142   −7.064   1.520   26.219   1.00   0.75   1SG   1162       ATOM   1162   CD1   ILE   142   −7.416   0.711   27.473   1.00   0.75   1SG   1163       ATOM   1163   C   ILE   142   −9.291   0.627   24.379   1.00   0.75   1SG   1164       ATOM   1164   O   ILE   142   −9.797   1.421   25.174   1.00   0.75   1SG   1165       ATOM   1165   N   PHE   143   −9.747   0.490   23.118   1.00   0.70   1SG   1166       ATOM   1166   CA   PHE   143   −10.727   1.383   22.564   1.00   0.70   1SG   1167       ATOM   1167   CB   PHE   143   −11.281   1.101   21.130   1.00   0.70   1SG   1168       ATOM   1168   CG   PHE   143   −12.568   0.323   21.156   1.00   0.70   1SG   1169       ATOM   1169   CD1   PHE   143   −12.596   −1.045   21.163   1.00   0.70   1SG   1170       ATOM   1170   CD2   PHE   143   −13.772   1.006   21.161   1.00   0.70   1SG   1171       ATOM   1171   CE1   PHE   143   −13.799   −1.712   21.188   1.00   0.70   1SG   1172       ATOM   1172   CE2   PHE   143   −14.977   0.346   21.192   1.00   0.70   1SG   1173       ATOM   1173   CZ   PHE   143   −14.990   −1.027   21.205   1.00   0.70   1SG   1174       ATOM   1174   C   PHE   143   −11.930   1.284   23.446   1.00   0.70   1SG   1175       ATOM   1175   O   PHE   143   −12.604   2.279   23.708   1.00   0.70   1SG   1176       ATOM   1176   N   ILE   144   −12.220   0.071   23.953   1.00   0.30   1SG   1177       ATOM   1177   CA   ILE   144   −13.363   −0.096   24.797   1.00   0.30   1SG   1178       ATOM   1178   CB   ILE   144   −13.546   −1.505   25.286   1.00   0.30   1SG   1179       ATOM   1179   CG2   ILE   144   −14.567   −1.484   26.431   1.00   0.30   1SG   1180       ATOM   1180   CG1   ILE   144   −13.946   −2.431   24.120   1.00   0.30   1SG   1181       ATOM   1181   CD1   ILE   144   −14.069   −3.907   24.501   1.00   0.30   1SG   1182       ATOM   1182   C   ILE   144   −13.202   0.788   25.995   1.00   0.30   1SG   1183       ATOM   1183   O   ILE   144   −14.174   1.376   26.465   1.00   0.30   1SG   1184       ATOM   1184   N   ALA   145   −11.973   0.902   26.535   1.00   0.09   1SG   1185       ATOM   1185   CA   ALA   145   −11.757   1.722   27.692   1.00   0.09   1SG   1186       ATOM   1186   CB   ALA   145   −10.312   1.659   28.224   1.00   0.09   1SG   1187       ATOM   1187   C   ALA   145   −12.043   3.148   27.335   1.00   0.09   1SG   1188       ATOM   1188   O   ALA   145   −12.677   3.866   28.105   1.00   0.09   1SG   1189       ATOM   1189   N   SER   146   −11.596   3.600   26.149   1.00   0.32   1SG   1190       ATOM   1190   CA   SER   146   −11.819   4.970   25.778   1.00   0.32   1SG   1191       ATOM   1191   CB   SER   146   −11.208   5.351   24.414   1.00   0.32   1SG   1192       ATOM   1192   OG   SER   146   −11.922   4.741   23.352   1.00   0.32   1SG   1193       ATOM   1193   C   SER   146   −13.291   5.171   25.667   1.00   0.32   1SG   1194       ATOM   1194   O   SER   146   −13.831   6.196   26.082   1.00   0.32   1SG   1195       ATOM   1195   N   LYS   147   −13.975   4.166   25.104   1.00   0.74   1SG   1196       ATOM   1196   CA   LYS   147   −15.376   4.233   24.848   1.00   0.74   1SG   1197       ATOM   1197   CB   LYS   147   −15.829   2.898   24.227   1.00   0.74   1SG   1198       ATOM   1198   CG   LYS   147   −17.122   2.903   23.416   1.00   0.74   1SG   1199       ATOM   1199   CD   LYS   147   −18.387   3.211   24.204   1.00   0.74   1SG   1200       ATOM   1200   CE   LYS   147   −19.638   2.800   23.431   1.00   0.74   1SG   1201       ATOM   1201   NZ   LYS   147   −19.571   3.330   22.051   1.00   0.74   1SG   1202       ATOM   1202   C   LYS   147   −16.091   4.440   26.151   1.00   0.74   1SG   1203       ATOM   1203   O   LYS   147   −16.917   5.343   26.272   1.00   0.74   1SG   1204       ATOM   1204   N   LEU   148   −15.777   3.615   27.172   1.00   0.83   1SG   1205       ATOM   1205   CA   LEU   148   −16.488   3.678   28.421   1.00   0.83   1SG   1206       ATOM   1206   CB   LEU   148   −16.254   2.439   29.309   1.00   0.83   1SG   1207       ATOM   1207   CG   LEU   148   −17.194   2.341   30.532   1.00   0.83   1SG   1208       ATOM   1208   CD2   LEU   148   −18.664   2.399   30.087   1.00   0.83   1SG   1209       ATOM   1209   CD1   LEU   148   −16.868   3.371   31.626   1.00   0.83   1SG   1210       ATOM   1210   C   LEU   148   −16.161   4.907   29.222   1.00   0.83   1SG   1211       ATOM   1211   O   LEU   148   −17.063   5.574   29.726   1.00   0.83   1SG   1212       ATOM   1212   N   GLU   149   −14.871   5.266   29.370   1.00   0.56   1SG   1213       ATOM   1213   CA   GLU   149   −14.609   6.363   30.264   1.00   0.56   1SG   1214       ATOM   1214   CB   GLU   149   −13.408   6.142   31.197   1.00   0.56   1SG   1215       ATOM   1215   CG   GLU   149   −13.696   5.152   32.325   1.00   0.56   1SG   1216       ATOM   1216   CD   GLU   149   −14.692   5.808   33.275   1.00   0.56   1SG   1217       ATOM   1217   OE1   GLU   149   −15.923   5.641   33.059   1.00   0.56   1SG   1218       ATOM   1218   OE2   GLU   149   −14.231   6.488   34.230   1.00   0.56   1SG   1219       ATOM   1219   C   GLU   149   −14.346   7.614   29.498   1.00   0.56   1SG   1220       ATOM   1220   O   GLU   149   −13.283   7.787   28.905   1.00   0.56   1SG   1221       ATOM   1221   N   ALA   150   −15.330   8.532   29.499   1.00   0.36   1SG   1222       ATOM   1222   CA   ALA   150   −15.164   9.777   28.816   1.00   0.36   1SG   1223       ATOM   1223   CB   ALA   150   −16.454   10.611   28.765   1.00   0.36   1SG   1224       ATOM   1224   C   ALA   150   −14.148   10.592   29.547   1.00   0.36   1SG   1225       ATOM   1225   O   ALA   150   −13.252   11.175   28.941   1.00   0.36   1SG   1226       ATOM   1226   N   VAL   151   −14.273   10.655   30.886   1.00   0.54   1SG   1227       ATOM   1227   CA   VAL   151   −13.400   11.473   31.672   1.00   0.54   1SG   1228       ATOM   1228   CB   VAL   151   −13.832   11.559   33.111   1.00   0.54   1SG   1229       ATOM   1229   CG1   VAL   151   −15.180   12.294   33.153   1.00   0.54   1SG   1230       ATOM   1230   CG2   VAL   151   −13.912   10.147   33.720   1.00   0.54   1SG   1231       ATOM   1231   C   VAL   151   −12.015   10.938   31.625   1.00   0.54   1SG   1232       ATOM   1232   O   VAL   151   −11.061   11.664   31.348   1.00   0.54   1SG   1233       ATOM   1233   N   GLU   152   −11.872   9.626   31.848   1.00   0.65   1SG   1234       ATOM   1234   CA   GLU   152   −10.552   9.103   31.921   1.00   0.65   1SG   1235       ATOM   1235   CB   GLU   152   −10.473   7.641   32.389   1.00   0.65   1SG   1236       ATOM   1236   CG   GLU   152   −9.028   7.162   32.515   1.00   0.65   1SG   1237       ATOM   1237   CD   GLU   152   −8.249   8.154   33.362   1.00   0.65   1SG   1238       ATOM   1238   OE1   GLU   152   −8.889   8.851   34.194   1.00   0.65   1SG   1239       ATOM   1239   OE2   GLU   152   −7.003   8.230   33.183   1.00   0.65   1SG   1240       ATOM   1240   C   GLU   152   −9.910   9.239   30.589   1.00   0.65   1SG   1241       ATOM   1241   O   GLU   152   −8.698   9.431   30.507   1.00   0.65   1SG   1242       ATOM   1242   N   TYR   153   −10.664   9.138   29.481   1.00   0.42   1SG   1243       ATOM   1243   CA   TYR   153   −9.839   9.290   28.328   1.00   0.42   1SG   1244       ATOM   1244   CB   TYR   153   −9.323   7.983   27.707   1.00   0.42   1SG   1245       ATOM   1245   CG   TYR   153   −8.395   7.335   28.675   1.00   0.42   1SG   1246       ATOM   1246   CD1   TYR   153   −7.132   7.843   28.898   1.00   0.42   1SG   1247       ATOM   1247   CD2   TYR   153   −8.795   6.227   29.377   1.00   0.42   1SG   1248       ATOM   1248   CE1   TYR   153   −6.273   7.249   29.799   1.00   0.42   1SG   1249       ATOM   1249   CE2   TYR   153   −7.935   5.640   30.269   1.00   0.42   1SG   1250       ATOM   1250   CZ   TYR   153   −6.674   6.134   30.486   1.00   0.42   1SG   1251       ATOM   1251   OH   TYR   153   −5.813   5.505   31.412   1.00   0.42   1SG   1252       ATOM   1252   C   TYR   153   −10.498   10.012   27.216   1.00   0.42   1SG   1253       ATOM   1253   O   TYR   153   −11.628   9.719   26.825   1.00   0.42   1SG   1254       ATOM   1254   N   ALA   154   −9.784   11.039   26.724   1.00   0.42   1SG   1255       ATOM   1255   CA   ALA   154   −10.121   11.697   25.505   1.00   0.42   1SG   1256       ATOM   1256   CB   ALA   154   −9.377   13.031   25.325   1.00   0.42   1SG   1257       ATOM   1257   C   ALA   154   −9.673   10.775   24.417   1.00   0.42   1SG   1258       ATOM   1258   O   ALA   154   −10.340   10.627   23.395   1.00   0.42   1SG   1259       ATOM   1259   N   HIS   155   −8.502   10.129   24.616   1.00   0.66   1SG   1260       ATOM   1260   CA   HIS   155   −7.992   9.254   23.603   1.00   0.66   1SG   1261       ATOM   1261   ND1   HIS   155   −5.999   11.960   23.087   1.00   0.66   1SG   1262       ATOM   1262   CG   HIS   155   −7.199   11.456   22.639   1.00   0.66   1SG   1263       ATOM   1263   CB   HIS   155   −7.478   10.009   22.370   1.00   0.66   1SG   1264       ATOM   1264   NE2   HIS   155   −7.364   13.697   22.832   1.00   0.66   1SG   1265       ATOM   1265   CD2   HIS   155   −8.022   12.530   22.491   1.00   0.66   1SG   1266       ATOM   1266   CE1   HIS   155   −6.153   13.305   23.183   1.00   0.66   1SG   1267       ATOM   1267   C   HIS   155   −6.913   8.371   24.148   1.00   0.66   1SG   1268       ATOM   1268   O   HIS   155   −6.611   8.391   25.339   1.00   0.66   1SG   1269       ATOM   1269   N   ILE   156   −6.345   7.519   23.267   1.00   0.72   1SG   1270       ATOM   1270   CA   ILE   156   −5.295   6.620   23.651   1.00   0.72   1SG   1271       ATOM   1271   CB   ILE   156   −5.689   5.175   23.571   1.00   0.72   1SG   1272       ATOM   1272   CG2   ILE   156   −4.474   4.328   23.987   1.00   0.72   1SG   1273       ATOM   1273   CG1   ILE   156   −6.938   4.914   24.428   1.00   0.72   1SG   1274       ATOM   1274   CD1   ILE   156   −6.758   5.261   25.903   1.00   0.72   1SG   1275       ATOM   1275   C   ILE   156   −4.208   6.812   22.651   1.00   0.72   1SG   1276       ATOM   1276   O   ILE   156   −4.477   6.979   21.462   1.00   0.72   1SG   1277       ATOM   1277   N   SER   157   −2.935   6.800   23.086   1.00   0.71   1SG   1278       ATOM   1278   CA   SER   157   −1.948   7.033   22.079   1.00   0.71   1SG   1279       ATOM   1279   CB   SER   157   −1.477   8.486   22.036   1.00   0.71   1SG   1280       ATOM   1280   OG   SER   157   −2.544   9.342   21.653   1.00   0.71   1SG   1281       ATOM   1281   C   SER   157   −0.757   6.151   22.287   1.00   0.71   1SG   1282       ATOM   1282   O   SER   157   −0.477   5.753   23.418   1.00   0.71   1SG   1283       ATOM   1283   N   ARG   158   −0.010   5.817   21.195   1.00   0.79   1SG   1284       ATOM   1284   CA   ARG   158   1.113   4.951   21.431   1.00   0.79   1SG   1285       ATOM   1285   CB   ARG   158   0.683   3.485   21.389   1.00   0.79   1SG   1286       ATOM   1286   CG   ARG   158   −0.288   3.163   22.522   1.00   0.79   1SG   1287       ATOM   1287   CD   ARG   158   −1.141   1.925   22.269   1.00   0.79   1SG   1288       ATOM   1288   NE   ARG   158   −0.238   0.842   21.802   1.00   0.79   1SG   1289       ATOM   1289   CZ   ARG   158   −0.180   0.564   20.469   1.00   0.79   1SG   1290       ATOM   1290   NH1   ARG   158   −0.844   1.360   19.580   1.00   0.79   1SG   1291       ATOM   1291   NH2   ARG   158   0.505   −0.532   20.036   1.00   0.79   1SG   1292       ATOM   1292   C   ARG   158   2.280   5.075   20.467   1.00   0.79   1SG   1293       ATOM   1293   O   ARG   158   2.830   4.046   20.102   1.00   0.79   1SG   1294       ATOM   1294   N   LEU   159   2.756   6.275   20.046   1.00   0.93   1SG   1295       ATOM   1295   CA   LEU   159   3.993   6.238   19.282   1.00   0.93   1SG   1296       ATOM   1296   CB   LEU   159   4.592   7.546   18.748   1.00   0.93   1SG   1297       ATOM   1297   CG   LEU   159   4.104   8.152   17.436   1.00   0.93   1SG   1298       ATOM   1298   CD2   LEU   159   3.785   7.114   16.356   1.00   0.93   1SG   1299       ATOM   1299   CD1   LEU   159   5.133   9.203   16.988   1.00   0.93   1SG   1300       ATOM   1300   C   LEU   159   5.092   5.911   20.229   1.00   0.93   1SG   1301       ATOM   1301   O   LEU   159   5.072   4.892   20.915   1.00   0.93   1SG   1302       ATOM   1302   N   GLN   160   6.102   6.818   20.258   1.00   0.94   1SG   1303       ATOM   1303   CA   GLN   160   7.196   6.735   21.171   1.00   0.94   1SG   1304       ATOM   1304   CB   GLN   160   7.729   5.321   21.350   1.00   0.94   1SG   1305       ATOM   1305   CG   GLN   160   8.257   4.642   20.106   1.00   0.94   1SG   1306       ATOM   1306   CD   GLN   160   7.884   3.222   20.398   1.00   0.94   1SG   1307       ATOM   1307   OE1   GLN   160   7.971   2.839   21.560   1.00   0.94   1SG   1308       ATOM   1308   NE2   GLN   160   7.421   2.449   19.383   1.00   0.94   1SG   1309       ATOM   1309   C   GLN   160   8.311   7.646   20.767   1.00   0.94   1SG   1310       ATOM   1310   O   GLN   160   8.540   8.664   21.413   1.00   0.94   1SG   1311       ATOM   1311   N   ALA   161   9.028   7.323   19.676   1.00   0.64   1SG   1312       ATOM   1312   CA   ALA   161   10.245   8.018   19.365   1.00   0.64   1SG   1313       ATOM   1313   CB   ALA   161   10.848   7.588   18.017   1.00   0.64   1SG   1314       ATOM   1314   C   ALA   161   10.110   9.514   19.340   1.00   0.64   1SG   1315       ATOM   1315   O   ALA   161   10.592   10.162   20.266   1.00   0.64   1SG   1316       ATOM   1316   N   ASP   162   9.465   10.119   18.319   1.00   0.57   1SG   1317       ATOM   1317   CA   ASP   162   9.502   11.555   18.279   1.00   0.57   1SG   1318       ATOM   1318   CB   ASP   162   8.826   12.184   17.049   1.00   0.57   1SG   1319       ATOM   1319   CG   ASP   162   9.789   12.083   15.881   1.00   0.57   1SG   1320       ATOM   1320   OD1   ASP   162   10.891   11.504   16.072   1.00   0.57   1SG   1321       ATOM   1321   OD2   ASP   162   9.433   12.572   14.776   1.00   0.57   1SG   1322       ATOM   1322   C   ASP   162   8.813   12.090   19.472   1.00   0.57   1SG   1323       ATOM   1323   O   ASP   162   9.448   12.414   20.474   1.00   0.57   1SG   1324       ATOM   1324   N   LEU   163   7.478   12.201   19.418   1.00   0.92   1SG   1325       ATOM   1325   CA   LEU   163   6.936   12.621   20.659   1.00   0.92   1SG   1326       ATOM   1326   CB   LEU   163   5.516   13.192   20.569   1.00   0.92   1SG   1327       ATOM   1327   CG   LEU   163   5.475   14.526   19.804   1.00   0.92   1SG   1328       ATOM   1328   CD2   LEU   163   5.932   14.345   18.348   1.00   0.92   1SG   1329       ATOM   1329   CD1   LEU   163   6.273   15.609   20.549   1.00   0.92   1SG   1330       ATOM   1330   C   LEU   163   6.953   11.414   21.518   1.00   0.92   1SG   1331       ATOM   1331   O   LEU   163   7.823   11.292   22.380   1.00   0.92   1SG   1332       ATOM   1332   N   ASN   164   6.027   10.453   21.252   1.00   1.14   1SG   1333       ATOM   1333   CA   ASN   164   5.944   9.255   22.050   1.00   1.14   1SG   1334       ATOM   1334   CB   ASN   164   6.112   9.512   23.546   1.00   1.14   1SG   1335       ATOM   1335   CG   ASN   164   5.286   10.751   23.813   1.00   1.14   1SG   1336       ATOM   1336   OD1   ASN   164   4.099   10.853   23.511   1.00   1.14   1SG   1337       ATOM   1337   ND2   ASN   164   6.024   11.793   24.275   1.00   1.14   1SG   1338       ATOM   1338   C   ASN   164   4.652   8.508   21.879   1.00   1.14   1SG   1339       ATOM   1339   O   ASN   164   3.755   8.875   21.123   1.00   1.14   1SG   1340       ATOM   1340   N   CYS   165   4.623   7.352   22.586   1.00   1.15   1SG   1341       ATOM   1341   CA   CYS   165   3.603   6.353   22.718   1.00   1.15   1SG   1342       ATOM   1342   CB   CYS   165   3.811   5.751   24.092   1.00   1.15   1SG   1343       ATOM   1343   SG   CYS   165   5.570   5.371   24.262   1.00   1.15   1SG   1344       ATOM   1344   C   CYS   165   2.615   7.270   23.027   1.00   1.15   1SG   1345       ATOM   1345   O   CYS   165   1.631   7.480   22.349   1.00   1.15   1SG   1346       ATOM   1346   N   LEU   166   3.089   7.815   24.115   1.00   0.95   1SG   1347       ATOM   1347   CA   LEU   166   2.900   8.886   24.960   1.00   0.95   1SG   1348       ATOM   1348   CB   LEU   166   1.501   8.990   25.585   1.00   0.95   1SG   1349       ATOM   1349   CG   LEU   166   0.595   9.988   24.843   1.00   0.95   1SG   1350       ATOM   1350   CD2   LEU   166   −0.869   9.854   25.286   1.00   0.95   1SG   1351       ATOM   1351   CD1   LEU   166   0.761   9.876   23.328   1.00   0.95   1SG   1352       ATOM   1352   C   LEU   166   3.893   8.585   26.013   1.00   0.95   1SG   1353       ATOM   1353   O   LEU   166   3.671   8.864   27.186   1.00   0.95   1SG   1354       ATOM   1354   N   SER   167   5.025   7.959   25.631   1.00   0.51   1SG   1355       ATOM   1355   CA   SER   167   5.994   7.841   26.667   1.00   0.51   1SG   1356       ATOM   1356   CB   SER   167   6.636   6.459   26.889   1.00   0.51   1SG   1357       ATOM   1357   OG   SER   167   7.561   6.505   27.965   1.00   0.51   1SG   1358       ATOM   1358   C   SER   167   7.045   8.790   26.244   1.00   0.51   1SG   1359       ATOM   1359   O   SER   167   7.949   8.448   25.484   1.00   0.51   1SG   1360       ATOM   1360   N   ASP   168   6.909   10.036   26.721   1.00   0.36   1SG   1361       ATOM   1361   CA   ASP   168   7.824   11.075   26.374   1.00   0.36   1SG   1362       ATOM   1362   CB   ASP   168   7.562   12.384   27.145   1.00   0.36   1SG   1363       ATOM   1363   CG   ASP   168   6.123   12.828   26.940   1.00   0.36   1SG   1364       ATOM   1364   OD1   ASP   168   5.216   11.982   27.167   1.00   0.36   1SG   1365       ATOM   1365   OD2   ASP   168   5.906   14.006   26.549   1.00   0.36   1SG   1366       ATOM   1366   C   ASP   168   9.128   10.602   26.905   1.00   0.36   1SG   1367       ATOM   1367   O   ASP   168   10.194   10.792   26.322   1.00   0.36   1SG   1368       ATOM   1368   N   LEU   169   8.996   9.961   28.070   1.00   0.62   1SG   1369       ATOM   1369   CA   LEU   169   9.959   9.389   28.951   1.00   0.62   1SG   1370       ATOM   1370   CB   LEU   169   9.239   9.010   30.263   1.00   0.62   1SG   1371       ATOM   1371   CG   LEU   169   10.044   8.352   31.396   1.00   0.62   1SG   1372       ATOM   1372   CD2   LEU   169   10.576   6.964   31.032   1.00   0.62   1SG   1373       ATOM   1373   CD1   LEU   169   9.156   8.281   32.649   1.00   0.62   1SG   1374       ATOM   1374   C   LEU   169   10.565   8.176   28.313   1.00   0.62   1SG   1375       ATOM   1375   O   LEU   169   11.669   7.783   28.671   1.00   0.62   1SG   1376       ATOM   1376   N   LEU   170   9.892   7.598   27.301   1.00   0.92   1SG   1377       ATOM   1377   CA   LEU   170   10.191   6.318   26.720   1.00   0.92   1SG   1378       ATOM   1378   CB   LEU   170   9.227   5.909   25.591   1.00   0.92   1SG   1379       ATOM   1379   CG   LEU   170   9.542   4.512   25.033   1.00   0.92   1SG   1380       ATOM   1380   CD2   LEU   170   8.617   4.147   23.880   1.00   0.92   1SG   1381       ATOM   1381   CD1   LEU   170   9.511   3.454   26.139   1.00   0.92   1SG   1382       ATOM   1382   C   LEU   170   11.607   6.233   26.225   1.00   0.92   1SG   1383       ATOM   1383   O   LEU   170   12.066   5.168   25.813   1.00   0.92   1SG   1384       ATOM   1384   N   LYS   171   12.310   7.372   26.173   1.00   0.90   1SG   1385       ATOM   1385   CA   LYS   171   13.685   7.441   25.767   1.00   0.90   1SG   1386       ATOM   1386   CB   LYS   171   14.324   8.788   26.132   1.00   0.90   1SG   1387       ATOM   1387   CG   LYS   171   14.438   9.029   27.637   1.00   0.90   1SG   1388       ATOM   1388   CD   LYS   171   15.198   10.310   27.978   1.00   0.90   1SG   1389       ATOM   1389   CE   LYS   171   16.583   10.387   27.337   1.00   0.90   1SG   1390       ATOM   1390   NZ   LYS   171   17.148   11.739   27.533   1.00   0.90   1SG   1391       ATOM   1391   C   LYS   171   14.520   6.362   26.400   1.00   0.90   1SG   1392       ATOM   1392   O   LYS   171   14.079   5.606   27.264   1.00   0.90   1SG   1393       ATOM   1393   N   SER   172   15.782   6.259   25.931   1.00   0.67   1SG   1394       ATOM   1394   CA   SER   172   16.696   5.257   26.400   1.00   0.67   1SG   1395       ATOM   1395   CB   SER   172   16.918   4.144   25.366   1.00   0.67   1SG   1396       ATOM   1396   OG   SER   172   17.469   4.697   24.180   1.00   0.67   1SG   1397       ATOM   1397   C   SER   172   18.038   5.890   26.605   1.00   0.67   1SG   1398       ATOM   1398   O   SER   172   18.460   6.747   25.831   1.00   0.67   1SG   1399       ATOM   1399   N   SER   173   18.745   5.498   27.684   1.00   0.73   1SG   1400       ATOM   1400   CA   SER   173   20.077   5.997   27.872   1.00   0.73   1SG   1401       ATOM   1401   CB   SER   173   20.686   5.631   29.236   1.00   0.73   1SG   1402       ATOM   1402   OG   SER   173   21.999   6.162   29.344   1.00   0.73   1SG   1403       ATOM   1403   C   SER   173   20.928   5.329   26.848   1.00   0.73   1SG   1404       ATOM   1404   O   SER   173   21.692   5.969   26.129   1.00   0.73   1SG   1405       ATOM   1405   N   ILE   174   20.773   3.998   26.759   1.00   0.88   1SG   1406       ATOM   1406   CA   ILE   174   21.529   3.189   25.855   1.00   0.88   1SG   1407       ATOM   1407   CB   ILE   174   22.323   2.115   26.563   1.00   0.88   1SG   1408       ATOM   1408   CG2   ILE   174   23.429   2.831   27.356   1.00   0.88   1SG   1409       ATOM   1409   CG1   ILE   174   21.449   1.195   27.443   1.00   0.88   1SG   1410       ATOM   1410   CD1   ILE   174   20.685   0.093   26.716   1.00   0.88   1SG   1411       ATOM   1411   C   ILE   174   20.582   2.621   24.851   1.00   0.88   1SG   1412       ATOM   1412   O   ILE   174   19.548   3.224   24.570   1.00   0.88   1SG   1413       ATOM   1413   N   GLN   175   20.922   1.458   24.267   1.00   0.80   1SG   1414       ATOM   1414   CA   GLN   175   20.121   0.866   23.237   1.00   0.80   1SG   1415       ATOM   1415   CB   GLN   175   20.597   −0.547   22.857   1.00   0.80   1SG   1416       ATOM   1416   CG   GLN   175   20.537   −1.545   24.015   1.00   0.80   1SG   1417       ATOM   1417   CD   GLN   175   21.036   −2.889   23.504   1.00   0.80   1SG   1418       ATOM   1418   OE1   GLN   175   21.026   −3.150   22.302   1.00   0.80   1SG   1419       ATOM   1419   NE2   GLN   175   21.483   −3.768   24.441   1.00   0.80   1SG   1420       ATOM   1420   C   GLN   175   18.704   0.766   23.709   1.00   0.80   1SG   1421       ATOM   1421   O   GLN   175   17.777   1.094   22.970   1.00   0.80   1SG   1422       ATOM   1422   N   TRP   176   18.488   0.328   24.963   1.00   0.79   1SG   1423       ATOM   1423   CA   TRP   176   17.144   0.214   25.444   1.00   0.79   1SG   1424       ATOM   1424   CB   TRP   176   16.886   −1.087   26.225   1.00   0.79   1SG   1425       ATOM   1425   CG   TRP   176   16.925   −2.329   25.364   1.00   0.79   1SG   1426       ATOM   1426   CD2   TRP   176   15.760   −2.985   24.838   1.00   0.79   1SG   1427       ATOM   1427   CD1   TRP   176   18.001   −3.050   24.932   1.00   0.79   1SG   1428       ATOM   1428   NE1   TRP   176   17.579   −4.110   24.165   1.00   0.79   1SG   1429       ATOM   1429   CE2   TRP   176   16.202   −4.083   24.100   1.00   0.79   1SG   1430       ATOM   1430   CE3   TRP   176   14.431   −2.696   24.961   1.00   0.79   1SG   1431       ATOM   1431   CZ2   TRP   176   15.317   −4.912   23.471   1.00   0.79   1SG   1432       ATOM   1432   CZ3   TRP   176   13.542   −3.535   24.325   1.00   0.79   1SG   1433       ATOM   1433   CH2   TRP   176   13.977   −4.621   23.594   1.00   0.79   1SG   1434       ATOM   1434   C   TRP   176   16.873   1.367   26.358   1.00   0.79   1SG   1435       ATOM   1435   O   TRP   176   17.787   1.941   26.948   1.00   0.79   1SG   1436       ATOM   1436   N   LYS   177   15.583   1.744   26.468   1.00   0.95   1SG   1437       ATOM   1437   CA   LYS   177   15.153   2.820   27.309   1.00   0.95   1SG   1438       ATOM   1438   CB   LYS   177   13.625   2.901   27.429   1.00   0.95   1SG   1439       ATOM   1439   CG   LYS   177   12.876   2.570   26.137   1.00   0.95   1SG   1440       ATOM   1440   CD   LYS   177   12.910   1.075   25.804   1.00   0.95   1SG   1441       ATOM   1441   CE   LYS   177   11.915   0.653   24.722   1.00   0.95   1SG   1442       ATOM   1442   NZ   LYS   177   11.967   −0.814   24.532   1.00   0.95   1SG   1443       ATOM   1443   C   LYS   177   15.635   2.510   28.689   1.00   0.95   1SG   1444       ATOM   1444   O   LYS   177   15.163   1.559   29.309   1.00   0.95   1SG   1445       ATOM   1445   N   TYR   178   16.606   3.285   29.208   1.00   0.83   1SG   1446       ATOM   1446   CA   TYR   178   17.047   3.013   30.546   1.00   0.83   1SG   1447       ATOM   1447   CB   TYR   178   18.340   3.751   30.954   1.00   0.83   1SG   1448       ATOM   1448   CG   TYR   178   18.095   5.173   31.334   1.00   0.83   1SG   1449       ATOM   1449   CD1   TYR   178   18.037   6.171   30.389   1.00   0.83   1SG   1450       ATOM   1450   CD2   TYR   178   17.922   5.507   32.658   1.00   0.83   1SG   1451       ATOM   1451   CE1   TYR   178   17.825   7.478   30.761   1..00   0.83   1SG   1452       ATOM   1452   CE2   TYR   178   17.711   6.811   33.037   1.00   0.83   1SG   1453       ATOM   1453   CZ   TYR   178   17.668   7.801   32.086   1.00   0.83   1SG   1454       ATOM   1454   OH   TYR   178   17.452   9.142   32.468   1.00   0.83   1SG   1455       ATOM   1455   C   TYR   178   15.936   3.415   31.459   1.00   0.83   1SG   1456       ATOM   1456   O   TYR   178   15.693   2.789   32.489   1.00   0.83   1SG   1457       ATOM   1457   N   VAL   179   15.232   4.495   31.079   1.00   0.55   1SG   1458       ATOM   1458   CA   VAL   179   14.127   5.034   31.816   1.00   0.55   1SG   1459       ATOM   1459   CB   VAL   179   13.725   6.402   31.375   1.00   0.55   1SG   1460       ATOM   1460   CG1   VAL   179   14.761   7.424   31.862   1.00   0.55   1SG   1461       ATOM   1461   CG2   VAL   179   13.661   6.357   29.854   1.00   0.55   1SG   1462       ATOM   1462   C   VAL   179   12.940   4.125   31.746   1.00   0.55   1SG   1463       ATOM   1463   O   VAL   179   12.015   4.262   32.543   1.00   0.55   1SG   1464       ATOM   1464   N   ILE   180   12.879   3.214   30.759   1.00   0.36   1SG   1465       ATOM   1465   CA   ILE   180   11.735   2.346   30.712   1.00   0.36   1SG   1466       ATOM   1466   CB   ILE   180   11.151   2.191   29.338   1.00   0.36   1SG   1467       ATOM   1467   CG2   ILE   180   10.143   1.029   29.347   1.00   0.36   1SG   1468       ATOM   1468   CG1   ILE   180   10.544   3.528   28.894   1.00   0.36   1SG   1469       ATOM   1469   CD1   ILE   180   11.581   4.626   28.692   1.00   0.36   1SG   1470       ATOM   1470   C   ILE   180   12.140   0.996   31.204   1.00   0.36   1SG   1471       ATOM   1471   O   ILE   180   13.280   0.568   31.029   1.00   0.36   1SG   1472       ATOM   1472   N   ASN   181   11.192   0.302   31.865   1.00   0.37   1SG   1473       ATOM   1473   CA   ASN   181   11.429   −0.998   32.413   1.00   0.37   1SG   1474       ATOM   1474   CB   ASN   181   10.672   −1.260   33.729   1.00   0.37   1SG   1475       ATOM   1475   CG   ASN   181   11.194   −2.556   34.338   1.00   0.37   1SG   1476       ATOM   1476   OD1   ASN   181   11.853   −3.352   33.672   1.00   0.37   1SG   1477       ATOM   1477   ND2   ASN   181   10.887   −2.781   35.644   1.00   0.37   1SG   1478       ATOM   1478   C   ASN   181   10.963   −2.003   31.412   1.00   0.37   1SG   1479       ATOM   1479   O   ASN   181   9.804   −2.010   30.999   1.00   0.37   1SG   1480       ATOM   1480   N   LEU   182   11.890   −2.886   31.001   1.00   0.50   1SG   1481       ATOM   1481   CA   LEU   182   11.646   −3.916   30.035   1.00   0.50   1SG   1482       ATOM   1482   CB   LEU   182   12.931   −4.707   29.709   1.00   0.50   1SG   1483       ATOM   1483   CG   LEU   182   12.793   −5.841   28.668   1.00   0.50   1SG   1484       ATOM   1484   CD2   LEU   182   12.227   −5.306   27.344   1.00   0.50   1SG   1485       ATOM   1485   CD1   LEU   182   12.009   −7.051   29.208   1.00   0.50   1SG   1486       ATOM   1486   C   LEU   182   10.644   −4.860   30.615   1.00   0.50   1SG   1487       ATOM   1487   O   LEU   182   9.826   −5.431   29.895   1.00   0.50   1SG   1488       ATOM   1488   N   CYS   183   10.694   −5.038   31.946   1.00   0.40   1SG   1489       ATOM   1489   CA   CYS   183   9.862   −5.980   32.631   1.00   0.40   1SG   1490       ATOM   1490   CB   CYS   183   10.109   −5.994   34.150   1.00   0.40   1SG   1491       ATOM   1491   SG   CYS   183   11.781   −6.557   34.585   1.00   0.40   1SG   1492       ATOM   1492   C   CYS   183   8.418   −5.651   32.425   1.00   0.40   1SG   1493       ATOM   1493   O   CYS   183   7.605   −6.558   32.255   1.00   0.40   1SG   1494       ATOM   1494   N   GLY   184   8.049   −4.354   32.431   1.00   0.35   1SG   1495       ATOM   1495   CA   GLY   184   6.652   −4.030   32.329   1.00   0.35   1SG   1496       ATOM   1496   C   GLY   184   6.319   −3.544   30.953   1.00   0.35   1SG   1497       ATOM   1497   O   GLY   184   6.058   −2.362   30.738   1.00   0.35   1SG   1498       ATOM   1498   N   GLN   185   6.289   −4.471   29.985   1.00   0.51   1SG   1499       ATOM   1499   CA   GLN   185   5.963   −4.188   28.618   1.00   0.51   1SG   1500       ATOM   1500   CB   GLN   185   6.015   −5.470   27.767   1.00   0.51   1SG   1501       ATOM   1501   CG   GLN   185   7.331   −6.252   27.848   1.00   0.51   1SG   1502       ATOM   1502   CD   GLN   185   7.199   −7.365   28.881   1.00   0.51   1SG   1503       ATOM   1503   OE1   GLN   185   7.923   −8.358   28.811   1.00   0.51   1SG   1504       ATOM   1504   NE2   GLN   185   6.259   −7.211   29.851   1.00   0.51   1SG   1505       ATOM   1505   C   GLN   185   4.530   −3.755   28.578   1.00   0.51   1SG   1506       ATOM   1506   O   GLN   185   4.143   −2.870   27.814   1.00   0.51   1SG   1507       ATOM   1507   N   ASP   186   3.706   −4.439   29.390   1.00   0.60   1SG   1508       ATOM   1508   CA   ASP   186   2.281   −4.280   29.456   1.00   0.60   1SG   1509       ATOM   1509   CB   ASP   186   1.589   −5.455   30.171   1.00   0.60   1SG   1510       ATOM   1510   CG   ASP   186   2.080   −5.530   31.609   1.00   0.60   1SG   1511       ATOM   1511   OD1   ASP   186   3.166   −4.960   31.903   1.00   0.60   1SG   1512       ATOM   1512   OD2   ASP   186   1.374   −6.169   32.434   1.00   0.60   1SG   1513       ATOM   1513   C   ASP   186   1.826   −3.014   30.128   1.00   0.60   1SG   1514       ATOM   1514   O   ASP   186   0.811   −2.453   29.718   1.00   0.60   1SG   1515       ATOM   1515   N   PHE   187   2.539   −2.524   31.164   1.00   0.51   1SG   1516       ATOM   1516   CA   PHE   187   2.016   −1.444   31.966   1.00   0.51   1SG   1517       ATOM   1517   CB   PHE   187   2.923   −1.000   33.125   1.00   0.51   1SG   1518       ATOM   1518   CG   PHE   187   2.838   −2.044   34.183   1.00   0.51   1SG   1519       ATOM   1519   CD1   PHE   187   1.746   −2.088   35.021   1.00   0.51   1SG   1520       ATOM   1520   CD2   PHE   187   3.845   −2.967   34.351   1.00   0.51   1SG   1521       ATOM   1521   CE1   PHE   187   1.651   −3.043   36.005   1.00   0.51   1SG   1522       ATOM   1522   CE2   PHE   187   3.754   −3.925   35.335   1.00   0.51   1SG   1523       ATOM   1523   CZ   PHE   187   2.657   −3.966   36.162   1.00   0.51   1SG   1524       ATOM   1524   C   PHE   187   1.618   −0.229   31.182   1.00   0.51   1SG   1525       ATOM   1525   O   PHE   187   2.370   0.341   30.393   1.00   0.51   1SG   1526       ATOM   1526   N   PRO   188   0.370   0.117   31.416   1.00   0.41   1SG   1527       ATOM   1527   CA   PRO   188   −0.247   1.287   30.832   1.00   0.41   1SG   1528       ATOM   1528   CD   PRO   188   −0.605   −0.941   31.634   1.00   0.41   1SG   1529       ATOM   1529   CB   PRO   188   −1.671   0.873   30.465   1.00   0.41   1SG   1530       ATOM   1530   CG   PRO   188   −1.977   −0.289   31.420   1.00   0.41   1SG   1531       ATOM   1531   C   PRO   188   −0.261   2.440   31.799   1.00   0.41   1SG   1532       ATOM   1532   O   PRO   188   0.053   2.242   32.971   1.00   0.41   1SG   1533       ATOM   1533   N   LEU   189   −0.673   3.644   31.340   1.00   0.54   1SG   1534       ATOM   1534   CA   LEU   189   −0.695   4.815   32.180   1.00   0.54   1SG   1535       ATOM   1535   CB   LEU   189   0.429   5.803   31.864   1.00   0.54   1SG   1536       ATOM   1536   CG   LEU   189   1.873   5.305   31.913   1.00   0.54   1SG   1537       ATOM   1537   CD2   LEU   189   2.768   6.464   31.455   1.00   0.54   1SG   1538       ATOM   1538   CD1   LEU   189   2.102   4.063   31.034   1.00   0.54   1SG   1539       ATOM   1539   C   LEU   189   −1.854   5.662   31.747   1.00   0.54   1SG   1540       ATOM   1540   O   LEU   189   −2.424   5.462   30.676   1.00   0.54   1SG   1541       ATOM   1541   N   LYS   190   −2.206   6.658   32.590   1.00   0.65   1SG   1542       ATOM   1542   CA   LYS   190   −3.135   7.683   32.204   1.00   0.65   1SG   1543       ATOM   1543   CB   LYS   190   −4.244   8.007   33.224   1.00   0.65   1SG   1544       ATOM   1544   CG   LYS   190   −3.719   8.638   34.517   1.00   0.65   1SG   1545       ATOM   1545   CD   LYS   190   −4.772   9.431   35.300   1.00   0.65   1SG   1546       ATOM   1546   CE   LYS   190   −5.979   8.609   35.755   1.00   0.65   1SG   1547       ATOM   1547   NZ   LYS   190   −6.928   9.476   36.491   1.00   0.65   1SG   1548       ATOM   1548   C   LYS   190   −2.277   8.903   32.146   1.00   0.65   1SG   1549       ATOM   1549   O   LYS   190   −1.268   8.958   32.843   1.00   0.65   1SG   1550       ATOM   1550   N   SER   191   −2.590   9.894   31.288   1.00   0.47   1SG   1551       ATOM   1551   CA   SER   191   −1.761   11.072   31.284   1.00   0.47   1SG   1552       ATOM   1552   CB   SER   191   −0.682   11.069   30.192   1.00   0.47   1SG   1553       ATOM   1553   OG   SER   191   0.083   12.263   30.258   1.00   0.47   1SG   1554       ATOM   1554   C   SER   191   −2.623   12.275   31.055   1.00   0.47   1SG   1555       ATOM   1555   O   SER   191   −3.482   12.281   30.175   1.00   0.47   1SG   1556       ATOM   1556   N   ASN   192   −2.402   13.328   31.868   1.00   0.28   1SG   1557       ATOM   1557   CA   ASN   192   −3.095   14.582   31.771   1.00   0.28   1SG   1558       ATOM   1558   CB   ASN   192   −2.873   15.509   32.980   1.00   0.28   1SG   1559       ATOM   1559   CG   ASN   192   −3.558   14.872   34.173   1.00   0.28   1SG   1560       ATOM   1560   OD1   ASN   192   −2.985   13.977   34.789   1.00   0.28   1SG   1561       ATOM   1561   ND2   ASN   192   −4.792   15.334   34.511   1.00   0.28   1SG   1562       ATOM   1562   C   ASN   192   −2.608   15.276   30.553   1.00   0.28   1SG   1563       ATOM   1563   O   ASN   192   −3.303   16.128   30.001   1.00   0.28   1SG   1564       ATOM   1564   N   PHE   193   −1.356   14.977   30.152   1.00   0.34   1SG   1565       ATOM   1565   CA   PHE   193   −0.838   15.559   28.955   1.00   0.34   1SG   1566       ATOM   1566   CB   PHE   193   0.657   15.257   28.754   1.00   0.34   1SG   1567       ATOM   1567   CG   PHE   193   1.232   16.278   27.836   1.00   0.34   1SG   1568       ATOM   1568   CD1   PHE   193   1.624   17.496   28.340   1.00   0.34   1SG   1569       ATOM   1569   CD2   PHE   193   1.396   16.031   26.495   1.00   0.34   1SG   1570       ATOM   1570   CE1   PHE   193   2.162   18.463   27.527   1.00   0.34   1SG   1571       ATOM   1571   CE2   PHE   193   1.935   16.992   25.673   1.00   0.34   1SG   1572       ATOM   1572   CZ   PHE   193   2.317   18.209   26.187   1.00   0.34   1SG   1573       ATOM   1573   C   PHE   193   −1.626   14.826   27.932   1.00   0.34   1SG   1574       ATOM   1574   O   PHE   193   −1.232   13.756   27.471   1.00   0.34   1SG   1575       ATOM   1575   N   GLU   194   −2.768   15.426   27.559   1.00   0.57   1SG   1576       ATOM   1576   CA   GLU   194   −3.794   14.805   26.788   1.00   0.57   1SG   1577       ATOM   1577   CB   GLU   194   −4.884   15.812   26.375   1.00   0.57   1SG   1578       ATOM   1578   CG   GLU   194   −6.009   15.179   25.556   1.00   0.57   1SG   1579       ATOM   1579   CD   GLU   194   −7.032   16.248   25.187   1.00   0.57   1SG   1580       ATOM   1580   OE1   GLU   194   −6.617   17.335   24.706   1.00   0.57   1SG   1581       ATOM   1581   OE2   GLU   194   −8.251   15.980   25.373   1.00   0.57   1SG   1582       ATOM   1582   C   GLU   194   −3.211   14.249   25.548   1.00   0.57   1SG   1583       ATOM   1583   O   GLU   194   −3.430   13.085   25.213   1.00   0.57   1SG   1584       ATOM   1584   N   LEU   195   −2.429   15.062   24.833   1.00   0.64   1SG   1585       ATOM   1585   CA   LEU   195   −1.973   14.518   23.602   1.00   0.64   1SG   1586       ATOM   1586   CB   LEU   195   −2.324   15.379   22.378   1.00   0.64   1SG   1587       ATOM   1587   CG   LEU   195   −3.835   15.584   22.176   1.00   0.64   1SG   1588       ATOM   1588   CD2   LEU   195   −4.136   16.242   20.824   1.00   0.64   1SG   1589       ATOM   1589   CD1   LEU   195   −4.443   16.368   23.348   1.00   0.64   1SG   1590       ATOM   1590   C   LEU   195   −0.501   14.482   23.658   1.00   0.64   1SG   1591       ATOM   1591   O   LEU   195   0.171   15.415   23.223   1.00   0.64   1SG   1592       ATOM   1592   N   VAL   196   0.067   13.410   24.215   1.00   0.58   1SG   1593       ATOM   1593   CA   VAL   196   1.482   13.473   24.173   1.00   0.58   1SG   1594       ATOM   1594   CB   VAL   196   2.158   12.479   25.057   1.00   0.58   1SG   1595       ATOM   1595   CG1   VAL   196   3.603   12.962   25.179   1.00   0.58   1SG   1596       ATOM   1596   CG2   VAL   196   1.427   12.403   26.409   1.00   0.58   1SG   1597       ATOM   1597   C   VAL   196   1.810   13.262   22.735   1.00   0.58   1SG   1598       ATOM   1598   O   VAL   196   2.743   13.836   22.177   1.00   0.58   1SG   1599       ATOM   1599   N   SER   197   1.001   12.405   22.096   1.00   0.70   1SG   1600       ATOM   1600   CA   SER   197   1.119   12.119   20.702   1.00   0.70   1SG   1601       ATOM   1601   CB   SER   197   2.137   10.997   20.471   1.00   0.70   1SG   1602       ATOM   1602   OG   SER   197   3.417   11.415   20.913   1.00   0.70   1SG   1603       ATOM   1603   C   SER   197   −0.254   11.684   20.335   1.00   0.70   1SG   1604       ATOM   1604   O   SER   197   −0.611   10.512   20.414   1.00   0.70   1SG   1605       ATOM   1605   N   GLU   198   −1.049   12.676   19.920   1.00   0.80   1SG   1606       ATOM   1606   CA   GLU   198   −2.454   12.572   19.714   1.00   0.80   1SG   1607       ATOM   1607   CB   GLU   198   −3.034   13.946   19.355   1.00   0.80   1SG   1608       ATOM   1608   CG   GLU   198   −2.301   14.605   18.187   1.00   0.80   1SG   1609       ATOM   1609   CD   GLU   198   −2.980   15.934   17.902   1.00   0.80   1SG   1610       ATOM   1610   OE1   GLU   198   −4.222   16.022   18.089   1.00   0.80   1SG   1611       ATOM   1611   OE2   GLU   198   −2.261   16.876   17.477   1.00   0.80   1SG   1612       ATOM   1612   C   GLU   198   −2.891   11.631   18.637   1.00   0.80   1SG   1613       ATOM   1613   O   GLU   198   −3.615   10.674   18.910   1.00   0.80   1SG   1614       ATOM   1614   N   LEU   199   −2.460   11.875   17.384   1.00   0.97   1SG   1615       ATOM   1615   CA   LEU   199   −3.132   11.224   16.288   1.00   0.97   1SG   1616       ATOM   1616   CB   LEU   199   −3.150   12.122   15.038   1.00   0.97   1SG   1617       ATOM   1617   CG   LEU   199   −3.916   13.410   15.345   1.00   0.97   1SG   1618       ATOM   1618   CD2   LEU   199   −5.232   13.014   16.027   1.00   0.97   1SG   1619       ATOM   1619   CD1   LEU   199   −4.047   14.372   14.144   1.00   0.97   1SG   1620       ATOM   1620   C   LEU   199   −2.785   9.791   15.944   1.00   0.97   1SG   1621       ATOM   1621   O   LEU   199   −3.698   8.971   15.909   1.00   0.97   1SG   1622       ATOM   1622   N   LYS   200   −1.513   9.443   15.577   1.00   1.34   1SG   1623       ATOM   1623   CA   LYS   200   −1.236   8.068   15.193   1.00   1.34   1SG   1624       ATOM   1624   CB   LYS   200   −2.218   7.404   14.223   1.00   1.34   1SG   1625       ATOM   1625   CG   LYS   200   −1.656   6.962   12.871   1.00   1.34   1SG   1626       ATOM   1626   CD   LYS   200   −1.021   5.572   12.852   1.00   1.34   1SG   1627       ATOM   1627   CE   LYS   200   −0.673   5.075   11.448   1.00   1.34   1SG   1628       ATOM   1628   NZ   LYS   200   −0.449   3.614   11.497   1.00   1.34   1SG   1629       ATOM   1629   C   LYS   200   0.140   7.918   14.636   1.00   1.34   1SG   1630       ATOM   1630   O   LYS   200   0.680   6.818   14.577   1.00   1.34   1SG   1631       ATOM   1631   N   LYS   201   0.779   9.022   14.266   1.00   1.35   1SG   1632       ATOM   1632   CA   LYS   201   2.182   8.929   14.034   1.00   1.35   1SG   1633       ATOM   1633   CB   LYS   201   2.681   9.414   12.664   1.00   1.35   1SG   1634       ATOM   1634   CG   LYS   201   3.306   8.229   11.914   1.00   1.35   1SG   1635       ATOM   1635   CD   LYS   201   2.354   7.048   11.724   1.00   1.35   1SG   1636       ATOM   1636   CE   LYS   201   3.049   5.817   11.144   1.00   1.35   1SG   1637       ATOM   1637   NZ   LYS   201   2.241   4.614   11.455   1.00   1.35   1SG   1638       ATOM   1638   C   LYS   201   2.669   9.735   15.168   1.00   1.35   1SG   1639       ATOM   1639   O   LYS   201   3.627   10.505   15.124   1.00   1.35   1SG   1640       ATOM   1640   N   LEU   202   1.819   9.593   16.197   1.00   0.89   1SG   1641       ATOM   1641   CA   LEU   202   1.872   10.023   17.544   1.00   0.89   1SG   1642       ATOM   1642   CB   LEU   202   1.104   11.336   17.747   1.00   0.89   1SG   1643       ATOM   1643   CG   LEU   202   1.804   12.529   17.071   1.00   0.89   1SG   1644       ATOM   1644   CD2   LEU   202   1.333   13.867   17.653   1.00   0.89   1SG   1645       ATOM   1645   CD1   LEU   202   1.675   12.475   15.544   1.00   0.89   1SG   1646       ATOM   1646   C   LEU   202   1.123   8.895   18.182   1.00   0.89   1SG   1647       ATOM   1647   O   LEU   202   0.953   8.800   19.392   1.00   0.89   1SG   1648       ATOM   1648   N   ASN   203   0.799   7.917   17.315   1.00   0.45   1SG   1649       ATOM   1649   CA   ASN   203   −0.085   6.810   17.533   1.00   0.45   1SG   1650       ATOM   1650   CB   ASN   203   0.502   5.568   18.204   1.00   0.45   1SG   1651       ATOM   1651   CG   ASN   203   1.163   4.726   17.132   1.00   0.45   1SG   1652       ATOM   1652   OD1   ASN   203   0.739   4.714   15.978   1.00   0.45   1SG   1653       ATOM   1653   ND2   ASN   203   2.219   3.973   17.525   1.00   0.45   1SG   1654       ATOM   1654   C   ASN   203   −1.257   7.266   18.312   1.00   0.45   1SG   1655       ATOM   1655   O   ASN   203   −1.169   7.446   19.515   1.00   0.45   1SG   1656       ATOM   1656   N   GLY   204   −2.399   7.520   17.658   1.00   0.22   1SG   1657       ATOM   1657   CA   GLY   204   −3.492   7.977   18.447   1.00   0.22   1SG   1658       ATOM   1658   C   GLY   204   −4.754   7.366   17.942   1.00   0.22   1SG   1659       ATOM   1659   O   GLY   204   −4.850   6.901   16.803   1.00   0.22   1SG   1660       ATOM   1660   N   ALA   205   −5.756   7.352   18.841   1.00   0.24   1SG   1661       ATOM   1661   CA   ALA   205   −7.075   6.875   18.570   1.00   0.24   1SG   1662       ATOM   1662   CB   ALA   205   −7.450   5.617   19.367   1.00   0.24   1SG   1663       ATOM   1663   C   ALA   205   −7.978   7.960   19.040   1.00   0.24   1SG   1664       ATOM   1664   O   ALA   205   −7.880   8.413   20.179   1.00   0.24   1SG   1665       ATOM   1665   N   ASN   206   −8.892   8.398   18.161   1.00   0.46   1SG   1666       ATOM   1666   CA   ASN   206   −9.748   9.494   18.487   1.00   0.46   1SG   1667       ATOM   1667   CB   ASN   206   −9.531   10.672   17.514   1.00   0.46   1SG   1668       ATOM   1668   CG   ASN   206   −9.937   11.993   18.157   1.00   0.46   1SG   1669       ATOM   1669   OD1   ASN   206   −9.620   13.061   17.637   1.00   0.46   1SG   1670       ATOM   1670   ND2   ASN   206   −10.636   11.934   19.318   1.00   0.46   1SG   1671       ATOM   1671   C   ASN   206   −11.145   8.982   18.339   1.00   0.46   1SG   1672       ATOM   1672   O   ASN   206   −11.387   8.011   17.623   1.00   0.46   1SG   1673       ATOM   1673   N   MET   207   −12.097   9.633   19.028   1.00   0.60   1SG   1674       ATOM   1674   CA   MET   207   −13.462   9.209   19.044   1.00   0.60   1SG   1675       ATOM   1675   CB   MET   207   −14.121   9.435   20.411   1.00   0.60   1SG   1676       ATOM   1676   CG   MET   207   −15.588   9.018   20.470   1.00   0.60   1SG   1677       ATOM   1677   SD   MET   207   −16.370   9.334   22.079   1.00   0.60   1SG   1678       ATOM   1678   CE   MET   207   −16.155   11.136   22.007   1.00   0.60   1SG   1679       ATOM   1679   C   MET   207   −14.234   10.019   18.062   1.00   0.60   1SG   1680       ATOM   1680   O   MET   207   −13.927   11.180   17.803   1.00   0.60   1SG   1681       ATOM   1681   N   LEU   208   −15.283   9.393   17.503   1.00   0.62   1SG   1682       ATOM   1682   CA   LEU   208   −16.142   9.978   16.519   1.00   0.62   1SG   1683       ATOM   1683   CB   LEU   208   −17.313   9.007   16.215   1.00   0.62   1SG   1684       ATOM   1684   CG   LEU   208   −18.394   9.399   15.174   1.00   0.62   1SG   1685       ATOM   1685   CD2   LEU   208   −19.088   10.737   15.466   1.00   0.62   1SG   1686       ATOM   1686   CD1   LEU   208   −19.428   8.264   15.059   1.00   0.62   1SG   1687       ATOM   1687   C   LEU   208   −16.716   11.207   17.127   1.00   0.62   1SG   1688       ATOM   1688   O   LEU   208   −16.646   12.297   16.559   1.00   0.62   1SG   1689       ATOM   1689   N   GLU   209   −17.284   11.054   18.331   1.00   0.69   1SG   1690       ATOM   1690   CA   GLU   209   −17.981   12.157   18.902   1.00   0.69   1SG   1691       ATOM   1691   CB   GLU   209   −18.622   11.799   20.252   1.00   0.69   1SG   1692       ATOM   1692   CG   GLU   209   −19.747   12.748   20.652   1.00   0.69   1SG   1693       ATOM   1693   CD   GLU   209   −20.926   12.418   19.747   1.00   0.69   1SG   1694       ATOM   1694   OE1   GLU   209   −20.748   11.562   18.840   1.00   0.69   1SG   1695       ATOM   1695   OE2   GLU   209   −22.019   13.012   19.947   1.00   0.69   1SG   1696       ATOM   1696   C   GLU   209   −17.042   13.286   19.134   1.00   0.69   1SG   1697       ATOM   1697   O   GLU   209   −17.249   14.374   18.605   1.00   0.69   1SG   1698       ATOM   1698   N   THR   210   −15.952   13.036   19.882   1.00   0.73   1SG   1699       ATOM   1699   CA   THR   210   −15.086   14.104   20.294   1.00   0.73   1SG   1700       ATOM   1700   CB   TER   210   −14.095   13.701   21.349   1.00   0.73   1SG   1701       ATOM   1701   OG1   THR   210   −13.422   14.850   21.843   1.00   0.73   1SG   1702       ATOM   1702   CG2   THR   210   −13.083   12.711   20.754   1.00   0.73   1SG   1703       ATOM   1703   C   THR   210   −14.309   14.725   19.180   1.00   0.73   1SG   1704       ATOM   1704   O   THR   210   −14.243   15.951   19.095   1.00   0.73   1SG   1705       ATOM   1705   N   VAL   211   −13.719   13.910   18.284   1.00   0.59   1SG   1706       ATOM   1706   CA   VAL   211   −12.785   14.491   17.366   1.00   0.59   1SG   1707       ATOM   1707   CB   VAL   211   −12.071   13.492   16.490   1.00   0.59   1SG   1708       ATOM   1708   CG1   VAL   211   −13.047   12.642   15.660   1.00   0.59   1SG   1709       ATOM   1709   CG2   VAL   211   −11.082   14.291   15.635   1.00   0.59   1SG   1710       ATOM   1710   C   VAL   211   −13.389   15.566   16.526   1.00   0.59   1SG   1711       ATOM   1711   O   VAL   211   −13.170   16.747   16.780   1.00   0.59   1SG   1712       ATOM   1712   N   LYS   212   −14.184   15.207   15.508   1.00   0.48   1SG   1713       ATOM   1713   CA   LYS   212   −14.648   16.231   14.631   1.00   0.48   1SG   1714       ATOM   1714   CB   LYS   212   −15.249   15.741   13.299   1.00   0.48   1SG   1715       ATOM   1715   CG   LYS   212   −15.694   16.948   12.466   1.00   0.48   1SG   1716       ATOM   1716   CD   LYS   212   −16.041   16.677   11.004   1.00   0.48   1SG   1717       ATOM   1717   CE   LYS   212   −16.493   17.931   10.250   1.00   0.48   1SG   1718       ATOM   1718   NZ   LYS   212   −16.599   17.624   8.808   1.00   0.48   1SG   1719       ATOM   1719   C   LYS   212   −15.684   17.095   15.268   1.00   0.48   1SG   1720       ATOM   1720   O   LYS   212   −15.641   18.315   15.142   1.00   0.48   1SG   1721       ATOM   1721   N   PRO   213   −16.638   16.531   15.943   1.00   0.55   1SG   1722       ATOM   1722   CA   PRO   213   −17.685   17.382   16.421   1.00   0.55   1SG   1723       ATOM   1723   CD   PRO   213   −17.131   15.199   15.630   1.00   0.55   1SG   1724       ATOM   1724   CB   PRO   213   −18.804   16.459   16.896   1.00   0.55   1SG   1725       ATOM   1725   CG   PRO   213   −18.635   15.234   15.979   1.00   0.55   1SG   1726       ATOM   1726   C   PRO   213   −17.276   18.475   17.350   1.00   0.55   1SG   1727       ATOM   1727   O   PRO   213   −17.592   19.620   17.032   1.00   0.55   1SG   1728       ATOM   1728   N   PRO   214   −16.601   18.230   18.441   1.00   0.50   1SG   1729       ATOM   1729   CA   PRO   214   −16.248   19.368   19.234   1.00   0.50   1SG   1730       ATOM   1730   CD   PRO   214   −16.908   17.082   19.279   1.00   0.50   1SG   1731       ATOM   1731   CB   PRO   214   −15.962   18.841   20.638   1.00   0.50   1SG   1732       ATOM   1732   CG   PRO   214   −16.833   17.576   20.730   1.00   0.50   1SG   1733       ATOM   1733   C   PRO   214   −15.125   20.162   18.661   1.00   0.50   1SG   1734       ATOM   1734   O   PRO   214   −15.118   21.378   18.837   1.00   0.50   1SG   1735       ATOM   1735   N   ASN   215   −14.165   19.489   17.999   1.00   0.32   1SG   1736       ATOM   1736   CA   ASN   215   −12.983   20.126   17.490   1.00   0.32   1SG   1737       ATOM   1737   CB   ASN   215   −11.863   19.126   17.160   1.00   0.32   1SG   1738       ATOM   1738   CG   ASN   215   −11.365   18.513   18.462   1.00   0.32   1SG   1739       ATOM   1739   OD1   ASN   215   −11.203   17.298   18.568   1.00   0.32   1SG   1740       ATOM   1740   ND2   ASN   215   −11.112   19.378   19.480   1.00   0.32   1SG   1741       ATOM   1741   C   ASN   215   −13.237   20.931   16.251   1.00   0.32   1SG   1742       ATOM   1742   O   ASN   215   −12.657   22.001   16.077   1.00   0.32   1SG   1743       ATOM   1743   N   SER   216   −14.135   20.452   15.372   1.00   0.37   1SG   1744       ATOM   1744   CA   SER   216   −14.280   21.006   14.053   1.00   0.37   1SG   1745       ATOM   1745   CB   SER   216   −15.468   20.398   13.284   1.00   0.37   1SG   1746       ATOM   1746   OG   SER   216   −16.688   20.749   13.919   1.00   0.37   1SG   1747       ATOM   1747   C   SER   216   −14.475   22.489   14.079   1.00   0.37   1SG   1748       ATOM   1748   O   SER   216   −13.713   23.216   13.447   1.00   0.37   1SG   1749       ATOM   1749   N   LYS   217   −15.473   23.000   14.820   1.00   0.52   1SG   1750       ATOM   1750   CA   LYS   217   −15.689   24.417   14.745   1.00   0.52   1SG   1751       ATOM   1751   CB   LYS   217   −16.947   24.924   15.480   1.00   0.52   1SG   1752       ATOM   1752   CG   LYS   217   −17.091   24.528   16.954   1.00   0.52   1SG   1753       ATOM   1753   CD   LYS   217   −17.441   23.056   17.181   1.00   0.52   1SG   1754       ATOM   1754   CE   LYS   217   −17.936   22.769   18.601   1.00   0.52   1SG   1755       ATOM   1755   NZ   LYS   217   −18.688   21.495   18.630   1.00   0.52   1SG   1756       ATOM   1756   C   LYS   217   −14.498   25.143   15.299   1.00   0.52   1SG   1757       ATOM   1757   O   LYS   217   −14.104   26.185   14.779   1.00   0.52   1SG   1758       ATOM   1758   N   LEU   218   −13.903   24.592   16.366   1.00   0.42   1SG   1759       ATOM   1759   CA   LEU   218   −12.816   25.186   17.082   1.00   0.42   1SG   1760       ATOM   1760   CB   LEU   218   −12.474   24.425   18.377   1.00   0.42   1SG   1761       ATOM   1761   CG   LEU   218   −13.603   24.425   19.426   1.00   0.42   1SG   1762       ATOM   1762   CD2   LEU   218   −14.081   25.852   19.739   1.00   0.42   1SG   1763       ATOM   1763   CD1   LEU   218   −13.188   23.646   20.687   1.00   0.42   1SG   1764       ATOM   1764   C   LEU   218   −11.540   25.242   16.285   1.00   0.42   1SG   1765       ATOM   1765   O   LEU   218   −10.763   26.179   16.472   1.00   0.42   1SG   1766       ATOM   1766   N   GLU   219   −11.303   24.251   15.391   1.00   0.53   1SG   1767       ATOM   1767   CA   GLU   219   −10.058   24.030   14.687   1.00   0.53   1SG   1768       ATOM   1768   CB   GLU   219   −10.188   23.204   13.399   1.00   0.53   1SG   1769       ATOM   1769   CG   GLU   219   −8.833   23.017   12.721   1.00   0.53   1SG   1770       ATOM   1770   CD   GLU   219   −7.917   22.343   13.737   1.00   0.53   1SG   1771       ATOM   1771   OE1   GLU   219   −8.435   21.545   14.563   1.00   0.53   1SG   1772       ATOM   1772   OE2   GLU   219   −6.689   22.624   13.706   1.00   0.53   1SG   1773       ATOM   1773   C   GLU   219   −9.313   25.289   14.354   1.00   0.53   1SG   1774       ATOM   1774   O   GLU   219   −9.837   26.207   13.726   1.00   0.53   1SG   1775       ATOM   1775   N   ARG   220   −8.035   25.333   14.791   1.00   0.85   1SG   1776       ATOM   1776   CA   ARG   220   −7.182   26.474   14.624   1.00   0.85   1SG   1777       ATOM   1777   CB   ARG   220   −6.149   26.649   15.753   1.00   0.85   1SG   1778       ATOM   1778   CG   ARG   220   −6.737   27.204   17.053   1.00   0.85   1SG   1779       ATOM   1779   CD   ARG   220   −7.788   26.303   17.705   1.00   0.85   1SG   1780       ATOM   1780   NE   ARG   220   −8.219   26.965   18.969   1.00   0.85   1SG   1781       ATOM   1781   CZ   ARG   220   −9.182   27.932   18.947   1.00   0.85   1SG   1782       ATOM   1782   NH1   ARG   220   −9.749   28.309   17.763   1.00   0.85   1SG   1783       ATOM   1783   NH2   ARG   220   −9.571   28.532   20.110   1.00   0.85   1SG   1784       ATOM   1784   C   ARG   220   −6.427   26.387   13.336   1.00   0.85   1SG   1785       ATOM   1785   O   ARG   220   −6.435   25.371   12.643   1.00   0.85   1SG   1786       ATOM   1786   N   PHE   221   −5.783   27.517   12.984   1.00   0.96   1SG   1787       ATOM   1787   CA   PHE   221   −4.997   27.674   11.799   1.00   0.96   1SG   1788       ATOM   1788   CB   PHE   221   −4.699   29.151   11.468   1.00   0.96   1SG   1789       ATOM   1789   CG   PHE   221   −4.110   29.832   12.658   1.00   0.96   1SG   1790       ATOM   1790   CD1   PHE   221   −4.935   30.327   13.642   1.00   0.96   1SG   1791       ATOM   1791   CD2   PHE   221   −2.751   29.995   12.790   1.00   0.96   1SG   1792       ATOM   1792   CE1   PHE   221   −4.416   30.964   14.745   1.00   0.96   1SG   1793       ATOM   1793   CE2   PHE   221   −2.225   30.632   13.890   1.00   0.96   1SG   1794       ATOM   1794   CZ   PHE   221   −3.056   31.117   14.870   1.00   0.96   1SG   1795       ATOM   1795   C   PHE   221   −3.718   26.889   11.861   1.00   0.96   1SG   1796       ATOM   1796   O   PHE   221   −3.278   26.365   10.840   1.00   0.96   1SG   1797       ATOM   1797   N   THR   222   −3.065   26.786   13.039   1.00   0.85   1SG   1798       ATOM   1798   CA   THR   222   −1.808   26.083   13.061   1.00   0.85   1SG   1799       ATOM   1799   CB   THR   222   −0.626   26.988   13.051   1.00   0.85   1SG   1800       ATOM   1800   OG1   THR   222   −0.565   27.723   14.263   1.00   0.85   1SG   1801       ATOM   1801   CG2   THR   222   −0.816   27.957   11.895   1.00   0.85   1SG   1802       ATOM   1802   C   THR   222   −1.653   25.343   14.345   1.00   0.85   1SG   1803       ATOM   1803   O   THR   222   −2.436   25.511   15.278   1.00   0.85   1SG   1804       ATOM   1804   N   TYR   223   −0.589   24.514   14.398   1.00   0.64   1SG   1805       ATOM   1805   CA   TYR   223   −0.211   23.765   15.561   1.00   0.64   1SG   1806       ATOM   1806   CB   TYR   223   0.473   24.628   16.634   1.00   0.64   1SG   1807       ATOM   1807   CG   TYR   223   1.729   25.156   16.037   1.00   0.64   1SG   1808       ATOM   1808   CD1   TYR   223   2.819   24.334   15.889   1.00   0.64   1SG   1809       ATOM   1809   CD2   TYR   223   1.824   26.468   15.629   1.00   0.64   1SG   1810       ATOM   1810   CE1   TYR   223   3.986   24.813   15.344   1.00   0.64   1SG   1811       ATOM   1811   CE2   TYR   223   2.989   26.953   15.083   1.00   0.64   1SG   1812       ATOM   1812   CZ   TYR   223   4.074   26.123   14.941   1.00   0.64   1SG   1813       ATOM   1813   OH   TYR   223   5.276   26.612   14.386   1.00   0.64   1SG   1814       ATOM   1814   C   TYR   223   −1.418   23.133   16.177   1.00   0.64   1SG   1815       ATOM   1815   O   TYR   223   −1.817   23.480   17.289   1.00   0.64   1SG   1816       ATOM   1816   N   HIS   224   −2.021   22.165   15.465   1.00   0.53   1SG   1817       ATOM   1817   CA   HIS   224   −3.214   21.529   15.940   1.00   0.53   1SG   1818       ATOM   1818   ND1   HIS   224   −2.920   18.187   15.263   1.00   0.53   1SG   1819       ATOM   1819   CG   HIS   224   −2.914   19.391   14.592   1.00   0.53   1SG   1820       ATOM   1820   CB   HIS   224   −3.815   20.543   14.921   1.00   0.53   1SG   1821       ATOM   1821   NE2   HIS   224   −1.372   18.026   13.679   1.00   0.53   1SG   1822       ATOM   1822   CD2   HIS   224   −1.962   19.272   13.626   1.00   0.53   1SG   1823       ATOM   1823   CE1   HIS   224   −1.981   17.407   14.677   1.00   0.53   1SG   1824       ATOM   1824   C   HIS   224   −2.920   20.779   17.203   1.00   0.53   1SG   1825       ATOM   1825   O   HIS   224   −3.720   20.781   18.136   1.00   0.53   1SG   1826       ATOM   1826   N   HIS   225   −1.746   20.131   17.273   1.00   0.48   1SG   1827       ATOM   1827   CA   HIS   225   −1.387   19.301   18.388   1.00   0.48   1SG   1828       ATOM   1828   ND1   HIS   225   0.953   19.845   16.129   1.00   0.48   1SG   1829       ATOM   1829   CG   HIS   225   0.930   19.638   17.491   1.00   0.48   1SG   1830       ATOM   1830   CB   HIS   225   −0.701   18.676   18.168   1.00   0.48   1SG   1831       ATOM   1831   NE2   HIS   225   2.476   21.207   17.004   1.00   0.48   1SG   1832       ATOM   1832   CD2   HIS   225   1.868   20.477   18.010   1.00   0.48   1SG   1833       ATOM   1833   CE1   HIS   225   1.894   20.793   15.893   1.00   0.48   1SG   1834       ATOM   1834   C   HIS   225   −1.356   20.082   19.663   1.00   0.48   1SG   1835       ATOM   1835   O   HIS   225   −1.953   19.669   20.657   1.00   0.48   1SG   1836       ATOM   1836   N   GLU   226   −0.676   21.243   19.669   1.00   0.48   1SG   1837       ATOM   1837   CA   GLU   226   −0.549   22.010   20.872   1.00   0.48   1SG   1838       ATOM   1838   CB   GLU   226   0.442   23.179   20.751   1.00   0.48   1SG   1839       ATOM   1839   CG   GLU   226   0.066   24.226   19.704   1.00   0.48   1SG   1840       ATOM   1840   CD   GLU   226   1.141   25.306   19.724   1.00   0.48   1SG   1841       ATOM   1841   OE1   GLU   226   2.096   25.174   20.536   1.00   0.48   1SG   1842       ATOM   1842   OE2   GLU   226   1.023   26.278   18.931   1.00   0.48   1SG   1843       ATOM   1843   C   GLU   226   −1.884   22.554   21.270   1.00   0.48   1SG   1844       ATOM   1844   O   GLU   226   −2.165   22.701   22.457   1.00   0.48   1SG   1845       ATOM   1845   N   LEU   227   −2.740   22.874   20.281   1.00   0.57   1SG   1846       ATOM   1846   CA   LEU   227   −4.011   23.480   20.553   1.00   0.57   1SG   1847       ATOM   1847   CB   LEU   227   −4.796   23.818   19.270   1.00   0.57   1SG   1848       ATOM   1848   CG   LEU   227   −6.054   24.692   19.481   1.00   0.57   1SG   1849       ATOM   1849   CD2   LEU   227   −5.685   26.055   20.087   1.00   0.57   1SG   1850       ATOM   1850   CD1   LEU   227   −7.157   23.970   20.268   1.00   0.57   1SG   1851       ATOM   1851   C   LEU   227   −4.840   22.542   21.375   1.00   0.57   1SG   1852       ATOM   1852   O   LEU   227   −5.526   22.969   22.302   1.00   0.57   1SG   1853       ATOM   1853   N   ARG   228   −4.801   21.236   21.061   1.00   0.55   1SG   1854       ATOM   1854   CA   ARG   228   −5.582   20.262   21.773   1.00   0.55   1SG   1855       ATOM   1855   CB   ARG   228   −5.473   18.844   21.189   1.00   0.55   1SG   1856       ATOM   1856   CG   ARG   228   −6.346   18.583   19.957   1.00   0.55   1SG   1857       ATOM   1857   CD   ARG   228   −6.056   19.491   18.761   1.00   0.55   1SG   1858       ATOM   1858   NE   ARG   228   −6.763   20.782   18.991   1.00   0.55   1SG   1859       ATOM   1859   CZ   ARG   228   −8.009   20.970   18.462   1.00   0.55   1SG   1860       ATOM   1860   NH1   ARG   228   −8.587   19.983   17.717   1.00   0.55   1SG   1861       ATOM   1861   NH2   ARG   228   −8.679   22.140   18.669   1.00   0.55   1SG   1862       ATOM   1862   C   ARG   228   −5.119   20.205   23.197   1.00   0.55   1SG   1863       ATOM   1863   O   ARG   228   −5.889   19.889   24.103   1.00   0.55   1SG   1864       ATOM   1864   N   ARG   229   −3.827   20.493   23.423   1.00   0.49   1SG   1865       ATOM   1865   CA   ARG   229   −3.220   20.426   24.721   1.00   0.49   1SG   1866       ATOM   1866   CB   ARG   229   −1.704   20.670   24.663   1.00   0.49   1SG   1867       ATOM   1867   CG   ARG   229   −0.989   19.616   23.816   1.00   0.49   1SG   1868       ATOM   1868   CD   ARG   229   0.524   19.806   23.721   1.00   0.49   1SG   1869       ATOM   1869   NE   ARG   229   1.046   18.707   22.862   1.00   0.49   1SG   1870       ATOM   1870   CZ   ARG   229   2.359   18.695   22.489   1.00   0.49   1SG   1871       ATOM   1871   NH1   ARG   229   3.210   19.656   22.952   1.00   0.49   1SG   1872       ATOM   1872   NH2   ARG   229   2.818   17.727   21.643   1.00   0.49   1SG   1873       ATOM   1873   C   ARG   229   −3.833   21.443   25.642   1.00   0.49   1SG   1874       ATOM   1874   O   ARG   229   −3.856   21.241   26.856   1.00   0.49   1SG   1875       ATOM   1875   N   VAL   230   −4.321   22.580   25.104   1.00   0.61   1SG   1876       ATOM   1876   CA   VAL   230   −4.867   23.597   25.965   1.00   0.61   1SG   1877       ATOM   1877   CB   VAL   230   −5.315   24.839   25.256   1.00   0.61   1SG   1878       ATOM   1878   CG1   VAL   230   −4.108   25.451   24.526   1.00   0.61   1SG   1879       ATOM   1879   CG2   VAL   230   −6.507   24.492   24.358   1.00   0.61   1SG   1880       ATOM   1880   C   VAL   230   −6.047   23.053   26.709   1.00   0.61   1SG   1881       ATOM   1881   O   VAL   230   −6.672   22.064   26.328   1.00   0.61   1SG   1882       ATOM   1882   N   PRO   231   −6.337   23.711   27.801   1.00   0.61   1SG   1883       ATOM   1883   CA   PRO   231   −7.411   23.278   28.653   1.00   0.61   1SG   1884       ATOM   1884   CD   PRO   231   −5.290   24.388   28.551   1.00   0.61   1SG   1885       ATOM   1885   CB   PRO   231   −7.226   24.024   29.973   1.00   0.61   1SG   1886       ATOM   1886   CG   PRO   231   −5.713   24.295   30.026   1.00   0.61   1SG   1887       ATOM   1887   C   PRO   231   −8.766   23.448   28.063   1.00   0.61   1SG   1888       ATOM   1888   O   PRO   231   −9.667   22.695   28.433   1.00   0.61   1SG   1889       ATOM   1889   N   TYR   232   −8.951   24.420   27.156   1.00   0.40   1SG   1890       ATOM   1890   CA   TYR   232   −10.271   24.596   26.642   1.00   0.40   1SG   1891       ATOM   1891   CB   TYR   232   −10.369   25.745   25.622   1.00   0.40   1SG   1892       ATOM   1892   CG   TYR   232   −10.109   27.016   26.355   1.00   0.40   1SG   1893       ATOM   1893   CD1   TYR   232   −8.822   27.447   26.582   1.00   0.40   1SG   1894       ATOM   1894   CD2   TYR   232   −11.157   27.779   26.818   1.00   0.40   1SG   1895       ATOM   1895   CE1   TYR   232   −8.585   28.621   27.260   1.00   0.40   1SG   1896       ATOM   1896   CE2   TYR   232   −10.926   28.953   27.496   1.00   0.40   1SG   1897       ATOM   1897   CZ   TYR   232   −9.638   29.375   27.718   1.00   0.40   1SG   1898       ATOM   1898   OH   TYR   232   −9.398   30.579   28.414   1.00   0.40   1SG   1899       ATOM   1899   C   TYR   232   −10.661   23.330   25.954   1.00   0.40   1SG   1900       ATOM   1900   O   TYR   232   −11.761   22.819   26.152   1.00   0.40   1SG   1901       ATOM   1901   N   GLU   233   −9.768   22.801   25.098   1.00   0.46   1SG   1902       ATOM   1902   CA   GLU   233   −10.080   21.598   24.385   1.00   0.46   1SG   1903       ATOM   1903   CB   GLU   233   −9.184   21.385   23.155   1.00   0.46   1SG   1904       ATOM   1904   CG   GLU   233   −9.660   22.183   21.939   1.00   0.46   1SG   1905       ATOM   1905   CD   GLU   233   −9.682   23.660   22.296   1.00   0.46   1SG   1906       ATOM   1906   OE1   GLU   233   −8.598   24.211   22.617   1.00   0.46   1SG   1907       ATOM   1907   OE2   GLU   233   −10.788   24.259   22.250   1.00   0.46   1SG   1908       ATOM   1908   C   GLU   233   −10.035   20.356   25.227   1.00   0.46   1SG   1909       ATOM   1909   O   GLU   233   −10.976   19.563   25.206   1.00   0.46   1SG   1910       ATOM   1910   N   TYR   234   −8.950   20.145   26.003   1.00   0.60   1SG   1911       ATOM   1911   CA   TYR   234   −8.819   18.872   26.655   1.00   0.60   1SG   1912       ATOM   1912   CB   TYR   234   −7.372   18.500   27.068   1.00   0.60   1SG   1913       ATOM   1913   CG   TYR   234   −6.928   19.004   28.396   1.00   0.60   1SG   1914       ATOM   1914   CD1   TYR   234   −6.877   20.342   28.694   1.00   0.60   1SG   1915       ATOM   1915   CD2   TYR   234   −6.485   18.095   29.331   1.00   0.60   1SG   1916       ATOM   1916   CE1   TYR   234   −6.443   20.759   29.932   1.00   0.60   1SG   1917       ATOM   1917   CE2   TYR   234   −6.051   18.506   30.568   1.00   0.60   1SG   1918       ATOM   1918   CZ   TYR   234   −6.036   19.845   30.873   1.00   0.60   1SG   1919       ATOM   1919   OH   TYR   234   −5.592   20.278   32.140   1.00   0.60   1SG   1920       ATOM   1920   C   TYR   234   −9.770   18.739   27.797   1.00   0.60   1SG   1921       ATOM   1921   O   TYR   234   −10.285   17.647   28.046   1.00   0.60   1SG   1922       ATOM   1922   N   VAL   235   −10.039   19.840   28.520   1.00   0.66   1SG   1923       ATOM   1923   CA   VAL   235   −10.889   19.742   29.666   1.00   0.66   1SG   1924       ATOM   1924   CB   VAL   235   −12.213   19.070   29.370   1.00   0.66   1SG   1925       ATOM   1925   CG1   VAL   235   −13.091   18.996   30.635   1.00   0.66   1SG   1926       ATOM   1926   CG2   VAL   235   −12.872   19.833   28.209   1.00   0.66   1SG   1927       ATOM   1927   C   VAL   235   −10.031   18.948   30.605   1.00   0.66   1SG   1928       ATOM   1928   O   VAL   235   −8.816   18.946   30.464   1.00   0.66   1SG   1929       ATOM   1929   N   LYS   236   −10.568   18.230   31.591   1.00   0.78   1SG   1930       ATOM   1930   CA   LYS   236   −9.610   17.539   32.396   1.00   0.78   1SG   1931       ATOM   1931   CB   LYS   236   −9.965   17.563   33.894   1.00   0.78   1SG   1932       ATOM   1932   CG   LYS   236   −9.944   18.965   34.509   1.00   0.78   1SG   1933       ATOM   1933   CD   LYS   236   −8.576   19.646   34.450   1.00   0.78   1SG   1934       ATOM   1934   CB   LYS   236   −8.566   21.050   35.061   1.00   0.78   1SG   1935       ATOM   1935   NZ   LYS   236   −7.195   21.607   35.035   1.00   0.78   1SG   1936       ATOM   1936   C   LYS   236   −9.593   16.105   31.970   1.00   0.78   1SG   1937       ATOM   1937   O   LYS   236   −9.593   15.210   32.813   1.00   0.78   1SG   1938       ATOM   1938   N   LEU   237   −9.546   15.842   30.648   1.00   0.70   1SG   1939       ATOM   1939   CA   LEU   237   −9.586   14.480   30.190   1.00   0.70   1SG   1940       ATOM   1940   CD   LEU   237   −10.394   14.293   28.894   1.00   0.70   1SG   1941       ATOM   1941   CD   LEU   237   −11.892   14.622   29.053   1.00   0.70   1SG   1942       ATOM   1942   CD2   LEU   237   −12.700   14.168   27.826   1.00   0.70   1SG   1943       ATOM   1943   CD1   LEU   237   −12.111   16.105   29.395   1.00   0.70   1SG   1944       ATOM   1944   C   LEU   237   −8.196   13.985   29.928   1.00   0.70   1SG   1945       ATOM   1945   O   LEU   237   −7.335   14.693   29.407   1.00   0.70   1SG   1946       ATOM   1946   N   PRO   238   −7.972   12.776   30.378   1.00   0.51   1SG   1947       ATOM   1947   CA   PRO   238   −6.693   12.147   30.126   1.00   0.51   1SG   1948       ATOM   1948   CD   PRO   238   −8.403   12.533   31.748   1.00   0.51   1SG   1949       ATOM   1949   CB   PRO   238   −6.280   11.436   31.418   1.00   0.51   1SG   1950       ATOM   1950   CG   PRO   238   −7.571   11.343   32.240   1.00   0.51   1SG   1951       ATOM   1951   C   PRO   238   −6.632   11.241   28.924   1.00   0.51   1SG   1952       ATOM   1952   O   PRO   238   −7.652   10.988   28.285   1.00   0.51   1SG   1953       ATOM   1953   N   ILE   239   −5.417   10.736   28.616   1.00   0.60   1SG   1954       ATOM   1954   CA   ILE   239   −5.154   9.848   27.516   1.00   0.60   1SG   1955       ATOM   1955   CB   ILE   239   −4.288   10.490   26.478   1.00   0.60   1SG   1956       ATOM   1956   CG2   ILE   239   −2.942   10.819   27.143   1.00   0.60   1SG   1957       ATOM   1957   CG1   ILE   239   −4.170   9.623   25.219   1.00   0.60   1SG   1958       ATOM   1958   CD1   ILE   239   −3.573   10.373   24.028   1.00   0.60   1SG   1959       ATOM   1959   C   ILE   239   −4.384   8.692   28.073   1.00   0.60   1SG   1960       ATOM   1960   O   ILE   239   −3.729   8.809   29.107   1.00   0.60   1SG   1961       ATOM   1961   N   ARG   240   −4.478   7.514   27.424   1.00   0.78   1SG   1962       ATOM   1962   CA   ARG   240   −3.739   6.385   27.906   1.00   0.78   1SG   1963       ATOM   1963   CB   ARG   240   −4.413   5.023   27.672   1.00   0.78   1SG   1964       ATOM   1964   CG   ARG   240   −3.585   3.858   28.219   1.00   0.78   1SG   1965       ATOM   1965   CD   ARG   240   −4.002   2.478   27.703   1.00   0.78   1SG   1966       ATOM   1966   NE   ARG   240   −3.405   2.318   26.350   1.00   0.78   1SG   1967       ATOM   1967   CZ   ARG   240   −2.720   1.182   26.031   1.00   0.78   1SG   1968       ATOM   1968   NH1   ARG   240   −2.577   0.180   26.945   1.00   0.78   1SG   1969       ATOM   1969   NH2   ARG   240   −2.163   1.048   24.796   1.00   0.78   1SG   1970       ATOM   1970   C   ARG   240   −2.444   6.353   27.158   1.00   0.78   1SG   1971       ATOM   1971   O   ARG   240   −2.368   6.666   25.969   1.00   0.78   1SG   1972       ATOM   1972   N   THR   241   −1.371   5.992   27.877   1.00   0.69   1SG   1973       ATOM   1973   CA   THR   241   −0.069   5.887   27.288   1.00   0.69   1SG   1974       ATOM   1974   CB   THR   241   0.846   6.993   27.691   1.00   0.69   1SG   1975       ATOM   1975   OG1   THR   241   2.129   6.762   27.133   1.00   0.69   1SG   1976       ATOM   1976   CG2   THR   241   0.927   7.035   29.223   1.00   0.69   1SG   1977       ATOM   1977   C   THR   241   0.548   4.623   27.799   1.00   0.69   1SG   1978       ATOM   1978   O   THR   241   0.073   4.056   28.780   1.00   0.69   1SG   1979       ATOM   1979   N   ASN   242   1.628   4.142   27.146   1.00   0.41   1SG   1980       ATOM   1980   CA   ASN   242   2.216   2.907   27.597   1.00   0.41   1SG   1981       ATOM   1981   CB   ASN   242   2.356   1.870   26.465   1.00   0.41   1SG   1982       ATOM   1982   CG   ASN   242   2.505   0.466   27.040   1.00   0.41   1SG   1983       ATOM   1983   OD1   ASN   242   3.559   0.065   27.530   1.00   0.41   1SG   1984       ATOM   1984   ND2   ASN   242   1.403   0.326   26.959   1.00   0.41   1SG   1985       ATOM   1985   C   ASN   242   3.584   3.197   28.143   1.00   0.41   1SG   1986       ATOM   1986   O   ASN   242   4.132   4.280   27.951   1.00   0.41   1SG   1987       ATOM   1987   N   ILE   243   4.167   2.223   28.875   1.00   0.33   1SG   1988       ATOM   1988   CA   ILE   243   5.484   2.374   29.433   1.00   0.33   1SG   1989       ATOM   1989   CB   ILE   243   5.974   1.212   30.243   1.00   0.33   1SG   1990       ATOM   1990   CG2   ILE   243   7.466   1.453   30.523   1.00   0.33   1SG   1991       ATOM   1991   CG2   ILE   243   5.141   1.020   31.516   1.00   0.33   1SG   1992       ATOM   1992   CD1   ILE   243   5.633   0.162   32.344   1.00   0.33   1SG   1993       ATOM   1993   C   ILE   243   6.447   2.507   28.297   1.00   0.33   1SG   1994       ATOM   1994   O   ILE   243   7.410   3.269   28.375   1.00   0.33   1SG   1995       ATOM   1995   N   SER   244   6.233   1.721   27.226   1.00   0.63   1SG   1996       ATOM   1996   CA   SER   244   7.061   1.834   26.056   1.00   0.63   1SG   1997       ATOM   1997   CB   SER   244   8.079   0.696   25.889   1.00   0.63   1SG   1998       ATOM   1998   OG   SER   244   8.827   0.880   24.698   1.00   0.63   1SG   1999       ATOM   1999   C   SER   244   6.115   1.776   24.907   1.00   0.63   1SG   2000       ATOM   2000   O   SER   244   5.161   1.003   24.954   1.00   0.63   1SG   2001       ATOM   2001   N   LYS   245   6.282   2.565   23.823   1.00   0.98   1SG   2002       ATOM   2002   CA   LYS   245   5.167   2.268   22.987   1.00   0.98   1SG   2003       ATOM   2003   CB   LYS   245   3.994   3.209   22.785   1.00   0.98   1SG   2004       ATOM   2004   CG   LYS   245   2.852   2.976   23.778   1.00   0.98   1SG   2005       ATOM   2005   CD   LYS   245   2.070   1.675   23.536   1.00   0.98   1SG   2006       ATOM   2006   CB   LYS   245   2.926   0.408   23.484   1.00   0.98   1SG   2007       ATOM   2007   NZ   LYS   245   2.071   0.794   23.325   1.00   0.98   1SG   2008       ATOM   2008   C   LYS   245   5.346   1.736   21.646   1.00   0.98   1SG   2009       ATOM   2009   O   LYS   245   6.276   1.013   21.306   1.00   0.98   1SG   2010       ATOM   2010   N   GLU   246   4.236   1.996   20.935   1.00   0.86   1SG   2011       ATOM   2011   CA   GLU   246   3.918   1.492   19.644   1.00   0.86   1SG   2012       ATOM   2012   CB   GLU   246   2.410   1.472   19.328   1.00   0.86   1SG   2013       ATOM   2013   CG   GLU   246   2.103   0.972   17.917   1.00   0.86   1SG   2014       ATOM   2014   CD   GLU   246   2.545   −0.478   17.847   1.00   0.86   1SG   2015       ATOM   2015   OE1   GLU   246   2.861   −1.042   18.928   1.00   0.86   1SG   2016       ATOM   2016   OE2   GLU   246   2.588   −1.037   16.719   1.00   0.86   1SG   2017       ATOM   2017   C   GLU   246   4.641   2.094   18.482   1.00   0.86   1SG   2018       ATOM   2018   O   GLU   246   4.826   1.388   17.494   1.00   0.86   1SG   2019       ATOM   2019   N   ALA   247   5.024   3.390   18.470   1.00   0.46   1SG   2020       ATOM   2020   CA   ALA   247   5.659   3.715   17.214   1.00   0.46   1SG   2021       ATOM   2021   CB   ALA   247   4.711   4.330   16.175   1.00   0.46   1SG   2022       ATOM   2022   C   ALA   247   6.815   4.657   17.342   1.00   0.46   1SG   2023       ATOM   2023   O   ALA   247   6.742   5.628   18.075   1.00   0.46   1SG   2024       ATOM   2024   N   PRO   248   7.922   4.412   16.693   1.00   0.44   1SG   2025       ATOM   2025   CA   PRO   248   8.969   5.407   16.764   1.00   0.44   1SG   2026       ATOM   2026   CD   PRO   248   8.468   3.066   16.708   1.00   0.44   1SG   2027       ATOM   2027   CB   PRO   248   10.269   4.644   17.031   1.00   0.44   1SG   2028       ATOM   2028   CG   PRO   248   9.979   3.234   16.493   1.00   0.44   1SG   2029       ATOM   2029   C   PRO   248   9.033   6.216   15.494   1.00   0.44   1SG   2030       ATOM   2030   O   PRO   248   8.766   5.639   14.442   1.00   0.44   1SG   2031       ATOM   2031   N   PRO   249   9.311   7.497   15.523   1.00   0.66   1SG   2032       ATOM   2032   CA   PRO   249   9.547   8.153   14.254   1.00   0.66   1SG   2033       ATOM   2033   CD   PRO   249   8.420   8.296   16.348   1.00   0.66   1SG   2034       ATOM   2034   CB   PRO   249   9.028   9.576   14.381   1.00   0.66   1SG   2035       ATOM   2035   CG   PRO   249   7.949   9.466   15.469   1.00   0.66   1SG   2036       ATOM   2036   C   PRO   249   10.987   8.062   13.822   1.00   0.66   1SG   2037       ATOM   2037   O   PRO   249   11.865   8.414   14.610   1.00   0.66   1SG   2038       ATOM   2038   N   HIS   250   11.257   7.574   12.592   1.00   0.63   1SG   2039       ATOM   2039   CA   HIS   250   12.605   7.413   12.111   1.00   0.63   1SG   2040       ATOM   2040   ND1   HIS   250   15.124   6.211   10.198   1.00   0.63   1SG   2041       ATOM   2041   CG   HIS   250   14.214   5.743   11.118   1.00   0.63   1SG   2042       ATOM   2042   CB   HIS   250   12.790   6.194   11.205   1.00   0.63   1SG   2043       ATOM   2043   NE2   HIS   250   16.200   4.728   11.458   1.00   0.63   1SG   2044       ATOM   2044   CD2   HIS   250   14.888   4.838   11.880   1.00   0.63   1SG   2045       ATOM   2045   CE1   HIS   250   16.294   5.571   10.446   1.00   0.63   1SG   2046       ATOM   2046   C   HIS   250   13.212   8.577   11.378   1.00   0.63   1SG   2047       ATOM   2047   O   HIS   250   14.425   8.761   11.438   1.00   0.63   1SG   2048       ATOM   2048   N   ASN   251   12.434   9.402   10.648   1.00   0.64   1SG   2049       ATOM   2049   CA   ASN   251   13.163   10.250   9.740   1.00   0.64   1SG   2050       ATOM   2050   CB   ASN   251   12.365   10.770   8.539   1.00   0.64   1SG   2051       ATOM   2051   CG   ASN   251   13.380   11.158   7.463   1.00   0.64   1SG   2052       ATOM   2052   OD1   ASN   251   13.018   11.675   6.407   1.00   0.64   1SG   2053       ATOM   2053   ND2   ASN   251   14.688   10.882   7.719   1.00   0.64   1SG   2054       ATOM   2054   C   ASN   251   13.858   11.387   10.415   1.00   0.64   1SG   2055       ATOM   2055   O   ASN   251   13.282   12.429   10.730   1.00   0.64   1SG   2056       ATOM   2056   N   ILE   252   15.163   11.154   10.648   1.00   0.77   1SG   2057       ATOM   2057   CA   ILE   252   16.127   12.022   11.260   1.00   0.77   1SG   2058       ATOM   2058   CB   ILE   252   17.364   11.281   11.673   1.00   0.77   1SG   2059       ATOM   2059   CG2   ILE   252   18.010   10.696   10.407   1.00   0.77   1SG   2060       ATOM   2060   CG1   ILE   252   18.298   12.191   12.488   1.00   0.77   1SG   2061       ATOM   2061   CD1   ILE   252   17.714   12.577   13.844   1.00   0.77   1SG   2062       ATOM   2062   C   ILE   252   16.590   13.130   10.362   1.00   0.77   1SG   2063       ATOM   2063   O   ILE   252   16.925   14.204   10.854   1.00   0.77   1SG   2064       ATOM   2064   N   GLN   253   16.656   12.905   9.034   1.00   0.81   1SG   2065       ATOM   2065   CA   GLN   253   17.328   13.868   8.204   1.00   0.81   1SG   2066       ATOM   2066   CB   GLN   253   17.358   13.489   6.710   1.00   0.81   1SG   2067       ATOM   2067   CG   GLN   253   18.297   14.382   5.891   1.00   0.81   1SG   2068       ATOM   2068   CD   GLN   253   18.537   13.732   4.533   1.00   0.81   1SG   2069       ATOM   2069   OE1   GLN   253   19.679   13.546   4.113   1.00   0.81   1SG   2070       ATOM   2070   NE2   GLN   253   17.432   13.383   3.821   1.00   0.81   1SG   2071       ATOM   2071   C   GLN   253   16.761   15.249   8.334   1.00   0.81   1SG   2072       ATOM   2072   O   GLN   253   17.387   16.106   8.958   1.00   0.81   1SG   2073       ATOM   2073   N   ILE   254   15.558   15.515   7.786   1.00   0.85   1SG   2074       ATOM   2074   CA   ILE   254   15.104   16.874   7.892   1.00   0.85   1SG   2075       ATOM   2075   CB   ILE   254   16.088   17.851   7.295   1.00   0.85   1SG   2076       ATOM   2076   CG2   ILE   254   16.202   17.541   5.793   1.00   0.85   1SG   2077       ATOM   2077   CG1   ILE   254   15.720   19.310   7.607   1.00   0.85   1SG   2078       ATOM   2078   CD1   ILE   254   16.809   20.301   7.192   1.00   0.85   1SG   2079       ATOM   2079   C   ILE   254   13.835   17.039   7.118   1.00   0.85   1SG   2080       ATOM   2080   O   ILE   254   13.462   16.185   6.315   1.00   0.85   1SG   2081       ATOM   2081   N   PHE   255   13.136   18.167   7.363   1.00   0.90   1SG   2082       ATOM   2082   CA   PHE   255   11.995   18.534   6.581   1.00   0.90   1SG   2083       ATOM   2083   CB   PHE   255   10.939   17.456   6.331   1.00   0.90   1SG   2084       ATOM   2084   CG   PHE   255   10.240   17.920   5.093   1.00   0.90   1SG   2085       ATOM   2085   CD1   PHE   255   10.929   17.931   3.899   1.00   0.90   1SG   2086       ATOM   2086   CD2   PHE   255   8.953   18.405   5.112   1.00   0.90   1SG   2087       ATOM   2087   CE1   PHE   255   10.332   18.338   2.733   1.00   0.90   1SG   2088       ATOM   2088   CE2   PHE   255   8.347   18.822   3.950   1.00   0.90   1SG   2089       ATOM   2089   CZ   PHE   255   9.031   18.779   2.758   1.00   0.90   1SG   2090       ATOM   2090   C   PHE   255   11.365   19.748   7.182   1.00   0.90   1SG   2091       ATOM   2091   O   PHE   255   12.059   20.725   7.452   1.00   0.90   1SG   2092       ATOM   2092   N   VAL   256   10.028   19.739   7.365   1.00   0.79   1SG   2093       ATOM   2093   CA   VAL   256   9.332   20.902   7.854   1.00   0.79   1SG   2094       ATOM   2094   CB   VAL   256   7.841   20.829   7.673   1.00   0.79   1SG   2095       ATOM   2095   CG1   VAL   256   7.532   20.790   6.169   1.00   0.79   1SG   2096       ATOM   2096   CG2   VAL   256   7.305   19.613   8.446   1.00   0.79   1SG   2097       ATOM   2097   C   VAL   256   9.584   21.083   9.314   1.00   0.79   1SG   2098       ATOM   2098   O   VAL   256   8.661   21.366   10.074   1.00   0.79   1SG   2099       ATOM   2099   N   GLY   257   10.842   20.947   9.756   1.00   0.59   1SG   2100       ATOM   2100   CA   GLY   257   11.083   21.128   11.151   1.00   0.59   1SG   2101       ATOM   2101   C   GLY   257   12.556   20.991   11.360   1.00   0.59   1SG   2102       ATOM   2102   O   GLY   257   13.251   20.351   10.572   1.00   0.59   1SG   2103       ATOM   2103   N   SER   258   13.064   21.599   12.449   1.00   0.44   1SG   2104       ATOM   2104   CA   SER   258   14.465   21.534   12.747   1.00   0.44   1SG   2105       ATOM   2105   CB   SER   258   14.914   22.495   13.868   1.00   0.44   1SG   2106       ATOM   2106   OG   SER   258   16.306   22.357   14.115   1.00   0.44   1SG   2107       ATOM   2107   C   SER   258   14.780   20.141   13.198   1.00   0.44   1SG   2108       ATOM   2108   O   SER   258   13.910   19.400   13.654   1.00   0.44   1SG   2109       ATOM   2109   N   ALA   259   16.056   19.748   13.020   1.00   0.36   1SG   2110       ATOM   2110   CA   ALA   259   16.571   18.464   13.392   1.00   0.36   1SG   2111       ATOM   2111   CB   ALA   259   17.983   18.215   12.839   1.00   0.36   1SG   2112       ATOM   2112   C   ALA   259   16.664   18.339   14.876   1.00   0.36   1SG   2113       ATOM   2113   O   ALA   259   16.465   17.258   15.419   1.00   0.36   1SG   2114       ATOM   2114   N   TYR   260   16.931   19.452   15.578   1.00   0.45   1SG   2115       ATOM   2115   CA   TYR   260   17.282   19.416   16.969   1.00   0.45   1SG   2116       ATOM   2116   CB   TYR   260   17.388   20.834   17.573   1.00   0.45   1SG   2117       ATOM   2117   CG   TYR   260   17.751   20.704   19.015   1.00   0.45   1SG   2118       ATOM   2118   CD1   TYR   260   16.787   20.523   19.979   1.00   0.45   1SG   2119       ATOM   2119   CD2   TYR   260   19.071   20.773   19.401   1.00   0.45   1SG   2120       ATOM   2120   CE1   TYR   260   17.125   20.399   21.304   1.00   0.45   1SG   2121       ATOM   2121   CE2   TYR   260   19.419   20.650   20.726   1.00   0.45   1SG   2122       ATOM   2122   CZ   TYR   260   18.444   20.460   21.677   1.00   0.45   1SG   2123       ATOM   2123   OH   TYR   260   18.797   20.332   23.037   1.00   0.45   1SG   2124       ATOM   2124   C   TYR   260   16.287   18.637   17.780   1.00   0.45   1SG   2125       ATOM   2125   O   TYR   260   16.677   17.766   18.556   1.00   0.45   1SG   2126       ATOM   2126   N   PHE   261   14.979   18.897   17.622   1.00   0.54   1SG   2127       ATOM   2127   CA   PHE   261   14.025   18.214   18.454   1.00   0.54   1SG   2128       ATOM   2128   CB   PHE   261   12.578   18.637   18.142   1.00   0.54   1SG   2129       ATOM   2129   CG   PHE   261   11.655   17.816   18.978   1.00   0.54   1SG   2130       ATOM   2130   CD1   PHE   261   11.197   16.601   18.520   1.00   0.54   1SG   2131       ATOM   2131   CD2   PHE   261   11.245   18.255   20.215   1.00   0.54   1SG   2132       ATOM   2132   CE1   PHE   261   10.345   15.836   19.281   1.00   0.54   1SG   2133       ATOM   2133   CE2   PHE   261   10.393   17.494   20.982   1.00   0.54   1SG   2134       ATOM   2134   CZ   PHE   261   9.942   16.283   20.515   1.00   0.54   1SG   2135       ATOM   2135   C   PHE   261   14.128   16.739   18.238   1.00   0.54   1SG   2136       ATOM   2136   O   PHE   261   14.251   15.971   19.192   1.00   0.54   1SG   2137       ATOM   2137   N   VAL   262   14.096   16.302   16.968   1.00   0.51   1SG   2138       ATOM   2138   CA   VAL   262   14.118   14.897   16.696   1.00   0.51   1SG   2139       ATOM   2139   CB   VAL   262   13.875   14.568   15.253   1.00   0.51   1SG   2140       ATOM   2140   CG1   VAL   262   15.031   15.124   14.415   1.00   0.51   1SG   2141       ATOM   2141   CG2   VAL   262   13.696   13.046   15.127   1.00   0.51   1SG   2142       ATOM   2142   C   VAL   262   15.437   14.322   17.098   1.00   0.51   1SG   2143       ATOM   2143   O   VAL   262   15.496   13.244   17.686   1.00   0.51   1SG   2144       ATOM   2144   N   LEU   263   16.539   15.027   16.795   1.00   0.52   1SG   2145       ATOM   2145   CA   LEU   263   17.829   14.497   17.108   1.00   0.52   1SG   2146       ATOM   2146   CB   LEU   263   19.003   15.305   16.517   1.00   0.52   1SG   2147       ATOM   2147   CG   LEU   263   19.267   15.055   15.014   1.00   0.52   1SG   2148       ATOM   2148   CD2   LEU   263   20.595   15.694   14.581   1.00   0.52   1SG   2149       ATOM   2149   CD1   LEU   263   18.095   15.485   14.121   1.00   0.52   1SG   2150       ATOM   2150   C   LEU   263   18.016   14.402   18.586   1.00   0.52   1SG   2151       ATOM   2151   O   LEU   263   18.597   13.435   19.071   1.00   0.52   1SG   2152       ATOM   2152   N   SER   264   17.578   15.413   19.359   1.00   0.56   1SG   2153       ATOM   2153   CA   SER   264   17.838   15.305   20.763   1.00   0.56   1SG   2154       ATOM   2154   CB   SER   264   17.510   16.604   21.518   1.00   0.56   1SG   2155       ATOM   2155   OG   SER   264   18.336   17.660   21.049   1.00   0.56   1SG   2156       ATOM   2156   C   SER   264   17.036   14.210   21.409   1.00   0.56   1SG   2157       ATOM   2157   O   SER   264   17.587   13.195   21.832   1.00   0.56   1SG   2158       ATOM   2158   N   GLN   265   15.707   14.422   21.547   1.00   0.51   1SG   2159       ATOM   2159   CA   GLN   265   14.869   13.472   22.233   1.00   0.51   1SG   2160       ATOM   2160   CB   GLN   265   13.832   14.135   23.159   1.00   0.51   1SG   2161       ATOM   2161   CG   GLN   265   12.786   15.018   22.488   1.00   0.51   1SG   2162       ATOM   2162   CD   GLN   265   11.906   15.550   23.614   1.00   0.51   1SG   2163       ATOM   2163   OE1   GLN   265   10.874   14.971   23.950   1.00   0.51   1SG   2164       ATOM   2164   NE2   GLN   265   12.341   16.680   24.234   1.00   0.51   1SG   2165       ATOM   2165   C   GLN   265   14.187   12.418   21.406   1.00   0.51   1SG   2166       ATOM   2166   O   GLN   265   14.122   11.257   21.798   1.00   0.51   1SG   2167       ATOM   2167   N   ALA   266   13.668   12.780   20.224   1.00   0.31   1SG   2168       ATOM   2168   CA   ALA   266   12.790   11.902   19.494   1.00   0.31   1SG   2169       ATOM   2169   CB   ALA   266   12.273   12.551   18.200   1.00   0.31   1SG   2170       ATOM   2170   C   ALA   266   13.438   10.605   19.110   1.00   0.31   1SG   2171       ATOM   2171   O   ALA   266   12.828   9.544   19.225   1.00   0.31   1SG   2172       ATOM   2172   N   PHE   267   14.699   10.624   18.660   1.00   0.27   1SG   2173       ATOM   2173   CA   PHE   267   15.254   9.407   18.142   1.00   0.27   1SG   2174       ATOM   2174   CB   PHE   267   16.695   9.557   17.612   1.00   0.27   1SG   2175       ATOM   2175   CG   PHE   267   17.625   9.636   18.775   1.00   0.27   1SG   2176       ATOM   2176   CD1   PHE   267   17.852   10.826   19.421   1.00   0.27   1SG   2177       ATOM   2177   CD2   PHE   267   18.255   8.503   19.239   1.00   0.27   1SG   2178       ATOM   2178   CE1   PHE   267   18.706   10.890   20.498   1.00   0.27   1SG   2179       ATOM   2179   CE2   PHE   267   19.111   8.559   20.315   1.00   0.27   1SG   2180       ATOM   2180   CZ   PHE   267   19.341   9.757   20.947   1.00   0.27   1SG   2181       ATOM   2181   C   PHE   267   15.304   8.368   19.221   1.00   0.27   1SG   2182       ATOM   2182   O   PHE   267   15.132   7.181   18.952   1.00   0.27   1SG   2183       ATOM   2183   N   VAL   268   15.541   8.796   20.472   1.00   0.45   1SG   2184       ATOM   2184   CA   VAL   268   15.777   7.894   21.561   1.00   0.45   1SG   2185       ATOM   2185   CB   VAL   268   16.371   8.0557   22.764   1.00   0.45   1SG   2186       ATOM   2186   CG1   VAL   268   15.310   9.428   23.439   1.00   0.45   1SG   2187       ATOM   2187   CG2   VAL   268   16.954   7.458   23.659   1.00   0.45   1SG   2188       ATOM   2188   C   VAL   268   14.573   7.102   21.992   1.00   0.45   1SG   2189       ATOM   2189   O   VAL   268   14.741   5.991   22.495   1.00   0.45   1SG   2190       ATOM   2190   N   LYS   269   13.335   7.626   21.859   1.00   0.56   1SG   2191       ATOM   2191   CA   LYS   269   12.226   6.859   22.364   1.00   0.56   1SG   2192       ATOM   2192   CB   LYS   269   10.898   7.636   22.377   1.00   0.56   1SG   2193       ATOM   2193   CG   LYS   269   10.878   8.579   23.591   1.00   0.56   1SG   2194       ATOM   2194   CD   LYS   269   9.880   9.736   23.541   1.00   0.56   1SG   2195       ATOM   2195   CE   LYS   269   10.499   11.048   23.053   1.00   0.56   1SG   2196       ATOM   2196   NZ   LYS   269   11.513   11.518   24.026   1.00   0.56   1SG   2197       ATOM   2197   C   LYS   269   12.170   5.555   21.639   1.00   0.56   1SG   2198       ATOM   2198   O   LYS   269   12.063   5.503   20.415   1.00   0.56   1SG   2199       ATOM   2199   N   TYR   270   12.237   4.451   22.415   1.00   0.54   1SG   2200       ATOM   2200   CA   TYR   270   12.449   3.159   21.831   1.00   0.54   1SG   2201       ATOM   2201   CB   TYR   270   13.336   2.256   22.705   1.00   0.54   1SG   2202       ATOM   2202   CG   TYR   270   13.859   1.152   21.854   1.00   0.54   1SG   2203       ATOM   2203   CD1   TYR   270   14.964   1.366   21.060   1.00   0.54   1SG   2204       ATOM   2204   CD2   TYR   270   13.264   −0.087   21.845   1.00   0.54   1SG   2205       ATOM   2205   CE1   TYR   270   15.469   0.364   20.266   1.00   0.54   1SG   2206       ATOM   2206   CE2   TYR   270   13.764   −1.093   21.052   1.00   0.54   1SG   2207       ATOM   2207   CZ   TYR   270   14.867   −0.869   20.261   1.00   0.54   1SG   2208       ATOM   2208   OH   TYR   270   15.384   −1.899   19.445   1.00   0.54   1SG   2209       ATOM   2209   C   TYR   270   11.158   2.459   21.592   1.00   0.54   1SG   2210       ATOM   2210   O   TYR   270   10.283   2.442   22.453   1.00   0.54   1SG   2211       ATOM   2211   N   ILE   271   11.044   1.841   20.397   1.00   0.55   1SG   2212       ATOM   2212   CA   ILE   271   9.883   1.127   19.960   1.00   0.55   1SG   2213       ATOM   2213   CB   ILE   271   9.937   0.723   18.518   1.00   0.55   1SG   2214       ATOM   2214   CG2   ILE   271   11.110   −0.258   18.332   1.00   0.55   1SG   2215       ATOM   2215   CG1   ILE   271   8.570   0.160   18.093   1.00   0.55   1SG   2216       ATOM   2216   CD1   ILE   271   8.405   0.008   16.584   1.00   0.55   1SG   2217       ATOM   2217   C   ILE   271   9.711   −0.113   20.758   1.00   0.55   1SG   2218       ATOM   2218   O   ILE   271   10.683   −0.752   21.156   1.00   0.55   1SG   2219       ATOM   2219   N   PHE   272   8.444   −0.497   21.010   1.00   0.54   1SG   2220       ATOM   2220   CA   PHE   272   8.276   −1.665   21.821   1.00   0.54   1SG   2221       ATOM   2221   CB   PHE   272   6.915   −1.762   22.521   1.00   0.54   1SG   2222       ATOM   2222   CG   PHE   272   7.219   −2.613   23.693   1.00   0.54   1SG   2223       ATOM   2223   CD1   PHE   272   7.283   −3.979   23.584   1.00   0.54   1SG   2224       ATOM   2224   CD2   PHE   272   7.491   −2.013   24.898   1.00   0.54   1SG   2225       ATOM   2225   CE1   PHE   272   7.586   −4.743   24.681   1.00   0.54   1SG   2226       ATOM   2226   CE2   PHE   272   7.794   −2.766   26.002   1.00   0.54   1SG   2227       ATOM   2227   CZ   PHE   272   7.844   −4.131   25.882   1.00   0.54   1SG   2228       ATOM   2228   C   PHE   272   8.407   −2.879   20.947   1.00   0.54   1SG   2229       ATOM   2229   O   PHE   272   7.665   −3.047   19.979   1.00   0.54   1SG   2230       ATOM   2230   N   ASN   273   9.435   −3.707   21.239   1.00   0.36   1SG   2231       ATOM   2231   CA   ASN   273   9.718   −4.948   20.563   1.00   0.36   1SG   2232       ATOM   2232   CB   ASN   273   11.181   −5.393   20.732   1.00   0.36   1SG   2233       ATOM   2233   CG   ASN   273   12.046   −4.509   19.846   1.00   0.36   1SG   2234       ATOM   2234   OD1   ASN   273   13.033   −3.924   20.290   1.00   0.36   1SG   2235       ATOM   2235   ND2   ASN   273   11.664   −4.413   18.544   1.00   0.36   1SG   2236       ATOM   2236   C   ASN   273   8.859   −6.091   21.033   1.00   0.36   1SG   2237       ATOM   2237   O   ASN   273   8.395   −6.889   20.220   1.00   0.36   1SG   2238       ATOM   2238   N   ASN   274   8.625   −6.209   22.358   1.00   0.27   1SG   2239       ATOM   2239   CA   ASN   274   7.945   −7.368   22.878   1.00   0.27   1SG   2240       ATOM   2240   CB   ASN   274   8.202   −7.614   24.377   1.00   0.27   1SG   2241       ATOM   2241   CG   ASN   274   9.649   −8.054   24.555   1.00   0.27   1SG   2242       ATOM   2242   OD1   ASN   274   10.111   −8.982   23.895   1.00   0.27   1SG   2243       ATOM   2243   ND2   ASN   274   10.385   −7.373   25.473   1.00   0.27   1SG   2244       ATOM   2244   C   ASN   274   6.471   −7.233   22.679   1.00   0.27   1SG   2245       ATOM   2245   O   ASN   274   5.845   −6.264   23.106   1.00   0.27   1SG   2246       ATOM   2246   N   SER   275   5.873   −8.245   22.021   1.00   0.40   1SG   2247       ATOM   2247   CA   SER   275   4.469   −8.195   21.744   1.00   0.40   1SG   2248       ATOM   2248   CB   SER   275   4.023   −9.230   20.698   1.00   0.40   1SG   2249       ATOM   2249   OG   SER   275   4.650   −8.963   19.453   1.00   0.40   1SG   2250       ATOM   2250   C   SER   275   3.727   −8.479   23.006   1.00   0.40   1SG   2251       ATOM   2251   O   SER   275   4.031   −9.435   23.717   1.00   0.40   1SG   2252       ATOM   2252   N   ILE   276   2.730   −7.634   23.327   1.00   0.50   1SG   2253       ATOM   2253   CA   ILE   276   1.958   −7.887   24.499   1.00   0.50   1SG   2254       ATOM   2254   CB   ILE   276   2.109   −6.838   25.561   1.00   0.50   1SG   2255       ATOM   2255   CG2   ILE   276   1.129   −7.176   26.698   1.00   0.50   1SG   2256       ATOM   2256   CG1   ILE   276   3.575   −6.777   26.027   1.00   0.50   1SG   2257       ATOM   2257   CD1   ILE   276   4.068   −8.085   26.647   1.00   0.50   1SG   2258       ATOM   2258   C   ILE   276   0.536   −7.939   24.072   1.00   0.50   1SG   2259       ATOM   2259   O   ILE   276   0.052   −7.077   23.335   1.00   0.50   1SG   2260       ATOM   2260   N   VAL   277   −0.170   −8.993   24.511   1.00   0.49   1SG   2261       ATOM   2261   CA   VAL   277   −1.542   −9.093   24.143   1.00   0.49   1SG   2262       ATOM   2262   CB   VAL   277   −2.043   −10.512   24.116   1.00   0.49   1SG   2263       ATOM   2263   CG1   VAL   277   −1.376   −11.225   22.927   1.00   0.49   1SG   2264       ATOM   2264   CG2   VAL   277   −1.718   −11.193   25.460   1.00   0.49   1SG   2265       ATOM   2265   C   VAL   277   −2.322   −8.292   25.132   1.00   0.49   1SG   2266       ATOM   2266   O   VAL   277   −2.766   −8.775   26.171   1.00   0.49   1SG   2267       ATOM   2267   N   GLN   278   −2.518   −7.006   24.811   1.00   0.40   1SG   2268       ATOM   2268   CA   GLN   278   −3.303   −6.177   25.667   1.00   0.40   1SG   2269       ATOM   2269   CB   GLN   278   −3.405   −4.712   25.203   1.00   0.40   1SG   2270       ATOM   2270   CG   GLN   278   −2.119   −3.902   25.369   1.00   0.40   1SG   2271       ATOM   2271   CD   GLN   278   −1.931   −3.618   26.856   1.00   0.40   1SG   2272       ATOM   2272   OE1   GLN   278   −2.607   −4.189   27.711   1.00   0.40   1SG   2273       ATOM   2273   NE2   GLN   278   −0.977   −2.704   27.175   1.00   0.40   1SG   2274       ATOM   2274   C   GLN   278   −4.668   −6.745   25.640   1.00   0.40   1SG   2275       ATOM   2275   O   GLN   278   −5.428   −6.618   26.599   1.00   0.40   1SG   2276       ATOM   2276   N   ASP   279   −5.004   −7.395   24.511   1.00   0.40   1SG   2277       ATOM   2277   CA   ASP   279   −6.311   −7.944   24.350   1.00   0.40   1SG   2278       ATOM   2278   CB   ASP   279   −6.429   −8.749   23.033   1.00   0.40   1SG   2279       ATOM   2279   CG   ASP   279   −6.302   −7.762   21.861   1.00   0.40   1SG   2280       ATOM   2280   OD1   ASP   279   −5.530   −6.776   22.017   1.00   0.40   1SG   2281       ATOM   2281   OD2   ASP   279   −7.017   −7.949   20.839   1.00   0.40   1SG   2282       ATOM   2282   C   ASP   279   −6.603   −8.848   25.510   1.00   0.40   1SG   2283       ATOM   2283   O   ASP   279   −7.669   −8.764   26.114   1.00   0.40   1SG   2284       ATOM   2284   N   PHE   280   −5.679   −9.741   25.897   1.00   0.56   1SG   2285       ATOM   2285   CA   PHE   280   −6.110   −10.612   26.957   1.00   0.56   1SG   2286       ATOM   2286   CB   PHE   280   −5.623   −12.063   26.871   1.00   0.56   1SG   2287       ATOM   2287   CG   PHE   280   −6.950   −12.658   26.561   1.00   0.56   1SG   2288       ATOM   2288   CD1   PHE   280   −7.764   −12.971   27.629   1.00   0.56   1SG   2289       ATOM   2289   CD2   PHE   280   −7.418   −12.841   25.279   1.00   0.56   1SG   2290       ATOM   2290   CE1   PHE   280   −9.015   −13.507   27.444   1.00   0.56   1SG   2291       ATOM   2291   CE2   PHE   280   −8.674   −13.378   25.089   1.00   0.56   1SG   2292       ATOM   2292   CZ   PHE   280   −9.472   −13.712   26.163   1.00   0.56   1SG   2293       ATOM   2293   C   PHE   280   −6.183   −10.097   28.363   1.00   0.56   1SG   2294       ATOM   2294   O   PHE   280   −7.097   −10.512   29.078   1.00   0.56   1SG   2295       ATOM   2295   N   PHE   281   −5.292   −9.198   28.829   1.00   0.54   1SG   2296       ATOM   2296   CA   PHE   281   −5.508   −8.930   30.219   1.00   0.54   1SG   2297       ATOM   2297   CB   PHE   281   −4.401   −9.317   31.225   1.00   0.54   1SG   2298       ATOM   2298   CG   PHE   281   −3.026   −9.025   30.752   1.00   0.54   1SG   2299       ATOM   2299   CD1   PHE   281   −2.531   −7.748   30.718   1.00   0.54   1SG   2300       ATOM   2300   CD2   PHE   281   −2.216   −10.077   30.387   1.00   0.54   1SG   2301       ATOM   2301   CE1   PHE   281   −1.247   −7.517   30.298   1.00   0.54   1SG   2302       ATOM   2302   CE2   PHE   281   −0.931   −9.864   29.965   1.00   0.54   1SG   2303       ATOM   2303   CZ   PHE   281   −0.450   −8.573   29.920   1.00   0.54   1SG   2304       ATOM   2304   C   PHE   281   −6.130   −7.630   30.575   1.00   0.54   1SG   2305       ATOM   2305   O   PHE   281   −6.095   −6.649   29.844   1.00   0.54   1SG   2306       ATOM   2306   N   ALA   282   −6.736   −7.679   31.777   1.00   0.47   1SG   2307       ATOM   2307   CA   ALA   282   −7.563   −6.713   32.423   1.00   0.47   1SG   2308       ATOM   2308   CB   ALA   282   −7.792   −7.012   33.915   1.00   0.47   1SG   2309       ATOM   2309   C   ALA   282   −6.973   −5.356   32.357   1.00   0.47   1SG   2310       ATOM   2310   O   ALA   282   −5.834   −5.130   32.766   1.00   0.47   1SG   2311       ATOM   2311   N   TRP   283   −7.778   −4.405   31.840   1.00   0.50   1SG   2312       ATOM   2312   CA   TRP   283   −7.383   −3.033   31.752   1.00   0.50   1SG   2313       ATOM   2313   CB   TRP   283   −8.021   −2.261   30.579   1.00   0.50   1SG   2314       ATOM   2314   CG   TRP   283   −7.933   −2.770   29.168   1.00   0.50   1SG   2315       ATOM   2315   CD2   TRP   283   −6.825   −2.550   28.278   1.00   0.50   1SG   2316       ATOM   2316   CD1   TRP   283   −8.873   −3.468   28.451   1.00   0.50   1SG   2317       ATOM   2317   NE1   TRP   283   −8.432   −3.667   27.169   1.00   0.50   1SG   2318       ATOM   2318   CE2   TRP   283   −7.167   −3.120   27.047   1.00   0.50   1SG   2319       ATOM   2319   CE3   TRP   283   −5.625   −1.930   28.475   1.00   0.50   1SG   2320       ATOM   2320   CZ2   TRP   283   −6.301   −3.072   25.995   1.00   0.50   1SG   2321       ATOM   2321   CZ3   TRP   283   −4.766   −1.885   27.396   1.00   0.50   1SG   2322       ATOM   2322   CH2   TRP   283   −5.094   −2.454   26.182   1.00   0.50   1SG   2323       ATOM   2323   C   TRP   283   −8.111   −2.362   32.875   1.00   0.50   1SG   2324       ATOM   2324   O   TRP   283   −8.443   −1.189   32.779   1.00   0.50   1SG   2325       ATOM   2325   N   SER   284   −8.384   −3.071   33.975   1.00   0.46   1SG   2326       ATOM   2326   CA   SER   284   −9.262   −2.560   34.992   1.00   0.46   1SG   2327       ATOM   2327   CB   SER   284   −9.510   −3.593   36.115   1.00   0.46   1SG   2328       ATOM   2328   OG   SER   284   −8.308   −3.845   36.830   1.00   0.46   1SG   2329       ATOM   2329   C   SER   284   −8.719   −1.325   35.631   1.00   0.46   1SG   2330       ATOM   2330   O   SER   284   −9.464   −0.378   35.886   1.00   0.46   1SG   2331       ATOM   2331   N   LYS   285   −7.407   −1.289   35.920   1.00   0.53   1SG   2332       ATOM   2332   CA   LYS   285   −6.902   −0.141   36.618   1.00   0.53   1SG   2333       ATOM   2333   CB   LYS   285   −5.519   −0.248   37.295   1.00   0.53   1SG   2334       ATOM   2334   CG   LYS   285   −5.653   −0.399   38.816   1.00   0.53   1SG   2335       ATOM   2335   CD   LYS   285   −4.326   −0.422   39.587   1.00   0.53   1SG   2336       ATOM   2336   CE   LYS   285   −3.955   −1.792   40.164   1.00   0.53   1SG   2337       ATOM   2337   NZ   LYS   285   −3.155   −2.561   39.186   1.00   0.53   1SG   2338       ATOM   2338   C   LYS   285   −6.928   1.120   35.821   1.00   0.53   1SG   2339       ATOM   2339   O   LYS   285   −6.980   2.202   36.404   1.00   0.53   1SG   2340       ATOM   2340   N   ASP   286   −6.889   1.058   34.477   1.00   0.70   1SG   2341       ATOM   2341   CA   ASP   286   −6.775   2.311   33.769   1.00   0.70   1SG   2342       ATOM   2342   CB   ASP   286   −6.678   2.200   32.243   1.00   0.70   1SG   2343       ATOM   2343   CG   ASP   286   −8.071   2.097   31.629   1.00   0.70   1SG   2344       ATOM   2344   OD1   ASP   286   −8.840   1.145   31.927   1.00   0.70   1SG   2345       ATOM   2345   OD2   ASP   286   −8.392   3.018   30.834   1.00   0.70   1SG   2346       ATOM   2346   C   ASP   286   −7.986   3.131   34.021   1.00   0.70   1SG   2347       ATOM   2347   O   ASP   286   −7.939   4.357   33.937   1.00   0.70   1SG   2348       ATOM   2348   N   THR   287   −9.124   2.471   34.293   1.00   0.76   1SG   2349       ATOM   2349   CA   THR   287   −10.338   3.195   34.522   1.00   0.76   1SG   2350       ATOM   2350   CB   THR   287   −11.463   2.329   35.015   1.00   0.76   1SG   2351       ATOM   2351   OG1   THR   287   −11.130   1.778   36.283   1.00   0.76   1SG   2352       ATOM   2352   CG2   THR   287   −11.722   1.204   34.002   1.00   0.76   1SG   2353       ATOM   2353   C   THR   287   −10.105   4.208   35.591   1.00   0.76   1SG   2354       ATOM   2354   O   THR   287   −9.292   4.028   36.498   1.00   0.76   1SG   2355       ATOM   2355   N   TYR   288   −10.888   5.301   35.512   1.00   0.75   1SG   2356       ATOM   2356   CA   TYR   288   −11.002   6.411   36.424   1.00   0.75   1SG   2357       ATOM   2357   CB   TYR   288   −12.190   7.252   35.907   1.00   0.75   1SG   2358       ATOM   2358   CG   TYR   288   −12.372   8.627   36.447   1.00   0.75   1SG   2359       ATOM   2359   CD1   TYR   288   −11.678   9.665   35.877   1.00   0.75   1SG   2360       ATOM   2360   CD2   TYR   288   −13.256   8.891   37.472   1.00   0.75   1SG   2361       ATOM   2361   CE1   TYR   288   −11.851   10.947   36.331   1.00   0.75   1SG   2362       ATOM   2362   CE2   TYR   288   −13.433   10.177   37.932   1.00   0.75   1SG   2363       ATOM   2363   CZ   TYR   288   −12.727   11.210   37.357   1.00   0.75   1SG   2364       ATOM   2364   OH   TYR   288   −12.892   12.541   37.806   1.00   0.75   1SG   2365       ATOM   2365   C   TYR   288   −11.359   5.789   37.747   1.00   0.75   1SG   2366       ATOM   2366   O   TYR   288   −11.402   4.576   37.883   1.00   0.75   1SG   2367       ATOM   2367   N   SER   289   −11.619   6.563   38.801   1.00   0.82   1SG   2368       ATOM   2368   CA   SER   289   −11.999   5.892   40.015   1.00   0.82   1SG   2369       ATOM   2369   CB   SER   289   −13.366   5.176   39.903   1.00   0.82   1SG   2370       ATOM   2370   OG   SER   289   −14.419   6.110   39.697   1.00   0.82   1SG   2371       ATOM   2371   C   SER   289   −10.866   5.000   40.526   1.00   0.82   1SG   2372       ATOM   2372   O   SER   289   −10.167   5.513   41.394   1.00   0.82   1SG   2373       ATOM   2373   N   PRO   290   −10.589   3.746   40.149   1.00   0.70   1SG   2374       ATOM   2374   CA   PRO   290   −9.417   3.103   40.687   1.00   0.70   1SG   2375       ATOM   2375   CD   PRO   290   −11.645   2.745   39.980   1.00   0.70   1SG   2376       ATOM   2376   CB   PRO   290   −9.555   1.620   40.367   1.00   0.70   1SG   2377       ATOM   2377   CG   PRO   290   −11.066   1.390   40.382   1.00   0.70   1SG   2378       ATOM   2378   C   PRO   290   −8.058   3.639   40.346   1.00   0.70   1SG   2379       ATOM   2379   O   PRO   290   −7.164   3.509   41.181   1.00   0.70   1SG   2380       ATOM   2380   N   ASP   291   −7.832   4.203   39.149   1.00   0.49   1SG   2381       ATOM   2381   CA   ASP   291   −6.492   4.648   38.902   1.00   0.49   1SG   2382       ATOM   2382   CB   ASP   291   −6.275   5.254   37.503   1.00   0.49   1SG   2383       ATOM   2383   CG   ASP   291   −4.781   5.467   37.312   1.00   0.49   1SG   2384       ATOM   2384   OD1   ASP   291   −4.008   4.897   38.125   1.00   0.49   1SG   2385       ATOM   2385   OD2   ASP   291   −4.388   6.192   36.358   1.00   0.49   1SG   2386       ATOM   2386   C   ASP   291   −6.210   5.726   39.886   1.00   0.49   1SG   2387       ATOM   2387   O   ASP   291   −5.147   5.761   40.502   1.00   0.49   1SG   2388       ATOM   2388   N   GLU   292   −7.194   6.616   40.089   1.00   0.54   1SG   2389       ATOM   2389   CA   GLU   292   −6.979   7.730   40.961   1.00   0.54   1SG   2390       ATOM   2390   CB   GLU   292   −8.154   8.725   40.966   1.00   0.54   1SG   2391       ATOM   2391   CG   GLU   292   −9.387   8.283   41.756   1.00   0.54   1SG   2392       ATOM   2392   CD   GLU   292   −9.233   8.844   43.164   1.00   0.54   1SG   2393       ATOM   2393   OE1   GLU   292   −8.951   10.067   43.279   1.00   0.54   1SG   2394       ATOM   2394   OE2   GLU   292   −9.388   8.061   44.142   1.00   0.54   1SG   2395       ATOM   2395   C   GLU   292   −6.761   7.230   42.358   1.00   0.54   1SG   2396       ATOM   2396   O   GLU   292   −6.003   7.835   43.111   1.00   0.54   1SG   2397       ATOM   2397   N   HIS   293   −7.466   6.158   42.774   1.00   0.58   1SG   2398       ATOM   2398   CA   HIS   293   −7.299   5.655   44.113   1.00   0.58   1SG   2399       ATOM   2399   ND1   HIS   293   −8.643   4.483   46.969   1.00   0.58   1SG   2400       ATOM   2400   CG   HIS   293   −8.153   3.945   45.801   1.00   0.58   1SG   2401       ATOM   2401   CB   HIS   293   −8.332   4.563   44.445   1.00   0.58   1SG   2402       ATOM   2402   NE2   HIS   293   −7.594   2.603   47.528   1.00   0.58   1SG   2403       ATOM   2403   CD2   HIS   293   −7.514   2.796   46.160   1.00   0.58   1SG   2404       ATOM   2404   CE1   HIS   293   −8.281   3.642   47.970   1.00   0.58   1SG   2405       ATOM   2405   C   HIS   293   −5.952   5.029   44.339   1.00   0.58   1SG   2406       ATOM   2406   O   HIS   293   −5.151   5.523   45.132   1.00   0.58   1SG   2407       ATOM   2407   N   PHE   294   −5.661   3.919   43.626   1.00   0.48   1SG   2408       ATOM   2408   CA   PHE   294   −4.447   3.200   43.903   1.00   0.48   1SG   2409       ATOM   2409   CB   PHE   294   −4.432   1.732   43.433   1.00   0.48   1SG   2410       ATOM   2410   CG   PHE   294   −5.142   0.914   44.464   1.00   0.48   1SG   2411       ATOM   2411   CD1   PHE   294   −4.454   0.437   45.559   1.00   0.48   1SG   2412       ATOM   2412   CD2   PHE   294   −6.485   0.631   44.357   1.00   0.48   1SG   2413       ATOM   2413   CE1   PHE   294   −5.084   −0.317   46.522   1.00   0.48   1SG   2414       ATOM   2414   CE2   PHE   294   −7.122   −0.124   45.317   1.00   0.48   1SG   2415       ATOM   2415   CZ   PHE   294   −6.423   −0.601   46.401   1.00   0.48   1SG   2416       ATOM   2416   C   PHE   294   −3.209   3.863   43.395   1.00   0.48   1SG   2417       ATOM   2417   O   PHE   294   −2.213   3.943   44.110   1.00   0.48   1SG   2418       ATOM   2418   N   TRP   295   −3.230   4.374   42.156   1.00   0.28   1SG   2419       ATOM   2419   CA   TRP   295   −2.003   4.859   41.600   1.00   0.28   1SG   2420       ATOM   2420   CB   TRP   295   −2.191   5.265   40.134   1.00   0.28   1SG   2421       ATOM   2421   CG   TRP   295   −0.922   5.301   39.329   1.00   0.28   1SG   2422       ATOM   2422   CD2   TRP   295   −0.022   6.411   39.311   1.00   0.28   1SG   2423       ATOM   2423   CD1   TRP   295   −0.386   4.347   38.513   1.00   0.28   1SG   2424       ATOM   2424   NE1   TRP   295   0.801   4.796   37.987   1.00   0.28   1SG   2425       ATOM   2425   CE2   TRP   295   1.035   6.066   38.471   1.00   0.28   1SG   2426       ATOM   2426   CE3   TRP   295   −0.076   7.615   39.947   1.00   0.28   1SG   2427       ATOM   2427   CZ2   TRP   295   2.064   6.932   38.252   1.00   0.28   1SG   2428       ATOM   2428   CZ3   TRP   295   0.962   8.487   39.728   1.00   0.28   1SG   2429       ATOM   2429   CH2   TRP   295   2.003   8.146   38.896   1.00   0.28   1SG   2430       ATOM   2430   C   TRP   295   −1.512   6.030   42.404   1.00   0.28   1SG   2431       ATOM   2431   O   TRP   295   −0.340   6.095   42.772   1.00   0.28   1SG   2432       ATOM   2432   N   ALA   296   −2.414   6.976   42.727   1.00   0.24   1SG   2433       ATOM   2433   CA   ALA   296   −2.058   8.167   43.451   1.00   0.24   1SG   2434       ATOM   2434   CB   ALA   296   −3.236   9.143   43.600   1.00   0.24   1SG   2435       ATOM   2435   C   ALA   296   −1.597   7.809   44.830   1.00   0.24   1SG   2436       ATOM   2436   O   ALA   296   −0.644   8.392   45.344   1.00   0.24   1SG   2437       ATOM   2437   N   THR   297   −2.259   6.843   45.488   1.00   0.43   1SG   2438       ATOM   2438   CA   THR   297   −1.819   6.524   46.815   1.00   0.43   1SG   2439       ATOM   2439   CB   THR   297   −2.651   5.475   47.506   1.00   0.43   1SG   2440       ATOM   2440   OG1   THR   297   −2.303   5.409   48.882   1.00   0.43   1SG   2441       ATOM   2441   CG2   THR   297   −2.405   4.111   46.841   1.00   0.43   1SG   2442       ATOM   2442   C   THR   297   −0.428   6.007   46.687   1.00   0.43   1SG   2443       ATOM   2443   O   THR   297   0.427   6.244   47.538   1.00   0.43   1SG   2444       ATOM   2444   N   LEU   298   −0.173   5.299   45.574   1.00   0.52   1SG   2445       ATOM   2445   CA   LEU   298   1.085   4.676   45.318   1.00   0.52   1SG   2446       ATOM   2446   CB   LEU   298   1.073   3.910   43.975   1.00   0.52   1SG   2447       ATOM   2447   CG   LEU   298   2.273   2.973   43.689   1.00   0.52   1SG   2448       ATOM   2448   CD2   LEU   298   3.638   3.671   43.803   1.00   0.52   1SG   2449       ATOM   2449   CD1   LEU   298   2.105   2.293   42.320   1.00   0.52   1SG   2450       ATOM   2450   C   LEU   298   2.146   5.732   45.269   1.00   0.52   1SG   2451       ATOM   2451   O   LEU   298   3.220   5.495   45.803   1.00   0.52   1SG   2452       ATOM   2452   N   ILE   299   1.906   6.880   44.597   1.00   0.50   1SG   2453       ATOM   2453   CA   ILE   299   2.867   7.961   44.500   1.00   0.50   1SG   2454       ATOM   2454   CB   ILE   299   2.566   8.989   43.454   1.00   0.50   1SG   2455       ATOM   2455   CG2   ILE   299   1.192   9.618   43.726   1.00   0.50   1SG   2456       ATOM   2456   CG1   ILE   299   3.709   10.014   43.455   1.00   0.50   1SG   2457       ATOM   2457   CD1   ILE   299   3.550   11.129   42.433   1.00   0.50   1SG   2458       ATOM   2458   C   ILE   299   2.999   8.745   45.774   1.00   0.50   1SG   2459       ATOM   2459   O   ILE   299   4.057   9.297   46.075   1.00   0.50   1SG   2460       ATOM   2460   N   ARG   300   1.887   8.923   46.506   1.00   0.48   1SG   2461       ATOM   2461   CA   ARG   300   1.904   9.686   47.724   1.00   0.48   1SG   2462       ATOM   2462   CB   ARG   300   0.491   9.967   48.257   1.00   0.48   1SG   2463       ATOM   2463   CG   ARG   300   −0.400   10.742   47.288   1.00   0.48   1SG   2464       ATOM   2464   CD   ARG   300   −1.824   10.933   47.810   1.00   0.48   1SG   2465       ATOM   2465   NE   ARG   300   −2.590   11.683   46.777   1.00   0.48   1SG   2466       ATOM   2466   CZ   ARG   300   −3.913   11.406   46.589   1.00   0.48   1SG   2467       ATOM   2467   NH1   ARG   300   −4.517   10.439   47.339   1.00   0.48   1SG   2468       ATOM   2468   NH2   ARG   300   −4.630   12.094   45.654   1.00   0.48   1SG   2469       ATOM   2469   C   ARG   300   2.603   8.916   48.801   1.00   0.48   1SG   2470       ATOM   2470   O   ARG   300   3.267   9.493   49.659   1.00   0.48   1SG   2471       ATOM   2471   N   VAL   301   2.417   7.584   48.814   1.00   0.44   1SG   2472       ATOM   2472   CA   VAL   301   2.999   6.758   49.836   1.00   0.44   1SG   2473       ATOM   2473   CB   VAL   301   2.533   5.332   49.777   1.00   0.44   1SG   2474       ATOM   2474   CG1   VAL   301   1.018   5.301   50.046   1.00   0.44   1SG   2475       ATOM   2475   CG2   VAL   301   2.950   4.732   48.425   1.00   0.44   1SG   2476       ATOM   2476   C   VAL   301   4.513   6.734   49.824   1.00   0.44   1SG   2477       ATOM   2477   O   VAL   301   5.086   6.920   50.896   1.00   0.44   1SG   2478       ATOM   2478   N   PRO   302   5.225   6.534   48.729   1.00   0.34   1SG   2479       ATOM   2479   CA   PRO   302   6.645   6.372   48.778   1.00   0.34   1SG   2480       ATOM   2480   CD   PRO   302   4.858   7.020   47.432   1.00   0.34   1SG   2481       ATOM   2481   CB   PRO   302   7.122   6.248   47.338   1.00   0.34   1SG   2482       ATOM   2482   CG   PRO   302   6.145   7.168   46.610   1.00   0.34   1SG   2483       ATOM   2483   C   PRO   302   7.307   7.544   49.413   1.00   0.34   1SG   2484       ATOM   2484   O   PRO   302   6.725   8.627   49.453   1.00   0.34   1SG   2485       ATOM   2485   N   GLY   303   8.539   7.331   49.907   1.00   0.34   1SG   2486       ATOM   2486   CA   GLY   303   9.268   8.364   50.574   1.00   0.34   1SG   2487       ATOM   2487   C   GLY   303   9.704   9.375   49.566   1.00   0.34   1SG   2488       ATOM   2488   O   GLY   303   9.720   9.117   48.363   1.00   0.34   1SG   2489       ATOM   2489   N   ILE   304   10.082   10.567   50.070   1.00   0.46   1SG   2490       ATOM   2490   CA   ILE   304   10.506   11.673   49.260   1.00   0.46   1SG   2491       ATOM   2491   CB   ILE   304   10.109   13.004   49.843   1.00   0.46   1SG   2492       ATOM   2492   CG2   ILE   304   10.714   14.090   48.939   1.00   0.46   1SG   2493       ATOM   2493   CG1   ILE   304   8.592   13.155   50.047   1.00   0.46   1SG   2494       ATOM   2494   CD1   ILE   304   7.794   13.319   48.759   1.00   0.46   1SG   2495       ATOM   2495   C   ILE   304   12.003   11.715   49.324   1.00   0.46   1SG   2496       ATOM   2496   O   ILE   304   12.554   11.896   50.408   1.00   0.46   1SG   2497       ATOM   2497   N   PRO   305   12.700   11.507   48.239   1.00   0.39   1SG   2498       ATOM   2498   CA   PRO   305   14.126   11.686   48.310   1.00   0.39   1SG   2499       ATOM   2499   CD   PRO   305   12.363   10.396   47.366   1.00   0.39   1SG   2500       ATOM   2500   CB   PRO   305   14.764   10.536   47.544   1.00   0.39   1SG   2501       ATOM   2501   CG   PRO   305   13.656   10.104   46.586   1.00   0.39   1SG   2502       ATOM   2502   C   PRO   305   14.504   12.999   47.708   1.00   0.39   1SG   2503       ATOM   2503   O   PRO   305   13.743   13.524   46.897   1.00   0.39   1SG   2504       ATOM   2504   N   GLY   306   15.692   13.530   48.046   1.00   0.43   1SG   2505       ATOM   2505   CA   GLY   306   16.109   14.745   47.415   1.00   0.43   1SG   2506       ATOM   2506   C   GLY   306   16.556   14.350   46.046   1.00   0.43   1SG   2507       ATOM   2507   O   GLY   306   17.009   13.226   45.835   1.00   0.43   1SG   2508       ATOM   2508   N   GLU   307   16.466   15.275   45.072   1.00   0.77   1SG   2509       ATOM   2509   CA   GLU   307   16.867   14.922   43.741   1.00   0.77   1SG   2510       ATOM   2510   CB   GLU   307   16.819   16.076   42.730   1.00   0.77   1SG   2511       ATOM   2511   CG   GLU   307   17.875   15.926   41.620   1.00   0.77   1SG   2512       ATOM   2512   CD   GLU   307   17.702   14.606   40.870   1.00   0.77   1SG   2513       ATOM   2513   OE1   GLU   307   16.757   13.848   41.215   1.00   0.77   1SG   2514       ATOM   2514   OE2   GLU   307   18.513   14.343   39.943   1.00   0.77   1SG   2515       ATOM   2515   C   GLU   307   18.290   14.486   43.758   1.00   0.77   1SG   2516       ATOM   2516   O   GLU   307   18.637   13.471   43.158   1.00   0.77   1SG   2517       ATOM   2517   N   ILE   308   19.145   15.217   44.491   1.00   0.73   1SG   2518       ATOM   2518   CA   ILE   308   20.552   14.952   44.463   1.00   0.73   1SG   2519       ATOM   2519   CB   ILE   308   21.333   15.812   45.417   1.00   0.73   1SG   2520       ATOM   2520   CG2   ILE   308   21.129   17.277   44.996   1.00   0.73   1SG   2521       ATOM   2521   CG1   ILE   308   20.938   15.528   46.879   1.00   0.73   1SG   2522       ATOM   2522   CD1   ILE   308   19.486   15.865   47.217   1.00   0.73   1SG   2523       ATOM   2523   C   ILE   308   20.777   13.532   44.862   1.00   0.73   1SG   2524       ATOM   2524   O   ILE   308   21.632   12.848   44.302   1.00   0.73   1SG   2525       ATOM   2525   N   SER   309   19.997   13.048   45.840   1.00   0.54   1SG   2526       ATOM   2526   CA   SER   309   20.148   11.707   46.313   1.00   0.54   1SG   2527       ATOM   2527   CB   SER   309   19.149   11.397   47.441   1.00   0.54   1SG   2528       ATOM   2528   OG   SER   309   19.415   12.218   48.568   1.00   0.54   1SG   2529       ATOM   2529   C   SER   309   19.874   10.758   45.183   1.00   0.54   1SG   2530       ATOM   2530   O   SER   309   20.613   9.796   44.980   1.00   0.54   1SG   2531       ATOM   2531   N   ARG   310   18.799   11.011   44.411   1.00   0.63   1SG   2532       ATOM   2532   CA   ARG   310   18.403   10.121   43.356   1.00   0.63   1SG   2533       ATOM   2533   CB   ARG   310   17.064   10.509   42.714   1.00   0.63   1SG   2534       ATOM   2534   CG   ARG   310   16.630   9.537   41.617   1.00   0.63   1SG   2535       ATOM   2535   CD   ARG   310   15.295   9.903   40.978   1.00   0.63   1SG   2536       ATOM   2536   NE   ARG   310   14.286   9.948   42.073   1.00   0.63   1SG   2537       ATOM   2537   CZ   ARG   310   14.031   11.124   42.715   1.00   0.63   1SG   2538       ATOM   2538   NH1   ARG   310   14.688   12.261   42.341   1.00   0.63   1SG   2539       ATOM   2539   NH2   ARG   310   13.113   11.165   43.724   100   0.63   1SG   2540       ATOM   2540   C   ARG   310   19.426   10.091   42.260   1.00   0.63   1SG   2541       ATOM   2541   O   ARG   310   19.784   9.019   41.773   1.00   0.63   1SG   2542       ATOM   2542   N   SER   311   19.932   11.268   41.848   1.00   0.51   1SG   2543       ATOM   2543   CA   SER   311   20.854   11.342   40.747   1.00   0.51   1SG   2544       ATOM   2544   CB   SER   311   21.263   12.784   40.410   1.00   0.51   1SG   2545       ATOM   2545   OG   SER   311   22.177   12.792   39.322   1.00   0.51   1SG   2546       ATOM   2546   C   SER   311   22.106   10.599   41.110   1.00   0.51   1SG   2547       ATOM   2547   O   SER   311   22.669   9.869   40.295   1.00   0.51   1SG   2548       ATOM   2548   N   ALA   312   22.563   10.779   42.361   1.00   0.37   1SG   2549       ATOM   2549   CA   ALA   312   23.756   10.191   42.898   1.00   0.37   1SG   2550       ATOM   2550   CB   ALA   312   24.112   10.735   44.292   1.00   0.37   1SG   2551       ATOM   2551   C   ALA   312   23.566   8.716   43.025   1.00   0.37   1SG   2552       ATOM   2552   O   ALA   312   24.542   7.971   43.059   1.00   0.37   1SG   2553       ATOM   2553   N   GLN   313   22.293   8.283   43.134   1.00   0.51   1SG   2554       ATOM   2554   CA   GLN   313   21.856   6.929   43.336   1.00   0.51   1SG   2555       ATOM   2555   CB   GLN   313   22.276   5.881   42.273   1.00   0.51   1SG   2556       ATOM   2556   CG   GLN   313   23.756   5.514   42.185   1.00   0.51   1SG   2557       ATOM   2557   CD   GLN   313   23.902   4.481   41.075   1.00   0.51   1SG   2558       ATOM   2558   OE1   GLN   313   22.911   3.977   40.550   1.00   0.51   1SG   2559       ATOM   2559   NE2   GLN   313   25.170   4.153   40.711   1.00   0.51   1SG   2560       ATOM   2560   C   GLN   313   22.250   6.483   44.702   1.00   0.51   1SG   2561       ATOM   2561   O   GLN   313   22.790   5.395   44.896   1.00   0.51   1SG   2562       ATOM   2562   N   ASP   314   21.989   7.346   45.701   1.00   0.60   1SG   2563       ATOM   2563   CA   ASP   314   22.228   6.941   47.053   1.00   0.60   1SG   2564       ATOM   2564   CB   ASP   314   22.592   8.082   48.028   1.00   0.60   1SG   2565       ATOM   2565   CG   ASP   314   21.424   9.046   48.201   1.00   0.60   1SG   2566       ATOM   2566   OD1   ASP   314   20.468   9.000   47.382   1.00   0.60   1SG   2567       ATOM   2567   OD2   ASP   314   21.479   9.853   49.167   1.00   0.60   1SG   2568       ATOM   2568   C   ASP   314   20.947   6.319   47.507   1.00   0.60   1SG   2569       ATOM   2569   O   ASP   314   19.954   6.371   46.784   1.00   0.60   1SG   2570       ATOM   2570   N   VAL   315   20.951   5.727   48.717   1.00   0.51   1SG   2571       ATOM   2571   CA   VAL   315   19.809   5.074   49.299   1.00   0.51   1SG   2572       ATOM   2572   CB   VAL   315   18.810   6.016   49.920   1.00   0.51   1SG   2573       ATOM   2573   CG1   VAL   315   19.493   6.728   51.099   1.00   0.51   1SG   2574       ATOM   2574   CG2   VAL   315   18.262   6.977   48.852   1.00   0.51   1SG   2575       ATOM   2575   C   VAL   315   19.136   4.225   48.266   1.00   0.51   1SG   2576       ATOM   2576   O   VAL   315   17.960   4.403   47.952   1.00   0.51   1SG   2577       ATOM   2577   N   SER   316   19.889   3.241   47.743   1.00   0.36   1SG   2578       ATOM   2578   CA   SER   316   19.447   2.348   46.712   1.00   0.36   1SG   2579       ATOM   2579   CB   SER   316   20.540   1.359   46.274   1.00   0.36   1SG   2580       ATOM   2580   OG   SER   316   21.626   2.059   45.685   1.00   0.36   1SG   2581       ATOM   2581   C   SER   316   18.298   1.546   47.226   1.00   0.36   1SG   2582       ATOM   2582   O   SER   316   17.455   1.087   46.457   1.00   0.36   1SG   2583       ATOM   2583   N   ASP   317   18.232   1.362   48.553   1.00   0.39   1SG   2584       ATOM   2584   CA   ASP   317   17.221   0.535   49.139   1.00   0.39   1SG   2585       ATOM   2585   CB   ASP   317   17.253   0.565   50.674   1.00   0.39   1SG   2586       ATOM   2586   CG   ASP   317   16.355   −0.551   51.178   1.00   0.39   1SG   2587       ATOM   2587   OD1   ASP   317   15.778   −1.281   50.329   1.00   0.39   1SG   2588       ATOM   2588   OD2   ASP   317   16.233   −0.692   52.424   1.00   0.39   1SG   2589       ATOM   2589   C   ASP   317   15.878   1.032   48.699   1.00   0.39   1SG   2590       ATOM   2590   O   ASP   317   14.971   0.236   48.461   1.00   0.39   1SG   2591       ATOM   2591   N   LEU   318   15.706   2.361   48.569   1.00   0.55   1SG   2592       ATOM   2592   CA   LEU   318   14.416   2.859   48.184   1.00   0.55   1SG   2593       ATOM   2593   CB   LEU   318   14.236   4.357   48.472   1.00   0.55   1SG   2594       ATOM   2594   CG   LEU   318   14.327   4.700   49.968   1.00   0.55   1SG   2595       ATOM   2595   CD2   LEU   318   13.840   6.129   50.240   1.00   0.55   1SG   2596       ATOM   2596   CD1   LEU   318   15.737   4.436   50.519   1.00   0.55   1SG   2597       ATOM   2597   C   LEU   318   14.227   2.649   46.712   1.00   0.55   1SG   2598       ATOM   2598   O   LEU   318   14.671   3.444   45.885   1.00   0.55   1SG   2599       ATOM   2599   N   GLN   319   13.527   1.555   46.358   1.00   0.63   1SG   2600       ATOM   2600   CA   GLN   319   13.270   1.181   44.996   1.00   0.63   1SG   2601       ATOM   2601   CB   GLN   319   12.529   −0.165   44.893   1.00   0.63   1SG   2602       ATOM   2602   CG   GLN   319   12.230   −0.611   43.460   1.00   0.63   1SG   2603       ATOM   2603   CD   GLN   319   13.522   −1.119   42.837   1.00   0.63   1SG   2604       ATOM   2604   OE1   GLN   319   13.518   −1.680   41.742   1.00   0.63   1SG   2605       ATOM   2605   NE2   GLN   319   14.661   −0.924   43.553   1.00   0.63   1SG   2606       ATOM   2606   C   GLN   319   12.398   2.209   44.348   1.00   0.63   1SG   2607       ATOM   2607   O   GLN   319   12.607   2.569   43.190   1.00   0.63   1SG   2608       ATOM   2608   N   SER   320   11.386   2.701   45.089   1.00   0.62   1SG   2609       ATOM   2609   CA   SER   320   10.436   3.641   44.558   1.00   0.62   1SG   2610       ATOM   2610   CB   SER   320   8.992   3.129   44.667   1.00   0.62   1SG   2611       ATOM   2611   OG   SER   320   8.073   4.198   44.507   1.00   0.62   1SG   2612       ATOM   2612   C   SER   320   10.495   4.885   45.378   1.00   0.62   1SG   2613       ATOM   2613   O   SER   320   10.399   4.833   46.603   1.00   0.62   1SG   2614       ATOM   2614   N   LYS   321   10.631   6.056   44.724   1.00   0.65   1SG   2615       ATOM   2615   CA   LYS   321   10.707   7.238   45.527   1.00   0.65   1SG   2616       ATOM   2616   CB   LYS   321   12.155   7.607   45.857   1.00   0.65   1SG   2617       ATOM   2617   CG   LYS   321   12.864   6.594   46.757   1.00   0.65   1SG   2618       ATOM   2618   CD   LYS   321   14.379   6.794   46.816   1.00   0.65   1SG   2619       ATOM   2619   CE   LYS   321   15.107   6.318   45.558   1.00   0.65   1SG   2620       ATOM   2620   NZ   LYS   321   14.865   7.262   44.444   1.00   0.65   1SG   2621       ATOM   2621   C   LYS   321   10.098   8.379   44.797   1.00   0.65   1SG   2622       ATOM   2622   O   LYS   321   9.982   8.361   43.578   1.00   0.65   1SG   2623       ATOM   2623   N   THR   322   9.675   9.423   45.533   1.00   0.68   1SG   2624       ATOM   2624   CA   THR   322   9.055   10.543   44.892   1.00   0.68   1SG   2625       ATOM   2625   CB   THR   322   7.673   10.821   45.391   1.00   0.68   1SG   2626       ATOM   2626   OG1   THR   322   7.113   11.939   44.720   1.00   0.68   1SG   2627       ATOM   2627   CG2   THR   322   7.722   11.039   46.907   1.00   0.68   1SG   2628       ATOM   2628   C   THR   322   9.915   11.754   45.069   1.00   0.68   1SG   2629       ATOM   2629   O   THR   322   10.424   12.041   46.152   1.00   0.68   1SG   2630       ATOM   2630   N   ARG   323   10.105   12.479   43.955   1.00   0.52   1SG   2631       ATOM   2631   CA   ARG   323   10.882   13.677   43.864   1.00   0.52   1SG   2632       ATOM   2632   CB   ARG   323   11.670   13.645   42.553   1.00   0.52   1SG   2633       ATOM   2633   CG   ARG   323   12.574   14.823   42.236   1.00   0.52   1SG   2634       ATOM   2634   CD   ARG   323   13.195   14.616   40.858   1.00   0.52   1SG   2635       ATOM   2635   NE   ARG   323   14.166   15.705   40.611   1.00   0.52   1SG   2636       ATOM   2636   CZ   ARG   323   15.162   15.503   39.703   1.00   0.52   1SG   2637       ATOM   2637   NH1   ARG   323   15.251   14.302   39.066   1.00   0.52   1SG   2638       ATOM   2638   NH2   ARG   323   16.085   16.476   39.456   1.00   0.52   1SG   2639       ATOM   2639   C   ARG   323   9.856   14.764   43.780   1.00   0.52   1SG   2640       ATOM   2640   O   ARG   323   9.057   14.789   42.845   1.00   0.52   1SG   2641       ATOM   2641   N   LEU   324   9.859   15.695   44.757   1.00   0.36   1SG   2642       ATOM   2642   CA   LEU   324   8.822   16.686   44.851   1.00   0.36   1SG   2643       ATOM   2643   CB   LEU   324   8.466   16.992   46.313   1.00   0.36   1SG   2644       ATOM   2644   CG   LEU   324   7.370   18.049   46.505   1.00   0.36   1SG   2645       ATOM   2645   CD2   LEU   324   7.316   18.556   47.952   1.00   0.36   1SG   2646       ATOM   2646   CD1   LEU   324   6.016   17.519   46.013   1.00   0.36   1SG   2647       ATOM   2647   C   LEU   324   9.288   17.979   44.247   1.00   0.36   1SG   2648       ATOM   2648   O   LEU   324   10.408   18.420   44.503   1.00   0.36   1SG   2649       ATOM   2649   N   VAL   325   8.424   18.615   43.419   1.00   0.61   1SG   2650       ATOM   2650   CA   VAL   325   8.731   19.897   42.841   1.00   0.61   1SG   2651       ATOM   2651   CB   VAL   325   8.809   19.882   41.343   1.00   0.61   1SG   2652       ATOM   2652   CG1   VAL   325   10.011   19.024   40.915   1.00   0.61   1SG   2653       ATOM   2653   CG2   VAL   325   7.461   19.376   40.804   1.00   0.61   1SG   2654       ATOM   2654   C   VAL   325   7.627   20.847   43.217   1.00   0.61   1SG   2655       ATOM   2655   O   VAL   325   6.444   20.534   43.076   1.00   0.61   1SG   2656       ATOM   2656   N   LYS   326   7.999   22.014   43.788   1.00   0.94   1SG   2657       ATOM   2657   CA   LYS   326   7.040   23.008   44.192   1.00   0.94   1SG   2658       ATOM   2658   CB   LYS   326   7.544   23.900   45.340   1.00   0.94   1SG   2659       ATOM   2659   CG   LYS   326   8.647   24.877   44.933   1.00   0.94   1SG   2660       ATOM   2660   CD   LYS   326   9.921   24.203   44.423   1.00   0.94   1SG   2661       ATOM   2661   CE   LYS   326   11.009   25.200   44.020   1.00   0.94   1SG   2662       ATOM   2662   NZ   LYS   326   11.532   25.887   45.224   1.00   0.94   1SG   2663       ATOM   2663   C   LYS   326   6.617   23.932   43.080   1.00   0.94   1SG   2664       ATOM   2664   O   LYS   326   5.429   24.218   42.929   1.00   0.94   1SG   2665       ATOM   2665   N   TRP   327   7.571   24.424   42.257   1.00   0.75   1SG   2666       ATOM   2666   CA   TRP   327   7.213   25.466   41.329   1.00   0.75   1SG   2667       ATOM   2667   CB   TRP   327   7.769   26.836   41.783   1.00   0.75   1SG   2668       ATOM   2668   CG   TRP   327   7.321   28.050   41.000   1.00   0.75   1SG   2669       ATOM   2669   CD2   TRP   327   6.089   28.749   41.237   1.00   0.75   1SG   2670       ATOM   2670   CD1   TRP   327   7.944   28.701   39.976   1.00   0.75   1SG   2671       ATOM   2671   NE1   TRP   327   7.178   29.764   39.560   1.00   0.75   1SG   2672       ATOM   2672   CE2   TRP   327   6.033   29.805   40.328   1.00   0.75   1SG   2673       ATOM   2673   CE3   TRP   327   5.087   28.528   42.138   1.00   0.75   1SG   2674       ATOM   2674   CZ2   TRP   327   4.969   30.661   40.307   1.00   0.75   1SG   2675       ATOM   2675   CZ3   TRP   327   4.016   29.393   42.114   1.00   0.75   1SG   2676       ATOM   2676   CH2   TRP   327   3.958   30.439   41.216   1.00   0.75   1SG   2677       ATOM   2677   C   TRP   327   7.752   25.136   39.967   1.00   0.75   1SG   2678       ATOM   2678   O   TRP   327   8.297   24.058   39.744   1.00   0.75   1SG   2679       ATOM   2679   N   ASN   328   7.574   26.072   39.010   1.00   0.47   1SG   2680       ATOM   2680   CA   ASN   328   7.971   25.915   37.640   1.00   0.47   1SG   2681       ATOM   2681   CB   ASN   328   7.657   27.160   36.792   1.00   0.47   1SG   2682       ATOM   2682   CG   ASN   328   6.152   27.381   36.784   1.00   0.47   1SG   2683       ATOM   2683   OD1   ASN   328   5.543   27.582   37.834   1.00   0.47   1SG   2684       ATOM   2684   ND2   ASN   328   5.538   27.357   35.570   1.00   0.47   1SG   2685       ATOM   2685   C   ASN   328   9.453   25.726   37.566   1.00   0.47   1SG   2686       ATOM   2686   O   ASN   328   9.939   24.837   36.868   1.00   0.47   1SG   2687       ATOM   2687   N   TYR   329   10.215   26.565   38.290   1.00   0.54   1SG   2688       ATOM   2688   CA   TYR   329   11.647   26.501   38.222   1.00   0.54   1SG   2689       ATOM   2689   CB   TYR   329   12.333   27.584   39.075   1.00   0.54   1SG   2690       ATOM   2690   CG   TYR   329   11.994   28.909   38.483   1.00   0.54   1SG   2691       ATOM   2691   CD1   TYR   329   10.800   29.525   38.784   1.00   0.54   1SG   2692       ATOM   2692   CD2   TYR   329   12.870   29.537   37.628   1.00   0.54   1SG   2693       ATOM   2693   CE1   TYR   329   10.486   30.748   38.240   1.00   0.54   1SG   2694       ATOM   2694   CE2   TYR   329   12.561   30.760   37.081   1.00   0.54   1SG   2695       ATOM   2695   CZ   TYR   329   11.367   31.368   37.387   1.00   0.54   1SG   2696       ATOM   2696   OH   TYR   329   11.046   32.623   36.827   1.00   0.54   1SG   2697       ATOM   2697   C   TYR   329   12.109   25.172   38.728   1.00   0.54   1SG   2698       ATOM   2698   O   TYR   329   12.980   24.540   38.132   1.00   0.54   1SG   2699       ATOM   2699   N   TYR   330   11.521   24.714   39.845   1.00   0.71   1SG   2700       ATOM   2700   CA   TYR   330   11.921   23.485   40.467   1.00   0.71   1SG   2701       ATOM   2701   CB   TYR   330   11.118   23.248   41.761   1.00   0.71   1SG   2702       ATOM   2702   CG   TYR   330   11.793   22.260   42.651   1.00   0.71   1SG   2703       ATOM   2703   CD1   TYR   330   11.668   20.909   42.446   1.00   0.71   1SG   2704       ATOM   2704   CD2   TYR   330   12.543   22.698   43.719   1.00   0.71   1SG   2705       ATOM   2705   CE1   TYR   330   12.287   20.008   43.282   1.00   0.71   1SG   2706       ATOM   2706   CE2   TYR   330   13.165   21.806   44.560   1.00   0.71   1SG   2707       ATOM   2707   CZ   TYR   330   13.036   20.456   44.343   1.00   0.71   1SG   2708       ATOM   2708   OH   TYR   330   13.672   19.535   45.202   1.00   0.71   1SG   2709       ATOM   2709   C   TYR   330   11.635   22.372   39.500   1.00   0.71   1SG   2710       ATOM   2710   O   TYR   330   12.468   21.496   39.280   1.00   0.71   1SG   2711       ATOM   2711   N   GLU   331   10.456   22.393   38.854   1.00   0.65   1SG   2712       ATOM   2712   CA   GLU   331   10.125   21.330   37.948   1.00   0.65   1SG   2713       ATOM   2713   CB   GLU   331   8.787   21.559   37.224   1.00   0.65   1SG   2714       ATOM   2714   CG   GLU   331   7.543   21.310   38.074   1.00   0.65   1SG   2715       ATOM   2715   CD   GLU   331   7.171   19.844   37.907   1.00   0.65   1SG   2716       ATOM   2716   OE1   GLU   331   7.974   19.099   37.284   1.00   0.65   1SG   2717       ATOM   2717   OE2   GLU   331   6.081   19.449   38.399   1.00   0.65   1SG   2718       ATOM   2718   C   GLU   331   11.167   21.289   36.877   1.00   0.65   1SG   2719       ATOM   2719   O   GLU   331   11.716   20.233   36.562   1.00   0.65   1SG   2720       ATOM   2720   N   GLY   332   11.482   22.469   36.320   1.00   0.53   1SG   2721       ATOM   2721   CA   GLY   332   12.392   22.596   35.223   1.00   0.53   1SG   2722       ATOM   2722   C   GLY   332   13.799   22.274   35.610   1.00   0.53   1SG   2723       ATOM   2723   O   GLY   332   14.617   22.039   34.729   1.00   0.53   1SG   2724       ATOM   2724   N   PHE   333   14.170   22.406   36.897   1.00   0.49   1SG   2725       ATOM   2725   CA   PHE   333   15.489   22.001   37.313   1.00   0.49   1SG   2726       ATOM   2726   CB   PHE   333   15.910   22.632   38.650   1.00   0.49   1SG   2727       ATOM   2727   CG   PHE   333   17.257   22.088   38.979   1.00   0.49   1SG   2728       ATOM   2728   CD1   PHE   333   18.394   22.638   38.434   1.00   0.49   1SG   2729       ATOM   2729   CD2   PHE   333   17.379   21.019   39.837   1.00   0.49   1SG   2730       ATOM   2730   CE1   PHE   333   19.634   22.129   38.742   1.00   0.49   1SG   2731       ATOM   2731   CE2   PHE   333   18.616   20.506   40.149   1.00   0.49   1SG   2732       ATOM   2732   CZ   PHE   333   19.747   21.062   39.601   1.00   0.49   1SG   2733       ATOM   2733   C   PHE   333   15.548   20.516   37.498   1.00   0.49   1SG   2734       ATOM   2734   O   PHE   333   16.521   19.852   37.136   1.00   0.49   1SG   2735       ATOM   2735   N   PHE   334   14.492   19.970   38.123   1.00   0.49   1SG   2736       ATOM   2736   CA   PHE   334   14.452   18.584   38.468   1.00   0.49   1SG   2737       ATOM   2737   CB   PHE   334   13.520   18.329   39.664   1.00   0.49   1SG   2738       ATOM   2738   CG   PHE   334   14.246   18.963   40.813   1.00   0.49   1SG   2739       ATOM   2739   CD1   PHE   334   14.187   20.318   41.029   1.00   0.49   1SG   2740       ATOM   2740   CD2   PHE   334   15.010   18.218   41.678   1.00   0.49   1SG   2741       ATOM   2741   CE1   PHE   334   14.851   20.922   42.068   1.00   0.49   1SG   2742       ATOM   2742   CE2   PHE   334   15.681   18.806   42.725   1.00   0.49   1SG   2743       ATOM   2743   CZ   PHE   334   15.603   20.162   42.927   1.00   0.49   1SG   2744       ATOM   2744   C   PHE   334   14.152   17.704   37.288   1.00   0.49   1SG   2745       ATOM   2745   O   PHE   334   14.634   16.572   37.234   1.00   0.49   1SG   2746       ATOM   2746   N   TYR   335   13.345   18.170   36.311   1.00   0.74   1SG   2747       ATOM   2747   CA   TYR   335   13.152   17.318   35.165   1.00   0.74   1SG   2748       ATOM   2748   CB   TYR   335   12.139   17.812   34.070   1.00   0.74   1SG   2749       ATOM   2749   CG   TYR   335   12.720   18.911   33.246   1.00   0.74   1SG   2750       ATOM   2750   CD1   TYR   335   13.619   18.625   32.242   1.00   0.74   1SG   2751       ATOM   2751   CD2   TYR   335   12.385   20.226   33.463   1.00   0.74   1SG   2752       ATOM   2752   CE1   TYR   335   14.200   19.611   31.492   1.00   0.74   1SG   2753       ATOM   2753   CE2   TYR   335   12.959   21.219   32.703   1.00   0.74   1SG   2754       ATOM   2754   CZ   TYR   335   13.873   20.922   31.730   1.00   0.74   1SG   2755       ATOM   2755   OH   TYR   335   14.458   21.953   30.964   1.00   0.74   1SG   2756       ATOM   2756   C   TYR   335   14.500   17.045   34.542   1.00   0.74   1SG   2757       ATOM   2757   O   TYR   335   14.796   15.874   34.313   1.00   0.74   1SG   2758       ATOM   2758   N   PRO   336   15.382   18.003   34.257   1.00   0.98   1SG   2759       ATOM   2759   CA   PRO   336   16.676   17.722   33.742   1.00   0.98   1SG   2760       ATOM   2760   CD   PRO   336   15.314   19.388   34.642   1.00   0.98   1SG   2761       ATOM   2761   CB   PRO   336   17.274   19.049   33.300   1.00   0.98   1SG   2762       ATOM   2762   CG   PRO   336   16.678   20.016   34.323   1.00   0.98   1SG   2763       ATOM   2763   C   PRO   336   17.312   17.273   35.003   1.00   0.98   1SG   2764       ATOM   2764   O   PRO   336   16.705   17.388   36.060   1.00   0.98   1SG   2765       ATOM   2765   N   SER   337   18.543   16.798   34.947   1.00   0.99   1SG   2766       ATOM   2766   CA   SER   337   19.161   16.193   36.083   1.00   0.99   1SG   2767       ATOM   2767   CB   SER   337   18.967   16.878   37.457   1.00   0.99   1SG   2768       ATOM   2768   OG   SER   337   19.563   18.166   37.449   1.00   0.99   1SG   2769       ATOM   2769   C   SER   337   18.624   14.798   36.117   1.00   0.99   1SG   2770       ATOM   2770   O   SER   337   19.385   13.839   36.205   1.00   0.99   1SG   2771       ATOM   2771   N   CYS   338   17.287   14.650   36.033   1.00   0.78   1SG   2772       ATOM   2772   CA   CYS   338   16.672   13.355   35.977   1.00   0.78   1SG   2773       ATOM   2773   CB   CYS   338   15.187   13.376   36.362   1.00   0.78   1SG   2774       ATOM   2774   SG   CYS   338   14.449   11.721   36.278   1.00   0.78   1SG   2775       ATOM   2775   C   CYS   338   16.734   12.843   34.568   1.00   0.78   1SG   2776       ATOM   2776   O   CYS   338   16.742   11.633   34.346   1.00   0.78   1SG   2777       ATOM   2777   N   THR   339   16.751   13.768   33.585   1.00   0.49   1SG   2778       ATOM   2778   CA   THR   339   16.798   13.441   32.181   1.00   0.49   1SG   2779       ATOM   2779   CB   THR   339   17.706   12.278   31.868   1.00   0.49   1SG   2780       ATOM   2780   OG1   THR   339   19.002   12.536   32.387   1.00   0.49   1SG   2781       ATOM   2781   CG2   THR   339   17.814   12.109   30.342   1.00   0.49   1SG   2782       ATOM   2782   C   THR   339   15.399   13.156   31.706   1.00   0.49   1SG   2783       ATOM   2783   O   THR   339   15.149   12.236   30.928   1.00   0.49   1SG   2784       ATOM   2784   N   GLY   340   14.433   13.972   32.170   1.00   0.49   1SG   2785       ATOM   2785   CA   GLY   340   13.071   13.823   31.743   1.00   0.49   1SG   2786       ATOM   2786   C   GLY   340   12.777   14.970   30.833   1.00   0.49   1SG   2787       ATOM   2787   O   GLY   340   13.441   16.004   30.890   1.00   0.49   1SG   2788       ATOM   2788   N   SER   341   11.753   14.815   29.972   1.00   0.74   1SG   2789       ATOM   2789   CA   SER   341   11.416   15.845   29.032   1.00   0.74   1SG   2790       ATOM   2790   CB   SER   341   10.206   15.503   28.145   1.00   0.74   1SG   2791       ATOM   2791   OG   SER   341   9.033   15.398   28.939   1.00   0.74   1SG   2792       ATOM   2792   C   SER   341   11.092   17.093   29.786   1.00   0.74   1SG   2793       ATOM   2793   O   SER   341   10.287   17.092   30.717   1.00   0.74   1SG   2794       ATOM   2794   N   HIS   342   11.760   18.181   29.359   1.00   0.91   1SG   2795       ATOM   2795   CA   HIS   342   11.754   19.531   29.851   1.00   0.91   1SG   2796       ATOM   2796   ND1   HIS   342   11.949   21.084   26.763   1.00   0.91   1SG   2797       ATOM   2797   CG   HIS   342   12.696   20.255   27.570   1.00   0.91   1SG   2798       ATOM   2798   CB   HIS   342   12.780   20.379   29.066   1.00   0.91   1SG   2799       ATOM   2799   NE2   HIS   342   12.937   19.612   25.420   1.00   0.91   1SG   2800       ATOM   2800   CD2   HIS   342   13.293   19.362   26.734   1.00   0.91   1SG   2801       ATOM   2801   CE1   HIS   342   12.129   20.655   25.488   1.00   0.91   1SG   2802       ATOM   2802   C   HIS   342   10.465   20.243   29.602   1.00   0.91   1SG   2803       ATOM   2803   O   HIS   342   9.930   20.907   30.489   1.00   0.91   1SG   2804       ATOM   2804   N   LEU   343   9.954   20.107   28.369   1.00   0.87   1SG   2805       ATOM   2805   CA   LEU   343   8.903   20.920   27.840   1.00   0.87   1SG   2806       ATOM   2806   CB   LEU   343   8.596   20.592   26.370   1.00   0.87   1SG   2807       ATOM   2807   CG   LEU   343   7.494   21.481   25.786   1.00   0.87   1SG   2808       ATOM   2808   CD2   LEU   343   7.010   20.972   24.421   1.00   0.87   1SG   2809       ATOM   2809   CD1   LEU   343   7.968   22.939   25.754   1.00   0.87   1SG   2810       ATOM   2810   C   LEU   343   7.632   20.770   28.599   1.00   0.87   1SG   2811       ATOM   2811   O   LEU   343   7.399   19.775   29.282   1.00   0.87   1SG   2812       ATOM   2812   N   ARG   344   6.775   21.808   28.502   1.00   0.69   1SG   2813       ATOM   2813   CA   ARG   344   5.501   21.758   29.147   1.00   0.69   1SG   2814       ATOM   2814   CB   ARG   344   5.526   22.400   30.546   1.00   0.69   1SG   2815       ATOM   2815   CG   ARG   344   4.230   22.244   31.339   1.00   0.69   1SG   2816       ATOM   2816   CD   ARG   344   4.477   22.156   32.848   1.00   0.69   1SG   2817       ATOM   2817   NE   ARG   344   5.820   22.745   33.115   1.00   0.69   1SG   2818       ATOM   2818   CZ   ARG   344   6.523   22.369   34.224   1.00   0.69   1SG   2819       ATOM   2819   NH1   ARG   344   6.004   21.445   35.083   1.00   0.69   1SG   2820       ATOM   2820   NH2   ARG   344   7.741   22.929   34.481   1.00   0.69   1SG   2821       ATOM   2821   C   ARG   344   4.521   22.458   28.266   1.00   0.69   1SG   2822       ATOM   2822   O   ARG   344   4.818   23.502   27.689   1.00   0.69   1SG   2823       ATOM   2823   N   SER   345   3.323   21.868   28.107   1.00   0.58   1SG   2824       ATOM   2824   CA   SER   345   2.322   22.466   27.277   1.00   0.58   1SG   2825       ATOM   2825   CB   SER   345   1.793   21.535   26.176   1.00   0.58   1SG   2826       ATOM   2826   OG   SER   345   0.809   22.204   25.400   1.00   0.58   1SG   2827       ATOM   2827   C   SER   345   1.176   22.817   28.155   1.00   0.58   1SG   2828       ATOM   2828   O   SER   345   0.730   22.004   28.957   1.00   0.58   1SG   2829       ATOM   2829   N   VAL   346   0.669   24.050   28.007   1.00   0.61   1SG   2830       ATOM   2830   CA   VAL   346   −0.410   24.563   28.795   1.00   0.61   1SG   2831       ATOM   2831   CB   VAL   346   −1.783   24.091   28.383   1.00   0.61   1SG   2832       ATOM   2832   CG1   VAL   346   −2.035   24.553   26.938   1.00   0.61   1SG   2833       ATOM   2833   CG2   VAL   346   −1.919   22.576   28.598   1.00   0.61   1SG   2834       ATOM   2834   C   VAL   346   −0.190   24.242   30.238   1.00   0.61   1SG   2835       ATOM   2835   O   VAL   346   −1.135   23.937   30.964   1.00   0.61   1SG   2836       ATOM   2836   N   CYS   347   1.080   24.325   30.686   1.00   0.63   1SG   2837       ATOM   2837   CA   CYS   347   1.418   24.150   32.071   1.00   0.63   1SG   2838       ATOM   2838   CB   CYS   347   0.426   24.893   32.998   1.00   0.63   1SG   2839       ATOM   2839   SG   CYS   347   0.779   24.769   34.779   1.00   0.63   1SG   2840       ATOM   2840   C   CYS   347   1.473   22.696   32.451   1.00   0.63   1SG   2841       ATOM   2841   O   CYS   347   1.773   22.369   33.596   1.00   0.63   1SG   2842       ATOM   2842   N   ILE   348   1.232   21.758   31.516   1.00   0.61   1SG   2843       ATOM   2843   CA   ILE   348   1.328   20.382   31.925   1.00   0.61   1SG   2844       ATOM   2844   CB   ILE   348   0.217   19.503   31.461   1.00   0.61   1SG   2845       ATOM   2845   CG2   ILE   348   0.177   19.509   29.929   1.00   0.61   1SG   2846       ATOM   2846   CG1   ILE   348   0.421   18.109   32.064   1.00   0.61   1SG   2847       ATOM   2847   CD1   ILE   348   −0.756   17.182   31.815   1.00   0.61   1SG   2848       ATOM   2848   C   ILE   348   2.578   19.799   31.355   1.00   0.61   1SG   2849       ATOM   2849   O   ILE   348   2.910   20.041   30.198   1.00   0.61   1SG   2850       ATOM   2850   N   TYR   349   3.325   19.008   32.154   1.00   0.56   1SG   2851       ATOM   2851   CA   TYR   349   4.531   18.482   31.585   1.00   0.56   1SG   2852       ATOM   2852   CB   TYR   349   5.785   18.539   32.479   1.00   0.56   1SG   2853       ATOM   2853   CG   TYR   349   5.590   17.812   33.759   1.00   0.56   1SG   2854       ATOM   2854   CD1   TYR   349   5.668   16.441   33.814   1.00   0.56   1SG   2855       ATOM   2855   CD2   TYR   349   5.354   18.519   34.915   1.00   0.56   1SG   2856       ATOM   2856   CE1   TYR   349   5.503   15.787   35.010   1.00   0.56   1SG   2857       ATOM   2857   CE2   TYR   349   5.189   17.870   36.114   1.00   0.56   1SG   2858       ATOM   2858   CZ   TYR   349   5.264   16.500   36.159   1.00   0.56   1SG   2859       ATOM   2859   OH   TYR   349   5.100   15.826   37.385   1.00   0.56   1SG   2860       ATOM   2860   C   TYR   349   4.321   17.104   31.056   1.00   0.56   1SG   2861       ATOM   2861   O   TYR   349   3.275   16.486   31.251   1.00   0.56   1SG   2862       ATOM   2862   N   GLY   350   5.353   16.607   30.346   1.00   0.48   1SG   2863       ATOM   2863   CA   GLY   350   5.313   15.359   29.647   1.00   0.48   1SG   2864       ATOM   2864   C   GLY   350   4.955   14.248   30.577   1.00   0.48   1SG   2865       ATOM   2865   O   GLY   350   5.528   14.095   31.655   1.00   0.48   1SG   2866       ATOM   2866   N   ALA   351   3.984   13.428   30.135   1.00   0.41   1SG   2867       ATOM   2867   CA   ALA   351   3.546   12.259   30.838   1.00   0.41   1SG   2868       ATOM   2868   CB   ALA   351   4.669   11.226   31.041   1.00   0.41   1SG   2869       ATOM   2869   C   ALA   351   3.005   12.624   32.182   1.00   0.41   1SG   2870       ATOM   2870   O   ALA   351   2.831   11.752   33.031   1.00   0.41   1SG   2871       ATOM   2871   N   ALA   352   2.686   13.910   32.417   1.00   0.46   1SG   2872       ATOM   2872   CA   ALA   352   2.167   14.261   33.710   1.00   0.46   1SG   2873       ATOM   2873   CB   ALA   352   1.962   15.773   33.905   1.00   0.46   1SG   2874       ATOM   2874   C   ALA   352   0.833   13.602   33.843   1.00   0.46   1SG   2875       ATOM   2875   O   ALA   352   0.070   13.552   32.879   1.00   0.46   1SG   2876       ATOM   2876   N   GLU   353   0.505   13.059   35.038   1.00   0.63   1SG   2877       ATOM   2877   CA   GLU   353   −0.765   12.395   35.095   1.00   0.63   1SG   2878       ATOM   2878   CB   GLU   353   −0.720   10.934   34.646   1.00   0.63   1SG   2879       ATOM   2879   CG   GLU   353   0.193   10.076   35.522   1.00   0.63   1SG   2880       ATOM   2880   CD   GLU   353   −0.164   8.609   35.319   1.00   0.63   1SG   2881       ATOM   2881   OE1   GLU   353   −1.291   8.216   35.725   1.00   0.63   1SG   2882       ATOM   2882   OE2   GLU   353   0.674   7.867   34.741   1.00   0.63   1SG   2883       ATOM   2883   C   GLU   353   −1.313   12.333   36.482   1.00   0.63   1SG   2884       ATOM   2884   O   GLU   353   −0.598   12.490   37.471   1.00   0.63   1SG   2885       ATOM   2885   N   LEU   354   −2.636   12.059   36.535   1.00   0.83   1SG   2886       ATOM   2886   CA   LEU   354   −3.460   11.929   37.703   1.00   0.83   1SG   2887       ATOM   2887   CB   LEU   354   −2.724   11.657   39.028   1.00   0.83   1SG   2888       ATOM   2888   CG   LEU   354   −2.232   10.202   39.156   1.00   0.83   1SG   2889       ATOM   2889   CD2   LEU   354   −1.883   9.850   40.609   1.00   0.83   1SG   2890       ATOM   2890   CD1   LEU   354   −1.107   9.884   38.161   1.00   0.83   1SG   2891       ATOM   2891   C   LEU   354   −4.254   13.177   37.833   1.00   0.83   1SG   2892       ATOM   2892   O   LEU   354   −4.439   13.914   36.866   1.00   0.83   1SG   2893       ATOM   2893   N   ARG   355   −4.776   13.443   39.038   1.00   1.04   1SG   2894       ATOM   2894   CA   ARG   355   −5.491   14.669   39.170   1.00   1.04   1SG   2895       ATOM   2895   CB   ARG   355   −6.139   14.882   40.553   1.00   1.04   1SG   2896       ATOM   2896   CG   ARG   355   −5.164   14.965   41.730   1.00   1.04   1SG   2897       ATOM   2897   CD   ARG   355   −5.872   15.227   43.064   1.00   1.04   1SG   2898       ATOM   2898   NE   ARG   355   −4.834   15.342   44.127   1.00   1.04   1SG   2899       ATOM   2899   CZ   ARG   355   −5.210   15.604   45.413   1.00   1.04   1SG   2900       ATOM   2900   NH1   ARG   355   −6.533   15.729   45.724   1.00   1.04   1SG   2901       ATOM   2901   NH2   ARG   355   −4.265   15.741   46.388   1.00   1.04   1SG   2902       ATOM   2902   C   ARG   355   −4.463   15.723   38.968   1.00   1.04   1SG   2903       ATOM   2903   O   ARG   355   −4.748   16.805   38.459   1.00   1.04   1SG   2904       ATOM   2904   N   TRP   356   −3.214   15.395   39.353   1.00   1.11   1SG   2905       ATOM   2905   CA   TRP   356   −2.136   16.327   39.278   1.00   1.11   1SG   2906       ATOM   2906   CB   TRP   356   −1.446   16.612   40.623   1.00   1.11   1SG   2907       ATOM   2907   CG   TRP   356   −1.367   15.454   41.588   1.00   1.11   1SG   2908       ATOM   2908   CD2   TRP   356   −0.729   14.197   41.325   1.00   1.11   1SG   2909       ATOM   2909   CD1   TRP   356   −1.915   15.355   42.833   1.00   1.11   1SG   2910       ATOM   2910   NE1   TRP   356   −1.624   14.130   43.380   1.00   1.11   1SG   2911       ATOM   2911   CE2   TRP   356   −0.901   13.403   42.460   1.00   1.11   1SG   2912       ATOM   2912   CE3   TRP   356   −0.071   13.736   40.225   1.00   1.11   1SG   2913       ATOM   2913   CZ2   TRP   356   −0.406   12.133   42.514   1.00   1.11   1SG   2914       ATOM   2914   CZ3   TRP   356   0.444   12.462   40.291   1.00   1.11   1SG   2915       ATOM   2915   CH2   TRP   356   0.283   11.678   41.413   1.00   1.11   1SG   2916       ATOM   2916   C   TRP   356   −1.097   15.922   38.301   1.00   1.11   1SG   2917       ATOM   2917   O   TRP   356   −1.224   14.918   37.612   1.00   1.11   1SG   2918       ATOM   2918   N   LEU   357   −0.032   16.743   38.208   1.00   0.94   1SG   2919       ATOM   2919   CA   LEU   357   1.022   16.530   37.262   1.00   0.94   1SG   2920       ATOM   2920   CB   LEU   357   1.671   17.834   36.770   1.00   0.94   1SG   2921       ATOM   2921   CG   LEU   357   0.700   18.770   36.028   1.00   0.94   1SG   2922       ATOM   2922   CD2   LEU   357   1.450   19.924   35.342   1.00   0.94   1SG   2923       ATOM   2923   CD1   LEU   357   −0.420   19.258   36.961   1.00   0.94   1SG   2924       ATOM   2924   C   LEU   357   2.111   15.724   37.886   1.00   0.94   1SG   2925       ATOM   2925   O   LEU   357   2.909   16.249   38.661   1.00   0.94   1SG   2926       ATOM   2926   N   ILE   358   2.157   14.419   37.559   1.00   0.94   1SG   2927       ATOM   2927   CA   ILE   358   3.246   13.590   37.977   1.00   0.94   1SG   2928       ATOM   2928   CB   ILE   358   2.869   12.295   38.630   1.00   0.94   1SG   2929       ATOM   2929   CG2   ILE   358   1.945   11.490   37.701   1.00   0.94   1SG   2930       ATOM   2930   CG1   ILE   358   4.168   11.567   38.996   1.00   0.94   1SG   2931       ATOM   2931   CD1   ILE   358   3.936   10.227   39.673   1.00   0.94   1SG   2932       ATOM   2932   C   ILE   358   3.961   13.192   36.737   1.00   0.94   1SG   2933       ATOM   2933   O   ILE   358   3.331   12.823   35.746   1.00   0.94   1SG   2934       ATOM   2934   N   LYS   359   5.301   13.256   36.745   1.00   1.15   1SG   2935       ATOM   2935   CA   LYS   359   5.955   12.856   35.538   1.00   1.15   1SG   2936       ATOM   2936   CB   LYS   359   7.333   13.492   35.273   1.00   1.15   1SG   2937       ATOM   2937   CG   LYS   359   8.540   12.600   35.595   1.00   1.15   1SG   2938       ATOM   2938   CD   LYS   359   8.847   11.564   34.511   1.00   1.15   1SG   2939       ATOM   2939   CE   LYS   359   9.356   12.188   33.210   1.00   1.15   1SG   2940       ATOM   2940   NZ   LYS   359   9.634   11.131   32.212   1.00   1.15   1SG   2941       ATOM   2941   C   LYS   359   6.165   11.415   35.723   1.00   1.15   1SG   2942       ATOM   2942   O   LYS   359   6.661   10.981   36.766   1.00   1.15   1SG   2943       ATOM   2943   N   ASP   360   5.778   10.627   34.714   1.00   1.09   1SG   2944       ATOM   2944   CA   ASP   360   5.883   9.249   35.009   1.00   1.09   1SG   2945       ATOM   2945   CB   ASP   360   4.844   8.838   36.068   1.00   1.09   1SG   2946       ATOM   2946   CG   ASP   360   3.447   9.122   35.548   1.00   1.09   1SG   2947       ATOM   2947   OD1   ASP   360   3.319   9.698   34.436   1.00   1.09   1SG   2948       ATOM   2948   OD2   ASP   360   2.483   8.772   36.275   1.00   1.09   1SG   2949       ATOM   2949   C   ASP   360   5.665   8.435   33.787   1.00   1.09   1SG   2950       ATOM   2950   O   ASP   360   5.719   8.912   32.655   1.00   1.09   1SG   2951       ATOM   2951   N   GLY   361   5.431   7.142   34.050   1.00   0.86   1SG   2952       ATOM   2952   CA   GLY   361   5.160   6.117   33.101   1.00   0.86   1SG   2953       ATOM   2953   C   GLY   361   4.127   5.329   33.817   1.00   0.86   1SG   2954       ATOM   2954   O   GLY   361   3.333   5.907   34.559   1.00   0.86   1SG   2955       ATOM   2955   N   HIS   362   4.073   4.003   33.616   1.00   0.86   1SG   2956       ATOM   2956   CA   HIS   362   3.177   3.315   34.487   1.00   0.86   1SG   2957       ATOM   2957   ND1   HIS   362   2.564   0.872   36.580   1.00   0.86   1SG   2958       ATOM   2958   CG   HIS   362   2.194   1.160   35.286   1.00   0.86   1SG   2959       ATOM   2959   CB   HIS   362   3.111   1.796   34.282   1.00   0.86   1SG   2960       ATOM   2960   NE2   HIS   362   0.438   0.256   36.377   1.00   0.86   1SG   2961       ATOM   2961   CD2   HIS   362   0.893   0.776   35.178   1.00   0.86   1SG   2962       ATOM   2962   CE1   HIS   362   1.476   0.334   37.188   1.00   0.86   1SG   2963       ATOM   2963   C   HIS   362   3.774   3.526   35.830   1.00   0.86   1SG   2964       ATOM   2964   O   HIS   362   3.080   3.769   36.815   1.00   0.86   1SG   2965       ATOM   2965   N   TRP   363   5.116   3.449   35.875   1.00   1.03   1SG   2966       ATOM   2966   CA   TRP   363   5.820   3.644   37.098   1.00   1.03   1SG   2967       ATOM   2967   CB   TRP   363   6.586   2.385   37.535   1.00   1.03   1SG   2968       ATOM   2968   CG   TRP   363   7.074   1.566   36.365   1.00   1.03   1SG   2969       ATOM   2969   CD2   TRP   363   8.022   1.993   35.375   1.00   1.03   1SG   2970       ATOM   2970   CD1   TRP   363   6.640   0.333   35.974   1.00   1.03   1SG   2971       ATOM   2971   NE1   TRP   363   7.264   −0.038   34.809   1.00   1.03   1SG   2972       ATOM   2972   CE2   TRP   363   8.113   0.977   34.427   1.00   1.03   1SG   2973       ATOM   2973   CE3   TRP   363   8.748   3.143   35.251   1.00   1.03   1SG   2974       ATOM   2974   CZ2   TRP   363   8.930   1.098   33.344   1.00   1.03   1SG   2975       ATOM   2975   CZ3   TRP   363   9.585   3.258   34.167   1.00   1.03   1SG   2976       ATOM   2976   CH2   TRP   363   9.673   2.253   33.230   1.00   1.03   1SG   2977       ATOM   2977   C   TRP   363   6.788   4.782   36.999   1.00   1.03   1SG   2978       ATOM   2978   O   TRP   363   7.944   4.632   37.393   1.00   1.03   1SG   2979       ATOM   2979   N   PHE   364   6.348   5.966   36.508   1.00   0.94   1SG   2980       ATOM   2980   CA   PHE   364   7.163   7.136   36.591   1.00   0.94   1SG   2981       ATOM   2981   CB   PHE   364   7.795   7.297   37.981   1.00   0.94   1SG   2982       ATOM   2982   CG   PHE   364   6.713   6.961   38.956   1.00   0.94   1SG   2983       ATOM   2983   CD1   PHE   364   5.591   7.737   39.090   1.00   0.94   1SG   2984       ATOM   2984   CD2   PHE   364   6.822   5.830   39.734   1.00   0.94   1SG   2985       ATOM   2985   CE1   PHE   364   4.621   7.385   40.001   1.00   0.94   1SG   2986       ATOM   2986   CE2   PHE   364   5.856   5.474   40.643   1.00   0.94   1SG   2987       ATOM   2987   CZ   PHE   364   4.743   6.261   40.779   1.00   0.94   1SG   2988       ATOM   2988   C   PHE   364   8.210   6.980   35.556   1.00   0.94   1SG   2989       ATOM   2989   O   PHE   364   7.948   6.575   34.426   1.00   0.94   1SG   2990       ATOM   2990   N   ALA   365   9.449   7.311   35.922   1.00   0.53   1SG   2991       ATOM   2991   CA   ALA   365   10.498   7.093   34.988   1.00   0.53   1SG   2992       ATOM   2992   CB   ALA   365   11.307   8.359   34.660   1.00   0.53   1SG   2993       ATOM   2993   C   ALA   365   11.429   6.161   35.673   1.00   0.53   1SG   2994       ATOM   2994   O   ALA   365   11.439   6.065   36.899   1.00   0.53   1SG   2995       ATOM   2995   N   ASN   366   12.217   5.418   34.885   1.00   0.54   1SG   2996       ATOM   2996   CA   ASN   366   13.163   4.540   35.492   1.00   0.54   1SG   2997       ATOM   2997   CB   ASN   366   13.365   3.240   34.689   1.00   0.54   1SG   2998       ATOM   2998   CG   ASN   366   14.043   2.205   35.563   1.00   0.54   1SG   2999       ATOM   2999   OD1   ASN   366   14.702   2.552   36.539   1.00   0.54   1SG   3000       ATOM   3000   ND2   ASN   366   13.881   0.902   35.209   1.00   0.54   1SG   3001       ATOM   3001   C   ASN   366   14.451   5.299   35.490   1.00   0.54   1SG   3002       ATOM   3002   O   ASN   366   14.996   5.609   34.433   1.00   0.54   1SG   3003       ATOM   3003   N   LYS   367   14.954   5.660   36.684   1.00   0.78   1SG   3004       ATOM   3004   CA   LYS   367   16.188   6.388   36.738   1.00   0.78   1SG   3005       ATOM   3005   CB   LYS   367   16.081   7.690   37.551   1.00   0.78   1SG   3006       ATOM   3006   CG   LYS   367   17.170   8.714   37.228   1.00   0.78   1SG   3007       ATOM   3007   CD   LYS   367   18.588   8.217   37.496   1.00   0.78   1SG   3008       ATOM   3008   CE   LYS   367   19.673   9.215   37.088   1.00   0.78   1SG   3009       ATOM   3009   NZ   LYS   367   19.642   10.392   37.985   1.00   0.78   1SG   3010       ATOM   3010   C   LYS   367   17.145   5.479   37.427   1.00   0.78   1SG   3011       ATOM   3011   O   LYS   367   16.936   5.118   38.585   1.00   0.78   1SG   3012       ATOM   3012   N   PHE   368   18.239   5.086   36.738   1.00   0.66   1SG   3013       ATOM   3013   CA   PHE   368   19.108   4.065   37.260   1.00   0.66   1SG   3014       ATOM   3014   CB   PHE   368   19.991   4.498   38.448   1.00   0.66   1SG   3015       ATOM   3015   CG   PHE   368   21.094   5.347   37.911   1.00   0.66   1SG   3016       ATOM   3016   CD1   PHE   368   22.177   4.767   37.289   1.00   0.66   1SG   3017       ATOM   3017   CD2   PHE   368   21.062   6.716   38.038   1.00   0.66   1SG   3018       ATOM   3018   CE1   PHE   368   23.202   5.540   36.793   1.00   0.66   1SG   3019       ATOM   3019   CE2   PHE   368   22.082   7.495   37.544   1.00   0.66   1SG   3020       ATOM   3020   CZ   PHE   368   23.155   6.907   36.919   1.00   0.66   1SG   3021       ATOM   3021   C   PHE   368   18.258   2.897   37.666   1.00   0.66   1SG   3022       ATOM   3022   O   PHE   368   17.110   2.781   37.260   1.00   0.66   1SG   3023       ATOM   3023   N   ASP   369   18.791   1.969   38.469   1.00   0.54   1SG   3024       ATOM   3024   CA   ASP   369   18.039   0.802   38.839   1.00   0.54   1SG   3025       ATOM   3025   CB   ASP   369   18.792   −0.076   39.857   1.00   0.54   1SG   3026       ATOM   3026   CG   ASP   369   18.106   −1.433   39.939   1.00   0.54   1SG   3027       ATOM   3027   OD1   ASP   369   17.148   −1.668   39.156   1.00   0.54   1SG   3028       ATOM   3028   OD2   ASP   369   18.538   −2.258   40.788   1.00   0.54   1SG   3029       ATOM   3029   C   ASP   369   16.744   1.225   39.469   1.00   0.54   1SG   3030       ATOM   3030   O   ASP   369   15.794   0.447   39.520   1.00   0.54   1SG   3031       ATOM   3031   N   SER   370   16.671   2.478   39.967   1.00   0.65   1SG   3032       ATOM   3032   CA   SER   370   15.473   2.968   40.596   1.00   0.65   1SG   3033       ATOM   3033   CB   SER   370   15.650   4.341   41.264   1.00   0.65   1SG   3034       ATOM   3034   OG   SER   370   14.432   4.756   41.863   1.00   0.65   1SG   3035       ATOM   3035   C   SER   370   14.447   3.109   39.530   1.00   0.65   1SG   3036       ATOM   3036   O   SER   370   14.283   4.165   38.923   1.00   0.65   1SG   3037       ATOM   3037   N   LYS   371   13.711   2.011   39.315   1.00   0.66   1SG   3038       ATOM   3038   CA   LYS   371   12.712   1.923   38.310   1.00   0.66   1SG   3039       ATOM   3039   CB   LYS   371   12.156   0.489   38.201   1.00   0.66   1SG   3040       ATOM   3040   CG   LYS   371   11.074   0.287   37.144   1.00   0.66   1SG   3041       ATOM   3041   CD   LYS   371   9.735   0.918   37.518   1.00   0.66   1SG   3042       ATOM   3042   CE   LYS   371   9.064   0.212   38.697   1.00   0.66   1SG   3043       ATOM   3043   NZ   LYS   371   8.954   −1.239   38.423   1.00   0.66   1SG   3044       ATOM   3044   C   LYS   371   11.629   2.874   38.664   1.00   0.66   1SG   3045       ATOM   3045   O   LYS   371   10.941   3.398   37.789   1.00   0.66   1SG   3046       ATOM   3046   N   VAL   372   11.453   3.152   39.970   1.00   0.47   1SG   3047       ATOM   3047   CA   VAL   372   10.338   3.982   40.291   1.00   0.47   1SG   3048       ATOM   3048   CB   VAL   372   9.527   3.423   41.420   1.00   0.47   1SG   3049       ATOM   3049   CG1   VAL   372   8.416   4.421   41.761   1.00   0.47   1SG   3050       ATOM   3050   CG2   VAL   372   9.019   2.029   41.020   1.00   0.47   1SG   3051       ATOM   3051   C   VAL   372   10.786   5.344   40.717   1.00   0.47   1SG   3052       ATOM   3052   O   VAL   372   11.420   5.501   41.759   1.00   0.47   1SG   3053       ATOM   3053   N   ASP   373   10.445   6.378   39.916   1.00   0.41   1SG   3054       ATOM   3054   CA   ASP   373   10.803   7.717   40.287   1.00   0.41   1SG   3055       ATOM   3055   CB   ASP   373   12.045   8.227   39.538   1.00   0.41   1SG   3056       ATOM   3056   CG   ASP   373   12.339   9.647   39.997   1.00   0.41   1SG   3057       ATOM   3057   OD1   ASP   373   11.757   10.076   41.029   1.00   0.41   1SG   3058       ATOM   3058   OD2   ASP   373   13.159   10.324   39.320   1.00   0.41   1SG   3059       ATOM   3059   C   ASP   373   9.696   8.657   39.910   1.00   0.41   1SG   3060       ATOM   3060   O   ASP   373   9.663   9.131   38.776   1.00   0.41   1SG   3061       ATOM   3061   N   PRO   374   8.770   8.931   40.791   1.00   0.57   1SG   3062       ATOM   3062   CA   PRO   374   7.790   9.930   40.456   1.00   0.57   1SG   3063       ATOM   3063   CD   PRO   374   8.152   7.848   41.532   1.00   0.57   1SG   3064       ATOM   3064   CB   PRO   374   6.527   9.609   41.257   1.00   0.57   1SG   3065       ATOM   3065   CG   PRO   374   6.957   8.505   42.237   1.00   0.57   1SG   3066       ATOM   3066   C   PRO   374   8.253   11.326   40.716   1.00   0.57   1SG   3067       ATOM   3067   O   PRO   374   8.603   11.624   41.856   1.00   0.57   1SG   3068       ATOM   3068   N   ILE   375   8.219   12.223   39.713   1.00   0.80   1SG   3069       ATOM   3069   CA   ILE   375   8.477   13.585   40.071   1.00   0.80   1SG   3070       ATOM   3070   CB   ILE   375   9.271   14.394   39.066   1.00   0.80   1SG   3071       ATOM   3071   CG2   ILE   375   8.465   14.569   37.775   1.00   0.80   1SG   3072       ATOM   3072   CG1   ILE   375   9.698   15.740   39.674   1.00   0.80   1SG   3073       ATOM   3073   CD1   ILE   375   8.526   16.683   39.943   1.00   0.80   1SG   3074       ATOM   3074   C   ILE   375   7.101   14.134   40.254   1.00   0.80   1SG   3075       ATOM   3075   O   ILE   375   6.279   14.108   39.339   1.00   0.80   1SG   3076       ATOM   3076   N   LEU   376   6.780   14.613   41.471   1.00   0.88   1SG   3077       ATOM   3077   CA   LEU   376   5.413   15.002   41.640   1.00   0.88   1SG   3078       ATOM   3078   CB   LEU   376   4.582   13.892   42.320   1.00   0.88   1SG   3079       ATOM   3079   CG   LEU   376   3.052   14.017   42.161   1.00   0.88   1SG   3080       ATOM   3080   CD2   LEU   376   2.732   14.461   40.737   1.00   0.88   1SG   3081       ATOM   3081   CD1   LEU   376   2.375   14.934   43.181   1.00   0.88   1SG   3082       ATOM   3082   C   LEU   376   5.349   16.265   42.440   1.00   0.88   1SG   3083       ATOM   3083   O   LEU   376   6.317   16.657   43.091   1.00   0.88   1SG   3084       ATOM   3084   N   ILE   377   4.186   16.944   42.372   1.00   0.85   1SG   3085       ATOM   3085   CA   ILE   377   3.949   18.189   43.046   1.00   0.85   1SG   3086       ATOM   3086   CB   ILE   377   2.843   18.969   42.368   1.00   0.85   1SG   3087       ATOM   3087   CG2   ILE   377   2.721   20.374   42.989   1.00   0.85   1SG   3088       ATOM   3088   CG1   ILE   377   3.156   19.074   40.868   1.00   0.85   1SG   3089       ATOM   3089   CD1   ILE   377   4.451   19.830   40.574   1.00   0.85   1SG   3090       ATOM   3090   C   ILE   377   3.546   17.839   44.455   1.00   0.85   1SG   3091       ATOM   3091   O   ILE   377   3.608   16.681   44.859   1.00   0.85   1SG   3092       ATOM   3092   N   LYS   378   3.169   18.830   45.282   1.00   0.86   1SG   3093       ATOM   3093   CA   LYS   378   2.756   18.497   46.611   1.00   0.86   1SG   3094       ATOM   3094   CB   LYS   378   2.561   19.722   47.522   1.00   0.86   1SG   3095       ATOM   3095   CG   LYS   378   3.855   20.490   47.798   1.00   0.86   1SG   3096       ATOM   3096   CD   LYS   378   4.432   21.175   46.558   1.00   0.86   1SG   3097       ATOM   3097   CE   LYS   378   3.588   22.349   46.060   1.00   0.86   1SG   3098       ATOM   3098   NZ   LYS   378   2.283   21.860   45.563   1.00   0.86   1SG   3099       ATOM   3099   C   LYS   378   1.440   17.808   46.488   1.00   0.86   1SG   3100       ATOM   3100   O   LYS   378   0.712   18.013   45.517   1.00   0.86   1SG   3101       ATOM   3101   N   CYS   379   1.107   16.948   47.470   1.00   0.84   1SG   3102       ATOM   3102   CA   CYS   379   −0.136   16.239   47.396   1.00   0.84   1SG   3103       ATOM   3103   CB   CYS   379   −0.174   14.986   48.289   1.00   0.84   1SG   3104       ATOM   3104   SG   CYS   379   0.095   15.359   50.049   1.00   0.84   1SG   3105       ATOM   3105   C   CYS   379   −1.212   17.168   47.840   1.00   0.84   1SG   3106       ATOM   3106   O   CYS   379   −1.973   16.869   48.761   1.00   0.84   1SG   3107       ATOM   3107   N   LEU   380   −1.305   18.322   47.164   1.00   0.81   1SG   3108       ATOM   3108   CA   LEU   380   −2.309   19.285   47.478   1.00   0.81   1SG   3109       ATOM   3109   CB   LEU   380   −1.770   20.516   48.227   1.00   0.81   1SG   3110       ATOM   3110   CG   LEU   380   −2.864   21.551   48.555   1.00   0.81   1SG   3111       ATOM   3111   CD2   LEU   380   −2.253   22.863   49.075   1.00   0.81   1SG   3112       ATOM   3112   CD1   LEU   380   −3.921   20.964   49.513   1.00   0.81   1SG   3113       ATOM   3113   C   LEU   380   −2.804   19.756   46.159   1.00   0.81   1SG   3114       ATOM   3114   O   LEU   380   −3.855   19.332   45.680   1.00   0.81   1SG   3115       ATOM   3115   N   ALA   381   −2.030   20.657   45.530   1.00   0.83   1SG   3116       ATOM   3116   CA   ALA   381   −2.414   21.160   44.253   1.00   0.83   1SG   3117       ATOM   3117   CB   ALA   381   −1.555   22.342   43.773   1.00   0.83   1SG   3118       ATOM   3118   C   ALA   381   −2.257   20.061   43.270   1.00   0.83   1SG   3119       ATOM   3119   O   ALA   381   −1.470   19.138   43.467   1.00   0.83   1SG   3120       ATOM   3120   N   GLU   382   −3.042   20.120   42.182   1.00   1.00   1SG   3121       ATOM   3121   CA   GLU   382   −2.918   19.096   41.195   1.00   1.00   1SG   3122       ATOM   3122   CB   GLU   382   −3.960   17.971   41.327   1.00   1.00   1SG   3123       ATOM   3123   CG   GLU   382   −5.409   18.436   41.195   1.00   1.00   1SG   3124       ATOM   3124   CD   GLU   382   −5.863   18.970   42.544   1.00   1.00   1SG   3125       ATOM   3125   OE1   GLU   382   −5.098   18.801   43.531   1.00   1.00   1SG   3126       ATOM   3126   OE2   GLU   382   −6.981   19.547   42.609   1.00   1.00   1SG   3127       ATOM   3127   C   GLU   382   −3.114   19.733   39.864   1.00   1.00   1SG   3128       ATOM   3128   O   GLU   382   −3.172   20.954   39.740   1.00   1.00   1SG   3129       ATOM   3129   N   LYS   383   −3.204   18.887   38.826   1.00   1.10   1SG   3130       ATOM   3130   CA   LYS   383   −3.428   19.300   37.478   1.00   1.10   1SG   3131       ATOM   3131   CB   LYS   383   −3.408   18.146   36.464   1.00   1.10   1SG   3132       ATOM   3132   CG   LYS   383   −3.656   18.618   35.030   1.00   1.10   1SG   3133       ATOM   3133   CD   LYS   383   −2.573   19.550   34.483   1.00   1.10   1SG   3134       ATOM   3134   CE   LYS   383   −2.868   20.055   33.069   1.00   1.10   1SG   3135       ATOM   3135   NZ   LYS   383   −1.887   21.094   32.686   1.00   1.10   1SG   3136       ATOM   3136   C   LYS   383   −4.780   19.906   37.449   1.00   1.10   1SG   3137       ATOM   3137   O   LYS   383   −5.111   20.637   36.516   1.00   1.10   1SG   3138       ATOM   3138   N   LEU   384   −5.595   19.591   38.478   1.00   0.93   1SG   3139       ATOM   3139   CA   LEU   384   −6.917   20.137   38.545   1.00   0.93   1SG   3140       ATOM   3140   CB   LEU   384   −7.658   19.781   39.851   1.00   0.93   1SG   3141       ATOM   3141   CG   LEU   384   −9.095   20.333   39.975   1.00   0.93   1SG   3142       ATOM   3142   CD2   LEU   384   −9.979   19.845   38.811   1.00   0.93   1SG   3143       ATOM   3143   CD1   LEU   384   −9.130   21.856   40.151   1.00   0.93   1SG   3144       ATOM   3144   C   LEU   384   −6.707   21.607   38.503   1.00   0.93   1SG   3145       ATOM   3145   O   LEU   384   −7.426   22.338   37.822   1.00   0.93   1SG   3146       ATOM   3146   N   GLU   385   −5.680   22.079   39.230   1.00   0.67   1SG   3147       ATOM   3147   CA   GLU   385   −5.361   23.464   39.135   1.00   0.67   1SG   3148       ATOM   3148   CB   GLU   385   −5.118   24.135   40.497   1.00   0.67   1SG   3149       ATOM   3149   CG   GLU   385   −6.369   24.215   41.374   1.00   0.67   1SG   3150       ATOM   3150   CD   GLU   385   −6.600   22.847   42.002   1.00   0.67   1SG   3151       ATOM   3151   OE1   GLU   385   −5.696   21.978   41.877   1.00   0.67   1SG   3152       ATOM   3152   OE2   GLU   385   −7.682   22.655   42.619   1.00   0.67   1SG   3153       ATOM   3153   C   GLU   385   −4.083   23.533   38.369   1.00   0.67   1SG   3154       ATOM   3154   O   GLU   385   −3.006   23.351   38.934   1.00   0.67   1SG   3155       ATOM   3155   N   GLU   386   −4.175   23.775   37.047   1.00   0.48   1SG   3156       ATOM   3156   CA   GLU   386   −2.996   23.887   36.241   1.00   0.48   1SG   3157       ATOM   3157   CB   GLU   386   −3.305   23.948   34.737   1.00   0.48   1SG   3158       ATOM   3158   CG   GLU   386   −3.973   22.691   34.180   1.00   0.48   1SG   3159       ATOM   3159   CD   GLU   386   −4.408   23.006   32.755   1.00   0.48   1SG   3160       ATOM   3160   OE1   GLU   386   −3.536   23.429   31.949   1.00   0.48   1SG   3161       ATOM   3161   OE2   GLU   386   −5.622   22.841   32.457   1.00   0.48   1SG   3162       ATOM   3162   C   GLU   386   −2.411   25.210   36.593   1.00   0.48   1SG   3163       ATOM   3163   O   GLU   386   −2.578   26.184   35.861   1.00   0.48   1SG   3164       ATOM   3164   N   GLN   387   −1.718   25.284   37.741   1.00   0.38   1SG   3165       ATOM   3165   CA   GLN   387   −1.174   26.539   38.138   1.00   0.38   1SG   3166       ATOM   3166   CB   GLN   387   −1.912   27.154   39.341   1.00   0.38   1SG   3167       ATOM   3167   CG   GLN   387   −3.403   27.406   39.097   1.00   0.38   1SG   3168       ATOM   3168   CD   GLN   387   −3.997   28.015   40.358   1.00   0.38   1SG   3169       ATOM   3169   OE1   GLN   387   −3.304   28.197   41.357   1.00   0.38   1SG   3170       ATOM   3170   NE2   GLN   387   −5.318   28.336   40.316   1.00   0.38   1SG   3171       ATOM   3171   C   GLN   387   0.225   26.303   38.592   1.00   0.38   1SG   3172       ATOM   3172   O   GLN   387   0.478   26.263   39.796   1.00   0.38   1SG   3173       ATOM   3173   N   GLN   388   1.176   26.114   37.654   1.00   0.53   1SG   3174       ATOM   3174   CA   GLN   388   2.520   26.010   38.135   1.00   0.53   1SG   3175       ATOM   3175   CB   GLN   388   3.559   25.873   37.017   1.00   0.53   1SG   3176       ATOM   3176   CG   GLN   388   3.486   24.579   36.219   1.00   0.53   1SG   3177       ATOM   3177   CD   GLN   388   4.559   24.690   35.150   1.00   0.53   1SG   3178       ATOM   3178   OE1   GLN   388   5.752   24.694   35.450   1.00   0.53   1SG   3179       ATOM   3179   NE2   GLN   388   4.121   24.813   33.869   1.00   0.53   1SG   3180       ATOM   3180   C   GLN   388   2.766   27.338   38.749   1.00   0.53   1SG   3181       ATOM   3181   O   GLN   388   2.823   27.480   39.969   1.00   0.53   1SG   3182       ATOM   3182   N   ARG   389   2.902   28.362   37.886   1.00   0.74   1SG   3183       ATOM   3183   CA   ARG   389   2.937   29.694   38.394   1.00   0.74   1SG   3184       ATOM   3184   CB   ARG   389   3.339   30.733   37.336   1.00   0.74   1SG   3185       ATOM   3185   CG   ARG   389   3.379   32.165   37.872   1.00   0.74   1SG   3186       ATOM   3186   CD   ARG   389   3.776   33.202   36.820   1.00   0.74   1SG   3187       ATOM   3187   NE   ARG   389   5.161   32.876   36.376   1.00   0.74   1SG   3188       ATOM   3188   CZ   ARG   389   5.807   33.695   35.494   1.00   0.74   1SG   3189       ATOM   3189   NH1   ARG   389   5.189   34.819   35.027   1.00   0.74   1SG   3190       ATOM   3190   NH2   ARG   389   7.072   33.392   35.083   1.00   0.74   1SG   3191       ATOM   3191   C   ARG   389   1.512   29.939   38.740   1.00   0.74   1SG   3192       ATOM   3192   O   ARG   389   1.171   30.281   39.871   1.00   0.74   1SG   3193       ATOM   3193   N   ASP   390   0.645   29.730   37.732   1.00   0.77   1SG   3194       ATOM   3194   CA   ASP   390   −0.767   29.840   37.910   1.00   0.77   1SG   3195       ATOM   3195   CB   ASP   390   −1.268   31.296   37.876   1.00   0.77   1SG   3196       ATOM   3196   CG   ASP   390   −0.876   31.976   39.181   1.00   0.77   1SG   3197       ATOM   3197   OD1   ASP   390   −1.094   31.362   40.259   1.00   0.77   1SG   3198       ATOM   3198   OD2   ASP   390   −0.350   33.120   39.116   1.00   0.77   1SG   3199       ATOM   3199   C   ASP   390   −1.425   29.136   36.763   1.00   0.77   1SG   3200       ATOM   3200   O   ASP   390   −2.593   28.768   36.861   1.00   0.77   1SG   3201                    
     [0587]               TABLE 8                          Core 3 model                     REMARK Produced by MODELLER: 21 Feb. 2000 18:26:46   1       REMARK MODELLER OBJECTIVE FUNCTION: 3243.0485                                                             ATOM   1   N   MET   1   −33.616   −14.573   18.384   1.00   1.22   1SG   2       ATOM   2   CA   MET   1   −33.694   −14.010   19.750   1.00   1.22   1SG   3       ATOM   3   CB   MET   1   −32.451   −14.410   20.561   1.00   1.22   1SG   4       ATOM   4   CG   MET   1   −31.152   −13.810   20.020   1.00   1.22   1SG   5       ATOM   5   SD   MET   1   −29.663   −14.263   20.961   1.00   1.22   1SG   6       ATOM   6   CE   MET   1   −30.093   −13.274   22.422   1.00   1.22   1SG   7       ATOM   7   C   MET   1   −33.772   −12.521   19.694   1.00   1.22   1SG   8       ATOM   8   O   MET   1   −34.299   −11.953   18.739   1.00   1.22   1SG   9       ATOM   9   N   ALA   2   −33.253   −11.850   20.735   1.00   0.94   1SG   10       ATOM   10   CA   ALA   2   −33.294   −10.420   20.745   1.00   0.94   1SG   11       ATOM   11   CB   ALA   2   −33.058   −9.804   22.134   1.00   0.94   1SG   12       ATOM   12   C   ALA   2   −32.204   −9.944   19.847   1.00   0.94   1SG   13       ATOM   13   O   ALA   2   −31.357   −10.724   19.414   1.00   0.94   1SG   14       ATOM   14   N   PHE   3   −32.214   −8.638   19.526   1.00   0.82   1SG   15       ATOM   15   CA   PHE   3   −31.193   −8.108   18.677   1.00   0.82   1SG   16       ATOM   16   CB   PHE   3   −31.613   −6.827   17.935   1.00   0.82   1SG   17       ATOM   17   CG   PHE   3   −31.903   −5.791   18.965   1.00   0.82   1SG   18       ATOM   18   CG1   PHE   3   −33.118   −5.767   19.610   1.00   0.82   1SG   19       ATOM   19   CD2   PHE   3   −30.960   −4.841   19.283   1.00   0.82   1SG   20       ATOM   20   CE1   PHE   3   −33.388   −4.810   20.560   1.00   0.82   1SG   21       ATOM   21   CE2   PHE   3   −31.224   −3.882   20.232   1.00   0.82   1SG   22       ATOM   22   CZ   PHE   3   −32.440   −3.866   20.873   1.00   0.82   1SG   23       ATOM   23   C   PHE   3   −30.034   −7.770   19.550   1.00   0.82   1SG   24       ATOM   24   O   PHE   3   −30.178   −7.534   20.748   1.00   0.82   1SG   25       ATOM   25   N   PRO   4   −28.873   −7.781   18.963   1.00   0.79   1SG   26       ATOM   26   CA   PRO   4   −27.694   −7.451   19.710   1.00   0.79   1SG   27       ATOM   27   CD   PRO   4   −28.593   −8.720   17.891   1.00   0.79   1SG   28       ATOM   28   CB   PRO   4   −26.530   −8.160   19.012   1.00   0.79   1SG   29       ATOM   29   CG   PRO   4   −27.088   −8.565   17.637   1.00   0.79   1SG   30       ATOM   30   C   PRO   4   −27.547   −5.968   19.750   1.00   0.79   1SG   31       ATOM   31   O   PRO   4   −28.113   −5.292   18.892   1.00   0.79   1SG   32       ATOM   32   N   LYS   5   −26.807   −5.439   20.741   1.00   0.94   1SG   33       ATOM   33   CA   LYS   5   −26.609   −4.024   20.787   1.00   0.94   1SG   34       ATOM   34   CB   LYS   5   −25.941   −3.541   22.086   1.00   0.94   1SG   35       ATOM   35   CG   LYS   5   −25.727   −2.028   22.152   1.00   0.94   1SG   36       ATOM   36   CD   LYS   5   −27.022   −1.217   22.250   1.00   0.94   1SG   37       ATOM   37   CE   LYS   5   −27.800   −1.147   20.935   1.00   0.94   1SG   38       ATOM   38   NZ   LYS   5   −29.033   −0.350   21.121   1.00   0.94   1SG   39       ATOM   39   C   LYS   5   −25.702   −3.707   19.648   1.00   0.94   1SG   40       ATOM   40   O   LYS   5   −24.880   −4.532   19.249   1.00   0.94   1SG   41       ATOM   41   N   MET   6   −25.841   −2.502   19.069   1.00   1.04   1SG   42       ATOM   42   CA   MET   6   −25.011   −2.176   17.953   1.00   1.04   1SG   43       ATOM   43   CB   MET   6   −25.735   −1.311   16.906   1.00   1.04   1SG   44       ATOM   44   CG   MET   6   −24.960   −1.145   15.598   1.00   1.04   1SG   45       ATOM   45   SD   MET   6   −24.888   −2.641   14.565   1.00   1.04   1SG   46       ATOM   46   CE   MET   6   −26.624   −2.572   14.035   1.00   1.04   1SG   47       ATOM   47   C   MET   6   −23.845   −1.400   18.476   1.00   1.04   1SG   48       ATOM   48   O   MET   6   −23.962   −0.213   18.778   1.00   1.04   1SG   49       ATOM   49   N   ARG   7   −22.678   −2.065   18.601   1.00   0.90   1SG   50       ATOM   50   CA   ARG   7   −21.505   −1.406   19.100   1.00   0.90   1SG   51       ATOM   51   CB   ARG   7   −20.458   −2.373   19.678   1.00   0.90   1SG   52       ATOM   52   CG   ARG   7   −20.924   −3.141   20.912   1.00   0.90   1SG   53       ATOM   53   CD   ARG   7   −19.932   −4.216   21.355   1.00   0.90   1SG   54       ATOM   54   NE   ARG   7   −19.805   −5.172   20.219   1.00   0.90   1SG   55       ATOM   55   CZ   ARG   7   −18.957   −6.236   20.304   1.00   0.90   1SG   56       ATOM   56   NH1   ARG   7   −18.224   −6.434   21.438   1.00   0.90   1SG   57       ATOM   57   NH2   ARG   7   −18.843   −7.103   19.255   1.00   0.90   1SG   58       ATOM   58   C   ARG   7   −20.851   −0.765   17.932   1.00   0.90   1SG   59       ATOM   59   O   ARG   7   −20.261   −1.443   17.090   1.00   0.90   1SG   60       ATOM   60   N   LEU   8   −20.932   0.570   17.833   1.00   0.75   1SG   61       ATOM   61   CA   LEU   8   −20.311   1.139   16.685   1.00   0.75   1SG   62       ATOM   62   CB   LEU   8   −21.309   1.870   15.770   1.00   0.75   1SG   63       ATOM   63   CG   LEU   8   −20.767   2.155   14.361   1.00   0.75   1SG   64       ATOM   64   CD2   LEU   8   −20.514   0.836   13.620   1.00   0.75   1SG   65       ATOM   65   CD1   LEU   8   −19.539   3.074   14.386   1.00   0.75   1SG   66       ATOM   66   C   LEU   8   −19.323   2.143   17.172   1.00   0.75   1SG   67       ATOM   67   O   LEU   8   −19.677   3.090   17.872   1.00   0.75   1SG   68       ATOM   68   N   MET   9   −18.039   1.936   16.827   1.00   0.69   1SG   69       ATOM   69   CA   MET   9   −17.028   2.899   17.145   1.00   0.69   1SG   70       ATOM   70   CB   MET   9   −15.850   2.352   17.975   1.00   0.69   1SG   71       ATOM   71   CG   MET   9   −16.238   1.944   19.399   1.00   0.69   1SG   72       ATOM   72   SD   MET   9   −14.836   1.560   20.495   1.00   0.69   1SG   73       ATOM   73   CE   MET   9   −14.403   −0.012   19.696   1.00   0.69   1SG   74       ATOM   74   C   MET   9   −16.498   3.298   15.818   1.00   0.69   1SG   75       ATOM   75   O   MET   9   −16.399   2.461   14.925   1.00   0.69   1SG   76       ATOM   76   N   TYR   10   −16.164   4.584   15.621   1.00   0.75   1SG   77       ATOM   77   CA   TYR   10   −15.740   4.913   14.298   1.00   0.75   1SG   78       ATOM   78   CB   TYR   10   −16.688   5.894   13.590   1.00   0.75   1SG   79       ATOM   79   CG   TYR   10   −16.519   7.249   14.200   1.00   0.75   1SG   80       ATOM   80   CD1   TYR   10   −16.669   7.465   15.552   1.00   0.75   1SG   81       ATOM   81   CD2   TYR   10   −16.230   8.330   13.396   1.00   0.75   1SG   82       ATOM   82   CE1   TYR   10   −16.531   8.733   16.064   1.00   0.75   1SG   83       ATOM   83   CE2   TYR   10   −16.086   9.600   13.900   1.00   0.75   1SG   84       ATOM   84   CZ   TYR   10   −16.234   9.791   15.250   1.00   0.75   1SG   85       ATOM   85   OH   TYR   10   −16.102   11.071   15.819   1.00   0.75   1SG   86       ATOM   86   C   TYR   10   −14.415   5.577   14.363   1.00   0.75   1SG   87       ATOM   87   O   TYR   10   −14.140   6.388   15.247   1.00   0.75   1SG   88       ATOM   88   N   ILE   11   −13.522   5.183   13.442   1.00   0.67   1SG   89       ATOM   89   CA   ILE   11   −12.321   5.937   13.333   1.00   0.67   1SG   90       ATOM   90   CB   ILE   11   −11.099   5.084   13.094   1.00   0.67   1SG   91       ATOM   91   CG2   ILE   11   −9.870   6.008   13.039   1.00   0.67   1SG   92       ATOM   92   CG1   ILE   11   −10.972   4.004   14.185   1.00   0.67   1SG   93       ATOM   93   CD1   ILE   11   −12.006   2.884   14.070   1.00   0.67   1SG   94       ATOM   94   C   ILE   11   −12.593   6.735   12.102   1.00   0.67   1SG   95       ATOM   95   O   ILE   11   −11.715   6.996   11.283   1.00   0.67   1SG   96       ATOM   96   N   CYS   12   −13.864   7.153   11.949   1.00   0.69   1SG   97       ATOM   97   CA   CYS   12   −14.229   7.892   10.782   1.00   0.69   1SG   98       ATOM   98   CB   CYS   12   −15.739   8.003   10.522   1.00   0.69   1SG   99       ATOM   99   SG   CYS   12   −16.080   8.977   9.032   1.00   0.69   1SG   100       ATOM   100   C   CYS   12   −13.677   9.257   10.932   1.00   0.69   1SG   101       ATOM   101   O   CYS   12   −13.439   9.933   9.932   1.00   0.69   1SG   102       ATOM   102   N   LEU   13   −13.515   9.718   12.189   1.00   0.74   1SG   103       ATOM   103   CA   LEU   13   −12.873   10.986   12.328   1.00   0.74   1SG   104       ATOM   104   CB   LEU   13   −13.071   11.695   13.678   1.00   0.74   1SG   105       ATOM   105   CG   LEU   13   −14.484   12.261   13.879   1.00   0.74   1SG   106       ATOM   106   CD2   LEU   13   −15.020   12.919   12.603   1.00   0.74   1SG   107       ATOM   107   CD1   LEU   13   −14.518   13.217   15.076   1.00   0.74   1SG   108       ATOM   108   C   LEU   13   −11.425   10.710   12.169   1.00   0.74   1SG   109       ATOM   109   O   LEU   13   −10.637   10.785   13.112   1.00   0.74   1SG   110       ATOM   110   N   LEU   14   −11.077   10.375   10.919   1.00   0.54   1SG   111       ATOM   111   CA   LEU   14   −9.778   10.057   10.442   1.00   0.54   1SG   112       ATOM   112   CB   LEU   14   −9.729   8.630   9.874   1.00   0.54   1SG   113       ATOM   113   CG   LEU   14   −8.368   8.187   9.327   1.00   0.54   1SG   114       ATOM   114   CD2   LEU   14   −8.525   6.881   8.538   1.00   0.54   1SG   115       ATOM   115   CD1   LEU   14   −7.309   8.095   10.440   1.00   0.54   1SG   116       ATOM   116   C   LEU   14   −9.612   11.004   9.309   1.00   0.54   1SG   117       ATOM   117   O   LEU   14   −10.531   11.178   8.507   1.00   0.54   1SG   118       ATOM   118   N   VAL   15   −8.452   11.671   9.230   1.00   0.53   1SG   119       ATOM   119   CA   VAL   15   −8.315   12.596   8.155   1.00   0.53   1SG   120       ATOM   120   CB   VAL   15   −7.569   13.853   8.523   1.00   0.53   1SG   121       ATOM   121   CG1   VAL   15   −6.181   13.498   9.090   1.00   0.53   1SG   122       ATOM   122   CG2   VAL   15   −7.516   14.757   7.280   1.00   0.53   1SG   123       ATOM   123   C   VAL   15   −7.595   11.913   7.040   1.00   0.53   1SG   124       ATOM   124   O   VAL   15   −6.418   11.574   7.161   1.00   0.53   1SG   125       ATOM   125   N   LEU   16   −8.338   11.647   5.944   1.00   0.59   1SG   126       ATOM   126   CA   LEU   16   −7.841   11.072   4.724   1.00   0.59   1SG   127       ATOM   127   CB   LEU   16   −6.337   11.254   4.452   1.00   0.59   1SG   128       ATOM   128   CG   LEU   16   −5.960   12.733   4.245   1.00   0.59   1SG   129       ATOM   129   CD2   LEU   16   −6.938   13.430   3.284   1.00   0.59   1SG   130       ATOM   130   CD1   LEU   16   −4.491   12.881   3.820   1.00   0.59   1SG   131       ATOM   131   C   LEU   16   −8.190   9.619   4.683   1.00   0.59   1SG   132       ATOM   132   O   LEU   16   −9.220   9.215   5.222   1.00   0.59   1SG   133       ATOM   133   N   GLY   17   −7.333   8.801   4.023   1.00   0.54   1SG   134       ATOM   134   CA   GLY   17   −7.579   7.388   3.928   1.00   0.54   1SG   135       ATOM   135   C   GLY   17   −6.444   6.725   3.202   1.00   0.54   1SG   136       ATOM   136   O   GLY   17   −6.637   5.698   2.553   1.00   0.54   1SG   137       ATOM   137   N   ALA   18   −5.216   7.270   3.306   1.00   0.55   1SG   138       ATOM   138   CA   ALA   18   −4.134   6.681   2.571   1.00   0.55   1SG   139       ATOM   139   CB   ALA   18   −2.797   7.400   2.825   1.00   0.55   1SG   140       ATOM   140   C   ALA   18   −3.960   5.248   2.974   1.00   0.55   1SG   141       ATOM   141   O   ALA   18   −4.121   4.341   2.165   1.00   0.55   1SG   142       ATOM   142   N   LEU   19   −3.604   4.984   4.237   1.00   0.70   1SG   143       ATOM   143   CA   LEU   19   −3.436   3.618   4.630   1.00   0.70   1SG   144       ATOM   144   CB   LEU   19   −2.586   3.483   5.916   1.00   0.70   1SG   145       ATOM   145   CG   LEU   19   −2.087   2.060   6.259   1.00   0.70   1SG   146       ATOM   146   CD2   LEU   19   −3.202   1.007   6.322   1.00   0.70   1SG   147       ATOM   147   CG1   LEU   19   −1.264   2.093   7.551   1.00   0.70   1SG   148       ATOM   148   C   LEU   19   −4.782   3.006   4.870   1.00   0.70   1SG   149       ATOM   149   O   LEU   19   −5.119   1.978   4.285   1.00   0.70   1SG   150       ATOM   150   N   CYS   20   −5.578   3.687   5.723   1.00   1.03   1SG   151       ATOM   151   CA   CYS   20   −6.898   3.336   6.155   1.00   1.03   1SG   152       ATOM   152   CB   CYS   20   −8.017   3.968   5.311   1.00   1.03   1SG   153       ATOM   153   SG   CYS   20   −9.663   3.478   5.901   1.00   1.03   1SG   154       ATOM   154   C   CYS   20   −7.093   1.872   6.169   1.00   1.03   1SG   155       ATOM   155   O   CYS   20   −7.693   1.305   5.258   1.00   1.03   1SG   156       ATOM   156   N   LEU   21   −6.581   1.211   7.223   1.00   1.27   1SG   157       ATOM   157   CA   LEU   21   −6.812   −0.195   7.338   1.00   1.27   1SG   158       ATOM   158   CB   LEU   21   −5.565   −1.058   7.101   1.00   1.27   1SG   159       ATOM   159   CG   LEU   21   −5.842   −2.566   7.230   1.00   1.27   1SG   160       ATOM   160   CD2   LEU   21   −4.543   −3.384   7.196   1.00   1.27   1SG   161       ATOM   161   CG1   LEU   21   −6.848   −3.025   6.167   1.00   1.27   1SG   162       ATOM   162   C   LEU   21   −7.275   −0.439   8.741   1.00   1.27   1SG   163       ATOM   163   O   LEU   21   −7.138   0.426   9.601   1.00   1.27   1SG   164       ATOM   164   N   TYR   22   −7.852   −1.627   9.009   1.00   1.13   1SG   165       ATOM   165   CA   TYR   22   −8.339   −1.950   10.323   1.00   1.13   1SG   166       ATOM   166   CB   TYR   22   −9.749   −1.401   10.619   1.00   1.13   1SG   167       ATOM   167   CG   TYR   22   −9.715   0.077   10.466   1.00   1.13   1SG   168       ATOM   168   CD1   TYR   22   −9.357   0.875   11.526   1.00   1.13   1SG   169       ATOM   169   CD2   TYR   22   −10.022   0.656   9.256   1.00   1.13   1SG   170       ATOM   170   CE1   TYR   22   −9.313   2.240   11.386   1.00   1.13   1SG   171       ATOM   171   CE2   TYR   22   −9.982   2.020   9.109   1.00   1.13   1SG   172       ATOM   172   CZ   TYR   22   −9.630   2.809   10.176   1.00   1.13   1SG   173       ATOM   173   OH   TYR   22   −9.588   4.209   10.020   1.00   1.13   1SG   174       ATOM   174   C   TYR   22   −8.502   −3.431   10.328   1.00   1.13   1SG   175       ATOM   175   O   TYR   22   −7.800   −4.143   9.611   1.00   1.13   1SG   176       ATOM   176   N   PHE   23   −9.413   −3.939   11.184   1.00   0.72   1SG   177       ATOM   177   CA   PHE   23   −9.697   −5.342   11.171   1.00   0.72   1SG   178       ATOM   178   CB   PHE   23   −10.629   −5.787   12.314   1.00   0.72   1SG   179       ATOM   179   CG   PHE   23   −10.880   −7.249   12.144   1.00   0.72   1SG   180       ATOM   180   CD1   PHE   23   −11.936   −7.689   11.379   1.00   0.72   1SG   181       ATOM   181   CD2   PHE   23   −10.061   −8.181   12.737   1.00   0.72   1SG   182       ATOM   182   CE1   PHE   23   −12.172   −9.034   11.212   1.00   0.72   1SG   183       ATOM   183   CE2   PHE   23   −10.291   −9.527   12.581   1.00   0.72   1SG   184       ATOM   184   CZ   PHE   23   −11.354   −9.953   11.814   1.00   0.72   1SG   185       ATOM   185   C   PHE   23   −10.378   −5.625   9.878   1.00   0.72   1SG   186       ATOM   186   O   PHE   23   −10.034   −6.563   9.163   1.00   0.72   1SG   187       ATOM   187   N   SER   24   −11.374   −4.786   9.533   1.00   0.53   1SG   188       ATOM   188   CA   SER   24   −12.062   −4.947   8.290   1.00   0.53   1SG   189       ATOM   189   CB   SER   24   −13.277   −5.886   8.373   1.00   0.53   1SG   190       ATOM   190   OG   SER   24   −13.921   −5.953   7.112   1.00   0.53   1SG   191       ATOM   191   C   SER   24   −12.563   −3.600   7.900   1.00   0.53   1SG   192       ATOM   192   O   SER   24   −13.090   −2.859   8.725   1.00   0.53   1SG   193       ATOM   193   N   MET   25   −12.410   −3.253   6.607   1.00   0.72   1SG   194       ATOM   194   CA   MET   25   −12.840   −1.964   6.179   1.00   0.72   1SG   195       ATOM   195   CB   MET   25   −12.628   −1.750   4.670   1.00   0.72   1SG   196       ATOM   196   CG   MET   25   −11.163   −1.776   4.227   1.00   0.72   1SG   197       ATOM   197   SD   MET   25   −10.157   −0.395   4.846   1.00   0.72   1SG   198       ATOM   198   CE   MET   25   −10.843   0.845   3.709   1.00   0.72   1SG   199       ATOM   199   C   MET   25   −14.303   −1.894   6.452   1.00   0.72   1SG   200       ATOM   200   O   MET   25   −14.792   −0.940   7.057   1.00   0.72   1SG   201       ATOM   201   N   TYR   26   −15.036   −2.941   6.033   1.00   0.81   1SG   202       ATOM   202   CA   TYR   26   −16.440   −2.968   6.285   1.00   0.81   1SG   203       ATOM   203   CB   TYR   26   −17.223   −3.839   5.289   1.00   0.81   1SG   204       ATOM   204   CG   TYR   26   −18.621   −3.960   5.790   1.00   0.81   1SG   205       ATOM   205   CD1   TYR   26   −19.554   −2.977   5.553   1.00   0.81   1SG   206       ATOM   206   CD2   TYR   26   −18.996   −5.075   6.503   1.00   0.81   1SG   207       ATOM   207   CE1   TYR   26   −20.841   −3.110   6.022   1.00   0.81   1SG   208       ATOM   208   CE2   TYR   26   −20.278   −5.213   6.973   1.00   0.81   1SG   209       ATOM   209   CZ   TYR   26   −21.205   −4.229   6.733   1.00   0.81   1SG   210       ATOM   210   OH   TYR   26   −22.526   −4.365   7.212   1.00   0.81   1SG   211       ATOM   211   C   TYR   26   −16.623   −3.551   7.641   1.00   0.81   1SG   212       ATOM   212   O   TYR   26   −16.612   −4.768   7.817   1.00   0.81   1SG   213       ATOM   213   N   SER   27   −16.775   −2.678   8.652   1.00   0.66   1SG   214       ATOM   214   CA   SER   27   −16.991   −3.158   9.982   1.00   0.66   1SG   215       ATOM   215   CB   SER   27   −15.704   −3.517   10.740   1.00   0.66   1SG   216       ATOM   216   OG   SER   27   −15.039   −4.598   10.103   1.00   0.66   1SG   217       ATOM   217   C   SER   27   −17.618   −2.049   10.744   1.00   0.66   1SG   218       ATOM   218   O   SER   27   −17.607   −0.896   10.315   1.00   0.66   1SG   219       ATOM   219   N   LEU   28   −18.211   −2.388   11.900   1.00   0.42   1SG   220       ATOM   220   CA   LEU   28   −18.796   −1.374   12.713   1.00   0.42   1SG   221       ATOM   221   CB   LEU   28   −19.508   −1.938   13.949   1.00   0.42   1SG   222       ATOM   222   CG   LEU   28   −20.750   −2.779   13.608   1.00   0.42   1SG   223       ATOM   223   CD2   LEU   28   −21.710   −2.005   12.696   1.00   0.42   1SG   224       ATOM   224   CD1   LEU   28   −21.424   −3.309   14.880   1.00   0.42   1SG   225       ATOM   225   C   LEU   28   −17.686   −0.502   13.190   1.00   0.42   1SG   226       ATOM   226   O   LEU   28   −17.779   0.725   13.163   1.00   0.42   1SG   227       ATOM   227   N   ASN   29   −16.580   −1.124   13.629   1.00   0.36   1SG   228       ATOM   228   CA   ASN   29   −15.497   −0.348   14.147   1.00   0.36   1SG   229       ATOM   229   CB   ASN   29   −14.387   −1.210   14.777   1.00   0.36   1SG   230       ATOM   230   CG   ASN   29   −14.939   −1.841   16.049   1.00   0.36   1SG   231       ATOM   231   OD1   ASN   29   −14.786   −1.296   17.141   1.00   0.36   1SG   232       ATOM   232   ND2   ASN   29   −15.609   −3.016   15.908   1.00   0.36   1SG   233       ATOM   233   C   ASN   29   −14.928   0.482   13.039   1.00   0.36   1SG   234       ATOM   234   O   ASN   29   −14.699   1.674   13.230   1.00   0.36   1SG   235       ATOM   235   N   PRO   30   −14.659   −0.042   11.879   1.00   0.63   1SG   236       ATOM   236   CA   PRO   30   −14.154   0.906   10.930   1.00   0.63   1SG   237       ATOM   237   CD   PRO   30   −13.926   −1.298   11.796   1.00   0.63   1SG   238       ATOM   238   CB   PRO   30   −13.229   0.147   9.984   1.00   0.63   1SG   239       ATOM   239   CG   PRO   30   −12.755   −1.035   10.838   1.00   0.63   1SG   240       ATOM   240   C   PRO   30   −15.200   1.718   10.234   1.00   0.63   1SG   241       ATOM   241   O   PRO   30   −16.206   1.170   9.785   1.00   0.63   1SG   242       ATOM   242   N   PHE   31   −14.948   3.036   10.135   1.00   0.86   1SG   243       ATOM   243   CA   PHE   31   −15.733   3.996   9.416   1.00   0.86   1SG   244       ATOM   244   CB   PHE   31   −16.847   4.674   10.234   1.00   0.86   1SG   245       ATOM   245   CG   PHE   31   −18.035   3.775   10.213   1.00   0.86   1SG   246       ATOM   246   CD1   PHE   31   −18.841   3.761   9.095   1.00   0.86   1SG   247       ATOM   247   CD2   PHE   31   −18.358   2.970   11.282   1.00   0.86   1SG   248       ATOM   248   CE1   PHE   31   −19.949   2.953   9.032   1.00   0.86   1SG   249       ATOM   249   CE2   PHE   31   −19.469   2.164   11.213   1.00   0.86   1SG   250       ATOM   250   CZ   PHE   31   −20.268   2.147   10.096   1.00   0.86   1SG   251       ATOM   251   C   PHE   31   −14.752   5.041   9.008   1.00   0.86   1SG   252       ATOM   252   O   PHE   31   −13.847   5.358   9.777   1.00   0.86   1SG   253       ATOM   253   N   LYS   32   −14.876   5.597   7.783   1.00   0.81   1SG   254       ATOM   254   CA   LYS   32   −13.866   6.536   7.374   1.00   0.81   1SG   255       ATOM   255   CB   LYS   32   −12.866   5.944   6.364   1.00   0.81   1SG   256       ATOM   256   CG   LYS   32   −13.478   5.489   5.031   1.00   0.81   1SG   257       ATOM   257   CD   LYS   32   −14.471   4.324   5.148   1.00   0.81   1SG   258       ATOM   258   CE   LYS   32   −14.849   3.706   3.794   1.00   0.81   1SG   259       ATOM   259   NZ   LYS   32   −15.798   2.583   3.974   1.00   0.81   1SG   260       ATOM   260   C   LYS   32   −14.488   7.750   6.739   1.00   0.81   1SG   261       ATOM   261   O   LYS   32   −15.474   7.644   6.010   1.00   0.81   1SG   262       ATOM   262   N   GLU   33   −13.910   8.944   7.042   1.00   0.67   1SG   263       ATOM   263   CA   GLU   33   −14.358   10.234   6.576   1.00   0.67   1SG   264       ATOM   264   CB   GLU   33   −14.312   11.338   7.650   1.00   0.67   1SG   265       ATOM   265   CG   GLU   33   −14.723   12.713   7.113   1.00   0.67   1SG   266       ATOM   266   CD   GLU   33   −14.256   13.792   8.080   1.00   0.67   1SG   267       ATOM   267   OE1   GLU   33   −13.513   13.465   9.044   1.00   0.67   1SG   268       ATOM   268   OE2   GLU   33   −14.639   14.972   7.858   1.00   0.67   1SG   269       ATOM   269   C   GLU   33   −13.413   10.697   5.518   1.00   0.67   1SG   270       ATOM   270   O   GLU   33   −12.199   10.558   5.661   1.00   0.67   1SG   271       ATOM   271   N   GLN   34   −13.957   11.278   4.429   1.00   0.59   1SG   272       ATOM   272   CA   GLN   34   −13.131   11.730   3.349   1.00   0.59   1SG   273       ATOM   273   CB   GLN   34   −13.608   11.270   1.959   1.00   0.59   1SG   274       ATOM   274   CG   GLN   34   −12.924   11.981   0.784   1.00   0.59   1SG   275       ATOM   275   CD   GLN   34   −11.455   11.587   0.718   1.00   0.59   1SG   276       ATOM   276   OE1   GLN   34   −10.601   12.466   0.605   1.00   0.59   1SG   277       ATOM   277   NE2   GLN   34   −11.150   10.261   0.764   1.00   0.59   1SG   278       ATOM   278   C   GLN   34   −13.123   13.216   3.329   1.00   0.59   1SG   279       ATOM   279   O   GLN   34   −14.156   13.872   3.442   1.00   0.59   1SG   280       ATOM   280   N   SER   35   −11.913   13.775   3.171   1.00   0.54   1SG   281       ATOM   281   CA   SER   35   −11.702   15.186   3.128   1.00   0.54   1SG   282       ATOM   282   CB   SER   35   −10.283   15.607   3.542   1.00   0.54   1SG   283       ATOM   283   OG   SER   35   −10.062   15.297   4.911   1.00   0.54   1SG   284       ATOM   284   C   SER   35   −11.904   15.623   1.723   1.00   0.54   1SG   285       ATOM   285   O   SER   35   −12.892   15.245   1.094   1.00   0.54   1SG   286       ATOM   286   N   PHE   36   −10.910   16.388   1.219   1.00   0.59   1SG   287       ATOM   287   CA   PHE   36   −10.877   17.118   −0.019   1.00   0.59   1SG   288       ATOM   288   CB   PHE   36   −9.432   17.150   −0.555   1.00   0.59   1SG   289       ATOM   289   CG   PHE   36   −8.529   17.512   0.580   1.00   0.59   1SG   290       ATOM   290   CD1   PHE   36   −8.091   16.530   1.439   1.00   0.59   1SG   291       ATOM   291   CD2   PHE   36   −8.127   18.806   0.807   1.00   0.59   1SG   292       ATOM   292   CE1   PHE   36   −7.267   16.823   2.500   1.00   0.59   1SG   293       ATOM   293   CE2   PHE   36   −7.301   19.103   1.866   1.00   0.59   1SG   294       ATOM   294   CZ   PHE   36   −6.864   18.117   2.715   1.00   0.59   1SG   295       ATOM   295   C   PHE   36   −11.683   16.379   −1.033   1.00   0.59   1SG   296       ATOM   296   O   PHE   36   −12.858   16.670   −1.246   1.00   0.59   1SG   297       ATOM   297   N   VAL   37   −11.067   15.363   −1.641   1.00   0.69   1SG   298       ATOM   298   CA   VAL   37   −11.706   14.493   −2.566   1.00   0.69   1SG   299       ATOM   299   CB   VAL   37   −12.691   15.145   −3.502   1.00   0.69   1SG   300       ATOM   300   CG1   VAL   37   −12.020   16.354   −4.180   1.00   0.69   1SG   301       ATOM   301   CG2   VAL   37   −13.183   14.066   −4.487   1.00   0.69   1SG   302       ATOM   302   C   VAL   37   −10.580   13.925   −3.339   1.00   0.69   1SG   303       ATOM   303   O   VAL   37   −10.449   14.142   −4.544   1.00   0.69   1SG   304       ATOM   304   N   TYR   38   −9.698   13.187   −2.646   1.00   0.62   1SG   305       ATOM   305   CA   TYR   38   −8.644   12.616   −3.415   1.00   0.62   1SG   306       ATOM   306   CB   TYR   38   −7.341   12.309   −2.653   1.00   0.62   1SG   307       ATOM   307   CG   TYR   38   −6.643   13.616   −2.485   1.00   0.62   1SG   308       ATOM   308   CG1   TYR   38   −7.097   14.522   −1.559   1.00   0.62   1SG   309       ATOM   309   CD2   TYR   38   −5.537   13.939   −3.245   1.00   0.62   1SG   310       ATOM   310   CE1   TYR   38   −6.467   15.732   −1.398   1.00   0.62   1SG   311       ATOM   311   CE2   TYR   38   −4.900   15.150   −3.087   1.00   0.62   1SG   312       ATOM   312   CZ   TYR   38   −5.368   16.051   −2.160   1.00   0.62   1SG   313       ATOM   313   OH   TYR   38   −4.727   17.298   −1.984   1.00   0.62   1SG   314       ATOM   314   C   TYR   38   −9.201   11.385   −4.025   1.00   0.62   1SG   315       ATOM   315   O   TYR   38   −9.903   10.597   −3.393   1.00   0.62   1SG   316       ATOM   316   N   LYS   39   −8.893   11.259   −5.325   1.00   0.63   1SG   317       ATOM   317   CA   LYS   39   −9.350   10.272   −6.249   1.00   0.63   1SG   318       ATOM   318   CB   LYS   39   −8.700   10.562   −7.622   1.00   0.63   1SG   319       ATOM   319   CG   LYS   39   −9.407   10.037   −8.871   1.00   0.63   1SG   320       ATOM   320   CD   LYS   39   −8.806   10.639   −10.139   1.00   0.63   1SG   321       ATOM   321   CE   LYS   39   −8.757   12.163   −10.091   1.00   0.63   1SG   322       ATOM   322   NZ   LYS   39   −8.034   12.671   −11.272   1.00   0.63   1SG   323       ATOM   323   C   LYS   39   −8.912   8.922   −5.770   1.00   0.63   1SG   324       ATOM   324   O   LYS   39   −9.717   8.000   −5.647   1.00   0.63   1SG   325       ATOM   325   N   LYS   40   −7.616   8.780   −5.447   1.00   0.63   1SG   326       ATOM   326   CA   LYS   40   −7.089   7.500   −5.055   1.00   0.63   1SG   327       ATOM   327   CB   LYS   40   −5.593   7.534   −4.701   1.00   0.63   1SG   328       ATOM   328   CG   LYS   40   −4.651   7.928   −5.843   1.00   0.63   1SG   329       ATOM   329   CD   LYS   40   −4.575   6.918   −6.990   1.00   0.63   1SG   330       ATOM   330   CE   LYS   40   −3.514   7.286   −8.031   1.00   0.63   1SG   331       ATOM   331   NZ   LYS   40   −2.162   6.971   −7.515   1.00   0.63   1SG   332       ATOM   332   C   LYS   40   −7.758   7.070   −3.789   1.00   0.63   1SG   333       ATOM   333   O   LYS   40   −8.081   5.898   −3.594   1.00   0.63   1SG   334       ATOM   334   N   ASP   41   −7.956   8.025   −2.880   1.00   0.34   1SG   335       ATOM   335   CA   ASP   41   −8.498   7.644   −1.608   1.00   0.34   1SG   336       ATOM   336   CB   ASP   41   −8.442   8.767   −0.556   1.00   0.34   1SG   337       ATOM   337   CG   ASP   41   −6.980   8.922   −0.177   1.00   0.34   1SG   338       ATOM   338   OD1   ASP   41   −6.272   7.877   −0.192   1.00   0.34   1SG   339       ATOM   339   OD2   ASP   41   −6.546   10.073   0.106   1.00   0.34   1SG   340       ATOM   340   C   ASP   41   −9.908   7.206   −1.761   1.00   0.34   1SG   341       ATOM   341   O   ASP   41   −10.338   6.273   −1.085   1.00   0.34   1SG   342       ATOM   342   N   GLY   42   −10.648   7.878   −2.655   1.00   0.15   1SG   343       ATOM   343   CA   GLY   42   −12.030   7.573   −2.828   1.00   0.15   1SG   344       ATOM   344   C   GLY   42   −12.149   6.144   −3.259   1.00   0.15   1SG   345       ATOM   345   O   GLY   42   −13.044   5.423   −2.819   1.00   0.15   1SG   346       ATOM   346   N   ASN   43   −11.225   5.699   −4.125   1.00   0.27   1SG   347       ATOM   347   CA   ASN   43   −11.306   4.361   −4.646   1.00   0.27   1SG   348       ATOM   348   CB   ASN   43   −10.111   4.006   −5.544   1.00   0.27   1SG   349       ATOM   349   CG   ASN   43   −10.032   4.922   −6.757   1.00   0.27   1SG   350       ATOM   350   OD1   ASN   43   −8.971   5.494   −7.010   1.00   0.27   1SG   351       ATOM   351   ND2   ASN   43   −11.148   5.031   −7.530   1.00   0.27   1SG   352       ATOM   352   C   ASN   43   −11.209   3.374   −3.530   1.00   0.27   1SG   353       ATOM   353   O   ASN   43   −12.063   2.504   −3.358   1.00   0.27   1SG   354       ATOM   354   N   PHE   44   −10.149   3.506   −2.721   1.00   0.34   1SG   355       ATOM   355   CA   PHE   44   −9.926   2.549   −1.684   1.00   0.34   1SG   356       ATOM   356   CB   PHE   44   −8.650   2.813   −0.870   1.00   0.34   1SG   357       ATOM   357   CG   PHE   44   −7.497   2.175   −1.565   1.00   0.34   1SG   358       ATOM   358   CD1   PHE   44   −6.837   2.808   −2.593   1.00   0.34   1SG   359       ATOM   359   CD2   PHE   44   −7.069   0.931   −1.161   1.00   0.34   1SG   360       ATOM   360   CE1   PHE   44   −5.771   2.199   −3.213   1.00   0.34   1SG   361       ATOM   361   CE2   PHE   44   −6.005   0.316   −1.772   1.00   0.34   1SG   362       ATOM   362   CZ   PHE   44   −5.353   0.957   −2.798   1.00   0.34   1SG   363       ATOM   363   C   PHE   44   −11.061   2.500   −0.726   1.00   0.34   1SG   364       ATOM   364   O   PHE   44   −11.541   1.414   −0.406   1.00   0.34   1SG   365       ATOM   365   N   LEU   45   −11.518   3.663   −0.237   1.00   0.31   1SG   366       ATOM   366   CA   LEU   45   −12.552   3.700   0.754   1.00   0.31   1SG   367       ATOM   367   CB   LEU   45   −12.688   5.087   1.406   1.00   0.31   1SG   368       ATOM   368   CG   LEU   45   −11.416   5.487   2.178   1.00   0.31   1SG   369       ATOM   369   CD2   LEU   45   −10.937   4.356   3.105   1.00   0.31   1SG   370       ATOM   370   CD1   LEU   45   −11.601   6.825   2.909   1.00   0.31   1SG   371       ATOM   371   C   LEU   45   −13.886   3.305   0.183   1.00   0.31   1SG   372       ATOM   372   O   LEU   45   −14.664   2.596   0.821   1.00   0.31   1SG   373       ATOM   373   N   LYS   46   −14.178   3.729   −1.062   1.00   0.29   1SG   374       ATOM   374   CA   LYS   46   −15.484   3.527   −1.626   1.00   0.29   1SG   375       ATOM   375   CB   LYS   46   −15.670   4.084   −3.060   1.00   0.29   1SG   376       ATOM   376   CG   LYS   46   −15.798   5.611   −3.128   1.00   0.29   1SG   377       ATOM   377   CD   LYS   46   −15.899   6.178   −4.547   1.00   0.29   1SG   378       ATOM   378   CE   LYS   46   −16.229   7.674   −4.564   1.00   0.29   1SG   379       ATOM   379   NZ   LYS   46   −16.585   8.115   −5.932   1.00   0.29   1SG   380       ATOM   380   C   LYS   46   −15.815   2.078   −1.647   1.00   0.29   1SG   381       ATOM   381   O   LYS   46   −16.963   1.705   −1.422   1.00   0.29   1SG   382       ATOM   382   N   LEU   47   −14.831   1.204   −1.904   1.00   0.35   1SG   383       ATOM   383   CA   LEU   47   −15.176   −0.180   −1.997   1.00   0.35   1SG   384       ATOM   384   CB   LEU   47   −13.993   −1.048   −2.451   1.00   0.35   1SG   385       ATOM   385   CG   LEU   47   −13.534   −0.657   −3.869   1.00   0.35   1SG   386       ATOM   386   CD2   LEU   47   −14.737   −0.495   −4.815   1.00   0.35   1SG   387       ATOM   387   CD1   LEU   47   −12.461   −1.617   −4.405   1.00   0.35   1SG   388       ATOM   388   C   LEU   47   −15.710   −0.682   −0.684   1.00   0.35   1SG   389       ATOM   389   O   LEU   47   −16.683   −1.435   −0.668   1.00   0.35   1SG   390       ATOM   390   N   PRO   48   −15.120   −0.313   0.419   1.00   0.59   1SG   391       ATOM   391   CA   PRO   48   −15.596   −0.791   1.683   1.00   0.59   1SG   392       ATOM   392   CD   PRO   48   −13.681   −0.176   0.457   1.00   0.59   1SG   393       ATOM   393   CB   PRO   48   −14.517   −0.443   2.704   1.00   0.59   1SG   394       ATOM   394   CG   PRO   48   −13.412   0.266   1.899   1.00   0.59   1SG   395       ATOM   395   C   PRO   48   −16.970   −0.442   2.142   1.00   0.59   1SG   396       ATOM   396   O   PRO   48   −17.636   −1.364   2.612   1.00   0.59   1SG   397       ATOM   397   N   ASP   49   −17.442   0.825   2.045   1.00   0.72   1SG   398       ATOM   398   CA   ASP   49   −18.763   1.020   2.578   1.00   0.72   1SG   399       ATOM   399   CB   ASP   49   −18.898   0.608   4.055   1.00   0.72   1SG   400       ATOM   400   CG   ASP   49   −20.373   0.348   4.305   1.00   0.72   1SG   401       ATOM   401   OD1   ASP   49   −21.174   0.676   3.391   1.00   0.72   1SG   402       ATOM   402   OD2   ASP   49   −20.716   −0.180   5.397   1.00   0.72   1SG   403       ATOM   403   C   ASP   49   −19.158   2.465   2.484   1.00   0.72   1SG   404       ATOM   404   O   ASP   49   −18.972   3.112   1.456   1.00   0.72   1SG   405       ATOM   405   N   THR   50   −19.729   3.003   3.586   1.00   0.52   1SG   406       ATOM   406   CA   THR   50   −20.266   4.337   3.607   1.00   0.52   1SG   407       ATOM   407   CB   THR   50   −21.195   4.592   4.756   1.00   0.52   1SG   408       ATOM   408   OG1   THR   50   −22.291   3.690   4.705   1.00   0.52   1SG   409       ATOM   409   CG2   THR   50   −21.702   6.042   4.661   1.00   0.52   1SG   410       ATOM   410   C   THR   50   −19.164   5.337   3.688   1.00   0.52   1SG   411       ATOM   411   O   THR   50   −18.225   5.204   4.473   1.00   0.52   1SG   412       ATOM   412   N   ASP   51   −19.267   6.384   2.849   1.00   0.34   1SG   413       ATOM   413   CA   ASP   51   −18.245   7.381   2.831   1.00   0.34   1SG   414       ATOM   414   CB   ASP   51   −17.485   7.415   1.493   1.00   0.34   1SG   415       ATOM   415   CG   ASP   51   −16.830   6.057   1.304   1.00   0.34   1SG   416       ATOM   416   OD1   ASP   51   −16.289   5.516   2.308   1.00   0.34   1SG   417       ATOM   417   OD2   ASP   51   −16.880   5.522   0.163   1.00   0.34   1SG   418       ATOM   418   C   ASP   51   −18.917   8.703   2.988   1.00   0.34   1SG   419       ATOM   419   O   ASP   51   −19.929   8.984   2.345   1.00   0.34   1SG   420       ATOM   420   N   CYS   52   −18.360   9.556   3.867   1.00   0.46   1SG   421       ATOM   421   CA   CYS   52   −18.920   10.858   4.044   1.00   0.46   1SG   422       ATOM   422   CB   CYS   52   −18.650   11.458   5.431   1.00   0.46   1SG   423       ATOM   423   SG   CYS   52   −19.343   13.125   5.631   1.00   0.46   1SG   424       ATOM   424   C   CYS   52   −18.234   11.725   3.055   1.00   0.46   1SG   425       ATOM   425   O   CYS   52   −17.026   11.946   3.136   1.00   0.46   1SG   426       ATOM   426   N   ARG   53   −18.996   12.229   2.071   1.00   0.69   1SG   427       ATOM   427   CA   ARG   53   −18.360   13.053   1.098   1.00   0.69   1SG   428       ATOM   428   CB   ARG   53   −19.064   13.056   −0.270   1.00   0.69   1SG   429       ATOM   429   CG   ARG   53   −19.271   11.666   −0.875   1.00   0.69   1SG   430       ATOM   430   CD   ARG   53   −19.540   11.687   −2.383   1.00   0.69   1SG   431       ATOM   431   NE   ARG   53   −20.669   12.625   −2.640   1.00   0.69   1SG   432       ATOM   432   CZ   ARG   53   −20.967   12.991   −3.920   1.00   0.69   1SG   433       ATOM   433   NH1   ARG   53   −20.285   12.438   −4.966   1.00   0.69   1SG   434       ATOM   434   NH2   ARG   53   −21.940   13.919   −4.159   1.00   0.69   1SG   435       ATOM   435   C   ARG   53   −18.453   14.439   1.616   1.00   0.69   1SG   436       ATOM   436   O   ARG   53   −19.490   15.089   1.499   1.00   0.69   1SG   437       ATOM   437   N   GLN   54   −17.368   14.934   2.229   1.00   0.77   1SG   438       ATOM   438   CA   GLN   54   −17.441   16.286   2.671   1.00   0.77   1SG   439       ATOM   439   CB   GLN   54   −16.208   16.737   3.465   1.00   0.77   1SG   440       ATOM   440   CG   GLN   54   −16.224   16.275   4.915   1.00   0.77   1SG   441       ATOM   441   CD   GLN   54   −17.161   17.230   5.629   1.00   0.77   1SG   442       ATOM   442   OE1   GLN   54   −18.167   16.823   6.208   1.00   0.77   1SG   443       ATOM   443   NE2   GLN   54   −16.818   18.546   5.595   1.00   0.77   1SG   444       ATOM   444   C   GLN   54   −17.472   17.109   1.441   1.00   0.77   1SG   445       ATOM   445   O   GLN   54   −16.539   17.054   0.641   1.00   0.77   1SG   446       ATOM   446   N   THR   55   −18.560   17.876   1.240   1.00   0.77   1SG   447       ATOM   447   CA   THR   55   −18.509   18.742   0.111   1.00   0.77   1SG   448       ATOM   448   CB   THR   55   −19.755   19.557   −0.115   1.00   0.77   1SG   449       ATOM   449   OG1   THR   55   −19.626   20.305   −1.315   1.00   0.77   1SG   450       ATOM   450   CG2   THR   55   −19.995   20.497   1.082   1.00   0.77   1SG   451       ATOM   451   C   THR   55   −17.384   19.643   0.460   1.00   0.77   1SG   452       ATOM   452   O   THR   55   −17.324   20.151   1.581   1.00   0.77   1SG   453       ATOM   453   N   PRO   56   −16.464   19.758   −0.463   1.00   0.67   1SG   454       ATOM   454   CA   PRO   56   −15.255   20.506   −0.271   1.00   0.67   1SG   455       ATOM   455   CD   PRO   56   −16.748   19.521   −1.867   1.00   0.67   1SG   456       ATOM   456   CB   PRO   56   −14.629   20.676   −1.656   1.00   0.67   1SG   457       ATOM   457   CG   PRO   56   −15.378   19.666   −2.548   1.00   0.67   1SG   458       ATOM   458   C   PRO   56   −15.597   21.816   0.334   1.00   0.67   1SG   459       ATOM   459   O   PRO   56   −16.059   22.702   −0.386   1.00   0.67   1SG   460       ATOM   460   N   PRO   57   −15.403   21.902   1.628   1.00   0.40   1SG   461       ATOM   461   CA   PRO   57   −15.678   23.109   2.347   1.00   0.40   1SG   462       ATOM   462   CD   PRO   57   −14.415   21.078   2.305   1.00   0.40   1SG   463       ATOM   463   CB   PRO   57   −15.134   22.883   3.755   1.00   0.40   1SG   464       ATOM   464   CG   PRO   57   −13.965   21.909   3.520   1.00   0.40   1SG   465       ATOM   465   C   PRO   57   −14.909   24.146   1.613   1.00   0.40   1SG   466       ATOM   466   O   PRO   57   −15.417   25.243   1.393   1.00   0.40   1SG   467       ATOM   467   N   PHE   58   −13.670   23.798   1.231   1.00   0.44   1SG   468       ATOM   468   CA   PHE   58   −12.906   24.651   0.385   1.00   0.44   1SG   469       ATOM   469   CB   PHE   58   −12.332   25.909   1.060   1.00   0.44   1SG   470       ATOM   470   CG   PHE   58   −11.949   26.836   −0.047   1.00   0.44   1SG   471       ATOM   471   CD1   PHE   58   −12.895   27.653   −0.618   1.00   0.44   1SG   472       ATOM   472   CD2   PHE   58   −10.660   26.899   −0.522   1.00   0.44   1SG   473       ATOM   473   CE1   PHE   58   −12.566   28.511   −1.640   1.00   0.44   1SG   474       ATOM   474   CE2   PHE   58   −10.319   27.754   −1.545   1.00   0.44   1SG   475       ATOM   475   CZ   PHE   58   −11.275   28.563   −2.106   1.00   0.44   1SG   476       ATOM   476   C   PHE   58   −11.762   23.820   −0.080   1.00   0.44   1SG   477       ATOM   477   O   PHE   58   −11.407   22.825   0.551   1.00   0.44   1SG   478       ATOM   478   N   LEU   59   −11.177   24.197   −1.226   1.00   0.77   1SG   479       ATOM   479   CA   LEU   59   −10.062   23.479   −1.754   1.00   0.77   1SG   480       ATOM   480   CB   LEU   59   −9.588   24.073   −3.090   1.00   0.77   1SG   481       ATOM   481   CG   LEU   59   −8.387   23.347   −3.715   1.00   0.77   1SG   482       ATOM   482   CD2   LEU   59   −7.773   24.185   −4.846   1.00   0.77   1SG   483       ATOM   483   CD1   LEU   59   −8.753   21.920   −4.153   1.00   0.77   1SG   484       ATOM   484   C   LEU   59   −8.945   23.621   −0.773   1.00   0.77   1SG   485       ATOM   485   O   LEU   59   −8.269   22.651   −0.436   1.00   0.77   1SG   486       ATOM   486   N   VAL   60   −8.736   24.853   −0.274   1.00   0.78   1SG   487       ATOM   487   CA   VAL   60   −7.677   25.107   0.654   1.00   0.78   1SG   488       ATOM   488   CB   VAL   60   −6.503   25.817   0.047   1.00   0.78   1SG   489       ATOM   489   CG1   VAL   60   −5.883   24.908   −1.030   1.00   0.78   1SG   490       ATOM   490   CG2   VAL   60   −6.987   27.175   −0.483   1.00   0.78   1SG   491       ATOM   491   C   VAL   60   −8.214   25.987   1.741   1.00   0.78   1SG   492       ATOM   492   O   VAL   60   −9.418   26.215   1.831   1.00   0.78   1SG   493       ATOM   493   N   LEU   61   −7.316   26.477   2.624   1.00   0.70   1SG   494       ATOM   494   CA   LEU   61   −7.723   27.320   3.715   1.00   0.70   1SG   495       ATOM   495   CB   LEU   61   −7.455   26.690   5.097   1.00   0.70   1SG   496       ATOM   496   CG   LEU   61   −8.199   25.362   5.335   1.00   0.70   1SG   497       ATOM   497   CD2   LEU   61   −8.070   24.892   6.788   1.00   0.70   1SG   498       ATOM   498   CG1   LEU   61   −7.757   24.280   4.339   1.00   0.70   1SG   499       ATOM   499   C   LEU   61   −6.896   28.562   3.658   1.00   0.70   1SG   500       ATOM   500   O   LEU   61   −5.714   28.521   3.326   1.00   0.70   1SG   501       ATOM   501   N   LEU   62   −7.514   29.716   3.986   1.00   0.71   1SG   502       ATOM   502   CA   LEU   62   −6.768   30.938   3.976   1.00   0.71   1SG   503       ATOM   503   CB   LEU   62   −7.465   32.086   3.234   1.00   0.71   1SG   504       ATOM   504   CG   LEU   62   −6.644   33.392   3.230   1.00   0.71   1SG   505       ATOM   505   CD2   LEU   62   −7.482   34.573   2.708   1.00   0.71   1SG   506       ATOM   506   CD1   LEU   62   −5.313   33.227   2.485   1.00   0.71   1SG   507       ATOM   507   C   LEU   62   −6.607   31.369   5.399   1.00   0.71   1SG   508       ATOM   508   O   LEU   62   −7.572   31.429   6.157   1.00   0.71   1SG   509       ATOM   509   N   VAL   63   −5.358   31.676   5.795   1.00   0.63   1SG   510       ATOM   510   CA   VAL   63   −5.112   32.105   7.138   1.00   0.63   1SG   511       ATOM   511   CB   VAL   63   −4.500   31.049   8.012   1.00   0.63   1SG   512       ATOM   512   CG1   VAL   63   −5.519   29.909   8.174   1.00   0.63   1SG   513       ATOM   513   CG2   VAL   63   −3.158   30.612   7.400   1.00   0.63   1SG   514       ATOM   514   C   VAL   63   −4.148   33.237   7.080   1.00   0.63   1SG   515       ATOM   515   O   VAL   63   −3.695   33.631   6.008   1.00   0.63   1SG   516       ATOM   516   N   THR   64   −3.833   33.805   8.258   1.00   0.55   1SG   517       ATOM   517   CA   THR   64   −2.912   34.895   8.321   1.00   0.55   1SG   518       ATOM   518   CB   THR   64   −2.812   35.511   9.686   1.00   0.55   1SG   519       ATOM   519   OG1   THR   64   −1.985   36.665   9.645   1.00   0.55   1SG   520       ATOM   520   CG2   THR   64   −2.235   34.468   10.657   1.00   0.55   1SG   521       ATOM   521   C   THR   64   −1.565   34.370   7.951   1.00   0.55   1SG   522       ATOM   522   O   THR   64   −1.332   33.162   7.950   1.00   0.55   1SG   523       ATOM   523   N   SER   65   −0.642   35.286   7.610   1.00   0.43   1SG   524       ATOM   524   CA   SER   65   0.675   34.909   7.200   1.00   0.43   1SG   525       ATOM   525   CB   SER   65   1.539   36.117   6.794   1.00   0.43   1SG   526       ATOM   526   OG   SER   65   2.831   35.680   6.394   1.00   0.43   1SG   527       ATOM   527   C   SER   65   1.354   34.238   8.348   1.00   0.43   1SG   528       ATOM   528   O   SER   65   2.134   33.306   8.160   1.00   0.43   1SG   529       ATOM   529   N   SER   66   1.074   34.709   9.574   1.00   0.29   1SG   530       ATOM   530   CA   SER   66   1.726   34.209   10.748   1.00   0.29   1SG   531       ATOM   531   CB   SER   66   1.346   34.989   12.021   1.00   0.29   1SG   532       ATOM   532   OG   SER   66   −0.027   34.797   12.324   1.00   0.29   1SG   533       ATOM   533   C   SER   66   1.392   32.767   10.987   1.00   0.29   1SG   534       ATOM   534   O   SER   66   2.265   31.991   11.372   1.00   0.29   1SG   535       ATOM   535   N   HIS   67   0.130   32.350   10.763   1.00   0.36   1SG   536       ATOM   536   CA   HIS   67   −0.218   31.006   11.130   1.00   0.36   1SG   537       ATOM   537   ND1   HIS   67   −2.715   32.134   13.771   1.00   0.36   1SG   538       ATOM   538   CG   HIS   67   −1.578   31.715   13.120   1.00   0.36   1SG   539       ATOM   539   CB   HIS   67   −1.576   30.933   11.841   1.00   0.36   1SG   540       ATOM   540   NE2   HIS   67   −0.991   32.840   14.985   1.00   0.36   1SG   541       ATOM   541   CD2   HIS   67   −0.533   32.155   13.874   1.00   0.36   1SG   542       ATOM   542   CE1   HIS   67   −2.307   32.801   14.880   1.00   0.36   1SG   543       ATOM   543   C   HIS   67   −0.295   30.124   9.924   1.00   0.36   1SG   544       ATOM   544   O   HIS   67   −1.352   29.578   9.616   1.00   0.36   1SG   545       ATOM   545   N   LYS   68   0.835   29.932   9.224   1.00   0.45   1SG   546       ATOM   546   CA   LYS   68   0.824   29.091   8.063   1.00   0.45   1SG   547       ATOM   547   CB   LYS   68   2.174   29.070   7.330   1.00   0.45   1SG   548       ATOM   548   CG   LYS   68   2.550   30.411   6.699   1.00   0.45   1SG   549       ATOM   549   CD   LYS   68   4.020   30.492   6.284   1.00   0.45   1SG   550       ATOM   550   CE   LYS   68   4.409   31.828   5.646   1.00   0.45   1SG   551       ATOM   551   NZ   LYS   68   3.819   31.939   4.292   1.00   0.45   1SG   552       ATOM   552   C   LYS   68   0.532   27.682   8.484   1.00   0.45   1SG   553       ATOM   553   O   LYS   68   −0.273   26.993   7.860   1.00   0.45   1SG   554       ATOM   554   N   GLN   69   1.183   27.228   9.569   1.00   0.39   1SG   555       ATOM   555   CA   GLN   69   1.062   25.873   10.026   1.00   0.39   1SG   556       ATOM   556   CB   GLN   69   2.057   25.530   11.147   1.00   0.39   1SG   557       ATOM   557   CG   GLN   69   3.517   25.565   10.688   1.00   0.39   1SG   558       ATOM   558   CD   GLN   69   4.400   25.212   11.878   1.00   0.39   1SG   559       ATOM   559   OE1   GLN   69   5.623   25.154   11.765   1.00   0.39   1SG   560       ATOM   560   NE2   GLN   69   3.762   24.961   13.053   1.00   0.39   1SG   561       ATOM   561   C   GLN   69   −0.318   25.587   10.543   1.00   0.39   1SG   562       ATOM   562   O   GLN   69   −0.856   24.504   10.317   1.00   0.39   1SG   563       ATOM   563   N   LEU   70   −0.929   26.561   11.240   1.00   0.36   1SG   564       ATOM   564   CA   LEU   70   −2.190   26.373   11.905   1.00   0.36   1SG   565       ATOM   565   CB   LEU   70   −2.615   27.606   12.720   1.00   0.36   1SG   566       ATOM   566   CG   LEU   70   −1.656   27.930   13.881   1.00   0.36   1SG   567       ATOM   567   CD2   LEU   70   −2.248   28.996   14.816   1.00   0.36   1SG   568       ATOM   568   CD1   LEU   70   −0.257   28.304   13.364   1.00   0.36   1SG   569       ATOM   569   C   LEU   70   −3.292   26.078   10.931   1.00   0.36   1SG   570       ATOM   570   O   LEU   70   −4.192   25.294   11.223   1.00   0.36   1SG   571       ATOM   571   N   ALA   71   −3.234   26.688   9.739   1.00   0.43   1SG   572       ATOM   572   CA   ALA   71   −4.249   26.641   8.721   1.00   0.43   1SG   573       ATOM   573   CB   ALA   71   −3.911   27.530   7.513   1.00   0.43   1SG   574       ATOM   574   C   ALA   71   −4.433   25.255   8.194   1.00   0.43   1SG   575       ATOM   575   O   ALA   71   −5.455   24.950   7.585   1.00   0.43   1SG   576       ATOM   576   N   GLU   72   −3.464   24.368   8.444   1.00   0.55   1SG   577       ATOM   577   CA   GLU   72   −3.360   23.124   7.748   1.00   0.55   1SG   578       ATOM   578   CB   GLU   72   −2.279   22.213   8.354   1.00   0.55   1SG   579       ATOM   579   CG   GLU   72   −1.881   21.052   7.443   1.00   0.55   1SG   580       ATOM   580   CD   GLU   72   −0.574   20.478   7.968   1.00   0.55   1SG   581       ATOM   581   OE1   GLU   72   −0.231   20.759   9.147   1.00   0.55   1SG   582       ATOM   582   OE2   GLU   72   0.102   19.751   7.193   1.00   0.55   1SG   583       ATOM   583   C   GLU   72   −4.637   22.335   7.643   1.00   0.55   1SG   584       ATOM   584   O   GLU   72   −4.963   21.924   6.532   1.00   0.55   1SG   585       ATOM   585   N   ARG   73   −5.445   22.094   8.698   1.00   0.75   1SG   586       ATOM   586   CA   ARG   73   −6.461   21.157   8.294   1.00   0.75   1SG   587       ATOM   587   CB   ARG   73   −5.970   19.704   8.430   1.00   0.75   1SG   588       ATOM   588   CG   ARG   73   −4.755   19.390   7.554   1.00   0.75   1SG   589       ATOM   589   CD   ARG   73   −4.076   18.062   7.886   1.00   0.75   1SG   590       ATOM   590   NE   ARG   73   −2.922   17.905   6.957   1.00   0.75   1SG   591       ATOM   591   CZ   ARG   73   −3.064   17.184   5.804   1.00   0.75   1SG   592       ATOM   592   NH1   ARG   73   −4.254   16.580   5.524   1.00   0.75   1SG   593       ATOM   593   NH2   ARG   73   −2.018   17.072   4.936   1.00   0.75   1SG   594       ATOM   594   C   ARG   73   −7.741   21.229   9.072   1.00   0.75   1SG   595       ATOM   595   O   ARG   73   −8.642   22.015   8.783   1.00   0.75   1SG   596       ATOM   596   N   MET   74   −7.809   20.357   10.094   1.00   0.85   1SG   597       ATOM   597   CA   MET   74   −8.954   19.983   10.879   1.00   0.85   1SG   598       ATOM   598   CB   MET   74   −8.564   19.026   12.012   1.00   0.85   1SG   599       ATOM   599   CG   MET   74   −9.542   19.015   13.191   1.00   0.85   1SG   600       ATOM   600   SD   MET   74   −11.142   18.203   12.918   1.00   0.85   1SG   601       ATOM   601   CE   MET   74   −11.905   18.978   14.369   1.00   0.85   1SG   602       ATOM   602   C   MET   74   −9.671   21.097   11.554   1.00   0.85   1SG   603       ATOM   603   O   MET   74   −10.901   21.117   11.532   1.00   0.85   1SG   604       ATOM   604   N   ALA   75   −8.947   22.051   12.158   1.00   0.71   1SG   605       ATOM   605   CA   ALA   75   −9.616   22.982   13.017   1.00   0.71   1SG   606       ATOM   606   CB   ALA   75   −8.660   24.035   13.601   1.00   0.71   1SG   607       ATOM   607   C   ALA   75   −10.706   23.724   12.313   1.00   0.71   1SG   608       ATOM   608   O   ALA   75   −11.857   23.680   12.745   1.00   0.71   1SG   609       ATOM   609   N   ILE   76   −10.410   24.390   11.186   1.00   0.82   1SG   610       ATOM   610   CA   ILE   76   −11.470   25.194   10.663   1.00   0.82   1SG   611       ATOM   611   CB   ILE   76   −10.958   26.329   9.795   1.00   0.82   1SG   612       ATOM   612   CG2   ILE   76   −10.053   27.175   10.704   1.00   0.82   1SG   613       ATOM   613   CG1   ILE   76   −10.238   25.896   8.505   1.00   0.82   1SG   614       ATOM   614   CD1   ILE   76   −11.131   25.728   7.275   1.00   0.82   1SG   615       ATOM   615   C   ILE   76   −12.525   24.364   9.989   1.00   0.82   1SG   616       ATOM   616   O   ILE   76   −13.663   24.305   10.451   1.00   0.82   1SG   617       ATOM   617   N   ARG   77   −12.169   23.681   8.889   1.00   0.87   1SG   618       ATOM   618   CA   ARG   77   −13.129   22.965   8.094   1.00   0.87   1SG   619       ATOM   619   CB   ARG   77   −12.604   22.607   6.695   1.00   0.87   1SG   620       ATOM   620   CG   ARG   77   −11.406   21.656   6.729   1.00   0.87   1SG   621       ATOM   621   CD   ARG   77   −11.172   20.920   5.410   1.00   0.87   1SG   622       ATOM   622   NE   ARG   77   −10.385   21.801   4.509   1.00   0.87   1SG   623       ATOM   623   CZ   ARG   77   −9.386   21.246   3.769   1.00   0.87   1SG   624       ATOM   624   NH1   ARG   77   −9.079   19.928   3.950   1.00   0.87   1SG   625       ATOM   625   NH2   ARG   77   −8.705   22.009   2.866   1.00   0.87   1SG   626       ATOM   626   C   ARG   77   −13.568   21.662   8.685   1.00   0.87   1SG   627       ATOM   627   O   ARG   77   −14.759   21.353   8.720   1.00   0.87   1SG   628       ATOM   628   N   GLN   78   −12.609   20.871   9.194   1.00   0.44   1SG   629       ATOM   629   CA   GLN   78   −12.886   19.506   9.533   1.00   0.44   1SG   630       ATOM   630   CB   GLN   78   −11.636   18.704   9.933   1.00   0.44   1SG   631       ATOM   631   CG   GLN   78   −11.930   17.212   10.116   1.00   0.44   1SG   632       ATOM   632   CD   GLN   78   −10.613   16.446   10.150   1.00   0.44   1SG   633       ATOM   633   OE1   GLN   78   −9.690   16.791   10.885   1.00   0.44   1SG   634       ATOM   634   NE2   GLN   78   −10.522   15.371   9.320   1.00   0.44   1SG   635       ATOM   635   C   GLN   78   −13.923   19.399   10.601   1.00   0.44   1SG   636       ATOM   636   O   GLN   78   −14.679   18.428   10.618   1.00   0.44   1SG   637       ATOM   637   N   THR   79   −13.998   20.386   11.511   1.00   0.16   1SG   638       ATOM   638   CA   THR   79   −14.960   20.320   12.572   1.00   0.16   1SG   639       ATOM   639   CB   THR   79   −14.977   21.565   13.406   1.00   0.16   1SG   640       ATOM   640   OG1   THR   79   −13.701   21.777   13.991   1.00   0.16   1SG   641       ATOM   641   CG2   THR   79   −16.041   21.410   14.503   1.00   0.16   1SG   642       ATOM   642   C   THR   79   −16.305   20.185   11.941   1.00   0.16   1SG   643       ATOM   643   O   THR   79   −17.139   19.410   12.408   1.00   0.16   1SG   644       ATOM   644   N   TRP   80   −16.540   20.918   10.843   1.00   0.24   1SG   645       ATOM   645   CA   TRP   80   −17.793   20.878   10.150   1.00   0.24   1SG   646       ATOM   646   CB   TRP   80   −17.852   21.854   8.961   1.00   0.24   1SG   647       ATOM   647   CG   TRP   80   −19.193   21.910   8.264   1.00   0.24   1SG   648       ATOM   648   CD2   TRP   80   −19.673   20.922   7.336   1.00   0.24   1SG   649       ATOM   649   CD1   TRP   80   −20.177   22.848   8.371   1.00   0.24   1SG   650       ATOM   650   NE1   TRP   80   −21.239   22.512   7.564   1.00   0.24   1SG   651       ATOM   651   CE2   TRP   80   −20.942   21.328   6.924   1.00   0.24   1SG   652       ATOM   652   CE3   TRP   80   −19.104   19.774   6.868   1.00   0.24   1SG   653       ATOM   653   CZ2   TRP   80   −21.665   20.585   6.031   1.00   0.24   1SG   654       ATOM   654   CZ3   TRP   80   −19.834   19.028   5.970   1.00   0.24   1SG   655       ATOM   655   CH2   TRP   80   −21.090   19.425   5.560   1.00   0.24   1SG   656       ATOM   656   C   TRP   80   −17.976   19.510   9.587   1.00   0.24   1SG   657       ATOM   657   O   TRP   80   −19.104   19.020   9.510   1.00   0.24   1SG   658       ATOM   658   N   GLY   81   −16.853   18.859   9.208   1.00   0.56   1SG   659       ATOM   659   CA   GLY   81   −16.891   17.595   8.531   1.00   0.56   1SG   660       ATOM   660   C   GLY   81   −17.727   16.678   9.327   1.00   0.56   1SG   661       ATOM   661   O   GLY   81   −18.666   16.085   8.797   1.00   0.56   1SG   662       ATOM   662   N   LYS   82   −17.413   16.597   10.629   1.00   1.02   1SG   663       ATOM   663   CA   LYS   82   −18.190   15.850   11.561   1.00   1.02   1SG   664       ATOM   664   CB   LYS   82   −19.540   16.524   11.839   1.00   1.02   1SG   665       ATOM   665   CG   LYS   82   −19.442   17.932   12.416   1.00   1.02   1SG   666       ATOM   666   CD   LYS   82   −18.963   17.979   13.862   1.00   1.02   1SG   667       ATOM   667   CE   LYS   82   −18.993   19.394   14.434   1.00   1.02   1SG   668       ATOM   668   NZ   LYS   82   −18.828   19.339   15.894   1.00   1.02   1SG   669       ATOM   669   C   LYS   82   −18.543   14.522   10.995   1.00   1.02   1SG   670       ATOM   670   O   LYS   82   −19.633   14.400   10.432   1.00   1.02   1SG   671       ATOM   671   N   GLU   83   −17.624   13.532   11.036   1.00   1.19   1SG   672       ATOM   672   CA   GLU   83   −18.159   12.240   10.749   1.00   1.19   1SG   673       ATOM   673   CB   GLU   83   −17.233   11.048   10.980   1.00   1.19   1SG   674       ATOM   674   CG   GLU   83   −18.055   9.775   11.240   1.00   1.19   1SG   675       ATOM   675   CD   GLU   83   −18.930   9.437   10.034   1.00   1.19   1SG   676       ATOM   676   OE1   GLU   83   −18.987   10.247   9.071   1.00   1.19   1SG   677       ATOM   677   OE2   GLU   83   −19.549   8.339   10.060   1.00   1.19   1SG   678       ATOM   678   C   GLU   83   −19.113   12.158   11.852   1.00   1.19   1SG   679       ATOM   679   O   GLU   83   −20.273   11.801   11.684   1.00   1.19   1SG   680       ATOM   680   N   ARG   84   −18.581   12.538   13.017   1.00   0.97   1SG   681       ATOM   681   CA   ARG   84   −19.338   12.800   14.182   1.00   0.97   1SG   682       ATOM   682   CB   ARG   84   −19.949   11.577   14.881   1.00   0.97   1SG   683       ATOM   683   CG   ARG   84   −19.129   10.354   15.283   1.00   0.97   1SG   684       ATOM   684   CD   ARG   84   −20.103   9.326   15.875   1.00   0.97   1SG   685       ATOM   685   NE   ARG   84   −19.480   7.978   15.939   1.00   0.97   1SG   686       ATOM   686   CZ   ARG   84   −19.478   7.172   14.837   1.00   0.97   1SG   687       ATOM   687   NH1   ARG   84   −19.700   7.685   13.594   1.00   0.97   1SG   688       ATOM   688   NH2   ARG   84   −19.190   5.849   14.985   1.00   0.97   1SG   689       ATOM   689   C   ARG   84   −18.446   13.546   15.089   1.00   0.97   1SG   690       ATOM   690   O   ARG   84   −18.148   13.082   16.189   1.00   0.97   1SG   691       ATOM   691   N   MET   85   −17.965   14.724   14.628   1.00   0.74   1SG   692       ATOM   692   CA   MET   85   −17.152   15.430   15.557   1.00   0.74   1SG   693       ATOM   693   CB   MET   85   −16.546   16.745   15.045   1.00   0.74   1SG   694       ATOM   694   CG   MET   85   −15.534   17.309   16.045   1.00   0.74   1SG   695       ATOM   695   SD   MET   85   −14.732   18.858   15.559   1.00   0.74   1SG   696       ATOM   696   CE   MET   85   −13.467   18.759   16.857   1.00   0.74   1SG   697       ATOM   697   C   MET   85   −18.061   15.765   16.679   1.00   0.74   1SG   698       ATOM   698   O   MET   85   −17.875   15.279   17.787   1.00   0.74   1SG   699       ATOM   699   N   VAL   86   −19.135   16.530   16.389   1.00   0.61   1SG   700       ATOM   700   CA   VAL   86   −20.071   16.830   17.429   1.00   0.61   1SG   701       ATOM   701   CB   VAL   86   −19.690   17.976   18.300   1.00   0.61   1SG   702       ATOM   702   CG1   VAL   86   −20.824   18.138   19.322   1.00   0.61   1SG   703       ATOM   703   CG2   VAL   86   −18.279   17.752   18.867   1.00   0.61   1SG   704       ATOM   704   C   VAL   86   −21.335   17.279   16.792   1.00   0.61   1SG   705       ATOM   705   O   VAL   86   −21.405   18.392   16.276   1.00   0.61   1SG   706       ATOM   706   N   LYS   87   −22.376   16.425   16.812   1.00   0.60   1SG   707       ATOM   707   CA   LYS   87   −23.661   16.775   16.267   1.00   0.60   1SG   708       ATOM   708   CB   LYS   87   −24.250   18.062   16.871   1.00   0.60   1SG   709       ATOM   709   CG   LYS   87   −24.677   17.936   18.335   1.00   0.60   1SG   710       ATOM   710   CD   LYS   87   −24.999   19.281   18.994   1.00   0.60   1SG   711       ATOM   711   CE   LYS   87   −26.162   20.030   18.336   1.00   0.60   1SG   712       ATOM   712   NZ   LYS   87   −25.754   20.547   17.009   1.00   0.60   1SG   713       ATOM   713   C   LYS   87   −23.588   16.988   14.785   1.00   0.60   1SG   714       ATOM   714   O   LYS   87   −24.621   17.036   14.119   1.00   0.60   1SG   715       ATOM   715   N   GLY   88   −22.377   17.109   14.212   1.00   0.66   1SG   716       ATOM   716   CA   GLY   88   −22.298   17.385   12.820   1.00   0.66   1SG   717       ATOM   717   C   GLY   88   −22.937   16.263   12.093   1.00   0.66   1SG   718       ATOM   718   O   GLY   88   −23.810   16.470   11.253   1.00   0.66   1SG   719       ATOM   719   N   LYS   89   −22.543   15.020   12.409   1.00   0.73   1SG   720       ATOM   720   CA   LYS   89   −23.155   13.977   11.655   1.00   0.73   1SG   721       ATOM   721   CB   LYS   89   −22.243   13.372   10.571   1.00   0.73   1SG   722       ATOM   722   CG   LYS   89   −22.930   12.258   9.774   1.00   0.73   1SG   723       ATOM   723   CD   LYS   89   −22.220   11.887   8.471   1.00   0.73   1SG   724       ATOM   724   CE   LYS   89   −22.925   10.778   7.685   1.00   0.73   1SG   725       ATOM   725   NZ   LYS   89   −24.227   11.265   7.171   1.00   0.73   1SG   726       ATOM   726   C   LYS   89   −23.549   12.871   12.571   1.00   0.73   1SG   727       ATOM   727   O   LYS   89   −24.668   12.824   13.072   1.00   0.73   1SG   728       ATOM   728   N   GLN   90   −22.602   11.954   12.809   1.00   0.62   1SG   729       ATOM   729   CA   GLN   90   −22.833   10.747   13.537   1.00   0.62   1SG   730       ATOM   730   CB   GLN   90   −21.688   9.733   13.405   1.00   0.62   1SG   731       ATOM   731   CG   GLN   90   −21.394   9.317   11.955   1.00   0.62   1SG   732       ATOM   732   CD   GLN   90   −22.647   8.741   11.314   1.00   0.62   1SG   733       ATOM   733   OE1   GLN   90   −23.719   9.345   11.347   1.00   0.62   1SG   734       ATOM   734   NE2   GLN   90   −22.500   7.540   10.693   1.00   0.62   1SG   735       ATOM   735   C   GLN   90   −23.146   11.031   14.973   1.00   0.62   1SG   736       ATOM   736   O   GLN   90   −23.858   10.259   15.612   1.00   0.62   1SG   737       ATOM   737   N   LEU   91   −22.608   12.115   15.559   1.00   0.42   1SG   738       ATOM   738   CA   LEU   91   −23.000   12.330   16.915   1.00   0.42   1SG   739       ATOM   739   CB   LEU   91   −22.292   13.498   17.612   1.00   0.42   1SG   740       ATOM   740   CG   LEU   91   −20.811   13.187   17.878   1.00   0.42   1SG   741       ATOM   741   CD2   LEU   91   −20.634   11.748   18.390   1.00   0.42   1SG   742       ATOM   742   CD1   LEU   91   −20.187   14.229   18.814   1.00   0.42   1SG   743       ATOM   743   C   LEU   91   −24.460   12.604   16.885   1.00   0.42   1SG   744       ATOM   744   O   LEU   91   −25.214   12.123   17.729   1.00   0.42   1SG   745       ATOM   745   N   LYS   92   −24.896   13.383   15.883   1.00   0.60   1SG   746       ATOM   746   CA   LYS   92   −26.292   13.651   15.774   1.00   0.60   1SG   747       ATOM   747   CB   LYS   92   −26.644   14.672   14.680   1.00   0.60   1SG   748       ATOM   748   CG   LYS   92   −28.136   15.011   14.655   1.00   0.60   1SG   749       ATOM   749   CD   LYS   92   −28.483   16.250   13.826   1.00   0.60   1SG   750       ATOM   750   CE   LYS   92   −28.715   15.952   12.343   1.00   0.60   1SG   751       ATOM   751   NZ   LYS   92   −29.065   17.199   11.627   1.00   0.60   1SG   752       ATOM   752   C   LYS   92   −26.989   12.370   15.436   1.00   0.60   1SG   753       ATOM   753   O   LYS   92   −28.072   12.097   15.950   1.00   0.60   1SG   754       ATOM   754   N   THR   93   −26.378   11.534   14.568   1.00   1.03   1SG   755       ATOM   755   CA   THR   93   −27.078   10.356   14.150   1.00   1.03   1SG   756       ATOM   756   CB   THR   93   −26.371   9.541   13.089   1.00   1.03   1SG   757       ATOM   757   OG1   THR   93   −27.265   8.573   12.562   1.00   1.03   1SG   758       ATOM   758   CG2   THR   93   −25.124   8.842   13.650   1.00   1.03   1SG   759       ATOM   759   C   THR   93   −27.387   9.505   15.344   1.00   1.03   1SG   760       ATOM   760   O   THR   93   −28.561   9.222   15.575   1.00   1.03   1SG   761       ATOM   761   N   PHE   94   −26.374   9.115   16.158   1.00   1.22   1SG   762       ATOM   762   CA   PHE   94   −26.669   8.347   17.340   1.00   1.22   1SG   763       ATOM   763   CB   PHE   94   −27.677   7.186   17.153   1.00   1.22   1SG   764       ATOM   764   CG   PHE   94   −27.208   6.171   16.174   1.00   1.22   1SG   765       ATOM   765   CD1   PHE   94   −27.377   6.372   14.822   1.00   1.22   1SG   766       ATOM   766   CD2   PHE   94   −26.611   5.014   16.611   1.00   1.22   1SG   767       ATOM   767   CE1   PHE   94   −26.951   5.431   13.916   1.00   1.22   1SG   768       ATOM   768   CE2   PHE   94   −26.186   4.069   15.710   1.00   1.22   1SG   769       ATOM   769   CZ   PHE   94   −26.353   4.276   14.360   1.00   1.22   1SG   770       ATOM   770   C   PHE   94   −25.428   7.828   18.012   1.00   1.22   1SG   771       ATOM   771   O   PHE   94   −25.135   8.238   19.134   1.00   1.22   1SG   772       ATOM   772   N   PHE   95   −24.659   6.921   17.364   1.00   0.99   1SG   773       ATOM   773   CA   PHE   95   −23.518   6.345   18.032   1.00   0.99   1SG   774       ATOM   774   CB   PHE   95   −22.774   5.238   17.264   1.00   0.99   1SG   775       ATOM   775   CG   PHE   95   −22.844   5.543   15.815   1.00   0.99   1SG   776       ATOM   776   CD1   PHE   95   −22.348   6.704   15.293   1.00   0.99   1SG   777       ATOM   777   CD2   PHE   95   −23.401   4.623   14.962   1.00   0.99   1SG   778       ATOM   778   CE1   PHE   95   −22.432   6.938   13.943   1.00   0.99   1SG   779       ATOM   779   CE2   PHE   95   −23.485   4.856   13.612   1.00   0.99   1SG   780       ATOM   780   CZ   PHE   95   −22.998   6.026   13.092   1.00   0.99   1SG   781       ATOM   781   C   PHE   95   −22.590   7.366   18.610   1.00   0.99   1SG   782       ATOM   782   O   PHE   95   −22.113   8.293   17.956   1.00   0.99   1SG   783       ATOM   783   N   LEU   96   −22.365   7.170   19.924   1.00   0.70   1SG   784       ATOM   784   CA   LEU   96   −21.681   7.996   20.880   1.00   0.70   1SG   785       ATOM   785   CB   LEU   96   −21.886   7.488   22.321   1.00   0.70   1SG   786       ATOM   786   CG   LEU   96   −23.357   7.424   22.789   1.00   0.70   1SG   787       ATOM   787   CD2   LEU   96   −24.173   6.419   21.960   1.00   0.70   1SG   788       ATOM   788   CD1   LEU   96   −24.009   8.814   22.827   1.00   0.70   1SG   789       ATOM   789   C   LEU   96   −20.191   8.107   20.714   1.00   0.70   1SG   790       ATOM   790   O   LEU   96   −19.636   9.188   20.907   1.00   0.70   1SG   791       ATOM   791   N   LEU   97   −19.488   7.013   20.363   1.00   0.51   1SG   792       ATOM   792   CA   LEU   97   −18.051   7.043   20.497   1.00   0.51   1SG   793       ATOM   793   CB   LEU   97   −17.510   5.819   21.260   1.00   0.51   1SG   794       ATOM   794   CG   LEU   97   −17.825   5.746   22.769   1.00   0.51   1SG   795       ATOM   795   CD2   LEU   97   −19.263   6.197   23.060   1.00   0.51   1SG   796       ATOM   796   CD1   LEU   97   −16.806   6.521   23.612   1.00   0.51   1SG   797       ATOM   797   C   LEU   97   −17.354   6.998   19.182   1.00   0.51   1SG   798       ATOM   798   O   LEU   97   −17.968   6.811   18.133   1.00   0.51   1SG   799       ATOM   799   N   GLY   98   −16.020   7.220   19.233   1.00   0.45   1SG   800       ATOM   800   CA   GLY   98   −15.195   7.089   18.069   1.00   0.45   1SG   801       ATOM   801   C   GLY   98   −13.871   7.748   18.297   1.00   0.45   1SG   802       ATOM   802   O   GLY   98   −13.651   8.412   19.308   1.00   0.45   1SG   803       ATOM   803   N   THR   99   −12.948   7.561   17.328   1.00   0.65   1SG   804       ATOM   804   CA   THR   99   −11.651   8.169   17.372   1.00   0.65   1SG   805       ATOM   805   CB   THR   99   −10.541   7.278   16.888   1.00   0.65   1SG   806       ATOM   806   OG1   THR   99   −10.732   6.935   15.523   1.00   0.65   1SG   807       ATOM   807   CG2   THR   99   −10.515   6.008   17.755   1.00   0.65   1SG   808       ATOM   808   C   THR   99   −11.729   9.345   16.451   1.00   0.65   1SG   809       ATOM   809   O   THR   99   −12.365   9.276   15.401   1.00   0.65   1SG   810       ATOM   810   N   THR   100   −11.068   10.461   16.814   1.00   0.80   1SG   811       ATOM   811   CA   THR   100   −11.244   11.653   16.034   1.00   0.80   1SG   812       ATOM   812   CB   THR   100   −11.839   12.783   16.829   1.00   0.80   1SG   813       ATOM   813   OG1   THR   100   −12.002   13.941   16.022   1.00   0.80   1SG   814       ATOM   814   CG2   THR   100   −10.929   13.092   18.026   1.00   0.80   1SG   815       ATOM   815   C   THR   100   −9.954   12.139   15.473   1.00   0.80   1SG   816       ATOM   816   O   THR   100   −8.866   11.744   15.880   1.00   0.80   1SG   817       ATOM   817   N   SER   101   −10.077   12.999   14.443   1.00   0.78   1SG   818       ATOM   818   CA   SER   101   −8.941   13.635   13.861   1.00   0.78   1SG   819       ATOM   819   CB   SER   101   −8.940   13.635   12.320   1.00   0.78   1SG   820       ATOM   820   OG   SER   101   −8.859   12.302   11.833   1.00   0.78   1SG   821       ATOM   821   C   SER   101   −9.038   15.064   14.269   1.00   0.78   1SG   822       ATOM   822   O   SER   101   −9.008   15.957   13.423   1.00   0.78   1SG   823       ATOM   823   N   SER   102   −9.163   15.315   15.586   1.00   0.70   1SG   824       ATOM   824   CA   SER   102   −9.205   16.663   16.067   1.00   0.70   1SG   825       ATOM   825   CB   SER   102   −10.628   17.185   16.334   1.00   0.70   1SG   826       ATOM   826   OG   SER   102   −11.245   16.412   17.352   1.00   0.70   1SG   827       ATOM   827   C   SER   102   −8.472   16.669   17.368   1.00   0.70   1SG   828       ATOM   828   O   SER   102   −8.875   16.002   18.318   1.00   0.70   1SG   829       ATOM   829   N   ALA   103   −7.359   17.423   17.436   1.00   0.61   1SG   830       ATOM   830   CA   ALA   103   −6.562   17.506   18.620   1.00   0.61   1SG   831       ATOM   831   CB   ALA   103   −5.673   16.274   18.850   1.00   0.61   1SG   832       ATOM   832   C   ALA   103   −5.647   18.668   18.428   1.00   0.61   1SG   833       ATOM   833   O   ALA   103   −5.867   19.512   17.562   1.00   0.61   1SG   834       ATOM   834   N   ALA   104   −4.580   18.736   19.242   1.00   0.57   1SG   835       ATOM   835   CA   ALA   104   −3.670   19.836   19.137   1.00   0.57   1SG   836       ATOM   836   CB   ALA   104   −2.497   19.743   20.127   1.00   0.57   1SG   837       ATOM   837   C   ALA   104   −3.096   19.817   17.760   1.00   0.57   1SG   838       ATOM   838   O   ALA   104   −3.027   20.847   17.091   1.00   0.57   1SG   839       ATOM   839   N   GLU   105   −2.683   18.627   17.288   1.00   0.66   1SG   840       ATOM   840   CA   GLU   105   −2.110   18.557   15.981   1.00   0.66   1SG   841       ATOM   841   CB   GLU   105   −1.634   17.145   15.598   1.00   0.66   1SG   842       ATOM   842   CG   GLU   105   −0.449   16.656   16.434   1.00   0.66   1SG   843       ATOM   843   CD   GLU   105   −0.081   15.255   15.967   1.00   0.66   1SG   844       ATOM   844   OE1   GLU   105   −0.787   14.728   15.066   1.00   0.66   1SG   845       ATOM   845   OE2   GLU   105   0.908   14.692   16.508   1.00   0.66   1SG   846       ATOM   846   C   GLU   105   −3.171   18.969   15.018   1.00   0.66   1SG   847       ATOM   847   O   GLU   105   −4.332   18.583   15.150   1.00   0.66   1SG   848       ATOM   848   N   THR   106   −2.795   19.795   14.027   1.00   0.75   1SG   849       ATOM   849   CA   THR   106   −3.750   20.248   13.063   1.00   0.75   1SG   850       ATOM   850   CB   THR   106   −3.195   21.276   12.120   1.00   0.75   1SG   851       ATOM   851   OG1   THR   106   −4.228   21.799   11.299   1.00   0.75   1SG   852       ATOM   852   CG2   THR   106   −2.096   20.633   11.258   1.00   0.75   1SG   853       ATOM   853   C   THR   106   −4.181   19.060   12.272   1.00   0.75   1SG   854       ATOM   854   O   THR   106   −5.343   18.944   11.884   1.00   0.75   1SG   855       ATOM   855   N   LYS   107   −3.228   18.155   11.991   1.00   0.72   1SG   856       ATOM   856   CA   LYS   107   −3.535   16.980   11.238   1.00   0.72   1SG   857       ATOM   857   CB   LYS   107   −2.280   16.319   10.655   1.00   0.72   1SG   858       ATOM   858   CG   LYS   107   −1.738   17.024   9.413   1.00   0.72   1SG   859       ATOM   859   CD   LYS   107   −0.478   16.368   8.840   1.00   0.72   1SG   860       ATOM   860   CE   LYS   107   0.038   17.027   7.560   1.00   0.72   1SG   861       ATOM   861   NZ   LYS   107   1.201   16.280   7.029   1.00   0.72   1SG   862       ATOM   862   C   LYS   107   −4.294   15.989   12.077   1.00   0.72   1SG   863       ATOM   863   O   LYS   107   −5.215   15.340   11.585   1.00   0.72   1SG   864       ATOM   864   N   GLU   108   −3.906   15.825   13.357   1.00   0.70   1SG   865       ATOM   865   CA   GLU   108   −4.599   14.958   14.274   1.00   0.70   1SG   866       ATOM   866   CB   GLU   108   −6.105   15.179   14.341   1.00   0.70   1SG   867       ATOM   867   CG   GLU   108   −6.496   16.528   14.920   1.00   0.70   1SG   868       ATOM   868   CD   GLU   108   −6.685   17.492   13.772   1.00   0.70   1SG   869       ATOM   869   OE1   GLU   108   −6.813   17.011   12.614   1.00   0.70   1SG   870       ATOM   870   OE2   GLU   108   −6.717   18.724   14.035   1.00   0.70   1SG   871       ATOM   871   C   GLU   108   −4.402   13.528   13.901   1.00   0.70   1SG   872       ATOM   872   O   GLU   108   −3.323   13.142   13.459   1.00   0.70   1SG   873       ATOM   873   N   VAL   109   −5.451   12.685   14.081   1.00   0.59   1SG   874       ATOM   874   CA   VAL   109   −5.237   11.317   13.720   1.00   0.59   1SG   875       ATOM   875   CB   VAL   109   −6.245   10.321   14.257   1.00   0.59   1SG   876       ATOM   876   CG1   VAL   109   −7.653   10.609   13.714   1.00   0.59   1SG   877       ATOM   877   CG2   VAL   109   −5.741   8.902   13.927   1.00   0.59   1SG   878       ATOM   878   C   VAL   109   −5.205   11.313   12.231   1.00   0.59   1SG   879       ATOM   879   O   VAL   109   −6.219   11.355   11.534   1.00   0.59   1SG   880       ATOM   880   N   ASP   110   −3.978   11.318   11.696   1.00   0.49   1SG   881       ATOM   881   CA   ASP   110   −3.826   11.358   10.284   1.00   0.49   1SG   882       ATOM   882   CB   ASP   110   −2.453   11.841   9.810   1.00   0.49   1SG   883       ATOM   883   CG   ASP   110   −2.369   13.303   10.145   1.00   0.49   1SG   884       ATOM   884   OD1   ASP   110   −3.403   13.837   10.628   1.00   0.49   1SG   885       ATOM   885   OD2   ASP   110   −1.277   13.891   9.926   1.00   0.49   1SG   886       ATOM   886   C   ASP   110   −3.904   9.973   9.801   1.00   0.49   1SG   887       ATOM   887   O   ASP   110   −3.821   9.018   10.571   1.00   0.49   1SG   888       ATOM   888   N   GLN   111   −4.108   9.851   8.486   1.00   0.63   1SG   889       ATOM   889   CA   GLN   111   −4.052   8.558   7.907   1.00   0.63   1SG   890       ATOM   890   CB   GLN   111   −4.457   8.499   6.443   1.00   0.63   1SG   891       ATOM   891   CG   GLN   111   −4.339   7.064   5.970   1.00   0.63   1SG   892       ATOM   892   CD   GLN   111   −5.152   6.203   6.921   1.00   0.63   1SG   893       ATOM   893   OE1   GLN   111   −4.614   5.611   7.855   1.00   0.63   1SG   894       ATOM   894   NE2   GLN   111   −6.485   6.123   6.672   1.00   0.63   1SG   895       ATOM   895   C   GLN   111   −2.622   8.140   7.976   1.00   0.63   1SG   896       ATOM   896   O   GLN   111   −2.316   6.951   8.028   1.00   0.63   1SG   897       ATOM   897   N   GLU   112   −1.712   9.135   7.964   1.00   0.55   1SG   898       ATOM   898   CA   GLU   112   −0.300   8.892   7.966   1.00   0.55   1SG   899       ATOM   899   CB   GLU   112   0.576   10.157   7.850   1.00   0.55   1SG   900       ATOM   900   CG   GLU   112   0.480   11.127   9.029   1.00   0.55   1SG   901       ATOM   901   CD   GLU   112   1.554   12.188   8.827   1.00   0.55   1SG   902       ATOM   902   OE1   GLU   112   2.703   11.804   8.479   1.00   0.55   1SG   903       ATOM   903   OE2   GLU   112   1.241   13.395   9.010   1.00   0.55   1SG   904       ATOM   904   C   GLU   112   0.098   8.178   9.220   1.00   0.55   1SG   905       ATOM   905   O   GLU   112   1.031   7.377   9.198   1.00   0.55   1SG   906       ATOM   906   N   SER   113   −0.569   8.454   10.356   1.00   0.37   1SG   907       ATOM   907   CA   SER   113   −0.174   7.784   11.565   1.00   0.37   1SG   908       ATOM   908   CB   SER   113   −0.814   8.370   12.833   1.00   0.37   1SG   909       ATOM   909   OG   SER   113   −2.212   8.118   12.837   1.00   0.37   1SG   910       ATOM   910   C   SER   113   −0.604   6.357   11.461   1.00   0.37   1SG   911       ATOM   911   O   SER   113   −1.729   6.066   11.057   1.00   0.37   1SG   912       ATOM   912   N   GLN   114   0.289   5.411   11.818   1.00   0.67   1SG   913       ATOM   913   CA   GLN   114   −0.119   4.047   11.716   1.00   0.67   1SG   914       ATOM   914   CB   GLN   114   0.874   3.131   10.979   1.00   0.67   1SG   915       ATOM   915   CG   GLN   114   2.220   2.976   11.679   1.00   0.67   1SG   916       ATOM   916   CD   GLN   114   3.013   1.938   10.898   1.00   0.67   1SG   917       ATOM   917   OE1   GLN   114   4.180   1.681   11.184   1.00   0.67   1SG   918       ATOM   918   NE2   GLN   114   2.361   1.318   9.878   1.00   0.67   1SG   919       ATOM   919   C   GLN   114   −0.277   3.523   13.094   1.00   0.67   1SG   920       ATOM   920   O   GLN   114   0.628   3.614   13.921   1.00   0.67   1SG   921       ATOM   921   N   ARG   115   −1.464   2.980   13.394   1.00   0.96   1SG   922       ATOM   922   CA   ARG   115   −1.598   2.414   14.692   1.00   0.96   1SG   923       ATOM   923   CB   ARG   115   −2.998   2.600   15.301   1.00   0.96   1SG   924       ATOM   924   CG   ARG   115   −3.211   4.035   15.805   1.00   0.96   1SG   925       ATOM   925   CD   ARG   115   −4.560   4.289   16.481   1.00   0.96   1SG   926       ATOM   926   NE   ARG   115   −5.574   4.464   15.406   1.00   0.96   1SG   927       ATOM   927   CZ   ARG   115   −6.562   5.393   15.549   1.00   0.96   1SG   928       ATOM   928   NH1   ARG   115   −6.599   6.163   16.676   1.00   0.96   1SG   929       ATOM   929   NH2   ARG   115   −7.494   5.545   14.567   1.00   0.96   1SG   930       ATOM   930   C   ARG   115   −1.244   0.977   14.546   1.00   0.96   1SG   931       ATOM   931   O   ARG   115   −1.391   0.414   13.462   1.00   0.96   1SG   932       ATOM   932   N   HIS   116   −0.722   0.342   15.612   1.00   0.72   1SG   933       ATOM   933   CA   HIS   116   −0.366   −1.017   15.373   1.00   0.72   1SG   934       ATOM   934   ND1   HIS   116   2.266   −2.409   14.267   1.00   0.72   1SG   935       ATOM   935   CG   HIS   116   1.472   −2.682   15.361   1.00   0.72   1SG   936       ATOM   936   CB   HIS   116   0.806   −1.598   16.177   1.00   0.72   1SG   937       ATOM   937   NE2   HIS   116   2.191   −4.622   14.448   1.00   0.72   1SG   938       ATOM   938   CD2   HIS   116   1.438   −4.041   15.458   1.00   0.72   1SG   939       ATOM   939   CE1   HIS   116   2.669   −3.603   13.759   1.00   0.72   1SG   940       ATOM   940   C   HIS   116   −1.576   −1.890   15.500   1.00   0.72   1SG   941       ATOM   941   O   HIS   116   −2.709   −1.421   15.592   1.00   0.72   1SG   942       ATOM   942   N   GLY   117   −1.355   −3.212   15.500   1.00   0.51   1SG   943       ATOM   943   CA   GLY   117   −2.431   −4.157   15.415   1.00   0.51   1SG   944       ATOM   944   C   GLY   117   −3.410   −4.063   16.545   1.00   0.51   1SG   945       ATOM   945   O   GLY   117   −4.616   −4.166   16.341   1.00   0.51   1SG   946       ATOM   946   N   ASP   118   −2.928   −3.884   17.778   1.00   0.60   1SG   947       ATOM   947   CA   ASP   118   −3.770   −3.962   18.940   1.00   0.60   1SG   948       ATOM   948   CB   ASP   118   −2.936   −3.901   20.206   1.00   0.60   1SG   949       ATOM   949   CG   ASP   118   −2.013   −5.059   19.984   1.00   0.60   1SG   950       ATOM   950   OD1   ASP   118   −2.390   −6.205   20.352   1.00   0.60   1SG   951       ATOM   951   OD2   ASP   118   −0.897   −4.824   19.446   1.00   0.60   1SG   952       ATOM   952   C   ASP   118   −4.720   −2.826   19.010   1.00   0.60   1SG   953       ATOM   953   O   ASP   118   −5.817   −2.932   19.557   1.00   0.60   1SG   954       ATOM   954   N   ILE   119   −4.287   −1.689   18.473   1.00   0.76   1SG   955       ATOM   955   CA   ILE   119   −4.986   −0.466   18.666   1.00   0.76   1SG   956       ATOM   956   CB   ILE   119   −4.404   0.581   17.768   1.00   0.76   1SG   957       ATOM   957   CG2   ILE   119   −5.344   1.791   17.822   1.00   0.76   1SG   958       ATOM   958   CG1   ILE   119   −2.947   0.917   18.132   1.00   0.76   1SG   959       ATOM   959   CG1   ILE   119   −1.933   −0.222   18.067   1.00   0.76   1SG   960       ATOM   960   C   ILE   119   −6.420   −0.576   18.266   1.00   0.76   1SG   961       ATOM   961   O   ILE   119   −7.323   −0.598   19.101   1.00   0.76   1SG   962       ATOM   962   N   ILE   120   −6.645   −0.651   16.946   1.00   0.92   1SG   963       ATOM   963   CA   ILE   120   −7.960   −0.632   16.391   1.00   0.92   1SG   964       ATOM   964   CB   ILE   120   −7.984   −0.066   14.993   1.00   0.92   1SG   965       ATOM   965   CG2   ILE   120   −7.579   1.416   15.070   1.00   0.92   1SG   966       ATOM   966   CG1   ILE   120   −7.112   −0.893   14.024   1.00   0.92   1SG   967       ATOM   967   CD1   ILE   120   −5.609   −0.868   14.325   1.00   0.92   1SG   968       ATOM   968   C   ILE   120   −8.595   −1.978   16.351   1.00   0.92   1SG   969       ATOM   969   O   ILE   120   −9.814   −2.059   16.489   1.00   0.92   1SG   970       ATOM   970   N   GLN   121   −7.776   −3.039   16.162   1.00   0.88   1SG   971       ATOM   971   CA   GLN   121   −8.223   −4.376   15.864   1.00   0.88   1SG   972       ATOM   972   CB   GLN   121   −7.062   −5.309   15.460   1.00   0.88   1SG   973       ATOM   973   CG   GLN   121   −6.251   −4.817   14.250   1.00   0.88   1SG   974       ATOM   974   CD   GLN   121   −6.750   −5.449   12.960   1.00   0.88   1SG   975       ATOM   975   OE1   GLN   121   −7.762   −6.146   12.935   1.00   0.88   1SG   976       ATOM   976   NE2   GLN   121   −6.000   −5.216   11.847   1.00   0.88   1SG   977       ATOM   977   C   GLN   121   −8.928   −5.020   17.016   1.00   0.88   1SG   978       ATOM   978   O   GLN   121   −8.476   −6.052   17.508   1.00   0.88   1SG   979       ATOM   979   N   LYS   122   −10.086   −4.452   17.416   1.00   0.77   1SG   980       ATOM   980   CA   LYS   122   −10.982   −4.935   18.424   1.00   0.77   1SG   981       ATOM   981   CB   LYS   122   −11.401   −6.407   18.217   1.00   0.77   1SG   982       ATOM   982   CG   LYS   122   −12.186   −6.671   16.930   1.00   0.77   1SG   983       ATOM   983   CD   LYS   122   −12.385   −8.163   16.635   1.00   0.77   1SG   984       ATOM   984   CE   LYS   122   −11.082   −8.970   16.584   1.00   0.77   1SG   985       ATOM   985   NZ   LYS   122   −10.141   −8.364   15.618   1.00   0.77   1SG   986       ATOM   986   C   LYS   122   −10.368   −4.843   19.783   1.00   0.77   1SG   987       ATOM   987   O   LYS   122   −11.013   −4.405   20.736   1.00   0.77   1SG   988       ATOM   988   N   ASP   123   −9.091   −5.238   19.899   1.00   0.74   1SG   989       ATOM   989   CA   ASP   123   −8.471   −5.416   21.174   1.00   0.74   1SG   990       ATOM   990   CB   ASP   123   −7.031   −5.962   21.030   1.00   0.74   1SG   991       ATOM   991   CG   ASP   123   −6.490   −6.386   22.387   1.00   0.74   1SG   992       ATOM   992   OD1   ASP   123   −7.301   −6.486   23.347   1.00   0.74   1SG   993       ATOM   993   OD2   ASP   123   −5.257   −6.628   22.481   1.00   0.74   1SG   994       ATOM   994   C   ASP   123   −8.397   −4.158   21.983   1.00   0.74   1SG   995       ATOM   995   O   ASP   123   −9.004   −4.076   23.050   1.00   0.74   1SG   996       ATOM   996   N   PHE   124   −7.678   −3.138   21.478   1.00   0.63   1SG   997       ATOM   997   CA   PHE   124   −7.363   −1.984   22.275   1.00   0.63   1SG   998       ATOM   998   CB   PHE   124   −6.296   −1.103   21.592   1.00   0.63   1SG   999       ATOM   999   CG   PHE   124   −5.743   −0.166   22.608   1.00   0.63   1SG   1000       ATOM   1000   CD1   PHE   124   −6.311   1.065   22.824   1.00   0.63   1SG   1001       ATOM   1001   CD2   PHE   124   −4.645   −0.540   23.351   1.00   0.63   1SG   1002       ATOM   1002   CE1   PHE   124   −5.781   1.907   23.774   1.00   0.63   1SG   1003       ATOM   1003   CE2   PHE   124   −4.110   0.296   24.303   1.00   0.63   1SG   1004       ATOM   1004   CZ   PHE   124   −4.681   1.526   24.509   1.00   0.63   1SG   1005       ATOM   1005   C   PHE   124   −8.551   −1.118   22.573   1.00   0.63   1SG   1006       ATOM   1006   O   PHE   124   −8.862   −0.851   23.732   1.00   0.63   1SG   1007       ATOM   1007   N   LEU   125   −9.258   −0.676   21.523   1.00   0.59   1SG   1008       ATOM   1008   CA   LEU   125   −10.269   0.330   21.682   1.00   0.59   1SG   1009       ATOM   1009   CB   LEU   125   −10.786   0.844   20.341   1.00   0.59   1SG   1010       ATOM   1010   CG   LEU   125   −9.670   1.444   19.482   1.00   0.59   1SG   1011       ATOM   1011   CD2   LEU   125   −8.691   2.272   20.335   1.00   0.59   1SG   1012       ATOM   1012   CD1   LEU   125   −10.261   2.199   18.280   1.00   0.59   1SG   1013       ATOM   1013   C   LEU   125   −11.478   −0.146   22.409   1.00   0.59   1SG   1014       ATOM   1014   O   LEU   125   −11.983   0.534   23.299   1.00   0.59   1SG   1015       ATOM   1015   N   ASP   126   −11.979   −1.340   22.065   1.00   0.75   1SG   1016       ATOM   1016   CA   ASP   126   −13.281   −1.658   22.574   1.00   0.75   1SG   1017       ATOM   1017   CB   ASP   126   −14.167   −2.352   21.518   1.00   0.75   1SG   1018       ATOM   1018   CG   ASP   126   −15.628   −2.254   21.935   1.00   0.75   1SG   1019       ATOM   1019   OD1   ASP   126   −15.968   −2.742   23.043   1.00   0.75   1SG   1020       ATOM   1020   OD2   ASP   126   −16.429   −1.691   21.138   1.00   0.75   1SG   1021       ATOM   1021   C   ASP   126   −13.201   −2.543   23.768   1.00   0.75   1SG   1022       ATOM   1022   O   ASP   126   −13.082   −3.761   23.649   1.00   0.75   1SG   1023       ATOM   1023   N   VAL   127   −13.279   −1.945   24.970   1.00   0.98   1SG   1024       ATOM   1024   CA   VAL   127   −13.328   −2.735   26.163   1.00   0.98   1SG   1025       ATOM   1025   CB   VAL   127   −12.041   −3.437   26.498   1.00   0.98   1SG   1026       ATOM   1026   CG1   VAL   127   −10.930   −2.413   26.798   1.00   0.98   1SG   1027       ATOM   1027   CG2   VAL   127   −12.342   −4.357   27.692   1.00   0.98   1SG   1028       ATOM   1028   C   VAL   127   −13.653   −1.796   27.283   1.00   0.98   1SG   1029       ATOM   1029   O   VAL   127   −14.447   −2.103   28.173   1.00   0.98   1SG   1030       ATOM   1030   N   TYR   128   −13.042   −0.601   27.225   1.00   1.02   1SG   1031       ATOM   1031   CA   TYR   128   −13.167   0.446   28.191   1.00   1.02   1SG   1032       ATOM   1032   CB   TYR   128   −11.903   1.306   28.352   1.00   1.02   1SG   1033       ATOM   1033   CG   TYR   128   −11.375   1.766   27.042   1.00   1.02   1SG   1034       ATOM   1034   CG1   TYR   128   −10.498   0.941   26.380   1.00   1.02   1SG   1035       ATOM   1035   CD2   TYR   128   −11.721   2.977   26.481   1.00   1.02   1SG   1036       ATOM   1036   CE1   TYR   128   −9.964   1.304   25.174   1.00   1.02   1SG   1037       ATOM   1037   CE2   TYR   128   −11.186   3.351   25.268   1.00   1.02   1SG   1038       ATOM   1038   CZ   TYR   128   −10.311   2.507   24.621   1.00   1.02   1SG   1039       ATOM   1039   OH   TYR   128   −9.749   2.862   23.382   1.00   1.02   1SG   1040       ATOM   1040   C   TYR   128   −14.414   1.245   28.027   1.00   1.02   1SG   1041       ATOM   1041   O   TYR   128   −14.707   2.101   28.861   1.00   1.02   1SG   1042       ATOM   1042   N   TYR   129   −15.170   0.974   26.950   1.00   0.75   1SG   1043       ATOM   1043   CA   TYR   129   −16.342   1.716   26.605   1.00   0.75   1SG   1044       ATOM   1044   CB   TYR   129   −17.160   0.962   25.539   1.00   0.75   1SG   1045       ATOM   1045   CG   TYR   129   −18.343   1.729   25.060   1.00   0.75   1SG   1046       ATOM   1046   CG1   TYR   129   −18.221   2.589   23.988   1.00   0.75   1SG   1047       ATOM   1047   CD2   TYR   129   −19.575   1.569   25.650   1.00   0.75   1SG   1048       ATOM   1048   CE1   TYR   129   −19.300   3.291   23.510   1.00   0.75   1SG   1049       ATOM   1049   CE2   TYR   129   −20.657   2.270   25.170   1.00   0.75   1SG   1050       ATOM   1050   CZ   TYR   129   −20.528   3.134   24.105   1.00   0.75   1SG   1051       ATOM   1051   OH   TYR   129   −21.640   3.851   23.613   1.00   0.75   1SG   1052       ATOM   1052   C   TYR   129   −17.213   1.844   27.811   1.00   0.75   1SG   1053       ATOM   1053   O   TYR   129   −17.537   2.961   28.209   1.00   0.75   1SG   1054       ATOM   1054   N   ASN   130   −17.582   0.731   28.469   1.00   0.49   1SG   1055       ATOM   1055   CA   ASN   130   −18.489   0.863   29.574   1.00   0.49   1SG   1056       ATOM   1056   CB   ASN   130   −18.907   −0.498   30.158   1.00   0.49   1SG   1057       ATOM   1057   CG   ASN   130   −19.994   −0.335   31.222   1.00   0.49   1SG   1058       ATOM   1058   OD1   ASN   130   −19.918   0.485   32.136   1.00   0.49   1SG   1059       ATOM   1059   ND2   ASN   130   −21.051   −1.181   31.100   1.00   0.49   1SG   1060       ATOM   1060   C   ASN   130   −17.884   1.639   30.708   1.00   0.49   1SG   1061       ATOM   1061   O   ASN   130   −18.156   2.824   30.901   1.00   0.49   1SG   1062       ATOM   1062   N   LEU   131   −17.010   0.963   31.472   1.00   0.50   1SG   1063       ATOM   1063   CA   LEU   131   −16.576   1.513   32.723   1.00   0.50   1SG   1064       ATOM   1064   CB   LEU   131   −15.893   0.490   33.642   1.00   0.50   1SG   1065       ATOM   1065   CG   LEU   131   −15.575   1.080   35.035   1.00   0.50   1SG   1066       ATOM   1066   CD2   LEU   131   −14.692   0.163   35.881   1.00   0.50   1SG   1067       ATOM   1067   CD1   LEU   131   −16.857   1.417   35.799   1.00   0.50   1SG   1068       ATOM   1068   C   LEU   131   −15.652   2.676   32.639   1.00   0.50   1SG   1069       ATOM   1069   O   LEU   131   −15.862   3.666   33.340   1.00   0.50   1SG   1070       ATOM   1070   N   THR   132   −14.610   2.625   31.789   1.00   0.78   1SG   1071       ATOM   1071   CA   THR   132   −13.644   3.664   31.989   1.00   0.78   1SG   1072       ATOM   1072   CB   THR   132   −12.295   3.418   31.316   1.00   0.78   1SG   1073       ATOM   1073   OG1   THR   132   −11.297   4.199   31.952   1.00   0.78   1SG   1074       ATOM   1074   CG2   THR   132   −12.292   3.799   29.829   1.00   0.78   1SG   1075       ATOM   1075   C   THR   132   −14.201   5.013   31.643   1.00   0.78   1SG   1076       ATOM   1076   O   THR   132   −14.313   5.872   32.517   1.00   0.78   1SG   1077       ATOM   1077   N   LEU   133   −14.613   5.230   30.381   1.00   1.02   1SG   1078       ATOM   1078   CA   LEU   133   −14.951   6.570   30.019   1.00   1.02   1SG   1079       ATOM   1079   CB   LEU   133   −15.097   6.783   28.499   1.00   1.02   1SG   1080       ATOM   1080   CG   LEU   133   −13.888   6.331   27.650   1.00   1.02   1SG   1081       ATOM   1081   CD2   LEU   133   −13.825   4.798   27.514   1.00   1.02   1SG   1082       ATOM   1082   CD1   LEU   133   −12.576   6.968   28.141   1.00   1.02   1SG   1083       ATOM   1083   C   LEU   133   −16.243   7.059   30.601   1.00   1.02   1SG   1084       ATOM   1084   O   LEU   133   −16.280   8.070   31.300   1.00   1.02   1SG   1085       ATOM   1085   N   LYS   134   −17.344   6.339   30.310   1.00   0.93   1SG   1086       ATOM   1086   CA   LYS   134   −18.641   6.883   30.588   1.00   0.93   1SG   1087       ATOM   1087   CB   LYS   134   −19.772   6.199   29.793   1.00   0.93   1SG   1088       ATOM   1088   CG   LYS   134   −20.239   4.839   30.311   1.00   0.93   1SG   1089       ATOM   1089   CD   LYS   134   −21.213   4.954   31.481   1.00   0.93   1SG   1090       ATOM   1090   CE   LYS   134   −21.744   3.612   31.973   1.00   0.93   1SG   1091       ATOM   1091   NZ   LYS   134   −22.938   3.826   32.822   1.00   0.93   1SG   1092       ATOM   1092   C   LYS   134   −18.997   6.945   32.038   1.00   0.93   1SG   1093       ATOM   1093   O   LYS   134   −19.405   8.003   32.514   1.00   0.93   1SG   1094       ATOM   1094   N   THR   135   −18.857   5.840   32.794   1.00   0.72   1SG   1095       ATOM   1095   CA   THR   135   −19.305   5.929   34.157   1.00   0.72   1SG   1096       ATOM   1096   CB   THR   135   −19.418   4.618   34.876   1.00   0.72   1SG   1097       ATOM   1097   OG1   THR   135   −20.026   4.815   36.147   1.00   0.72   1SG   1098       ATOM   1098   CG2   THR   135   −18.019   4.002   35.023   1.00   0.72   1SG   1099       ATOM   1099   C   THR   135   −18.397   6.800   34.949   1.00   0.72   1SG   1100       ATOM   1100   O   THR   135   −18.849   7.626   35.739   1.00   0.72   1SG   1101       ATOM   1101   N   MET   136   −17.078   6.662   34.747   1.00   0.61   1SG   1102       ATOM   1102   CA   MET   136   −16.215   7.441   35.576   1.00   0.61   1SG   1103       ATOM   1103   CB   MET   136   −14.854   6.763   35.796   1.00   0.61   1SG   1104       ATOM   1104   CG   MET   136   −14.268   7.003   37.190   1.00   0.61   1SG   1105       ATOM   1105   SD   MET   136   −13.821   8.715   37.594   1.00   0.61   1SG   1106       ATOM   1106   CE   MET   136   −12.176   8.604   36.849   1.00   0.61   1SG   1107       ATOM   1107   C   MET   136   −16.016   8.739   34.863   1.00   0.61   1SG   1108       ATOM   1108   O   MET   136   −15.390   8.799   33.807   1.00   0.61   1SG   1109       ATOM   1109   N   MET   137   −16.582   9.821   35.422   1.00   0.44   1SG   1110       ATOM   1110   CA   MET   137   −16.475   11.121   34.827   1.00   0.44   1SG   1111       ATOM   1111   CB   MET   137   −17.288   12.195   35.569   1.00   0.44   1SG   1112       ATOM   1112   CG   MET   137   −16.681   12.621   36.907   1.00   0.44   1SG   1113       ATOM   1113   SD   MET   137   −17.562   13.997   37.699   1.00   0.44   1SG   1114       ATOM   1114   CE   MET   137   −16.325   14.240   39.005   1.00   0.44   1SG   1115       ATOM   1115   C   MET   137   −15.042   11.534   34.884   1.00   0.44   1SG   1116       ATOM   1116   O   MET   137   −14.532   12.205   33.988   1.00   0.44   1SG   1117       ATOM   1117   N   GLY   138   −14.356   11.108   35.958   1.00   0.44   1SG   1118       ATOM   1118   CA   GLY   138   −12.996   11.474   36.215   1.00   0.44   1SG   1119       ATOM   1119   C   GLY   138   −12.136   11.064   35.066   1.00   0.44   1SG   1120       ATOM   1120   O   GLY   138   −11.107   11.687   34.814   1.00   0.44   1SG   1121       ATOM   1121   N   ILE   139   −12.495   9.973   34.363   1.00   0.81   1SG   1122       ATOM   1122   CA   ILE   139   −11.651   9.560   33.274   1.00   0.81   1SG   1123       ATOM   1123   CB   ILE   139   −10.931   8.294   33.590   1.00   0.81   1SG   1124       ATOM   1124   CG2   ILE   139   −10.022   8.610   34.781   1.00   0.81   1SG   1125       ATOM   1125   CG1   ILE   139   −11.920   7.155   33.874   1.00   0.81   1SG   1126       ATOM   1126   CD1   ILE   139   −11.208   5.844   34.183   1.00   0.81   1SG   1127       ATOM   1127   C   ILE   139   −12.459   9.407   32.037   1.00   0.81   1SG   1128       ATOM   1128   O   ILE   139   −13.561   8.868   32.062   1.00   0.81   1SG   1129       ATOM   1129   N   GLU   140   −11.895   9.908   30.921   1.00   1.00   1SG   1130       ATOM   1130   CA   GLU   140   −12.459   9.986   29.597   1.00   1.00   1SG   1131       ATOM   1131   CB   GLU   140   −13.977   9.731   29.512   1.00   1.00   1SG   1132       ATOM   1132   CG   GLU   140   −14.795   10.682   30.393   1.00   1.00   1SG   1133       ATOM   1133   CD   GLU   140   −16.269   10.570   30.025   1.00   1.00   1SG   1134       ATOM   1134   OE1   GLU   140   −16.579   10.049   28.919   1.00   1.00   1SG   1135       ATOM   1135   OE2   GLU   140   −17.109   11.015   30.851   1.00   1.00   1SG   1136       ATOM   1136   C   GLU   140   −12.277   11.430   29.353   1.00   1.00   1SG   1137       ATOM   1137   O   GLU   140   −13.110   12.125   28.776   1.00   1.00   1SG   1138       ATOM   1138   N   TRP   141   −11.118   11.901   29.823   1.00   0.72   1SG   1139       ATOM   1139   CA   TRP   141   −10.927   13.300   29.938   1.00   0.72   1SG   1140       ATOM   1140   CB   TRP   141   −9.664   13.653   30.738   1.00   0.72   1SG   1141       ATOM   1141   CG   TRP   141   −8.344   13.803   30.033   1.00   0.72   1SG   1142       ATOM   1142   CD2   TRP   141   −7.888   15.092   29.603   1.00   0.72   1SG   1143       ATOM   1143   CD1   TRP   141   −7.376   12.910   29.682   1.00   0.72   1SG   1144       ATOM   1144   NE1   TRP   141   −6.336   13.567   29.066   1.00   0.72   1SG   1145       ATOM   1145   CE2   TRP   141   −6.643   14.909   29.012   1.00   0.72   1SG   1146       ATOM   1146   CE3   TRP   141   −8.465   16.325   29.701   1.00   0.72   1SG   1147       ATOM   1147   CZ2   TRP   141   −5.952   15.968   28.508   1.00   0.72   1SG   1148       ATOM   1148   CZ3   TRP   141   −7.764   17.392   29.186   1.00   0.72   1SG   1149       ATOM   1149   CH2   TRP   141   −6.529   17.214   28.601   1.00   0.72   1SG   1150       ATOM   1150   C   TRP   141   −10.847   14.025   28.639   1.00   0.72   1SG   1151       ATOM   1151   O   TRP   141   −11.682   14.895   28.413   1.00   0.72   1SG   1152       ATOM   1152   N   VAL   142   −9.923   13.596   27.745   1.00   0.45   1SG   1153       ATOM   1153   CA   VAL   142   −9.420   14.282   26.580   1.00   0.45   1SG   1154       ATOM   1154   CB   VAL   142   −9.310   13.443   25.346   1.00   0.45   1SG   1155       ATOM   1155   CG1   VAL   142   −8.825   14.374   24.231   1.00   0.45   1SG   1156       ATOM   1156   CG2   VAL   142   −8.321   12.293   25.600   1.00   0.45   1SG   1157       ATOM   1157   C   VAL   142   −10.145   15.550   26.251   1.00   0.45   1SG   1158       ATOM   1158   O   VAL   142   −11.353   15.569   26.032   1.00   0.45   1SG   1159       ATOM   1159   N   HIS   143   −9.396   16.671   26.193   1.00   0.56   1SG   1160       ATOM   1160   CA   HIS   143   −10.006   17.925   25.862   1.00   0.56   1SG   1161       ATOM   1161   ND1   HIS   143   −9.101   21.633   25.692   1.00   0.56   1SG   1162       ATOM   1162   CG   HIS   143   −9.705   20.403   25.566   1.00   0.56   1SG   1163       ATOM   1163   CB   HIS   143   −9.008   19.089   25.755   1.00   0.56   1SG   1164       ATOM   1164   NE2   HIS   143   −11.226   22.021   25.170   1.00   0.56   1SG   1165       ATOM   1165   CD2   HIS   143   −11.002   20.660   25.249   1.00   0.56   1SG   1166       ATOM   1166   CE1   HIS   143   −10.055   22.565   25.445   1.00   0.56   1SG   1167       ATOM   1167   C   HIS   143   −10.609   17.702   24.522   1.00   0.56   1SG   1168       ATOM   1168   O   HIS   143   −11.698   18.179   24.212   1.00   0.56   1SG   1169       ATOM   1169   N   ARG   144   −9.903   16.926   23.689   1.00   0.77   1SG   1170       ATOM   1170   CA   ARG   144   −10.496   16.560   22.447   1.00   0.77   1SG   1171       ATOM   1171   CB   ARG   144   −9.661   15.547   21.660   1.00   0.77   1SG   1172       ATOM   1172   CG   ARG   144   −8.394   16.090   21.016   1.00   0.77   1SG   1173       ATOM   1173   CD   ARG   144   −7.325   15.006   20.933   1.00   0.77   1SG   1174       ATOM   1174   NE   ARG   144   −8.015   13.730   21.260   1.00   0.77   1SG   1175       ATOM   1175   CZ   ARG   144   −7.442   12.848   22.125   1.00   0.77   1SG   1176       ATOM   1176   NH1   ARG   144   −6.197   13.091   22.619   1.00   0.77   1SG   1177       ATOM   1177   NH2   ARG   144   −8.132   11.741   22.526   1.00   0.77   1SG   1178       ATOM   1178   C   ARG   144   −11.724   15.806   22.799   1.00   0.77   1SG   1179       ATOM   1179   O   ARG   144   −12.830   16.204   22.438   1.00   0.77   1SG   1180       ATOM   1180   N   PHE   145   −11.549   14.714   23.577   1.00   0.80   1SG   1181       ATOM   1181   CA   PHE   145   −12.654   13.845   23.839   1.00   0.80   1SG   1182       ATOM   1132   CB   PHE   145   −12.857   12.834   22.707   1.00   0.80   1SG   1183       ATOM   1183   CG   PHE   145   −13.298   13.661   21.548   1.00   0.80   1SG   1184       ATOM   1184   CD1   PHE   145   −14.600   14.101   21.504   1.00   0.80   1SG   1185       ATOM   1185   CD2   PHE   145   −12.432   14.032   20.543   1.00   0.80   1SG   1186       ATOM   1136   CE1   PHE   145   −15.055   14.869   20.463   1.00   0.80   1SG   1187       ATOM   1187   CE2   PHE   145   −12.882   14.802   19.494   1.00   0.80   1SG   1188       ATOM   1188   CZ   PHE   145   −14.193   15.218   19.453   1.00   0.80   1SG   1189       ATOM   1189   C   PHE   145   −12.520   13.119   25.153   1.00   0.80   1SG   1190       ATOM   1190   O   PHE   145   −12.954   13.628   26.185   1.00   0.80   1SG   1191       ATOM   1191   N   CYS   146   −11.947   11.891   25.164   1.00   0.79   1SG   1192       ATOM   1192   CA   CYS   146   −11.925   11.115   26.373   1.00   0.79   1SG   1193       ATOM   1193   CB   CYS   146   −13.252   10.372   26.647   1.00   0.79   1SG   1194       ATOM   1194   SG   CYS   146   −14.733   11.416   26.532   1.00   0.79   1SG   1195       ATOM   1195   C   CYS   146   −10.746   10.170   26.326   1.00   0.79   1SG   1196       ATOM   1196   O   CYS   146   −9.779   10.474   27.022   1.00   0.79   1SG   1197       ATOM   1197   N   PRO   147   −10.682   9.033   25.649   1.00   0.79   1SG   1198       ATOM   1198   CA   PRO   147   −9.431   8.341   25.721   1.00   0.79   1SG   1199       ATOM   1199   CD   PRO   147   −11.779   8.091   25.439   1.00   0.79   1SG   1200       ATOM   1200   CB   PRO   147   −9.670   6.936   25.165   1.00   0.79   1SG   1201       ATOM   1201   CG   PRO   147   −11.155   6.688   25.471   1.00   0.79   1SG   1202       ATOM   1202   C   PRO   147   −8.368   9.097   25.002   1.00   0.79   1SG   1203       ATOM   1203   O   PRO   147   −8.549   9.446   23.837   1.00   0.79   1SG   1204       ATOM   1204   N   GLN   148   −7.235   9.328   25.686   1.00   0.64   1SG   1205       ATOM   1205   CA   GLN   148   −6.070   9.926   25.114   1.00   0.64   1SG   1206       ATOM   1206   CB   GLN   148   −5.075   10.428   26.163   1.00   0.64   1SG   1207       ATOM   1207   CG   GLN   148   −3.826   11.056   25.550   1.00   0.64   1SG   1208       ATOM   1208   CD   GLN   148   −3.004   11.547   26.725   1.00   0.64   1SG   1209       ATOM   1209   OE1   GLN   148   −1.803   11.801   26.625   1.00   0.64   1SG   1210       ATOM   1210   NE2   GLN   148   −3.693   11.668   27.891   1.00   0.64   1SG   1211       ATOM   1211   C   GLN   148   −5.418   8.827   24.355   1.00   0.64   1SG   1212       ATOM   1212   O   GLN   148   −4.421   9.028   23.663   1.00   0.64   1SG   1213       ATOM   1213   N   ALA   149   −6.025   7.635   24.492   1.00   0.43   1SG   1214       ATOM   1214   CA   ALA   149   −5.640   6.355   23.991   1.00   0.43   1SG   1215       ATOM   1215   CB   ALA   149   −6.598   5.838   22.905   1.00   0.43   1SG   1216       ATOM   1216   C   ALA   149   −4.252   6.313   23.439   1.00   0.43   1SG   1217       ATOM   1217   O   ALA   149   −3.269   6.239   24.172   1.00   0.43   1SG   1218       ATOM   1218   N   ALA   150   −4.162   6.349   22.106   1.00   0.39   1SG   1219       ATOM   1219   CA   ALA   150   −2.989   6.031   21.355   1.00   0.39   1SG   1220       ATOM   1220   CB   ALA   150   −3.165   6.391   19.867   1.00   0.39   1SG   1221       ATOM   1221   C   ALA   150   −1.726   6.713   21.791   1.00   0.39   1SG   1222       ATOM   1222   O   ALA   150   −0.721   6.030   21.982   1.00   0.39   1SG   1223       ATOM   1223   N   PHE   151   −1.707   8.039   22.010   1.00   0.47   1SG   1224       ATOM   1224   CA   PHE   151   −0.390   8.614   22.107   1.00   0.47   1SG   1225       ATOM   1225   CB   PHE   151   −0.273   9.943   21.344   1.00   0.47   1SG   1226       ATOM   1226   CG   PHE   151   1.160   10.348   21.336   1.00   0.47   1SG   1227       ATOM   1227   CD1   PHE   151   1.674   11.130   22.344   1.00   0.47   1SG   1228       ATOM   1228   CD2   PHE   151   1.992   9.940   20.319   1.00   0.47   1SG   1229       ATOM   1229   CE1   PHE   151   2.996   11.504   22.334   1.00   0.47   1SG   1230       ATOM   1230   CE2   PHE   151   3.316   10.311   20.305   1.00   0.47   1SG   1231       ATOM   1231   CZ   PHE   151   3.820   11.095   21.314   1.00   0.47   1SG   1232       ATOM   1232   C   PHE   151   0.101   8.840   23.499   1.00   0.47   1SG   1233       ATOM   1233   O   PHE   151   −0.569   9.416   24.352   1.00   0.47   1SG   1234       ATOM   1234   N   VAL   152   1.348   8.380   23.724   1.00   0.55   1SG   1235       ATOM   1235   CA   VAL   152   2.084   8.510   24.944   1.00   0.55   1SG   1236       ATOM   1236   CB   VAL   152   2.594   7.185   25.361   1.00   0.55   1SG   1237       ATOM   1237   CG1   VAL   152   1.427   6.413   25.990   1.00   0.55   1SG   1238       ATOM   1238   CG2   VAL   152   3.067   6.505   24.062   1.00   0.55   1SG   1239       ATOM   1239   C   VAL   152   3.235   9.425   24.668   1.00   0.55   1SG   1240       ATOM   1240   O   VAL   152   4.165   9.079   23.942   1.00   0.55   1SG   1241       ATOM   1241   N   MET   153   3.208   10.625   25.277   1.00   0.58   1SG   1242       ATOM   1242   CA   MET   153   4.219   11.608   25.015   1.00   0.58   1SG   1243       ATOM   1243   CB   MET   153   4.058   12.884   25.843   1.00   0.58   1SG   1244       ATOM   1244   CG   MET   153   5.169   13.901   25.566   1.00   0.58   1SG   1245       ATOM   1245   SD   MET   153   5.344   15.231   26.796   1.00   0.58   1SG   1246       ATOM   1246   CE   MET   153   6.827   15.935   26.020   1.00   0.58   1SG   1247       ATOM   1247   C   MET   153   5.555   11.088   25.410   1.00   0.58   1SG   1248       ATOM   1248   O   MET   153   6.538   11.270   24.695   1.00   0.58   1SG   1249       ATOM   1249   N   LYS   154   5.602   10.459   26.594   1.00   0.53   1SG   1250       ATOM   1250   CA   LYS   154   6.795   9.977   27.217   1.00   0.53   1SG   1251       ATOM   1251   CB   LYS   154   6.564   9.603   28.688   1.00   0.53   1SG   1252       ATOM   1252   CG   LYS   154   6.116   10.787   29.545   1.00   0.53   1SG   1253       ATOM   1253   CD   LYS   154   5.541   10.368   30.899   1.00   0.53   1SG   1254       ATOM   1254   CE   LYS   154   5.007   11.534   31.733   1.00   0.53   1SG   1255       ATOM   1255   NZ   LYS   154   4.388   11.018   32.975   1.00   0.53   1SG   1256       ATOM   1256   C   LYS   154   7.325   8.759   26.535   1.00   0.53   1SG   1257       ATOM   1257   O   LYS   154   8.524   8.510   26.613   1.00   0.53   1SG   1258       ATOM   1258   N   THR   155   6.463   7.966   25.863   1.00   0.56   1SG   1259       ATOM   1259   CA   THR   155   6.883   6.671   25.396   1.00   0.56   1SG   1260       ATOM   1260   CB   THR   155   5.763   5.794   24.956   1.00   0.56   1SG   1261       ATOM   1261   OG1   THR   155   4.836   5.660   26.022   1.00   0.56   1SG   1262       ATOM   1262   CG2   THR   155   6.336   4.413   24.591   1.00   0.56   1SG   1263       ATOM   1263   C   THR   155   7.921   6.693   24.312   1.00   0.56   1SG   1264       ATOM   1264   O   THR   155   7.626   6.506   23.133   1.00   0.56   1SG   1265       ATOM   1265   N   ASP   156   9.196   6.881   24.698   1.00   0.64   1SG   1266       ATOM   1266   CA   ASP   156   10.283   6.780   23.775   1.00   0.64   1SG   1267       ATOM   1267   CB   ASP   156   11.463   7.722   24.077   1.00   0.64   1SG   1268       ATOM   1268   CG   ASP   156   11.027   9.141   23.745   1.00   0.64   1SG   1269       ATOM   1269   OD1   ASP   156   9.919   9.298   23.166   1.00   0.64   1SG   1270       ATOM   1270   OD2   ASP   156   11.795   10.087   24.065   1.00   0.64   1SG   1271       ATOM   1271   C   ASP   156   10.774   5.382   23.941   1.00   0.64   1SG   1272       ATOM   1272   O   ASP   156   10.301   4.655   24.810   1.00   0.64   1SG   1273       ATOM   1273   N   SER   157   11.741   4.960   23.111   1.00   0.55   1SG   1274       ATOM   1274   CA   SER   157   12.191   3.603   23.192   1.00   0.55   1SG   1275       ATOM   1275   CB   SER   157   13.299   3.293   22.172   1.00   0.55   1SG   1276       ATOM   1276   OG   SER   157   14.459   4.061   22.461   1.00   0.55   1SG   1277       ATOM   1277   C   SER   157   12.763   3.345   24.552   1.00   0.55   1SG   1278       ATOM   1278   O   SER   157   12.425   2.356   25.199   1.00   0.55   1SG   1279       ATOM   1279   N   ASP   158   13.644   4.244   25.026   1.00   0.45   1SG   1280       ATOM   1280   CA   ASP   158   14.318   4.062   26.283   1.00   0.45   1SG   1281       ATOM   1281   CB   ASP   158   15.432   5.099   26.504   1.00   0.45   1SG   1282       ATOM   1282   CG   ASP   158   16.546   4.810   25.511   1.00   0.45   1SG   1283       ATOM   1283   OD1   ASP   158   16.871   3.608   25.320   1.00   0.45   1SG   1284       ATOM   1284   OD2   ASP   158   17.092   5.789   24.934   1.00   0.45   1SG   1285       ATOM   1285   C   ASP   158   13.357   4.201   27.424   1.00   0.45   1SG   1286       ATOM   1286   O   ASP   158   13.489   3.523   28.442   1.00   0.45   1SG   1287       ATOM   1287   N   MET   159   12.374   5.106   27.274   1.00   0.67   1SG   1288       ATOM   1288   CA   MET   159   11.434   5.479   28.295   1.00   0.67   1SG   1289       ATOM   1289   CB   MET   159   10.596   6.705   27.893   1.00   0.67   1SG   1290       ATOM   1290   CG   MET   159   11.427   7.974   27.685   1.00   0.67   1SG   1291       ATOM   1291   SD   MET   159   12.239   8.600   29.184   1.00   0.67   1SG   1292       ATOM   1292   CE   MET   159   10.700   9.143   29.978   1.00   0.67   1SG   1293       ATOM   1293   C   MET   159   10.465   4.381   28.624   1.00   0.67   1SG   1294       ATOM   1294   O   MET   159   9.945   4.346   29.737   1.00   0.67   1SG   1295       ATOM   1295   N   PHE   160   10.152   3.486   27.668   1.00   0.82   1SG   1296       ATOM   1296   CA   PHE   160   9.164   2.463   27.886   1.00   0.82   1SG   1297       ATOM   1297   CB   PHE   160   8.317   2.217   26.626   1.00   0.82   1SG   1298       ATOM   1298   CG   PHE   160   7.511   0.980   26.799   1.00   0.82   1SG   1299       ATOM   1299   CD1   PHE   160   6.324   0.998   27.491   1.00   0.82   1SG   1300       ATOM   1300   CD2   PHE   160   7.947   −0.201   26.246   1.00   0.82   1SG   1301       ATOM   1301   CE1   PHE   160   5.590   −0.155   27.631   1.00   0.82   1SG   1302       ATOM   1302   CE2   PHE   160   7.214   −1.354   26.387   1.00   0.82   1SG   1303       ATOM   1303   CZ   PHE   160   6.031   −1.334   27.084   1.00   0.82   1SG   1304       ATOM   1304   C   PHE   160   9.829   1.176   28.244   1.00   0.82   1SG   1305       ATOM   1305   O   PHE   160   10.870   0.815   27.698   1.00   0.82   1SG   1306       ATOM   1306   N   ILE   161   9.235   0.441   29.205   1.00   0.55   1SG   1307       ATOM   1307   CA   ILE   161   9.815   −0.820   29.550   1.00   0.55   1SG   1308       ATOM   1308   CB   ILE   161   9.755   −1.153   31.021   1.00   0.55   1SG   1309       ATOM   1309   CG2   ILE   161   8.292   −1.183   31.493   1.00   0.55   1SG   1310       ATOM   1310   CG1   ILE   161   10.553   −2.435   31.311   1.00   0.55   1SG   1311       ATOM   1311   CD1   ILE   161   10.801   −2.666   32.802   1.00   0.55   1SG   1312       ATOM   1312   C   ILE   161   9.093   −1.851   28.752   1.00   0.55   1SG   1313       ATOM   1313   O   ILE   161   7.902   −2.087   28.938   1.00   0.55   1SG   1314       ATOM   1314   N   ASN   162   9.823   −2.479   27.813   1.00   0.27   1SG   1315       ATOM   1315   CA   ASN   162   9.268   −3.432   26.902   1.00   0.27   1SG   1316       ATOM   1316   CB   ASN   162   10.283   −3.869   25.833   1.00   0.27   1SG   1317       ATOM   1317   CG   ASN   162   10.597   −2.647   24.978   1.00   0.27   1SG   1318       ATOM   1318   OD1   ASN   162   9.694   −1.960   24.503   1.00   0.27   1SG   1319       ATOM   1319   ND2   ASN   162   11.913   −2.361   24.783   1.00   0.27   1SG   1320       ATOM   1320   C   ASN   162   8.834   −4.639   27.662   1.00   0.27   1SG   1321       ATOM   1321   O   ASN   162   7.813   −5.244   27.339   1.00   0.27   1SG   1322       ATOM   1322   N   VAL   163   9.593   −5.005   28.712   1.00   0.31   1SG   1323       ATOM   1323   CA   VAL   163   9.274   −6.187   29.452   1.00   0.31   1SG   1324       ATOM   1324   CB   VAL   163   10.162   −6.383   30.645   1.00   0.31   1SG   1325       ATOM   1325   CG1   VAL   163   9.711   −7.652   31.387   1.00   0.31   1SG   1326       ATOM   1326   CG2   VAL   163   11.624   −6.422   30.171   1.00   0.31   1SG   1327       ATOM   1327   C   VAL   163   7.888   −6.025   29.966   1.00   0.31   1SG   1328       ATOM   1328   O   VAL   163   7.054   −6.919   29.829   1.00   0.31   1SG   1329       ATOM   1329   N   ASP   164   7.596   −4.854   30.553   1.00   0.58   1SG   1330       ATOM   1330   CA   ASP   164   6.273   −4.643   31.043   1.00   0.58   1SG   1331       ATOM   1331   CB   ASP   164   6.172   −3.467   32.030   1.00   0.58   1SG   1332       ATOM   1332   CG   ASP   164   6.952   −3.854   33.280   1.00   0.58   1SG   1333       ATOM   1333   OD1   ASP   164   6.870   −5.046   33.688   1.00   0.58   1SG   1334       ATOM   1334   OD2   ASP   164   7.657   −2.966   33.835   1.00   0.58   1SG   1335       ATOM   1335   C   ASP   164   5.453   −4.328   29.846   1.00   0.58   1SG   1336       ATOM   1336   O   ASP   164   5.772   −3.433   29.070   1.00   0.58   1SG   1337       ATOM   1337   N   TYR   165   4.372   −5.083   29.634   1.00   0.80   1SG   1338       ATOM   1338   CA   TYR   165   3.587   −4.788   28.484   1.00   0.80   1SG   1339       ATOM   1339   CB   TYR   165   2.633   −5.939   28.141   1.00   0.80   1SG   1340       ATOM   1340   CG   TYR   165   3.471   −7.165   28.209   1.00   0.80   1SG   1341       ATOM   1341   CD1   TYR   165   4.257   −7.568   27.154   1.00   0.80   1SG   1342       ATOM   1342   CD2   TYR   165   3.467   −7.907   29.367   1.00   0.80   1SG   1343       ATOM   1343   CE1   TYR   165   5.022   −8.706   27.263   1.00   0.80   1SG   1344       ATOM   1344   CE2   TYR   165   4.230   −9.044   29.478   1.00   0.80   1SG   1345       ATOM   1345   CZ   TYR   165   5.012   −9.445   28.423   1.00   0.80   1SG   1346       ATOM   1346   OH   TYR   165   5.801   −10.611   28.528   1.00   0.80   1SG   1347       ATOM   1347   C   TYR   165   2.762   −3.644   28.934   1.00   0.80   1SG   1348       ATOM   1348   O   TYR   165   1.588   −3.805   29.240   1.00   0.80   1SG   1349       ATOM   1349   N   LEU   166   3.353   −2.440   28.987   1.00   0.79   1SG   1350       ATOM   1350   CA   LEU   166   2.596   −1.331   29.474   1.00   0.79   1SG   1351       ATOM   1351   CB   LEU   166   3.387   −0.019   29.579   1.00   0.79   1SG   1352       ATOM   1352   CG   LEU   166   4.439   −0.036   30.704   1.00   0.79   1SG   1353       ATOM   1353   CD2   LEU   166   4.977   1.370   30.998   1.00   0.79   1SG   1354       ATOM   1354   CD1   LEU   166   5.548   −1.060   30.426   1.00   0.79   1SG   1355       ATOM   1355   C   LEU   166   1.425   −1.153   28.568   1.00   0.79   1SG   1356       ATOM   1356   O   LEU   166   0.443   −0.519   28.940   1.00   0.79   1SG   1357       ATOM   1357   N   THR   167   1.511   −1.695   27.339   1.00   0.72   1SG   1358       ATOM   1358   CA   THR   167   0.390   −1.651   26.452   1.00   0.72   1SG   1359       ATOM   1359   CB   THR   167   0.613   −2.472   25.215   1.00   0.72   1SG   1360       ATOM   1360   OG1   THR   167   0.806   −3.841   25.548   1.00   0.72   1SG   1361       ATOM   1361   CG2   THR   167   1.853   −1.922   24.487   1.00   0.72   1SG   1362       ATOM   1362   C   THR   167   −0.755   −2.244   27.210   1.00   0.72   1SG   1363       ATOM   1363   O   THR   167   −1.824   −1.643   27.302   1.00   0.72   1SG   1364       ATOM   1364   N   GLU   168   −0.553   −3.440   27.796   1.00   0.78   1SG   1365       ATOM   1365   CA   GLU   168   −1.586   −4.001   28.613   1.00   0.78   1SG   1366       ATOM   1366   CB   GLU   168   −1.340   −5.453   29.084   1.00   0.78   1SG   1367       ATOM   1367   CG   GLU   168   −0.256   −5.607   30.156   1.00   0.78   1SG   1368       ATOM   1368   CD   GLU   168   −0.135   −7.074   30.549   1.00   0.78   1SG   1369       ATOM   1369   OE1   GLU   168   −0.832   −7.927   29.936   1.00   0.78   1SG   1370       ATOM   1370   OE2   GLU   168   0.668   −7.361   31.476   1.00   0.78   1SG   1371       ATOM   1371   C   GLU   168   −1.676   −3.164   29.848   1.00   0.78   1SG   1372       ATOM   1372   O   GLU   168   −2.766   −2.838   30.313   1.00   0.78   1SG   1373       ATOM   1373   N   LEU   169   −0.511   −2.770   30.404   1.00   0.74   1SG   1374       ATOM   1374   CA   LEU   169   −0.505   −2.054   31.647   1.00   0.74   1SG   1375       ATOM   1375   CB   LEU   169   0.816   −2.164   32.426   1.00   0.74   1SG   1376       ATOM   1376   CG   LEU   169   1.097   −3.575   32.967   1.00   0.74   1SG   1377       ATOM   1377   CD2   LEU   169   −0.111   −4.118   33.743   1.00   0.74   1SG   1378       ATOM   1378   CD1   LEU   169   2.395   −3.612   33.788   1.00   0.74   1SG   1379       ATOM   1379   C   LEU   169   −0.724   −0.606   31.404   1.00   0.74   1SG   1380       ATOM   1380   O   LEU   169   0.231   0.170   31.368   1.00   0.74   1SG   1381       ATOM   1381   N   LEU   170   −1.989   −0.191   31.232   1.00   0.52   1SG   1382       ATOM   1382   CA   LEU   170   −2.207   1.211   31.066   1.00   0.52   1SG   1383       ATOM   1383   CB   LEU   170   −3.682   1.589   30.860   1.00   0.52   1SG   1384       ATOM   1384   CG   LEU   170   −4.289   0.981   29.584   1.00   0.52   1SG   1385       ATOM   1385   CD2   LEU   170   −3.428   1.292   28.348   1.00   0.52   1SG   1386       ATOM   1386   CD1   LEU   170   −5.763   1.387   29.420   1.00   0.52   1SG   1387       ATOM   1387   C   LEU   170   −1.757   1.807   32.351   1.00   0.52   1SG   1388       ATOM   1388   O   LEU   170   −1.990   1.244   33.420   1.00   0.52   1SG   1389       ATOM   1389   N   LEU   171   −1.074   2.961   32.297   1.00   0.56   1SG   1390       ATOM   1390   CA   LEU   171   −0.610   3.460   33.548   1.00   0.56   1SG   1391       ATOM   1391   CB   LEU   171   0.832   3.996   33.520   1.00   0.56   1SG   1392       ATOM   1392   CG   LEU   171   1.880   2.920   33.173   1.00   0.56   1SG   1393       ATOM   1393   CD2   LEU   171   1.726   2.443   31.721   1.00   0.56   1SG   1394       ATOM   1394   CD1   LEU   171   1.886   1.777   34.205   1.00   0.56   1SG   1395       ATOM   1395   C   LEU   171   −1.491   4.571   33.966   1.00   0.56   1SG   1396       ATOM   1396   O   LEU   171   −1.653   5.567   33.261   1.00   0.56   1SG   1397       ATOM   1397   N   LYS   172   −2.122   4.396   35.137   1.00   0.80   1SG   1398       ATOM   1398   CA   LYS   172   −2.909   5.469   35.632   1.00   0.80   1SG   1399       ATOM   1399   CB   LYS   172   −4.384   5.112   35.852   1.00   0.80   1SG   1400       ATOM   1400   CG   LYS   172   −5.230   6.367   36.035   1.00   0.80   1SG   1401       ATOM   1401   CD   LYS   172   −6.727   6.135   35.879   1.00   0.80   1SG   1402       ATOM   1402   CE   LYS   172   −7.484   7.448   35.700   1.00   0.80   1SG   1403       ATOM   1403   NZ   LYS   172   −7.307   8.314   36.889   1.00   0.80   1SG   1404       ATOM   1404   C   LYS   172   −2.329   5.846   36.950   1.00   0.80   1SG   1405       ATOM   1405   O   LYS   172   −2.988   6.497   37.759   1.00   0.80   1SG   1406       ATOM   1406   N   LYS   173   −1.063   5.445   37.194   1.00   0.82   1SG   1407       ATOM   1407   CA   LYS   173   −0.427   5.848   38.411   1.00   0.82   1SG   1408       ATOM   1408   CB   LYS   173   1.048   5.426   38.500   1.00   0.82   1SG   1409       ATOM   1409   CG   LYS   173   1.720   5.928   39.779   1.00   0.82   1SG   1410       ATOM   1410   CD   LYS   173   3.115   5.356   40.031   1.00   0.82   1SG   1411       ATOM   1411   CE   LYS   173   3.817   6.015   41.220   1.00   0.82   1SG   1412       ATOM   1412   NZ   LYS   173   4.053   7.449   40.933   1.00   0.82   1SG   1413       ATOM   1413   C   LYS   173   −0.438   7.324   38.325   1.00   0.82   1SG   1414       ATOM   1414   O   LYS   173   −0.886   8.026   39.231   1.00   0.82   1SG   1415       ATOM   1415   N   ASN   174   0.052   7.821   37.181   1.00   0.73   1SG   1416       ATOM   1416   CA   ASN   174   −0.041   9.214   36.926   1.00   0.73   1SG   1417       ATOM   1417   CB   ASN   174   1.210   9.804   36.248   1.00   0.73   1SG   1418       ATOM   1418   CG   ASN   174   2.365   9.758   37.243   1.00   0.73   1SG   1419       ATOM   1419   OD1   ASN   174   3.531   9.741   36.851   1.00   0.73   1SG   1420       ATOM   1420   ND2   ASN   174   2.038   9.733   38.563   1.00   0.73   1SG   1421       ATOM   1421   C   ASN   174   −1.177   9.317   35.968   1.00   0.73   1SG   1422       ATOM   1422   O   ASN   174   −0.998   9.085   34.773   1.00   0.73   1SG   1423       ATOM   1423   N   ARG   175   −2.383   9.617   36.499   1.00   0.67   1SG   1424       ATOM   1424   CA   ARG   175   −3.568   9.799   35.712   1.00   0.67   1SG   1425       ATOM   1425   CB   ARG   175   −4.686   10.472   36.528   1.00   0.67   1SG   1426       ATOM   1426   CG   ARG   175   −6.003   10.692   35.787   1.00   0.67   1SG   1427       ATOM   1427   CD   ARG   175   −6.763   11.925   36.287   1.00   0.67   1SG   1428       ATOM   1428   NE   ARG   175   −6.997   11.789   37.753   1.00   0.67   1SG   1429       ATOM   1429   CZ   ARG   175   −8.194   11.321   38.213   1.00   0.67   1SG   1430       ATOM   1430   NH1   ARG   175   −9.142   10.895   37.329   1.00   0.67   1SG   1431       ATOM   1431   NH2   ARG   175   −8.444   11.293   39.554   1.00   0.67   1SG   1432       ATOM   1432   C   ARG   175   −3.145   10.754   34.653   1.00   0.67   1SG   1433       ATOM   1433   O   ARG   175   −2.614   11.818   34.959   1.00   0.67   1SG   1434       ATOM   1434   N   THR   176   −3.336   10.400   33.370   1.00   0.50   1SG   1435       ATOM   1435   CA   THR   176   −2.781   11.271   32.382   1.00   0.50   1SG   1436       ATOM   1436   CB   THR   176   −2.631   10.653   31.030   1.00   0.50   1SG   1437       ATOM   1437   OG1   THR   176   −1.830   9.486   31.116   1.00   0.50   1SG   1438       ATOM   1438   CG2   THR   176   −1.922   11.680   30.135   1.00   0.50   1SG   1439       ATOM   1439   C   THR   176   −3.653   12.465   32.227   1.00   0.50   1SG   1440       ATOM   1440   O   THR   176   −4.662   12.435   31.524   1.00   0.50   1SG   1441       ATOM   1441   N   THR   177   −3.271   13.557   32.911   1.00   0.49   1SG   1442       ATOM   1442   CA   THR   177   −3.992   14.785   32.818   1.00   0.49   1SG   1443       ATOM   1443   CB   THR   177   −3.596   15.782   33.868   1.00   0.49   1SG   1444       ATOM   1444   OG1   THR   177   −4.482   16.892   33.847   1.00   0.49   1SG   1445       ATOM   1445   CG2   THR   177   −2.154   16.247   33.600   1.00   0.49   1SG   1446       ATOM   1446   C   THR   177   −3.693   15.393   31.485   1.00   0.49   1SG   1447       ATOM   1447   O   THR   177   −4.553   16.023   30.872   1.00   0.49   1SG   1448       ATOM   1448   N   ARG   178   −2.456   15.198   30.993   1.00   0.55   1SG   1449       ATOM   1449   CA   ARG   178   −2.047   15.835   29.778   1.00   0.55   1SG   1450       ATOM   1450   CB   ARG   178   −0.563   15.641   29.439   1.00   0.55   1SG   1451       ATOM   1451   CG   ARG   178   −0.093   16.567   28.318   1.00   0.55   1SG   1452       ATOM   1452   CD   ARG   178   −0.028   18.042   28.713   1.00   0.55   1SG   1453       ATOM   1453   NE   ARG   178   0.475   18.738   27.527   1.00   0.55   1SG   1454       ATOM   1454   CZ   ARG   178   1.820   18.891   27.317   1.00   0.55   1SG   1455       ATOM   1455   NH1   ARG   178   2.690   18.301   28.187   1.00   0.55   1SG   1456       ATOM   1456   NH2   ARG   178   2.290   19.579   26.236   1.00   0.55   1SG   1457       ATOM   1457   C   ARG   178   −2.870   15.354   28.623   1.00   0.55   1SG   1458       ATOM   1458   O   ARG   178   −3.310   14.208   28.558   1.00   0.55   1SG   1459       ATOM   1459   N   PHE   179   −3.055   16.285   27.671   1.00   0.63   1SG   1460       ATOM   1460   CA   PHE   179   −3.848   16.214   26.478   1.00   0.63   1SG   1461       ATOM   1461   CB   PHE   179   −3.775   17.557   25.730   1.00   0.63   1SG   1462       ATOM   1462   CG   PHE   179   −4.570   17.499   24.478   1.00   0.63   1SG   1463       ATOM   1463   CD1   PHE   179   −5.921   17.764   24.487   1.00   0.63   1SG   1464       ATOM   1464   CD2   PHE   179   −3.952   17.182   23.295   1.00   0.63   1SG   1465       ATOM   1465   CE1   PHE   179   −6.642   17.711   23.318   1.00   0.63   1SG   1466       ATOM   1466   CE2   PHE   179   −4.665   17.128   22.123   1.00   0.63   1SG   1467       ATOM   1467   CZ   PHE   179   −6.012   17.394   22.139   1.00   0.63   1SG   1468       ATOM   1468   C   PHE   179   −3.414   15.107   25.568   1.00   0.63   1SG   1469       ATOM   1469   O   PHE   179   −4.077   14.077   25.483   1.00   0.63   1SG   1470       ATOM   1470   N   PHE   180   −2.280   15.293   24.865   1.00   0.88   1SG   1471       ATOM   1471   CA   PHE   180   −1.767   14.388   23.874   1.00   0.88   1SG   1472       ATOM   1472   CB   PHE   180   −0.948   13.212   24.427   1.00   0.88   1SG   1473       ATOM   1473   CG   PHE   180   0.219   13.927   25.002   1.00   0.88   1SG   1474       ATOM   1474   CD1   PHE   180   1.081   14.613   24.175   1.00   0.88   1SG   1475       ATOM   1475   CD2   PHE   180   0.452   13.910   26.355   1.00   0.88   1SG   1476       ATOM   1476   CE1   PHE   180   2.155   15.292   24.695   1.00   0.88   1SG   1477       ATOM   1477   CE2   PHE   180   1.526   14.584   26.878   1.00   0.88   1SG   1478       ATOM   1478   CZ   PHE   180   2.372   15.280   26.051   1.00   0.88   1SG   1479       ATOM   1479   C   PHE   180   −2.841   13.940   22.936   1.00   0.88   1SG   1480       ATOM   1480   O   PHE   180   −3.949   14.464   22.958   1.00   0.88   1SG   1481       ATOM   1481   N   THR   181   −2.530   12.973   22.054   1.00   0.90   1SG   1482       ATOM   1482   CA   THR   181   −3.475   12.617   21.036   1.00   0.90   1SG   1483       ATOM   1483   CB   THR   181   −3.041   13.113   19.689   1.00   0.90   1SG   1484       ATOM   1484   OG1   THR   181   −4.099   13.022   18.750   1.00   0.90   1SG   1485       ATOM   1485   CG2   THR   181   −1.844   12.268   19.230   1.00   0.90   1SG   1486       ATOM   1486   C   THR   181   −3.585   11.120   20.973   1.00   0.90   1SG   1487       ATOM   1487   O   THR   181   −3.224   10.420   21.915   1.00   0.90   1SG   1488       ATOM   1488   N   GLY   182   −4.106   10.600   19.841   1.00   0.78   1SG   1489       ATOM   1489   CA   GLY   182   −4.346   9.202   19.628   1.00   0.78   1SG   1490       ATOM   1490   C   GLY   182   −5.813   9.137   19.426   1.00   0.78   1SG   1491       ATOM   1491   O   GLY   182   −6.291   8.597   18.432   1.00   0.78   1SG   1492       ATOM   1492   N   PHE   183   −6.557   9.647   20.424   1.00   0.82   1SG   1493       ATOM   1493   CA   PHE   183   −7.956   9.925   20.320   1.00   0.82   1SG   1494       ATOM   1494   CB   PHE   183   −8.464   10.186   18.895   1.00   0.82   1SG   1495       ATOM   1495   CG   PHE   183   −7.724   11.341   18.311   1.00   0.82   1SG   1496       ATOM   1496   CD1   PHE   183   −8.079   12.631   18.619   1.00   0.82   1SG   1497       ATOM   1497   CD2   PHE   183   −6.676   11.140   17.441   1.00   0.82   1SG   1498       ATOM   1498   CE1   PHE   183   −7.405   13.695   18.070   1.00   0.82   1SG   1499       ATOM   1499   CE2   PHE   183   −5.998   12.199   16.886   1.00   0.82   1SG   1500       ATOM   1500   CZ   PHE   183   −6.362   13.484   17.203   1.00   0.82   1SG   1501       ATOM   1501   C   PHE   183   −8.803   8.852   20.920   1.00   0.82   1SG   1502       ATOM   1502   O   PHE   183   −8.356   7.750   21.219   1.00   0.82   1SG   1503       ATOM   1503   N   LEU   184   −10.079   9.223   21.119   1.00   0.90   1SG   1504       ATOM   1504   CA   LEU   184   −11.233   8.501   21.572   1.00   0.90   1SG   1505       ATOM   1505   CB   LEU   184   −11.079   7.283   22.501   1.00   0.90   1SG   1506       ATOM   1506   CG   LEU   184   −11.203   5.931   21.760   1.00   0.90   1SG   1507       ATOM   1507   CD2   LEU   184   −11.612   4.809   22.724   1.00   0.90   1SG   1508       ATOM   1508   CD1   LEU   184   −9.996   5.589   20.881   1.00   0.90   1SG   1509       ATOM   1509   C   LEU   184   −12.119   9.489   22.212   1.00   0.90   1SG   1510       ATOM   1510   O   LEU   184   −11.667   10.370   22.942   1.00   0.90   1SG   1511       ATOM   1511   N   LYS   185   −13.426   9.332   21.962   1.00   0.92   1SG   1512       ATOM   1512   CA   LYS   185   −14.363   10.310   22.401   1.00   0.92   1SG   1513       ATOM   1513   CB   LYS   185   −14.828   11.187   21.243   1.00   0.92   1SG   1514       ATOM   1514   CG   LYS   185   −15.394   10.383   20.073   1.00   0.92   1SG   1515       ATOM   1515   CD   LYS   185   −16.115   11.248   19.042   1.00   0.92   1SG   1516       ATOM   1516   CE   LYS   185   −17.631   11.270   19.227   1.00   0.92   1SG   1517       ATOM   1517   NZ   LYS   185   −18.202   9.996   18.740   1.00   0.92   1SG   1518       ATOM   1518   C   LYS   185   −15.613   9.626   22.795   1.00   0.92   1SG   1519       ATOM   1519   O   LYS   185   −16.041   8.681   22.135   1.00   0.92   1SG   1520       ATOM   1520   N   LEU   186   −16.253   10.137   23.860   1.00   0.79   1SG   1521       ATOM   1521   CA   LEU   186   −17.534   9.635   24.239   1.00   0.79   1SG   1522       ATOM   1522   CB   LEU   186   −17.716   9.597   25.767   1.00   0.79   1SG   1523       ATOM   1523   CG   LEU   186   −18.781   8.602   26.262   1.00   0.79   1SG   1524       ATOM   1524   CD2   LEU   186   −18.325   7.148   26.055   1.00   0.79   1SG   1525       ATOM   1525   CD1   LEU   186   −20.159   8.896   25.661   1.00   0.79   1SG   1526       ATOM   1526   C   LEU   186   −18.434   10.687   23.671   1.00   0.79   1SG   1527       ATOM   1527   O   LEU   186   −18.028   11.840   23.593   1.00   0.79   1SG   1528       ATOM   1528   N   ASN   187   −19.666   10.354   23.256   1.00   0.55   1SG   1529       ATOM   1529   CA   ASN   187   −20.495   11.325   22.590   1.00   0.55   1SG   1530       ATOM   1530   CB   ASN   187   −21.888   10.770   22.247   1.00   0.55   1SG   1531       ATOM   1531   CG   ASN   187   −22.594   11.738   21.303   1.00   0.55   1SG   1532       ATOM   1532   OD1   ASN   187   −22.142   12.857   21.067   1.00   0.55   1SG   1533       ATOM   1533   ND2   ASN   187   −23.753   11.297   20.743   1.00   0.55   1SG   1534       ATOM   1534   C   ASN   187   −20.686   12.518   23.475   1.00   0.55   1SG   1535       ATOM   1535   O   ASN   187   −20.703   13.652   23.000   1.00   0.55   1SG   1536       ATOM   1536   N   GLU   188   −20.813   12.305   24.794   1.00   0.49   1SG   1537       ATOM   1537   CA   GLU   188   −21.098   13.396   25.681   1.00   0.49   1SG   1538       ATOM   1538   CB   GLU   188   −21.293   12.962   27.142   1.00   0.49   1SG   1539       ATOM   1539   CG   GLU   188   −22.693   12.409   27.419   1.00   0.49   1SG   1540       ATOM   1540   CD   GLU   188   −22.873   11.127   26.623   1.00   0.49   1SG   1541       ATOM   1541   OE1   GLU   188   −22.225   10.112   26.987   1.00   0.49   1SG   1542       ATOM   1542   OE2   GLU   188   −23.660   11.146   25.638   1.00   0.49   1SG   1543       ATOM   1543   C   GLU   188   −20.022   14.437   25.648   1.00   0.49   1SG   1544       ATOM   1544   O   GLU   188   −20.329   15.625   25.737   1.00   0.49   1SG   1545       ATOM   1545   N   PHE   189   −18.740   14.049   25.515   1.00   0.52   1SG   1546       ATOM   1546   CA   PHE   189   −17.717   15.055   25.588   1.00   0.52   1SG   1547       ATOM   1547   CB   PHE   189   −16.276   14.513   25.498   1.00   0.52   1SG   1548       ATOM   1548   CG   PHE   189   −15.390   15.678   25.782   1.00   0.52   1SG   1549       ATOM   1549   CD1   PHE   189   −15.048   16.566   24.788   1.00   0.52   1SG   1550       ATOM   1550   CD2   PHE   189   −14.906   15.886   27.052   1.00   0.52   1SG   1551       ATOM   1551   CE1   PHE   189   −14.243   17.645   25.052   1.00   0.52   1SG   1552       ATOM   1552   CE2   PHE   189   −14.097   16.966   27.320   1.00   0.52   1SG   1553       ATOM   1553   CZ   PHE   189   −13.764   17.850   26.322   1.00   0.52   1SG   1554       ATOM   1554   C   PHE   189   −17.923   16.057   24.491   1.00   0.52   1SG   1555       ATOM   1555   O   PHE   189   −17.761   17.258   24.703   1.00   0.52   1SG   1556       ATOM   1556   N   PRO   190   −18.285   15.610   23.327   1.00   0.57   1SG   1557       ATOM   1557   CA   PRO   190   −18.525   16.539   22.271   1.00   0.57   1SG   1558       ATOM   1558   CD   PRO   190   −17.586   14.473   22.773   1.00   0.57   1SG   1559       ATOM   1559   CB   PRO   190   −18.705   15.685   21.016   1.00   0.57   1SG   1560       ATOM   1560   CG   PRO   190   −18.283   14.263   21.428   1.00   0.57   1SG   1561       ATOM   1561   C   PRO   190   −19.657   17.459   22.571   1.00   0.57   1SG   1562       ATOM   1562   O   PRO   190   −19.821   18.438   21.847   1.00   0.57   1SG   1563       ATOM   1563   N   ILE   191   −20.440   17.193   23.628   1.00   0.63   1SG   1564       ATOM   1564   CA   ILE   191   −21.536   18.067   23.928   1.00   0.63   1SG   1565       ATOM   1565   CB   ILE   191   −22.279   17.703   25.181   1.00   0.63   1SG   1566       ATOM   1566   CG2   ILE   191   −21.392   18.069   26.384   1.00   0.63   1SG   1567       ATOM   1567   CG1   ILE   191   −23.642   18.416   25.207   1.00   0.63   1SG   1568       ATOM   1568   CD1   ILE   191   −24.600   17.946   24.113   1.00   0.63   1SG   1569       ATOM   1569   C   ILE   191   −20.953   19.430   24.141   1.00   0.63   1SG   1570       ATOM   1570   O   ILE   191   −21.613   20.440   23.917   1.00   0.63   1SG   1571       ATOM   1571   N   ARG   192   −19.687   19.473   24.598   1.00   0.68   1SG   1572       ATOM   1572   CA   ARG   192   −18.936   20.666   24.884   1.00   0.68   1SG   1573       ATOM   1573   CB   ARG   192   −17.570   20.379   25.532   1.00   0.68   1SG   1574       ATOM   1574   CG   ARG   192   −17.676   19.965   27.001   1.00   0.68   1SG   1575       ATOM   1575   CD   ARG   192   −16.328   19.686   27.667   1.00   0.68   1SG   1576       ATOM   1576   NE   ARG   192   −16.580   19.540   29.128   1.00   0.68   1SG   1577       ATOM   1577   CZ   ARG   192   −16.533   20.643   29.932   1.00   0.68   1SG   1578       ATOM   1578   NH1   ARG   192   −16.242   21.864   29.395   1.00   0.68   1SG   1579       ATOM   1579   NH2   ARG   192   −16.776   20.525   31.270   1.00   0.68   1SG   1580       ATOM   1580   C   ARG   192   −18.682   21.446   23.625   1.00   0.68   1SG   1581       ATOM   1581   O   ARG   192   −18.349   22.628   23.679   1.00   0.68   1SG   1582       ATOM   1582   N   GLN   193   −18.843   20.791   22.460   1.00   0.91   1SG   1583       ATOM   1583   CA   GLN   193   −18.521   21.281   21.143   1.00   0.91   1SG   1584       ATOM   1584   CB   GLN   193   −19.005   20.337   20.047   1.00   0.91   1SG   1585       ATOM   1585   CG   GLN   193   −18.597   20.768   18.641   1.00   0.91   1SG   1586       ATOM   1586   CD   GLN   193   −17.124   20.430   18.493   1.00   0.91   1SG   1587       ATOM   1587   OE1   GLN   193   −16.449   20.113   19.471   1.00   0.91   1SG   1588       ATOM   1588   NE2   GLN   193   −16.620   20.472   17.233   1.00   0.91   1SG   1589       ATOM   1589   C   GLN   193   −19.101   22.617   20.750   1.00   0.91   1SG   1590       ATOM   1590   O   GLN   193   −18.324   23.353   20.143   1.00   0.91   1SG   1591       ATOM   1591   N   PRO   194   −20.354   22.999   20.984   1.00   1.01   1SG   1592       ATOM   1592   CA   PRO   194   −20.904   24.239   20.468   1.00   1.01   1SG   1593       ATOM   1593   CD   PRO   194   −21.078   22.588   22.176   1.00   1.01   1SG   1594       ATOM   1594   CB   PRO   194   −22.218   24.474   21.209   1.00   1.01   1SG   1595       ATOM   1595   CG   PRO   194   −22.003   23.756   22.545   1.00   1.01   1SG   1596       ATOM   1596   C   PRO   194   −20.009   25.430   20.580   1.00   1.01   1SG   1597       ATOM   1597   O   PRO   194   −19.081   25.416   21.387   1.00   1.01   1SG   1598       ATOM   1598   N   PHE   195   −20.286   26.468   19.764   1.00   0.79   1SG   1599       ATOM   1599   CA   PHE   195   −19.461   27.637   19.685   1.00   0.79   1SG   1600       ATOM   1600   CB   PHE   195   −19.816   28.497   18.454   1.00   0.79   1SG   1601       ATOM   1601   CG   PHE   195   −18.783   29.556   18.251   1.00   0.79   1SG   1602       ATOM   1602   CD1   PHE   195   −17.527   29.221   17.799   1.00   0.79   1SG   1603       ATOM   1603   CD2   PHE   195   −19.076   30.883   18.471   1.00   0.79   1SG   1604       ATOM   1604   CE1   PHE   195   −16.571   30.189   17.600   1.00   0.79   1SG   1605       ATOM   1605   CE2   PHE   195   −18.124   31.855   18.274   1.00   0.79   1SG   1606       ATOM   1606   CZ   PHE   195   −16.867   31.509   17.841   1.00   0.79   1SG   1607       ATOM   1607   C   PHE   195   −19.631   28.460   20.924   1.00   0.79   1SG   1608       ATOM   1608   O   PHE   195   −19.565   29.686   20.882   1.00   0.79   1SG   1609       ATOM   1609   N   SER   196   −19.853   27.809   22.078   1.00   0.60   1SG   1610       ATOM   1610   CA   SER   196   −19.879   28.551   23.295   1.00   0.60   1SG   1611       ATOM   1611   CB   SER   196   −20.204   27.680   24.520   1.00   0.60   1SG   1612       ATOM   1612   OG   SER   196   −20.216   28.476   25.696   1.00   0.60   1SG   1613       ATOM   1613   C   SER   196   −18.477   29.029   23.434   1.00   0.60   1SG   1614       ATOM   1614   O   SER   196   −18.223   30.200   23.710   1.00   0.60   1SG   1615       ATOM   1615   N   LYS   197   −17.526   28.104   23.213   1.00   0.48   1SG   1616       ATOM   1616   CA   LYS   197   −16.144   28.462   23.266   1.00   0.48   1SG   1617       ATOM   1617   CB   LYS   197   −15.492   28.164   24.626   1.00   0.48   1SG   1618       ATOM   1618   CG   LYS   197   −14.105   28.791   24.786   1.00   0.48   1SG   1619       ATOM   1619   CD   LYS   197   −13.606   28.823   26.231   1.00   0.48   1SG   1620       ATOM   1620   CE   LYS   197   −12.226   29.465   26.391   1.00   0.48   1SG   1621       ATOM   1621   NZ   LYS   197   −11.838   29.490   27.819   1.00   0.48   1SG   1622       ATOM   1622   C   LYS   197   −15.449   27.638   22.233   1.00   0.48   1SG   1623       ATOM   1623   O   LYS   197   −14.224   27.536   22.222   1.00   0.48   1SG   1624       ATOM   1624   N   TRP   198   −16.231   27.036   21.318   1.00   0.45   1SG   1625       ATOM   1625   CA   TRP   198   −15.660   26.210   20.299   1.00   0.45   1SG   1626       ATOM   1626   CB   TRP   198   −16.716   25.512   19.424   1.00   0.45   1SG   1627       ATOM   1627   CG   TRP   198   −16.127   24.689   18.310   1.00   0.45   1SG   1628       ATOM   1628   CD2   TRP   198   −15.353   23.507   18.537   1.00   0.45   1SG   1629       ATOM   1629   CD1   TRP   198   −16.134   24.896   16.961   1.00   0.45   1SG   1630       ATOM   1630   NE1   TRP   198   −15.425   23.901   16.332   1.00   0.45   1SG   1631       ATOM   1631   CE2   TRP   198   −14.932   23.042   17.292   1.00   0.45   1SG   1632       ATOM   1632   CE3   TRP   198   −15.015   22.867   19.694   1.00   0.45   1SG   1633       ATOM   1633   CZ2   TRP   198   −14.162   21.922   17.185   1.00   0.45   1SG   1634       ATOM   1634   CZ3   TRP   198   −14.244   21.737   19.582   1.00   0.45   1SG   1635       ATOM   1635   CH2   TRP   198   −13.826   21.273   18.352   1.00   0.45   1SG   1636       ATOM   1636   C   TRP   198   −14.810   27.070   19.428   1.00   0.45   1SG   1637       ATOM   1637   O   TRP   198   −15.167   28.201   19.106   1.00   0.45   1SG   1638       ATOM   1638   N   PHE   199   −13.636   26.545   19.029   1.00   0.56   1SG   1639       ATOM   1639   CA   PHE   199   −12.766   27.327   18.211   1.00   0.56   1SG   1640       ATOM   1640   CB   PHE   199   −11.353   26.744   18.069   1.00   0.56   1SG   1641       ATOM   1641   CG   PHE   199   −11.434   25.405   17.416   1.00   0.56   1SG   1642       ATOM   1642   CD1   PHE   199   −11.531   25.276   16.048   1.00   0.56   1SG   1643       ATOM   1643   CD2   PHE   199   −11.402   24.266   18.184   1.00   0.56   1SG   1644       ATOM   1644   CE1   PHE   199   −11.594   24.040   15.453   1.00   0.56   1SG   1645       ATOM   1645   CE2   PHE   199   −11.464   23.028   17.593   1.00   0.56   1SG   1646       ATOM   1646   CZ   PHE   199   −11.560   22.909   16.228   1.00   0.56   1SG   1647       ATOM   1647   C   PHE   199   −13.379   27.427   16.861   1.00   0.56   1SG   1648       ATOM   1648   O   PHE   199   −13.975   26.478   16.355   1.00   0.56   1SG   1649       ATOM   1649   N   VAL   200   −13.253   28.612   16.242   1.00   0.61   1SG   1650       ATOM   1650   CA   VAL   200   −13.833   28.818   14.954   1.00   0.61   1SG   1651       ATOM   1651   CB   VAL   200   −14.464   30.178   14.819   1.00   0.61   1SG   1652       ATOM   1652   CG1   VAL   200   −13.346   31.231   14.759   1.00   0.61   1SG   1653       ATOM   1653   CG2   VAL   200   −15.428   30.187   13.619   1.00   0.61   1SG   1654       ATOM   1654   C   VAL   200   −12.712   28.706   13.974   1.00   0.61   1SG   1655       ATOM   1655   O   VAL   200   −11.675   28.114   14.268   1.00   0.61   1SG   1656       ATOM   1656   N   SER   201   −12.902   29.269   12.770   1.00   0.53   1SG   1657       ATOM   1657   CA   SER   201   −11.891   29.224   11.761   1.00   0.53   1SG   1658       ATOM   1658   CB   SER   201   −12.293   29.981   10.484   1.00   0.53   1SG   1659       ATOM   1659   OG   SER   201   −13.417   29.358   9.879   1.00   0.53   1SG   1660       ATOM   1660   C   SER   201   −10.700   29.909   12.337   1.00   0.53   1SG   1661       ATOM   1661   O   SER   201   −9.561   29.632   11.966   1.00   0.53   1SG   1662       ATOM   1662   N   LYS   202   −10.954   30.816   13.294   1.00   0.41   1SG   1663       ATOM   1663   CA   LYS   202   −9.916   31.594   13.894   1.00   0.41   1SG   1664       ATOM   1664   CB   LYS   202   −10.439   32.575   14.957   1.00   0.41   1SG   1665       ATOM   1665   CG   LYS   202   −11.314   33.693   14.385   1.00   0.41   1SG   1666       ATOM   1666   CD   LYS   202   −12.075   34.482   15.454   1.00   0.41   1SG   1667       ATOM   1667   CE   LYS   202   −12.951   35.603   14.887   1.00   0.41   1SG   1668       ATOM   1668   NZ   LYS   202   −14.161   35.030   14.257   1.00   0.41   1SG   1669       ATOM   1669   C   LYS   202   −8.941   30.686   14.568   1.00   0.41   1SG   1670       ATOM   1670   O   LYS   202   −7.743   30.958   14.532   1.00   0.41   1SG   1671       ATOM   1671   N   SER   203   −9.450   29.590   15.177   1.00   0.49   1SG   1672       ATOM   1672   CA   SER   203   −8.716   28.629   15.965   1.00   0.49   1SG   1673       ATOM   1673   CB   SER   203   −9.342   27.233   15.976   1.00   0.49   1SG   1674       ATOM   1674   OG   SER   203   −9.310   26.673   14.671   1.00   0.49   1SG   1675       ATOM   1675   C   SER   203   −7.322   28.453   15.481   1.00   0.49   1SG   1676       ATOM   1676   O   SER   203   −7.076   28.249   14.294   1.00   0.49   1SG   1677       ATOM   1677   N   GLU   204   −6.368   28.538   16.423   1.00   0.73   1SG   1678       ATOM   1678   CA   GLU   204   −4.988   28.409   16.079   1.00   0.73   1SG   1679       ATOM   1679   CB   GLU   204   −4.033   28.800   17.219   1.00   0.73   1SG   1680       ATOM   1680   CG   GLU   204   −4.215   27.953   18.481   1.00   0.73   1SG   1681       ATOM   1681   CD   GLU   204   −3.214   28.433   19.522   1.00   0.73   1SG   1682       ATOM   1682   OE1   GLU   204   −2.438   29.374   19.207   1.00   0.73   1SG   1683       ATOM   1683   OE2   GLU   204   −3.214   27.865   20.647   1.00   0.73   1SG   1684       ATOM   1684   C   GLU   204   −4.738   26.980   15.751   1.00   0.73   1SG   1685       ATOM   1685   O   GLU   204   −5.662   26.209   15.493   1.00   0.73   1SG   1686       ATOM   1686   N   TYR   205   −3.447   26.603   15.740   1.00   0.73   1SG   1687       ATOM   1687   CA   TYR   205   −3.050   25.270   15.415   1.00   0.73   1SG   1688       ATOM   1688   CB   TYR   205   −1.513   25.139   15.355   1.00   0.73   1SG   1689       ATOM   1689   CG   TYR   205   −1.113   23.744   15.023   1.00   0.73   1SG   1690       ATOM   1690   CD1   TYR   205   −1.024   23.335   13.710   1.00   0.73   1SG   1691       ATOM   1691   CD2   TYR   205   −0.814   22.849   16.022   1.00   0.73   1SG   1692       ATOM   1692   CE1   TYR   205   −0.645   22.048   13.404   1.00   0.73   1SG   1693       ATOM   1693   CE2   TYR   205   −0.437   21.564   15.723   1.00   0.73   1SG   1694       ATOM   1694   CZ   TYR   205   −0.352   21.162   14.411   1.00   0.73   1SG   1695       ATOM   1695   OH   TYR   205   0.036   19.842   14.098   1.00   0.73   1SG   1696       ATOM   1696   C   TYR   205   −3.623   24.349   16.456   1.00   0.73   1SG   1697       ATOM   1697   O   TYR   205   −4.155   23.294   16.111   1.00   0.73   1SG   1698       ATOM   1698   N   PRO   206   −3.548   24.697   17.714   1.00   0.57   1SG   1699       ATOM   1699   CA   PRO   206   −4.109   23.814   18.699   1.00   0.57   1SG   1700       ATOM   1700   CD   PRO   206   −2.379   25.394   18.229   1.00   0.57   1SG   1701       ATOM   1701   CB   PRO   206   −3.256   23.966   19.963   1.00   0.57   1SG   1702       ATOM   1702   CG   PRO   206   −2.487   25.281   19.755   1.00   0.57   1SG   1703       ATOM   1703   C   PRO   206   −5.534   24.174   18.943   1.00   0.57   1SG   1704       ATOM   1704   O   PRO   206   −5.929   25.287   18.600   1.00   0.57   1SG   1705       ATOM   1705   N   TRP   207   −6.334   23.252   19.514   1.00   0.68   1SG   1706       ATOM   1706   CA   TRP   207   −7.677   23.639   19.810   1.00   0.68   1SG   1707       ATOM   1707   CB   TRP   207   −8.692   23.244   18.721   1.00   0.68   1SG   1708       ATOM   1708   CG   TRP   207   −8.882   21.772   18.457   1.00   0.68   1SG   1709       ATOM   1709   CD2   TRP   207   −9.925   20.979   19.043   1.00   0.68   1SG   1710       ATOM   1710   CD1   TRP   207   −8.196   20.947   17.619   1.00   0.68   1SG   1711       ATOM   1711   NE1   TRP   207   −8.738   19.685   17.654   1.00   0.68   1SG   1712       ATOM   1712   CE2   TRP   207   −9.806   19.692   18.522   1.00   0.68   1SG   1713       ATOM   1713   CE3   TRP   207   −10.909   21.303   19.929   1.00   0.68   1SG   1714       ATOM   1714   CZ2   TRP   207   −10.674   18.702   18.884   1.00   0.68   1SG   1715       ATOM   1715   CZ3   TRP   207   −11.776   20.300   20.300   1.00   0.68   1SG   1716       ATOM   1716   CH2   TRP   207   −11.662   19.025   19.788   1.00   0.68   1SG   1717       ATOM   1717   C   TRP   207   −8.092   23.031   21.117   1.00   0.68   1SG   1718       ATOM   1718   O   TRP   207   −9.218   23.250   21.558   1.00   0.68   1SG   1719       ATOM   1719   N   ASP   208   −7.204   22.268   21.793   1.00   1.09   1SG   1720       ATOM   1720   CA   ASP   208   −7.615   21.711   23.056   1.00   1.09   1SG   1721       ATOM   1721   CB   ASP   208   −8.097   20.256   22.988   1.00   1.09   1SG   1722       ATOM   1722   CG   ASP   208   −9.501   20.197   22.424   1.00   1.09   1SG   1723       ATOM   1723   OD1   ASP   208   −10.265   21.184   22.594   1.00   1.09   1SG   1724       ATOM   1724   OD2   ASP   208   −9.828   19.141   21.825   1.00   1.09   1SG   1725       ATOM   1725   C   ASP   208   −6.462   21.659   24.009   1.00   1.09   1SG   1726       ATOM   1726   O   ASP   208   −5.497   20.937   23.766   1.00   1.09   1SG   1727       ATOM   1727   N   ARG   209   −6.539   22.424   25.122   1.00   1.08   1SG   1728       ATOM   1728   CA   ARG   209   −5.529   22.352   26.142   1.00   1.08   1SG   1729       ATOM   1729   CB   ARG   209   −4.236   23.107   25.777   1.00   1.08   1SG   1730       ATOM   1730   CG   ARG   209   −3.430   22.509   24.624   1.00   1.08   1SG   1731       ATOM   1731   CD   ARG   209   −2.666   21.238   25.000   1.00   1.08   1SG   1732       ATOM   1732   NE   ARG   209   −1.649   21.612   26.023   1.00   1.08   1SG   1733       ATOM   1733   CZ   ARG   209   −1.981   21.614   27.347   1.00   1.08   1SG   1734       ATOM   1734   NH1   ARG   209   −3.242   21.263   27.736   1.00   1.08   1SG   1735       ATOM   1735   NH2   ARG   209   −1.050   21.962   28.282   1.00   1.08   1SG   1736       ATOM   1736   C   ARG   209   −6.045   23.067   27.354   1.00   1.08   1SG   1737       ATOM   1737   O   ARG   209   −5.334   23.194   28.349   1.00   1.08   1SG   1738       ATOM   1738   N   TYR   210   −7.312   23.520   27.328   1.00   0.72   1SG   1739       ATOM   1739   CA   TYR   210   −7.780   24.330   28.417   1.00   0.72   1SG   1740       ATOM   1740   CB   TYR   210   −9.029   25.161   28.080   1.00   0.72   1SG   1741       ATOM   1741   CG   TYR   210   −8.606   26.184   27.084   1.00   0.72   1SG   1742       ATOM   1742   CD1   TYR   210   −8.530   25.873   25.746   1.00   0.72   1SG   1743       ATOM   1743   CD2   TYR   210   −8.280   27.455   27.494   1.00   0.72   1SG   1744       ATOM   1744   CE1   TYR   210   −8.137   26.820   24.830   1.00   0.72   1SG   1745       ATOM   1745   CE2   TYR   210   −7.885   28.406   26.583   1.00   0.72   1SG   1746       ATOM   1746   CZ   TYR   210   −7.814   28.088   25.248   1.00   0.72   1SG   1747       ATOM   1747   OH   TYR   210   −7.409   29.062   24.311   1.00   0.72   1SG   1748       ATOM   1748   C   TYR   210   −8.095   23.495   29.611   1.00   0.72   1SG   1749       ATOM   1749   O   TYR   210   −8.714   22.435   29.537   1.00   0.72   1SG   1750       ATOM   1750   N   PRO   211   −7.619   23.986   30.722   1.00   0.56   1SG   1751       ATOM   1751   CA   PRO   211   −7.904   23.356   31.976   1.00   0.56   1SG   1752       ATOM   1752   CD   PRO   211   −6.327   24.654   30.733   1.00   0.56   1SG   1753       ATOM   1753   CB   PRO   211   −6.904   23.928   32.977   1.00   0.56   1SG   1754       ATOM   1754   CG   PRO   211   −5.704   24.324   32.099   1.00   0.56   1SG   1755       ATOM   1755   C   PRO   211   −9.333   23.562   32.360   1.00   0.56   1SG   1756       ATOM   1756   O   PRO   211   −9.879   22.693   33.038   1.00   0.56   1SG   1757       ATOM   1757   N   PRO   212   −9.951   24.652   31.994   1.00   0.47   1SG   1758       ATOM   1758   CA   PRO   212   −11.335   24.783   32.336   1.00   0.47   1SG   1759       ATOM   1759   CD   PRO   212   −9.279   25.943   31.981   1.00   0.47   1SG   1760       ATOM   1760   CB   PRO   212   −11.695   26.240   32.060   1.00   0.47   1SG   1761       ATOM   1761   CG   PRO   212   −10.368   26.980   32.309   1.00   0.47   1SG   1762       ATOM   1762   C   PRO   212   −12.115   23.769   31.575   1.00   0.47   1SG   1763       ATOM   1763   O   PRO   212   −13.165   23.341   32.052   1.00   0.47   1SG   1764       ATOM   1764   N   PHE   213   −11.646   23.416   30.364   1.00   0.48   1SG   1765       ATOM   1765   CA   PHE   213   −12.296   22.398   29.598   1.00   0.48   1SG   1766       ATOM   1766   CB   PHE   213   −11.885   22.399   28.117   1.00   0.48   1SG   1767       ATOM   1767   CG   PHE   213   −12.544   23.589   27.508   1.00   0.48   1SG   1768       ATOM   1768   CD1   PHE   213   −13.856   23.517   27.097   1.00   0.48   1SG   1769       ATOM   1769   CD2   PHE   213   −11.862   24.774   27.349   1.00   0.48   1SG   1770       ATOM   1770   CE1   PHE   213   −14.480   24.606   26.536   1.00   0.48   1SG   1771       ATOM   1771   CE2   PHE   213   −12.481   25.866   26.788   1.00   0.48   1SG   1772       ATOM   1772   CZ   PHE   213   −13.791   25.784   26.380   1.00   0.48   1SG   1773       ATOM   1773   C   PHE   213   −11.994   21.055   30.186   1.00   0.48   1SG   1774       ATOM   1774   O   PHE   213   −12.887   20.222   30.325   1.00   0.48   1SG   1775       ATOM   1775   N   CYS   214   −10.719   20.809   30.559   1.00   0.54   1SG   1776       ATOM   1776   CA   CYS   214   −10.368   19.512   31.066   1.00   0.54   1SG   1777       ATOM   1777   CB   CYS   214   −8.856   19.308   31.285   1.00   0.54   1SG   1778       ATOM   1778   SG   CYS   214   −8.163   20.321   32.622   1.00   0.54   1SG   1779       ATOM   1779   C   CYS   214   −11.073   19.289   32.364   1.00   0.54   1SG   1780       ATOM   1780   O   CYS   214   −11.693   18.251   32.570   1.00   0.54   1SG   1781       ATOM   1781   N   SER   215   −11.040   20.278   33.269   1.00   0.41   1SG   1782       ATOM   1782   CA   SER   215   −11.714   20.132   34.526   1.00   0.41   1SG   1783       ATOM   1783   CB   SER   215   −13.217   19.832   34.357   1.00   0.41   1SG   1784       ATOM   1784   OG   SER   215   −13.858   19.742   35.622   1.00   0.41   1SG   1785       ATOM   1785   C   SER   215   −11.078   19.035   35.337   1.00   0.41   1SG   1786       ATOM   1786   O   SER   215   −11.740   18.373   36.135   1.00   0.41   1SG   1787       ATOM   1787   N   GLY   216   −9.766   18.796   35.148   1.00   0.40   1SG   1788       ATOM   1788   CA   GLY   216   −9.059   17.893   36.015   1.00   0.40   1SG   1789       ATOM   1789   C   GLY   216   −9.270   16.460   35.633   1.00   0.40   1SG   1790       ATOM   1790   O   GLY   216   −8.778   15.563   36.315   1.00   0.40   1SG   1791       ATOM   1791   N   THR   217   −10.004   16.184   34.543   1.00   0.60   1SG   1792       ATOM   1792   CA   THR   217   −10.189   14.812   34.164   1.00   0.60   1SG   1793       ATOM   1793   CB   THR   217   −11.394   14.608   33.282   1.00   0.60   1SG   1794       ATOM   1794   OG1   THR   217   −11.469   13.268   32.823   1.00   0.60   1SG   1795       ATOM   1795   CG2   THR   217   −11.365   15.592   32.111   1.00   0.60   1SG   1796       ATOM   1796   C   THR   217   −8.938   14.329   33.497   1.00   0.60   1SG   1797       ATOM   1797   O   THR   217   −8.077   15.128   33.129   1.00   0.60   1SG   1798       ATOM   1798   N   GLY   218   −8.795   12.990   33.331   1.00   0.81   1SG   1799       ATOM   1799   CA   GLY   218   −7.587   12.483   32.730   1.00   0.81   1SG   1800       ATOM   1800   C   GLY   218   −7.851   11.189   32.012   1.00   0.81   1SG   1801       ATOM   1801   O   GLY   218   −8.984   10.715   31.946   1.00   0.81   1SG   1802       ATOM   1802   N   TYR   219   −6.783   10.606   31.411   1.00   1.03   1SG   1803       ATOM   1803   CA   TYR   219   −6.912   9.356   30.713   1.00   1.03   1SG   1804       ATOM   1804   CB   TYR   219   −6.975   9.461   29.174   1.00   1.03   1SG   1805       ATOM   1805   CG   TYR   219   −7.641   8.200   28.718   1.00   1.03   1SG   1806       ATOM   1806   CD1   TYR   219   −8.978   8.013   28.989   1.00   1.03   1SG   1807       ATOM   1807   CD2   TYR   219   −6.973   7.224   28.013   1.00   1.03   1SG   1808       ATOM   1808   CE1   TYR   219   −9.635   6.870   28.598   1.00   1.03   1SG   1809       ATOM   1809   CE2   TYR   219   −7.624   6.077   27.618   1.00   1.03   1SG   1810       ATOM   1810   CZ   TYR   219   −8.956   5.896   27.910   1.00   1.03   1SG   1811       ATOM   1811   OH   TYR   219   −9.624   4.720   27.505   1.00   1.03   1SG   1812       ATOM   1812   C   TYR   219   −5.740   8.492   31.121   1.00   1.03   1SG   1813       ATOM   1813   O   TYR   219   −5.057   8.803   32.095   1.00   1.03   1SG   1814       ATOM   1814   N   VAL   220   −5.464   7.388   30.382   1.00   1.04   1SG   1815       ATOM   1815   CA   VAL   220   −4.508   6.392   30.818   1.00   1.04   1SG   1816       ATOM   1816   CB   VAL   220   −5.147   5.045   31.011   1.00   1.04   1SG   1817       ATOM   1817   CG1   VAL   220   −6.244   5.185   32.085   1.00   1.04   1SG   1818       ATOM   1818   CG2   VAL   220   −5.671   4.538   29.655   1.00   1.04   1SG   1819       ATOM   1819   C   VAL   220   −3.359   6.211   29.845   1.00   1.04   1SG   1820       ATOM   1820   O   VAL   220   −2.883   7.173   29.247   1.00   1.04   1SG   1821       ATOM   1821   N   PHE   221   −2.874   4.941   29.717   1.00   0.89   1SG   1822       ATOM   1822   CA   PHE   221   −1.784   4.420   28.912   1.00   0.89   1SG   1823       ATOM   1823   CB   PHE   221   −2.152   4.261   27.417   1.00   0.89   1SG   1824       ATOM   1824   CG   PHE   221   −2.505   5.627   26.946   1.00   0.89   1SG   1825       ATOM   1825   CD1   PHE   221   −1.531   6.499   26.514   1.00   0.89   1SG   1826       ATOM   1826   CD2   PHE   221   −3.817   6.037   26.952   1.00   0.89   1SG   1827       ATOM   1827   CE1   PHE   221   −1.857   7.761   26.097   1.00   0.89   1SG   1828       ATOM   1828   CE2   PHE   221   −4.140   7.303   26.538   1.00   0.89   1SG   1829       ATOM   1829   CZ   PHE   221   −3.162   8.173   26.124   1.00   0.89   1SG   1830       ATOM   1830   C   PHE   221   −0.575   5.288   29.000   1.00   0.89   1SG   1831       ATOM   1831   O   PHE   221   0.336   5.171   28.184   1.00   0.89   1SG   1832       ATOM   1832   N   SER   222   −0.507   6.171   30.009   1.00   0.69   1SG   1833       ATOM   1833   CA   SER   222   0.669   6.982   30.047   1.00   0.69   1SG   1834       ATOM   1834   CB   SER   222   0.605   8.134   31.062   1.00   0.69   1SG   1835       ATOM   1835   OG   SER   222   1.805   8.893   31.018   1.00   0.69   1SG   1836       ATOM   1836   C   SER   222   1.802   6.087   30.425   1.00   0.69   1SG   1837       ATOM   1837   O   SER   222   1.879   5.601   31.552   1.00   0.69   1SG   1838       ATOM   1838   N   GLY   223   2.713   5.840   29.468   1.00   0.58   1SG   1839       ATOM   1839   CA   GLY   223   3.831   5.010   29.785   1.00   0.58   1SG   1840       ATOM   1840   C   GLY   223   3.731   3.733   29.017   1.00   0.58   1SG   1841       ATOM   1841   O   GLY   223   4.732   3.037   28.856   1.00   0.58   1SG   1842       ATOM   1842   N   ASP   224   2.537   3.375   28.504   1.00   0.57   1SG   1843       ATOM   1843   CA   ASP   224   2.477   2.129   27.796   1.00   0.57   1SG   1844       ATOM   1844   CB   ASP   224   1.057   1.665   27.414   1.00   0.57   1SG   1845       ATOM   1845   CG   ASP   224   0.440   2.587   26.370   1.00   0.57   1SG   1846       ATOM   1846   OD1   ASP   224   0.941   3.727   26.185   1.00   0.57   1SG   1847       ATOM   1847   OD2   ASP   224   −0.558   2.153   25.735   1.00   0.57   1SG   1848       ATOM   1848   C   ASP   224   3.239   2.284   26.526   1.00   0.57   1SG   1849       ATOM   1849   O   ASP   224   3.945   3.268   26.322   1.00   0.57   1SG   1850       ATOM   1850   N   VAL   225   3.143   1.284   25.637   1.00   0.38   1SG   1851       ATOM   1851   CA   VAL   225   3.751   1.457   24.358   1.00   0.38   1SG   1852       ATOM   1852   CB   VAL   225   4.016   0.186   23.605   1.00   0.38   1SG   1853       ATOM   1853   CG1   VAL   225   4.495   0.574   22.195   1.00   0.38   1SG   1854       ATOM   1854   CG2   VAL   225   5.015   −0.681   24.392   1.00   0.38   1SG   1855       ATOM   1855   C   VAL   225   2.724   2.198   23.573   1.00   0.38   1SG   1856       ATOM   1856   O   VAL   225   1.530   1.918   23.685   1.00   0.38   1SG   1857       ATOM   1857   N   ALA   226   3.161   3.185   22.774   1.00   0.19   1SG   1858       ATOM   1858   CA   ALA   226   2.214   3.969   22.043   1.00   0.19   1SG   1859       ATOM   1859   CB   ALA   226   2.845   5.125   21.249   1.00   0.19   1SG   1860       ATOM   1860   C   ALA   226   1.533   3.079   21.068   1.00   0.19   1SG   1861       ATOM   1861   O   ALA   226   2.154   2.231   20.429   1.00   0.19   1SG   1862       ATOM   1862   N   SER   227   0.203   3.224   20.977   1.00   0.25   1SG   1863       ATOM   1863   CA   SER   227   −0.583   2.459   20.066   1.00   0.25   1SG   1864       ATOM   1864   CB   SER   227   −2.071   2.480   20.440   1.00   0.25   1SG   1865       ATOM   1865   OG   SER   227   −2.691   3.654   19.945   1.00   0.25   1SG   1866       ATOM   1866   C   SER   227   −0.405   3.032   18.686   1.00   0.25   1SG   1867       ATOM   1867   O   SER   227   −0.545   2.325   17.689   1.00   0.25   1SG   1868       ATOM   1868   N   GLN   228   −0.103   4.347   18.589   1.00   0.40   1SG   1869       ATOM   1869   CA   GLN   228   −0.038   4.980   17.299   1.00   0.40   1SG   1870       ATOM   1870   CB   GLN   228   −1.067   6.118   17.149   1.00   0.40   1SG   1871       ATOM   1871   CG   GLN   228   −1.178   6.699   15.739   1.00   0.40   1SG   1872       ATOM   1872   CD   GLN   228   −2.233   7.796   15.789   1.00   0.40   1SG   1873       ATOM   1873   OE1   GLN   228   −3.383   7.552   16.153   1.00   0.40   1SG   1874       ATOM   1874   NE2   GLN   228   −1.837   9.043   15.424   1.00   0.40   1SG   1875       ATOM   1875   C   GLN   228   1.332   5.538   17.049   1.00   0.40   1SG   1876       ATOM   1876   O   GLN   228   2.190   5.564   17.929   1.00   0.40   1SG   1877       ATOM   1877   N   VAL   229   1.549   5.989   15.783   1.00   0.64   1SG   1878       ATOM   1878   CA   VAL   229   2.804   6.506   15.297   1.00   0.64   1SG   1879       ATOM   1879   CB   VAL   229   3.249   5.763   14.065   1.00   0.64   1SG   1880       ATOM   1880   CG1   VAL   229   4.585   6.325   13.538   1.00   0.64   1SG   1881       ATOM   1881   CG2   VAL   229   3.300   4.271   14.414   1.00   0.64   1SG   1882       ATOM   1882   C   VAL   229   2.598   7.969   14.948   1.00   0.64   1SG   1883       ATOM   1883   O   VAL   229   1.468   8.436   14.837   1.00   0.64   1SG   1884       ATOM   1884   N   TYR   230   3.717   8.703   14.765   1.00   0.90   1SG   1885       ATOM   1885   CA   TYR   230   3.820   10.133   14.577   1.00   0.90   1SG   1886       ATOM   1886   CB   TYR   230   5.218   10.589   14.124   1.00   0.90   1SG   1887       ATOM   1887   CG   TYR   230   5.413   10.102   12.729   1.00   0.90   1SG   1888       ATOM   1888   CD1   TYR   230   5.783   8.800   12.479   1.00   0.90   1SG   1889       ATOM   1889   CD2   TYR   230   5.225   10.957   11.667   1.00   0.90   1SG   1890       ATOM   1890   CE1   TYR   230   5.962   8.356   11.190   1.00   0.90   1SG   1891       ATOM   1891   CE2   TYR   230   5.404   10.518   10.377   1.00   0.90   1SG   1892       ATOM   1892   CZ   TYR   230   5.772   9.217   10.137   1.00   0.90   1SG   1893       ATOM   1893   OH   TYR   230   5.956   8.766   8.813   1.00   0.90   1SG   1894       ATOM   1894   C   TYR   230   2.857   10.685   13.578   1.00   0.90   1SG   1895       ATOM   1895   O   TYR   230   2.184   9.960   12.847   1.00   0.90   1SG   1896       ATOM   1896   N   ASN   231   2.781   12.037   13.565   1.00   1.04   1SG   1897       ATOM   1897   CA   ASN   231   1.960   12.836   12.701   1.00   1.04   1SG   1898       ATOM   1898   CB   ASN   231   0.573   13.143   13.285   1.00   1.04   1SG   1899       ATOM   1899   CG   ASN   231   −0.212   11.843   13.349   1.00   1.04   1SG   1900       ATOM   1900   OD1   ASN   231   −0.360   11.141   12.349   1.00   1.04   1SG   1901       ATOM   1901   ND2   ASN   231   −0.725   11.508   14.563   1.00   1.04   1SG   1902       ATOM   1902   C   ASN   231   2.663   14.153   12.566   1.00   1.04   1SG   1903       ATOM   1903   O   ASN   231   3.883   14.226   12.709   1.00   1.04   1SG   1904       ATOM   1904   N   VAL   232   1.912   15.236   12.270   1.00   1.06   1SG   1905       ATOM   1905   CA   VAL   232   2.550   16.517   12.145   1.00   1.06   1SG   1906       ATOM   1906   CB   VAL   232   2.067   17.344   10.991   1.00   1.06   1SG   1907       ATOM   1907   CG1   VAL   232   2.345   16.580   9.687   1.00   1.06   1SG   1908       ATOM   1908   CG2   VAL   232   0.593   17.714   11.228   1.00   1.06   1SG   1909       ATOM   1909   C   VAL   232   2.245   17.307   13.375   1.00   1.06   1SG   1910       ATOM   1910   O   VAL   232   1.130   17.268   13.892   1.00   1.06   1SG   1911       ATOM   1911   N   SER   233   3.261   18.029   13.882   1.00   1.12   1SG   1912       ATOM   1912   CA   SER   233   3.115   18.867   15.035   1.00   1.12   1SG   1913       ATOM   1913   CB   SER   233   2.296   18.238   16.177   1.00   1.12   1SG   1914       ATOM   1914   OG   SER   233   2.950   17.081   16.679   1.00   1.12   1SG   1915       ATOM   1915   C   SER   233   4.489   19.099   15.556   1.00   1.12   1SG   1916       ATOM   1916   O   SER   233   5.473   18.697   14.937   1.00   1.12   1SG   1917       ATOM   1917   N   LYS   234   4.596   19.782   16.710   1.00   1.27   1SG   1918       ATOM   1918   CA   LYS   234   5.900   19.973   17.264   1.00   1.27   1SG   1919       ATOM   1919   CB   LYS   234   6.091   21.328   17.964   1.00   1.27   1SG   1920       ATOM   1920   CG   LYS   234   5.999   22.522   17.012   1.00   1.27   1SG   1921       ATOM   1921   CD   LYS   234   6.989   22.448   15.847   1.00   1.27   1SG   1922       ATOM   1922   CE   LYS   234   8.447   22.306   16.283   1.00   1.27   1SG   1923       ATOM   1923   NZ   LYS   234   8.878   23.520   17.011   1.00   1.27   1SG   1924       ATOM   1924   C   LYS   234   6.076   18.911   18.296   1.00   1.27   1SG   1925       ATOM   1925   O   LYS   234   5.815   19.124   19.478   1.00   1.27   1SG   1926       ATOM   1926   N   SER   235   6.520   17.719   17.866   1.00   1.18   1SG   1927       ATOM   1927   CA   SER   235   6.701   16.649   18.799   1.00   1.18   1SG   1928       ATOM   1928   CB   SER   235   5.736   15.472   18.553   1.00   1.18   1SG   1929       ATOM   1929   OG   SER   235   5.949   14.433   19.499   1.00   1.18   1SG   1930       ATOM   1930   C   SER   235   8.093   16.157   18.619   1.00   1.18   1SG   1931       ATOM   1931   O   SER   235   8.833   16.648   17.768   1.00   1.18   1SG   1932       ATOM   1932   N   VAL   236   8.501   15.182   19.448   1.00   1.13   1SG   1933       ATOM   1933   CA   VAL   236   9.813   14.646   19.289   1.00   1.13   1SG   1934       ATOM   1934   CB   VAL   236   10.178   13.648   20.346   1.00   1.13   1SG   1935       ATOM   1935   CG1   VAL   236   10.231   14.374   21.702   1.00   1.13   1SG   1936       ATOM   1936   CG2   VAL   236   9.157   12.500   20.303   1.00   1.13   1SG   1937       ATOM   1937   C   VAL   236   9.822   13.973   17.959   1.00   1.13   1SG   1938       ATOM   1938   O   VAL   236   8.778   13.771   17.338   1.00   1.13   1SG   1939       ATOM   1939   N   PRO   237   10.987   13.649   17.490   1.00   1.27   1SG   1940       ATOM   1940   CA   PRO   237   11.073   13.048   16.191   1.00   1.27   1SG   1941       ATOM   1941   CD   PRO   237   12.147   14.475   17.784   1.00   1.27   1SG   1942       ATOM   1942   CB   PRO   237   12.537   13.163   15.778   1.00   1.27   1SG   1943       ATOM   1943   CG   PRO   237   13.020   14.422   16.521   1.00   1.27   1SG   1944       ATOM   1944   C   PRO   237   10.524   11.659   16.132   1.00   1.27   1SG   1945       ATOM   1945   O   PRO   237   10.136   11.231   15.045   1.00   1.27   1SG   1946       ATOM   1946   N   TYR   238   10.490   10.925   17.260   1.00   1.25   1SG   1947       ATOM   1947   CA   TYR   238   9.978   9.584   17.193   1.00   1.25   1SG   1948       ATOM   1948   CB   TYR   238   11.052   8.501   16.976   1.00   1.25   1SG   1949       ATOM   1949   CG   TYR   238   11.605   8.589   15.597   1.00   1.25   1SG   1950       ATOM   1950   CD1   TYR   238   10.924   8.027   14.541   1.00   1.25   1SG   1951       ATOM   1951   CD2   TYR   238   12.807   9.212   15.359   1.00   1.25   1SG   1952       ATOM   1952   CE1   TYR   238   11.428   8.096   13.264   1.00   1.25   1SG   1953       ATOM   1953   CE2   TYR   238   13.317   9.284   14.084   1.00   1.25   1SG   1954       ATOM   1954   CZ   TYR   238   12.627   8.727   13.034   1.00   1.25   1SG   1955       ATOM   1955   OH   TYR   238   13.149   8.800   11.724   1.00   1.25   1SG   1956       ATOM   1956   C   TYR   238   9.343   9.229   18.509   1.00   1.25   1SG   1957       ATOM   1957   O   TYR   238   9.547   9.898   19.521   1.00   1.25   1SG   1958       ATOM   1958   N   ILE   239   8.533   8.146   18.497   1.00   0.99   1SG   1959       ATOM   1959   CA   ILE   239   7.857   7.586   19.637   1.00   0.99   1SG   1960       ATOM   1960   CB   ILE   239   6.487   8.185   19.822   1.00   0.99   1SG   1961       ATOM   1961   CG2   ILE   239   5.630   7.717   18.634   1.00   0.99   1SG   1962       ATOM   1962   CG1   ILE   239   5.878   7.870   21.204   1.00   0.99   1SG   1963       ATOM   1963   CD1   ILE   239   5.496   6.407   21.418   1.00   0.99   1SG   1964       ATOM   1964   C   ILE   239   7.707   6.139   19.274   1.00   0.99   1SG   1965       ATOM   1965   O   ILE   239   7.548   5.818   18.097   1.00   0.99   1SG   1966       ATOM   1966   N   LYS   240   7.770   5.212   20.249   1.00   0.53   1SG   1967       ATOM   1967   CA   LYS   240   7.679   3.833   19.855   1.00   0.53   1SG   1968       ATOM   1968   CB   LYS   240   8.285   2.822   20.839   1.00   0.53   1SG   1969       ATOM   1969   CG   LYS   240   9.773   2.568   20.606   1.00   0.53   1SG   1970       ATOM   1970   CD   LYS   240   10.387   1.586   21.605   1.00   0.53   1SG   1971       ATOM   1971   CE   LYS   240   11.729   1.023   21.135   1.00   0.53   1SG   1972       ATOM   1972   NZ   LYS   240   12.260   0.071   22.135   1.00   0.53   1SG   1973       ATOM   1973   C   LYS   240   6.266   3.430   19.623   1.00   0.53   1SG   1974       ATOM   1974   O   LYS   240   5.338   3.925   20.259   1.00   0.53   1SG   1975       ATOM   1975   N   LEU   241   6.098   2.489   18.670   1.00   0.31   1SG   1976       ATOM   1976   CA   LEU   241   4.822   1.952   18.308   1.00   0.31   1SG   1977       ATOM   1977   CB   LEU   241   4.636   1.835   16.785   1.00   0.31   1SG   1978       ATOM   1978   CG   LEU   241   3.275   1.258   16.358   1.00   0.31   1SG   1979       ATOM   1979   CD2   LEU   241   3.248   0.966   14.847   1.00   0.31   1SG   1980       ATOM   1980   CD1   LEU   241   2.118   2.166   16.810   1.00   0.31   1SG   1981       ATOM   1981   C   LEU   241   4.776   0.574   18.886   1.00   0.31   1SG   1982       ATOM   1982   O   LEU   241   5.777   −0.141   18.896   1.00   0.31   1SG   1983       ATOM   1983   N   GLU   242   3.600   0.166   19.399   1.00   0.43   1SG   1984       ATOM   1984   CA   GLU   242   3.506   −1.129   20.003   1.00   0.43   1SG   1985       ATOM   1985   CB   GLU   242   2.214   −1.325   20.816   1.00   0.43   1SG   1986       ATOM   1986   CG   GLU   242   0.926   −1.077   20.027   1.00   0.43   1SG   1987       ATOM   1987   CD   GLU   242   −0.248   −1.240   20.983   1.00   0.43   1SG   1988       ATOM   1988   OE1   GLU   242   −0.068   −1.911   22.032   1.00   0.43   1SG   1989       ATOM   1989   OE2   GLU   242   −1.343   −0.697   20.688   1.00   0.43   1SG   1990       ATOM   1990   C   GLU   242   3.593   −2.172   18.938   1.00   0.43   1SG   1991       ATOM   1991   O   GLU   242   2.625   −2.471   18.238   1.00   0.43   1SG   1992       ATOM   1992   N   ASP   243   4.817   −2.698   18.770   1.00   0.56   1SG   1993       ATOM   1993   CA   ASP   243   5.146   −3.745   17.854   1.00   0.56   1SG   1994       ATOM   1994   CB   ASP   243   6.670   −3.902   17.738   1.00   0.56   1SG   1995       ATOM   1995   CG   ASP   243   6.971   −4.942   16.677   1.00   0.56   1SG   1996       ATOM   1996   OD1   ASP   243   6.003   −5.362   15.986   1.00   0.56   1SG   1997       ATOM   1957   OD2   ASP   243   8.163   −5.332   16.538   1.00   0.56   1SG   1998       ATOM   1998   C   ASP   243   4.609   −5.039   18.380   1.00   0.56   1SG   1999       ATOM   1999   O   ASP   243   4.073   −5.859   17.637   1.00   0.56   1SG   2000       ATOM   2000   N   VAL   244   4.732   −5.236   19.705   1.00   0.59   1SG   2001       ATOM   2001   CA   VAL   244   4.410   −6.491   20.324   1.00   0.59   1SG   2002       ATOM   2002   CB   VAL   244   5.166   −6.691   21.612   1.00   0.59   1SG   2003       ATOM   2003   CG1   VAL   244   4.744   −5.581   22.592   1.00   0.59   1SG   2004       ATOM   2004   CG2   VAL   244   4.911   −8.111   22.148   1.00   0.59   1SG   2005       ATOM   2005   C   VAL   244   2.948   −6.580   20.617   1.00   0.59   1SG   2006       ATOM   2006   O   VAL   244   2.264   −5.563   20.726   1.00   0.59   1SG   2007       ATOM   2007   N   PHE   245   2.480   −7.844   20.736   1.00   0.66   1SG   2008       ATOM   2008   CA   PHE   245   1.163   −8.327   21.044   1.00   0.66   1SG   2009       ATOM   2009   CB   PHE   245   1.286   −9.613   21.890   1.00   0.66   1SG   2010       ATOM   2010   CG   PHE   245   0.002   −10.371   21.952   1.00   0.66   1SG   2011       ATOM   2011   CD1   PHE   245   −0.303   −11.309   20.994   1.00   0.66   1SG   2012       ATOM   2012   CD2   PHE   245   −0.897   −10.157   22.972   1.00   0.66   1SG   2013       ATOM   2013   CE1   PHE   245   −1.482   −12.022   21.046   1.00   0.66   1SG   2014       ATOM   2014   CE2   PHE   245   −2.077   −10.864   23.029   1.00   0.66   1SG   2015       ATOM   2015   CZ   PHE   245   −2.372   −11.799   22.068   1.00   0.66   1SG   2016       ATOM   2016   C   PHE   245   0.465   −7.295   21.862   1.00   0.66   1SG   2017       ATOM   2017   O   PHE   245   −0.054   −6.315   21.351   1.00   0.66   1SG   2018       ATOM   2018   N   VAL   246   0.428   −7.475   23.183   1.00   0.80   1SG   2019       ATOM   2019   CA   VAL   246   −0.260   −6.518   23.988   1.00   0.80   1SG   2020       ATOM   2020   CB   VAL   246   −1.692   −6.277   23.557   1.00   0.80   1SG   2021       ATOM   2021   CG1   VAL   246   −2.464   −7.608   23.384   1.00   0.80   1SG   2022       ATOM   2022   CG2   VAL   246   −2.317   −5.290   24.563   1.00   0.80   1SG   2023       ATOM   2023   C   VAL   246   −0.158   −7.029   25.381   1.00   0.80   1SG   2024       ATOM   2024   O   VAL   246   0.880   −6.894   26.026   1.00   0.80   1SG   2025       ATOM   2025   N   GLY   247   −1.249   −7.591   25.906   1.00   0.83   1SG   2026       ATOM   2026   CA   GLY   247   −1.230   −8.217   27.183   1.00   0.83   1SG   2027       ATOM   2027   C   GLY   247   −2.418   −9.088   27.110   1.00   0.83   1SG   2028       ATOM   2028   O   GLY   247   −3.167   −9.197   28.079   1.00   0.83   1SG   2029       ATOM   2029   N   LEU   248   −2.550   −9.790   25.955   1.00   0.72   1SG   2030       ATOM   2030   CA   LEU   248   −3.691   −10.543   25.495   1.00   0.72   1SG   2031       ATOM   2031   CB   LEU   248   −3.803   −12.024   25.954   1.00   0.72   1SG   2032       ATOM   2032   CG   LEU   248   −3.676   −12.324   27.462   1.00   0.72   1SG   2033       ATOM   2033   CD2   LEU   248   −2.280   −11.921   27.968   1.00   0.72   1SG   2034       ATOM   2034   CD1   LEU   248   −4.008   −13.804   27.773   1.00   0.72   1SG   2035       ATOM   2035   C   LEU   248   −4.972   −9.833   25.768   1.00   0.72   1SG   2036       ATOM   2036   O   LEU   248   −4.999   −8.781   26.408   1.00   0.72   1SG   2037       ATOM   2037   N   CYS   249   −6.040   −10.374   25.129   1.00   0.42   1SG   2038       ATOM   2038   CA   CYS   249   −7.394   −9.892   25.098   1.00   0.42   1SG   2039       ATOM   2039   CB   CYS   249   −8.437   −11.017   25.079   1.00   0.42   1SG   2040       ATOM   2040   SG   CYS   249   −8.276   −12.057   23.598   1.00   0.42   1SG   2041       ATOM   2041   C   CYS   249   −7.636   −9.035   26.285   1.00   0.42   1SG   2042       ATOM   2042   O   CYS   249   −7.946   −9.504   27.378   1.00   0.42   1SG   2043       ATOM   2043   N   LEU   250   −7.373   −7.730   26.089   1.00   0.27   1SG   2044       ATOM   2044   CA   LEU   250   −7.515   −6.751   27.115   1.00   0.27   1SG   2045       ATOM   2045   CB   LEU   250   −7.179   −5.340   26.601   1.00   0.27   1SG   2046       ATOM   2046   CG   LEU   250   −5.732   −5.229   26.085   1.00   0.27   1SG   2047       ATOM   2047   CD2   LEU   250   −4.731   −5.860   27.067   1.00   0.27   1SG   2048       ATOM   2048   CD1   LEU   250   −5.390   −3.778   25.724   1.00   0.27   1SG   2049       ATOM   2049   C   LEU   250   −8.954   −6.821   27.467   1.00   0.27   1SG   2050       ATOM   2050   O   LEU   250   −9.345   −6.703   28.628   1.00   0.27   1SG   2051       ATOM   2051   N   GLU   251   −9.771   −7.056   26.430   1.00   0.40   1SG   2052       ATOM   2052   CA   GLU   251   −11.181   −7.211   26.574   1.00   0.40   1SG   2053       ATOM   2053   CB   GLU   251   −11.849   −7.547   25.232   1.00   0.40   1SG   2054       ATOM   2054   CG   GLU   251   −13.367   −7.701   25.305   1.00   0.40   1SG   2055       ATOM   2055   CD   GLU   251   −13.823   −8.096   23.910   1.00   0.40   1SG   2056       ATOM   2056   OE1   GLU   251   −13.140   −8.965   23.303   1.00   0.40   1SG   2057       ATOM   2057   OE2   GLU   251   −14.845   −7.536   23.430   1.00   0.40   1SG   2058       ATOM   2058   C   GLU   251   −11.377   −8.384   27.478   1.00   0.40   1SG   2059       ATOM   2059   O   GLU   251   −12.255   −8.382   28.337   1.00   0.40   1SG   2060       ATOM   2060   N   ARG   252   −10.542   −9.424   27.309   1.00   0.44   1SG   2061       ATOM   2061   CA   ARG   252   −10.637   −10.624   28.090   1.00   0.44   1SG   2062       ATOM   2062   CB   ARG   252   −9.673   −11.743   27.658   1.00   0.44   1SG   2063       ATOM   2063   CG   ARG   252   −9.969   −13.039   28.416   1.00   0.44   1SG   2064       ATOM   2064   CD   ARG   252   −9.068   −14.227   23.083   1.00   0.44   1SG   2065       ATOM   2065   NE   ARG   252   −9.531   −15.347   28.951   1.00   0.44   1SG   2066       ATOM   2066   CZ   ARG   252   −8.790   −16.483   29.113   1.00   0.44   1SG   2067       ATOM   2067   NH1   ARG   252   −7.585   −16.622   28.486   1.00   0.44   1SG   2068       ATOM   2068   NH2   ARG   252   −9.262   −17.481   29.915   1.00   0.44   1SG   2069       ATOM   2069   C   ARG   252   −10.355   −10.370   29.543   1.00   0.44   1SG   2070       ATOM   2070   O   ARG   252   −11.029   −10.934   30.404   1.00   0.44   1SG   2071       ATOM   2071   N   LEU   253   −9.362   −9.519   29.872   1.00   0.35   1SG   2072       ATOM   2072   CA   LEU   253   −9.052   −9.354   31.268   1.00   0.35   1SG   2073       ATOM   2073   CB   LEU   253   −7.595   −8.962   31.571   1.00   0.35   1SG   2074       ATOM   2074   CG   LEU   253   −6.574   −10.064   31.236   1.00   0.35   1SG   2075       ATOM   2075   CD2   LEU   253   −7.047   −11.446   31.719   1.00   0.35   1SG   2076       ATOM   2076   CD1   LEU   253   −5.179   −9.694   31.762   1.00   0.35   1SG   2077       ATOM   2077   C   LEU   253   −9.932   −8.309   31.874   1.00   0.35   1SG   2078       ATOM   2078   O   LEU   253   −10.201   −7.269   31.273   1.00   0.35   1SG   2079       ATOM   2079   N   ASN   254   −10.415   −8.588   33.102   1.00   0.53   1SG   2080       ATOM   2080   CA   ASN   254   −11.278   −7.691   33.815   1.00   0.53   1SG   2081       ATOM   2081   CB   ASN   254   −12.371   −8.438   34.601   1.00   0.53   1SG   2082       ATOM   2082   CG   ASN   254   −13.228   −7.402   35.307   1.00   0.53   1SG   2083       ATOM   2083   OD1   ASN   254   −13.531   −6.345   34.758   1.00   0.53   1SG   2084       ATOM   2084   ND2   ASN   254   −13.615   −7.710   36.575   1.00   0.53   1SG   2085       ATOM   2085   C   ASN   254   −10.467   −6.950   34.832   1.00   0.53   1SG   2086       ATOM   2086   O   ASN   254   −10.598   −5.736   34.991   1.00   0.53   1SG   2087       ATOM   2087   N   ILE   255   −9.575   −7.678   35.535   1.00   0.84   1SG   2088       ATOM   2088   CA   ILE   255   −8.825   −7.122   36.623   1.00   0.84   1SG   2089       ATOM   2089   CB   ILE   255   −7.789   −8.060   37.178   1.00   0.84   1SG   2090       ATOM   2090   CG2   ILE   255   −8.514   −9.317   37.685   1.00   0.84   1SG   2091       ATOM   2091   CG1   ILE   255   −6.687   −8.357   36.143   1.00   0.84   1SG   2092       ATOM   2092   CD1   ILE   255   −7.191   −9.042   34.875   1.00   0.84   1SG   2093       ATOM   2093   C   ILE   255   −8.094   −5.922   36.133   1.00   0.84   1SG   2094       ATOM   2094   O   ILE   255   −7.984   −4.914   36.832   1.00   0.84   1SG   2095       ATOM   2095   N   ARG   256   −7.583   −5.984   34.899   1.00   0.88   1SG   2096       ATOM   2096   CA   ARG   256   −6.806   −4.892   34.410   1.00   0.88   1SG   2097       ATOM   2097   CB   ARG   256   −6.290   −5.149   32.991   1.00   0.88   1SG   2098       ATOM   2098   CG   ARG   256   −5.578   −6.499   32.890   1.00   0.88   1SG   12099       ATOM   2099   CD   ARG   256   −4.679   −6.639   31.665   1.00   0.88   1SG   2100       ATOM   2100   NE   ARG   256   −3.325   −6.205   32.100   1.00   0.88   1SG   2101       ATOM   2101   CZ   ARG   256   −2.481   −7.100   32.687   1.00   0.88   1SG   2102       ATOM   2102   NH1   ARG   256   −2.846   −8.410   32.794   1.00   0.88   1SG   2103       ATOM   2103   NH2   ARG   256   −1.275   −6.677   33.168   1.00   0.88   1SG   2104       ATOM   2104   C   ARG   256   −7.681   −3.686   34.395   1.00   0.88   1SG   2105       ATOM   2105   O   ARG   256   −7.233   −2.577   34.678   1.00   0.88   1SG   2106       ATOM   2106   N   LEU   257   −8.971   −3.887   34.083   1.00   0.74   1SG   2107       ATOM   2107   CA   LEU   257   −9.912   −2.817   33.949   1.00   0.74   1SG   2108       ATOM   2108   CB   LEU   257   −11.272   −3.322   33.412   1.00   0.74   1SG   2109       ATOM   2109   CG   LEU   257   −12.354   −2.247   33.176   1.00   0.74   1SG   2110       ATOM   2110   CD2   LEU   257   −11.831   −1.119   32.269   1.00   0.74   1SG   2111       ATOM   2111   CD1   LEU   257   −12.919   −1.723   34.497   1.00   0.74   1SG   2112       ATOM   2112   C   LEU   257   −10.111   −2.134   35.269   1.00   0.74   1SG   2113       ATOM   2113   O   LEU   257   −10.251   −0.913   35.308   1.00   0.74   1SG   2114       ATOM   2114   N   GLU   258   −10.117   −2.892   36.386   1.00   0.51   1SG   2115       ATOM   2115   CA   GLU   258   −10.423   −2.316   37.668   1.00   0.51   1SG   2116       ATOM   2116   CB   GLU   258   −10.395   −3.321   38.843   1.00   0.51   1SG   2117       ATOM   2117   CG   GLU   258   −8.995   −3.866   39.151   1.00   0.51   1SG   2118       ATOM   2118   CD   GLU   258   −9.049   −4.759   40.390   1.00   0.51   1SG   2119       ATOM   2119   OE1   GLU   258   −9.619   −5.877   40.280   1.00   0.51   1SG   2120       ATOM   2120   OE2   GLU   258   −8.515   −4.341   41.455   1.00   0.51   1SG   2121       ATOM   2121   C   GLU   258   −9.424   −1.255   38.017   1.00   0.51   1SG   2122       ATOM   2122   O   GLU   258   −9.792   −0.206   38.542   1.00   0.51   1SG   2123       ATOM   2123   N   GLU   259   −8.132   −1.476   37.721   1.00   0.33   1SG   2124       ATOM   2124   CA   GLU   259   −7.145   −0.524   38.152   1.00   0.33   1SG   2125       ATOM   2125   CB   GLU   259   −5.704   −0.905   37.767   1.00   0.33   1SG   2126       ATOM   2126   CG   GLU   259   −5.458   −1.008   36.259   1.00   0.33   1SG   2127       ATOM   2127   CD   GLU   259   −4.003   −1.410   36.039   1.00   0.33   1SG   2128       ATOM   2128   OE1   GLU   259   −3.097   −0.610   36.396   1.00   0.33   1SG   2129       ATOM   2129   OE2   GLU   259   −3.781   −2.533   35.511   1.00   0.33   1SG   2130       ATOM   2130   C   GLU   259   −7.428   0.818   37.554   1.00   0.33   1SG   2131       ATOM   2131   O   GLU   259   −7.266   1.840   38.220   1.00   0.33   1SG   2132       ATOM   2132   N   LEU   260   −7.872   0.855   36.283   1.00   0.50   1SG   2133       ATOM   2133   CA   LEU   260   −8.084   2.101   35.605   1.00   0.50   1SG   2134       ATOM   2134   CB   LEU   260   −8.501   1.931   34.138   1.00   0.50   1SG   2135       ATOM   2135   CG   LEU   260   −7.363   1.394   33.253   1.00   0.50   1SG   2136       ATOM   2136   CD2   LEU   260   −6.865   0.028   33.738   1.00   0.50   1SG   2137       ATOM   2137   CD1   LEU   260   −6.220   2.413   33.129   1.00   0.50   1SG   2138       ATOM   2138   C   LEU   260   −9.138   2.921   36.271   1.00   0.50   1SG   2139       ATOM   2139   O   LEU   260   −8.970   4.131   36.415   1.00   0.50   1SG   2140       ATOM   2140   N   HIS   261   −10.252   2.311   36.715   1.00   0.79   1SG   2141       ATOM   2141   CA   HIS   261   −11.271   3.157   37.259   1.00   0.79   1SG   2142       ATOM   2142   ND1   HIS   261   −12.880   1.368   39.754   1.00   0.79   1SG   2143       ATOM   2143   CG   HIS   261   −12.669   1.291   38.396   1.00   0.79   1SG   2144       ATOM   2144   CB   HIS   261   −12.646   2.476   37.474   1.00   0.79   1SG   2145       ATOM   2145   NE2   HIS   261   −12.653   −0.789   39.268   1.00   0.79   1SG   2146       ATOM   2146   CD2   HIS   261   −12.534   −0.033   38.115   1.00   0.79   1SG   2147       ATOM   2147   CE1   HIS   261   −12.861   0.094   40.226   1.00   0.79   1SG   2148       ATOM   2148   C   HIS   261   −10.787   3.784   38.525   1.00   0.79   1SG   2149       ATOM   2149   O   HIS   261   −9.926   3.256   39.226   1.00   0.79   1SG   2150       ATOM   2150   N   SER   262   −11.334   4.979   38.814   1.00   0.86   1SG   2151       ATOM   2151   CA   SER   262   −11.006   5.765   39.964   1.00   0.86   1SG   2152       ATOM   2152   CB   SER   262   −11.701   7.141   39.868   1.00   0.86   1SG   2153       ATOM   2153   OG   SER   262   −11.356   8.004   40.941   1.00   0.86   1SG   2154       ATOM   2154   C   SER   262   −11.530   5.018   41.153   1.00   0.86   1SG   2155       ATOM   2155   O   SER   262   −11.647   3.792   41.122   1.00   0.86   1SG   2156       ATOM   2156   N   GLN   263   −11.823   5.736   42.252   1.00   0.82   1SG   2157       ATOM   2157   CA   GLN   263   −12.416   5.131   43.406   1.00   0.82   1SG   2158       ATOM   2158   CB   GLN   263   −13.602   4.227   42.986   1.00   0.82   1SG   2159       ATOM   2159   CG   GLN   263   −14.814   4.208   43.925   1.00   0.82   1SG   2160       ATOM   2160   CD   GLN   263   −15.875   3.354   43.250   1.00   0.82   1SG   2161       ATOM   2161   OE1   GLN   263   −16.643   3.849   42.424   1.00   0.82   1SG   2162       ATOM   2162   NE2   GLN   263   −15.907   2.038   43.591   1.00   0.82   1SG   2163       ATOM   2163   C   GLN   263   −11.281   4.427   44.116   1.00   0.82   1SG   2164       ATOM   2164   O   GLN   263   −10.167   4.935   44.049   1.00   0.82   1SG   2165       ATOM   2165   N   PRO   264   −11.434   3.317   44.797   1.00   0.74   1SG   2166       ATOM   2166   CA   PRO   264   −10.252   2.823   45.451   1.00   0.74   1SG   2167       ATOM   2167   CD   PRO   264   −12.606   3.084   45.622   1.00   0.74   1SG   2168       ATOM   2168   CB   PRO   264   −10.705   2.137   46.744   1.00   0.74   1SG   2169       ATOM   2169   CG   PRO   264   −12.215   1.939   46.567   1.00   0.74   1SG   2170       ATOM   2170   C   PRO   264   −9.414   1.925   44.610   1.00   0.74   1SG   2171       ATOM   2171   O   PRO   264   −9.932   1.293   43.692   1.00   0.74   1SG   2172       ATOM   2172   N   THR   265   −8.104   1.892   44.913   1.00   0.86   1SG   2173       ATOM   2173   CA   THR   265   −7.141   0.978   44.377   1.00   0.86   1SG   2174       ATOM   2174   CB   THR   265   −7.626   −0.445   44.384   1.00   0.86   1SG   2175       ATOM   2175   OG1   THR   265   −8.031   −0.797   45.699   1.00   0.86   1SG   2176       ATOM   2176   CG2   THR   265   −6.470   −1.374   43.967   1.00   0.86   1SG   2177       ATOM   2177   C   THR   265   −6.666   1.355   43.010   1.00   0.86   1SG   2178       ATOM   2178   O   THR   265   −6.779   0.566   42.072   1.00   0.86   1SG   2179       ATOM   2179   N   PHE   266   −6.112   2.575   42.846   1.00   1.05   1SG   2180       ATOM   2180   CA   PHE   266   −5.504   2.835   41.574   1.00   1.05   1SG   2181       ATOM   2181   CB   PHE   266   −4.717   4.155   41.513   1.00   1.05   1SG   2182       ATOM   2182   CG   PHE   266   −5.552   5.351   41.239   1.00   1.05   1SG   2183       ATOM   2183   CD1   PHE   266   −5.844   5.690   39.937   1.00   1.05   1SG   2184       ATOM   2184   CD2   PHE   266   −6.006   6.146   42.265   1.00   1.05   1SG   2185       ATOM   2185   CE1   PHE   266   −6.596   6.804   39.660   1.00   1.05   1SG   2186       ATOM   2186   CE2   PHE   266   −6.760   7.263   41.991   1.00   1.05   1SG   2187       ATOM   2187   CZ   PHE   266   −7.057   7.590   40.689   1.00   1.05   1SG   2188       ATOM   2188   C   PHE   266   −4.391   1.852   41.453   1.00   1.05   1SG   2189       ATOM   2189   O   PHE   266   −4.376   0.971   40.594   1.00   1.05   1SG   2190       ATOM   2190   N   PHE   267   −3.434   2.005   42.390   1.00   0.98   1SG   2191       ATOM   2191   CA   PHE   267   −2.226   1.253   42.533   1.00   0.98   1SG   2192       ATOM   2192   CB   PHE   267   −1.234   1.406   41.358   1.00   0.98   1SG   2193       ATOM   2193   CG   PHE   267   0.114   0.975   41.850   1.00   0.98   1SG   2194       ATOM   2194   CD1   PHE   267   0.373   −0.351   42.120   1.00   0.98   1SG   2195       ATOM   2195   CD2   PHE   267   1.112   1.905   42.086   1.00   0.98   1SG   2196       ATOM   2196   CE1   PHE   267   1.609   −0.743   42.583   1.00   0.98   1SG   2197       ATOM   2197   CE2   PHE   267   2.352   1.516   42.548   1.00   0.98   1SG   2198       ATOM   2198   CZ   PHE   267   2.601   0.186   42.799   1.00   0.98   1SG   2199       ATOM   2199   C   PHE   267   −1.589   1.770   43.775   1.00   0.98   1SG   2200       ATOM   2200   O   PHE   267   −0.928   2.811   43.798   1.00   0.98   1SG   2201       ATOM   2201   N   PRO   268   −1.819   1.037   44.819   1.00   0.85   1SG   2202       ATOM   2202   CA   PRO   268   −1.316   1.460   46.094   1.00   0.85   1SG   2203       ATOM   2203   CD   PRO   268   −3.116   0.388   44.944   1.00   0.85   1SG   2204       ATOM   2204   CB   PRO   268   −2.142   0.712   47.138   1.00   0.85   1SG   2205       ATOM   2205   CG   PRO   268   −3.487   0.484   46.430   1.00   0.85   1SG   2206       ATOM   2206   C   PRO   268   0.149   1.238   46.221   1.00   0.85   1SG   2207       ATOM   2207   O   PRO   268   0.719   0.473   45.447   1.00   0.85   1SG   2208       ATOM   2208   N   GLY   269   0.781   1.913   47.191   1.00   0.64   1SG   2209       ATOM   2209   CA   GLY   269   2.188   1.746   47.370   1.00   0.64   1SG   2210       ATOM   2210   C   GLY   269   2.863   2.869   46.666   1.00   0.64   1SG   2211       ATOM   2211   O   GLY   269   4.059   3.092   46.845   1.00   0.64   1SG   2212       ATOM   2212   N   GLY   270   2.087   3.615   45.858   1.00   0.64   1SG   2213       ATOM   2213   CA   GLY   270   2.629   4.688   45.084   1.00   0.64   1SG   2214       ATOM   2214   C   GLY   270   3.053   5.807   45.978   1.00   0.64   1SG   2215       ATOM   2215   O   GLY   270   4.166   6.319   45.857   1.00   0.64   1SG   2216       ATOM   2216   N   LEU   271   2.181   6.197   46.928   1.00   1.15   1SG   2217       ATOM   2217   CA   LEU   271   2.446   7.370   47.708   1.00   1.15   1SG   2218       ATOM   2218   CB   LEU   271   1.184   8.092   48.216   1.00   1.15   1SG   2219       ATOM   2219   CG   LEU   271   0.331   8.690   47.078   1.00   1.15   1SG   2220       ATOM   2220   CD2   LEU   271   1.214   9.452   46.078   1.00   1.15   1SG   2221       ATOM   2221   CD1   LEU   271   −0.839   9.532   47.617   1.00   1.15   1SG   2222       ATOM   2222   C   LEU   271   3.323   7.093   48.871   1.00   1.15   1SG   2223       ATOM   2223   O   LEU   271   4.272   6.306   48.793   1.00   1.15   1SG   2224       ATOM   2224   N   ARG   272   3.017   7.793   49.983   1.00   1.54   1SG   2225       ATOM   2225   CA   ARG   272   3.858   7.711   51.128   1.00   1.54   1SG   2226       ATOM   2226   CB   ARG   272   3.418   8.550   52.336   1.00   1.54   1SG   2227       ATOM   2227   CG   ARG   272   4.229   8.201   53.586   1.00   1.54   1SG   2228       ATOM   2228   CD   ARG   272   4.356   9.336   54.605   1.00   1.54   1SG   2229       ATOM   2229   NE   ARG   272   5.585   10.103   54.262   1.00   1.54   1SG   2230       ATOM   2230   CZ   ARG   272   5.555   11.043   53.278   1.00   1.54   1SG   2231       ATOM   2231   NH1   ARG   272   4.401   11.269   52.584   1.00   1.54   1SG   2232       ATOM   2232   NH2   ARG   272   6.697   11.728   52.976   1.00   1.54   1SG   2233       ATOM   2233   C   ARG   272   4.046   6.301   51.543   1.00   1.54   1SG   2234       ATOM   2234   O   ARG   272   3.169   5.646   52.109   1.00   1.54   1SG   2235       ATOM   2235   N   PHE   273   5.246   5.805   51.204   1.00   1.50   1SG   2236       ATOM   2236   CA   PHE   273   5.697   4.516   51.599   1.00   1.50   1SG   2237       ATOM   2237   CB   PHE   273   5.821   4.365   53.124   1.00   1.50   1SG   2238       ATOM   2238   CG   PHE   273   6.977   5.236   53.494   1.00   1.50   1SG   2239       ATOM   2239   CD1   PHE   273   6.814   6.599   53.577   1.00   1.50   1SG   2240       ATOM   2240   CD2   PHE   273   8.219   4.703   53.757   1.00   1.50   1SG   2241       ATOM   2241   CE1   PHE   273   7.863   7.424   53.909   1.00   1.50   1SG   2242       ATOM   2242   CE2   PHE   273   9.273   5.524   54.088   1.00   1.50   1SG   2243       ATOM   2243   CZ   PHE   273   9.097   6.884   54.167   1.00   1.50   1SG   2244       ATOM   2244   C   PHE   273   4.850   3.443   51.020   1.00   1.50   1SG   2245       ATOM   2245   O   PHE   273   3.874   3.683   50.312   1.00   1.50   1SG   2246       ATOM   2246   N   SER   274   5.259   2.215   51.368   1.00   1.41   1SG   2247       ATOM   2247   CA   SER   274   4.779   0.955   50.911   1.00   1.41   1SG   2248       ATOM   2248   CB   SER   274   3.783   1.009   49.739   1.00   1.41   1SG   2249       ATOM   2249   OG   SER   274   2.521   1.454   50.215   1.00   1.41   1SG   2250       ATOM   2250   C   SER   274   6.049   0.340   50.476   1.00   1.41   1SG   2251       ATOM   2251   O   SER   274   6.710   0.860   49.576   1.00   1.41   1SG   2252       ATOM   2252   N   VAL   275   6.427   −0.757   51.148   1.00   1.25   1SG   2253       ATOM   2253   CA   VAL   275   7.723   −1.346   51.016   1.00   1.25   1SG   2254       ATOM   2254   CB   VAL   275   7.819   −2.695   51.645   1.00   1.25   1SG   2255       ATOM   2255   CG1   VAL   275   7.616   −2.525   53.162   1.00   1.25   1SG   2256       ATOM   2256   CG2   VAL   275   6.779   −3.605   50.967   1.00   1.25   1SG   2257       ATOM   2257   C   VAL   275   8.139   −1.447   49.597   1.00   1.25   1SG   2258       ATOM   2258   O   VAL   275   7.382   −1.831   48.711   1.00   1.25   1SG   2259       ATOM   2259   N   CYS   276   9.378   −0.986   49.380   1.00   0.99   1SG   2260       ATOM   2260   CA   CYS   276   10.098   −1.018   48.149   1.00   0.99   1SG   2261       ATOM   2261   CB   CYS   276   9.708   0.094   47.161   1.00   0.99   1SG   2262       ATOM   2262   SG   CYS   276   10.280   1.733   47.705   1.00   0.99   1SG   2263       ATOM   2263   C   CYS   276   11.469   −0.697   48.628   1.00   0.99   1SG   2264       ATOM   2264   O   CYS   276   11.695   −0.651   49.836   1.00   0.99   1SG   2265       ATOM   2265   N   LEU   277   12.444   −0.477   47.730   1.00   0.98   1SG   2266       ATOM   2266   CA   LEU   277   13.693   −0.071   48.292   1.00   0.98   1SG   2267       ATOM   2267   CB   LEU   277   14.902   −0.326   47.373   1.00   0.98   1SG   2268       ATOM   2268   CG   LEU   277   15.155   −1.835   47.173   1.00   0.98   1SG   2269       ATOM   2269   CD2   LEU   277   16.505   −2.098   46.487   1.00   0.98   1SG   2270       ATOM   2270   CD1   LEU   277   13.972   −2.510   46.457   1.00   0.98   1SG   2271       ATOM   2271   C   LEU   277   13.533   1.383   48.575   1.00   0.98   1SG   2272       ATOM   2272   O   LEU   277   13.916   2.245   47.783   1.00   0.98   1SG   2273       ATOM   2273   N   PHE   278   12.938   1.671   49.749   1.00   1.06   1SG   2274       ATOM   2274   CA   PHE   278   12.594   2.997   50.166   1.00   1.06   1SG   2275       ATOM   2275   CB   PHE   278   11.957   3.039   51.566   1.00   1.06   1SG   2276       ATOM   2276   CG   PHE   278   12.901   2.427   52.541   1.00   1.06   1SG   2277       ATOM   2277   CD1   PHE   278   13.013   1.056   52.608   1.00   1.06   1SG   2278       ATOM   2278   CD2   PHE   278   13.652   3.212   53.389   1.00   1.06   1SG   2279       ATOM   2279   CE1   PHE   278   13.875   0.465   53.505   1.00   1.06   1SG   2280       ATOM   2280   CE2   PHE   278   14.514   2.630   54.290   1.00   1.06   1SG   2281       ATOM   2281   CZ   PHE   278   14.622   1.261   54.343   1.00   1.06   1SG   2282       ATOM   2282   C   PHE   278   13.783   3.896   50.147   1.00   1.06   1SG   2283       ATOM   2283   O   PHE   278   13.745   4.963   49.535   1.00   1.06   1SG   2284       ATOM   2284   N   ARG   279   14.885   3.495   50.799   1.00   1.02   1SG   2285       ATOM   2285   CA   ARG   279   16.004   4.392   50.870   1.00   1.02   1SG   2286       ATOM   2286   CB   ARG   279   17.143   3.893   51.773   1.00   1.02   1SG   2287       ATOM   2287   CG   ARG   279   18.513   4.453   51.379   1.00   1.02   1SG   2288       ATOM   2288   CD   ARG   279   18.617   5.980   51.396   1.00   1.02   1SG   2289       ATOM   2289   NE   ARG   279   18.946   6.413   52.781   1.00   1.02   1SG   2290       ATOM   2290   CZ   ARG   279   17.947   6.821   53.618   1.00   1.02   1SG   2291       ATOM   2291   NH1   ARG   279   16.651   6.788   53.194   1.00   1.02   1SG   2292       ATOM   2292   NH2   ARG   279   18.257   7.258   54.871   1.00   1.02   1SG   2293       ATOM   2293   C   ARG   279   16.594   4.644   49.520   1.00   1.02   1SG   2294       ATOM   2294   O   ARG   279   17.304   3.803   48.972   1.00   1.02   1SG   295       ATOM   2295   N   ARG   280   16.305   5.830   48.943   1.00   0.98   1SG   2296       ATOM   2296   CA   ARG   280   16.933   6.174   47.700   1.00   0.98   1SG   2297       ATOM   2297   CB   ARG   280   16.263   5.509   46.486   1.00   0.98   1SG   2298       ATOM   2298   CG   ARG   280   14.789   5.856   46.279   1.00   0.98   1SG   2299       ATOM   2299   CD   ARG   280   14.546   7.078   45.393   1.00   0.98   1SG   2300       ATOM   2300   NE   ARG   280   14.232   6.560   44.030   1.00   0.98   1SG   2301       ATOM   2301   CZ   ARG   280   13.774   7.411   43.064   1.00   0.98   1SG   2302       ATOM   2302   NH1   ARG   280   13.709   8.750   43.319   1.00   0.98   1SG   2303       ATOM   2303   NH2   ARG   280   13.371   6.925   41.854   1.00   0.98   1SG   2304       ATOM   2304   C   ARG   280   16.928   7.663   47.567   1.00   0.98   1SG   2305       ATOM   2305   O   ARG   280   15.878   8.303   47.606   1.00   0.98   1SG   2306       ATOM   2306   N   ILE   281   18.132   8.247   47.404   1.00   0.90   1SG   2307       ATOM   2307   CA   ILE   281   18.277   9.673   47.345   1.00   0.90   1SG   2308       ATOM   2308   CB   ILE   281   19.597   10.130   47.910   1.00   0.90   1sg   2309       ATOM   2309   CG2   ILE   281   19.718   11.657   47.774   1.00   0.90   1SG   2310       ATOM   2310   CG1   ILE   281   19.724   9.662   49.367   1.00   0.90   1sg   2311       ATOM   2311   CG1   ILE   281   18.652   10.248   50.284   1.00   0.90   1sG   2312       ATOM   2312   C   ILE   281   18.196   10.097   45.914   1.00   0.90   1SG   2313       ATOM   2313   O   ILE   281   18.444   9.308   45.003   1.00   0.90   1SG   2314       ATOM   2314   N   VAL   282   17.830   11.378   45.702   1.00   0.72   1SG   2315       ATOM   2315   CA   VAL   282   17.690   11.973   44.405   1.00   0.72   1SG   2316       ATOM   2316   CB   VAL   282   17.345   13.435   44.480   1.00   0.72   1sg   2317       ATOM   2317   CG1   VAL   282   18.551   14.186   45.073   1.00   0.72   1SG   2318       ATOM   2318   CG2   VAL   282   16.913   13.941   43.093   1.00   0.72   1sg   2319       ATOM   2319   C   VAL   282   18.993   11.851   43.689   1.00   0.72   1SG   2320       ATOM   2320   O   VAL   282   20.000   11.441   44.265   1.00   0.72   1SG   2321       ATOM   2321   N   ALA   283   18.983   12.167   42.381   1.00   0.60   1SG   2322       ATOM   2322   CA   ALA   283   20.162   12.105   41.578   1.00   0.60   1SG   2323       ATOM   2323   CB   ALA   283   19.877   12.356   40.086   1.00   0.60   1SG   2324       ATOM   2324   C   ALA   283   21.111   13.156   42.039   1.00   0.60   1SG   2325       ATOM   2325   O   ALA   283   22.304   12.898   42.183   1.00   0.60   1SG   2326       ATOM   2326   N   CYS   284   20.594   14.369   42.316   1.00   0.72   1SG   2327       ATOM   2327   CA   CYS   284   21.468   15.450   42.658   1.00   0.72   1SG   2328       ATOM   2328   CB   CYS   284   20.762   16.814   42.760   1.00   0.72   1SG   2329       ATOM   2329   SG   CYS   284   21.911   18.154   43.196   1.00   0.72   1SG   2330       ATOM   2330   C   CYS   284   22.107   15.163   43.973   1.00   0.72   1SG   2331       ATOM   2331   O   CYS   284   21.424   14.890   44.959   1.00   0.72   1SG   2332       ATOM   2332   N   HIS   285   23.455   15.207   43.970   1.00   0.86   1SG   2333       ATOM   2333   CA   HIS   285   24.333   15.004   45.086   1.00   0.86   1SG   2334       ATOM   2334   ND1   HIS   285   24.557   15.655   48.336   1.00   0.86   1SG   2335       ATOM   2335   CG   HIS   285   24.570   14.518   47.559   1.00   0.86   1SG   2336       ATOM   2336   CB   HIS   285   23.716   14.344   46.333   1.00   0.86   1SG   2337       ATOM   2337   NE2   HIS   285   26.027   14.272   49.268   1.00   0.86   1SG   2338       ATOM   2338   CD2   HIS   285   25.474   13.683   48.144   1.00   0.86   1SG   2339       ATOM   2339   CE1   HIS   285   25.445   15.455   49.342   1.00   0.86   1SG   2340       ATOM   2340   C   HIS   285   25.388   14.086   44.575   1.00   0.86   1SG   2341       ATOM   2341   O   HIS   285   25.914   14.278   43.480   1.00   0.86   1SG   2342       ATOM   2342   N   PHE   286   25.724   13.056   45.368   1.00   0.81   1SG   2343       ATOM   2343   CA   PHE   286   26.691   12.103   44.929   1.00   0.81   1SG   2344       ATOM   2344   CB   PHE   286   27.105   11.129   46.046   1.00   0.81   1SG   2345       ATOM   2345   CG   PHE   286   28.267   10.320   45.583   1.00   0.81   1SG   2346       ATOM   2346   CD1   PHE   286   29.533   10.861   45.578   1.00   0.81   1SG   2347       ATOM   2347   CD2   PHE   286   28.099   9.016   45.176   1.00   0.81   1SG   2348       ATOM   2348   CE1   PHE   286   30.612   10.120   45.159   1.00   0.81   1SG   2349       ATOM   2349   CE2   PHE   286   29.175   8.271   44.756   1.00   0.81   1SG   2350       ATOM   2350   CZ   PHE   286   30.434   8.822   44.744   1.00   0.81   1SG   2351       ATOM   2351   C   PHE   286   25.999   11.343   43.849   1.00   0.81   1SG   2352       ATOM   2352   O   PHE   286   24.816   11.561   43.595   1.00   0.81   1SG   2353       ATOM   2353   N   ILE   287   26.714   10.435   43.165   1.00   0.75   1SG   2354       ATOM   2354   CA   ILE   287   26.064   9.724   42.107   1.00   0.75   1SG   2355       ATOM   2355   CB   ILE   287   27.011   8.907   41.267   1.00   0.75   1SG   2356       ATOM   2356   CG2   ILE   287   27.714   7.876   42.165   1.00   0.75   1SG   2357       ATOM   2357   CG1   ILE   287   26.282   8.312   40.051   1.00   0.75   1SG   2358       ATOM   2358   CD1   ILE   287   27.227   7.753   38.987   1.00   0.75   1SG   2359       ATOM   2359   C   ILE   287   25.020   8.842   42.715   1.00   0.75   1SG   2360       ATOM   2360   O   ILE   287   25.319   7.941   43.497   1.00   0.75   1SG   2361       ATOM   2361   N   LYS   288   23.743   9.120   42.380   1.00   0.80   1SG   2362       ATOM   2362   CA   LYS   288   22.637   8.372   42.899   1.00   0.80   1SG   2363       ATOM   2363   CB   LYS   288   21.800   9.219   43.871   1.00   0.80   1SG   2364       ATOM   2364   CG   LYS   288   22.548   9.490   45.179   1.00   0.80   1SG   2365       ATOM   2365   CD   LYS   288   21.922   10.587   46.042   1.00   0.80   1SG   2366       ATOM   2366   CE   LYS   288   22.660   10.838   47.361   1.00   0.80   1SG   2367       ATOM   2367   NZ   LYS   288   22.447   9.711   48.298   1.00   0.80   1SG   2368       ATOM   2368   C   LYS   288   21.810   7.963   41.719   1.00   0.80   1SG   2369       ATOM   2369   O   LYS   288   22.335   7.892   40.610   1.00   0.80   1SG   2370       ATOM   2370   N   PRO   289   20.547   7.663   41.883   1.00   0.96   1SG   2371       ATOM   2371   CA   PRO   289   19.787   7.321   40.711   1.00   0.96   1SG   2372       ATOM   2372   CD   PRO   289   20.113   6.868   43.021   1.00   0.96   1SG   2373       ATOM   2373   CB   PRO   289   18.591   6.494   41.186   1.00   0.96   1SG   2374       ATOM   2374   CG   PRO   289   18.638   6.572   42.721   1.00   0.96   1SG   2375       ATOM   2375   C   PRO   289   19.409   8.560   39.977   1.00   0.96   1SG   2376       ATOM   2376   O   PRO   289   19.594   9.645   40.521   1.00   0.96   1SG   2377       ATOM   2377   N   ARG   290   18.885   8.423   38.746   1.00   0.95   1SG   2378       ATOM   2378   CA   ARG   290   18.505   9.556   37.954   1.00   0.95   1SG   2379       ATOM   2379   CB   ARG   290   17.769   10.654   38.739   1.00   0.95   1SG   2380       ATOM   2380   CG   ARG   290   17.385   11.835   37.844   1.00   0.95   1SG   2381       ATOM   2381   CD   ARG   290   16.685   12.986   38.565   1.00   0.95   1SG   2382       ATOM   2382   NE   ARG   290   16.464   14.057   37.554   1.00   0.95   1SG   2383       ATOM   2383   CZ   ARG   290   15.911   15.248   37.928   1.00   0.95   1SG   2384       ATOM   2384   NH1   ARG   290   15.565   15.464   39.230   1.00   0.95   1SG   2385       ATOM   2385   NH2   ARG   290   15.710   16.223   36.995   1.00   0.95   1SG   2386       ATOM   2386   C   ARG   290   19.733   10.169   37.372   1.00   0.95   1SG   2387       ATOM   2387   O   ARG   290   19.669   10.840   36.344   1.00   0.95   1SG   2388       ATOM   2388   N   THR   291   20.901   9.933   37.994   1.00   0.84   1SG   2389       ATOM   2389   CA   THR   291   22.090   10.505   37.440   1.00   0.84   1SG   2390       ATOM   2390   CB   THR   291   23.303   10.370   38.313   1.00   0.84   1SG   2391       ATOM   2391   OG1   THR   291   23.610   9.001   38.524   1.00   0.84   1SG   2392       ATOM   2392   CG2   THR   291   23.015   11.059   39.655   1.00   0.84   1SG   2393       ATOM   2393   C   THR   291   22.363   9.804   36.153   1.00   0.84   1SG   2394       ATOM   2394   O   THR   291   21.549   9.010   35.683   1.00   0.84   1SG   2395       ATOM   2395   N   LEU   292   23.525   10.099   35.537   1.00   1.02   1SG   2396       ATOM   2396   CA   LEU   292   23.853   9.475   34.292   1.00   1.02   1SG   2397       ATOM   2397   CB   LEU   292   25.253   9.842   33.778   1.00   1.02   1SG   2398       ATOM   2398   CG   LEU   292   25.611   9.177   32.438   1.00   1.02   1SG   2399       ATOM   2399   CD2   LEU   292   27.099   9.347   32.102   1.00   1.02   1SG   2400       ATOM   2400   CD1   LEU   292   24.684   9.664   31.311   1.00   1.02   1SG   2401       ATOM   2401   C   LEU   292   23.832   8.009   34.549   1.00   1.02   1SG   2402       ATOM   2402   O   LEU   292   23.177   7.253   33.835   1.00   1.02   1SG   2403       ATOM   2403   N   LEU   293   24.540   7.579   35.602   1.00   1.13   1SG   2404       ATOM   2404   CA   LEU   293   24.512   6.194   35.941   1.00   1.13   1SG   2405       ATOM   2405   CB   LEU   293   25.880   5.629   36.355   1.00   1.13   1SG   2406       ATOM   2406   CG   LEU   293   25.838   4.137   36.732   1.00   1.13   1SG   2407       ATOM   2407   CD2   LEU   293   27.166   3.689   37.364   1.00   1.13   1SG   2408       ATOM   2408   CG1   LEU   293   25.434   3.277   35.517   1.00   1.13   1SG   2409       ATOM   2409   C   LEU   293   23.610   6.087   37.123   1.00   1.13   1SG   2410       ATOM   2410   O   LEU   293   23.980   6.466   38.232   1.00   1.13   1SG   2411       ATOM   2411   N   ASP   294   22.382   5.576   36.913   1.00   0.84   1SG   2412       ATOM   2412   CA   ASP   294   21.466   5.472   38.005   1.00   0.84   1SG   2413       ATOM   2413   CB   ASP   294   20.119   4.829   37.638   1.00   0.84   1SG   2414       ATOM   2414   CG   ASP   294   20.369   3.402   37.175   1.00   0.84   1SG   2415       ATOM   2415   OD1   ASP   294   21.460   3.141   36.603   1.00   0.84   1SG   2416       ATOM   2416   OD2   ASP   294   19.466   2.550   37.386   1.00   0.84   1SG   2417       ATOM   2417   C   ASP   294   22.114   4.624   39.040   1.00   0.84   1SG   2418       ATOM   2418   O   ASP   294   22.796   3.650   38.725   1.00   0.84   1SG   2419       ATOM   2419   N   TYR   295   21.946   5.002   40.317   1.00   0.51   1SG   2420       ATOM   2420   CA   TYR   295   22.554   4.231   41.354   1.00   0.51   1SG   2421       ATOM   2421   CB   TYR   295   23.285   5.112   42.383   1.00   0.51   1SG   2422       ATOM   2422   CG   TYR   295   24.266   4.275   43.128   1.00   0.51   1SG   2423       ATOM   2423   CD1   TYR   295   25.507   4.044   42.581   1.00   0.51   1SG   2424       ATOM   2424   CD2   TYR   295   23.964   3.736   44.356   1.00   0.51   1SG   2425       ATOM   2425   CE1   TYR   295   26.439   3.284   43.244   1.00   0.51   1SG   2426       ATOM   2426   CE2   TYR   295   24.893   2.973   45.025   1.00   0.51   1SG   2427       ATOM   2427   CZ   TYR   295   26.131   2.747   44.470   1.00   0.51   1SG   2428       ATOM   2428   OH   TYR   295   27.085   1.966   45.155   1.00   0.51   1SG   2429       ATOM   2429   C   TYR   295   21.412   3.557   42.037   1.00   0.51   1SG   2430       ATOM   2430   O   TYR   295   20.274   4.006   41.916   1.00   0.51   1SG   2431       ATOM   2431   N   TRP   296   21.680   2.452   42.761   1.00   0.34   1SG   2432       ATOM   2432   CA   TRP   296   20.615   1.762   43.431   1.00   0.34   1SG   2433       ATOM   2433   CB   TRP   296   19.964   2.623   44.526   1.00   0.34   1SG   2434       ATOM   2434   CG   TRP   296   20.882   2.899   45.696   1.00   0.34   1SG   2435       ATOM   2435   CD2   TRP   296   20.795   4.059   46.537   1.00   0.34   1SG   2436       ATOM   2436   CD1   TRP   296   21.936   2.165   46.157   1.00   0.34   1SG   2437       ATOM   2437   NE1   TRP   296   22.509   2.793   47.237   1.00   0.34   1SG   2438       ATOM   2438   CE2   TRP   296   21.818   3.962   47.481   1.00   0.34   1SG   2439       ATOM   2439   CE3   TRP   296   19.937   5.122   46.522   1.00   0.34   1SG   2440       ATOM   2440   CZ2   TRP   296   21.999   4.929   48.427   1.00   0.34   1SG   2441       ATOM   2441   CZ3   TRP   296   20.119   6.094   47.481   1.00   0.34   1SG   2442       ATOM   2442   CH2   TRP   296   21.130   5.999   48.414   1.00   0.34   1SG   2443       ATOM   2443   C   TRP   296   19.588   1.404   42.404   1.00   0.34   1SG   2444       ATOM   2444   O   TRP   296   18.432   1.817   42.472   1.00   0.34   1SG   2445       ATOM   2445   N   GLN   297   20.017   0.598   41.420   1.00   0.25   1SG   2446       ATOM   2446   CA   GLN   297   19.226   0.177   40.302   1.00   0.25   1SG   2447       ATOM   2447   CB   GLN   297   20.029   −0.726   39.349   1.00   0.25   1SG   2448       ATOM   2448   CG   GLN   297   21.285   −0.053   38.792   1.00   0.25   1SG   2449       ATOM   2449   CD   GLN   297   22.062   −1.095   38.000   1.00   0.25   1SG   2450       ATOM   2450   OE1   GLN   297   23.215   −0.881   37.629   1.00   0.25   1SG   2451       ATOM   2451   NE2   GLN   297   21.415   −2.263   37.739   1.00   0.25   1SG   2452       ATOM   2452   C   GLN   297   18.070   −0.633   40.793   1.00   0.25   1SG   2453       ATOM   2453   O   GLN   297   16.961   −0.589   40.222   1.00   0.25   1SG   2454       ATOM   2454   N   ALA   298   18.2   −1.375   41.892   1.00   0.36   1SG   2455       ATOM   2455   CA   ALA   298   17.30   −2.324   42.343   1.00   0.36   1SG   2456       ATOM   2456   CB   ALA   298   17.715   −3.014   43.653   1.00   0.36   1SG   2457       ATOM   2457   C   ALA   298   15.971   −1.683   42.583   1.00   0.36   1SG   2458       ATOM   2458   O   ALA   298   14.953   −2.218   42.146   1.00   0.36   1SG   2459       ATOM   2459   N   LEU   299   15.912   −0.519   43.257   1.00   0.52   1SG   2460       ATOM   2460   CA   LEU   299   14.597   −0.015   43.542   1.00   0.52   1SG   2461       ATOM   2461   CB   LEU   299   14.524   0.960   44.745   1.00   0.52   1SG   2462       ATOM   2462   CG   LEU   299   15.556   2.110   44.795   1.00   0.52   1SG   2463       ATOM   2463   CD2   LEU   299   15.295   3.194   43.742   1.00   0.52   1SG   2464       ATOM   2464   CD1   LEU   299   16.996   1.578   44.813   1.00   0.52   1SG   2465       ATOM   2465   C   LEU   299   13.989   0.587   42.316   1.00   0.52   1SG   2466       ATOM   2466   O   LEU   299   14.513   1.526   41.721   1.00   0.52   1SG   2467       ATOM   2467   N   GLU   300   12.851   0.010   41.882   1.00   0.37   1SG   2468       ATOM   2468   CA   GLU   300   12.188   0.494   40.708   1.00   0.37   1SG   2469       ATOM   2469   CB   GLU   300   10.953   −0.338   40.321   1.00   0.37   1SG   2470       ATOM   2470   CG   GLU   300   11.269   −1.750   39.828   1.00   0.37   1SG   2471       ATOM   2471   CD   GLU   300   9.947   −2.425   39.488   1.00   0.37   1SG   2472       ATOM   2472   OE1   GLU   300   8.886   −1.767   39.662   1.00   0.37   1SG   2473       ATOM   2473   OE2   GLU   300   9.979   −3.606   39.049   1.00   0.37   1SG   2474       ATOM   2474   C   GLU   300   11.692   1.874   40.980   1.00   0.37   1SG   2475       ATOM   2475   O   GLU   300   11.994   2.813   40.244   1.00   0.37   1SG   2476       ATOM   2476   N   ASN   301   10.922   2.032   42.072   1.00   0.35   1SG   2477       ATOM   2477   CA   ASN   301   10.384   3.319   42.395   1.00   0.35   1SG   2478       ATOM   2478   CB   ASN   301   8.887   3.471   42.068   1.00   0.35   1SG   2479       ATOM   2479   CG   ASN   301   8.700   3.487   40.559   1.00   0.35   1SG   2480       ATOM   2480   OD1   ASN   301   9.161   2.595   39.849   1.00   0.35   1SG   2481       ATOM   2481   ND2   ASN   301   7.994   4.534   40.055   1.00   0.35   1SG   2482       ATOM   2482   C   ASN   301   10.490   3.471   43.872   1.00   0.35   1SG   2483       ATOM   2483   O   ASN   301   10.397   2.495   44.615   1.00   0.35   1SG   2484       ATOM   2484   N   SER   302   10.701   4.710   44.348   1.00   0.57   1SG   2485       ATOM   2485   CA   SER   302   10.770   4.854   45.767   1.00   0.57   1SG   2486       ATOM   2486   CB   SER   302   12.111   4.395   46.361   1.00   0.57   1SG   2487       ATOM   2487   OG   SER   302   11.994   4.284   47.772   1.00   0.57   1SG   2488       ATOM   2488   C   SER   302   10.568   6.299   46.086   1.00   0.57   1SG   2489       ATOM   2489   O   SER   302   9.892   7.019   45.350   1.00   0.57   1SG   2490       ATOM   2490   N   ARG   303   11.154   6.741   47.216   1.00   0.69   1SG   2491       ATOM   2491   CA   ARG   303   11.073   8.084   47.714   1.00   0.69   1SG   2492       ATOM   2492   CB   ARG   303   12.134   8.349   48.805   1.00   0.69   1SG   2493       ATOM   2493   CG   ARG   303   12.336   9.806   49.232   1.00   0.69   1SG   2494       ATOM   2494   CD   ARG   303   13.624   10.400   48.658   1.00   0.69   1SG   2495       ATOM   2495   HE   ARG   303   13.988   11.590   49.476   1.00   0.69   1SG   2496       ATOM   2496   CZ   ARG   303   13.614   12.843   49.090   1.00   0.69   1SG   2497       ATOM   2497   NH1   ARG   303   12.861   13.017   47.965   1.00   0.69   1SG   2498       ATOM   2498   NH2   ARG   303   14.011   13.922   49.828   1.00   0.69   1SG   2499       ATOM   2499   C   ARG   303   11.286   9.033   46.581   1.00   0.69   1SG   2500       ATOM   2500   O   ARG   303   12.252   8.911   45.830   1.00   0.69   1SG   2501       ATOM   2501   N   GLY   304   10.360   10.006   46.437   1.00   0.73   1SG   2502       ATOM   2502   CA   GLY   304   10.423   10.979   45.387   1.00   0.73   1SG   2503       ATOM   2503   C   GLY   304   9.446   12.050   45.744   1.00   0.73   1SG   2504       ATOM   2504   O   GLY   304   8.351   11.768   46.228   1.00   0.73   1SG   2505       ATOM   2505   N   GLU   305   9.025   13.318   45.504   1.00   0.80   1SG   2506       ATOM   2506   CA   GLU   305   8.969   14.412   45.853   1.00   0.80   1SG   507       ATOM   2507   CB   GLU   305   9.647   15.405   46.814   1.00   0.80   1SG   2508       ATOM   2508   CG   GLU   305   8.774   16.590   47.227   1.00   0.80   1SG   2509       ATOM   2509   CD   GLU   305   9.595   17.437   48.191   1.00   0.80   1SG   2510       ATOM   2510   OE1   GLU   305   10.787   17.091   48.409   1.00   0.80   1SG   2511       ATOM   2511   OE2   GLU   305   9.044   18.437   48.723   1.00   0.80   1SG   2512       ATOM   2512   C   GLU   305   8.627   15.146   44.597   1.00   0.80   1sg   2513       ATOM   2513   O   GLU   305   9.230   14.929   43.547   1.00   0.80   1SG   2514       ATOM   2514   N   ASP   306   7.608   16.024   44.677   1.00   0.80   1SG   2515       ATOM   2515   CA   ASP   306   7.215   16.812   43.547   1.00   0.80   1SG   2516       ATOM   2516   CB   ASP   306   5.967   17.676   43.812   1.00   0.80   1SG   2517       ATOM   2517   CG   ASP   306   5.545   18.349   42.508   1.00   0.80   1SG   2518       ATOM   2518   OD1   ASP   306   6.204   18.096   41.465   1.00   0.80   1SG   2519       ATOM   2519   OD2   ASP   306   4.555   19.129   42.541   1.00   0.80   1SG   2520       ATOM   2520   C   ASP   306   8.349   17.739   43.260   1.00   0.80   1SG   2521       ATOM   2521   O   ASP   306   8.660   18.030   42.106   1.00   0.80   1SG   2522       ATOM   2522   N   CYS   307   9.019   18.208   44.327   1.00   0.74   1SG   2523       ATOM   2523   CA   CYS   307   10.098   19.137   44.175   1.00   0.74   1SG   2524       ATOM   2524   CB   CYS   307   10.800   19.463   45.504   1.00   0.74   1SG   2525       ATOM   2525   SG   CYS   307   9.709   20.349   46.655   1.00   0.74   1SG   2526       ATOM   2526   C   CYS   307   11.109   18.540   43.250   1.00   0.74   1SG   2527       ATOM   2527   O   CYS   307   11.659   19.239   42.402   1.00   0.74   1SG   2528       ATOM   2528   N   PRO   308   11.379   17.272   43.364   1.00   0.83   1SG   2529       ATOM   2529   CA   PRO   308   12.337   16.707   42.462   1.00   0.83   1SG   2530       ATOM   2530   CD   PRO   308   11.426   16.617   44.659   1.00   0.83   1SG   2531       ATOM   2531   CB   PRO   308   12.848   15.419   43.114   1.00   0.83   1SG   2532       ATOM   2532   CG   PRO   308   11.932   15.204   44.333   1.00   0.83   1SG   2533       ATOM   2533   C   PRO   308   11.714   16.515   41.125   1.00   0.83   1SG   2534       ATOM   2534   O   PRO   308   10.496   16.368   41.038   1.00   0.83   1SG   2535       ATOM   2535   N   PRO   309   12.517   16.546   40.106   1.00   1.05   1SG   2536       ATOM   2536   CA   PRO   309   11.969   16.361   38.796   1.00   1.05   1SG   2537       ATOM   2537   CD   PRO   309   13.615   17.501   40.100   1.00   1.05   1SG   2538       ATOM   2538   CB   PRO   309   12.977   16.967   37.824   1.00   1.05   1SG   2539       ATOM   2539   CG   PRO   309   13.692   18.039   38.662   1.00   1.05   1SG   2540       ATOM   2540   C   PRO   309   11.713   14.913   38.562   1.00   1.05   1SG   2541       ATOM   2541   O   PRO   309   12.330   14.083   39.227   1.00   1.05   1SG   2542       ATOM   2542   N   VAL   310   10.800   14.592   37.627   1.00   1.14   1SG   2543       ATOM   2543   CA   VAL   310   10.499   13.224   37.339   1.00   1.14   1SG   2544       ATOM   2544   CB   VAL   310   9.454   13.067   36.274   1.00   1.14   1SG   2545       ATOM   2545   CG1   VAL   310   9.251   11.568   35.996   1.00   1.14   1SG   2546       ATOM   2546   CG2   VAL   310   8.179   13.794   36.733   1.00   1.14   1SG   2547       ATOM   2547   C   VAL   310   11.778   12.571   36.830   1.00   1.14   1SG   2548       ATOM   2548   O   VAL   310   12.225   11.577   37.462   1.00   1.14   1SG   2549       ATOM   2549   OXT   VAL   310   12.322   13.053   35.800   1.00   1.14   1SG   2550       END                    
     [0588]               TABLE 9                          Consensus polar and hydrophobic interactions in UDP binding sites of glycosyltransferases-UDP complexes:                     Protein   Distance between protein atom and the corresponding ligand atom in A                         Di-   Uracil   Ribose                                                     phosphate   O2   N3   O4   Ring   O2(H)   O3(H)   Ring   PO11   PO21               GnTI*   His190 ND1   Asp144 OD1   Lys186NZ   Cys11-Cys145   Asp212OD1   Asp212OD1   Ile113   Asp213OD1   Asp213OD1           2.7   2.8   5.0   Ile187 3.8   2.8   3.1   4.2   4.0   4.2       SpSA**       Asp39OD1   Arg71NH1   Tyr11   Asp98OD2   Asp98OD2   Thr9   Asp99OD1   Asp99OD1               2.7   3.0   3.5   3.0   3.3   4.5   3.6   4.5       Core2   His131 ND1   Asp99 OD1       Cys5-Cys100   Asp160OD1   Asp160OD1   Ile57   Glu159OE1   Glu159OE2           3.1   2.9       Val128, Ile133   2.9   3.1   4.1   Glu252OE1   Glu253NH                       3.3, 3.9, 4.0               3.7, 3.6   3.7, 2.5                    
     [0589]                               TABLE 10                       Atomic   Atomic Contact on   Atomic Contact on   Distance Between   Nature of       Interaction   Nucleotide Sugar Donor   Enzyme   Atomic Contacts   Interaction                                                    1   Uracil O2   His-190 ND1   2.7 ± 0.5   H8       2   Uracil N3   Asp-144 OD1   2.8 ± 0.5   HB       3   Uracil Ring (stacking)   Cys-115-Cys-145   4.2 ± 0.5   HP               Ile-187   3.8 ± 0.5   HP       4   Uracil O4   Lys-186 NZ   4.5 ± 0.5   HB       5   Ribose ring (stacking)   Ile-113, Ala-114   4.2 ± 0.5   HP       6   Ribose O3′ (H) and   Asp-212 OD1   2.8 ± 0.5   HB           O2′ (H)       3.1 ± 0.5   HB       7   Phosphoryl(O5′-P)O   GIu-211 OE1   4.2 ± 0.5   MM       8   GIcNAcNac   Leu-331   3.2 ± 0.5   HP       9   Nac   Leu-269   3.3 ± 0.5   HP       10   O4   Trp-290 NE1   2.7 ± 0.5   HB       11   O3   Glu 211   2.7 ± 0.5   HB       12   O4   Glu 211   2.7 ± 0.5   HB                    
     [0590]                       TABLE 11                       Atomic   Atomic Contact on Nucleotide           Interaction   Sugar Donor   Atomic Contact on Enzyme                                            2   Uracil O2 (HB)   Asn 406 ND2           Uracil O2 (weak HB)   His 368 NE2       3   Uracil N3 (HB)   Gln 370 OE1       4   Uracil Ring (stacking)   Val 331       5   Ribose O2 (HB)   His 430 NE2       6   Uridine (HI)   Asp 333       7       Pro 407       8   Pyrophosphate   Glu-428 via Mn 2+         9   GlcNAc O6 (HB)   Ser 543 N       10   O6 (HB)   Lys 542 N       11   O4 (HB)   Ser 544 N       12   HI contact   Pro 541       13       Trp 403                    
     [0591]                                   TABLE 12                                   Distance                   Atomic Contacts on       Between Core2L       Atomic Contact on       Atomic   Nucleotide   Atomic Contact on   and   Nature of   Model       Interaction   Sugar Donor   Core2L   UDP-GlcNAc   interaction   (Table 3, 4, and 5)                                                        1   Uracil O2   His-131 ND1   3.1 ± 0.5   HB   His-84 ND1       2   Uracil N3   Asp-99 OD1   2.9 ± 0.5   HB   Asp-52 OD1       3   Uracil Ring (stacking)   Cys-59-Cys-100-   3.3 ± 0.5   HI   Cys-12-Cys-53-       4       Val-128   3.9 ± 0.5   HI   Val-81       5       Ile-133   4.0 ± 0.5   HI   Ile-86       6   Ribose ring (stacking)   Ile-57   4.1 ± 0.5   HI   Ile-10       7   Ribose O3′(H) and   Asp-160 OD1   2.9 ± 0.5   HB   Asp-113 OD1           O2′(H)       3.1 ± 0.5   HB       8   Ribose O3′   Glu-159 OE1   3.1 ± 0.5   HB   Glu-112 OE1       9   Phosphoryl (O5′-P)O   Glu-159-OE2 (Mn)   3.4 ± 0.5   MMI   Glu-112-OE2 (Mn)       10   POa   Glu-159 OE2 (Mn)   3.6 ± 0.5   MMI   Glu-112 OE2 (Mn)       11   PO   Glu-159 OE2 (Mn)   2.9 ± 0.5   MMI   Glu-112 OE2 (Mn)       12   POa   Glu-253 NH (loop)   2.9 ± 0.5   HB   Glu-206 NH (loop)       13   POb   Glu 252 OE1(loop) (Mn)   2.7 ± 0.5   MMI   Glu 205 OE1(loop) (Mn)       14   GlcNAc Nac   Leu-163   4.0 ± 0.5   HI   Leu-116       15   Nac   Val-128   2.5 ± 0.5   HI   Val-81       16   O4(H)   Ser-207 OG   3.5 ± 0.5   HB   Ser-160 OG       17   O3(H)   Lys-157 NZ   3.1 ± 0.5   HB   Lys-110 NZ       18   Ring   Met-135 SD   4.5 ± 0.5   HI   Met-88 SD                                            
     [0592]                       TABLE 13                           Atomic Contacts on Nucleotide   Atomic Contacts        Atomic Interaction   Sugar Donor   on Enzyme                                            1   Uridine   Cys-35-Cys-70       2       Asp-100       3       Leu-106       4       His-112       5       Asn-69       6       Thr-101       7       Leu-86       8       Asp-36       9       Glu-127       10       Leu-33       11   Pyrophosphate   Glu-128       12       Pro-258       13       Glu-253       14       Met-252       15       Ser-190           Pyrophosphate   Loop Coordinates       16   GlcNAc   His-163       17       Leu-192                    
     [0593]               TABLE 14                       CLUSTERING HISTOGRAM                                                            Lowest       Mean   Num           Cluster   Docked       Docked   in   Histogram       Rank   Energy   Run   Energy   Clus   5 10 15 20 25 30 35                                             1   −12.68   5   −12.49   4   ####       2   −11.99   10   −11.84   4   ####       3   −10.51   2   −10.51   1   #       4   −10.09   9   −10.09   1   #                         LOWEST ENERGY DOCKED CONFORMATION from EACH CLUSTER       Residue number will be set to the conformation&#39;s cluster rank.                             MODEL    5                     USER   Run = 5       USER   Cluster Rank = 1       USER   Number of conformations in this cluster = 4       USER                         USER   RMSD from reference structure   = 2.596 A       USER       USER   Estimated Free Energy of Binding   = −9.82 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki   = +6.34e−08 [Temperature = 298.15 K]       USER       USER   Final Docked Energy   = −12.68 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy   = −12.00 kcal/mol       USER   (2) Final Internal Energy of Ligand   = −0.68 kcal/mol       USER   (3) Torsional Free Energy   = +2.18 kcal/mol       USER       USER                     USER   DPF = upp_n.dpf       USER   NEWDPF move udp_n.pdbq       USER   NEWDPF about  −2.429000 18.545000 9.631000       USER   NEWDPF tran0  −0.755828 18.422711 8.990951       USER   NEWDPF quat0  −0.930372 −0.207073 −0.302538 −49.521378       USER   NEWDPF ndihe  7       USER   NEWDPF dihe0  −68.02 −166.44 180.00 130.66 −11.25 20.96 −12.26       USER                                                                     USER               Rank   x   y   z   vdW   Elec   q   RMS               ATOM   1   C1 —     UDP   1   −0.675   18.074   7.615   −0.62   +0.31   +0.324   2.596       ATOM   2   C5   UDP   1   0.154   21.501   6.381   −0.59   +0.00   +0.000   2.596       ATOM   3   C6   UDP   1   0.198   20.325   7.027   −0.51   +0.00   +0.000   2.596       ATOM   4   C2 —     UDP   1   0.682   17.374   7.524   −0.61   +0.09   +0.113   2.596       ATOM   5   C3 —     UDP   1   0.636   16.510   8.806   −0.68   +0.08   +0.113   2.596       ATOM   6   C4   UDP   1   −0.904   21.757   5.455   −0.67   +0.25   +0.396   2.596       ATOM   7   O4 —     UDP   1   −0.756   18.423   8.991   −0.08   −0.23   −0.227   2.596       ATOM   8   O2   UDP   1   −2.660   18.656   5.808   −0.52   −0.68   −0.396   2.596       ATOM   9   O4   UDP   1   −1.084   22.780   4.795   −0.13   −0.26   −0.396   2.596       ATOM   10   C4 —     UDP   1   −0.166   17.360   9.790   −0.64   +0.10   +0.113   2.596       ATOM   11   N1   UDP   1   −0.763   19.334   6.864   −0.37   −0.20   −0.211   2.596       ATOM   12   C2   UDP   1   −1.796   19.518   5.987   −0.78   +0.39   +0.396   2.596       ATOM   13   N3   UDP   1   −1.831   20.721   5.329   −0.46   −0.23   −0.440   2.596       ATOM   14   H3   UDP   1   −2.615   20.873   4.678   −0.26   −0.12   +0.440   2.596       ATOM   15   O2 —     UDP   1   0.735   16.544   6.388   −0.22   −0.31   −0.537   2.596       ATOM   16   HO2 —     UDP   1   0.506   15.576   6.658   −0.09   +0.04   +0.424   2.596       ATOM   17   O3 —     UDP   1   −0.096   15.325   8.485   −0.34   −0.29   −0.537   2.596       ATOM   18   HO3 —     UDP   1   0.533   14.642   8.040   −0.28   −0.11   +0.424   2.596       ATOM   19   C5 —     UDP   1   0.700   17.993   10.878   −0.43   +0.12   +0.113   2.596       ATOM   20   O5 —     UDP   1   1.861   18.516   10.261   +0.00   −0.42   −0.368   2.596       ATOM   21   PA   UDP   1   3.402   18.219   10.424   −0.53   +1.57   +1.019   2.596       ATOM   22   O1A   UDP   1   3.588   16.741   10.365   −0.64   −0.51   −0.255   2.596       ATOM   23   O2A   UDP   1   4.157   19.066   9.449   −0.44   −0.51   −0.255   2.596       ATOM   24   O3A   UDP   1   3.496   18.715   11.936   +0.04   −0.69   −0.510   2.596       ATOM   25   PB   UDP   1   3.787   20.140   12.603   −0.50   +1.20   +1.019   2.596       ATOM   26   O2B   UDP   1   5.247   20.270   12.363   −0.30   −0.36   −0.255   2.596       ATOM   27   O3B   UDP   1   3.234   20.304   13.972   +0.05   −0.23   −0.255   2.596       ATOM   28   O1B   UDP   1   2.944   21.191   11.710   −0.08   −0.32   −0.255   2.596       TER                 ENDMDL                             MODEL    6                     USER   Run = 6       USER   Cluster Rank = 1       USER   Number of conformations in this cluster = 4       USER                         USER   RMSD from reference structure   = 2.637 A       USER       USER   Estimated Free Energy of Binding   = −9.66 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki   = +8.31e−08 [Temperature = 298.15 K]       USER       USER   Final Docked Energy   = −12.67 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy   = −11.84 kcal/mol       USER   (2) Final Internal Energy of Ligand   = −0.84 kcal/mol       USER   (3) Torsional Free Energy   = +2.18 kcal/mol       USER       USER                     USER   DPF = upp_n.dpf       USER   NEWDPF move udp_n.pdbq       USER   NEWDPF about  −2.429000 18.545000 9.631000       USER   NEWDPF tran  −0.451299 18.203106 9.086235       USER   NEWDPF quat0  0.941373 0.334495 −0.043941 54.667631       USER   NEWDPF ndihe  7       USER   NEWDPF dihe  −10.49 −173.33 −27.76 −55.41 −66.29 10.40 23.25       USER                                                                     USER               Rank   x   y   z   vdW   Elec   q   RMS               ATOM   1   C1 —     UDP   1   −0.784   17.952   7.726   −0.63   +0.31   +0.324   2.637       ATOM   2   C5   UDP   1   0.457   21.216   6.400   −0.52   +0.00   +0.000   2.637       ATOM   3   C6   UDP   1   0.396   20.011   6.988   −0.52   +0.00   +0.000   2.637       ATOM   4   C2 —     UDP   1   0.323   16.994   7.281   −0.69   +0.08   +0.113   2.637       ATOM   5   C3 —     UDP   1   0.399   16.063   8.513   −0.69   +0.07   +0.113   2.637       ATOM   6   C4   UDP   1   −0.710   21.757   5.778   −0.67   +0.27   +0.396   2.637       ATOM   7   O4 —     UDP   1   −0.451   18.203   9.086   −0.07   −0.22   −0.227   2.637       ATOM   8   O2   UDP   1   −2.967   19.070   6.492   −0.47   −0.78   −0.396   2.637       ATOM   9   O4   UDP   1   −0.813   22.842   5.208   −0.12   −0.29   −0.396   2.637       ATOM   10   C4 —     UDP   1   0.065   16.983   9.686   −0.64   +0.10   +0.113   2.637       ATOM   11   N1   UDP   1   −0.771   19.256   7.050   −0.37   −0.20   −0.211   2.637       ATOM   12   C2   UDP   1   −1.918   19.718   6.467   −0.80   +0.40   +0.396   2.637       ATOM   13   N3   UDP   1   −1.844   20.948   5.866   −0.51   −0.27   −0.440   2.637       ATOM   14   H3   UDP   1   −2.708   21.310   5.437   −0.25   +0.02   +0.440   2.637       ATOM   15   O2 —     UDP   1   −0.084   16.261   6.150   −0.26   −0.34   −0.537   2.637       ATOM   16   HO2   UDP   1   −1.077   16.005   6.244   +0.03   +0.32   +0.424   2.637       ATOM   17   O3 —     UDP   1   −0.632   15.084   8.361   −0.30   −0.32   −0.537   2.637       ATOM   18   HO3 —     UDP   1   −0.339   14.382   7.667   −0.31   +0.02   +0.424   2.637       ATOM   19   C5 —     UDP   1   1.286   17.337   10.535   −0.46   +0.11   +0.113   2.637       ATOM   20   O5 —     UDP   1   1.996   18.363   9.869   +0.00   −0.42   −0.368   2.637       ATOM   21   PA   UDP   1   3.511   18.549   9.470   −0.55   +1.63   +1.019   2.637       ATOM   22   O1A   UDP   1   4.280   17.420   10.067   −0.64   −0.57   −0.255   2.637       ATOM   23   O2A   UDP   1   3.592   18.756   7.990   −0.17   −0.36   −0.255   2.637       ATOM   24   O3A   UDP   1   3.737   19.871   10.331   −0.26   −0.88   −0.510   2.637       ATOM   25   PB   UDP   1   4.114   20.126   11.865   −0.49   +1.47   +1.019   2.637       ATOM   26   O2B   UDP   1   5.576   19.861   11.843   −0.33   −0.39   −0.255   2.637       ATOM   27   O3B   UDP   1   3.240   19.425   12.839   +0.06   −0.29   −0.255   2.637       ATOM   28   O1B   UDP   1   3.800   21.692   12.110   −0.32   −0.35   −0.255   2.637       TER                 ENDMDL                             MODEL    3                     USER   Run = 3       USER   Cluster Rank = 1       USER   Number of conformations in this cluster = 4       USER                         USER   RMSD from reference structure   = 2.692 A       USER       USER   Estimated Free Energy of Binding   = −9.78 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki   = +6.78e−08 [Temperature = 298.15 K]       USER       USER   Final Docked Energy   = −12.49 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy   = −11.96 kcal/mol       USER   (2) Final Internal Energy of Ligand   = −0.53 kcal/mol       USER   (3) Torsional Free Energy   = +2.18 kcal/mol       USER       USER                     USER   DPF = upp_n.dpf       USER   NEWDPF move udp_n.pdbq       USER   NEWDPF about  −2.429000 18.545000 9.631000       USER   NEWDPF tran  −0.441262 18.326362 8.972435       USER   NEWDPF quat0  0.924008 0.380234 −0.040389 54.117552       USER   NEWDPF ndihe  7       USER   NEWDPF dihe  172.93 −120.63 −164.74 −29.15 −23.91 −27.01 −0.87       USER                                                                     USER               Rank   x   y   z   vdW   Elec   q   RMS               ATOM   1   C1 —     UDP   1   −0.811   18.038   7.630   −0.63   +0.31   +0.324   2.692       ATOM   2   C5   UDP   1   0.307   21.300   6.195   −0.56   +0.00   +0.000   2.692       ATOM   3   C6   UDP   1   0.294   20.106   6.809   −0.54   +0.00   +0.000   2.692       ATOM   4   C2 —     UDP   1   0.303   17.096   7.169   −0.69   +0.08   +0.113   2.692       ATOM   5   C3 —     UDP   1   0.441   16.194   8.417   −0.68   +0.07   +0.113   2.692       ATOM   6   C4   UDP   1   −0.892   21.799   5.599   −0.68   +0.26   +0.396   2.692       ATOM   7   O4 —     UDP   1   −0.441   18.326   8.972   −0.06   −0.22   −0.227   2.692       ATOM   8   O2   UDP   1   −3.060   19.077   6.445   −0.44   −0.81   −0.396   2.692       ATOM   9   O4   UDP   1   −1.040   22.869   5.010   −0.13   −0.27   −0.396   2.692       ATOM   10   C4 —     UDP   1   0.123   17.132   9.581   −0.63   +0.10   +0.113   2.692       ATOM   11   N1   UDP   1   −0.852   19.327   6.926   −0.37   −0.20   −0.211   2.692       ATOM   12   C2   UDP   1   −2.028   19.748   6.371   −0.81   +0.40   +0.396   2.692       ATOM   13   N3   UDP   1   −2.003   20.966   5.742   −0.50   −0.24   −0.440   2.692       ATOM   14   H3   UDP   1   −2.889   21.298   5.334   −0.27   −0.08   +0.440   2.692       ATOM   15   O2 —     UDP   1   −0.123   16.329   6.068   −0.24   −0.36   −0.537   2.692       ATOM   16   HO2 —     UDP   1   0.669   16.181   5.424   +0.02   +0.27   +0.424   2.692       ATOM   17   O3 —     UDP   1   −0.570   15.188   8.321   −0.30   −0.31   −0.537   2.692       ATOM   18   HO3 —     UDP   1   −0.145   14.260   8.455   −0.36   +0.29   +0.424   2.692       ATOM   19   C5 —     UDP   1   1.362   17.534   10.381   −0.51   +0.12   +0.113   2.692       ATOM   20   O5 —     UDP   1   2.294   18.104   9.483   −0.02   −0.44   −0.368   2.692       ATOM   21   PA   UDP   1   3.824   18.474   9.600   −0.55   +1.76   +1.019   2.692       ATOM   22   O1A   UDP   1   4.480   17.433   10.442   −0.66   −0.61   −0.255   2.692       ATOM   23   O2A   UDP   1   4.362   18.714   8.225   −0.31   −0.47   −0.255   2.692       ATOM   24   O3A   UDP   1   3.597   19.798   10.457   −0.21   −0.83   −0.510   2.692       ATOM   25   PB   UDP   1   3.931   20.191   11.972   −0.51   +1.40   +1.019   2.692       ATOM   26   O2B   UDP   1   3.166   19.151   12.707   +0.07   −0.29   −0.255   2.692       ATOM   27   O3B   UDP   1   3.740   21.629   12.292   −0.32   −0.33   −0.255   2.692       ATOM   28   O1B   UDP   1   5.525   19.965   12.113   −0.28   −0.37   −0.255   2.692       TER                 ENDMDL                             MODEL    7                     USER   Run = 7       USER   Cluster Rank = 1       USER   Number of conformations in this cluster = 4       USER                         USER   RMSD from reference structure   = 2.524 A       USER       USER   Estimated Free Energy of Binding   = −9.52 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki   = +1.04e−07 [Temperature = 298.15 K]       USER       USER   Final Docked Energy   = −12.10 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy   = −11.70 kcal/mol       USER   (2) Final Internal Energy of Ligand   = −0.40 kcal/mol       USER   (3) Torsional Free Energy   = +2.18 kcal/mol       USER       USER                     USER   DPF = upp_n.dpf       USER   NEWDPF move udp_n.pdbq       USER   NEWDPF about  −2.429000 18.545000 9.631000       USER   NEWDPF tran  −0.795355 18.167744 8.740053       USER   NEWDPF quat0  0.963898 0.193298 0.183131 52.736620       USER   NEWDPF ndihe  7       USER   NEWDPF dihe  −109.32 −172.52 −147.46 −10.71 −1.98 −38.43 −10.62       USER                                                                     USER               Rank   x   y   z   vdW   Elec   q   RMS               ATOM   1   C1 —     UDP   1   −0.804   17.916   7.340   −0.66   +0.31   +0.324   2.524       ATOM   2   C5   UDP   1   0.271   21.341   6.309   −0.56   +0.00   +0.000   2.524       ATOM   3   C6   UDP   1   0.239   20.121   6.869   −0.54   +0.00   +0.000   2.524       ATOM   4   C2 —     UDP   1   0.481   17.111   7.135   −0.68   +0.08   +0.113   2.524       ATOM   5   C3 —     UDP   1   0.414   16.163   8.355   −0.66   +0.07   +0.113   2.524       ATOM   6   C4   UDP   1   −0.799   21.753   5.456   −0.65   +0.25   +0.396   2.524       ATOM   7   O4 —     UDP   1   −0.795   18.168   8.740   −0.07   −0.22   −0.227   2.524       ATOM   8   O2   UDP   1   −2.805   18.795   5.678   −0.35   −0.71   −0.396   2.524       ATOM   9   O4   UDP   1   −0.916   22.833   4.878   −0.12   −0.27   −0.396   2.524       ATOM   10   C4 —     UDP   1   −0.268   17.003   9.433   −0.68   +0.10   +0.113   2.524       ATOM   11   N1   UDP   1   −0.813   19.230   6.684   −0.38   −0.20   −0.211   2.524       ATOM   12   C2   UDP   1   −1.862   19.565   5.874   −0.78   +0.38   +0.396   2.524       ATOM   13   N3   UDP   1   −1.818   20.811   5.303   −0.46   −0.22   −0.440   2.524       ATOM   14   H3   UDP   1   −2.612   21.078   4.703   −0.26   −0.17   +0.440   2.524       ATOM   15   O2 —     UDP   1   0.412   16.365   5.943   −0.25   −0.33   −0.537   2.524       ATOM   16   HO2 —     UDP   1   0.793   15.422   6.105   −0.07   +0.01   +0.424   2.524       ATOM   17   O3 —     UDP   1   −0.433   15.070   7.989   −0.21   −0.23   −0.537   2.524       ATOM   18   HO3 —     UDP   1   0.086   14.421   7.382   −0.37   −0.13   +0.424   2.524       ATOM   19   C5 —     UDP   1   0.696   17.479   10.519   −0.43   +0.11   +0.113   2.524       ATOM   20   O5 —     UDP   1   1.856   17.980   9.883   −0.01   −0.41   −0.368   2.524       ATOM   21   PA   UDP   1   3.212   18.583   10.420   −0.53   +1.47   +1.019   2.524       ATOM   22   O1A   UDP   1   3.849   17.558   11.294   −0.34   −0.49   −0.255   2.524       ATOM   23   O2A   UDP   1   3.994   19.107   9.257   −0.41   −0.50   −0.255   2.524       ATOM   24   O3A   UDP   1   2.534   19.712   11.318   +0.00   −0.62   −0.510   2.524       ATOM   25   PB   UDP   1   2.979   20.452   12.665   −0.51   +1.13   +1.019   2.524       ATOM   26   O2B   UDP   1   3.534   19.314   13.441   +0.09   −0.27   −0.255   2.524       ATOM   27   O3B   UDP   1   1.937   21.328   13.260   −0.03   −0.26   −0.255   2.524       ATOM   28   O1B   UDP   1   4.140   21.478   12.205   −0.29   −0.38   −0.255   2.524       TER                 ENDMDL                             MODEL   10                     USER   Run = 10       USER   Cluster Rank = 2       USER   Number of conformations in this cluster = 4       USER                         USER   RMSD from reference structure   = 2.584 A       USER       USER   Estimated Free Energy of Binding   = −8.95 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki   = +2.77e−07 [Temperature = 298.15 K]       USER       USER   Final Docked Energy   = −11.99 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy   = −11.12 kcal/mol       USER   (2) Final Internal Energy of Ligand   = −0.87 kcal/mol       USER   (3) Torsional Free Energy   = +2.18 kcal/mol       USER       USER                     USER   DPF = upp_n.dpf       USER   NEWDPF move udp_n.pdbq       USER   NEWDPF about  −2.429000 18.545000 9.631000       USER   NEWDPF tran  −0.180274 18.566620 9.252676       USER   NEWDPF quat0  −0.838918 −0.544110 −0.012656 −50.768828       USER   NEWDPF ndihe  7       USER   NEWDPF dihe  −87.11 −161.05 −27.98 155.46 −165.28 −35.08 −179.90       USER                                                                     USER               Rank   x   y   z   vdW   Elec   q   RMS               ATOM   1   C1 —     UDP   2   −0.618   18.089   7.986   −0.61   +0.31   +0.324   2.584       ATOM   2   C5   UDP   2   −0.011   21.271   6.126   −0.60   +0.00   +0.000   2.584       ATOM   3   C6   UDP   2   0.166   20.160   6.860   −0.55   +0.00   +0.000   2.584       ATOM   4   C2 —     UDP   2   0.561   17.230   7.525   −0.64   +0.09   +0.113   2.584       ATOM   5   C3 —     UDP   2   0.902   16.495   8.843   −0.66   +0.08   +0.113   2.584       ATOM   6   C4   UDP   2   −1.304   21.566   5.594   −0.72   +0.24   +0.396   2.584       ATOM   7   O4 —     UDP   2   −0.180   18.567   9.253   −0.05   −0.22   −0.227   2.584       ATOM   8   O2   UDP   2   −3.060   18.735   6.910   −0.39   −0.88   −0.396   2.584       ATOM   9   O4   UDP   2   −1.624   22.539   4.914   −0.16   −0.20   −0.396   2.584       ATOM   10   C4 —     UDP   2   0.568   17.518   9.927   −0.57   +0.11   +0.113   2.584       ATOM   11   N1   UDP   2   −0.866   19.278   7.160   −0.37   −0.20   −0.211   2.584       ATOM   12   C2   UDP   2   −2.124   19.503   6.674   −0.82   +0.46   +0.396   2.584       ATOM   13   N3   UDP   2   −2.294   20.638   5.923   −0.53   −0.28   −0.440   2.584       ATOM   14   H3   UDP   2   −3.242   20.823   5.565   −0.28   +0.02   +0.440   2.584       ATOM   15   O2 —     UDP   2   0.144   16.300   6.553   −0.27   −0.31   −0.537   2.584       ATOM   16   HO2 —     UDP   2   0.256   15.344   6.920   −0.12   +0.01   +0.424   2.584       ATOM   17   O3 —     UDP   2   0.013   15.380   8.943   −0.32   −0.35   −0.537   2.584       ATOM   18   HO3 —     UDP   2   0.432   14.564   8.475   −0.32   +0.12   +0.424   2.584       ATOM   19   C5 —     UDP   2   1.809   18.140   10.566   −0.49   +0.13   +0.113   2.584       ATOM   20   O5 —     UDP   2   1.743   17.911   11.960   +0.01   −0.44   −0.368   2.584       ATOM   21   PA   UDP   2   2.639   18.367   13.177   −0.33   +1.14   +1.019   2.584       ATOM   22   O1A   UDP   2   3.444   17.191   13.613   +0.02   −0.28   −0.255   2.584       ATOM   23   O2A   UDP   2   3.363   19.618   12.793   +0.04   −0.29   −0.255   2.584       ATOM   24   O3A   UDP   2   1.425   18.594   14.185   −0.16   −0.60   −0.510   2.584       ATOM   25   PB   UDP   2   0.187   19.608   14.196   −0.59   +1.21   +1.019   2.584       ATOM   26   O2B   UDP   2   −0.715   18.961   13.209   −0.43   −0.45   −0.255   2.584       ATOM   27   O3B   UDP   2   0.561   21.038   14.045   −0.07   −0.25   −0.255   2.584       ATOM   28   O1B   UDP   2   −0.408   19.513   15.695   −0.16   −0.17   −0.255   2.584       TER                 ENDMDL                             MODEL    4                     USER   Run = 4       USER   Cluster Rank = 2       USER   Number of conformations in this cluster = 4       USER                         USER   RMSD from reference structure   = 2.673 A       USER       USER   Estimated Free Energy of Binding   = −9.07 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki   = +2.24e−07 [Temperature = 298.15 K]       USER       USER   Final Docked Energy   = −11.96 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy   = −11.25 kcal/mol       USER   (2) Final Internal Energy of Ligand   = −0.71 kcal/mol       USER   (3) Torsional Free Energy   = +2.18 kcal/mol       USER       USER                     USER   DPF = upp_n.dpf       USER   NEWDPF move udp_n.pdbq       USER   NEWDPF about  −2.429000 18.545000 9.631000       USER   NEWDPF tran  −0.136219 18.367965 9.164478       USER   NEWDPF quat0  0.856724 0.515677 −0.010049 54.901151       USER   NEWDPF ndihe  7       USER   NEWDPF dihe  180.00 170.97 −156.14 102.29 104.63 −38.50 −180.00       USER                                                                     USER               Rank   x   y   z   vdW   Elec   q   RMS               ATOM   1   C1 —     UDP   2   −0.617   17.995   7.879   −0.62   +0.31   +0.324   2.673       ATOM   2   C5   UDP   2   0.051   21.281   6.232   −0.59   +0.00   +0.000   2.673       ATOM   3   C6   UDP   2   0.208   20.116   6.881   −0.54   +0.00   +0.000   2.673       ATOM   4   C2 —     UDP   2   0.523   17.135   7.330   −0.66   +0.08   +0.113   2.673       ATOM   5   C3 —     UDP   2   0.870   16.299   8.584   −0.65   +0.07   +0.113   2.673       ATOM   6   C4   UDP   2   −1.243   21.651   5.754   −0.73   +0.25   +0.396   2.673       ATOM   7   O4 —     UDP   2   −0.136   18.368   9.164   −0.04   −0.22   −0.227   2.673       ATOM   8   O2   UDP   2   −3.060   18.790   6.910   −0.41   −0.86   −0.396   2.673       ATOM   9   O4   UDP   2   −1.547   22.680   5.151   −0.15   −0.23   −0.396   2.673       ATOM   10   C4 —     UDP   2   0.593   17.252   9.746   −0.59   +0.10   +0.113   2.673       ATOM   11   N1   UDP   2   −0.845   19.247   7.144   −0.37   −0.20   −0.211   2.673       ATOM   12   C2   UDP   2   −2.105   19.544   6.706   −0.82   +0.45   +0.396   2.673       ATOM   13   N3   UDP   2   −2.255   20.733   6.040   −0.55   −0.29   −0.440   2.673       ATOM   14   H3   UDP   2   −3.205   20.972   5.720   −0.28   +0.07   +0.440   2.673       ATOM   15   O2 —     UDP   2   0.056   16.290   6.305   −0.27   −0.33   −0.537   2.673       ATOM   16   HO2 —     UDP   2   0.823   16.090   5.647   +0.01   +0.23   +0.424   2.673       ATOM   17   O3 —     UDP   2   −0.052   15.207   8.627   −0.36   −0.30   −0.537   2.673       ATOM   18   HO3 —     UDP   2   0.057   14.632   7.780   −0.35   +0.00   +0.424   2.673       ATOM   19   C5 —     UDP   2   1.867   17.789   10.396   −0.51   +0.13   +0.113   2.673       ATOM   20   O5 —     UDP   2   1.823   17.466   11.772   +0.04   −0.41   −0.368   2.673       ATOM   21   PA   UDP   2   2.794   17.750   12.983   −0.27   +1.15   +1.019   2.673       ATOM   22   O1A   UDP   2   2.039   17.490   14.242   −0.01   −0.27   −0.255   2.673       ATOM   23   O2A   UDP   2   4.070   17.003   12.757   −0.28   −0.47   −0.255   2.673       ATOM   24   O3A   UDP   2   2.899   19.321   12.732   +0.06   −0.58   −0.510   2.673       ATOM   25   PB   UDP   2   4.116   20.290   12.360   −0.51   +1.31   +1.019   2.673       ATOM   26   O2B   UDP   2   5.116   19.890   13.384   +0.01   −0.26   −0.255   2.673       ATOM   27   O3B   UDP   2   3.740   21.718   12.198   −0.32   −0.34   −0.255   2.673       ATOM   28   O1B   UDP   2   4.569   19.831   10.879   −0.43   −0.47   −0.255   2.673       TER                 ENDMDL                             MODEL    8                     USER   Run = 8       USER   Cluster Rank = 2       USER   Number of conformations in this cluster = 4       USER                         USER   RMSD from reference structure   = 2.584 A       USER       USER   Estimated Free Energy of Binding   = −8.75 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki   = +3.87e−07 [Temperature = 298.15 K]       USER       USER   Final Docked Energy   = −11.83 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy   = −10.93 kcal/mol       USER   (2) Final Internal Energy of Ligand   = −0.91 kcal/mol       USER   (3) Torsional Free Energy   = +2.18 kcal/mol       USER       USER                     USER   DPF = upp_n.dpf       USER   NEWDPF move udp_n.pdbq       USER   NEWDPF about  −2.429000 18.545000 9.631000       USER   NEWDPF tran  −0.022664 18.446691 9.057004       USER   NEWDPF quat0  0.767388 0.618852 −0.167745 57.739009       USER   NEWDPF ndihe  7       USER   NEWDPF dihe  −58.71 178.16 19.94 37.66 155.46 23.04 178.89       USER                                                                     USER               Rank   x   y   z   vdW   Elec   q   RMS               ATOM   1   C1 —     UDP   2   −0.747   18.034   7.905   −0.62   +0.31   +0.324   2.584       ATOM   2   C5   UDP   2   −0.154   21.145   5.923   −0.59   +0.00   +0.000   2.584       ATOM   3   C6   UDP   2   0.034   20.014   6.622   −0.56   +0.00   +0.000   2.584       ATOM   4   C2 —     UDP   2   0.216   17.051   7.236   −0.70   +0.08   +0.113   2.584       ATOM   5   C3 —     UDP   2   0.720   16.270   8.472   −0.66   +0.07   +0.113   2.584       ATOM   6   C4   UDP   2   −1.483   21.588   5.646   −0.74   +0.23   +0.396   2.584       ATOM   7   O4 —     UDP   2   −0.023   18.447   9.057   −0.03   −0.22   −0.227   2.584       ATOM   8   O2   UDP   2   −3.262   18.963   7.310   −0.41   −0.79   −0.396   2.584       ATOM   9   O4   UDP   2   −1.816   22.599   5.027   −0.16   −0.20   −0.396   2.584       ATOM   10   C4 —     UDP   2   0.718   17.314   9.588   −0.59   +0.10   +0.113   2.584       ATOM   11   N1   UDP   2   −1.014   19.251   7.127   −0.38   −0.21   −0.211   2.584       ATOM   12   C2   UDP   2   −2.308   19.622   6.889   −0.84   +0.47   +0.396   2.584       ATOM   13   N3   UDP   2   −2.490   20.776   6.170   −0.56   −0.29   −0.440   2.584       ATOM   14   H3   UDP   2   −3.462   21.070   5.999   −0.27   +0.11   +0.440   2.584       ATOM   15   O2 —     UDP   2   −0.482   16.184   6.373   −0.24   −0.36   −0.537   2.584       ATOM   16   HO2 —     UDP   2   −0.823   15.371   6.905   −0.04   +0.20   +0.424   2.584       ATOM   17   O3 —     UDP   2   −0.254   15.262   8.755   −0.37   −0.35   −0.537   2.584       ATOM   18   HO3 —     UDP   2   −0.250   14.560   8.002   −0.31   +0.13   +0.424   2.584       ATOM   19   C5 —     UDP   2   2.122   17.785   9.968   −0.52   +0.13   +0.113   2.584       ATOM   20   O5 —     UDP   2   2.289   17.578   11.357   −0.02   −0.43   −0.368   2.584       ATOM   21   PA   UDP   2   2.538   18.549   12.576   −0.37   +1.19   +1.019   2.584       ATOM   22   O1A   UDP   2   3.440   17.852   13.536   +0.07   −0.29   −0.255   2.584       ATOM   23   O2A   UDP   2   2.964   19.881   12.044   −0.01   −0.31   −0.255   2.584       ATOM   24   O3A   UDP   2   1.038   18.507   13.115   −0.13   −0.78   −0.510   2.584       ATOM   25   PB   UDP   2   0.310   19.172   14.375   −0.53   +1.25   +1.019   2.584       ATOM   26   O2B   UDP   2   −0.818   19.873   13.710   −0.29   −0.43   −0.255   2.584       ATOM   27   O3B   UDP   2   1.217   19.910   15.292   +0.01   −0.18   −0.255   2.584       ATOM   28   O1B   UDP   2   −0.208   17.921   15.257   −0.22   −0.32   −0.255   2.584       TER                 ENDMDL                             MODEL    1                     USER   Run = 1       USER   Cluster Rank = 2       USER   Number of conformations in this cluster = 4       USER                         USER   RMSD from reference structure   = 2.605 A       USER       USER   Estimated Free Energy of Binding   = −8.68 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki   = +4.35e−07 [Temperature = 298.15 K]       USER       USER   Final Docked Energy   = −11.56 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy   = −10.86 kcal/mol       USER   (2) Final Internal Energy of Ligand   = −0.71 kcal/mol       USER   (3) Torsional Free Energy   = +2.18 kcal/mol       USER       USER                     USER   DPF = upp_n.dpf       USER   NEWDPF move udp_n.pdbq       USER   NEWDPF about  −2.429000 18.545000 9.631000       USER   NEWDPF tran  0.159626 18.707810 8.915643       USER   NEWDPF quat0  0.740916 0.642215 −0.196480 53.848304       USER   NEWDPF ndihe  7       USER   NEWDPF dihe  −146.03 −167.95 149.21 −79.10 −145.02 −41.30 149.16       USER                                                                     USER               Rank   x   y   z   vdW   Elec   q   RMS               ATOM   1   C1 —     UDP   2   −0.549   18.202   7.791   −0.60   +0.31   +0.324   2.605       ATOM   2   C5   UDP   2   0.058   21.149   5.577   −0.51   +0.00   +0.000   2.605       ATOM   3   C6   UDP   2   0.241   20.078   6.365   −0.54   +0.00   +0.000   2.605       ATOM   4   C2 —     UDP   2   0.425   17.173   7.214   −0.67   +0.08   +0.113   2.605       ATOM   5   C3 —     UDP   2   0.916   16.495   8.514   −0.64   +0.08   +0.113   2.605       ATOM   6   C4   UDP   2   −1.270   21.564   5.250   −0.66   +0.21   +0.396   2.605       ATOM   7   O4 —     UDP   2   0.160   18.708   8.916   −0.02   −0.22   −0.227   2.605       ATOM   8   O2   UDP   2   −3.060   19.071   7.095   −0.50   −0.74   −0.396   2.605       ATOM   9   O4   UDP   2   −1.598   22.521   4.549   −0.14   −0.18   −0.396   2.605       ATOM   10   C4 —     UDP   2   0.898   17.623   9.543   −0.56   +0.11   +0.113   2.605       ATOM   11   N1   UDP   2   −0.811   19.353   6.916   −0.37   −0.20   −0.211   2.605       ATOM   12   C2   UDP   2   −2.103   19.699   6.635   −0.82   +0.43   +0.396   2.605       ATOM   13   N3   UDP   2   −2.280   20.791   5.825   −0.51   −0.25   −0.440   2.605       ATOM   14   H3   UDP   2   −3.251   21.067   5.620   −0.27   −0.03   +0.440   2.605       ATOM   15   O2 —     UDP   2   −0.260   16.239   6.414   −0.27   −0.34   −0.537   2.605       ATOM   16   HO2 —     UDP   2   0.393   15.502   6.110   −0.04   +0.11   +0.424   2.605       ATOM   17   O3 —     UDP   2   −0.058   15.508   8.864   −0.31   −0.35   −0.537   2.605       ATOM   18   HO3 —     UDP   2   0.110   14.651   8.318   −0.31   +0.15   +0.424   2.605       ATOM   19   C5 —     UDP   2   2.295   18.129   9.902   −0.51   +0.14   +0.113   2.605       ATOM   20   O5 —     UDP   2   2.237   18.683   11.202   +0.02   −0.44   −0.368   2.605       ATOM   21   PA   UDP   2   3.316   19.335   12.151   −0.45   +1.26   +1.019   2.605       ATOM   22   O1A   UDP   2   3.995   18.233   12.890   +0.03   −0.34   −0.255   2.605       ATOM   23   O2A   UDP   2   4.160   20.269   11.342   −0.43   −0.42   −0.255   2.605       ATOM   24   O3A   UDP   2   2.265   20.059   13.106   +0.04   −0.54   −0.510   2.605       ATOM   25   PB   UDP   2   1.096   19.518   14.055   −0.47   +1.10   +1.019   2.605       ATOM   26   O2B   UDP   2   −0.103   19.862   13.248   −0.18   −0.34   −0.255   2.605       ATOM   27   03B   UDP   2   1.200   19.957   15.470   +0.01   −0.16   −0.255   2.605       ATOM   28   O1B   UDP   2   1.327   17.920   14.120   −0.22   −0.36   −0.255   2.605       TER                 ENDMDL                             MODEL    2                     USER   Run = 2       USER   Cluster Rank = 3       USER   Number of conformations in this cluster = 1       USER                         USER   RMSD from reference structure   = 4.338 A       USER       USER   Estimated Free Energy of Binding   = −7.33 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki   = +4.26e−06 [Temperature = 298.15 K]       USER       USER   Final Docked Energy   = −10.51 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy   = −9.51 kcal/mol       USER   (2) Final Internal Energy of Ligand   = −1.01 kcal/mol       USER   (3) Torsional Free Energy   = +2.18 kcal/mol       USER       USER                     USER   DPF = upp_n.dpf       USER   NEWDPF move udp_n.pdbq       USER   NEWDPF about  −2.429000 18.545000 9.631000       USER   NEWDPF tran  2.065615 17.873441 12.053676       USER   NEWDPF quat0  −0.053248 −0.487642 −0.871418 −92.317993       USER   NEWDPF ndihe  7       USER   NEWDPF dihe  −61.40 −99.56 −177.90 −53.55 163.72 47.50 140.73       USER                                                                     USER               Rank   x   y   z   vdW   Elec   q   RMS               ATOM   1   C1 —     UDP   3   2.754   17.400   10.903   −0.50   +0.43   +0.324   4.338       ATOM   2   C5   UDP   3   0.042   18.189   8.459   −0.55   +0.00   +0.000   4.338       ATOM   3   C6   UDP   3   0.996   18.302   9.397   −0.52   +0.00   +0.000   4.338       ATOM   4   C2 —     UDP   3   3.758   18.521   10.626   −0.52   +0.18   +0.113   4.338       ATOM   5   C3 —     UDP   3   4.239   18.825   12.064   −0.42   +0.16   +0.113   4.338       ATOM   6   C4   UDP   3   −0.221   16.913   7.872   −0.69   +0.31   +0.396   4.338       ATOM   7   O4 —     UDP   3   2.066   17.873   12.054   +0.02   −0.27   −0.227   4.338       ATOM   8   O2   UDP   3   2.184   14.995   9.706   −0.28   −0.24   −0.396   4.338       ATOM   9   O4   UDP   3   −1.060   16.649   7.011   −0.17   −0.35   −0.396   4.338       ATOM   10   C4 —     UDP   3   3.006   18.561   12.925   −0.34   +0.13   +0.113   4.338       ATOM   11   N1   UDP   3   1.737   17.219   9.858   −0.35   −0.22   −0.211   4.338       ATOM   12   C2   UDP   3   1.536   15.975   9.330   −0.64   +0.30   +0.396   4.338       ATOM   13   N3   UDP   3   0.562   15.870   8.370   −0.43   −0.22   −0.440   4.338       ATOM   14   H3   UDP   3   0.393   14.933   7.977   −0.25   −0.02   +0.440   4.338       ATOM   15   O2 —     UDP   3   4.833   18.042   9.852   −0.52   −1.17   −0.537   4.338       ATOM   16   HO2 —     UDP   3   5.576   17.692   10.474   +0.05   +1.03   +0.424   4.338       ATOM   17   O3 —     UDP   3   5.257   17.870   12.375   −0.27   −1.08   −0.537   4.338       ATOM   18   HO3 —     UDP   3   5.926   18.285   13.039   +0.10   +0.58   +0.424   4.338       ATOM   19   C5 —     UDP   3   2.347   19.841   13.437   −0.39   +0.12   +0.113   4.338       ATOM   20   O5 —     UDP   3   1.498   19.494   14.513   +0.04   −0.35   −0.368   4.338       ATOM   21   PA   UDP   3   −0.034   19.127   14.610   −0.56   +1.26   +1.019   4.338       ATOM   22   O1A   UDP   3   −0.601   19.849   15.784   −0.13   −0.14   −0.255   4.338       ATOM   23   O2A   UDP   3   −0.663   19.350   13.271   −0.45   −0.42   −0.255   4.338       ATOM   24   O3A   UDP   3   0.199   17.594   14.979   −0.16   −0.77   −0.510   4.338       ATOM   25   PB   UDP   3   0.427   16.824   16.363   −0.62   +0.92   +1.019   4.338       ATOM   26   O2B   UDP   3   1.807   17.259   16.702   +0.02   −0.19   −0.255   4.338       ATOM   27   O3B   UDP   3   0.083   15.380   16.330   −0.35   −0.32   −0.255   4.338       ATOM   28   O1B   UDP   3   −0.660   17.465   17.373   −0.14   −0.15   −0.255   4.338       TER                 ENDMDL                             MODEL    9                     USER   Run = 9       USER   Cluster Rank = 4       USER   Number of conformations in this cluster = 1       USER                         USER   RMSD from reference structure   = 4.450 A       USER       USER   Estimated Free Energy of Binding   = −7.39 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki   = +3.80e−06 [Temperature = 298.15 K]       USER       USER   Final Docked Energy   = −10.09 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy   = −9.57 kcal/mol       USER   (2) Final Internal Energy of Ligand   = −0.51 kcal/mol       USER   (3) Torsional Free Energy   = +2.18 kcal/mol       USER       USER                     USER   DPF = upp_n.dpf       USER   NEWDPF move udp_n.pdbq       USER   NEWDPF about  −2.429000 18.545000 9.631000       USER   NEWDPF tran  2.419607 19.492911 10.414915       USER   NEWDPF quat0  0.417319 −0.864199 0.281079 −169.015093       USER   NEWDPF ndihe  7       USER   NEWDPF dihe  139.84 29.04 97.10 15.86 0.63 −54.79 6.36       USER                                                                     USER               Rank   x   y   z   vdW   Elec   q   RMS               ATOM   1   C1 —     UDP   4   2.942   19.101   11.679   −0.45   +0.41   +0.324   4.450       ATOM   2   C5   UDP   4   −0.260   19.470   13.567   −0.57   +0.00   +0.000   4.450       ATOM   3   C6   UDP   4   0.669   19.072   12.684   −0.41   +0.00   +0.000   4.450       ATOM   4   C2 —     UDP   4   3.049   17.582   11.542   −0.45   +0.16   +0.113   4.450       ATOM   5   C3 —     UDP   4   3.622   17.470   10.110   −0.42   +0.21   +0.113   4.450       ATOM   6   C4   UDP   4   0.091   20.411   14.583   −0.63   +0.38   +0.396   4.450       ATOM   7   O4 —     UDP   4   2.420   19.493   10.415   −0.01   −0.28   −0.227   4.450       ATOM   8   O2   UDP   4   3.521   20.896   13.675   +0.00   −0.36   −0.396   4.450       ATOM   9   O4   UDP   4   −0.644   20.873   15.455   −0.20   −0.25   −0.396   4.450       ATOM   10   C4 —     UDP   4   3.003   18.659   9.376   −0.54   +0.16   +0.113   4.450       ATOM   11   N1   UDP   4   1.973   19.557   12.685   −0.25   −0.24   −0.211   4.450       ATOM   12   C2   UDP   4   2.370   20.455   13.636   −0.44   +0.39   +0.396   4.450       ATOM   13   N3   UDP   4   1.415   20.851   14.537   −0.29   −0.38   −0.440   4.450       ATOM   14   H3   UDP   4   1.702   21.539   15.248   +0.08   +0.34   +0.440   4.450       ATOM   15   O2 —     UDP   4   3.974   17.066   12.470   −0.29   −1.04   −0.537   4.450       ATOM   16   HO2 —     UDP   4   3.476   16.512   13.181   +0.01   +0.48   +0.424   4.450       ATOM   17   O3 —     UDP   4   5.037   17.650   10.210   −0.74   −1.30   −0.537   4.450       ATOM   18   HO3 —     UDP   4   5.252   18.655   10.265   +0.06   +0.87   +0.424   4.450       ATOM   19   C5 —     UDP   4   1.899   18.251   8.402   −0.51   +0.12   +0.113   4.450       ATOM   20   O5 —     UDP   4   0.852   17.664   9.151   −0.02   −0.34   −0.368   4.450       ATOM   21   PA   UDP   4   −0.652   17.318   8.824   −0.65   +0.93   +1.019   4.450       ATOM   22   O1A   UDP   4   −0.660   16.351   7.689   −0.18   −0.19   −0.255   4.450       ATOM   23   O2A   UDP   4   −1.337   16.923   10.094   −0.19   −0.24   −0.255   4.450       ATOM   24   O3A   UDP   4   −1.034   18.773   8.297   −0.07   −0.52   −0.510   4.450       ATOM   25   PB   UDP   4   −2.171   19.316   7.311   −0.81   +1.25   +1.019   4.450       ATOM   26   O2B   UDP   4   −1.565   20.594   6.859   −0.16   −0.22   −0.255   4.450       ATOM   27   O3B   UDP   4   −3.542   19.297   7.883   −0.42   −0.42   −0.255   4.450       ATOM   28   O1B   UDP   4   −2.229   18.232   6.114   −0.53   −0.38   −0.255   4.450       TER                 ENDMDL                    
     [0594]               TABLE 15                          UDP       CLUSTERING HISTOGRAM                                         Lowest       Mean   Num           Cluster   Docked       Docked   in   Histogram       Rank   Energy   Run   Energy   Clus   5 10 15 20 25 30 35                                             1   −12.66   17   −12.01   2   ##       2   −12.64   29   −11.78   15   ###############       3   −12.55   21   −12.55   1   #       4   −12.08   6   −12.08   1   #       5   −12.07   50   −12.07   1   #       6   −11.99   2   −11.99   1   #       7   −11.81   42   −11.18   7   #######       8   −11.51   34   −11.00   7   #######       9   −11.32   38   −11.09   5   #####       10   −11.12   3   −11.12   1   #       11   −10.98   5   −10.81   2   ##       12   −10.75   41   −10.75   1   #       13   −10.74   47   −10.74   1   #       14   −10.21   11   −10.21   1   #       15   −10.07   7   −10.07   1   #       16   −9.69   19   −9.69   1   #       17   −9.26   45   −9.26   1   #       18   −7.90   37   −7.90   1   #                         Number of multi-member conformational clusters found = 6, out of 50 runs.                 RMSD TABLE                                                     Sub-       Docked   Cluster   Reference   Grep           Rank   Rank   Run   Energy   RMSD   RMSD   Pattern                                                             1   1   17   −12.66   0.00   2.59   RANKING           1   2   33   −11.37   0.90   2.72   RANKING           2   1   29   −12.64   0.00   1.08   RANKING           2   2   24   −12.29   0.31   1.03   RANKING           2   3   20   −12.24   0.36   1.09   RANKING           2   4   43   −12.18   0.35   1.02   RANKING           2   5   23   −12.09   0.51   1.03   RANKING           2   6   49   −12.05   0.42   1.01   RANKING           2   7   40   −12.01   0.34   1.08   RANKING           2   8   25   −11.88   0.49   1.07   RANKING           2   9   46   −11.86   0.48   0.95   RANKING           2   10   9   −11.52   0.71   1.08   RANKING           2   11   31   −11.29   0.84   1.02   RANKING           2   12   4   −11.25   0.86   1.07   RANKING           2   13   15   −11.22   0.86   1.18   RANKING           2   14   35   −11.19   0.63   1.01   RANKING           2   15   27   −11.01   0.76   0.99   RANKING           3   1   21   −12.55   0.00   2.54   RANKING           4   1   6   −12.08   0.00   2.78   RANKING           5   1   50   −12.07   0.00   2.81   RANKING           6   1   2   −11.99   0.00   2.09   RANKING           7   1   42   −11.81   0.00   1.40   RANKING           7   2   16   −11.64   0.52   1.43   RANKING           7   3   8   −11.51   0.68   1.53   RANKING           7   4   48   −11.17   0.85   1.59   RANKING           7   5   1   −10.79   0.66   1.27   RANKING           7   6   44   −10.70   0.73   1.20   RANKING           7   7   39   −10.63   0.93   1.13   RANKING           8   1   34   −11.51   0.00   1.40   RANKING           8   2   22   −11.42   0.21   1.48   RANKING           8   3   26   −11.39   0.63   1.43   RANKING           8   4   10   −11.15   0.33   1.49   RANKING           8   5   12   −10.92   0.51   1.21   RANKING           8   6   14   −10.80   0.83   0.99   RANKING           8   7   36   −9.81   0.88   0.98   RANKING           9   1   38   −11.32   0.00   1.48   RANKING           9   2   30   −11.26   0.60   1.17   RANKING           9   3   32   −11.15   0.43   1.34   RANKING           9   4   18   −10.89   0.68   1.49   RANKING           9   5   13   −10.82   0.87   1.13   RANKING           10   1   3   −11.12   0.00   2.42   RANKING           11   1   5   −10.98   0.00   2.08   RANKING           11   2   28   −10.64   0.44   2.01   RANKING           12   1   41   −10.75   0.00   2.12   RANKING           13   1   47   −10.74   0.00   8.31   RANKING           14   1   11   −10.21   0.00   9.26   RANKING           15   1   7   −10.07   0.00   8.03   RANKING           16   1   19   −9.69   0.00   4.21   RANKING           17   1   45   −9.26   0.00   6.47   RANKING           18   1   37   −7.90   0.00   5.91   RANKING                             LOWEST ENERGY DOCKED CONFORMATION from EACH CLUSTER       Residue number will be set to the conformation&#39;s cluster rank.                             MODEL   17                     USER   Run = 17       USER   Cluster Rank = 1       USER   Number of conformations in this cluster = 2       USER                         USER   RMSD from reference structure   = 2.593 A       USER       USER   Estimated Free Energy of Binding   = −10.07 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki   = +4.16e−08 [Temperature = 298.15 K]       USER       USER   Final Docked Energy   = −12.66 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy   = −12.56 kcal/mol       USER   (2) Final Internal Energy of Ligand   = −0.10 kcal/mol       USER   (3) Torsional Free Energy   = +2.49 kcal/mol       USER       USER                     USER   DPF = ligand_3.dpf       USER   NEWDPF move ligand.pdbq       USER   NEWDPF about −1.222000 −8.102000 −5.172000       USER   NEWDPF tran0 1.255825 −6.309941 −7.183958       USER   NEWDPF quat0 0.325133 0.809854 0.488287 −36.731671       USER   NEWDPF ndihe 8       USER   NEWDPF dihe0 67.75 91.18 45.38 60.75 −0.80 −80.84 −18.16 86.53       USER                                                                     USER               Rank   x   y   z   vdW   Elec   q   RMS                                                                     ATOM   1   C19   UDP   1   1.012   −7.760   −7.629   −0.60   +0.08   +0.174   2.593       ATOM   2   C1   UDP   1   0.351   −6.397   −7.839   −0.39   +0.01   +0.113   2.593       ATOM   3   C3   UDP   1   1.599   −5.509   −8.051   −0.58   +0.04   +0.113   2.593       ATOM   4   O16   UDP   1   2.109   −7.446   −6.779   −0.01   −0.12   −0.227   2.593       ATOM   5   C14   UDP   1   2.661   −6.158   −7.165   −0.49   +0.07   +0.113   2.593       ATOM   6   N10   UDP   1   0.188   −8.732   −6.898   −0.38   +0.02   +0.039   2.593       ATOM   7   C11   UDP   1   −0.023   −9.969   −7.440   −0.76   −0.06   −0.073   2.593       ATOM   8   O17   UDP   1   0.461   −10.294   −8.527   −0.32   −0.03   −0.026   2.593       ATOM   9   N12   UDP   1   −0.789   −10.836   −6.702   −0.46   −0.24   −0.292   2.593       ATOM   10   H12   UDP   1   −0.948   −11.830   −7.119   +0.04   +0.38   +0.393   2.593       ATOM   11   C9   UDP   1   −1.383   −10.565   −5.469   −0.52   −0.02   −0.023   2.593       ATOM   12   O18   UDP   1   −2.038   −11.460   −4.931   −0.20   −0.02   −0.026   2.593       ATOM   13   C7   UDP   1   −1.131   −9.254   −4.960   −0.37   +0.00   +0.000   2.593       ATOM   14   C5   UDP   1   −0.388   −8.397   −5.676   −0.43   −0.02   −0.050   2.593       ATOM   15   O21   UDP   1   −0.435   −6.403   −9.007   −0.05   −0.09   −0.537   2.593       ATOM   16   H21   UDP   1   −1.190   −5.708   −8.917   −0.22   −0.07   +0.424   2.593       ATOM   17   O23   UDP   1   1.976   −5.638   −9.426   −0.17   −0.34   −0.537   2.593       ATOM   18   H23   UDP   1   2.384   −4.753   −9.755   +0.04   +0.29   +0.424   2.593       ATOM   19   C25   UDP   1   2.955   −5.356   −5.896   −0.44   +0.09   +0.113   2.593       ATOM   20   O28   UDP   1   3.753   −4.246   −6.262   −0.01   −0.46   −0.368   2.593       ATOM   21   P39   UDP   1   4.410   −3.067   −5.444   −0.63   +1.83   +1.210   2.593       ATOM   22   O30   UDP   1   5.512   −3.644   −4.623   −0.26   −1.57   −0.850   2.593       ATOM   23   O31   UDP   1   4.739   −1.956   −6.390   −0.23   −1.51   −0.850   2.593       ATOM   24   O32   UDP   1   3.138   −2.790   −4.524   +0.02   −0.52   −0.510   2.593       ATOM   25   P33   UDP   1   2.158   −1.537   −4.363   −0.57   +1.47   +1.210   2.593       ATOM   26   O36   UDP   1   3.138   −0.434   −4.182   −0.20   −0.72   −0.850   2.593       ATOM   27   O35   UDP   1   1.063   −1.736   −3.379   −0.28   −0.40   −0.255   2.593       ATOM   28   O34   UDP   1   1.395   −1.425   −5.783   −0.68   −1.56   −0.850   2.593       TER                 ENDMDL                             MODEL   33                     USER   Run = 33       USER   Cluster Rank = 1       USER   Number of conformations in this cluster = 2       USER                         USER   RMSD from reference structure   = 2.725 A       USER       USER   Estimated Free Energy of Binding   = −9.84 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki   = +6.15e−08 [Temperature = 298.15 K]       USER       USER   Final Docked Energy   = −11.37 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy   = −12.33 kcal/mol       USER   (2) Final Internal Energy of Ligand   = +0.96 kcal/mol       USER   (3) Torsional Free Energy   = +2.49 kcal/mol       USER       USER                     USER   DPF = ligand_3.dpf       USER   NEWDPF move ligand.pdbq       USER   NEWDPF about −1.222000 −8.102000 −5.172000       USER   NEWDPF tran0 1.403740 −6.110069 −7.397154       USER   NEWDPF quat0 0.233059 0.699598 0.675460 −48.506884       USER   NEWDPF ndihe 8       USER   NEWDPF dihe0 63.88 34.01 90.25 15.93 40.57 −52.82 18.87 −144.85       USER                                                                     USER               Rank   x   y   z   vdW   Elec   q   RMS                                                                     ATOM   1   C19   UDP   1   0.884   −7.439   −7.966   −0.62   +0.08   +0.174   2.725       ATOM   2   C1   UDP   1   0.584   −5.951   −8.144   −0.35   +0.01   +0.113   2.725       ATOM   3   C3   UDP   1   2.019   −5.375   −8.167   −0.61   +0.06   +0.113   2.725       ATOM   4   O16   UDP   1   1.920   −7.434   −6.990   +0.02   −0.12   −0.227   2.725       ATOM   5   C14   UDP   1   2.795   −6.297   −7.228   −0.42   +0.08   +0.113   2.725       ATOM   6   N10   UDP   1   −0.219   −8.220   −7.391   −0.34   +0.02   +0.039   2.725       ATOM   7   C11   UDP   1   −0.148   −9.585   −7.402   −0.68   −0.05   −0.073   2.725       ATOM   8   O17   UDP   1   0.820   −10.181   −7.880   −0.19   −0.02   −0.026   2.725       ATOM   9   N12   UDP   1   −1.203   −10.257   −6.837   −0.38   −0.20   −0.292   2.725       ATOM   10   H12   UDP   1   −1.146   −11.345   −6.827   +0.06   +0.33   +0.393   2.725       ATOM   11   C9   UDP   1   −2.342   −9.679   −6.276   −0.50   −0.02   −0.023   2.725       ATOM   12   O18   UDP   1   −3.199   −10.426   −5.802   −0.30   −0.03   −0.026   2.725       ATOM   13   C7   UDP   1   −2.360   −8.250   −6.301   −0.46   +0.00   +0.000   2.725       ATOM   14   C5   UDP   1   −1.336   −7.584   −6.855   −0.49   −0.02   −0.050   2.725       ATOM   15   O21   UDP   1   −0.045   −5.718   −9.382   −0.13   −0.09   −0.537   2.725       ATOM   16   H21   UDP   1   −0.674   −4.906   −9.301   −0.16   −0.08   +0.424   2.725       ATOM   17   O23   UDP   1   2.510   −5.528   −9.503   −0.17   −0.40   −0.537   2.725       ATOM   18   H23   UDP   1   2.279   −4.689   −10.052   +0.04   +0.29   +0.424   2.725       ATOM   19   C25   UDP   1   3.119   −5.646   −5.882   −0.47   +0.09   +0.113   2.725       ATOM   20   O28   UDP   1   3.460   −4.294   −6.128   +0.01   −0.40   −0.368   2.725       ATOM   21   P39   UDP   1   4.406   −3.263   −5.396   −0.61   +1.82   +1.210   2.725       ATOM   22   O30   UDP   1   5.441   −4.043   −4.659   −0.22   −1.53   −0.850   2.725       ATOM   23   O31   UDP   1   4.862   −2.245   −6.391   −0.22   −1.68   −0.850   2.725       ATOM   24   O32   UDP   1   3.299   −2.736   −4.377   +0.01   −0.51   −0.510   2.725       ATOM   25   P33   UDP   1   1.994   −1.831   −4.555   −0.53   +1.63   +1.210   2.725       ATOM   26   O36   UDP   1   2.551   −0.676   −5.307   −0.34   −1.24   −0.850   2.725       ATOM   27   O35   UDP   1   1.224   −1.608   −3.303   −0.22   −0.34   −0.255   2.725       ATOM   28   O34   UDP   1   1.001   −2.713   −5.475   −0.33   −1.37   −0.850   2.725       TER                 ENDMDL                             MODEL   29                     USER   Run = 29       USER   Cluster Rank = 2       USER   Number of conformations in this cluster = 15       USER                         USER   RMSD from reference structure   = 1.082 A       USER       USER   Estimated Free Energy of Binding   = −9.80 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki   = +6.60e−08 [Temperature = 298.15 K]       USER       USER   Final Docked Energy   = −12.64 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy   = −12.29 kcal/mol       USER   (2) Final Internal Energy of Ligand   = −0.36 kcal/mol       USER   (3) Torsional Free Energy   = +2.49 kcal/mol       USER       USER                     USER   DPF = ligand_3.dpf       USER   NEWDPF move ligand.pdbq       USER   NEWDPF about −1.222000 −8.102000 −5.172000       USER   NEWDPF tran0 −1.481760 −7.953557 −5.161065       USER   NEWDPF quat0 −0.502285 −0.582314 −0.639234 −7.048210       USER   NEWDPF ndihe 8       USER   NEWDPF dihe0 7.79 94.48 −17.41 −37.95 4.15 −122.90 −49.04 143.57       USER                                                                     USER               Rank   x   y   z   vdW   Elec   q   RMS                                                                     ATOM   1   C19   UDP   2   −1.508   −9.297   −5.905   −0.45   +0.10   +0.174   1.082       ATOM   2   C1   UDP   2   −2.525   −8.345   −5.277   −0.36   +0.08   +0.113   1.082       ATOM   3   C3   UDP   2   −1.960   −6.983   −5.744   −0.38   +0.04   +0.113   1.082       ATOM   4   O16   UDP   2   −0.270   −8.645   −5.646   +0.02   −0.11   −0.227   1.082       ATOM   5   C14   UDP   2   −0.449   −7.209   −5.775   −0.36   +0.03   +0.113   1.082       ATOM   6   N10   UDP   2   −1.424   −10.613   −5.257   −0.31   +0.03   +0.039   1.082       ATOM   7   C11   UDP   2   −1.440   −11.740   −6.031   −0.65   −0.06   −0.073   1.082       ATOM   8   O17   UDP   2   −1.522   −11.684   −7.260   −0.25   −0.02   −0.026   1.082       ATOM   9   N12   UDP   2   −1.344   −12.938   −5.368   −0.42   −0.20   −0.292   1.082       ATOM   10   H12   UDP   2   −1.340   −13.840   −5.978   −0.19   +0.10   +0.393   1.082       ATOM   11   C9   UDP   2   −1.252   −13.109   −3.986   −0.70   −0.02   −0.023   1.082       ATOM   12   O18   UDP   2   −1.166   −14.257   −3.548   −0.21   −0.02   −0.026   1.082       ATOM   13   C7   UDP   2   −1.247   −11.894   −3.233   −0.51   +0.00   +0.000   1.082       ATOM   14   C5   UDP   2   −1.345   −10.719   −3.872   −0.26   −0.03   −0.050   1.082       ATOM   15   O21   UDP   2   −3.802   −8.548   −5.835   −0.16   −0.66   −0.537   1.082       ATOM   16   H21   UDP   2   −4.330   −9.214   −5.252   +0.07   +0.47   +0.424   1.082       ATOM   17   O23   UDP   2   −2.440   −6.763   −7.075   −0.27   −0.26   −0.537   1.082       ATOM   18   H23   UDP   2   −2.527   −5.753   −7.246   −0.11   −0.13   +0.424   1.082       ATOM   19   C25   UDP   2   0.283   −6.523   −4.621   −0.30   +0.04   +0.113   1.082       ATOM   20   O28   UDP   2   0.976   −5.408   −5.151   +0.09   −0.13   −0.368   1.082       ATOM   21   P39   UDP   2   1.209   −3.932   −4.640   −0.28   +1.08   +1.210   1.082       ATOM   22   O30   UDP   2   0.041   −3.557   −3.794   −0.24   −1.35   −0.850   1.082       ATOM   23   O31   UDP   2   2.575   −3.846   −4.039   +0.09   −0.72   −0.850   1.082       ATOM   24   O32   UDP   2   1.078   −3.251   −6.075   −0.11   −0.39   −0.510   1.082       ATOM   25   P33   UDP   2   1.197   −1.740   −6.582   −0.50   +1.69   +1.210   1.082       ATOM   26   O36   UDP   2   0.284   −1.051   −5.632   −0.67   −2.36   −0.850   1.082       ATOM   27   O35   UDP   2   1.022   −1.566   −8.047   −0.36   −0.28   −0.255   1.082       ATOM   28   O34   UDP   2   2.739   −1.337   −6.320   −0.19   −1.21   −0.850   1.082       TER                 ENDMDL                             MODEL   24                     USER   Run = 24       USER   Cluster Rank = 2       USER   Number of conformations in this cluster = 15       USER                         USER   RMSD from reference structure   = 1.035 A       USER       USER   Estimated Free Energy of Binding   = −9.35 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki   = +1.41e−07 [Temperature = 298.15 K]       USER       USER   Final Docked Energy   = −12.29 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy   = −11.84 kcal/mol       USER   (2) Final Internal Energy of Ligand   = −0.46 kcal/mol       USER   (3) Torsional Free Energy   = +2.49 kcal/mol       USER       USER                     USER   DPF = ligand_3.dpf       USER   NEWDPF move ligand.pdbq       USER   NEWDPF about −1.222000 −8.102000 −5.172000       USER   NEWDPF tran0 −1.433060 −7.950955 −4.948938       USER   NEWDPF quat0 0.863151 0.017361 0.504647 6.771903       USER   NEWDPF ndihe 8       USER   NEWDPF dihe0 35.77 90.68 −0.11 −24.12 3.52 −137.15 −51.07 −178.16       USER                                                                     USER               Rank   x   y   z   vdW   Elec   q   RMS                                                                     ATOM   1   C19   UDP   2   −1.437   −9.262   −5.749   −0.44   +0.10   +0.174   1.035       ATOM   2   C1   UDP   2   −2.474   −8.312   −5.151   −0.35   +0.07   +0.113   1.035       ATOM   3   C3   UDP   2   −1.850   −6.946   −5.521   −0.37   +0.04   +0.113   1.035       ATOM   4   O16   UDP   2   −0.206   −8.651   −5.382   +0.03   −0.11   −0.227   1.035       ATOM   5   C14   UDP   2   −0.346   −7.206   −5.460   −0.35   +0.03   +0.113   1.035       ATOM   6   N10   UDP   2   −1.425   −10.605   −5.155   −0.31   +0.03   +0.039   1.035       ATOM   7   C11   UDP   2   −1.426   −11.698   −5.976   −0.65   −0.06   −0.073   1.035       ATOM   8   O17   UDP   2   −1.435   −11.589   −7.204   −0.26   −0.02   −0.026   1.035       ATOM   9   N12   UDP   2   −1.399   −12.924   −5.359   −0.42   −0.20   −0.292   1.035       ATOM   10   H12   UDP   2   −1.383   −13.801   −6.007   −0.24   +0.08   +0.393   1.035       ATOM   11   C9   UDP   2   −1.392   −13.155   −3.984   −0.68   −0.02   −0.023   1.035       ATOM   12   O18   UDP   2   −1.361   −14.322   −3.591   −0.20   −0.02   −0.026   1.035       ATOM   13   C7   UDP   2   −1.399   −11.973   −3.181   −0.52   +0.00   +0.000   1.035       ATOM   14   C5   UDP   2   −1.430   −10.770   −3.773   −0.30   −0.03   −0.050   1.035       ATOM   15   O21   UDP   2   −3.715   −8.461   −5.801   −0.13   −0.67   −0.537   1.035       ATOM   16   H21   UDP   2   −4.434   −8.724   −5.112   +0.07   +0.52   +0.424   1.035       ATOM   17   O23   UDP   2   −2.235   −6.660   −6.870   −0.18   −0.16   −0.537   1.035       ATOM   18   H23   UDP   2   −2.350   −5.645   −6.986   −0.08   −0.29   +0.424   1.035       ATOM   19   C25   UDP   2   0.321   −6.586   −4.231   −0.29   +0.04   +0.113   1.035       ATOM   20   O28   UDP   2   1.110   −5.496   −4.671   +0.10   −0.16   −0.368   1.035       ATOM   21   P39   UDP   2   1.163   −3.968   −4.280   −0.27   +1.09   +1.210   1.035       ATOM   22   O30   UDP   2   −0.079   −3.653   −3.517   −0.24   −1.09   −0.850   1.035       ATOM   23   O31   UDP   2   2.481   −3.687   −3.633   +0.09   −0.70   −0.850   1.035       ATOM   24   O32   UDP   2   1.034   −3.423   −5.772   −0.14   −0.42   −0.510   1.035       ATOM   25   P33   UDP   2   1.363   −2.014   −6.452   −0.60   +1.55   +1.210   1.035       ATOM   26   O36   UDP   2   0.657   −1.084   −5.532   −0.75   −2.24   −0.850   1.035       ATOM   27   O35   UDP   2   1.104   −1.962   −7.914   −0.27   −0.24   −0.255   1.035       ATOM   28   O34   UDP   2   2.968   −1.863   −6.332   −0.12   −1.09   −0.850   1.035       TER                 ENDMDL                             MODEL   20                     USER   Run = 20       USER   Cluster Rank = 2       USER   Number of conformations in this cluster = 15       USER                         USER   RMSD from reference structure   = 1.085 A       USER       USER   Estimated Free Energy of Binding   = −9.32 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki   = +1.48e−07 [Temperature = 298.15 K]       USER       USER   Final Docked Energy   = −12.24 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy   = −11.81 kcal/mol       USER   (2) Final Internal Energy of Ligand   = −0.43 kcal/mol       USER   (3) Torsional Free Energy   = +2.49 kcal/mol       USER       USER                     USER   DPF = ligand_3.dpf       USER   NEWDPF move ligand.pdbq       USER   NEWDPF about −1.222000 −8.102000 −5.172000       USER   NEWDPF tran0 −1.483852 −7.959618 −5.073061       USER   NEWDPF quat0 0.714111 −0.332206 0.616186 9.578765       USER   NEWDPF ndihe 8       USER   NEWDPF dihe0 5.02 92.51 1.42 −17.32 2.05 −143.68 −56.84 143.32       USER                                                                     USER               Rank   x   y   z   vdW   Elec   q   RMS                                                                     ATOM   1   C19   UDP   2   −1.387   −9.253   −5.896   −0.45   +0.10   +0.174   1.085       ATOM   2   C1   UDP   2   −2.496   −8.357   −5.344   −0.37   +0.08   +0.113   1.085       ATOM   3   C3   UDP   2   −1.907   −6.960   −5.650   −0.38   +0.04   +0.113   1.085       ATOM   4   O16   UDP   2   −0.206   −8.601   −5.445   +0.02   −0.11   −0.227   1.085       ATOM   5   C14   UDP   2   −0.400   −7.162   −5.505   −0.34   +0.03   +0.113   1.085       ATOM   6   N10   UDP   2   −1.355   −10.606   −5.326   −0.32   +0.03   +0.039   1.085       ATOM   7   C11   UDP   2   −1.293   −11.683   −6.166   −0.66   −0.06   −0.073   1.085       ATOM   8   O17   UDP   2   −1.263   −11.551   −7.392   −0.28   −0.02   −0.026   1.085       ATOM   9   N12   UDP   2   −1.251   −12.920   −5.572   −0.37   −0.20   −0.292   1.085       ATOM   10   H12   UDP   2   −1.186   −13.783   −6.234   −0.06   +0.09   +0.393   1.085       ATOM   11   C9   UDP   2   −1.286   −13.176   −4.201   −0.71   −0.02   −0.023   1.085       ATOM   12   O18   UDP   2   −1.233   −14.349   −3.829   −0.26   −0.02   −0.026   1.085       ATOM   13   C7   UDP   2   −1.357   −12.011   −3.377   −0.54   +0.00   +0.000   1.085       ATOM   14   C5   UDP   2   −1.403   −10.798   −3.948   −0.32   −0.03   −0.050   1.085       ATOM   15   O21   UDP   2   −3.689   −8.543   −6.068   −0.18   −0.65   −0.537   1.085       ATOM   16   H21   UDP   2   −4.249   −9.285   −5.624   +0.07   +0.46   +0.424   1.085       ATOM   17   O23   UDP   2   −2.223   −6.663   −7.014   −0.17   −0.15   −0.537   1.085       ATOM   18   H23   UDP   2   −2.343   −5.647   −7.125   −0.10   −0.30   +0.424   1.085       ATOM   19   C25   UDP   2   0.168   −6.541   −4.228   −0.28   +0.04   +0.113   1.085       ATOM   20   O28   UDP   2   1.043   −5.495   −4.608   +0.10   −0.16   −0.368   1.085       ATOM   21   P39   UDP   2   1.049   −3.938   −4.348   −0.26   +1.13   +1.210   1.085       ATOM   22   O30   UDP   2   −0.247   −3.581   −3.703   −0.24   −1.31   −0.850   1.085       ATOM   23   O31   UDP   2   2.315   −3.579   −3.638   +0.09   −0.72   −0.850   1.085       ATOM   24   O32   UDP   2   1.019   −3.526   −5.887   −0.08   −0.36   −0.510   1.085       ATOM   25   P33   UDP   2   1.407   −2.185   −6.666   −0.63   +1.36   +1.210   1.085       ATOM   26   O36   UDP   2   0.657   −1.172   −5.877   −0.72   −2.00   −0.850   1.085       ATOM   27   O35   UDP   2   1.239   −2.259   −8.141   −0.23   −0.21   −0.255   1.085       ATOM   28   O34   UDP   2   3.003   −2.035   −6.460   −0.10   −1.08   −0.850   1.085       TER                 ENDMDL                             MODEL   43                     USER   Run = 43       USER   Cluster Rank = 2       USER   Number of conformations in this cluster = 15       USER                         USER   RMSD from reference structure   = 1.024 A       USER       USER   Estimated Free Energy of Binding   = −9.73 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki   = +7.40e−08 [Temperature = 298.15 K]       USER       USER   Final Docked Energy   = −12.18 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy   = −12.22 kcal/mol       USER   (2) Final Internal Energy of Ligand   = +0.04 kcal/mol       USER   (3) Torsional Free Energy   = +2.49 kcal/mol       USER       USER                     USER   DPF = ligand_3.dpf       USER   NEWDPF move ligand.pdbq       USER   NEWDPF about −1.222000 −8.102000 −5.172000       USER   NEWDPF tran0 −1.357224 −7.944272 −5.130388       USER   NEWDPF quat0 0.594424 0.793523 0.130314 7.278716       USER   NEWDPF ndihe 8       USER   NEWDPF dihe0 31.36 88.05 −36.88 −136.01 15.68 −46.12 −0.18 100.92       USER                                                                     USER               Rank   x   y   z   vdW   Elec   q   RMS                                                                     ATOM   1   C19   UDP   2   −1.489   −9.275   −5.885   −0.45   +0.10   +0.174   1.024       ATOM   2   C1   UDP   2   −2.426   −8.269   −5.217   −0.36   +0.07   +0.113   1.024       ATOM   3   C3   UDP   2   −1.793   −6.939   −5.689   −0.36   +0.04   +0.113   1.024       ATOM   4   O16   UDP   2   −0.206   −8.704   −5.661   +0.01   −0.11   −0.227   1.024       ATOM   5   C14   UDP   2   −0.301   −7.257   −5.770   −0.37   +0.03   +0.113   1.024       ATOM   6   N10   UDP   2   −1.466   −10.601   −5.253   −0.31   +0.03   +0.039   1.024       ATOM   7   C11   UDP   2   −1.336   −11.713   −6.038   −0.66   −0.06   −0.073   1.024       ATOM   8   O17   UDP   2   −1.236   −11.635   −7.265   −0.27   −0.02   −0.026   1.024       ATOM   9   N12   UDP   2   −1.307   −12.920   −5.387   −0.43   −0.21   −0.292   1.024       ATOM   10   H12   UDP   2   −1.188   −13.811   −6.004   −0.23   +0.15   +0.393   1.024       ATOM   11   C9   UDP   2   −1.417   −13.116   −4.010   −0.68   −0.02   −0.023   1.024       ATOM   12   O18   UDP   2   −1.365   −14.270   −3.582   −0.19   −0.02   −0.026   1.024       ATOM   13   C7   UDP   2   −1.557   −11.917   −3.246   −0.51   +0.00   +0.000   1.024       ATOM   14   C5   UDP   2   −1.592   −10.732   −3.874   −0.40   −0.03   −0.050   1.024       ATOM   15   O21   UDP   2   −3.730   −8.388   −5.735   −0.09   −0.69   −0.537   1.024       ATOM   16   H21   UDP   2   −4.374   −8.675   −4.984   +0.07   +0.50   +0.424   1.024       ATOM   17   O23   UDP   2   −2.300   −6.676   −7.001   −0.23   −0.18   −0.537   1.024       ATOM   18   H23   UDP   2   −2.431   −5.663   −7.122   −0.10   −0.24   +0.424   1.024       ATOM   19   C25   UDP   2   0.508   −6.630   −4.633   −0.31   +0.04   +0.113   1.024       ATOM   20   O28   UDP   2   0.307   −5.230   −4.680   +0.08   −0.12   −0.368   1.024       ATOM   21   P39   UDP   2   1.240   −3.990   −4.394   −0.27   +1.06   +1.210   1.024       ATOM   22   O30   UDP   2   0.543   −3.117   −3.407   −0.23   −1.31   −0.850   1.024       ATOM   23   O31   UDP   2   2.608   −4.490   −4.055   +0.10   −0.67   −0.850   1.024       ATOM   24   O32   UDP   2   1.114   −3.362   −5.854   −0.12   −0.42   −0.510   1.024       ATOM   25   P33   UDP   2   1.406   −1.907   −6.446   −0.62   +1.62   +1.210   1.024       ATOM   26   O36   UDP   2   0.657   −1.055   −5.485   −0.75   −2.26   −0.850   1.024       ATOM   27   O35   UDP   2   1.165   −1.777   −7.907   −0.28   −0.27   −0.255   1.024       ATOM   28   O34   UDP   2   3.003   −1.711   −6.293   −0.13   −1.11   −0.850   1.024       TER                 ENDMDL                             MODEL   23                     USER   Run = 23       USER   Cluster Rank = 2       USER   Number of conformations in this cluster = 15       USER                         USER   RMSD from reference structure   = 1.035 A       USER       USER   Estimated Free Energy of Binding   = −9.12 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki   = +2.08e−07 [Temperature = 298.15 K]       USER       USER   Final Docked Energy   = −12.09 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy   = −11.61 kcal/mol       USER   (2) Final Internal Energy of Ligand   = −0.49 kcal/mol       USER   (3) Torsional Free Energy   = +2.49 kcal/mol       USER       USER                     USER   DPF = ligand_3.dpf       USER   NEWDPF move ligand.pdbq       USER   NEWDPF about −1.222000 −8.102000 −5.172000       USER   NEWDPF tran0 −1.621461 −7.942733 −4.964907       USER   NEWDPF quat0 0.490410 −0.625619 0.606712 11.744333       USER   NEWDPF ndihe 8       USER   NEWDPF dihe0 13.55 80.03 −5.28 −28.87 −12.31 −134.73 −57.12 −156.35       USER                                                                     USER               Rank   x   y   z   vdW   Elec   q   RMS                                                                     ATOM   1   C19   UDP   2   −1.443   −9.246   −5.757   −0.44   +0.10   +0.174   1.035       ATOM   2   C1   UDP   2   −2.604   −8.362   −5.304   −0.36   +0.08   +0.113   1.035       ATOM   3   C3   UDP   2   −2.017   −6.959   −5.588   −0.37   +0.05   +0.113   1.035       ATOM   4   O16   UDP   2   −0.309   −8.568   −5.230   +0.04   −0.11   −0.227   1.035       ATOM   5   C14   UDP   2   −0.521   −7.133   −5.328   −0.33   +0.03   +0.113   1.035       ATOM   6   N10   UDP   2   −1.432   −10.590   −5.165   −0.31   +0.03   +0.039   1.035       ATOM   7   C11   UDP   2   −1.589   −11.679   −5.977   −0.63   −0.06   −0.073   1.035       ATOM   8   O17   UDP   2   −1.738   −11.566   −7.195   −0.23   −0.02   −0.026   1.035       ATOM   9   N12   UDP   2   −1.555   −12.907   −5.365   −0.38   −0.20   −0.292   1.035       ATOM   10   H12   UDP   2   −1.663   −13.781   −6.007   −0.24   +0.01   +0.393   1.035       ATOM   11   C9   UDP   2   −1.396   −13.142   −3.999   −0.68   −0.02   −0.023   1.035       ATOM   12   O18   UDP   2   −1.381   −14.311   −3.609   −0.20   −0.02   −0.026   1.035       ATOM   13   C7   UDP   2   −1.244   −11.965   −3.204   −0.52   +0.00   +0.000   1.035       ATOM   14   C5   UDP   2   −1.281   −10.760   −3.792   −0.21   −0.03   −0.050   1.035       ATOM   15   O21   UDP   2   −3.737   −8.578   −6.112   −0.18   −0.65   −0.537   1.035       ATOM   16   H21   UDP   2   −4.386   −9.217   −5.630   +0.07   +0.49   +0.424   1.035       ATOM   17   O23   UDP   2   −2.234   −6.688   −6.976   −0.20   −0.17   −0.537   1.035       ATOM   18   H23   UDP   2   −2.566   −5.721   −7.089   −0.10   −0.13   +0.424   1.035       ATOM   19   C25   UDP   2   −0.060   −6.484   −4.022   −0.26   +0.04   +0.113   1.035       ATOM   20   O28   UDP   2   0.829   −5.433   −4.352   +0.10   −0.16   −0.368   1.035       ATOM   21   P39   UDP   2   0.889   −3.903   −3.970   −0.23   +1.18   +1.210   1.035       ATOM   22   O30   UDP   2   −0.469   −3.498   −3.507   −0.24   −1.30   −0.850   1.035       ATOM   23   O31   UDP   2   2.045   −3.688   −3.046   +0.11   −0.64   −0.850   1.035       ATOM   24   O32   UDP   2   1.131   −3.382   −5.457   −0.19   −0.52   −0.510   1.035       ATOM   25   P33   UDP   2   1.593   −1.976   −6.060   −0.61   +1.70   +1.210   1.035       ATOM   26   O36   UDP   2   0.657   −1.051   −5.368   −0.75   −2.32   −0.850   1.035       ATOM   27   O35   UDP   2   1.711   −1.951   −7.541   −0.17   −0.29   −0.255   1.035       ATOM   28   O34   UDP   2   3.111   −1.782   −5.541   −0.12   −1.03   −0.850   1.035       TER                 ENDMDL                             MODEL   49                     USER   Run = 49       USER   Cluster Rank = 2       USER   Number of conformations in this cluster = 15       USER                         USER   RMSD from reference structure   = 1.011 A       USER       USER   Estimated Free Energy of Binding   = −9.03 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki   = +2.42e−07 [Temperature = 298.15 K]       USER       USER   Final Docked Energy   = −12.05 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy   = −11.52 kcal/mol       USER   (2) Final Internal Energy of Ligand   = −0.53 kcal/mol       USER   (3) Torsional Free Energy   = +2.49 kcal/mol       USER       USER                     USER   DPF = ligand_3.dpf       USER   NEWDPF move ligand.pdbq       USER   NEWDPF about −1.222000 −8.102000 −5.172000       USER   NEWDPF tran0 −1.133363 −8.081972 −5.142666       USER   NEWDPF quat0 0.357796 −0.710427 −0.606032 0.862853       USER   NEWDPF ndihe 8       USER   NEWDPF dihe0 23.79 88.05 9.77 −34.73 −1.43 −134.59 −34.20 −74.53       USER                                                                     USER               Rank   x   y   z   vdW   Elec   q   RMS                                                                     ATOM   1   C19   UDP   2   −1.222   −9.461   −5.814   −0.46   +0.10   +0.174   1.011       ATOM   2   C1   UDP   2   −2.195   −8.388   −5.326   −0.36   +0.07   +0.113   1.011       ATOM   3   C3   UDP   2   −1.474   −7.110   −5.814   −0.38   +0.03   +0.113   1.011       ATOM   4   O16   UDP   2   0.046   −8.903   −5.487   +0.02   −0.12   −0.227   1.011       ATOM   5   C14   UDP   2   0.007   −7.466   −5.706   −0.39   +0.04   +0.113   1.011       ATOM   6   N10   UDP   2   −1.308   −10.738   −5.094   −0.32   +0.03   +0.039   1.011       ATOM   7   C11   UDP   2   −1.481   −11.894   −5.803   −0.64   −0.06   −0.073   1.011       ATOM   8   O17   UDP   2   −1.565   −11.896   −7.033   −0.25   −0.02   −0.026   1.011       ATOM   9   N12   UDP   2   −1.540   −13.055   −5.073   −0.44   −0.20   −0.292   1.011       ATOM   10   H12   UDP   2   −1.661   −13.982   −5.632   −0.27   +0.12   +0.393   1.011       ATOM   11   C9   UDP   2   −1.460   −13.159   −3.684   −0.65   −0.02   −0.023   1.011       ATOM   12   O18   UDP   2   −1.524   −14.283   −3.182   −0.11   −0.02   −0.026   1.011       ATOM   13   C7   UDP   2   −1.287   −11.916   −3.001   −0.51   +0.00   +0.000   1.011       ATOM   14   C5   UDP   2   −1.234   −10.776   −3.705   −0.16   −0.03   −0.050   1.011       ATOM   15   O21   UDP   2   −3.438   −8.514   −5.977   −0.23   −0.60   −0.537   1.011       ATOM   16   H21   UDP   2   −4.143   −8.856   −5.308   +0.07   −0.48   +0.424   1.011       ATOM   17   O23   UDP   2   −1.826   −6.930   −7.190   −0.09   −0.11   −0.537   1.011       ATOM   18   H23   UDP   2   −1.912   −5.926   −7.394   −0.19   −0.29   +0.424   1.011       ATOM   19   C25   UDP   2   0.705   −6.778   −4.532   −0.33   +0.04   +0.113   1.011       ATOM   20   O28   UDP   2   1.254   −5.563   −5.007   +0.09   −0.16   −0.368   1.011       ATOM   21   P39   UDP   2   1.149   −4.063   −4.526   −0.27   +1.02   +1.210   1.011       ATOM   22   O30   UDP   2   −0.136   −3.915   −3.785   −0.22   −0.95   −0.850   1.011       ATOM   23   O31   UDP   2   2.418   −3.698   −3.824   +0.09   −0.72   −0.850   1.011       ATOM   24   O32   UDP   2   1.005   −3.443   −5.987   −0.08   −0.35   −0.510   1.011       ATOM   25   P33   UDP   2   1.401   −2.028   −6.617   −0.62   +1.48   +1.210   1.011       ATOM   26   O36   UDP   2   0.787   −1.099   −5.632   −0.77   −2.11   −0.850   1.011       ATOM   27   O35   UDP   2   1.096   −1.892   −8.065   −0.29   −0.24   −0.255   1.011       ATOM   28   O34   UDP   2   3.015   −1.982   −6.549   −0.08   −1.10   −0.850   1.011       TER                 ENDMDL                             MODEL   40                     USER   Run = 40       USER   Cluster Rank = 2       USER   Number of conformations in this cluster = 15       USER                         USER   RMSD from reference structure   = 1.076 A       USER       USER   Estimated Free Energy of Binding   = −9.15 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki   = +1.97e−07 [Temperature = 298.15 K]       USER       USER   Final Docked Energy   = −12.01 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy   = −11.64 kcal/mol       USER   (2) Final Internal Energy of Ligand   = −0.37 kcal/mol       USER   (3) Torsional Free Energy   = +2.49 kcal/mol       USER       USER                     USER   DPF = ligand_3.dpf       USER   NEWDPF move ligand.pdbq       USER   NEWDPF about −1.222000 −8.102000 −5.172000       USER   NEWDPF tran0 −1.312436 −7.878495 −5.296677       USER   NEWDPF quat0 −0.187984 −0.871430 0.453070 4.743227       USER   NEWDPF ndihe 8       USER   NEWDPF dihe0 32.74 63.17 −23.72 −27.42 4.98 −121.16 −49.13 98.21       USER                                                                     USER               Rank   x   y   z   vdW   Elec   q   RMS                                                                     ATOM   1   C19   UDP   2   −1.296   −9.273   −5.940   −0.46   +0.10   +0.174   1.076       ATOM   2   C1   UDP   2   −2.346   −8.238   −5.537   −0.38   +0.07   +0.113   1.076       ATOM   3   C3   UDP   2   −1.655   −6.937   −6.010   −0.32   +0.03   +0.113   1.076       ATOM   4   O16   UDP   2   −0.078   −8.650   −5.550   +0.01   −0.11   −0.227   1.076       ATOM   5   C14   UDP   2   −0.168   −7.221   −5.804   −0.37   +0.03   +0.113   1.076       ATOM   6   N10   UDP   2   −1.369   −10.538   −5.198   −0.31   +0.03   +0.039   1.076       ATOM   7   C11   UDP   2   −1.311   −11.719   −5.884   −0.66   −0.06   −0.073   1.076       ATOM   8   O17   UDP   2   −1.198   −11.754   −7.111   −0.24   −0.02   −0.026   1.076       ATOM   9   N12   UDP   2   −1.369   −12.866   −5.131   −0.47   −0.21   −0.292   1.076       ATOM   10   H12   UDP   2   −1.307   −13.812   −5.669   −0.25   +0.19   +0.393   1.076       ATOM   11   C9   UDP   2   −1.502   −12.935   −3.745   −0.63   −0.02   −0.023   1.076       ATOM   12   O18   UDP   2   −1.532   −14.049   −3.219   −0.12   −0.02   −0.026   1.076       ATOM   13   C7   UDP   2   −1.563   −11.668   −3.087   −0.47   +0.00   +0.000   1.076       ATOM   14   C5   UDP   2   −1.512   −10.541   −3.814   −0.33   −0.03   −0.050   1.076       ATOM   15   O21   UDP   2   −3.539   −8.435   −6.259   −0.18   −0.66   −0.537   1.076       ATOM   16   H21   UDP   2   −4.305   −8.651   −5.606   +0.07   +0.56   +0.424   1.076       ATOM   17   O23   UDP   2   −1.929   −6.802   −7.408   −0.09   −0.09   −0.537   1.076       ATOM   18   H23   UDP   2   −2.443   −5.927   −7.574   −0.15   −0.05   +0.424   1.076       ATOM   19   C25   UDP   2   0.423   −6.478   −4.605   −0.30   +0.04   +0.113   1.076       ATOM   20   O28   UDP   2   1.240   −5.434   −5.104   +0.09   −0.15   −0.368   1.076       ATOM   21   P39   UDP   2   1.495   −3.944   −4.649   −0.30   +1.03   +1.210   1.076       ATOM   22   O30   UDP   2   0.369   −3.544   −3.757   −0.24   −1.23   −0.850   1.076       ATOM   23   O31   UDP   2   2.889   −3.840   −4.120   +0.07   −0.75   −0.850   1.076       ATOM   24   O32   UDP   2   1.291   −3.306   −6.095   −0.06   −0.39   −0.510   1.076       ATOM   25   P33   UDP   2   1.256   −1.799   −6.629   −0.59   +1.62   +1.210   1.076       ATOM   26   O36   UDP   2   0.282   −1.189   −5.687   −0.43   −2.37   −0.850   1.076       ATOM   27   O35   UDP   2   1.060   −1.671   −8.096   −0.34   −0.27   −0.255   1.076       ATOM   28   O34   UDP   2   2.752   −1.239   −6.382   −0.18   −1.24   −0.850   1.076       TER                 ENDMDL                             MODEL   25                     USER   Run = 25       USER   Cluster Rank = 2       USER   Number of conformations in this cluster = 15       USER                         USER   RMSD from reference structure   = 1.069 A       USER       USER   Estimated Free Energy of Binding   = −9.16 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki   = +1.92e−07 [Temperature = 298.15 K]       USER       USER   Final Docked Energy   = −11.88 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy   = −11.65 kcal/mol       USER   (2) Final Internal Energy of Ligand   = −0.23 kcal/mol       USER   (3) Torsional Free Energy   = +2.49 kcal/mol       USER       USER                     USER   DPF = ligand_3.dpf       USER   NEWDPF move ligand.pdbq       USER   NEWDPF about −1.222000 −8.102000 −5.172000       USER   NEWDPF tran0 −1.156154 −8.058689 −5.522049       USER   NEWDPF quat0 0.486652 −0.576502 0.656365 −0.562859       USER   NEWDPF ndihe 8       USER   NEWDPF dihe0 15.11 110.98 9.80 −54.97 11.25 −118.01 −24.54 −155.02       USER                                                                     USER               Rank   x   y   z   vdW   Elec   q   RMS                                                                     ATOM   1   C19   UDP   2   −1.252   −9.444   −6.178   −0.49   +0.10   +0.174   1.069       ATOM   2   C1   UDP   2   −2.220   −8.370   −5.685   −0.39   +0.07   +0.113   1.069       ATOM   3   C3   UDP   2   −1.511   −7.095   −6.198   −0.39   +0.03   +0.113   1.069       ATOM   4   O16   UDP   2   0.020   −8.880   −5.878   −0.02   −0.12   −0.227   1.069       ATOM   5   C14   UDP   2   −0.026   −7.446   −6.110   −0.42   +0.03   +0.113   1.069       ATOM   6   N10   UDP   2   −1.323   −10.714   −5.443   −0.34   +0.03   +0.039   1.069       ATOM   7   C11   UDP   2   −1.241   −11.891   −6.135   −0.63   −0.06   −0.073   1.069       ATOM   8   O17   UDP   2   −1.107   −11.917   −7.360   −0.13   −0.02   −0.026   1.069       ATOM   9   N12   UDP   2   −1.299   −13.042   −5.390   −0.41   −0.20   −0.292   1.069       ATOM   10   H12   UDP   2   −1.218   −13.984   −5.932   −0.18   +0.13   +0.393   1.069       ATOM   11   C9   UDP   2   −1.454   −13.121   −4.006   −0.67   −0.02   −0.023   1.069       ATOM   12   O18   UDP   2   −1.481   −14.238   −3.487   −0.16   −0.02   −0.026   1.069       ATOM   13   C7   UDP   2   −1.541   −11.858   −3.342   −0.51   +0.00   +0.000   1.069       ATOM   14   C5   UDP   2   −1.490   −10.727   −4.062   −0.37   −0.03   −0.050   1.069       ATOM   15   O21   UDP   2   −3.473   −8.506   −6.314   −0.24   −0.62   −0.537   1.069       ATOM   16   H21   UDP   2   −4.129   −8.977   −5.675   +0.07   +0.48   +0.424   1.069       ATOM   17   O23   UDP   2   −1.885   −6.930   −7.569   −0.12   −0.12   −0.537   1.069       ATOM   18   H23   UDP   2   −1.613   −5.991   −7.889   −0.25   −0.24   +0.424   1.069       ATOM   19   C25   UDP   2   0.689   −6.744   −4.955   −0.34   +0.04   +0.113   1.069       ATOM   20   O28   UDP   2   1.030   −5.439   −5.386   +0.08   −0.12   −0.368   1.069       ATOM   21   P39   UDP   2   1.085   −4.038   −4.663   −0.27   +1.01   +1.210   1.069       ATOM   22   O30   UDP   2   −0.165   −3.890   −3.865   −0.23   −0.99   −0.850   1.069       ATOM   23   O31   UDP   2   2.396   −3.919   −3.953   +0.10   −0.70   −0.850   1.069       ATOM   24   O32   UDP   2   0.981   −3.172   −5.997   −0.16   −0.43   −0.510   1.069       ATOM   25   P33   UDP   2   1.508   −1.718   −6.400   −0.53   +1.76   +1.210   1.069       ATOM   26   O36   UDP   2   1.009   −0.910   −5.257   −0.73   −2.06   −0.850   1.069       ATOM   27   O35   UDP   2   1.195   −1.314   −7.796   −0.29   −0.34   −0.255   1.069       ATOM   28   O34   UDP   2   3.119   −1.843   −6.380   −0.12   −1.11   −0.850   1.069       TER                 ENDMDL                             MODEL   46                     USER   Run = 46       USER   Cluster Rank = 2       USER   Number of conformations in this cluster = 15       USER                         USER   RMSD from reference structure   = 0.952 A       USER       USER   Estimated Free Energy of Binding   = −9.50 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki   = +1.08e−07 [Temperature = 298.15 K]       USER       USER   Final Docked Energy   = −11.86 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy   = −12.00 kcal/mol       USER   (2) Final Internal Energy of Ligand   = +0.14 kcal/mol       USER   (3) Torsional Free Energy   = +2.49 kcal/mol       USER       USER                     USER   DPF = ligand_3.dpf       USER   NEWDPF move ligand.pdbq       USER   NEWDPF about −1.222000 −8.102000 −5.172000       USER   NEWDPF tran0 −1.261732 −8.091114 −5.113627       USER   NEWDPF quat0 0.142848 0.894298 −0.424058 2.522636       USER   NEWDPF ndihe 8       USER   NEWDPF dihe0 −2.88 93.27 −31.66 −147.50 7.10 −47.49 11.15 −142.38       USER                                                                     USER               Rank   x   y   z   vdW   Elec   q   RMS                                                                     ATOM   1   C19   UDP   2   −1.397   −9.468   −5.781   −0.45   +0.10   +0.174   0.952       ATOM   2   C1   UDP   2   −2.334   −8.387   −5.244   −0.36   +0.07   +0.113   0.952       ATOM   3   C3   UDP   2   −1.627   −7.115   −5.766   −0.39   +0.04   +0.113   0.952       ATOM   4   O16   UDP   2   −0.109   −8.923   −5.518   +0.01   −0.12   −0.227   0.952       ATOM   5   C14   UDP   2   −0.145   −7.485   −5.733   −0.39   +0.04   +0.113   0.952       ATOM   6   N10   UDP   2   −1.459   −10.745   −5.058   −0.31   +0.03   +0.039   0.952       ATOM   7   C11   UDP   2   −1.501   −11.913   −5.769   −0.63   −0.06   −0.073   0.952       ATOM   8   O17   UDP   2   −1.487   −11.925   −7.002   −0.24   −0.02   −0.026   0.952       ATOM   9   N12   UDP   2   −1.544   −13.072   −5.036   −0.44   −0.20   −0.292   0.952       ATOM   10   H12   UDP   2   −1.561   −14.008   −5.594   −0.27   +0.14   +0.393   0.952       ATOM   11   C9   UDP   2   −1.569   −13.166   −3.644   −0.63   −0.02   −0.023   0.952       ATOM   12   O18   UDP   2   −1.601   −14.289   −3.139   −0.10   −0.02   −0.026   0.952       ATOM   13   C7   UDP   2   −1.530   −11.912   −2.960   −0.50   +0.00   +0.000   0.952       ATOM   14   C5   UDP   2   −1.493   −10.773   −3.668   −0.32   −0.03   −0.050   0.952       ATOM   15   O21   UDP   2   −3.609   −8.501   −5.832   −0.18   −0.63   −0.537   0.952       ATOM   16   H21   UDP   2   −4.156   −9.216   −5.331   +0.08   +0.45   +0.424   0.952       ATOM   17   O23   UDP   2   −2.045   −6.930   −7.123   −0.17   −0.16   −0.537   0.952       ATOM   18   H23   UDP   2   −2.048   −5.927   −7.347   −0.18   −0.24   +0.424   0.952       ATOM   19   C25   UDP   2   0.617   −6.805   −4.595   −0.33   +0.04   +0.113   0.952       ATOM   20   O28   UDP   2   0.258   −5.436   −4.592   +0.09   −0.11   −0.368   0.952       ATOM   21   P39   UDP   2   1.046   −4.109   −4.259   −0.26   +1.02   +1.210   0.952       ATOM   22   O30   UDP   2   0.138   −3.230   −3.468   −0.18   −1.48   −0.850   0.952       ATOM   23   O31   UDP   2   2.369   −4.475   −3.668   +0.10   −0.63   −0.850   0.952       ATOM   24   O32   UDP   2   1.119   −3.593   −5.766   −0.07   −0.37   −0.510   0.952       ATOM   25   P33   UDP   2   1.509   −2.188   −6.421   −0.62   +1.45   +1.210   0.952       ATOM   26   O36   UDP   2   0.656   −1.262   −5.632   −0.76   −2.17   −0.850   0.952       ATOM   27   O35   UDP   2   1.461   −2.168   −7.906   −0.21   −0.24   −0.255   0.952       ATOM   28   O34   UDP   2   3.075   −1.992   −6.076   −0.11   −1.06   −0.850   0.952       TER                 ENDMDL                             MODEL   9                     USER   Run = 9       USER   Cluster Rank = 2       USER   Number of conformations in this cluster = 15       USER                         USER   RMSD from reference structure   = 1.083 A       USER       USER   Estimated Free Energy of Binding   = −9.17 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki   = +1.90e−07 (Temperature = 298.15 K]       USER       USER   Final Docked Energy   = −11.52 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy   = −11.66 kcal/mol       USER   (2) Final Internal Energy of Ligand   = +0.14 kcal/mol       USER   (3) Torsional Free Energy   = +2.49 kcal/mol       USER       USER                     USER   DPF = ligand_3.dpf       USER   NEWDPF move ligand.pdbq       USER   NEWDPF about −1.222000 −8.102000 −5.172000       USER   NEWDPF tran0 −1.395621 −7.942467 −4.768348       USER   NEWDPF quat0 −0.734431 −0.655024 −0.177634 −10.594018       USER   NEWDPF ndihe8       USER   NEWDPF dihe0 13.23 100.78 −16.16 174.84 13.07 −25.15 17.22 41.37       USER                                                                     USER               Rank   x   y   z   vdW   Elec   q   RMS               ATOM   1   C19   UDP   2   −1.525   −9.227   −5.600   −0.42   +0.10   +0.174   1.083       ATOM   2   C1   UDP   2   −2.461   −8.277   −4.854   −0.33   +0.07   +0.113   1.083       ATOM   3   C3   UDP   2   −1.856   −6.912   −5.256   −0.35   +0.04   +0.113   1.083       ATOM   4   O16   UDP   2   −0.245   −8.651   −5.367   +0.03   −0.11   −0.227   1.083       ATOM   5   C14   UDP   2   −0.362   −7.202   −5.386   −0.34   +0.03   +0.113   1.083       ATOM   6   N10   UDP   2   −1.471   −10.588   −5.051   −0.30   +0.03   +0.039   1.083       ATOM   7   C11   UDP   2   −1.397   −11.651   −5.907   −0.65   −0.06   −0.073   1.083       ATOM   8   O17   UDP   2   −1.373   −11.501   −7.131   −0.26   −0.02   −0.026   1.083       ATOM   9   N12   UDP   2   −1.336   −12.896   −5.331   −0.45   −0.21   −0.292   1.083       ATOM   10   H12   UDP   2   −1.260   −13.748   −6.007   −0.24   +0.13   +0.393   1.083       ATOM   11   C9   UDP   2   −1.362   −13.173   −3.965   −0.69   −0.02   −0.023   1.083       ATOM   12   O18   UDP   2   −1.290   −14.351   −3.610   −0.21   −0.02   −0.026   1.083       ATOM   13   C7   UDP   2   −1.447   −12.021   −3.123   −0.52   +0.00   +0.000   1.083       ATOM   14   C5   UDP   2   −1.513   −10.801   −3.676   −0.34   −0.03   −0.050   1.083       ATOM   15   O21   UDP   2   −3.774   −8.383   −5.352   −0.11   −0.63   −0.537   1.083       ATOM   16   H21   UDP   2   −4.328   −8.994   −4.734   +0.08   +0.45   +0.424   1.083       ATOM   17   O23   UDP   2   −2.394   −6.577   −6.540   −0.18   −0.23   −0.537   1.083       ATOM   18   H23   UDP   2   −2.342   −5.559   −6.678   −0.05   −0.31   +0.424   1.083       ATOM   19   C25   UDP   2   0.462   −6.634   −4.229   −0.30   +0.04   +0.113   1.083       ATOM   20   O28   UDP   2   −0.050   −5.350   −3.924   +0.10   −0.14   −0.368   1.083       ATOM   21   P39   UDP   2   0.596   −3.911   −3.866   −0.19   +1.24   +1.210   1.083       ATOM   22   O30   UDP   2   −0.450   −2.965   −3.382   −0.10   −1.94   −0.850   1.083       ATOM   23   O31   UDP   2   1.881   −3.995   −3.105   +0.12   −0.61   −0.850   1.083       ATOM   24   O32   UDP   2   0.775   −3.759   −5.442   −0.13   −0.38   −0.510   1.083       ATOM   25   P33   UDP   2   1.412   −2.619   −6.365   −0.52   +1.23   +1.210   1.083       ATOM   26   O36   UDP   2   0.726   −1.411   −5.835   −0.75   −1.91   −0.850   1.083       ATOM   27   O35   UDP   2   1.384   −2.918   −7.820   −0.13   −0.16   −0.255   1.083       ATOM   28   O34   UDP   2   2.985   −2.619   −5.994   −0.04   −0.98   −0.850   1.083       TER                 ENDMDL                             MODEL   31                     USER   Run = 31       USER   Cluster Rank = 2       USER   Number of conformations in this cluster = 15       USER       USER   RMSD from reference structure = 1.021 A       USER                         USER   Estimated Free Energy of Binding   = −8.83 kcal/mol  [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki   = +3.39e−07   [Temperature = 298.15 K]       USER       USER   Final Docked Energy   = −11.29 kcal/mol  [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy   = −11.32 kcal/mol       USER   (2) Final Internal Energy of Ligand   = +0.03 kcal/mol       USER   (3) Torsional Free Energy   = +2.49 kcal/mol       USER       USER                     USER   DPF = ligand_3.dpf       USER   NEWDPF move ligand.pdbq       USER   NEWDPF about −1.222000 −8.102000 −5.172000       USER   NEWDPF tran0 −1.208769 −8.028328 −5.321952       USER   NEWDPF quat0 −0.916013 0.394792 −0.071126 −1.467934       USER   NEWDPF ndihe8       USER   NEWDPF dihe0 −7.98 118.37 −99.38 −100.30 11.17 −4.82 −31.41 −116.74       USER                                                                     USER               Rank   x   y   z   vdW   Elec   q   RMS               ATOM   1   C19   UDP   2   −1.282   −9.396   −6.018   −0.47   +0.10   +0.174   1.021       ATOM   2   C1   UDP   2   −2.267   −8.343   −5.510   −0.38   +0.07   +0.113   1.021       ATOM   3   C3   UDP   2   −1.561   −7.048   −5.976   −0.38   +0.03   +0.113   1.021       ATOM   4   O16   UDP   2   −0.021   −8.830   −5.682   +0.00   −0.12   −0.227   1.021       ATOM   5   C14   UDP   2   −0.075   −7.390   −5.875   −0.39   +0.03   +0.113   1.021       ATOM   6   N10   UDP   2   −1.354   −10.686   −5.321   −0.33   +0.03   +0.039   1.021       ATOM   7   C11   UDP   2   −1.253   −11.842   −6.044   −0.66   −0.06   −0.073   1.021       ATOM   8   O17   UDP   2   −1.101   −11.833   −7.267   −0.17   −0.02   −0.026   1.021       ATOM   9   N12   UDP   2   −1.313   −13.014   −5.333   −0.43   −0.20   −0.292   1.021       ATOM   10   H12   UDP   2   −1.217   −13.940   −5.900   −0.20   +0.15   +0.393   1.021       ATOM   11   C9   UDP   2   −1.488   −13.133   −3.954   −0.66   −0.02   −0.023   1.021       ATOM   12   O18   UDP   2   −1.514   −14.265   −3.467   −0.16   −0.02   −0.026   1.021       ATOM   13   C7   UDP   2   −1.594   −11.890   −3.256   −0.51   +0.00   +0.000   1.021       ATOM   14   C5   UDP   2   −1.541   −10.739   −3.943   −0.38   −0.03   −0.050   1.021       ATOM   15   O21   UDP   2   −3.509   −8.471   −6.163   −0.21   −0.64   −0.537   1.021       ATOM   16   H21   UDP   2   −4.031   −9.262   −5.758   +0.07   +0.44   +0.424   1.021       ATOM   17   O23   UDP   2   −1.915   −6.848   −7.348   −0.10   −0.10   −0.537   1.021       ATOM   18   H23   UDP   2   −1.537   −5.948   −7.672   −0.23   −0.33   +0.424   1.021       ATOM   19   C25   UDP   2   0.616   −6.715   −4.689   −0.32   +0.04   +0.113   1.021       ATOM   20   O28   UDP   2   1.094   −5.457   −5.126   +0.09   −0.14   −0.368   1.021       ATOM   21   P39   UDP   2   2.523   −4.919   −5.527   −0.36   +0.88   +1.210   1.021       ATOM   22   O30   UDP   2   3.158   −4.362   −4.299   +0.06   −0.77   −0.850   1.021       ATOM   23   O31   UDP   2   3.246   −5.997   −6.271   +0.00   −0.69   −0.850   1.021       ATOM   24   O32   UDP   2   1.988   −3.732   −6.446   +0.01   −0.37   −0.510   1.021       ATOM   25   P33   UDP   2   1.793   −2.165   −6.202   −0.62   +1.51   +1.210   1.021       ATOM   26   O36   UDP   2   1.032   −2.171   −4.925   −0.38   −2.06   −0.850   1.021       ATOM   27   O35   UDP   2   1.275   −1.418   −7.378   −0.33   −0.35   −0.255   1.021       ATOM   28   O34   UDP   2   3.288   −1.589   −5.999   −0.16   −1.10   −0.850   1.021       TER                 ENDMDL                             MODEL   4                     USER   Run = 4       USER   Cluster Rank = 2       USER   Number of conformations in this cluster = 15       USER       USER   RMSD from reference structure = 1.074 A       USER                         USER   Estimated Free Energy of Binding   = −8.77 kcal/mol  [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki   = +3.72e−07   [Temperature = 298.15 K]       USER       USER   Final Docked Energy   = −11.25 kcal/mol  [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy   = −11.26 kcal/mol       USER   (2) Final Internal Energy of Ligand   = +0.01 kcal/mol       USER   (3) Torsional Free Energy   = +2.49 kcal/mol       USER       USER                     USER   DPF = ligand_3.dpf       USER   NEWDPF move ligand.pdbq       USER   NEWDPF about −1.222000 −8.102000 −5.172000       USER   NEWDPF tran0 −0.899388 −8.052323 −5.406975       USER   NEWDPF quat0 −0.333985 0.729098 −0.597386 5.807816       USER   NEWDPF ndihe8       USER   NEWDPF dihe0 62.50 95.79 −47.55 −29.58 8.74 −99.23 −46.88 18.99       USER                                                                     USER               Rank   x   y   z   vdW   Elec   q   RMS               ATOM   1   C19   UDP   2   −1.113   −9.448   −6.012   −0.49   +0.10   +0.174   1.074       ATOM   2   C1   UDP   2   −1.987   −8.308   −5.488   −0.37   +0.06   +0.113   1.074       ATOM   3   C3   UDP   2   −1.248   −7.089   −6.087   −0.37   +0.02   +0.113   1.074       ATOM   4   O16   UDP   2   0.204   −8.947   −5.816   −0.03   −0.12   −0.227   1.074       ATOM   5   C14   UDP   2   0.218   −7.519   −6.089   −0.43   +0.04   +0.113   1.074       ATOM   6   N10   UDP   2   −1.201   −10.692   −5.236   −0.33   +0.03   +0.039   1.074       ATOM   7   C11   UDP   2   −1.282   −11.886   −5.895   −0.66   −0.06   −0.073   1.074       ATOM   8   O17   UDP   2   −1.281   −11.950   −7.127   −0.20   −0.02   −0.026   1.074       ATOM   9   N12   UDP   2   −1.347   −13.012   −5.114   −0.48   −0.21   −0.292   1.074       ATOM   10   H12   UDP   2   −1.395   −13.970   −5.632   −0.26   +0.17   +0.393   1.074       ATOM   11   C9   UDP   2   −1.359   −13.047   −3.719   −0.66   −0.02   −0.023   1.074       ATOM   12   O18   UDP   2   −1.415   −14.147   −3.167   −0.11   −0.02   −0.026   1.074       ATOM   13   C7   UDP   2   −1.279   −11.767   −3.089   −0.47   −0.00   +0.000   1.074       ATOM   14   C5   UDP   2   −1.220   −10.660   −3.844   −0.18   −0.03   −0.050   1.074       ATOM   15   O21   UDP   2   −3.285   −8.392   −6.027   −0.24   −0.60   −0.537   1.074       ATOM   16   H21   UDP   2   −3.966   −8.030   −5.343   +0.08   +0.62   +0.424   1.074       ATOM   17   O23   UDP   2   −1.707   −6.941   −7.434   −0.08   −0.09   −0.537   1.074       ATOM   18   H23   UDP   2   −1.638   −5.954   −7.714   −0.23   −0.30   +0.424   1.074       ATOM   19   O25   UDP   2   1.047   −6.826   −5.006   −0.37   +0.04   +0.113   1.074       ATOM   20   O28   UDP   2   1.843   −5.839   −5.636   +0.07   −0.18   −0.368   1.074       ATOM   21   P39   UDP   2   2.633   −4.580   −5.104   −0.35   +0.96   +1.210   1.074       ATOM   22   O30   UDP   2   2.058   −4.212   −3.779   +0.11   −0.65   −0.850   1.074       ATOM   23   O31   UDP   2   4.098   −4.868   −5.184   −0.03   −1.02   −0.850   1.074       ATOM   24   O32   UDP   2   2.098   −3.580   −6.223   +0.02   −0.41   −0.510   1.074       ATOM   25   P33   UDP   2   1.843   −2.001   −6.246   −0.63   +1.57   +1.210   1.074       ATOM   26   O36   UDP   2   1.032   −1.829   −5.012   −0.48   −2.10   −0.850   1.074       ATOM   27   O35   UDP   2   1.350   −1.476   −7.546   −0.29   −0.33   −0.255   1.074       ATOM   28   O34   UDP   2   3.310   −1.344   −6.088   −0.15   −1.13   −0.850   1.074       TER                 ENDMDL                             MODEL   15                     USER   Run = 15       USER   Cluster Rank = 2       USER   Number of conformations in this cluster = 15       USER       USER   RMSD from reference structure = 1.183 A       USER                         USER   Estimated Free Energy of Binding   = −8.34 kcal/mol  [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki   = +7.73e−07   [Temperature = 298.15 K]       USER       USER   Final Docked Energy   = −11.22 kcal/mol  [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy   = −10.83 kcal/mol       USER   (2) Final Internal Energy of Ligand   = −0.39 kcal/mol       USER   (3) Torsional Free Energy   = +2.49 kcal/mol       USER       USER                     USER   DPF = ligand_3.dpf       USER   NEWPDF move ligand.pdbq       USER   NEWDPF about −1.222000 −8.102000 −5.172000       USER   NEWDPF tran0 −1.166887 −8.068167 −5.148550       USER   NEWDPF quat0 −0.504662 −0.722276 0.472898 −0.546298       USER   NEWDPF ndihe8       USER   NEWDPF dihe0 19.41 109.97 23.82 −21.43 4.01 −150.51 −49.03 176.96       USER                                                                     USER               Rank   x   y   z   vdW   Elec   q   RMS               ATOM   1   C19   UDP   2   −1.261   −9.448   −5.818   −0.46   +0.10   +0.174   1.183       ATOM   2   C1   UDP   2   −2.230   −8.380   −5.313   −0.36   +0.07   +0.113   1.183       ATOM   3   C3   UDP   2   −1.524   −7.098   −5.814   −0.38   +0.03   +0.113   1.183       ATOM   4   O16   UDP   2   0.010   −8.884   −5.514   +0.02   −0.12   −0.227   1.183       ATOM   5   C14   UDP   2   −0.039   −7.447   −5.732   −0.39   +0.04   +0.113   1.183       ATOM   6   N10   UDP   2   −1.328   −10.725   −5.095   −0.32   +0.03   +0.039   1.183       ATOM   7   C11   UDP   2   −1.395   −11.891   −5.806   −0.65   −0.06   −0.073   1.183       ATOM   8   O17   UDP   2   −1.399   −11.902   −7.039   −0.24   −0.02   −0.026   1.183       ATOM   9   N12   UDP   2   −1.442   −13.050   −5.073   −0.46   −0.20   −0.292   1.183       ATOM   10   H12   UDP   2   −1.479   −13.985   −5.632   −0.27   +0.15   +0.393   1.183       ATOM   11   C9   UDP   2   −1.448   −13.146   −3.681   −0.65   −0.02   −0.023   1.183       ATOM   12   O18   UDP   2   −1.487   −14.269   −3.177   −0.11   −0.02   −0.026   1.183       ATOM   13   C7   UDP   2   −1.384   −11.893   −2.997   −0.50   +0.00   +0.000   1.183       ATOM   14   C5   UDP   2   −1.343   −10.753   −3.704   −0.23   −0.03   −0.050   1.183       ATOM   15   O21   UDP   2   −3.483   −8.512   −5.942   −0.22   −0.61   −0.537   1.183       ATOM   16   H21   UDP   2   −4.158   −8.925   −5.282   +0.07   +0.47   +0.424   1.183       ATOM   17   O23   UDP   2   −1.901   −6.921   −7.184   −0.11   −0.12   −0.537   1.183       ATOM   18   H23   UDP   2   −1.646   −5.973   −7.490   −0.22   −0.34   +0.424   1.183       ATOM   19   C25   UDP   2   0.676   −6.755   −4.571   −0.33   +0.04   +0.113   1.183       ATOM   20   O28   UDP   2   1.493   −5.734   −5.113   +0.09   −0.17   −0.368   1.183       ATOM   21   P39   UDP   2   1.440   −4.158   −5.055   −0.30   +0.88   +1.210   1.183       ATOM   22   O30   UDP   2   0.110   −3.769   −4.506   −0.25   −1.13   −0.850   1.183       ATOM   23   O31   UDP   2   2.666   −3.666   −4.353   +0.08   −0.77   −0.850   1.183       ATOM   24   O32   UDP   2   1.458   −3.945   −6.634   +0.02   −0.23   −0.510   1.183       ATOM   25   P33   UDP   2   2.229   −2.922   −7.591   −0.53   +1.10   +1.210   1.183       ATOM   26   O36   UDP   2   1.918   −1.628   −6.929   −0.23   −1.19   −0.850   1.183       ATOM   27   O35   UDP   2   1.955   −3.108   −9.039   −0.13   −0.18   −0.255   1.183       ATOM   28   O34   UDP   2   3.790   −3.308   −7.434   −0.23   −1.26   −0.850   1.183       TER                 ENDMDL                             MODEL   35                     USER   Run = 35       USER   Cluster Rank = 2       USER   Number of conformations in this cluster = 15       USER       USER   RMSD from reference structure = 1.006 A       USER                         USER   Estimated Free Energy of Binding   = −8.67 kcal/mol  [= (1) + (3)]       USER       USER   Estimated Inhibition Constant, Ki   = +4.43e−07   [Temperature = 298.15 K]       USER       USER   Final Docked Energy   = −11.19 kcal/mol  [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy   = −11.16 kcal/mol       USER   (2) Final Internal Energy of Ligand   = −0.03 kcal/mol       USER   (3) Torsional Free Energy   = +2.49 kcal/mol       USER       USER                     USER   DPF = ligand_3.dpf       USER   NEWDPF move ligand.pdbq       USER   NEWDPF about −1.222000 −8.102000 −5.172000       USER   NEWDPF tran0 −1.396748 −8.114173 −5.430786       USER   NEWDPF quat0 0.587115 −0.641976 −0.493116 −4.067627       USER   NEWDPF ndihe8       USER   NEWDPF dihe0 54.84 112.56 3.96 −111.74 3.92 −86.87 −1.81 133.94       USER                                                                     USER               Rank   x   y   z   vdW   Elec   q   RMS               ATOM   1   C19   UDP   2   −1.460   −9.526   −6.032   −0.48   +0.11   +0.174   1.006       ATOM   2   C1   UDP   2   −2.452   −8.474   −5.538   −0.38   +0.08   +0.113   1.006       ATOM   3   C3   UDP   2   −1.818   −7.191   −6.125   −0.41   +0.04   +0.113   1.006       ATOM   4   O16   UDP   2   −0.202   −8.900   −5.805   +0.00   −0.12   −0.227   1.006       ATOM   5   C14   UDP   2   −0.318   −7.478   −6.086   −0.41   +0.03   +0.113   1.006       ATOM   6   N10   UDP   2   −1.448   −10.770   −5.250   −0.32   +0.03   +0.039   1.006       ATOM   7   C11   UDP   2   −1.496   −11.969   −5.904   −0.63   −0.06   −0.073   1.006       ATOM   8   O17   UDP   2   −1.547   −12.039   −7.134   −0.21   −0.02   −0.026   1.006       ATOM   9   N12   UDP   2   −1.468   −13.094   −5.118   −0.44   −0.20   −0.292   1.006       ATOM   10   H12   UDP   2   −1.489   −14.055   −5.632   −0.27   +0.15   +0.393   1.006       ATOM   11   C9   UDP   2   −1.416   −13.124   −3.724   −0.66   −0.02   −0.023   1.006       ATOM   12   O18   UDP   2   −1.390   −14.223   −3.168   −0.11   −0.02   −0.026   1.006       ATOM   13   C7   UDP   2   −1.375   −11.839   −3.101   −0.49   +0.00   +0.000   1.006       ATOM   14   C5   UDP   2   −1.407   −10.733   −3.860   −0.30   −0.03   −0.050   1.006       ATOM   15   O21   UDP   2   −3.722   −8.684   −6.111   −0.19   −0.62   −0.537   1.006       ATOM   16   H21   UDP   2   −4.451   −8.509   −5.404   +0.07   +0.58   +0.424   1.006       ATOM   17   O23   UDP   2   −2.253   −7.093   −7.486   −0.25   −0.24   −0.537   1.006       ATOM   18   H23   UDP   2   −2.010   −6.166   −7.858   −0.21   −0.07   +0.424   1.006       ATOM   19   C25   UDP   2   0.412   −6.705   −4.987   −0.32   +0.03   +0.113   1.006       ATOM   20   O28   UDP   2   0.218   −5.324   −5.229   +0.12   −0.04   −0.368   1.006       ATOM   21   P39   UDP   2   0.614   −4.018   −4.436   −0.20   +1.14   +1.210   1.006       ATOM   22   O30   UDP   2   −0.609   −3.519   −3.745   −0.24   −1.41   −0.850   1.006       ATOM   23   O31   UDP   2   1.824   −4.311   −3.608   +0.12   −0.61   −0.850   1.006       ATOM   24   O32   UDP   2   0.902   −3.133   −5.730   −0.24   −0.55   −0.510   1.006       ATOM   25   P33   UDP   2   1.783   −1.824   −5.984   −0.64   +1.73   +1.210   1.006       ATOM   26   O36   UDP   2   1.298   −0.941   −4.891   −0.73   −1.72   −0.850   1.006       ATOM   27   O35   UDP   2   1.781   −1.344   −7.390   −0.06   −0.39   −0.255   1.006       ATOM   28   O34   UDP   2   3.308   −2.296   −5.733   −0.07   −1.02   −0.850   1.006       TER                 ENDMDL                             MODEL   27                     USER   Run = 27       USER   Cluster Rank = 2       USER   Number of conformations in this cluster = 15       USER       USER   RMSD from reference structure = 0.990 A       USER                         USER   Estimated Free Energy of Binding   = −8.57 kcal/mol  [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki   = +5.23e−07   [Temperature = 298.15 K]       USER       USER   Final Docked Energy   = −11.01 kcal/mol  [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy   = −11.06 kcal/mol       USER   (2) Final Internal Energy of Ligand   = +0.05 kcal/mol       USER   (3) Torsional Free Energy   = +2.49 kcal/mol       USER       USER                     USER   DPF = ligand_3.dpf       USER   NEWDPF move ligand.pdbq       USER   NEWDPF about −1.222000 −8.102000 −5.172000       USER   NEWDPF tran0 −1.188063 −8.021883 −5.111572       USER   NEWDPF quat0 0.342713 −0.664948 −0.663620 1.279332       USER   NEWDPF ndihe8       USER   NEWDPF dihe0 23.90 111.73 −116.30 −138.88 8.77 −105.59 3.54 3.95       USER                                                                     USER               Rank   x   y   z   vdW   Elec   q   RMS               ATOM   1   C19   UDP   2   −1.282   −9.398   −5.786   −0.45   +0.10   +0.174   0.990       ATOM   2   C1   UDP   2   −2.251   −8.322   −5.300   −0.36   +0.07   +0.113   0.990       ATOM   3   C3   UDP   2   −1.521   −7.047   −5.782   −0.38   +0.03   +0.113   0.990       ATOM   4   O16   UDP   2   −0.012   −8.849   −5.453   +0.02   −0.12   −0.227   0.990       ATOM   5   C14   UDP   2   −0.041   −7.411   −5.669   −0.38   +0.04   +0.113   0.990       ATOM   6   N10   UDP   2   −1.378   −10.677   −5.069   −0.31   +0.03   +0.039   0.990       ATOM   7   C11   UDP   2   −1.343   −11.845   −5.779   −0.65   −0.06   −0.073   0.990       ATOM   8   O17   UDP   2   −1.230   −11.856   −7.007   −0.24   −0.02   −0.026   0.990       ATOM   9   N12   UDP   2   −1.423   −13.005   −5.050   −0.47   −0.21   −0.292   0.990       ATOM   10   H12   UDP   2   −1.379   −13.941   −5.607   −0.26   +0.18   +0.393   0.990       ATOM   11   C9   UDP   2   −1.557   −13.099   −3.665   −0.63   −0.02   −0.023   0.990       ATOM   12   O18   UDP   2   −1.609   −14.223   −3.162   −0.10   −0.02   −0.026   0.990       ATOM   13   C7   UDP   2   −1.595   −11.845   −2.982   −0.49   +0.00   +0.000   0.990       ATOM   14   C5   UDP   2   −1.522   −10.705   −3.686   −0.34   −0.03   −0.050   0.990       ATOM   15   O21   UDP   2   −3.491   −8.439   −5.956   −0.21   −0.64   −0.537   0.990       ATOM   16   H21   UDP   2   −4.202   −8.777   −5.291   +0.07   +0.49   +0.424   0.990       ATOM   17   O23   UDP   2   −1.866   −6.862   −7.159   −0.08   −0.10   −0.537   0.990       ATOM   18   H23   UDP   2   −1.568   −5.926   −7.465   −0.21   −0.39   +0.424   0.990       ATOM   19   C25   UDP   2   0.655   −6.730   −4.490   −0.32   +0.04   +0.113   0.990       ATOM   20   O28   UDP   2   0.437   −5.336   −4.607   +0.09   −0.13   −0.368   0.990       ATOM   21   P39   UDP   2   0.444   −4.147   −3.569   −0.23   +1.01   +1.210   0.990       ATOM   22   O30   UDP   2   −0.817   −3.374   −3.757   −0.23   −1.59   −0.850   0.990       ATOM   23   O31   UDP   2   0.739   −4.700   −2.211   +0.16   −0.39   −0.850   0.990       ATOM   24   O32   UDP   2   1.661   −3.366   −4.238   −0.01   −0.54   −0.510   0.990       ATOM   25   P33   UDP   2   1.764   −2.353   −5.471   −0.52   +1.61   +1.210   0.990       ATOM   26   O36   UDP   2   1.038   −3.113   −6.522   −0.06   −0.54   −0.850   0.990       ATOM   27   O35   UDP   2   3.132   −1.837   −5.731   −0.12   −0.31   −0.255   0.990       ATOM   28   O34   UDP   2   0.934   −1.047   −5.003   −0.74   −2.12   −0.850   0.990       TER                 ENDMDL                             MODEL   21                     USER   Run = 21       USER   Cluster Rank = 3       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 2.539 A       USER                         USER   Estimated Free Energy of Binding   = −10.43 kcal/mol  [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki   = +2.27e−08   [Temperature = 298.15 K]       USER       USER   Final Docked Energy   = −12.55 kcal/mol  [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy   = −12.92 kcal/mol       USER   (2) Final Internal Energy of Ligand   = +0.37 kcal/mol       USER   (3) Torsional Free Energy   = +2.49 kcal/mol       USER       USER                     USER   DPF = ligand_3.dpf       USER   NEWDPF move ligand.pdbq       USER   NEWDPF about −1.222000 −8.102000 −5.172000       USER   NEWDPF tran0 1.647507 −6.281227 −6.685684       USER   NEWDPF quat0 −0.076797 −0.823729 −0.561758 40.378962       USER   NEWDPF ndihe8       USER   NEWDPF dihe0 43.50 29.10 −4.82 148.96 178.20 −175.22 −31.58 155.47       USER                                                                     USER               Rank   x   y   z   vdW   Elec   q   RMS               ATOM   1   C19   UDP   3   1.407   −7.635   −7.369   −0.45   +0.08   +0.174   2.539       ATOM   2   C1   UDP   3   0.807   −6.231   −7.424   −0.40   +0.02   +0.113   2.539       ATOM   3   C3   UDP   3   2.093   −5.373   −7.385   −0.51   +0.06   +0.113   2.539       ATOM   4   O16   UDP   3   2.427   −7.500   −6.387   −0.05   −0.12   −0.227   2.539       ATOM   5   C14   UDP   3   3.048   −6.192   −6.519   −0.52   +0.08   +0.113   2.539       ATOM   6   N10   UDP   3   0.492   −8.672   −6.874   −0.40   +0.02   +0.039   2.539       ATOM   7   C11   UDP   3   −0.131   −8.492   −5.670   −0.44   −0.03   −0.073   2.539       ATOM   8   O17   UDP   3   0.051   −7.482   −4.988   +0.06   −0.01   −0.026   2.539       ATOM   9   N12   UDP   3   −0.984   −9.490   −5.270   −0.25   −0.17   −0.292   2.539       ATOM   10   H12   UDP   3   −1.498   −9.347   −4.319   +0.09   +0.21   +0.393   2.539       ATOM   11   C9   UDP   3   −1.255   −10.670   −5.963   −0.59   −0.02   −0.023   2.539       ATOM   12   O18   UDP   3   −2.055   −11.464   −5.466   −0.25   −0.02   −0.026   2.539       ATOM   13   C7   UDP   3   −0.568   −10.801   −7.209   −0.75   +0.00   +0.000   2.539       ATOM   14   C5   UDP   3   0.271   −9.834   −7.607   −0.76   −0.04   −0.050   2.539       ATOM   15   O21   UDP   3   0.134   −6.028   −8.645   −0.10   −0.03   −0.537   2.539       ATOM   16   H21   UDP   3   −0.814   −5.670   −8.460   −0.27   −0.23   +0.424   2.539       ATOM   17   O23   UDP   3   2.595   −5.308   −8.724   −0.12   −0.38   −0.537   2.539       ATOM   18   H23   UDP   3   2.131   −4.541   −9.228   +0.06   +0.26   +0.424   2.539       ATOM   19   C25   UDP   3   3.243   −5.605   −5.120   −0.47   +0.09   +0.113   2.539       ATOM   20   O28   UDP   3   4.328   −4.698   −5.179   −0.06   −0.48   −0.368   2.539       ATOM   21   P39   UDP   3   4.443   −3.166   −5.541   −0.59   +1.89   +1.210   2.539       ATOM   22   O30   UDP   3   5.699   −2.648   −4.927   −0.35   −1.75   −0.850   2.539       ATOM   23   O31   UDP   3   4.260   −3.010   −7.017   −0.26   −1.57   −0.850   2.539       ATOM   24   O32   UDP   3   3.188   −2.708   −4.672   +0.01   −0.53   −0.510   2.539       ATOM   25   P33   UDP   3   2.329   −1.361   −4.619   −0.62   +1.48   +1.210   2.539       ATOM   26   O36   UDP   3   3.406   −0.344   −4.491   −0.19   −0.80   −0.850   2.539       ATOM   27   O35   UDP   3   1.203   −1.386   −3.649   −0.31   −0.41   −0.255   2.539       ATOM   28   O34   UDP   3   1.603   −1.277   −6.061   −0.51   −1.53   −0.850   2.539       TER                 ENDMDL                             MODEL   6                     USER   Run = 6       USER   Cluster Rank = 4       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 2.779 A       USER                         USER   Estimated Free Energy of Binding   = −9.74 kcal/mol  [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki   = +7.20e−08   [Temperature = 298.15 K]       USER       USER   Final Docked Energy   = −12.08 kcal/mol  [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy   = −12.23 kcal/mol       USER   (2) Final Internal Energy of Ligand   = +0.15 kcal/mol       USER   (3) Torsional Free Energy   = +2.49 kcal/mol       USER       USER                     USER   DPF = ligand_3.dpf       USER   NEWDPF move ligand.pdbq       USER   NEWDPF about −1.222000 −8.102000 −5.172000       USER   NEWDPF tran0 0.701191 −7.302628 −6.976651       USER   NEWDPF quat0 0.590050 0.790148 0.165852 −159.3851956       USER   NEWDPF ndihe8       USER   NEWDPF dihe0 28.94 37.56 35.34 133.90 −30.75 −33.69 1.16 39.08       USER                                                                     USER               Rank   x   y   z   vdW   Elec   q   RMS               ATOM   1   C19   UDP   4   −0.547   −8.056   −6.494   −0.47   +0.07   +0.174   2.779       ATOM   2   C1   UDP   4   0.690   −8.363   −7.337   −0.65   +0.06   +0.113   2.779       ATOM   3   C3   UDP   4   1.782   −7.651   −6.505   −0.51   +0.05   +0.113   2.779       ATOM   4   O16   UDP   4   −0.358   −6.688   −6.149   +0.07   −0.01   −0.227   2.779       ATOM   5   C14   UDP   4   1.056   −6.447   −5.909   −0.38   +0.04   +0.113   2.779       ATOM   6   N10   UDP   4   −1.819   −8.124   −7.226   −0.34   +0.02   +0.039   2.779       ATOM   7   C11   UDP   4   −2.570   −9.263   −7.154   −0.59   −0.05   −0.073   2.779       ATOM   8   O17   UDP   4   −2.212   −10.238   −6.489   −0.07   −0.02   −0.026   2.779       ATOM   9   N12   UDP   4   −3.754   −9.259   −7.849   −0.52   −0.21   −0.292   2.779       ATOM   10   H12   UDP   4   4.367   −10.158   −7.784   +0.13   +0.32   +0.393   2.779       ATOM   11   C9   UDP   4   −4.245   −8.214   −8.632   −0.92   −0.02   −0.023   2.779       ATOM   12   O18   UDP   4   −5.334   −8.368   −9.188   −0.45   −0.02   −0.026   2.779       ATOM   13   C7   UDP   4   −3.411   −7.055   −8.672   −0.57   +0.00   +0.000   2.779       ATOM   14   C5   UDP   4   −2.250   −7.051   −8.000   −0.58   −0.02   −0.050   2.779       ATOM   15   O21   UDP   4   0.937   −9.749   −7.365   −0.20   −0.39   −0.537   2.779       ATOM   16   H21   UDP   4   0.812   −10.102   −8.325   +0.01   +0.43   +0.424   2.779       ATOM   17   O23   UDP   4   2.162   −8.550   −5.458   +0.05   −0.27   −0.537   2.779       ATOM   18   H23   UDP   4   2.979   −9.099   −5.756   −0.07   +0.03   +0.424   2.779       ATOM   19   C25   UDP   4   1.442   −5.125   −6.574   −0.33   +0.03   +0.113   2.779       ATOM   20   O28   UDP   4   2.845   −4.979   −6.465   +0.04   −0.29   −0.368   2.779       ATOM   21   P39   UDP   4   3.781   −3.797   −5.998   −0.52   +1.56   +1.210   2.779       ATOM   22   O30   UDP   4   4.930   −4.392   −5.259   −0.09   −1.45   −0.850   2.779       ATOM   23   O31   UDP   4   4.073   −2.926   −7.178   −0.28   −1.44   −0.850   2.779       ATOM   24   O32   UDP   4   2.738   −3.175   −4.965   +0.05   −0.51   −0.510   2.779       ATOM   25   P33   UDP   4   2.122   −1.711   −4.782   −0.58   +1.60   +1.210   2.779       ATOM   26   O36   UDP   4   3.357   −0.883   −4.784   −0.19   −0.91   −0.850   2.779       ATOM   27   O35   UDP   4   1.141   −1.590   −3.673   −0.31   −0.44   −0.255   2.779       ATOM   28   O34   UDP   4   1.241   −1.464   −6.114   −0.62   −1.51   −0.850   2.779       TER                 ENDMDL                             MODEL   50                     USER   Run = 50       USER   Cluster Rank = 50       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 2.809 A       USER                         USER   Estimated Free Energy of Binding   = −9.46 kcal/mol  [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki   = +1.17e−07   [Temperature = 298.15 K]       USER       USER   Final Docked Energy   = −12.07 kcal/mol  [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy   = −11.95 kcal/mol       USER   (2) Final Internal Energy of Ligand   = −0.12 kcal/mol       USER   (3) Torsional Free Energy   = +2.49 kcal/mol       USER       USER                     USER   DPF = ligand_3.dpf       USER   NEWDPF move ligand.pdbq       USER   NEWDPF about −1.222000 −8.102000 −5.172000       USER   NEWDPF tran0 2.180910 −5.980346 −6.489515       USER   NEWDPF quat0 0.302605 0.855562 0.420053 −85.787078       USER   NEWDPF ndihe8       USER   NEWDPF dihe0 13.75 14.76 57.22 −179.75 −2.85 −156.78 −10.65 93.61       USER                                                                     USER               Rank   x   y   z   vdW   Elec   q   RMS               ATOM   1   C19   UDP   5   1.744   −7.426   −6.770   −0.49   +0.08   +0.174   2.809       ATOM   2   C1   UDP   5   1.929   −6.137   −7.570   −0.54   +0.06   +0.113   2.809       ATOM   3   C3   UDP   5   3.255   −5.618   −6.966   −0.54   +0.10   +0.113   2.809       ATOM   4   O16   UDP   5   2.093   −7.027   −5.450   −0.02   −0.12   −0.227   2.809       ATOM   5   C14   UDP   5   3.196   −6.082   −5.511   −0.51   +0.09   +0.113   2.809       ATOM   6   N10   UDP   5   0.359   −7.909   −6.703   −0.33   +0.02   +0.039   2.809       ATOM   7   C11   UDP   5   0.078   −9.188   −7.097   −0.67   −0.04   −0.073   2.809       ATOM   8   O17   UDP   5   0.956   −9.950   −7.508   −0.20   −0.02   −0.026   2.809       ATOM   9   N12   UDP   5   −1.232   −9.584   −6.997   −0.33   −0.18   −0.292   2.809       ATOM   10   H12   UDP   5   −1.462   −10.607   −7.294   +0.07   +0.27   +0.393   2.809       ATOM   11   C9   UDP   5   −2.297   −8.801   −6.552   −0.49   −0.02   −0.023   2.809       ATOM   12   O18   UDP   5   −3.418   −9.312   −6.515   −0.11   −0.02   −0.026   2.809       ATOM   13   C7   UDP   5   −1.940   −7.474   −6.160   −0.44   +0.00   +0.000   2.809       ATOM   14   C5   UDP   5   −0.663   −7.075   −6.260   −0.37   −0.01   −0.050   2.809       ATOM   15   O21   UDP   5   2.107   −6.423   −8.937   −0.09   −0.37   −0.537   2.809       ATOM   16   H21   UDP   5   1.217   −6.286   −9.436   +0.04   +0.23   +0.424   2.809       ATOM   17   O23   UDP   5   4.318   −6.297   −7.643   +0.08   −0.59   −0.537   2.809       ATOM   18   H23   UDP   5   4.388   −5.948   −8.608   +0.01   +0.45   +0.424   2.809       ATOM   19   C25   UDP   5   2.914   −4.943   −4.530   −0.38   +0.09   +0.113   2.809       ATOM   20   O28   UDP   5   4.049   −4.097   −4.512   −0.04   −0.43   −0.368   2.809       ATOM   21   P39   UDP   5   4.348   −2.670   −5.117   −0.66   +1.67   +1.210   2.809       ATOM   22   O30   UDP   5   5.806   −2.405   −4.954   −0.34   −1.78   −0.850   2.809       ATOM   23   O31   UDP   5   3.766   −2.603   −6.492   −0.13   −1.20   −0.850   2.809       ATOM   24   O32   UDP   5   3.525   −1.861   −4.016   −0.05   −0.46   −0.510   2.809       ATOM   25   P33   UDP   5   2.098   −1.141   −4.029   −0.59   +1.34   +1.210   2.809       ATOM   26   O36   UDP   5   2.213   −0.310   −5.257   −0.15   −1.48   −0.850   2.809       ATOM   27   O35   UDP   5   1.712   −0.517   −2.737   −0.03   −0.15   −0.255   2.809       ATOM   28   O34   UDP   5   1.032   −2.339   −4.221   −0.30   −1.93   −0.850   2.809       TER                 ENDMDL                             MODEL   2                     USER   Run = 2       USER   Cluster Rank = 2       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 2.094 A       USER                         USER   Estimated Free Energy of Binding   = −9.35 kcal/mol  [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki   = +1.39e−07   [Temperature = 298.15 K]       USER       USER   Final Docked Energy   = −11.99 kcal/mol  [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy   = −11.84 kcal/mol       USER   (2) Final Internal Energy of Ligand   = −0.14 kcal/mol       USER   (3) Torsional Free Energy   = +2.49 kcal/mol       USER       USER                     USER   DPF = ligand_3.dpf       USER   NEWDPF move ligand.pdbq       USER   NEWDPF about −1.222000 −8.102000 −5.172000       USER   NEWDPF tran0 0.210183 −7.499820 −6.214437       USER   NEWDPF quat0 −0.220355 0.763463 0.607097 −21.532182       USER   NEWDPF ndihe8       USER   NEWDPF dihe0 70.53 60.05 53.56 −28.78 −2.13 −55.53 −41.01 −66.06       USER                                                                     USER               Rank   x   y   z   vdW   Elec   q   RMS               ATOM   1   C19   UDP   6   0.033   −8.791   −7.027   −0.61   +0.09   +0.174   2.094       ATOM   2   C1   UDP   6   −0.798   −7.550   −6.700   −0.47   +0.03   +0.113   2.094       ATOM   3   C3   UDP   6   0.275   −6.447   −6.845   −0.13   +0.00   +0.113   2.094       ATOM   4   O16   UDP   6   1.245   −8.549   −6.323   −0.10   −0.11   −0.227   2.094       ATOM   5   O14   UDP   6   1.563   −7.132   −6.392   −0.51   +0.05   +0.113   2.094       ATOM   6   N1O   UDP   6   −0.510   −10.047   −6.494   −0.40   +0.03   +0.039   2.094       ATOM   7   C11   UDP   6   −0.724   −11.096   −7.344   −0.65   −0.07   −0.073   2.094       ATOM   8   O17   UDP   6   −0.472   −11.019   −8.549   −0.42   −0.03   −0.026   2.094       ATOM   9   N12   UDP   6   −1.218   −12.247   −6.782   −0.10   −0.23   −0.292   2.094       ATOM   10   H12   UDP   6   −1.376   −13.093   −7.450   −0.10   +0.00   +0.393   2.094       ATOM   11   C9   UDP   6   −1.539   −12.435   −5.437   −0.57   −0.02   −0.023   2.094       ATOM   12   O18   UDP   6   −1.968   −13.536   −5.091   +0.10   −0.02   −0.026   2.094       ATOM   13   C7   UDP   6   −1.299   −11.300   −4.602   −0.50   +0.00   +0.000   2.094       ATOM   14   C5   UDP   6   −0.820   −10.169   −5.143   −0.30   −0.03   −0.050   2.094       ATOM   15   O21   UDP   6   −1.809   −7.364   −7.663   −0.13   −0.19   −0.537   2.094       ATOM   16   H21   UDP   6   −2.576   −6.812   −7.254   +0.01   +0.25   +0.424   2.094       ATOM   17   O23   UDP   6   0.365   −6.129   −8.238   0.06   −0.03   −0.537   2.094       ATOM   18   H23   UDP   6   0.079   −5.153   −8.387   0.18   −0.19   +0.424   2.094       ATOM   19   C25   UDP   6   2.032    −6.673   −5.010   −0.43   +0.06   +0.113   2.094       ATOM   20   O28   UDP   6   3.044   −5.701   −5.197   +0.05   −0.29   −0.368   2.094       ATOM   21   P39   UDP   6   4.270   −5.230   −4.322   −0.61   +1.41   +1.210   2.094       ATOM   22   O30   UDP   6   4.013   −5.652   −2.916   −0.19   −0.95   −0.850   2.094       ATOM   23   O31   UDP   6   5.531   −5.692   −4.980   +0.35   −1.45   −0.850   2.094       ATOM   24   O32   UDP   6   3.981   −3.670   −4.480   −0.03   −0.59   −0.510   2.094       ATOM   25   P33   UDP   6   4.704   −2.502   −5.297   −0.66   +1.91   +1.210   2.094       ATOM   26   O36   UDP   6   6.116   −2.693   −4.873   −0.44   −2.01   −0.850   2.094       ATOM   27   O35   UDP   6   4.058   −1.170   −5.169   −0.13   −0.31   −0.255   2.094       ATOM   28   O34   UDP   6   4.493   −2.893   −6.851   −0.20   −1.73   −0.850   2.094       TER                 ENDMDL                             MODEL   42                     USER   Run = 42       USER   Cluster Rank = 7       USER   Number of conformations in this cluster = 7       USER       USER   RMSD from reference structure = 1.403 A       USER                         USER   Estimated Free Energy of Binding   = −9.01 kcal/mol  [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki   = +2.48e−07   [Temperature = 298.15 K]       USER       USER   Final Docked Energy   = −11.81 kcal/mol  [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy   = −11.50 kcal/mol       USER   (2) Final Internal Energy of Ligand   = −0.30 kcal/mol       USER   (3) Torsional Free Energy   = +2.49 kcal/mol       USER       USER                     USER   DPF = ligand_3.dpf       USER   NEWDPF move ligand.pdbq       USER   NEWDPF about −1.222000 −8.102000 −5.172000       USER   NEWDPF tran0 −1.002207 −8.061057 −5.538286       USER   NEWDPF quat0 −0.361604 0.832154 −0.420432 8.389416       USER   NEWDPF ndihe8       USER   NEWDPF dihe0 7.07 72.36 21.51 15.45 7.25 −64.77 −81.28 150.62       USER                                                                     USER               Rank   x   y   z   vdW   Elec   q   RMS               ATOM   1   C19   UDP   7   −1.246   −9.467   −6.107   −0.49   +0.10   +0.174   1.403       ATOM   2   C1   UDP   7   −2.093   −8.317   −5.562   −0.38   +0.07   +0.113   1.403       ATOM   3   C3   UDP   7   −1.383   −7.109   −6.217   −0.38   +0.03   +0.113   1.403       ATOM   4   O16   UDP   7   0.079   −8.964   −5.984   −0.04   −0.12   −0.227   1.403       ATOM   5   C14   UDP   7   0.081   −7.541   −6.283   −0.45   +0.04   +0.113   1.403       ATOM   6   N10   UDP   7   −1.297   −10.696   −5.306   −0.33   +0.03   +0.039   1.403       ATOM   7   C11   UDP   7   −1.441   −11.900   −5.938   −0.64   −0.06   −0.073   1.403       ATOM   8   O17   UDP   7   −1.528   −11.984   −7.165   −0.22   −0.02   −0.026   1.403       ATOM   9   N12   UDP   7   −1.468   −13.012   −5.135   −0.45   −0.20   −0.292   1.403       ATOM   10   H12   UDP   7   −1.566   −13.977   −5.632   −0.27   +0.14   +0.393   1.403       ATOM   11   C9   UDP   7   −1.382   −13.025   −3.742   −0.66   −0.02   −0.023   1.403       ATOM   12   O18   UDP   7   −1.415   −14.115   −3.169   −0.11   −0.02   −0.026   1.403       ATOM   13   C7   UDP   7   −1.240   −11.736   −3.141   −0.46   +0.00   +0.000   1.403       ATOM   14   C5   UDP   7   −1.218   −10.642   −3.918   −0.20   −0.03   −0.050   1.403       ATOM   15   O21   UDP   7   −3.416   −8.408   −6.036   −0.23   −0.63   −0.537   1.403       ATOM   16   H21   UDP   7   −3.988   −8.933   −5.359   +0.08   +0.45   +0.424   1.403       ATOM   17   O23   UDP   7   −1.906   −6.984   −7.543   −0.14   −0.14   −0.537   1.403       ATOM   18   H23   UDP   7   −2.216   −6.016   −7.700   −0.17   −0.09   +0.424   1.403       ATOM   19   C25   UDP   7   0.963   −6.831   −5.254   −0.37   +0.04   +0.113   1.403       ATOM   20   O28   UDP   7   2.187   −6.506   −5.885   +0.03   −0.20   −0.368   1.403       ATOM   21   P39   UDP   7   3.614   −6.105   −5.342   −0.57   +1.08   +1.210   1.403       ATOM   22   O30   UDP   7   3.747   −6.658   −3.965   −0.09   −0.77   −0.850   1.403       ATOM   23   O31   UDP   7   4.638   −6.491   −6.362   −0.04   −1.02   −0.850   1.403       ATOM   24   O32   UDP   7   3.317   −4.541   −5.270   +0.05   −0.49   −0.510   1.403       ATOM   25   P33   UDP   7   4.185   −3.246   −5.625   −0.59   +1.76   +1.210   1.403       ATOM   26   O36   UDP   7   5.441   −3.536   −4.885   −0.25   −1.66   −0.850   1.403       ATOM   27   O35   UDP   7   3.477   −1.955   −5.422   −0.10   −0.31   −0.255   1.403       ATOM   28   O34   UDP   7   4.407   −3.324   −7.224   −0.25   −1.73   −0.850   1.403       TER                 ENDMDL                             MODEL   16                     USER   Run = 16       USER   Cluster Rank = 7       USER   Number of conformations in this cluster = 7       USER       USER   RMSD from reference structure = 1.428 A       USER                         USER   Estimated Free Energy of Binding   = −9.21 kcal/mol   [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki   = +1.77e−07   [Temperature = 298.15 K]       USER       USER   Final Docked Energy   = −11.64 kcal/mol  [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy   = −11.70 kcal/mol       USER   (2) Final Internal Energy of Ligand   = +0.06 kcal/mol       USER   (3) Torsional Free Energy   = +2.49 kcal/mol       USER       USER                     USER   DPF = ligand_3.dpf       USER   NEWDPF move ligand.pdbq       USER   NEWDPF about −1.222000 −8.102000 −5.172000       USER   NEWDPF tran0 −0.774347 −8.091821 −5.085392       USER   NEWDPF quat0 −0.326205 −0.760199 0.561861 −10.744813       USER   NEWDPF ndihe8       USER   NEWDPF dihe0 42.38 122.92 5.66 −35.93 15.79 −34.19 −46.64 −178.37       USER                                                                     USER               Rank   x   y   z   vdW   Elec   q   RMS               ATOM   1   C19   UDP   7   −1.099   −9.411   −5.802   −0.47   +0.10   +0.174   1.428       ATOM   2   C1   UDP   7   −1.877   −8.288   −5.116   −0.34   +0.06   +0.113   1.428       ATOM   3   C3   UDP   7   −1.114   −7.052    −5.647   −0.36   +0.03   +0.113   1.428       ATOM   4   O16   UDP   7   0.253   −8.992   −5.649   +0.00   −0.12   −0.227   1.426       ATOM   5   C14   UDP   7   0.325   −7.547   −5.788   −0.42   +0.04   +0.113   1.428       ATOM   6   N10   UDP   7   −1.203   −10.719   −5.141   −0.33   +0.03   +0.039   1.428       ATOM   7   C11   UDP   7   −1.241   −11.852   −5.905   −0.67   −0.06   −0.073   1.428       ATOM   8   O17   UDP   7   −1.188   −11.808   −7.136   −0.23   −0.02   −0.026   1.428       ATOM   9   N12   UDP   7   −1.324   −13.042   −5.227   −0.47   −0.20   −0.292   1.428       ATOM   10   H12   UDP   7   −1.339   −13.951   −5.829   −0.14   +0.13   +0.393   1.428       ATOM   11   C9   UDP   7   −1.394   −13.199   −3.843   −0.67   −0.02   −0.023   1.428       ATOM   12   O18   UDP   7   −1.458   −14.343   −3.391   −0.15   −0.02   −0.026   1.428       ATOM   13   C7   UDP   7   −1.356   −11.978   −3.101   −0.52   +0.00   +0.000   1.428       ATOM   14   C5   UDP   7   −1.280   −10.809   −3.755   −0.21   −0.03   −0.050   1.428       ATOM   15   O21   UDP   7   −3.209   −8.259   −5.572   −0.21   −0.55   −0.537   1.428       ATOM   16   H21   UDP   7   −3.849   −8.269   −4.765   +0.08   +0.42   +0.424   1.428       ATOM   17   O23   UDP   7   −1.648   −6.754   −6.941   +0.04   −0.03   −0.537   1.428       ATOM   18   H23   UDP   7   −1.173   −5.926   −7.326   −0.19   −0.45   +0.424   1.428       ATOM   19   C25   UDP   7   1.255   −7.002   −4.703   −0.38   +0.05   +0.113   1.428       ATOM   20   O28   UDP   7   2.057   −5.993   −5.289   +0.07   −0.20   −0.368   1.428       ATOM   21   P39   UDP   7   3.606   −5.691   −5.272   −0.53   +1.13   +1.210   1.428       ATOM   22   O30   UDP   7   4.163   −6.256   −4.010   −0.13   −0.91   −0.850   1.428       ATOM   23   O31   UDP   7   4.194   −6.143   −6.570   −0.06   −0.95   −0.850   1.428       ATOM   24   O32   UDP   7   3.453   −4.110   −5.135   +0.03   −0.53   −0.510   1.428       ATOM   25   P33   UDP   7   4.404   −2.884   −5.518   −0.64   +1.84   +1.210   1.428       ATOM   26   O36   UDP   7   5.679   −3.305   −4.882   −0.29   −1.81   −0.850   1.428       ATOM   27   O35   UDP   7   3.828   −1.545   −5.227   −0.15   −0.31   −0.255   1.428       ATOM   28   O34   UDP   7   4.502   −2.926   −7.130   −0.15   −1.82   −0.850   1.428       TER                 ENDMDL                             MODEL   8                     USER   Run = 8       USER   Cluster Rank = 7       USER   Number of conformations in this cluster = 7       USER       USER   RMSD from reference structure = 1.526 A       USER                         USER   Estimated Free Energy of Binding   = −8.80 kcal/mol  [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki   = +3.53e−07   [Temperature = 298.15 K]       USER       USER   Final Docked Energy   = −11.51 kcal/mol  [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy   = −11.29 kcal/mol       USER   (2) Final Internal Energy of Ligand   = −0.22 kcal/mol       USER   (3) Torsional Free Energy   = +2.49 kcal/mol       USER       USER                     USER   DPF = ligand_3.dpf       USER   NEWDPF move ligand.pdbq       USER   NEWDPF about −1.222000 −8.102000 −5.172000       USER   NEWDPF tran0 −0.879901 −7.949029 −5.794197       USER   NEWDPF quat0 −0.681332 −0.681711 −0.266563 9.390671       USER   NEWDPF ndihe8       USER   NEWDPF dihe0 9.34 94.26 −29.92 172.88 −2.08 −178.30 −109.42 27.47       USER                                                                     USER               Rank   x   y   z   vdW   Elec   q   RMS               ATOM   1   C19   UDP   7   −0.959   −9.394   −6.308   −0.52   +0.10   +0.174   1.526       ATOM   2   C1   UDP   7   −1.931   −8.244   −6.048   −0.42   +0.06   +0.113   1.526       ATOM   3   C3   UDP   7   −1.113   −7.054   −6.604   −0.36   +0.02   +0.113   1.526       ATOM   4   O16   UDP   7   0.293   −8.839   −5.920   −0.04   −0.12   −0.227   1.526       ATOM   5   C14   UDP   7   0.335   −7.438   −6.305   −0.45   +0.04   +0.113   1.526       ATOM   6   N10   UDP   7   −1.168   −10.574   −5.458   −0.33   +0.03   +0.039   1.526       ATOM   7   C11   UDP   7   −1.331   −11.798   −6.044   −0.66   −0.06   −0.073   1.526       ATOM   8   O17   UDP   7   −1.306   −11.942   −7.268   −0.21   −0.02   −0.026   1.526       ATOM   9   N12   UDP   7   −1.508   −12.862   −5.195   −0.44   −0.21   −0.292   1.526       ATOM   10   H12   UDP   7   −1.623   −13.845   −5.654   −0.26   +0.13   +0.393   1.526       ATOM   11   C9   UDP   7   −1.557   −12.806   −3.803   −0.62   −0.02   −0.023   1.526       ATOM   12   O18   UDP   7   −1.717   −13.859   −3.184   −0.09   −0.02   −0.026   1.526       ATOM   13   C7   UDP   7   −1.387   −11.498   −3.252   −0.41   +0.00   +0.000   1.526       ATOM   14   C5   UDP   7   −1.218   −10.451   −4.073   −0.22   −0.03   −0.050   1.526       ATOM   15   O21   UDP   7   −3.107   −8.409   −6.804   −0.30   −0.52   −0.537   1.526       ATOM   16   H21   UDP   7   −3.822   −8.877   −6.229   +0.07   +0.47   +0.424   1.526       ATOM   17   O23   UDP   7   −1.321   −7.029   −8.020   −0.10   −0.10   −0.537   1.526       ATOM   18   H23   UDP   7   −1.242   −6.061   −8.361   −0.25   −0.12   +0.424   1.526       ATOM   19   C25   UDP   7   0.942   −6.636   −5.153   −0.35   +0.04   +0.113   1.526       ATOM   20   O28   UDP   7   2.340   −6.859   −5.161   −0.01   −0.21   −0.368   1.526       ATOM   21   P39   UDP   7   3.537   −6.210   −5.960   −0.57   +1.05   +1.210   1.526       ATOM   22   O30   UDP   7   4.786   −6.918   −5.558   −0.20   −0.94   −0.850   1.526       ATOM   23   O31   UDP   7   3.179   −6.177   −7.411   −0.01   −0.67   −0.850   1.526       ATOM   24   O32   UDP   7   3.459   −4.795   −5.231   +0.03   −0.50   −0.510   1.526       ATOM   25   P33   UDP   7   4.428   −3.524   −5.207   −0.61   +1.77   +1.210   1.526       ATOM   26   O36   UDP   7   5.729   −4.167   −4.882   −0.16   −1.78   −0.850   1.526       ATOM   27   O35   UDP   7   3.931   −2.387   −4.390   −0.06   −0.28   −0.255   1.526       ATOM   28   O34   UDP   7   4.407   −2.960   −6.721   −0.24   −1.61   −0.850   1.526       TER                 ENDMDL                             MODEL   48                     USER   Run = 48       USER   Cluster Rank = 7       USER   Number of conformations in this cluster = 7       USER       USER   RMSD from reference structure = 1.587 A       USER                         USER   Estimated Free Energy of Binding   = −8.43 kcal/mol  [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki   = +6.61e−07   [Temperature = 298.15 K]       USER       USER   Final Docked Energy   = −11.17 kcal/mol   [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy   = −10.92 kcal/mol       USER   (2) Final Internal Energy of Ligand   = −0.25 kcal/mol       USER   (3) Torsional Free Energy   = +2.49 kcal/mol       USER       USER                     USER   DPF = ligand_3.dpf       USER   NEWDPF move ligand.pdbq       USER   NEWDPF about −1.222000 −8.102000 −5.172000        USER   NEWDPF tran0 −0.771455 −8.035994 −5.687962       USER   NEWDPF quat0 −0.620735 −0.582754 −0.524486 8.627764       USER   NEWDPF ndihe8       USER   NEWDPF dihe0 11.34 96.63 −93.54 167.70 1.33 −177.52 −106.00 123.25       USER                                                                     USER               Rank   x   y   z   vdW   Elec   q   RMS               ATOM   1   C19   UDP   7   −0.913   −9.466   −6.229   −0.52   +0.10   +0.174   1.587       ATOM   2   C1   UDP   7   −1.837   −8.288   −5.925   −0.41   +0.06   +0.113   1.587       ATOM   3   C3   UDP   7   −0.990   −7.117   −6.474   −0.37   +0.02   +0.113   1.587       ATOM   4   O16   UDP   7   0.366   −8.964   −5.857   −0.03   −0.12   −0.227   1.587       ATOM   5   C14   UDP   7   0.450    −7.558   −6.215   −0.46   +0.04   +0.113   1.587       ATOM   6   N10   UDP   7   −1.146   −10.656   −5.399   −0.34   +0.03   +0.039   1.587       ATOM   7   C11   UDP   7   −1.295   −11.873   −6.003   −0.66   −0.06   −0.073   1.587       ATOM   8   O17   UDP   7   −1.238   −12.002   −7.228   −0.15   −0.02   −0.026   1.587       ATOM   9   N12   UDP   7   −1.496   −12.946   −5.172   −0.44   −0.21   −0.292   1.587       ATOM   10   E12   UDP   7   −1.599   −13.923   −5.645   −0.25   +0.13   +0.393   1.587       ATOM   11   C9   UDP   7   −1.581   −12.906   −3.781   −0.62   −0.02   −0.023   1.587       ATOM   12   O18   UDP   7   −1.758   −13.966   −3.179   −0.09   −0.02   −0.026   1.587       ATOM   13   C7   UDP   7   −1.424   −11.605   −3.210   −0.45   +0.00   +0.000   1.587       ATOM   14   C5   UDP   7   −1.232   −10.549   −4.014   −0.22   −0.03   −0.050   1.587       ATOM   15   O21   UDP   7   −3.035   −8.396   −6.658   −0.29   −0.51   −0.537   1.587       ATOM   16   H21   UDP   7   −3.763   −8.820   −6.065   +0.07   +0.47   +0.424   1.587       ATOM   17   O23   UDP   7   −1.226   −7.054   −7.885   −0.10   −0.09   −0.537   1.587       ATOM   18   H23   UDP   7   −1.081   −6.091   −8.215   −0.25   −0.15   +0.424   1.587       ATOM   19   C25   UDP   7   1.109   −6.802   −5.060   −0.37   +0.04   +0.113   1.587       ATOM   20   O28   UDP   7   2.507   −7.009   −5.151   −0.04   −0.21   −0.368   1.587       ATOM   21   P39   UDP   7   3.657   −6.302   −5.968   −0.59   +1.07   +1.210   1.587       ATOM   22   O30   UDP   7   4.948   −6.936   −5.575   −0.19   −0.98   −0.850   1.587       ATOM   23   O31   UDP   7   3.282   −6.301   −7.416   +0.02   −0.68   −0.850   1.587       ATOM   24   O32   UDP   7   3.509   −4.887   −5.250   +0.03   −0.51   −0.510   1.587       ATOM   25   P33   UDP   7   4.383   −4.123   −4.151   −0.39   +1.50   +1.210   1.587       ATOM   26   O36   UDP   7   4.523   −5.181   −3.116   −0.22   −1.19   −0.850   1.587       ATOM   27   O35   UDP   7   3.869   −2.778   −3.782   +0.11   −0.26   −0.255   1.587       ATOM   28   O34   UDP   7   5.791   −3.818   −4.882   −0.21   −1.87   −0.850   1.587       TER                 ENDMDL                             MODEL   1                     USER   Run = 1       USER   Cluster Rank = 7       USER   Number of conformations in this cluster = 7       USER                         USER   RMSD from reference structure   = 1.273 A       USER       USER   Estimated Free Energy of Binding   = −8.12 kcal/mol  [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki   = +1.11e−06   [Temperature = 298.15 K]       USER       USER   Final Docked Energy   = −10.79 kcal/mol  [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy   = −10.61 kcal/mol       USER   (2) Final Internal Energy of Ligand   = −0.18 kcal/mol       USER   (3) Torsional Free Energy   = +2.49 kcal/mol       USER       USER                     USER   DPF = ligand_3.dpf       USER   NEWDPF move ligand.pdbq       USER   NEWDPF about −1.222000 −8.102000 −5.172000       USER   NEWDPF tran0 −1.036091 −8.065637 −5.469619       USER   NEWDPF quat0 −0.315820 −0.947573 0.048616 −2.804966       USER   NEWDPF ndihe8       USER   NEWDPF dihe0 47.56 72.38 −18.67 45.91 7.30 −119.48 −102.10 −16.59       USER                                                                     USER               Rank   x   y   z   vdW   Elec   q   RMS               ATOM   1   C19   UDP   7   −1.154   −9.438   −6.149   −0.49   +0.10   +0.174   1.273       ATOM   2   C1   UDP   7   −2.105   −8.378   −5.595   −0.38   +0.07   +0.113   1.273       ATOM   3   C3   UDP   7   −1.421   −7.090   −6.110   −0.38   +0.03   +0.113   1.273       ATOM   4   O16   UDP   7   0.127   −8.874   −5.890   −0.03   −0.12   −0.227   1.273       ATOM   5   C14   UDP   7   0.067   −7.436   −6.091    −0.42   +0.03   +0.113   1.273       ATOM   6   N10   UDP   7   −1.190   −10.723   −5.439   −0.34   +0.03   +0.039   1.273       ATOM   7   C11   UDP   7   −1.214   −11.884   −6.160   −0.63   −0.06   −0.073   1.273       ATOM   8   O17   UDP   7   −1.204   −11.884   −7.393   −0.21   −0.02   −0.026   1.273       ATOM   9   N12   UDP   7   −1.234   −13.051   −5.437   −0.40   −0.20   −0.292   1.273       ATOM   10   H12   UDP   7   −1.237   −13.982   −6.005   −0.13   +0.11   +0.393   1.273       ATOM   11   C9   UDP   7   −1.252   −13.159   −4.047   −0.71   −0.02   −0.023   1.273       ATOM   12   O18   UDP   7   −1.261   −14.287   −3.552   −0.20   −0.02   −0.026   1.273       ATOM   13   C7   UDP   7   −1.232   −11.911   −3.351   −0.52   +0.00   +0.000   1.273       ATOM   14   C5   UDP   7   −1.218   −10.764   −4.048   −0.25   −0.03   −0.050   1.273       ATOM   15   O21   UDP   7   −3.381   −8.506   −6.176   −0.24   −0.59   −0.537   1.273       ATOM   16   H21   UDP   7   −4.100   −8.465   −5.439   +0.07   +0.55   +0.424   1.273       ATOM   17   O23   UDP   7   −1.852   −6.899   −7.462   −0.10   −0.10   −0.537   1.273       ATOM   18   H23   UDP   7   −2.206   −5.940   −7.577   −0.18   −0.14   +0.424   1.273       ATOM   19   C25   UDP   7   0.826   −6.755   −4.951   −0.35   +0.04   +0.113   1.273       ATOM   20   O28   UDP   7   2.201   −6.755   −5.287   +0.01   −0.20   −0.368   1.273       ATOM   21   P39   UDP   7   3.369   −5.714   −5.078   −0.49   +1.04   +1.210   1.273       ATOM   22   O30   UDP   7   3.437   −5.395   −3.623   −0.01   −0.76   −0.850   1.273       ATOM   23   O31   UDP   7   4.600   −6.238   −5.746   −0.09   −1.03   −0.850   1.273       ATOM   24   O32   UDP   7   2.654   −4.523   −5.860   +0.07   −0.41   −0.510   1.273       ATOM   25   P33   UDP   7   3.083   −3.018   −6.186   −0.54   +1.36   +1.210   1.273       ATOM   26   O36   UDP   7   3.487   −2.540   −4.838   −0.03   −0.94   −0.850   1.273       ATOM   27   O35   UDP   7   2.090   −2.254   −6.984   −0.13   −0.29   −0.255   1.273       ATOM   28   O34   UDP   7   4.356   −3.156   −7.173   −0.26   −1.68   −0.850   1.273       TER                 ENDMDL                             MODEL   44                     USER   Run = 44       USER   Cluster Rank = 7       USER   Number of conformations in this cluster = 7       USER                         USER   RMSD from reference structure   = 1.201 A       USER       USER   Estimated Free Energy of Binding   = −8.06 kcal/mol  [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki   = +1.24e−06   [Temperature = 298.15 K]       USER       USER   Final Docked Energy   = −10.70 kcal/mol  [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy   = −10.55 kcal/mol       USER   (2) Final Internal Energy of Ligand   = −0.15 kcal/mol       USER   (3) Torsional Free Energy   = +2.49 kcal/mol       USER       USER                     USER   DPF = ligand_3.dpf       USER   NEWDPF move ligand.pdbq       USER   NEWDPF about −1.222000 −8.102000 −5.172000       USER   NEWDPF tran0 −1.098799 −8.237813 −5.185093       USER   NEWDPF quat0 0.049048 −0.696987 0.715404 −4.227680       USER   NEWDPF ndihe8       USER   NEWDPF dihe0 37.20 107.81 −61.20 −75.12 4.82 27.50 −35.16 118.81       USER                                                                     USER               Rank   x   y   z   vdW   Elec   q   RMS               ATOM   1   C19   UDP   7   −1.289   −9.616   −5.836   −0.48   +0.11   +0.174   1.201       ATOM   2   C1   UDP   7   −2.182   −8.499   −5.299   −0.36   +0.07   +0.113   1.201       ATOM   3   C3   UDP   7   −1.439   −7.257   −5.844   −0.39   +0.04   +0.113   1.201       ATOM   4   O16   UDP   7   0.020   −9.112   −5.594   +0.01   −0.13   −0.227   1.201       ATOM   5   C14   UDP   7   0.030   −7.677   −5.824   −0.42   +0.04   +0.113   1.201       ATOM   6   N10   UDP   7   −1.385   −10.883   −5.099   −0.33   +0.03   +0.039   1.201       ATOM   7   C11   UDP   7   −1.523   −12.051   −5.796   −0.61   −0.06   −0.073   1.201       ATOM   8   O17   UDP   7   −1.567   −12.073   −7.028   −0.21   −0.02   −0.026   1.201       ATOM   9   N12   UDP   7   −1.593   −13.202   −5.050   −0.40   −0.20   −0.292   1.201       ATOM   10   H12   UDP   7   −1.686   −14.139   −5.598   −0.27   +0.11   +0.393   1.201       ATOM   11   C9   UDP   7   −1.558   −13.285   −3.658   −0.64   −0.02   −0.023   1.201       ATOM   12   O18   UDP   7   −1.626   −14.401   −3.141   −0.10   −0.02   −0.026   1.201       ATOM   13   C7   UDP   7   −1.419   −12.029   −2.989   −0.52   +0.00   +0.000   1.201       ATOM   14   C5   UDP   7   −1.355   −10.899   −3.708   −0.27   −0.03   −0.050   1.201       ATOM   15   O21   UDP   7   −3.467   −8.575   −5.870   −0.22   −0.58   −0.537   1.201       ATOM   16   H21   UDP   7   −4.172   −8.658   −5.123   +0.07   +0.48   +0.424   1.201       ATOM   17   O23   UDP   7   −1.867   −7.072   −7.197   −0.15   −0.16   −0.537   1.201       ATOM   18   H23   UDP   7   −1.613   −6.126   −7.511   −0.22   −0.25   +0.424   1.201       ATOM   19   C25   UDP   7   0.829   −7.011   −4.702   −0.36   +0.04   +0.113   1.201       ATOM   20   O28   UDP   7   1.417   −5.836   −5.229   +0.09   −0.16   −0.368   1.201       ATOM   21   P39   UDP   7   2.582   −5.576   −6.262   −0.43   +0.81   +1.210   1.201       ATOM   22   O30   UDP   7   3.849   −6.068   −5.649   −0.05   −0.83   −0.850   1.201       ATOM   23   O31   UDP   7   2.176   −6.132   −7.589   −0.03   −0.47   −0.850   1.201       ATOM   24   O32   UDP   7   2.518   −3.986   −6.168   +0.05   −0.42   −0.510   1.201       ATOM   25   P33   UDP   7   3.640   −2.850   −6.087   −0.59   +1.57   +1.210   1.201       ATOM   26   O36   UDP   7   4.486   −3.368   −4.981   −0.10   −1.22   −0.850   1.201       ATOM   27   O35   UDP   7   3.109   −1.463   −6.038   −0.17   −0.34   −0.255   1.201       ATOM   28   O34   UDP   7   4.408   −2.926   −7.507   −0.14   −1.76   −0.850   1.201       TER                 ENDMDL                             MODEL   39                     USER   Run = 39       USER   Cluster Rank = 7       USER   Number of conformations in this cluster = 7       USER                         USER   RMSD from reference structure   = 1.127 A       USER       USER   Estimated Free Energy of Binding   = −7.87 kcal/mol  [=  (1) + (3)]       USER   Estimated Inhibition Constant, Ki   = +1.70e−06   [Temperature = 298.15 K]       USER       USER   Final Docked Energy   = −10.63 kcal/mol  [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy   = −10.36 kcal/mol       USER   (2) Final Internal Energy of Ligand   = −0.27 kcal/mol       USER   (3) Torsional Free Energy   = +2.49 kca1/mol       USER       USER                     USER   DPF = ligand_3.dpf       USER   NEWDPF move ligand.pdbq       USER   NEWDPF about −1.222000 −8.102000 −5.172000       USER   NEWDPF tran0 −1.095795 −7.986866 −5.569457       USER   NEWDPF quat0 0.789896 −0.527010 −0.313567 −2.537097       USER   NEWDPF ndihe8       USER   NEWDPF dihe0 6.09 100.37 −101.87 156.31 4.99 159.87 −92.67 −5.86       USER                                                                     USER               Rank   x   y   z   vdW   Elec   q   RMS               ATOM   1   C19   UDP   7   −1.174   −9.393   −6.182   −0.49   +0.10   +0.174   1.127       ATOM   2   C1   UDP   7   −2.156   −8.324   −5.703   −0.39   +0.07   +0.113   1.127       ATOM   3   C3   UDP   7   −1.482   −7.051   −6.267   −0.38   +0.03   +0.113   1.127       ATOM   4   O16   UDP   7   0.090   −8.795   −5.922   −0.02   −0.12   −0.227   1.127       ATOM   5   C14   UDP   7   0.011   −7.369   −6.196   −0.42   +0.03   +0.113   1.127       ATOM   6   N10   UDP   7   −1.206   −10.642   −5.409   −0.33   +0.03   +0.039   1.127       ATOM   7   C11   UDP   7   −1.242   −11.837   −6.071   −0.65   −0.06   −0.073   1.127       ATOM   8   O17   UDP   7   −1.246   −11.898   −7.303   −0.22   −0.02   −0.026   1.127       ATOM   9   N12   UDP   7   −1.256   −12.967   −5.292   −0.47   −0.21   −0.292   1.127       ATOM   10   H12   UDP   7   −1.268   −13.924   −5.813   −0.20   +0.15   +0.393   1.127       ATOM   11   C9   UDP   7   −1.258   −13.006   −3.898   −0.69   −0.02   −0.023   1.127       ATOM   12   O18   UDP   7   −1.266   −14.108   −3.348   −0.16   −0.02   −0.026   1.127       ATOM   13   C7   UDP   7   −1.227   −11.725   −3.265   −0.45   +0.00   +0.000   1.127       ATOM   14   C5   UDP   7   −1.218   −10.615   −4.017   −0.23   −0.03   −0.050   1.127       ATOM   15   O21   UDP   7   −3.416   −8.504   −6.305   −0.25   −0.60   −0.537   1.127       ATOM   16   H21   UDP   7   −4.003   −9.100   −5.704   +0.07   +0.46   +0.424   1.127       ATOM   17   O23   UDP   7   −1.884   −6.935   −7.636   −0.13   −0.12   −0.537   1.127       ATOM   18   H23   UDP   7   −1.802   −5.955   −7.936   −0.23   −0.19   +0.424   1.127       ATOM   19   C25   UDP   7   0.731   −6.619   −5.075   −0.34   +0.04   +0.113   1.127       ATOM   20   O28   UDP   7   2.072   −6.419   −5.482   +0.04   −0.19   −0.368   1.127       ATOM   21   P39   UDP   7   2.738   −5.637   −6.681   −0.47   +0.85   +1.210   1.127       ATOM   22   O30   UDP   7   4.191   −5.497   −6.379   −0.01   −1.07   −0.850   1.127       ATOM   23   O31   UDP   7   2.341   −6.301   −7.961   −0.04   −0.52   −0.850   1.127       ATOM   24   O32   UDP   7   1.991   −4.258   −6.398   +0.04   −0.32   −0.510   1.127       ATOM   25   P33   UDP   7   2.413   −2.927   −5.618   −0.49   +1.26   +1.210   1.127       ATOM   26   O36   UDP   7   2.890   −3.494   −4.330   +0.06   −0.79   −0.850   1.127       ATOM   27   O35   UDP   7   1.383   −1.856   −5.629   −0.56   −0.43   −0.255   1.127       ATOM   28   O34   UDP   7   3.631   −2.310   −6.482   −0.11   −1.15   −0.850   1.127       TER                 ENDMDL                             MODEL   34                     USER   Run = 34       USER   Cluster Rank = 8       USER   Number of conformations in this cluster = 7       USER                         USER   RMSD from reference structure   = 1.401 A       USER       USER   Estimated Free Energy of Binding   = −8.67 kcal/mol  [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki   = +4.38e−07   [Temperature = 298.15 K]       USER       USER   Final Docked Energy   = −11.51 kcal/mol  [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy   = −11.17 kcal/mol       USER   (2) Final Internal Energy of Ligand   = −0.34 kcal/mol       USER   (3) Torsional Free Energy   = +2.49 kcal/mol       USER       USER                     USER   DPF = ligand_3.dpf       USER   NEWDPF move ligand.pdbq       USER   NEWDPF about −1.222000 −8.102000 −5.172000       USER   NEWDPF tran0 −1.201586 −7.930685 −5.845214       USER   NEWDPF quat0 −0.716298 −0.472628 0.513361 6.920271       USER   NEWDPF ndihe8       USER   NEWDPF dihe0 16.44 95.45 −107.70 161.32 −0.03 −92.36 −44.17 62.17       USER                                                                     USER               Rank   x   y   z   vdW   Elec   q   RMS               ATOM   1   C19   UDP   8   −1.163   −9.367   −6.387   −0.51   +0.10   +0.174   1.401       ATOM   2   C1   UDP   8   −2.230   −8.329   −6.044   −0.43   +0.07   +0.113   1.401       ATOM   3   C3   UDP   8   −1.575   −7.051   −6.619   −0.39   +0.02   +0.113   1.401       ATOM   4   O16   UDP   8   0.046   −8.692   −6.061   −0.02   −0.11   −0.227   1.401       ATOM   5   C14   UDP   8   −0.079   −7.288   −6.415   −0.43   +0.03   −0.113   1.401       ATOM   6   N10   UDP   8   −1.197   −10.577   −5.555   −0.34   +0.03   +0.039   1.401       ATOM   7   C11   UDP   8   −1.226   −11.803   −6.159   −0.64   −0.06   −0.073   1.401       ATOM   8   O17   UDP   8   −1.222   −11.923   −7.386   −0.21   −0.02   −0.026   1.401       ATOM   9   N12   UDP   8   −1.243   −12.893   −5.326   −0.47   −0.21   −0.292   1.401       ATOM   10   H12   UDP   8   −1.250   −13.875   −5.800   −0.22   +0.17   +0.393   1.401       ATOM   11   C9   UDP   8   −1.254   −12.865   −3.932   −0.68   −0.02   −0.023   1.401       ATOM   12   O18   UDP   8   −1.263   −13.940   −3.329   −0.16   −0.02   −0.026   1.401       ATOM   13   C7   UDP   8   −1.230   −11.555   −3.361   −0.40   +0.00   +0.000   1.401       ATOM   14   C5   UDP   8   −1.218   −10.482   −4.167   −0.26   −0.03   −0.050   1.401       ATOM   15   O21   UDP   8   −3.427   −8.603   −6.733   −0.26   −0.56   −0.537   1.401       ATOM   16   H21   UDP   8   −4.099   −9.047   −6.091   +0.07   +0.47   +0.424   1.401       ATOM   17   O23   UDP   8   −1.869   −7.023   −8.019   −0.16   −0.15   −0.537   1.401       ATOM   18   H23   UDP   8   −1.891   −6.048   −8.346   −0.17   −0.03   +0.424   1.401       ATOM   19   C25   UDP   8   0.511   −6.447   −5.281   −0.32   +0.03   +0.113   1.401       ATOM   20   O28   UDP   8   1.202   −5.358   −5.866   +0.08   −0.11   −0.368   1.401       ATOM   21   P39   UDP   8   1.842   −4.039   −5.280   −0.33   +0.92   +1.210   1.401       ATOM   22   O30   UDP   8   2.633   −3.397   −6.369   +0.01   −0.81   −0.850   1.401       ATOM   23   O31   UDP   8   0.764   −3.239   −4.622   −0.26   −1.48   −0.850   1.401       ATOM   24   O32   UDP   8   2.822   −4.782   −4.266   +0.09   −0.41   −0.510   1.401       ATOM   25   P33   UDP   8   4.327   −5.306   −4.387   −0.62   +1.43   +1.210   1.401       ATOM   26   O36   UDP   8   4.253   −6.087   −5.650   −0.08   −0.94   −0.850   1.401       ATOM   27   O35   UDP   8   4.863   −5.932   −3.151   −0.37   −0.40   −0.255   1.401       ATOM   28   O34   UDP   8   5.217   −3.970   −4.568   −0.20   −1.40   −0.850   1.401       TER                 ENDMDL                             MODEL   22                     USER   Run = 22       USER   Cluster Rank = 8       USER   Number of conformations in this cluster = 7       USER                         USER   RMSD from reference structure   = 1.481 A       USER       USER   Estimated Free Energy of Binding   = −8.66 kcal/mol  [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki   = +4.46e−07   [Temperature = 298.15 K]       USER       USER   Final Docked Energy   = −11.42 kcal/mol  [=  (1) + (2) ]       USER       USER   (1) Final Intermolecular Energy   = −11.15 kcal/mol       USER   (2) Final Internal Energy of Ligand   = −0.27 kcal/mol       USER   (3) Torsional Free Energy   = +2.49 kcal/mol       USER       USER                     USER   DPF = ligand_3.dpf       USER   NEWDPF move ligand.pdbq       USER   NEWDPF about −1.222000 −8.102000 −5.172000       USER   NEWDPF tran0 −1.176748 −7.860549 −5.992729       USER   NEWDPF quat0 −0.594025 −0.717009 0.364735 7.634541       USER   NEWDPF ndihe8       USER   NEWDPF dihe0 40.60 105.50 −113.84 164.16 −2.25 −95.39 −45.52 −178.52       USER                                                                     USER               Rank   x   y   z   vdW   Elec   q   RMS               ATOM   1   C19   UDP   8   −1.133   −9.293   −6.546   −0.52   +0.10   +0.174   1.481       ATOM   2   C1   UDP   8   −2.201   −8.245   −6.235   −0.45   +0.07   +0.113   1.481       ATOM   3   C3   UDP   8   −1.509   −6.970   −6.772   −0.21   +0.02   +0.113   1.481       ATOM   4   O16   UDP   8   0.070   −8.634   −6.167   −0.02   −0.11   −0.227   1.481       ATOM   5   C14   UDP   8   −0.026   −7.226   −6.513   −0.43   +0.03   +0.113   1.481       ATOM   6   N10   UDP   8   −1.213   −10.509   −5.726   −0.34   +0.03   +0.039   1.481       ATOM   7   C11   UDP   8   −1.279   −11.727   −6.344   −0.64   −0.06   −0.073   1.481       ATOM   8   O17   UDP   8   −1.271   −11.835   −7.572   −0.23   −0.02   −0.026   1.481       ATOM   9   N12   UDP   8   −1.338   −12.825   −5.523   −0.40   −0.21   −0.292   1.481       ATOM   10   H12   UDP   8   −1.374   −13.801   −6.007   −0.24   +0.09   +0.393   1.481       ATOM   11   C9   UDP   8   −1.358   −12.811   −4.128   −0.67   −0.02   −0.023   1.481       ATOM   12   O18   UDP   8   −1.406   −13.891   −3.537   −0.17   −0.02   −0.026   1.481       ATOM   13   C7   UDP   8   −1.294   −11.508   −3.544   −0.41   +0.00   +0.000   1.481       ATOM   14   C5   UDP   8   −1.241   −10.428   −4.337   −0.31   −0.03   −0.050   1.481       ATOM   15   O21   UDP   8   −3.374   −8.499   −6.972   −0.27   −0.54   −0.537   1.481       ATOM   16   H21   UDP   8   −4.179   −8.549   −6.331   +0.07   +0.59   +0.424   1.481       ATOM   17   O23   UDP   8   −1.749   −6.926   −8.183   −0.14   −0.13   −0.537   1.481       ATOM   18   H23   UDP   8   −1.582   −5.972   −8.530   −0.25   −0.07   −0.424   1.481       ATOM   19   C25   UDP   8   0.530   −6.402   −5.350   −0.32   +0.03   +0.113   1.481       ATOM   20   O28   UDP   8   1.281   −5.334   −5.897   +0.07   −0.12   −0.368   1.481       ATOM   21   P39   UDP   8   1.877   −4.004   −5.290   −0.34   +0.94   +1.210   1.481       ATOM   22   O30   UDP   8   2.714   −3.362   −6.343   +0.00   −0.84   −0.850   1.481       ATOM   23   O31   UDP   8   0.759   −3.210   −4.693   −0.25   −1.51   −0.850   1.481       ATOM   24   O32   UDP   8   2.812   −4.728   −4.222   +0.09   −0.41   −0.510   1.481       ATOM   25   P33   UDP   8   4.284   −5.348   −4.301   −0.62   +1.41   +1.210   1.481       ATOM   26   O36   UDP   8   4.162   −6.212   −5.504   −0.09   −0.89   −0.850   1.481       ATOM   27   O35   UDP   8   4.782   −5.914   −3.020   −0.41   −0.40   −0.255   1.481       ATOM   28   O34   UDP   8   5.251   −4.083   −4.574   −0.20   −1.41   −0.850   1.481       TER                 ENDMDL                             MODEL   26                     USER   Run = 26       USER   Cluster Rank = 8       USER   Number of conformations in this cluster = 7       USER                         USER   RMSD from reference structure   = 1.429 A       USER       USER   Estimated Free Energy of Binding   = −8.88 kcal/mol  [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki   = +3.08e−07   [Temperature = 298.15 K]       USER       USER   Final Docked Energy   = −11.39 kcal/mol  [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy   = −11.37 kcal/mol       USER   (2) Final Internal Energy of Ligand   = −0.02 kcal/mol       USER   (3) Torsional Free Energy   = +2.49 kcal/mol       USER       USER                     USER   DPF = ligand_3.dpf       USER   NEWDPF move ligand.pdbq       USER   NEWDPF about −1.222000 −8.102000 −5.172000       USER   NEWDPF tran0 −1.341901 −7.904705 −5.264523       USER   NEWDPF quat0 0.228582 0.972304 0.048742 13.048923       USER   NEWDPF ndihe8       USER   NEWDPF dihe0 55.67 109.12 −109.63 163.66 13.93 −112.13 −54.80 −148.08       USER                                                                     USER               Rank   x   y   z   vdW   Elec   q   RMS               ATOM   1   C19   UDP   8   −1.561   −9.254   −5.965   −0.45   +0.10   +0.174   1.429       ATOM   2   C1   UDP   8   −2.413   −8.230   −5.214   −0.35   +0.07   +0.113   1.429       ATOM   3   C3   UDP   8   −1.843   −6.913   −5.791   −0.35   +0.04   +0.113   1.429       ATOM   4   O16   UDP   8   −0.261   −8.678   −5.911   +0.01   −0.11   −0.227   1.429       ATOM   5   C14   UDP   8   −0.371   −7.235   −6.043   −0.39   +0.03   +0.113   1.429       ATOM   6   N10   UDP   8   −1.460   −10.564   −5.309   −0.31   +0.03   +0.039   1.429       ATOM   7   C11   UDP   8   −1.460   −11.696   −6.075   −0.65   −0.06   −0.073   1.429       ATOM   8   O17   UDP   8   −1.541   −11.650   −7.304   −0.25   −0.02   −0.026   1.429       ATOM   9   N12   UDP   8   −1.348   −12.888   −5.403   −0.42   −0.21   −0.292   1.429       ATOM   10   H12   UDP   8   −1.331   −13.795   −6.007   −0.24   +0.10   +0.393   1.429       ATOM   11   C9   UDP   8   −1.256   −13.048   −4.020   −0.70   −0.02   −0.023   1.429       ATOM   12   O18   UDP   8   −1.155   −14.192   −3.574   −0.21   −0.02   −0.026   1.429       ATOM   13   C7   UDP   8   −1.269   −11.828   −3.275   −0.49   +0.00   +0.000   1.429       ATOM   14   C5   UDP   8   −1.382   −10.659   −3.923   −0.29   −0.03   −0.050   1.429       ATOM   15   O21   UDP   8   −3.769   −8.360   −5.569   −0.10   −0.68   −0.537   1.429       ATOM   16   H21   UDP   8   −4.358   −8.221   −4.735   +0.07   +0.49   +0.424   1.429       ATOM   17   O23   UDP   8   −2.505   −6.681   −7.039   −0.25   −0.28   −0.537   1.429       ATOM   18   H23   UDP   8   −2.343   −5.711   −7.338   −0.12   −0.24   +0.424   1.429       ATOM   19   C25   UDP   8   0.568   −6.581   −5.027   −0.32   +0.04   +0.113   1.429       ATOM   20   O28   UDP   8   1.336   −5.609   −5.712   +0.08   −0.13   −0.368   1.429       ATOM   21   P39   UDP   8   1.992   −4.242   −5.276   −0.33   +0.89   +1.210   1.429       ATOM   22   O30   UDP   8   2.827   −3.757   −6.412   +0.02   −0.81   −0.850   1.429       ATOM   23   O31   UDP   8   0.918   −3.342   −4.753   −0.26   −1.22   −0.850   1.429       ATOM   24   O32   UDP   8   2.927   −4.872   −4.149   +0.08   −0.41   −0.510   1.429       ATOM   25   P33   UDP   8   4.407   −5.476   −4.169   −0.64   +1.45   +1.210   1.429       ATOM   26   O36   UDP   8   4.309   −6.427   −5.307   −0.12   −0.90   −0.850   1.429       ATOM   27   O35   UDP   8   4.900   −5.939   −2.846   −0.42   −0.44   −0.255   1.429       ATOM   28   O34   UDP   8   5.360   −4.220   −4.525   −0.21   −1.43   −0.850   1.429       TER                 ENDMDL                             MODEL   10                     USER   Run = 10       USER   Cluster Rank = 8       USER   Number of conformations in this cluster = 7       USER                         USER   RMSD from reference structure   = 1.493 A       USER       USER   Estimated Free Energy of Binding   = −8.50 kcal/mol  [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki   = +5.93e−07   [Temperature = 298.15 K]       USER       USER   Final Docked Energy   = −11.15 kcal/mol  [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy   = −10.99 kcal/mol       USER   (2) Final Internal Energy of Ligand   = −0.16 kcal/mol       USER   (3) Torsional Free Energy   = +2.49 kcal/mol       USER       USER                     USER   DPF = ligand_3.dpf       USER   NEWDPF move ligand.pdbq       USER   NEWDPF about −1.222000 −8.102000 −5.172000       USER   NEWDPF tran0 −1.356727 −7.865096 −6.072977       USER   NEWDPF quat0 −0.540705 −0.771116 0.336182 10.301571       USER   NEWDPF ndihe8       USER   NEWDPF dihe0 51.17 115.56 −111.77 −173.57 −5.38 −103.90 −56.53 96.76       USER                                                                     USER               Rank   x   y   z   vdW   Elec   q   RMS               ATOM   1   C19   UDP   8   −1.272   −9.306   −6.598   −0.52   +0.10   +0.174   1.493       ATOM   2   C1   UDP   8   −2.365   −8.267   −6.352   −0.46   +0.08   +0.113   1.493       ATOM   3   C3   UDP   8   −1.666   −6.993   −6.882   −0.28   +0.02   +0.113   1.493       ATOM   4   O16   UDP   8   −0.094   −8.625   −6.179   −0.01   −0.11   −0.227   1.493       ATOM   5   C14   UDP   8   −0.192   −7.224   −6.554   −0.43   +0.02   +0.113   1.493       ATOM   6   N10   UDP   8   −1.372   −10.509   −5.761   −0.33   +0.03   +0.039   1.493       ATOM   7   C11   UDP   8   −1.461   −11.734   −6.361   −0.65   −0.06   −0.073   1.493       ATOM   8   O17   UDP   8   −1.458   −11.859   −7.588   −0.25   −0.02   −0.026   1.493       ATOM   9   N12   UDP   8   −1.538   −12.819   −5.524   −0.36   −0.20   −0.292   1.493       ATOM   10   H12   UDP   8   −1.593   −13.801   −5.994   −0.25   +0.02   +0.393   1.493       ATOM   11   C9   UDP   8   −1.555   −12.785   −4.130   −0.64   −0.02   −0.023   1.493       ATOM   12   O18   UDP   8   −1.622   −13.855   −3.523   −0.14   −0.02   −0.026   1.493       ATOM   13   C7   UDP   8   −1.466   −11.475   −3.564   −0.44   +0.00   +0.000   1.493       ATOM   14   C5   UDP   8   −1.395   −10.408   −4.373   −0.36   −0.03   −0.050   1.493       ATOM   15   O21   UDP   8   −3.501   −8.549   −7.134   −0.27   −0.53   −0.537   1.493       ATOM   16   H21   UDP   8   −4.351   −8.425   −6.564   +0.08   +0.65   +0.424   1.493       ATOM   17   O23   UDP   8   −1.846   −6.976   −8.302   −0.15   −0.15   −0.537   1.493       ATOM   18   H23   UDP   8   −1.515   −6.078   −8.679   −0.19   −0.02   +0.424   1.493       ATOM   19   C25   UDP   8   0.302   −6.373   −5.383   −0.30   +0.02   +0.113   1.493       ATOM   20   O28   UDP   8   1.265   −5.465   −5.886   +0.07   −0.11   −0.368   1.493       ATOM   21   P39   UDP   8   1.824   −4.082   −5.370   −0.33   +0.89   +1.210   1.493       ATOM   22   O30   UDP   8   2.532   −3.428   −6.507   +0.00   −0.78   −0.850   1.493       ATOM   23   O31   UDP   8   0.712   −3.336   −4.706   −0.27   −1.37   −0.850   1.493       ATOM   24   O32   UDP   8   2.886   −4.712   −4.363   +0.08   −0.42   −0.510   1.493       ATOM   25   P33   UDP   8   4.396   −5.208   −4.536   −0.62   +1.47   +1.210   1.493       ATOM   26   O36   UDP   8   4.268   −6.093   −5.723   −0.08   −0.95   −0.850   1.493       ATOM   27   O35   UDP   8   5.025   −5.714   −3.288   −0.27   −0.42   −0.255   1.493       ATOM   28   O34   UDP   8   5.233   −3.870   −4.882   −0.20   −1.52   −0.850   1.493       TER                 ENDMDL                             MODEL   12                     USER   Run = 12       USER   Cluster Rank = 8       USER   Number of conformations in this cluster = 7       USER                         USER   RMSD from reference structure   = 1.208 A       USER       USER   Estimated Free Energy of Binding   = −8.44 kcal/mol  [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki   = +6.54e−07   [Temperature = 298.15 K]       USER       USER   Final Docked Energy   = −10.92 kcal/mol  [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy   = −10.93 kcal/mol       USER   (2) Final Internal Energy of Ligand   = +0.01 kcal/mol       USER   (3) Torsional Free Energy   = +2.49 kcal/mol       USER       USER                     USER   DPF = ligand_3.dpf       USER   NEWDPF move ligand.pdbq       USER   NEWDPF about −1.222000 −8.102000 −5.172000       USER   NEWDPF tran0 −1.031082 −8.105578 −5.575735       USER   NEWDPF quat0 0.448568 −0.893551 0.018796 −0.606664       USER   NEWDPF ndihe8       USER   NEWDPF dihe0 28.65 92.28 −83.24 65.58 5.29 −18.34 5.63 −118.93       USER                                                                     USER               Rank   x   y   z   vdW   Elec   q   RMS               ATOM   1   C19   UDP   8   −1.121   −9.492   −6.231   −0.51   +0.10   +0.174   1.208       ATOM   2   C1   UDP   8   −2.094   −8.423   −5.734   −0.40   +0.07   +0.113   1.208       ATOM   3   C3   UDP   8   −1.394   −7.144   −6.250   −0.39   +0.03   +0.113   1.208       ATOM   4   O16   UDP   8   0.148   −8.920   −5.936   −0.03   −0.12   −0.227   1.208       ATOM   5   C14   UDP   8   0.092   −7.486   −6.168   −0.43   +0.04   +0.113   1.208       ATOM   6   N10   UDP   8   −1.181   −10.762   −5.497   −0.35   +0.03   +0.039   1.208       ATOM   7   C11   UDP   8   −1.218   −11.936   −6.196   −0.60   −0.06   −0.073   1.208       ATOM   8   O17   UDP   8   −1.200   −11.960   −7.428   −0.15   −0.02   −0.026   1.208       ATOM   9   N12   UDP   8   −1.259   −13.089   −5.452   −0.34   −0.20   −0.292   1.208       ATOM   10   H12   UDP   8   −1.273   −14.030   −6.001   −0.04   +0.09   +0.393   1.208       ATOM   11   C9   UDP   8   −1.287   −13.170   −4.059   −0.70   −0.02   −0.023   1.208       ATOM   12   O18   UDP   8   −1.317   −14.288   −3.543   −0.19   −0.02   −0.026   1.208       ATOM   13   C7   UDP   8   −1.253   −11.909   −3.387   −0.52   +0.00   +0.000   1.208       ATOM   14   C5   UDP   8   −1.218   −10.777   −4.106   −0.27   −0.03   −0.050   1.208       ATOM   15   O21   UDP   8   −3.348   −8.567   −6.359   −0.26   −0.57   −0.537   1.208       ATOM   16   H21   UDP   8   −4.054   −8.829   −5.656   +0.07   +0.49   +0.424   1.208       ATOM   17   O23   UDP   8   −1.775   −6.981   −7.620   −0.12   −0.12   −0.537   1.208       ATOM   18   H23   UDP   8   −1.806   −5.979   −7.851   −0.23   −0.20   +0.424   1.208       ATOM   19   C25   UDP   8   0.808   −6.779   −5.015   −0.35   +0.04   +0.113   1.208       ATOM   20   O28   UDP   8   0.526   −5.396   −5.115   +0.09   −0.09   −0.368   1.208       ATOM   21   P39   UDP   8   1.422   −4.122   −5.372   −0.30   +0.81   +1.210   1.208       ATOM   22   O30   UDP   8   1.790   −4.111   −6.817   +0.02   −0.45   −0.850   1.208       ATOM   23   O31   UDP   8   0.723   −2.926   −4.810   −0.21   −1.92   −0.850   1.208       ATOM   24   O32   UDP   8   2.660   −4.627   −4.504   +0.09   −0.40   −0.510   1.208       ATOM   25   P33   UDP   8   4.167   −5.012   −4.870   −0.57   +1.42   +1.210   1.208       ATOM   26   O36   UDP   8   3.952   −5.952   −6.002   −0.05   −0.88   −0.850   1.208       ATOM   27   O35   UDP   8   4.999   −5.418   −3.708   −0.20   −0.38   −0.255   1.208       ATOM   28   O34   UDP   8   4.837   −3.628   −5.368   −0.10   −1.50   −0.850   1.208       TER                 ENDMDL                             MODEL   14                     USER   Run = 14       USER   Cluster Rank = 8       USER   Number of conformations in this cluster = 7       USER                         USER   RMSD from reference structure   = 0.987 A       USER       USER   Estimated Free Energy of Binding   = −7.93 kcal/mol  [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki   = +1.53e−06   [Temperature = 298.15 K]       USER       USER   Final Docked Energy   = −10.80 kcal/mol  [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy   = −10.42 kcal/mol       USER   (2) Final Internal Energy of Ligand   = −0.38 kcal/mol       USER   (3) Torsional Free Energy   = +2.49 kcal/mol       USER       USER                     USER   DPF = ligand_3.dpf       USER   NEWDPF move ligand.pdbq       USER   NEWDPF about −1.222000 −8.102000 −5.172000       USER   NEWDPF tran0 −1.127703 −7.969744 −5.657029       USER   NEWDPF quat0 0.795322 0.194661 −0.574082 −3.139641       USER   NEWDPF ndihe8       USER   NEWDPF dihe0 2.81 82.31 39.31 172.53 3.32 −162.25 −97.49 37.38       USER                                                                     USER               Rank   x   y   z   vdW   Elec   q   RMS               ATOM   1   C19   UDP   8   −1.160   −9.382   −6.260   −0.50   +0.10   +0.174   0.987       ATOM   2   C1   UDP   8   −2.176   −8.327   −5.824   −0.40   +0.07   +0.113   0.987       ATOM   3   C3   UDP   8   −1.507   −7.047   −6.375   −0.38   +0.03   +0.113   0.987       ATOM   4   O16   UDP   8   0.084   −8.758   −5.962   −0.02   −0.11   −0.227   0.987       ATOM   5   C14   UDP   8   −0.012   −7.337   −6.251   −0.42   +0.03   +0.113   0.987       ATOM   6   N10   UDP   8   −1.195   −10.625   −5.477   −0.34   +0.03   +0.039   0.987       ATOM   7   C11   UDP   8   −1.222   −11.825   −6.132   −0.64   −0.06   −0.073   0.987       ATOM   8   O17   UDP   8   −1.215   −11.895   −7.363   −0.21   −0.02   −0.026   0.987       ATOM   9   H12   UDP   8   −1.240   −12.949   −5.344   −0.46   −0.21   −0.292   0.987       ATOM   10   H12   UDP   8   −1.245   −13.910   −5.858   −0.20   +0.15   +0.393   0.987       ATOM   11   C9   UDP   8   −1.254   −12.978   −3.950   −0.69   −0.02   −0.023   0.987       ATOM   12   O18   UDP   8   −1.264   −14.076   −3.392   −0.17   −0.02   −0.026   0.987       ATOM   13   C7   UDP   8   −1.232   −11.692   −3.326   −0.45   +0.00   +0.000   0.987       ATOM   14   C5   UDP   8   −1.220   −10.587   −4.087   −0.25   −0.03   −0.050   0.987       ATOM   15   O21   UDP   8   −3.412   −8.535   −6.466   −0.26   −0.59   −0.537   0.987       ATOM   16   H21   UDP   8   −3.987   −9.181   −5.906   +0.07   +0.45   +0.424   0.987       ATOM   17   O23   UDP   8   −1.864   −6.949   −7.758   −0.14   −0.13   −0.537   0.987       ATOM   18   H23   UDP   8   −2.085   −5.971   −7.987   −0.16   −0.09   +0.424   0.987       ATOM   19   C25   UDP   8   0.656   −6.564   −5.113   −0.33   +0.04   +0.113   0.987       ATOM   20   O28   UDP   8   2.032   −6.441   −5.424   +0.04   −0.19   −0.368   0.987       ATOM   21   P39   UDP   8   2.906   −5.276   −6.032   −0.43   +0.95   +1.210   0.987       ATOM   22   O30   UDP   8   4.304   −5.777   −6.158   −0.04   −1.04   −0.850   0.987       ATOM   23   O31   UDP   8   2.226   −4.761   −7.260   +0.01   −0.51   −0.850   0.987       ATOM   24   O32   UDP   8   2.787   −4.317   −4.765   +0.08   −0.44   −0.510   0.987       ATOM   25   P33   UDP   8   2.239   −2.828   −4.568   −0.41   +1.30   +1.210   0.987       ATOM   26   O36   UDP   8   2.967   −2.115   −5.651   −0.08   −1.01   −0.850   0.987       ATOM   27   O35   UDP   8   2.300   −2.329   −3.170   +0.05   −0.21   −0.255   0.987       ATOM   28   O34   UDP   8   0.657   −2.926   −4.882   −0.21   −1.98   −0.850   0.987       TER                 ENDMDL                             MODEL   36                     USER   Run = 36       USER   Cluster Rank = 8       USER   Number of conformations in this cluster = 7       USER                         USER   RMSD from reference structure   = 0.984 A       USER       USER   Estimated Free Energy of Binding   = −7.06 kcal/mol  [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki   = +6.63e−06   [Temperature = 298.15 K]       USER       USER   Final Docked Energy   = −9.81 kcal/mol  [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy   = −9.56 kcal/mol       USER   (2) Final Internal Energy of Ligand   = −0.26 kcal/mol       USER   (3) Torsional Free Energy   = +2.49 kcal/mol       USER       USER                     USER   DPF = ligand_3.dpf       USER   NEWDPF move ligand.pdbq       USER   NEWDPF about −1.222000 −8.102000 −5.172000       USER   NEWDPF tran0 −1.365593 −7.922776 −5.247683       USER   NEWDPF quat0 −0.250453 0.647135 −0.720063 −5.807668       USER   NEWDPF ndihe8       USER   NEWDPF dihe0 56.95 62.74 57.91 179.99 3.09 172.35 −106.34 −125.40       USER                                                                     USER               Rank   x   y   z   vdW   Elec   q   RMS               ATOM   1   C19   UDP   8   −1.303   −9.289   −5.946   −0.46   +0.10   +0.174   0.984       ATOM   2   C1   UDP   8   −2.387   −8.311   −5.495   −0.38   +0.08   +0.113   0.984       ATOM   3   C3   UDP   8   −1.749   −6.968   −5.921   −0.36   +0.03   +0.113   0.984       ATOM   4   O16   UDP   8   −0.106   −8.637   −5.540   +0.01   −0.11   −0.227   0.984       ATOM   5   C14   UDP   8   −0.251   −7.204   −5.736   −0.37   +0.03   +0.113   0.984       ATOM   6   N10   UDP   8   −1.323   −10.584   −5.254   −0.32   +0.03   +0.039   0.984       ATOM   7   C11   UDP   8   −1.267   −11.735   −5.989   −0.67   −0.06   −0.073   0.984       ATOM   8   O17   UDP   8   −1.198   −11.718   −7.220   −0.25   −0.02   −0.026   0.984       ATOM   9   N12   UDP   8   −1.275   −12.912   −5.283   −0.47   −0.21   −0.292   0.984       ATOM   10   H12   UDP   8   −1.214   −13.834   −5.861   −0.23   +0.17   +0.393   0.984       ATOM   11   C9   UDP   8   −1.355   −13.040   −3.896   −0.67   −0.02   −0.023   0.984       ATOM   12   O18   UDP   8   −1.344   −14.174   −3.416   −0.17   −0.02   −0.026   0.984       ATOM   13   C7   UDP   8   −1.418   −11.802   −3.185   −0.49   +0.00   +0.000   0.984       ATOM   14   C5   UDP   8   −1.416   −10.646   −3.867   −0.29   −0.03   −0.050   0.984       ATOM   15   O21   UDP   8   −3.578   −8.523   −6.217   −0.20   −0.64   −0.537   0.984       ATOM   16   H21   UDP   8   −4.387   −8.390   −5.593   +0.07   +0.63   +0.424   0.984       ATOM   17   O23   UDP   8   −2.039   −6.788   −7.311   −0.12   −0.12   −0.537   0.984       ATOM   18   H23   UDP   8   −2.592   −5.930   −7.438   −0.15   +0.00   +0.424   0.984       ATOM   19   C25   UDP   8   0.323   −6.487   −4.513   −0.29   +0.04   +0.113   0.984       ATOM   20   O28   UDP   8   1.733   −6.469   −4.645   +0.06   −0.18   −0.368   0.984       ATOM   21   P39   UDP   8   2.727   −5.640   −5.548   −0.41   +0.86   +1.210   0.984       ATOM   22   O30   UDP   8   4.085   −6.233   −5.388   −0.08   −0.86   −0.850   0.984       ATOM   23   O31   UDP   8   2.154   −5.548   −6.927   +0.02   −0.46   −0.850   0.984       ATOM   24   O32   UDP   8   2.621   −4.295   −4.701   +0.09   −0.42   −0.510   0.984       ATOM   25   P33   UDP   8   1.850   −2.914   −4.935   −0.41   +1.42   +1.210   0.984       ATOM   26   O36   UDP   8   2.278   −2.584   −6.320   −0.06   −0.92   −0.850   0.984       ATOM   27   O35   UDP   8   2.018   −1.922   −3.843   −0.07   −0.29   −0.255   0.984       ATOM   28   O34   UDP   8   0.282   −3.301   −4.876   −0.20   −1.71   −0.850   0.984       TER                 ENDMDL                             MODEL   38                     USER   Run = 38       USER   Cluster Rank = 9       USER   Number of conformations in this cluster = 5       USER                         USER   RMSD from reference structure   = 1.478 A       USER       USER   Estimated Free Energy of Binding   = −8.41 kcal/mol  [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki   = +6.84e−07   [Temperature = 298.15 K]       USER       USER   Final Docked Energy   = −11.32 kcal/mol  [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy   = −10.90 kcal/mol       USER   (2) Final Internal Energy of Ligand   = −0.42 kcal/mol       USER   (3) Torsional Free Energy   = +2.49 kcal/mol       USER       USER                     USER   DPF = ligand_3.dpf       USER   NEWDPF move ligand.pdbq       USER   NEWDPF about −1.222000 −8.102000 −5.172000       USER   NEWDPF tran0 −1.046979 −7.996171 −5.541821       USER   NEWDPF quat0 0.894621 0.368239 −0.253089 −1.612643       USER   NEWDPF ndihe8       USER   NEWDPF dihe0 19.73 86.06 52.40 −10.32 4.12 −147.72 −71.97 145.18       USER                                                                     USER               Rank   x   y   z   vdW   Elec   q   RMS               ATOM   1   C19   UDP   9   −1.113   −9.396   −6.171   −0.49   +0.10   +0.174   1.478       ATOM   2   C1   UDP   9   −2.104   −8.325   −5.715   −0.39   +0.07   +0.113   1.478       ATOM   3   C3   UDP   9   −1.404   −7.051   −6.243   −0.38   +0.02   +0.113   1.478       ATOM   4   O16   UDP   9   0.145   −8.808   −5.862   −0.02   −0.12   −0.227   1.478       ATOM   5   C14   UDP   9   0.084   −7.380   −6.125   −0.42   +0.03   +0.113   1.478       ATOM   6   N10   UDP   9   −1.179   −10.652   −5.411   −0.34   +0.03   +0.039   1.478       ATOM   7   C11   UDP   9   −1.218   −11.839   −6.087   −0.65   −0.06   −0.073   1.478       ATOM   8   O17   UDP   9   −1.197   −11.887   −7.319   −0.20   −0.02   −0.026   1.478       ATOM   9   N12   UDP   9   −1.264   −12.977   −5.321   −0.46   −0.20   −0.292   1.478       ATOM   10   H12   UDP   9   −1.279   −13.929   −5.852   −0.18   +0.14   +0.393   1.478       ATOM   11   C9   UDP   9   −1.296   −13.030   −3.928   −0.69   −0.02   −0.023   1.478       ATOM   12   O18   UDP   9   −1.330   −14.138   −3.390   −0.17   −0.02   −0.026   1.478       ATOM   13   C7   UDP   9   −1.260   −11.757   −3.280   −0.47   +0.00   +0.000   1.478       ATOM   14   C5   UDP   9   −1.219   −10.639   −4.020   −0.23   −0.03   −0.050   1.478       ATOM   15   O21   UDP   9   −3.344   −8.491   −6.361   −0.26   −0.59   −0.537   1.478       ATOM   16   H21   UDP   9   −4.027   −8.887   −5.699   +0.07   +0.48   +0.424   1.478       ATOM   17   O23   UDP   9   −1.758   −6.919   −7.623   −0.10   −0.10   −0.537   1.478       ATOM   18   H23   UDP   9   −1.894   −5.925   −7.849   −0.22   −0.20   +0.424   1.478       ATOM   19   C25   UDP   9   0.771   −6.645   −4.973   −0.34   +0.04   +0.113   1.478       ATOM   20   O28   UDP   9   1.938   −6.031   −5.487   +0.07   −0.19   −0.368   1.478       ATOM   21   P39   UDP   9   2.381   −4.527   −5.672   −0.36   +0.89   +1.210   1.478       ATOM   22   O30   UDP   9   1.262   −3.664   −5.199   −0.08   −0.78   −0.850   1.478       ATOM   23   O31   UDP   9   3.728   −4.347   −5.046   +0.01   −0.93   −0.850   1.478       ATOM   24   O32   UDP   9   2.397   −4.567   −7.265   +0.01   −0.35   −0.510   1.478       ATOM   25   P33   UDP   9   3.574   −4.543   −8.347   −0.71   +1.27   +1.210   1.478       ATOM   26   O36   UDP   9   4.361   −3.371   −7.882   −0.26   −1.68   −0.850   1.478       ATOM   27   O35   UDP   9   3.115   −4.626   −9.757   −0.21   −0.20   −0.255   1.478       ATOM   28   O34   UDP   9   4.378   −5.926   −8.114   −0.07   −0.97   −0.850   1.478       TER                 ENDMDL                             MODEL   30                     USER   Run = 30       USER   Cluster Rank = 9       USER   Number of conformations in this cluster = 5       USER                         USER   RMSD from reference structure   = 1.166 A       USER       USER   Estimated Free Energy of Binding   = −8.41 kcal/mol  [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki   = +6.89e−07   [Temperature = 298.15 K]       USER       USER   Final Docked Energy   = −11.26 kcal/mol  [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy   = −10.90 kcal/mol       USER   (2) Final Internal Energy of Ligand   = −0.36 kcal/mol       USER   (3) Torsional Free Energy   = +2.49 kcal/mol       USER       USER                     USER   DPF = ligand_3.dpf       USER   NEWDPF move ligand.pdbq       USER   NEWDPF about −1.222000 −8.102000 −5.172000       USER   NEWDPF tran0 −1.046941 −8.001134 −5.504904       USER   NEWDPF quat0 −0.534048 −0.795776 0.285539 1.180865       USER   NEWDPF ndihe8       USER   NEWDPF dihe0 40.93 74.31 30.18 178.37 4.15 −20.95 −0.13 −151.79       USER                                                                     USER               Rank   x   y   z   vdW   Elec   q   RMS               ATOM   1   C19   UDP   9   −1.111   −9.392   −6.154   −0.49   +0.10   +0.174   1.166       ATOM   2   C1   UDP   9   −2.103   −8.326   −5.689   −0.39   +0.07   +0.113   1.166       ATOM   3   C3   UDP   9   −1.398   −7.046   −6.194   −0.37   +0.02   +0.113   1.166       ATOM   4   O16   UDP   9   0.146   −8.810   −5.829   −0.02   −0.12   −0.227   1.166       ATOM   5   C14   UDP   9   0.088   −7.378   −6.072   −0.42   +0.03   +0.113   1.166       ATOM   6   N10   UDP   9   −1.183   −10.658   −5.413   −0.34   +0.03   +0.039   1.166       ATOM   7   C11   UDP   9   −1.218   −11.836   −6.106   −0.65   −0.06   −0.073   1.166       ATOM   8   O17   UDP   9   −1.190   −11.867   −7.338   −0.20   −0.02   −0.026   1.166       ATOM   9   N12   UDP   9   −1.270   −12.984   −5.356   −0.44   −0.20   −0.292   1.166       ATOM   10   H12   UDP   9   −1.282   −13.928   −5.901   −0.16   +0.13   +0.393   1.166       ATOM   11   C9   UDP   9   −1.311   −13.058   −3.964   −0.69   −0.02   −0.023   1.166       ATOM   12   O18   UDP   9   −1.349   −14.173   −3.442   −0.17   −0.02   −0.026   1.166       ATOM   13   C7   UDP   9   −1.278   −11.793   −3.298   −0.48   +0.00   +0.000   1.166       ATOM   14   C5   UDP   9   −1.232   −10.665   −4.022   −0.24   −0.03   −0.050   1.166       ATOM   15   O21   UDP   9   −3.340   −8.482   −6.344   −0.26   −0.59   −0.537   1.166       ATOM   16   H21   UDP   9   −4.095   −8.539   −5.646   +0.07   +0.55   +0.424   1.166       ATOM   17   O23   UDP   9   −1.745   −6.894   −7.575   −0.08   −0.09   −0.537   1.166       ATOM   18   H23   UDP   9   −2.068   −5.932   −7.744   −0.19   −0.17   −0.424   1.166       ATOM   19   C25   UDP   9   0.769   −6.660   −4.906   −0.33   +0.04   +0.113   1.166       ATOM   20   O28   UDP   9   0.595   −5.268   −5.094   +0.09   −0.10   −0.368   1.166       ATOM   21   P39   UDP   9   1.599   −4.067   −5.295   −0.32   +0.88   +1.210   1.166       ATOM   22   O30   UDP   9   0.808   −2.804   −5.257   −0.26   −1.66   −0.850   1.166       ATOM   23   O31   UDP   9   2.729   −4.223   −4.328   +0.09   −0.72   −0.850   1.166       ATOM   24   O32   UDP   9   1.970   −4.427   −6.803   +0.03   −0.28   −0.510   1.166       ATOM   25   P33   UDP   9   3.359   −4.577   −7.580   −0.60   +1.24   +1.210   1.166       ATOM   26   O36   UDP   9   4.031   −3.305   −7.205   −0.29   −1.40   −0.850   1.166       ATOM   27   O35   UDP   9   3.226   −4.960   −9.009   −0.19   −0.22   −0.255   1.166       ATOM   28   O34   UDP   9   4.079   −5.852   −6.897   −0.05   −0.96   −0.850   1.166       TER                 ENDMDL                             MODEL   32                     USER   Run = 32       USER   Cluster Rank = 9       USER   Number of conformations in this cluster = 5       USER                         USER   RMSD from reference structure   = 1.337 A       USER       USER   Estimated Free Energy of Binding   = −8.45 kcal/mol  [(1) + (3)]       USER   Estimated Inhibition Constant, Ki   = 6.45e−07   [Temperature = 298.15 K]       USER       USER   Final Docked Energy   = −11.15 kcal/mol  [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy   = −10.94 kcal/mol       USER   (2) Final Internal Energy of Ligand   = −0.22 kcal/mol       USER   (3) Torsional Free Energy   = +2.49 kcal/mol       USER       USER                     USER   DPF = ligand_3.dpf       USER   NEWDPF move ligand.pdbq       USER   NEWDPF about −1.222000 −8.102000 −5.172000       USER   NEWDPF tran0 −1.007618 −8.024051 −5.554527       USER   NEWDPF quat0 0.038449 0.977474 −0.207523 4.243013       USER   NEWDPF ndihe8       USER   NEWDPF dihe0 57.72 87.38 31.32 −156.52 8.88 −34.37 −8.16 61.24       USER                                                                     USER               Rank   x   y   z   vdW   Elec   q   RMS               ATOM   1   C19   UDP   9   −1.160   −9.403   −6.213   −0.50   +0.10   +0.174   1.337       ATOM   2   C1   UDP   9   −2.083   −8.324   −5.648   −0.39   +0.07   +0.113   1.337       ATOM   3   C3   UDP   9   −1.397   −7.051   −6.198   −0.38   +0.02   +0.113   1.337       ATOM   4   O16   UDP   9   0.134   −8.853   −5.994   −0.03   −0.12   −0.227   1.337       ATOM   5   C14   UDP   9   0.086   −7.416   −6.212   −0.43   +0.03   +0.113   1.337       ATOM   6   N10   UDP   9   −1.194   −10.679   −5.485   −0.34   +0.03   +0.039   1.337       ATOM   7   C11   UDP   9   −1.218   −11.849   −6.190   −0.63   −0.06   −0.073   1.337       ATOM   8   O17   UDP   9   −1.211   −11.866   −7.423   −0.21   −0.02   −0.026   1.337       ATOM   9   N12   UDP   9   −1.235   −13.006   −5.452   −0.40   −0.20   −0.292   1.337       ATOM   10   H12   UDP   9   −1.238   −13.945   −6.007   −0.15   +0.11   +0.393   1.337       ATOM   11   C9   UDP   9   −1.250   −13.095   −4.060   −0.71   −0.02   −0.023   1.337       ATOM   12   O18   UDP   9   −1.257   −14.217   −3.550   −0.20   −0.02   −0.026   1.337       ATOM   13   C7   UDP   9   −1.230   −11.838   −3.381   −0.49   +0.00   +0.000   1.337       ATOM   14   C5   UDP   9   −1.219   −10.701   −4.094   −0.26   −0.03   −0.050   1.337       ATOM   15   O21   UDP   9   −3.376   −8.444   −6.193   −0.24   −0.61   −0.537   1.337       ATOM   16   H21   UDP   9   −4.076   −8.215   −5.473   +0.07   +0.61   +0.424   1.337       ATOM   17   O23   UDP   9   −1.861   −6.872   −7.540   −0.10   −0.10   −0.537   1.337       ATOM   18   H23   UDP   9   −1.969   −5.868   −7.735   −0.16   −0.25   +0.424   1.337       ATOM   19   C25   UDP   9   0.883   −6.730   −5.102   −0.35   +0.04   +0.113   1.337       ATOM   20   O28   UDP   9   0.880   −5.339   −5.364   +0.08   −0.11   −0.368   1.337       ATOM   21   P39   UDP   9   2.010   −4.237   −5.388   −0.34   +0.88   +1.210   1.337       ATOM   22   O30   UDP   9   1.400   −2.953   −4.938   −0.27   −1.16   −0.850   1.337       ATOM   23   O31   UDP   9   3.198   −4.756   −4.643   +0.06   −0.76   −0.850   1.337       ATOM   24   O32   UDP   9   2.181   −4.228   −6.973   +0.01   −0.33   −0.510   1.337       ATOM   25   P33   UDP   9   3.454   −4.336   −7.935   −0.65   +1.31   +1.210   1.337       ATOM   26   O36   UDP   9   4.342   −3.301   −7.344   −0.27   −1.68   −0.850   1.337       ATOM   27   O35   UDP   9   3.133   −4.308   −9.385   −0.19   −0.21   −0.255   1.337       ATOM   28   O34   UDP   9   4.032   −5.824   −7.689   −0.09   −0.92   −0.850   1.337       TER                 ENDMDL                             MODEL   18                     USER   Run = 18       USER   Cluster Rank = 9       USER   Number of conformations in this cluster = 5       USER                         USER   RMSD from reference structure   = 1.488 A       USER       USER   Estimated Free Energy of Binding   = −7.78 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki   = +1.97e−06  [Temperature = 298.15 K.]       USER       USER   Final Docked Energy   = −10.89 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy   = −10.27 kcal/mol       USER   (2) Final Internal Energy of Ligand   = −0.62 kcal/mol       USER   (3) Torsional Free Energy   = +2.49 kcal/mol       USER       USER                     USER   DPF = ligand_3.dpf       USER   NEWDPF move ligand.pdbq       USER   NEWDPF about −1.222000 −8.102000 −5.172000       USER   NEWDPF tran0 −0.933032 −7.725676 −5.704241       USER   NEWDPF quat0 −0.183935 −0.981472 0.053677 21.916061       USER   NEWDPF ndihe 8       USER   NEWDPF dihe0 23.10 75.74 50.86 22.04 −13.62 180.00 −65.54 −176.89       USER                                                                     USER               Rank   x   y   z   vdW   Elec   q   RMS               ATOM   1   C19   UDP   9   −0.757   −9.151   −6.250   −0.50   +0.10   +0.174   1.488       ATOM   2   C1   UDP   9   −1.855   −8.088   −6.227   −0.44   +0.06   +0.113   1.488       ATOM   3   C3   UDP   9   −1.025   −6.819   −6.529   +0.03   +0.00   +0.113   1.488       ATOM   4   O16   UDP   9   0.303   −8.519   −5.540   +0.00   −0.11   −0.227   1.488       ATOM   5   C14   UDP   9   0.325   −7.105   −5.874   −0.39   +0.03   +0.113   1.488       ATOM   6   N10   UDP   9   −1.078   −10.376   −5.506   −0.32   +0.03   +0.039   1.488       ATOM   7   C11   UDP   9   −1.216   −11.553   −6.187   −0.68   −0.06   −0.073   1.488       ATOM   8   O17   UDP   9   −1.077   −11.617   −7.411   −0.25   −0.02   −0.026   1.488       ATOM   9   N12   UDP   9   −1.501   −12.665   −5.434   −0.44   −0.21   −0.292   1.488       ATOM   10   H12   UDP   9   −1.597   −13.610   −5.968   −0.25   +0.08   +0.393   1.488       ATOM   11   C9   UDP   9   −1.682   −12.699   −4.052   −0.60   −0.02   −0.023   1.488       ATOM   12   O18   UDP   9   −1.928   −13.785   −3.525   −0.09   −0.02   −0.026   1.488       ATOM   13   C7   UDP   9   −1.532   −11.436   −3.399   −0.44   +0.00   +0.000   1.488       ATOM   14   C5   UDP   9   −1.258   −10.343   −4.127   −0.26   −0.03   −0.050   1.488       ATOM   15   O21   UDP   9   −2.781   −8.311   −7.264   −0.23   −0.41   −0.537   1.488       ATOM   16   H21   UDP   9   −3.671   −8.644   −6.865   +0.07   +0.46   +0.424   1.488       ATOM   17   O23   UDP   9   −0.864   −6.751   −7.950   −0.04   −0.01   −0.537   1.488       ATOM   18   H23   UDP   9   −1.090   −5.802   −8.276   −0.27   −0.25   +0.424   1.488       ATOM   19   C25   UDP   9   0.548   −6.307   −4.588   −0.30   +0.04   +0.113   1.488       ATOM   20   O28   UDP   9   1.745   −5.566   −4.741   +0.10   −0.20   −0.368   1.488       ATOM   21   P39   UDP   9   2.089   −4.192   −5.438   −0.35   +0.90   +1.210   1.488       ATOM   22   O30   UDP   9   0.886   −3.318   −5.333   −0.27   −1.01   −0.850   1.488       ATOM   23   O31   UDP   9   3.382   −3.686   −4.881   +0.03   −0.88   −0.850   1.488       ATOM   24   O32   UDP   9   2.197   −4.790   −6.911   +0.03   −0.30   −0.510   1.488       ATOM   25   P33   UDP   9   3.424   −5.017   −7.910   −0.65   +1.17   +1.210   1.488       ATOM   26   O36   UDP   9   4.064   −3.676   −7.882   −0.33   −1.36   −0.850   1.488       ATOM   27   O35   UDP   9   3.054   −5.643   −9.206   −0.17   −0.22   −0.255   1.488       ATOM   28   O34   UDP   9   4.345   −6.130   −7.186   +0.01   −1.00   −0.850   1.488       TER                 ENDMDL                             MODEL   13                     USER   Run = 13       USER   Cluster Rank = 9       USER   Number of conformations in this cluster = 5       USER                         USER   RMSD from reference structure   = 1.129 A       USER       USER   Estimated Free Energy of Binding   = −8.12 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki   = +1.11e−06  [Temperature = 298.15 K]       USER       USER   Final Docked Energy   = −10.82 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy   = −10.61 kcal/mol       USER   (2) Final Internal Energy of Ligand   = −0.20 kcal/mol       USER   (3) Torsional Free Energy   = +2.49 kcal/mol       USER       USER                     USER   DPF = ligand_3.dpf       USER   NEWDPF move ligand.pdbq       USER   NEWDPF about −1.222000 −8.102000 −5.172000       USER   NEWDPF tran0 −1.302796 −7.926836 −5.187975       USER   NEWDPF quat0 0.777049 0.235348 0.583786 6.172968       USER   NEWDPF ndihe 8       USER   NEWDPF dihe0 34.05 44.04 −38.20 179.83 4.99 −20.08 −14.04 178.49       USER                                                                     USER               Rank   x   y   z   vdW   Elec   q   RMS               ATOM   1   C19   UDP   9   −1.319   −9.253   −5.963   −0.46   +0.10   +0.174   1.129       ATOM   2   C1   UDP   9   −2.347   −8.296   −5.360   −0.37   +0.07   +0.113   1.129       ATOM   3   C3   UDP   9   −1.737   −6.934   −5.769   −0.35   +0.03   +0.113   1.129       ATOM   4   O16   UDP   9   −0.082   −8.630   −5.635   +0.01   −0.11   −0.227   1.129       ATOM   5   C14   UDP   9   −0.231   −7.187   −5.738   −0.36   +0.03   +0.113   1.129       ATOM   6   N10   UDP   9   −1.287   −10.584   −5.344   −0.32   +0.03   +0.039   1.129       ATOM   7   C11   UDP   9   −1.270   −11.692   −6.144   −0.66   −0.06   −0.073   1.129       ATOM   8   O17   UDP   9   −1.280   −11.607   −7.374   −0.27   −0.02   −0.026   1.129       ATOM   9   N12   UDP   9   −1.226   −12.906   −5.505   −0.41   −0.21   −0.292   1.129       ATOM   10   H12   UDP   9   −1.196   −13.795   −6.136   −0.13   +0.11   +0.393   1.129       ATOM   11   C9   UDP   9   −1.217   −13.111   −4.126   −0.72   −0.02   −0.023   1.129       ATOM   12   O18   UDP   9   −1.169   −14.270   −3.711   −0.24   −0.02   −0.026   1.129       ATOM   13   C7   UDP   9   −1.242   −11.914   −3.344   −0.52   +0.00   +0.000   1.129       ATOM   14   C5   UDP   9   −1.290   −10.723   −3.959   −0.26   −0.03   −0.050   1.129       ATOM   15   O21   UDP   9   −3.601   −8.463   −5.978   −0.16   −0.66   −0.537   1.129       ATOM   16   H21   UDP   9   −4.297   −8.743   −5.273   +0.07   +0.51   +0.424   1.129       ATOM   17   O23   UDP   9   −2.153   −6.676   −7.114   −0.15   −0.13   −0.537   1.129       ATOM   18   H23   UDP   9   −2.943   −6.017   −7.109   −0.06   +0.19   +0.424   1.129       ATOM   19   C25   UDP   9   0.461   −6.541   −4.536   −0.30   +0.04   +0.113   1.129       ATOM   20   O28   UDP   9   0.483   −5.142   −4.751   +0.08   −0.13   −0.368   1.129       ATOM   21   P39   UDP   9   1.646   −4.088   −4.914   −0.31   +0.94   +1.210   1.129       ATOM   22   O30   UDP   9   1.032   −2.730   −4.896   −0.31   −1.66   −0.850   1.129       ATOM   23   O31   UDP   9   2.712   −4.396   −3.911   +0.09   −0.68   −0.850   1.129       ATOM   24   O32   UDP   9   2.014   −4.496   −6.410   +0.05   −0.30   −0.510   1.129       ATOM   25   P33   UDP   9   2.802   −3.749   −7.584   −0.58   +1.12   +1.210   1.129       ATOM   26   O36   UDP   9   2.110   −2.433   −7.595   −0.09   −0.88   −0.850   1.129       ATOM   27   O35   UDP   9   2.931   −4.537   −8.836   −0.14   −0.21   −0.255   1.129       ATOM   28   O34   UDP   9   4.319   −3.617   −7.044   −0.18   −1.60   −0.850   1.129       TER                 ENDMDL                             MODEL    3                     USER   Run = 3       USER   Cluster Rank = 10       USER   Number of conformations in this cluster = 1       USER                         USER   RMSD from reference structure   = 2.420 A       USER       USER   Estimated Free Energy of Binding   = −8.29 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki   = +8.34e−07  [Temperature = 298.15 K]       USER       USER   Final Docked Energy   = −11.12 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy   = −10.78 kcal/mol       USER   (2) Final Internal Energy of Ligand   = −0.34 kcal/mol       USER   (3) Torsional Free Energy   = +2.49 kcal/mol       USER       USER                     USER   DPF = ligand_3.dpf       USER   NEWDPF move ligand.pdbq       USER   NEWDPF about −1.222000 −8.102000 −5.172000       USER   NEWDPF tran0 −0.045885 −7.584484 −4.823250       USER   NEWDPF quat0 −0.810371 −0.575655 0.109182 −79.293267       USER   NEWDPF ndihe 8.       USER   NEWDPF dihe0 37.74 40.69 86.97 −109.13 −6.73 −57.52 −25.38 −167.24       USER                                                                     USER               Rank   x   y   z   vdW   Elec   q   RMS               ATOM   1   C19   UDP   10   −1.107   −7.675   −5.930   −0.40   +0.06   +0.174   2.420       ATOM   2   C1   UDP   10   −1.049   −7.874   −4.416   −0.30   +0.04   +0.113   2.420       ATOM   3   C3   UDP   10   −0.165   −6.672   −4.008   −0.27   +0.04   +0.113   2.420       ATOM   4   O16   UDP   10   0.237   −7.333   −6.252   +0.03   −0.07   −0.227   2.420       ATOM   5   C14   UDP   10   0.785   −6.502   −5.192   −0.34   +0.04   +0.113   2.420       ATOM   6   N10   UDP   10   −1.416   −8.891   −6.695   −0.28   +0.02   +0.039   2.420       ATOM   7   C11   UDP   10   −2.515   −8.907   −7.507   −0.59   −0.05   −0.073   2.420       ATOM   8   O17   UDP   10   −3.256   −7.927   −7.619   −0.29   −0.02   −0.026   2.420       ATOM   9   N12   UDP   10   −2.742   −10.067   −8.205   −0.41   −0.17   −0.292   2.420       ATOM   10   H12   UDP   10   −3.607   −10.082   −8.867   +0.02   +0.18   +0.393   2.420       ATOM   11   C9   UDP   10   −1.971   −11.228   −8.145   −0.85   −0.01   −0.023   2.420       ATOM   12   O18   UDP   10   −2.308   −12.185   −8.844   −0.40   −0.01   −0.026   2.420       ATOM   13   C7   UDP   10   −0.841   −11.150   −7.274   −0.71   +0.00   +0.000   2.420       ATOM   14   C5   UDP   10   −0.614   −10.022   −6.584   −0.64   −0.03   −0.050   2.420       ATOM   15   O21   UDP   10   −2.331   −7.739   −3.850   +0.12   −0.24   −0.537   2.420       ATOM   16   H21   UDP   10   −2.568   −8.593   −3.326   +0.11   +0.20   +0.424   2.420       ATOM   17   O23   UDP   10   −1.026   −5.532   −3.916   +0.09   −0.14   −0.537   2.420       ATOM   18   H23   UDP   10   −1.301   −5.387   −2.935   +0.11   +0.12   +0.424   2.420       ATOM   19   C25   UDP   10   2.208   −6.977   −4.891   −0.47   +0.06   +0.113   2.420       ATOM   20   O28   UDP   10   2.884   −5.923   −4.230   +0.04   −0.27   −0.368   2.420       ATOM   21   P39   UDP   10   4.407   −5.534   −4.086   −0.64   +1.45   +1.210   2.420       ATOM   22   O30   UDP   10   4.872   −6.011   −2.752   −0.45   −1.45   −0.850   2.420       ATOM   23   O31   UDP   10   5.137   −6.007   −5.301   −0.04   −1.25   −0.850   2.420       ATOM   24   O32   UDP   10   4.159   −3.960   −4.040   −0.04   −0.59   −0.510   2.420       ATOM   25   P33   UDP   10   3.771   −2.882   −5.156   −0.58   +1.45   +1.210   2.420       ATOM   26   O36   UDP   10   4.782   −3.185   −6.203   −0.03   −1.79   −0.850   2.420       ATOM   27   O35   UDP   10   3.615   −1.496   −4.644   −0.12   −0.27   −0.255   2.420       ATOM   28   O34   UDP   10   2.283   −3.296   −5.630   +0.03   −0.81   −0.850   2.420       TER                 ENDMDL                             MODEL    5                     USER   Run = 5       USER   Cluster Rank = 11       USER   Number of conformations in this cluster = 2       USER                         USER   RMSD from reference structure   = 2.081 A       USER       USER   Estimated Free Energy of Binding   = −8.44 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki   = +6.52e−07  [Temperature = 298.15 K]       USER       USER   Final Docked Energy   = −10.98 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy   = −10.93 kcal/mol       USER   (2) Final Internal Energy of Ligand   = −0.05 kcal/mol       USER   (3) Torsional Free Energy   = +2.49 kcal/mol       USER       USER                     USER   DPF = ligand_3.dpf       USER   NEWDPF move ligand.pdbq       USER   NEWDPF about −1.222000 −8.102000 −5.172000       USER   NEWDPF tran0 −1.012566 −8.074526 −5.325992       USER   NEWDPF quat0 0.706358 −0.697817 0.118782 0.464725       USER   NEWDPF ndihe 8       USER   NEWDPF dihe0 −5.40 87.91 3.44 172.65 5.48 −104.32 −116.53 −123.56       USER                                                                     USER               Rank   x   y   z   vdW   Elec   q   RMS               ATOM   1   C19   UDP   11   −1.090   −9.454   −5.997   −0.49   +0.10   +0.174   2.081       ATOM   2   C1   UDP   11   −2.072   −8.392   −5.504   −0.38   +0.07   +0.113   2.081       ATOM   3   C3   UDP   11   −1.367   −7.106   −5.995   −0.38   +0.03   +0.113   2.081       ATOM   4   O16   UDP   11   0.173   −8.883   −5.677   −0.01   −0.12   −0.227   2.081       ATOM   5   C14   UDP   11   0.119   −7.447   −5.895   −0.41   +0.04   +0.113   2.081       ATOM   6   N10   UDP   11   −1.160   −10.732   −5.277   −0.34   +0.03   +0.039   2.081       ATOM   7   C11   UDP   11   −1.181   −11.899   −5.989   −0.64   −0.06   −0.073   2.081       ATOM   8   O17   UDP   11   −1.141   −11.910   −7.221   −0.17   −0.02   −0.026   2.081       ATOM   9   N12   UDP   11   −1.233   −13.059   −5.257   −0.49   −0.20   −0.292   2.081       ATOM   10   H12   UDP   11   −1.233   −13.995   −5.817   −0.19   +0.16   +0.393   2.081       ATOM   11   C9   UDP   11   −1.286   −13.155   −3.867   −0.69   −0.02   −0.023   2.081       ATOM   12   O18   UDP   11   −1.322   −14.278   −3.363   −0.16   −0.02   −0.026   2.081       ATOM   13   C7   UDP   11   −1.268   −11.901   −3.181   −0.51   +0.00   +0.000   2.081       ATOM   14   C5   UDP   11   −1.222   −10.761   −3.887   −0.20   −0.03   −0.050   2.081       ATOM   15   O21   UDP   11   −3.317   −8.530   −6.149   −0.25   −0.57   −0.537   2.081       ATOM   16   H21   UDP   11   −3.855   −9.284   −5.699   +0.08   +0.42   +0.424   2.081       ATOM   17   O23   UDP   11   −1.727   −6.930   −7.370   −0.07   −0.09   −0.537   2.081       ATOM   18   H23   UDP   11   −1.827   −5.926   −7.572   −0.21   −0.29   +0.424   2.081       ATOM   19   C25   UDP   11   0.816   −6.752   −4.724   −0.34   +0.04   +0.113   2.081       ATOM   20   O28   UDP   11   2.199   −7.040   −4.812   −0.01   −0.20   −0.368   2.081       ATOM   21   P39   UDP   11   3.492   −6.332   −4.248   −0.56   +1.02   +1.210   2.081       ATOM   22   O30   UDP   11   4.675   −7.104   −4.725   −0.23   −0.94   −0.850   2.081       ATOM   23   O31   UDP   11   3.419   −4.875   −4.577   +0.04   −0.80   −0.850   2.081       ATOM   24   O32   UDP   11   3.202   −6.676   −2.720   −0.02   −0.36   −0.510   2.081       ATOM   25   P33   UDP   11   3.687   −6.025   −1.342   −0.61   +1.07   +1.210   2.081       ATOM   26   O36   UDP   11   5.157   −5.971   −1.558   −0.40   −1.81   −0.850   2.081       ATOM   27   O35   UDP   11   3.132   −6.674   −0.126   −0.09   −0.14   −0.255   2.081       ATON   28   O34   UDP   11   3.035   −4.547   −1.332   +0.06   −0.57   −0.850   2.081       TER                 ENDMDL                             MODEL   28                     USER   Run = 28       USER   Cluster Rank = 11       USER   Number of conformations in this cluster = 2       USER                         USER   RMSD from reference structure   = 2.009 A       USER       USER   Estimated Free Energy of Binding   = −8.27 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki   = +8.63e−07  [Temperature = 298.15 K]       USER       USER   Final Docked Energy   = −10.64 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy   = −10.76 kcal/mol       USER   (2) Final Internal Energy of Ligand   = +0.13 kcal/mol       USER   (3) Torsional Free Energy   = +2.49 kcal/mol       USER       USER                     USER   DPF = ligand_3.dpf       USER   NEWDPF move ligand.pdbq       USER   NEWDPF about −1.222000 −8.102000 −5.172000       USER   NEWDPF tran0 −1.048830 −8.018897 −5.305900       USER   NEWDPF quat0 0.073887 −0.957739 −0.277987 −0.254508       USER   NEWDPF ndihe 8       USER   NEWDPF dihe0 30.49 117.86 −5.93 105.75 4.25 −52.96 −74.13 −107.76       USER                                                                     USER               Rank   x   y   z   vdW   Elec   q   RMS               ATOM   1   C19   UDP   11   −1.133   −9.402   −5.968   −0.48   +0.10   +0.174   2.009       ATOM   2   C1   UDP   11   −2.110   −8.337   −5.471   −0.37   +0.07   +0.113   2.009       ATOM   3   C3   UDP   11   −1.410   −7.055   −5.978   −0.38   +0.03   +0.113   2.009       ATOM   4   O16   UDP   11   0.134   −8.830   −5.664   −0.01   −0.12   −0.227   2.009       ATOM   5   C14   UDP   11   0.077   −7.395   −5.890   −0.40   +0.03   +0.113   2.009       ATOM   6   N10   UDP   11   −1.195   −10.676   −5.239   −0.33   +0.03   +0.039   2.009       ATOM   7   C11   UDP   11   −1.249   −11.846   −5.944   −0.67   −0.06   −0.073   2.009       ATOM   8   O17   UDP   11   −1.244   −11.864   −7.177   −0.23   −0.02   −0.026   2.009       ATOM   9   N12   UDP   11   −1.291   −13.002   −5.205   −0.48   −0.21   −0.292   2.009       ATOM   10   H12   UDP   11   −1.317   −13.941   −5.760   −0.19   +0.15   +0.393   2.009       ATOM   11   C9   UDP   11   −1.305   −13.090   −3.814   −0.68   −0.02   −0.023   2.009       ATOM   12   O18   UDP   11   −1.338   −14.211   −3.303   −0.14   −0.02   −0.026   2.009       ATOM   13   C7   UDP   11   −1.255   −11.833   −3.135   −0.49   +0.00   +0.000   2.009       ATOM   14   C5   UDP   11   −1.218   −10.697   −3.848   −0.18   −0.03   −0.050   2.009       ATOM   15   O21   UDP   11   −3.361   −8.480   −6.103   −0.24   −0.59   −0.537   2.009       ATOM   16   H21   UDP   11   −4.076   −8.716   −5.400   +0.07   +0.49   +0.424   2.009       ATOM   17   O23   UDP   11   −1.784   −6.886   −7.349   −0.07   −0.09   −0.537   2.009       ATOM   18   H23   UDP   11   −1.417   −5.991   −7.698   −0.24   −0.31   +0.424   2.009       ATOM   19   C25   UDP   11   0.785   −6.692   −4.730   −0.33   +0.04   +0.113   2.009       ATOM   20   O28   UDP   11   1.975   −6.116   −5.236   +0.07   −0.19   −0.368   2.009       ATOM   21   P39   UDP   11   3.381   −5.792   −4.596   −0.50   +1.03   +1.210   2.009       ATOM   22   O30   UDP   11   4.395   −6.648   −5.275   −0.14   −0.89   −0.850   2.009       ATOM   23   O31   UDP   11   3.582   −4.311   −4.610   +0.02   −0.87   −0.850   2.009       ATOM   24   O32   UDP   11   3.038   −6.395   −3.161   −0.03   −0.36   −0.510   2.009       ATOM   25   P33   UDP   11   3.758   −6.301   −1.736   −0.55   +1.13   +1.210   2.009       ATOM   26   O36   UDP   11   5.151   −6.671   −2.099   −0.54   −1.69   −0.850   2.009       ATOM   27   O35   UDP   11   3.053   −7.018   −0.642   −0.06   −0.13   −0.255   2.009       ATOM   28   O34   UDP   11   3.647   −4.744   −1.320   +0.04   −0.75   −0.850   2.009       TER                 ENDMDL                             MODEL   41                     USER   Run = 41       USER   Cluster Rank = 12       USER   Number of conformations in this cluster = 1       USER                         USER   RMSD from reference structure   = 2.122 A       USER       USER   Estimated Free Energy of Binding   = −8.78 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki   = +3.64e−07  [Temperature = 298.15 K]       USER       USER   Final Docked Energy   = −10.75 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy   = −11.27 kcal/mol       USER   (2) Final Internal Energy of Ligand   = +0.52 kcal/mol       USER   (3) Torsional Free Energy   = +2.49 kcal/mol       USER       USER                     USER   DPF = ligand_3.dpf       USER   NEWDPF move ligand.pdbq       USER   NEWDPF about −1.222000 −8.102000 −5.172000       USER   NEWDPF tran0 0.614825 −7.020692 −6.505622       USER   NEWDPF quat0 0.444788 0.808872 0.384564 −35.773088       USER   NEWDPF ndihe 8       USER   NEWDPF dihe0 45.04 77.48 87.45 −0.60 176.90 −18.84 −2.33 50.25       USER                                                                     USER               Rank   x   y   z   vdW   Elec   q   RMS               ATOM   1   C19   UDP   12   0.432   −8.512   −6.826   −0.60   +0.09   +0.174   2.122       ATOM   2   C1   UDP   12   −0.303   −7.205   −7.120   −0.47   +0.02   +0.113   2.122       ATOM   3   C3   UDP   12   −0.891   −6.277   −7.445   −0.46   +0.02   +0.113   2.122       ATOM   4   O16   UDP   12   −1.537   −8.078   −6.041   −0.08   −0.11   −0.227   2.122       ATOM   5   C14   UDP   12   −2.010   −6.800   −6.547   −0.49   +0.06   +0.113   2.122       ATOM   6   N10   UDP   12   −0.319   −9.460   −5.992   −0.33   +0.02   +0.039   2.122       ATOM   7   C11   UDP   12   −0.796   −9.050   −4.779   −0.28   −0.04   −0.073   2.122       ATOM   8   O17   UDP   12   −0.617   −7.903   −4.363   +0.08   −0.01   −0.026   2.122       ATOM   9   N12   UDP   12   −1.501   −9.978   −4.054   −0.22   −0.17   −0.292   2.122       ATOM   10   H12   UDP   12   −1.900   −9.654   −3.093   +0.10   +0.19   +0.393   2.122       ATOM   11   C9   UDP   12   −1.755   −11.297   −4.431   −0.48   −0.02   −0.023   2.122       ATOM   12   O18   UDP   12   −2.413   −12.003   −3.665   +0.00   −0.02   −0.026   2.122       ATOM   13   C7   UDP   12   −1.224   −11.666   −5.705   −0.66   +0.00   +0.000   2.122       ATOM   14   C5   UDP   12   −0.529   −10.768   −6.419   −0.68   −0.04   −0.050   2.122       ATOM   15   O21   UDP   12   −1.123   −7.344   −8.257   −0.01   −0.16   −0.537   2.122       ATOM   16   H21   UDP   12   −2.068   −6.993   −8.045   +0.01   +0.14   +0.424   2.122       ATOM   17   O23   UDP   12   1.233   −6.499   −8.817   −0.14   −0.26   −0.537   2.122       ATOM   18   H23   UDP   12   1.363   −5.594   −9.289   +0.05   +0.20   +0.424   2.122       ATOM   19   C25   UDP   12   2.301   −5.885   −5.356   −0.39   +0.07   +0.113   2.122       ATOM   20   O28   UDP   12   2.691   −4.623   −5.866   +0.07   −0.29   −0.368   2.122       ATOM   21   P39   UDP   12   4.025   −3.784   −5.780   −0.55   +1.66   +1.210   2.122       ATOM   22   O30   UDP   12   5.068   −4.653   −5.164   −0.09   −1.45   −0.850   2.122       ATOM   23   O31   UDP   12   4.302   −3.191   −7.125   −0.26   −1.63   −0.850   2.122       ATOM   24   O32   UDP   12   3.482   −2.743   −4.703   −0.01   −0.55   −0.510   2.122       ATOM   25   P33   UDP   12   2.458   −1.518   −4.786   −0.63   +1.47   +1.210   2.122       ATOM   26   O36   UDP   12   3.004   −0.772   −5.950   −0.08   −1.24   −0.850   2.122       ATOM   27   O35   UDP   12   2.224   −0.823   −3.494   −0.09   −0.20   −0.255   2.122       ATOM   28   O34   UDP   12   1.032   −2.195   −5.131   −0.40   −1.92   −0.850   2.122       TER                 ENDMDL                             MODEL   47                     USER   Run = 47       USER   Cluster Rank = 13       USER   Number of conformations in this cluster = 1       USER                         USER   RMSD from reference structure   = 8.313 A       USER       USER   Estimated Free Energy of Binding   = −8.36 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki   = +7.47e−07  [Temperature = 298.15 K]       USER       USER   Final Docked Energy   = −10.74 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy   = −10.85 kcal/mol       USER   (2) Final Internal Energy of Ligand   = +0.11 kcal/mol       USER   (3) Torsional Free Energy   = +2.49 kcal/mol       USER       USER                     USER   DPF = ligand_3.dpf       USER   NEWDPF move ligand.pdbq       USER   NEWDPF about −1.222000 −8.102000 −5.172000       USER   NEWDPF tran0 −1.521974 −0.726960 −0.369204       USER   NEWDPF quat0 0.912797 0.056531 −0.404483 −168.985079       USER   NEWDPF ndihe 8       USER   NEWDPF dihe0 10.54 21.96 −94.72 180.00 −12.32 168.27 −123.42 57.24       USER                                                                     USER               Rank   x   y   z   vdW   Elec   q   RMS               ATOM   1   C19   UDP   13   −1.120   0.521   0.430   −0.45   −0.08   +0.174   8.313       ATOM   2   C1   UDP   13   −2.114   −0.630   0.577   −0.51   −0.07   +0.113   8.313       ATOM   3   C3   UDP   13   −1.237   −1.819   0.119   −0.31   −0.03   +0.113   8.313       ATOM   4   O16   UDP   13   −0.488   0.232   −0.811   +0.05   +0.02   −0.227   8.313       ATOM   5   C14   UDP   13   −0.321   −1.207   −0.939   −0.31   +0.01   +0.113   8.313       ATOM   6   N10   UDP   13   −1.737   1.846   0.280   −0.39   −0.02   +0.039   8.313       ATOM   7   C11   UDP   13   −1.533   2.791   1.246   −0.59   +0.07   −0.073   8.313       ATOM   8   O17   UDP   13   −0.843   2.564   2.243   −0.02   +0.03   −0.026   8.313       ATOM   9   N12   UDP   13   −2.125   4.012   1.041   −0.50   +0.25   −0.292   8.313       ATOM   10   H12   UDP   13   −1.954   4.776   1.799   +0.06   −0.41   +0.393   8.313       ATOM   11   C9   UDP   13   −2.925   4.367   −0.045   −0.85   +0.01   −0.023   8.313       ATOM   12   O18   UDP   13   −3.377   5.512   −0.083   −0.30   +0.02   −0.026   8.313       ATOM   13   C7   UDP   13   −3.105   3.334   −1.017   −0.82   +0.00   +0.000   8.313       ATOM   14   C5   UDP   13   −2.535   2.136   −0.822   −0.67   +0.02   −0.050   8.313       ATOM   15   O21   UDP   13   −2.480   −0.799   1.926   −0.09   +0.59   −0.537   8.313       ATOM   16   H21   UDP   13   −3.365   −0.303   2.107   −0.25   −0.64   +0.424   8.313       ATOM   17   O23   UDP   13   −0.460   −2.227   1.249   +0.16   +0.10   −0.537   8.313       ATOM   18   H23   UDP   13   −1.044   −2.788   1.883   +0.11   −0.11   +0.424   8.313       ATOM   19   C25   UDP   13   −0.695   −1.614   −2.365   −0.35   +0.11   +0.113   8.313       ATOM   20   O28   UDP   13   0.199   −0.964   −3.249   −0.16   −0.66   −0.368   8.313       ATOM   21   P39   UDP   13   1.735   −1.142   −3.564   −0.50   +1.30   +1.210   8.313       ATOM   22   O30   UDP   13   2.155   −0.007   −4.433   −0.23   −0.94   −0.850   8.313       ATOM   23   O31   UDP   13   2.464   −1.354   −2.275   +0.05   −0.34   −0.850   8.313       ATOM   24   O32   UDP   13   1.559   −2.460   −4.443   −0.24   −0.78   −0.510   8.313       ATOM   25   P33   UDP   13   1.603   −2.737   −6.017   −0.50   +1.31   +1.210   8.313       ATOM   26   O36   UDP   13   0.667   −1.694   −6.513   −0.55   −1.23   −0.850   8.313       ATOM   27   O35   UDP   13   1.407   −4.160   −6.397   +0.03   −0.11   −0.255   8.313       ATOM   28   O34   UDP   13   3.127   −2.421   −6.450   −0.08   −1.04   −0.850   8.313       TER                 ENDMDL                             MODEL   11                     USER   Run = 11       USER   Cluster Rank = 14       USER   Number of conformations in this cluster = 1       USER                         USER   RMSD from reference structure   = 9.257 A       USER       USER   Estimated Free Energy of Binding   = −8.26 kcal/mol [=(1) + (3)]       USER   Estimated Inhibition Constant, Ki   = +8.86e−07  [Temperature = 298.15 K]       USER       USER   Final Docked Energy   = −10.21 kcal/mol [=(1) + (2)]       USER       USER   (1) Final Intermolecular Energy   = −10.75 kcal/mol       USER   (2) Final Internal Energy of Ligand   = +0.54 kcal/mol       USER   (3) Torsional Free Energy   = +2.49 kcal/mol       USER       USER                     USER   DPF = ligand_3.dpf       USER   NEWDPF move ligand.pdbq       USER   NEWDPF about −1.222000 −8.102000 −5.172000       USER   NEWDPF tran0 −1.074714 1.274345 0.654726       USER   NEWDPF quat0 −0.659616 0.137486 0.738921 −150.105716       USER   NEWDPF ndihe 8       USER   NEWDPF dihe0 50.00 55.60 −31.11 12.36 −178.25 180.00 −120.60 179.70       USER                                                                     USER               Rank   x   y   z   vdW   Elec   q   RMS               ATOM   1   C19   UDP   14   −0.697   2.561   −0.093   −0.54   −0.09   +0.174   9.257       ATOM   2   C1   UDP   14   −0.913   2.132   1.357   −0.47   −0.10   +0.113   9.257       ATOM   3   C3   UDP   14   −0.205   0.757   1.353   −0.31   −0.06   +0.113   9.257       ATOM   4   O16   UDP   14   −0.956   1.363   −0.815   −0.03   +0.05   −0.227   9.257       ATOM   5   C14   UDP   14   −0.446   0.230   −0.061   −0.35   −0.03   +0.113   9.257       ATOM   6   N10   UDP   14   −1.659   3.556   −0.587   −0.44   −0.02   +0.039   9.257       ATOM   7   C11   UDP   14   −2.996   3.335   −0.410   −0.79   +0.03   −0.073   9.257       ATOM   8   O17   UDP   14   −3.420   2.324   0.155   −0.13   +0.01   −0.026   9.257       ATOM   9   N12   UDP   14   −3.843   4.308   −0.880   −0.55   +0.13   −0.292   9.257       ATOM   10   H12   UDP   14   −4.910   4.148   −0.728   −0.14   −0.31   +0.393   9.257       ATOM   11   C9   UDP   14   −3.467   5.481   −1.534   −0.96   +0.01   −0.023   9.257       ATOM   12   O18   UDP   14   −4.354   6.258   −1.889   −0.21   +0.01   −0.026   9.257       ATOM   13   C7   UDP   14   −2.057   5.650   −1.694   −0.85   +0.00   +0.000   9.257       ATOM   14   C5   UDP   14   −1.221   4.702   −1.243   −0.55   +0.02   −0.050   9.257       ATOM   15   O21   UDP   14   −0.250   3.009   2.237   −0.02   +0.66   −0.537   9.257       ATOM   16   H21   UDP   14   −0.872   3.241   3.025   −0.01   −0.72   +0.424   9.257       ATOM   17   O23   UDP   14   1.193   1.006   1.541   +0.14   +0.20   −0.537   9.257       ATOM   18   H23   UDP   14   1.483   0.650   2.461   +0.11   −0.16   +0.424   9.257       ATOM   19   C25   UDP   14   −1.483   −0.893   −0.112   −0.42   −0.04   +0.113   9.257       ATOM   20   O28   UDP   14   −1.593   −1.318   −1.458   −0.01   +0.02   −0.368   9.257       ATOM   21   P39   UDP   14   −0.749   −2.303   −2.357   −0.24   +1.11   +1.210   9.257       ATOM   22   O30   UDP   14   0.000   −3.217   −1.448   +0.16   −0.32   −0.850   9.257       ATOM   23   O31   UDP   14   −1.655   −2.910   −3.380   −0.36   −1.03   −0.850   9.257       ATOM   24   O32   UDP   14   0.233   −1.186   −2.929   −0.28   −0.75   −0.510   9.257       ATOM   25   P33   UDP   14   1.607   −1.252   −3.744   −0.46   +1.54   +1.210   9.257       ATOM   26   O36   UDP   14   2.386   −2.200   −2.906   +0.06   −0.61   −0.850   9.257       ATOM   27   O35   UDP   14   2.175   0.074   −4.101   −0.18   −0.22   −0.255   9.257       ATOM   28   O34   UDP   14   1.211   −1.905   −5.168   −0.48   −1.77   −0.850   9.257       TER                 ENDMDL                             MODEL    7                     USER   Run = 7       USER   Cluster Rank = 15       USER   Number of conformations in this cluster = 1       USER                         USER   RMSD from reference structure   = 8.035 A       USER       USER   Estimated Free Energy of Binding   = −9.09 kcal/mol [=(1) + (3)]       USER   Estimated Inhibition Constant, Ki   = +2.18e−07  [Temperature = 298.15 K]       USER       USER   Final Docked Energy   = −10.07 kcal/mol [=(1) + (2)]       USER       USER   (1) Final Intermolecular Energy   = −11.58 kcal/mol       USER   (2) Final Internal Energy of Ligand   = +1.51 kcal/mol       USER   (3) Torsional Free Energy   = +2.49 kcal/mol       USER       USER                     USER   DPF = ligand_3.dpf       USER   NEWDPF move ligand.pdbq       USER   NEWDPF about −1.222000 −8.102000 −5.172000       USER   NEWDPF tran0 −0.323475 −0.046387 −1.524826       USER   NEWDPF quat0 0.962843 0.192599 −0.189314 −162.709260       USER   NEWDPF ndihe 8       USER   NEWDPF dihe0 40.34 30.33 −46.04 −179.95 62.45 −78.60 10.17 179.76       USER                                                                     USER               Rank   x   y   z   vdW   Elec   q   RMS               ATOM   1   C19   UDP   15   −0.544   −0.997   −0.419   −0.43   −0.04   +0.174   8.035       ATOM   2   C1   UDP   15   −1.260   −0.248   −0.944   −0.48   −0.01   +0.113   8.035       ATOM   3   C3   UDP   15   −0.056   −1.192   −1.168   −0.30   +0.02   +0.113   8.035       ATOM   4   O16   UDP   15   0.588   1.090   −1.276   +0.03   +0.00   −0.227   8.035       ATOM   5   C14   UDP   15   1.075   −0.248   −1.573   −0.36   +0.03   +0.113   8.035       ATOM   6   N10   UDP   15   −1.293   2.249   −0.588   −0.37   −0.01   +0.039   8.035       ATOM   7   C11   UDP   15   −0.662   3.440   −0.358   −0.56   +0.04   −0.073   8.035       ATOM   8   O17   UDP   15   0.521   3.494   −0.015   +0.02   +0.02   −0.026   8.035       ATOM   9   N12   UDP   15   −1.411   4.574   −0.547   −0.32   +0.20   −0.292   8.035       ATOM   10   H12   UDP   15   −0.911   5.528   −0.382   +0.03   −0.56   +0.393   8.035       ATOM   11   C9   UDP   15   −2.752   4.621   −0.928   −0.89   +0.01   −0.023   8.035       ATOM   12   O18   UDP   15   −3.280   5.727   −1.061   −0.29   +0.01   −0.026   8.035       ATOM   13   C7   UDP   15   −3.356   3.344   −1.146   −0.75   +0.00   +0.000   8.035       ATOM   14   C5   UDP   15   −2.634   2.230   −0.959   −0.63   +0.02   −0.050   8.035       ATOM   15   O21   UDP   15   −2.110   −0.783   0.043   −0.05   +0.28   −0.537   8.035       ATOM   16   H21   UDP   15   −3.062   −0.879   −0.338   −0.27   −0.37   +0.424   8.035       ATOM   17   O23   UDP   15   0.248   −1.790   0.097   +0.17   +0.00   −0.537   8.035       ATOM   18   H23   UDP   15   −0.328   −2.632   0.226   +0.11   −0.01   +0.424   8.035       ATOM   19   C25   UDP   15   1.412   −0.321   −3.063   −0.22   +0.08   +0.113   8.035       ATOM   20   O28   UDP   15   1.531   −1.688   −3.412   −0.16   −0.44   −0.368   8.035       ATOM   21   P39   UDP   15   1.925   −2.437   −4.744   −0.46   +1.56   +1.210   8.035       ATOM   22   O30   UDP   15   1.649   −3.889   −4.546   +0.05   −0.74   −0.850   8.035       ATOM   23   O31   UDP   15   1.267   −1.743   −5.894   −0.59   −1.45   −0.850   8.035       ATOM   24   O32   UDP   15   3.489   −2.161   −4.619   −0.05   −0.54   −0.510   8.035       ATOM   25   P33   UDP   15   4.782   −2.940   −5.147   −0.65   +1.95   +1.210   8.035       ATOM   26   O36   UDP   15   4.492   −4.320   −4.675   −0.10   −1.14   −0.850   8.035       ATOM   27   O35   UDP   15   6.074   −2.289   −4.808   −0.41   −0.55   −0.255   8.035       ATOM   28   O34   UDP   15   4.699   −2.834   −6.757   −0.13   −1.89   −0.850   8.035       TER                 ENDMDL                             MODEL   19                     USER   Run = 19       USER   Cluster Rank = 16       USER   Number of conformations in this cluster = 1       USER                         USER   RMSD from reference structure   = 4.207 A       USER       USER   Estimated Free Energy of Binding   = −7.01 kcal/mol [=(1) + (3)]       USER   Estimated Inhibition Constant, Ki   = +7.33e−06  [Temperature = 298.15 K]       USER       USER   Final Docked Energy   = −9.69 kcal/mol [=(1) + (2)]       USER       USER   (1) Final Intermolecular Energy   = −9.50 kcal/mol       USER   (2) Final Internal Energy of Ligand   = −0.20 kcal/mol       USER   (3) Torsional Free Energy   = +2.49 kcal/mol       USER       USER                     USER   DPF = ligand_3.dpf       USER   NEWDPF move ligand.pdbq       USER   NEWDPF about −1.222000 −8.102000 −5.172000       USER   NEWDPF tran0 −0.979803 −4.544452 −2.904171       USER   NEWDPF quat0 0.536869 0.454790 −0.710589 95.326407       USER   NEWDPF ndihe 8       USER   NEWDPF dihe0 −6.06 40.91 −28.38 30.29 6.49 −154.36 −81.51 22.93       USER                                                                     USER               Rank   x   y   z   vdW   Elec   q   RMS               ATOM   1   C19   UDP   16   −2.370   −4.104   −3.387   −0.42   +0.04   +0.174   4.207       ATOM   2   C1   UDP   16   −1.530   −3.968   −2.117   −0.27   +0.03   +0.113   4.207       ATOM   3   C3   UDP   16   −0.143   −3.661   −2.728   −0.23   +0.09   +0.113   4.207       ATOM   4   O16   UDP   16   −1.521   −4.861   −4.242   +0.02   −0.04   −0.227   4.207       ATOM   5   C14   UDP   16   −0.143   −4.445   −4.039   −0.26   +0.07   +0.113   4.207       ATOM   6   N10   UDP   16   −3.600   −4.890   −3.226   −0.30   +0.00   +0.039   4.207       ATOM   7   C11   UDP   16   −4.768   −4.419   −3.757   −0.56   +0.00   −0.073   4.207       ATOM   8   O17   UDP   16   −4.819   −3.351   −4.371   +0.25   +0.00   −0.026   4.207       ATOM   9   N12   UDP   16   −5.878   −5.206   −3.585   −0.43   +0.02   −0.292   4.207       ATOM   10   H12   UDP   16   −6.811   −4.846   −4.019   −0.26   −0.18   +0.393   4.207       ATOM   11   C9   UDP   16   −5.928   −6.423   −2.905   −0.54   −0.01   −0.023   4.207       ATOM   12   O18   UDP   16   −7.008   −7.012   −2.846   −0.17   −0.01   −0.026   4.207       ATOM   13   C7   UDP   16   −4.677   −6.858   −2.367   −0.30   +0.00   +0.000   4.207       ATOM   14   C5   UDP   16   −3.586   −6.093   −2.526   −0.27   −0.01   −0.050   4.207       ATOM   15   O21   UDP   16   −1.968   −2.872   −1.349   +0.12   +0.08   −0.537   4.207       ATOM   16   H21   UDP   16   −2.809   −3.137   −0.818   −0.16   −0.22   +0.424   4.207       ATOM   17   O23   UDP   16   −0.109   −2.258   −3.007   −0.28   −1.11   −0.537   4.207       ATOM   18   H23   UDP   16   0.363   −1.766   −2.237   +0.10   +0.36   +0.424   4.207       ATOM   19   C25   UDP   16   0.738   −5.694   −3.990   −0.26   +0.05   +0.113   4.207       ATOM   20   O28   UDP   16   1.420   −5.791   −5.227   +0.09   −0.16   −0.368   4.207       ATOM   21   P39   UDP   16   2.920   −5.563   −5.660   −0.43   +0.92   +1.210   4.207       ATOM   22   O30   UDP   16   3.791   −6.113   −4.583   −0.05   −0.80   −0.850   4.207       ATOM   23   O31   UDP   16   3.100   −6.084   −7.050   −0.02   −0.66   −0.850   4.207       ATOM   24   O32   UDP   16   2.870   −3.973   −5.556   +0.06   −0.47   −0.510   4.207       ATOM   25   P33   UDP   16   3.993   −2.838   −5.623   −0.62   +1.64   +1.210   4.207       ATOM   26   O36   UDP   16   4.978   −3.358   −4.639   −0.17   −1.33   −0.850   4.207       ATOM   27   O35   UDP   16   3.474   −1.451   −5.501   −0.16   −0.31   −0.255   4.207       ATOM   28   O34   UDP   16   4.566   −2.912   −7.132   −0.07   −1.90   −0.850   4.207       TER                 ENDMDL                             MODEL   45                     USER   Run = 45       USER   Cluster Rank = 17       USER   Number of conformations in this cluster = 1       USER                         USER   RMSD from reference structure   = 6.471 A       USER       USER   Estimated Free Energy of Binding   = −7.96 kcal/mol [=(1) + (3)]       USER   Estimated Inhibition Constant, Ki   = +1.47e−06  [Temperature = 298.15 K]       USER       USER   Final Docked Energy   = −9.26 kcal/mol [=(1) + (2)]       USER       USER   (1) Final Intermolecular Energy   = −10.45 kcal/mol       USER   (2) Final Internal Energy of Ligand   = +1.19 kcal/mol       USER   (3) Torsional Free Energy   = +2.49 kcal/mol       USER       USER                     USER   DPF = ligand_3.dpf       USER   NEWDPF move ligand.pdbq       USER   NEWDPF about −1.222000 −8.102000 −5.172000       USER   NEWDPF tran0 2.363581 −2.545108 −3.968424       USER   NEWDPF quat0 −0.722216 0.139035 −0.677549 146.873699       USER   NEWDPF ndihe 8       USER   NEWDPF dihe0 55.50 79.14 142.50 −48.91 −165.73 −80.26 −108.82 −24.10       USER                                                                     USER               Rank   x   y   z   vdW   Elec   q   RMS               ATOM   1   C19   UDP   17   1.450   −1.537   −3.256   −0.42   +0.20   +0.174   6.471       ATOM   2   C1   UDP   17   2.011   −1.740   −4.663   −0.56   +0.15   +0.113   6.471       ATOM   3   C3   UDP   17   1.843   −3.270   −4.814   −0.37   +0.12   +0.113   6.471       ATOM   4   O16   UDP   17   2.012   −2.628   −2.536   +0.09   −0.16   −0.227   6.471       ATOM   5   C14   UDP   17   2.051   −3.799   −3.396   −0.29   +0.09   +0.113   6.471       ATOM   6   N10   UDP   17   1.915   −0.317   −2.583   −0.32   +0.02   +0.039   6.471       ATOM   7   C11   UDP   17   3.207   0.092   −2.761   −0.54   −0.02   −0.073   6.471       ATOM   8   O17   UDP   17   3.996   −0.534   −3.473   −0.08   −0.01   −0.026   6.471       ATOM   9   N12   UDP   17   3.576   1.247   −2.117   −0.44   +0.02   −0.292   6.471       ATOM   10   H12   UDP   17   4.601   1.589   −2.267   −0.27   −0.10   +0.393   6.471       ATOM   11   C9   UDP   17   2.766   2.023   −1.289   −0.54   +0.00   −0.023   6.471       ATOM   12   O18   UDP   17   3.250   3.040   −0.790   −0.16   +0.00   −0.026   6.471       ATOM   13   C7   UDP   17   1.429   1.540   −1.138   −0.50   +0.00   +0.000   6.471       ATOM   14   C5   UDP   17   1.060   0.409   −1.759   −0.33   −0.01   −0.050   6.471       ATOM   15   O21   UDP   17   1.212   −1.076   −5.614   −0.74   −1.18   −0.537   6.471       ATOM   16   H21   UDP   17   1.815   −0.654   −6.335   +0.05   +1.00   +0.424   6.471       ATOM   17   O23   UDP   17   0.491   −3.506   −5.221   −0.21   −0.64   −0.537   6.471       ATOM   18   H23   UDP   17   0.478   −4.199   −5.981   −0.17   −0.02   +0.424   6.471       ATOM   19   C25   UDP   17   3.401   −4.494   −3.208   −0.32   +0.10   +0.113   6.471       ATOM   20   O28   UDP   17   3.356   −5.200   −1.981   −0.03   −0.31   −0.368   6.471       ATOM   21   P39   UDP   17   4.408   −6.074   −1.194   −0.59   +1.54   +1.210   6.471       ATOM   22   O30   UDP   17   5.157   −6.890   −2.192   −0.38   −1.72   −0.850   6.471       ATOM   23   O31   UDP   17   5.186   −5.179   −0.284   −0.35   −1.30   −0.850   6.471       ATOM   24   O32   UDP   17   3.328   −6.984   −0.454   −0.06   −0.29   −0.510   6.471       ATOM   25   P33   UDP   17   1.765   −6.809   −0.167   −0.37   +0.34   +1.210   6.471       ATOM   26   O36   UDP   17   1.737   −5.445   0.423   +0.14   −0.25   −0.850   6.471       ATOM   27   O35   UDP   17   1.141   −7.949   0.553   −0.01   −0.03   −0.255   6.471       ATOM   28   O34   UDP   17   1.071   −6.839   −1.626   +0.03   −0.26   −0.850   6.471       TER                 ENDMDL                             MODEL   37                     USER   Run = 37       USER   Cluster Rank = 18       USER   Number of conformations in this cluster = 1       USER                         USER   RMSD from reference structure   = 5.907 A       USER       USER   Estimated Free Energy of Binding   = −5.38 kcal/mol [=(1) + (3)]       USER   Estimated Inhibition Constant, Ki   = +1.13e−04  [Temperature = 298.15 K]       USER       USER   Final Docked Energy   = −7.90 kcal/mol [=(1) + (2)]       USER       USER   (1) Final Intermolecular Energy   = −7.87 kcal/mol       USER   (2) Final Internal Energy of Ligand   = −0.02 kcal/mol       USER   (3) Torsional Free Energy   = +2.49 kcal/mol       USER       USER                     USER   DPF = ligand_3.dpf       USER   NEWDPF move ligand.pdbq       USER   NEWDPF about −1.222000 −8.102000 −5.172000       USER   NEWDPF tran0 2.658573 −5.712394 −1.136308       USER   NEWDPF quat0 0.602972 0.510813 −0.612777 −175.487763       USER   NEWDPF ndihe 8       USER   NEWDPF dihe0 −8.75 31.27 −8.80 82.55 −9.84 28.21 −33.98 65.05       USER                                                                     USER               Rank   x   y   z   vdW   Elec   q   RMS               ATOM   1   C19   UDP   18   2.413   −4.726   0.015   −0.25   +0.07   +0.174   5.907       ATOM   2   C1   UDP   18   2.899   −6.167   −0.141   −0.46   +0.06   +0.113   5.907       ATOM   3   C3   UDP   18   3.826   −6.020   −1.370   −0.63   +0.11   +0.113   5.907       ATOM   4   O16   UDP   18   2.152   −4.337   −1.328   +0.12   −0.11   −0.227   5.907       ATOM   5   C14   UDP   18   3.156   −4.926   −2.200   −0.38   +0.09   +0.113   5.907       ATOM   6   N10   UDP   18   1.143   −4.585   0.739   −0.06   +0.01   +0.039   5.907       ATOM   7   C11   UDP   18   1.116   −3.879   1.910   −0.09   −0.01   −0.073   5.907       ATOM   8   O17   UDP   18   2.130   −3.355   2.376   +0.20   +0.00   −0.026   5.907       ATOM   9   N12   UDP   18   −0.104   −3.772   2.530   −0.04   +0.02   −0.292   5.907       ATOM   10   H12   UDP   18   −0.137   −3.197   3.455   +0.11   −0.06   +0.393   5.907       ATOM   11   C9   UDP   18   −1.304   −4.329   2.089   −0.12   +0.00   −0.023   5.907       ATOM   12   O18   UDP   18   −2.317   −4.133   2.762   +0.13   +0.01   −0.026   5.907       ATOM   13   C7   UDP   18   −1.209   −5.060   0.865   −0.09   +0.00   +0.000   5.907       ATOM   14   C5   UDP   18   −0.020   −5.175   0.253   −0.10   −0.01   −0.050   5.907       ATOM   15   O21   UDP   18   3.652   −6.560   0.982   −0.02   −0.32   −0.537   5.907       ATOM   16   H21   UDP   18   3.018   −6.768   1.766   +0.08   +0.16   +0.424   5.907       ATOM   17   O23   UDP   18   5.090   −5.551   −0.888   −0.39   −0.97   −0.537   5.907       ATOM   18   H23   UDP   18   5.674   −6.354   −0.621   +0.08   +0.80   +0.424   5.907       ATOM   19   C25   UDP   18   2.458   −5.464   −3.450   −0.35   +0.07   +0.113   5.907       ATOM   20   O28   UDP   18   3.385   −5.413   −4.518   +0.03   −0.32   −0.368   5.907       ATOM   21   P39   UDP   18   4.037   −4.229   −5.334   −0.55   +1.52   +1.210   5.907       ATOM   22   O30   UDP   18   5.316   −3.865   −4.660   −0.22   −1.49   −0.850   5.907       ATOM   23   O31   UDP   18   4.082   −4.613   −6.778   −0.04   −1.20   −0.850   5.907       ATOM   24   O32   UDP   18   2.913   −3.158   −4.973   +0.05   −0.52   −0.510   5.907       ATOM   25   P33   UDP   18   2.593   −1.687   −5.512   −0.65   +1.54   +1.210   5.907       ATOM   26   O36   UDP   18   3.929   −1.046   −5.394   −0.16   −1.05   −0.850   5.907       ATOM   27   O35   UDP   18   1.401   −1.051   −4.893   −0.76   −0.49   −0.255   5.907       ATOM   28   O34   UDP   18   2.168   −1.895   −7.057   −0.12   −1.09   0.850   5.907       TER                 ENDMDL                    
     [0595]                   TABLE 16                          USER   Run = 1       USER   Cluster Rank = 1       USER   Number of conformations in this cluster = 4       USER       USER   RMSD from reference structure = 1.369 A       USER       USER   Estimated Free Energy of Binding = −10.40 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +2.38e−08 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −13.24 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −12.58 kcal/mol       USER   (2) Final Internal Energy of Ligand = −0.66 kcal/mol       USER   (3) Torsional Free Energy = +2.18 kcal/mol       USER       USER       USER   DPF = test.dpf       USER   NEWDPF move m_udp.pdbq       USER   NEWDPF about −1.182000 20.257999 9.670000       USER   NEWDPF tranO −1.632364 19.512117 9.441649       USER   NEWDPF quatO −0.465894 0.713117 0.523838 −10.780137       USER   NEWDPF ndihe 7       USER   NEWDPF dihe0 179.95 136.12 179.58 35.98 90.64 41.18 9.31       USER                                                             USER               Rank   x   y   z   vdW   Elec   q   RMS       ATOM   1   N1   UD1   1   −1.824   19.845   7.132   −0.42   −0.29   −0.211   1.369       ATOM   2   C8   UD1   1   −2.934   20.410   6.502   −0.78   +0.43   +0.396   1.369       ATOM   3   N2   UD1   1   −2.631   21.275   5.477   −0.46   −0.28   −0.440   1.369       ATOM   4   H2   UD1   1   −3.431   21.710   4.995   −0.31   −0.09   −0.440   1.369       ATOM   5   C9   UD1   1   −1.361   21.630   5.017   −0.64   +0.33   +0.396   1.369       ATOM   6   C1O   UD1   1   −0.270   21.012   5.713   −0.60   +0.00   +0.000   1.369       ATOM   7   C11   UD1   1   −0.530   20.159   6.724   −0.61   +0.00   +0.000   1.369       ATOM   8   O6   UD1   1   −4.093   20.165   6.828   −0.32   −0.45   −0.396   1.369       ATOM   9   O7   UD1   1   −1.253   22.422   4.077   +0.00   −0.25   −0.396   1.369       ATOM   10   C12   UD1   1   −2.066   18.909   8.242   −0.75   +0.50   +0.324   1.369       ATOM   11   C13   UD1   1   −1.315   17.578   8.148   −0.81   +0.14   +0.113   1.369       ATOM   12   C14   UD1   1   −1.263   17.155   9.615   −0.83   +0.15   +0.113   1.369       ATOM   13   C15   UD1   1   −1.262   18.479   10.389   −0.69   +0.19   +0.113   1.369       ATOM   14   O9   UD1   1   −1.632   19.512   9.442   −0.17   −0.44   −0.227   1.369       ATOM   15   O8   UD1   1   −1.974   16.669   7.289   −0.21   −0.44   −0.537   1.369       ATOM   16   H8   UD1   1   −1.516   15.748   7.347   −0.27   +0.11   +0.424   1.369       ATOM   17   O10   UD1   1   −2.344   16.313   10.033   −0.15   −0.55   −0.537   1.369       ATOM   18   HO10   UD1   1   −2.424   15.513   9.389   −0.18   +0.11   +0.424   1.369       ATOM   19   C16   UD1   1   0.092   18.847   10.951   −0.61   +0.22   +0.113   1.369       ATOM   20   O11   UD1   1   0.209   18.367   12.296   −0.28   −0.97   −0.368   1.369       ATOM   21   PA   UD1   1   −0.060   19.320   13.554   −0.50   +2.45   +1.019   1.369       ATOM   22   O1A   UD1   1   −0.058   18.406   14.718   −0.41   −0.71   −0.255   1.369       ATOM   23   02A   UD1   1   −1.384   19.973   13.396   −0.09   −0.46   −0.255   1.369       ATOM   24   03A   UD1   1   1.061   20.319   13.595   −0.09   −1.14   −0.510   1.369       ATOM   25   PB   UD1   1   2.633   20.205   13.643   −0.59   +2.49   +1.019   1.369       ATOM   26   O1B   UD1   1   3.087   19.447   14.832   −0.17   −0.66   −0.255   1.369       ATOM   27   O2B   UD1   1   3.280   21.537   13.510   −0.17   −0.47   −0.255   1.369       ATOM   28   O   UD1   1   3.064   19.465   12.291   −0.59   −0.81   −0.255   1.369       TER       ENDMDL                     MODEL   4       USER   Run = 4       USER   Cluster Rank = 1       USER   Number of conformations in this cluster = 4       USER       USER   RMSD from reference structure = 1.337 A       USER       USER   Estimated Free Energy of Binding = −10.09 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +4.03e−08 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −13.00 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −12.27 kcal/mol       USER   (2) Final Internal Energy of Ligand = −0.74 kcal/mol       USER   (3) Torsional Free Energy = +2.18 kcal/mol       USER       USER       USER   DPF = test.dpf       USER   NEWDPF move m_udp.pdbq       USER   NEWDPF about −1.182000 20.257999 9.670000       USER   NEWDPF tran0 −1.265923 19.405158 9.226950       USER   NEWDPF quat0 −0.608979 0.494057 0.620526 −12.489947       USER   NEWDPF ndihe 7       USER   NEWDPF dihe0 −105.04 135.16 −48.92 33.68 −14.24 −0.03 −21.94       USER                                                             USER               Rank   x   y   z   vdW   Elec   q   RMS       ATOM   1   N1   UD1   1   −1.504   19.857   6.942   −0.39   −0.28   −0.211   1.337       ATOM   2   C8   UD1   1   −2.609   20.487   6.369   −0.73   +0.43   +0.396   1.337       ATOM   3   N2   UD1   1   −2.304   21.391   5.380   −0.45   −0.30   −0.440   1.337       ATOM   4   H2   UD1   1   −3.101   21.874   4.940   −0.29   −0.03   +0.440   1.337       ATOM   5   C9   UD1   1   −1.034   21.728   4.904   −0.62   +0.36   +0.396   1.337       ATOM   6   C10   UD1   1   0.053   21.042   5.541   −0.59   +0.00   +0.000   1.337       ATOM   7   C11   UD1   1   −0.211   20.149   6.515   −0.61   +0.00   +0.000   1.337       ATOM   8   O6   UD1   1   −3.768   20.264   6.714   −0.31   −0.44   −0.396   1.337       ATOM   9   O7   UD1   1   −0.924   22.561   4.000   −0.01   −0.29   −0.396   1.337       ATOM   10   C12   UD1   1   −1.749   18.876   8.011   −0.74   +0.47   +0.324   1.337       ATOM   11   C13   UD1   1   −1.044   17.528   7.834   −0.68   +0.14   +0.113   1.337       ATOM   12   C14   UD1   1   −0.971   17.032   9.277   −0.84   +0.15   +0.113   1.337       ATOM   13   C15   UD1   1   −0.906   18.316   10.113   −0.67   +0.19   +0.113   1.337       ATOM   14   O9   UD1   1   −1.266   19.405   9.227   −0.09   −0.40   −0.227   1.337       ATOM   15   O8   UD1   1   −1.754   16.683   6.950   −0.06   −0.49   −0.537   1.337       ATOM   16   H8   UD1   1   −2.338   16.030   7.492   −0.15   +0.19   +0.424   1.337       ATOM   17   O10   UD1   1   −2.068   16.205   9.681   −0.20   −0.49   −0.537   1.337       ATOM   18   HO10   UD1   1   −2.201   15.450   8.994   −0.30   +0.03   +0.424   1.337       ATOM   19   C16   UD1   1   0.472   18.612   10.656   −0.64   +0.23   +0.113   1.337       ATOM   20   O11   UD1   1   0.415   18.755   12.082   −0.37   −0.93   −0.368   1.337       ATOM   21   PA   UD1   1   1.243   19.893   12.845   −0.41   +2.62   +1.019   1.337       ATOM   22   O1A   UD1   1   0.633   21.162   12.390   −0.03   −0.45   −0.255   1.337       ATOM   23   O2A   UD1   1   2.668   19.815   12.436   −0.53   −0.73   −0.255   1.337       ATOM   24   O3A   UD1   1   1.064   19.654   14.317   −0.28   −1.36   −0.510   1.337       ATOM   25   PB   UD1   1   −0.188   19.563   15.270   −0.57   +2.24   +1.019   1.337       ATOM   26   O1B   UD1   1   −0.942   18.305   15.061   −0.40   −0.67   −0.255   1.337       ATOM   27   O2B   UD1   1   −1.036   20.782   15.174   −0.05   −0.46   −0.255   1.337       ATOM   28   O   UD1   1   0.385   19.648   16.762   −0.30   −0.67   −0.255   1.337       TER       ENDMDL                     MODEL   6       USER   Run = 6       USER   Cluster Rank = 1       USER   Number of conformations in this cluster = 4       USER       USER   RMSD from reference structure = 1.224 A       USER       USER   Estimated Free Energy of Binding = −9.83 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +6.19e−08 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −12.51 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −12.01 kcal/mol       USER   (2) Final Internal Energy of Ligand = −0.50 kcal/mol       USER   (3) Torsional Free Energy = +2.18 kcal/mol       USER       USER       USER   DPF = test.dpf       USER   NEWDPF move m_udp.pdbq       USER   NEWDPF about −1.182000 20.257999 9.670000       USER   NEWDPF tran0 −1.501670 19.962002 9.532995       USER   NEWDPF quat0 0.323925 0.675547 0.662351 −9.134749       USER   NEWDPF ndihe 7       USER   NEWDPF dihe0 −176.62 96.89 −48.25 81.53 −50.86 −6.24 7.25       USER                                                             USER               Rank   x   y   z   vdW   Elec   q   RMS       ATOM   1   N1   UD1   1   −1.769   19.981   7.207   −0.41   −0.29   −0.211   1.224       ATOM   2   C8   UD1   1   −2.892   20.474   6.542   −0.80   +0.44   +0.396   1.224       ATOM   3   N2   UD1   1   −2.614   21.185   5.399   −0.43   −0.28   −0.440   1.224       ATOM   4   H2   UD1   1   −3.425   21.564   4.888   −0.33   −0.11   +0.440   1.224       ATOM   5   C9   UD1   1   −1.356   21.452   4.854   −0.55   +0.34   +0.396   1.224       ATOM   6   C10   UD1   1   −0.249   20.916   5.592   −0.60   +0.00   +0.000   1.224       ATOM   7   C11   UD1   1   −0.486   20.213   6.718   −0.61   +0.00   +0.000   1.224       ATOM   8   O6   UD1   1   −4.043   20.296   6.936   −0.24   −0.47   −0.396   1.224       ATOM   9   O7   UD1   1   −1.271   22.107   3.811   −0.09   −0.24   −0.396   1.224       ATOM   10   C12   UD1   1   −1.984   19.209   8.442   −0.71   +0.53   +0.324   1.224       ATOM   11   C13   UD1   1   −1.254   17.865   8.506   −0.77   +0.15   +0.113   1.224       ATOM   12   C14   UD1   1   −1.157   17.645   10.015   −0.75   +0.17   +0.113   1.224       ATOM   13   C15   UD1   1   −1.112   19.062   10.600   −0.64   +0.20   +0.113   1.224       ATOM   14   O9   UD1   1   −1.502   19.962   9.533   −0.25   −0.45   −0.227   1.224       ATOM   15   O8   UD1   1   −1.953   16.858   7.802   −0.33   −0.49   −0.537   1.224       ATOM   16   H8   UD1   1   −1.541   15.939   8.016   −0.18   +0.19   +0.424   1.224       ATOM   17   O10   UD1   1   −2.233   16.886   10.579   −0.25   −0.70   −0.537   1.224       ATOM   18   HO10   UD1   1   −2.773   16.442   9.823   +0.00   +0.42   +0.424   1.224       ATOM   19   C16   UD1   1   0.265   19.479   11.062   −0.59   +0.22   +0.113   1.224       ATOM   20   O11   UD1   1   0.405   19.229   12.467   −0.33   −0.92   −0.368   1.224       ATOM   21   PA   UD1   1   1.265   20.197   13.410   −0.48   +2.41   +1.019   1.224       ATOM   22   O1A   UD1   1   1.157   21.527   12.770   −0.04   −0.45   −0.255   1.224       ATOM   23   O2A   UD1   1   2.674   19.732   13.429   −0.44   −0.74   −0.255   1.224       ATOM   24   O3A   UD1   1   0.636   20.151   14.773   +0.01   −1.10   −0.510   1.224       ATOM   25   PB   UD1   1   −0.705   19.552   15.345   −0.63   +2.15   +1.019   1.224       ATOM   26   O1B   UD1   1   −0.649   18.074   15.428   −0.46   −0.68   −0.255   1.224       ATOM   27   O2B   UD1   1   −1.889   20.056   14.599   −0.09   −0.44   −0.255   1.224       ATOM   28   O   UD1   1   −0.898   20.203   16.794   −0.25   −0.64   −0.255   1.224       TER       ENDMDL                     MODEL   9       USER   Run = 9       USER   Cluster Rank = 1       USER   Number of conformations in this cluster = 4       USER       USER   RMSD from reference structure = 1.336 A       USER       USER   Estimated Free Energy of Binding = −9.64 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +8.57e−08 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −12.51 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −11.82 kcal/mol       USER   (2) Final Internal Energy of Ligand = −0.69 kcal/mol       USER   (3) Torsional Free Energy = +2.18 kcal/mol       USER       USER       USER   DPF = test.dpf       USER   NEWDPF move m_udp.pdbq       USER   NEWDPF about −1.182000 20.257999 9.670000       USER   NEWDPF tran0 −1.801914 19.676305 9.934226       USER   NEWDPF quat0 0.278019 0.743884 0.607736 −15.232066       USER   NEWDPF ndihe 7       USER   NEWDPF dihe0 −174.00 109.35 87.54 151.81 −135.47 −94.79 −43.87       USER                                                             USER               Rank   x   y   z   vdW   Elec   q   RMS       ATOM   1   N1   UD1   1   −1.859   19.648   7.594   −0.43   −0.31   −0.211   1.336       ATOM   2   C8   UD1   1   −2.889   20.183   6.819   −0.84   +0.48   +0.396   1.336       ATOM   3   N2   UD1   1   −2.471   20.848   5.691   −0.36   −0.38   −0.440   1.336       ATOM   4   H2   UD1   1   −3.210   21.256   5.101   −0.20   +0.09   +0.440   1.336       ATOM   5   C9   UD1   1   −1.155   21.032   5.257   −0.54   +0.42   +0.396   1.336       ATOM   6   C10   UD1   1   −0.151   20.457   6.104   −0.61   +0.00   +0.000   1.336       ATOM   7   C11   UD1   1   −0.526   19.798   7.218   −0.61   +0.00   +0.000   1.336       ATOM   8   O6   UD1   1   −4.078   20.077   7.111   −0.20   −0.51   −0.396   1.336       ATOM   9   O7   UD1   1   −0.941   21.654   4.212   −0.10   −0.34   −0.396   1.336       ATOM   10   C12   UD1   1   −2.226   18.922   8.820   −0.62   +0.56   +0.324   1.336       ATOM   11   C13   UD1   1   −1.581   17.542   8.980   −0.83   +0.15   +0.113   1.336       ATOM   12   C14   UD1   1   −1.632   17.358   10.495   −0.78   +0.16   +0.113   1.336       ATOM   13   C15   UD1   1   −1.560   18.785   11.051   −0.71   +0.20   +0.113   1.336       ATOM   14   O9   UD1   1   −1.802   19.676   9.934   −0.24   −0.49   −0.227   1.336       ATOM   15   O8   UD1   1   −2.270   16.556   8.236   −0.29   −0.40   −0.537   1.336       ATOM   16   H8   UD1   1   −1.962   15.621   8.538   −0.34   +0.05   +0.424   1.336       ATOM   17   O10   UD1   1   −2.795   16.672   10.975   −0.17   −0.70   −0.537   1.336       ATOM   18   HO10   UD1   1   −3.171   16.070   10.230   −0.06   +0.40   +0.424   1.336       ATOM   19   C16   UD1   1   −0.209   19.140   11.627   −0.59   +0.23   +0.113   1.336       ATOM   20   O11   UD1   1   −0.371   20.030   12.739   −0.05   −0.72   −0.368   1.336       ATOM   21   PA   UD1   1   0.271   19.709   14.171   −0.48   +2.37   +1.019   1.336       ATOM   22   O1A   UD1   1   −0.252   18.370   14.519   −0.34   −0.73   −0.255   1.336       ATOM   23   O2A   UD1   1   −0.188   20.727   15.149   +0.02   −0.49   −0.255   1.336       ATOM   24   O3A   UD1   1   1.763   19.726   13.996   −0.33   −1.48   −0.510   1.336       ATOM   25   PB   UD1   1   2.803   20.819   13.536   −0.64   +2.16   +1.019   1.336       ATOM   26   O1B   UD1   1   3.984   20.205   12.886   −0.55   −0.71   −0.255   1.336       ATOM   27   O2B   UD1   1   3.154   21.740   14.650   −0.02   −0.44   −0.255   1.336       ATOM   28   O   UD1   1   2.018   21.775   12.520   −0.07   −0.45   −0.255   1.336       TER       ENDMDL                     MODEL   3       USER   Run = 3       USER   Cluster Rank = 2       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 1.112 A       USER       USER   Estimated Free Energy of Binding = −9.92 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +5.31e−08 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −12.49 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −12.10 kcal/mol       USER   (2) Final Internal Energy of Ligand −0.39 kcal/mol       USER   (3) Torsional Free Energy = +2.18 kcal/mol       USER       USER       USER   DPF = test.dpf       USER   NEWDFF move m_udp.pdbq       USER   NEWDPF about −1.182000 20.257999 9.670000       USER   NEWDPF tran0 −1.497053 19.925561 9.322984       USER   NEWDPF quat0 0.015430 0.595437 0.803254 −12.063578       USER   NEWDPF ndihe 7       USER   NEWDPF dihe0 −156.03 −180.00 −96.01 −166.78 37.73 −66.89 −57.92       USER                                                             USER               Rank   x   y   z   vdW   Elec   q   RMS       ATOM   1   N1   UD1   2   −1.708   20.076   6.996   −0.41   −0.28   −0.211   1.112       ATOM   2   C8   UD1   2   −2.784   20.669   6.335   −0.81   +0.40   +0.396   1.112       ATOM   3   N2   UD1   2   −2.438   21.419   5.236   −0.37   −0.25   −0.440   1.112       ATOM   4   H2   UD1   2   −3.212   21.871   4.728   −0.29   −0.18   +0.440   1.112       ATOM   5   C9   UD1   2   −1.153   21.636   4.730   −0.61   +0.34   +0.396   1.112       ATOM   6   C10   UD1   2   −0.098   20.997   5.463   −0.60   +0.00   +0.000   1.112       ATOM   7   C11   UD1   2   −0.402   20.255   6.546   −0.61   +0.00   +0.000   1.112       ATOM   8   O6   UD1   2   −3.952   20.542   6.695   −0.30   −0.43   −0.396   1.112       ATOM   9   O7   UD1   2   −1.005   22.335   3.724   −0.05   −0.27   −0.396   1.112       ATOM   10   C12   UD1   2   −1.998   19.259   8.185   −0.73   +0.51   +0.324   1.112       ATOM   11   C13   UD1   2   −1.351   17.871   8.196   −0.79   +0.15   +0.113   1.112       ATOM   12   C14   UD1   2   −1.303   17.571   9.692   −0.79   +0.16   +0.113   1.112       ATOM   13   C15   UD1   2   −1.187   18.951   10.350   −0.65   +0.20   +0.113   1.112       ATOM   14   O9   UD1   2   −1.497   19.926   9.323   −0.21   −0.43   −0.227   1.112       ATOM   15   O8   UD1   2   −2.092   16.945   7.426   −0.24   −0.49   −0.537   1.112       ATOM   16   H8   UD1   2   −1.998   16.004   7.835   −0.20   +0.17   +0.424   1.112       ATOM   17   O10   UD1   2   −2.435   16.851   10.195   −0.26   −0.67   −0.537   1.112       ATOM   18   HO10   UD1   2   −2.217   15.845   10.225   +0.01   +0.10   +0.424   1.112       ATOM   19   C16   UD1   2   0.201   19.260   10.861   −0.59   +0.22   +0.113   1.112       ATOM   20   O11   UD1   2   0.141   20.313   11.833   −0.03   −0.70   −0.368   1.112       ATOM   21   PA   UD1   2   1.255   20.467   12.973   −0.54   +2.22   +1.019   1.112       ATOM   22   O1A   UD1   2   1.870   21.787   12.712   −0.09   −0.44   −0.255   1.112       ATOM   23   O2A   UD1   2   2.254   19.379   12.828   −0.42   −0.88   −0.255   1.112       ATOM   24   O3A   UD1   2   0.541   20.405   14.293   +0.01   −1.05   −0.510   1.112       ATOM   25   PB   UD1   2   0.353   19.288   15.389   −0.55   +2.42   +1.019   1.112       ATOM   26   O1B   UD1   2   1.461   18.305   15.360   −0.36   −0.80   −0.255   1.112       ATOM   27   O2B   UD1   2   −0.994   18.662   15.304   −0.38   −0.60   −0.255   1.112       ATOM   28   O   UD1   2   0.299   20.051   16.795   −0.32   −0.67   −0.255   1.112       TER       ENDMDL                     MODEL   7       USER   Run = 7       USER   Cluster Rank = 3       USER   Number of conformations in this cluster = 2       USER       USER   RMSD from reference structure = 7.924 A       USER       USER   Estimated Free Energy of Binding = −8.22 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +9.39e−07 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −11.47 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −10.40 kcal/mol       USER   (2) Final Internal Energy of Ligand = −1.06 kcal/mol       USER   (3) Torsional Free Energy = +2.18 kcal/mol       USER       USER       USER   DPF = test.dpf       USER   NEWDPF move m_udp.pdbq       USER   NEWDPF about −1.182000 20.257999 9.670000       USER   NEWDPF tran0 4.351957 15.649956 19.507160       USER   NEWDPF quat0 −0.493337 −0.186735 −0.849558 −60.910644       USER   NEWDPF ndihe 7       USER   NEWDPF dihe0 133.56 70.58 13.73 −1.17 −119.13 17.14 −53.91       USER                                                             USER               Rank   x   y   z   vdW   Elec   q   RMS       ATOM   1   N1   UD1   3   3.103   16.083   17.575   −0.33   −0.37   −0.211   7.924       ATOM   2   C8   UD1   3   1.877   15.490   17.274   −0.83   +0.67   +0.396   7.924       ATOM   3   N2   UD1   3   0.950   16.340   16.720   −0.45   −0.83   −0.440   7.924       ATOM   4   H2   UD1   3   0.033   15.930   16.489   −0.03   +0.72   +0.440   7.924       ATOM   5   C9   UD1   3   1.112   17.699   16.435   −0.65   +0.95   +0.396   7.924       ATOM   6   C10   UD1   3   2.396   18.239   16.773   −0.43   +0.00   +0.000   7.924       ATOM   7   C11   UD1   3   3.329   17.434   17.318   −0.42   +0.00   +0.000   7.924       ATOM   8   O6   UD1   3   1.630   14.304   17.484   −0.21   −0.61   −0.396   7.924       ATOM   9   O7   UD1   3   0.179   18.330   15.929   −0.29   −0.98   −0.396   7.924       ATOM   10   C12   UD1   3   4.148   15.237   18.173   −0.57   +0.50   +0.324   7.924       ATOM   11   C13   UD1   3   5.519   15.319   17.497   −0.62   +0.16   +0.113   7.924       ATOM   12   C14   UD1   3   6.444   14.888   18.634   −0.65   +0.17   +0.113   7.924       ATOM   13   C15   UD1   3   5.708   15.328   19.905   −0.43   +0.17   +0.113   7.924       ATOM   14   O9   UD1   3   4.352   15.650   19.507   +0.02   −0.34   −0.227   7.924       ATOM   15   O8   UD1   3   5.578   14.506   16.341   −0.54   −0.81   −0.537   7.924       ATOM   16   H8   UD1   3   6.114   14.990   15.607   −0.55   +0.35   +0.424   7.924       ATOM   17   O10   UD1   3   6.740   13.486   18.665   −0.20   −0.89   −0.537   7.924       ATOM   18   HO10   UD1   3   6.092   12.984   18.043   +0.04   +0.76   +0.424   7.924       ATOM   19   C16   UD1   3   6.296   16.563   20.545   −0.46   +0.17   +0.113   7.924       ATOM   20   O11   UD1   3   5.958   16.601   21.937   −0.03   −0.54   −0.368   7.924       ATOM   21   PA   UD1   3   5.153   17.832   22.572   −0.55   +1.78   +1.019   7.924       ATOM   22   O1A   UD1   3   5.709   19.025   21.896   +0.03   −0.53   −0.255   7.924       ATOM   23   O2A   UD1   3   5.414   17.882   24.033   −0.14   −0.46   −0.255   7.924       ATOM   24   O3A   UD1   3   3.700   17.610   22.265   −0.13   −0.89   −0.510   7.924       ATOM   25   PB   UD1   3   2.741   18.065   21.099   −0.69   +2.19   +1.019   7.924       ATOM   26   O1B   UD1   3   1.894   16.947   20.624   −0.14   −0.55   −0.255   7.924       ATOM   27   O2B   UD1   3   3.494   18.740   20.008   +0.03   −0.53   −0.255   7.924       ATOM   28   O   UD1   3   1.848   19.250   21.698   −0.65   −0.80   −0.255   7.924       TER       ENDMDL                     MODEL   8       USER   Run = 8       USER   Cluster Rank = 3       USER   Number of conformations in this cluster = 2       USER       USER   RMSD from reference structure = 7.896 A       USER       USER   Estimated Free Energy of Binding = −8.11 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +1.13e−06 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −11.16 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −10.29 kcal/mol       USER   (2) Final Internal Energy of Ligand = −0.87 kcal/mol       USER   (3) Torsional Free Energy = +2.18 kcal/mol       USER       USER       USER   DPF = test.dpf       USER   NEWDPF move m_udp.pdbq       USER   NEWDPF about −1.182000 20.257999 9.670000       USER   NEWDPF tran0 4.600642 15.689170 19.538800       USER   NEWDPF quat0 0.567262 0.320468 0.758626 54.723788       USER   NEWDPF ndihe 7       USER   NEWDPF dihe0 123.18 37.99 −89.31 154.06 −99.82 15.33 −89.05       USER                                                             USER               Rank   x   y   z   vdW   Elec   q   RMS       ATOM   1   N1   UD1   3   3.165   16.207   17.764   −0.30   −0.37   −0.211   7.896       ATOM   2   C8   UD1   3   1.840   15.781   17.665   −0.79   +0.70   +0.396   7.896       ATOM   3   N2   UD1   3   0.968   16.729   17.184   −0.53   −0.91   −0.440   7.896       ATOM   4   H2   UD1   3   −0.018   16.443   17.103   +0.05   +0.93   +0.440   7.896       ATOM   5   C9   UD1   3   1.271   18.036   16.793   −0.62   +0.95   +0.396   7.896       ATOM   6   C10   UD1   3   2.651   18.403   16.923   −0.42   +0.00   +0.000   7.896       ATOM   7   C11   UD1   3   3.533   17.498   17.392   −0.40   +0.00   +0.000   7.896       ATOM   8   O6   UD1   3   1.467   14.654   17.982   −0.13   −0.65   −0.396   7.896       ATOM   9   O7   UD1   3   0.371   18.770   16.374   −0.18   −0.98   −0.396   7.896       ATOM   10   C12   UD1   3   4.159   15.249   18.273   −0.56   +0.50   +0.324   7.896       ATOM   11   C13   UD1   3   5.422   15.103   17.418   −0.66   +0.17   +0.113   7.896       ATOM   12   C14   UD1   3   6.429   14.597   18.449   −0.70   +0.17   +0.113   7.896       ATOM   13   C15   UD1   3   5.943   15.195   19.775   −0.48   +0.17   +0.113   7.896       ATOM   14   O9   UD1   3   4.601   15.689   19.539   +0.03   −0.34   −0.227   7.896       ATOM   15   O8   UD1   3   5.209   14.238   16.320   −0.49   −0.97   −0.537   7.896       ATOM   16   H8   UD1   3   5.546   14.689   15.457   −0.57   +0.41   +0.424   7.896       ATOM   17   O10   UD1   3   6.534   13.171   18.532   −0.15   −0.91   −0.537   7.896       ATOM   18   HO10   UD1   3   5.591   12.757   18.557   +0.05   +0.71   +0.424   7.896       ATOM   19   C16   UD1   3   6.776   16.363   20.251   −0.50   +0.17   +0.113   7.896       ATOM   20   O11   UD1   3   6.112   17.028   21.333   +0.02   −0.58   −0.368   7.896       ATOM   21   PA   UD1   3   5.765   18.590   21.271   −0.38   +1.94   +1.019   7.896       ATOM   22   O1A   UD1   3   6.663   19.127   20.225   +0.03   −0.52   −0.255   7.896       ATOM   23   O2A   UD1   3   6.058   19.207   22.589   −0.05   −0.57   −0.255   7.896       ATOM   24   O3A   UD1   3   4.312   18.702   20.906   +0.04   −1.01   −0.510   7.896       ATOM   25   PB   UD1   3   2.968   18.251   21.597   −0.73   +2.12   +1.019   7.896       ATOM   26   O1B   UD1   3   3.073   18.297   23.074   −0.23   −0.47   −0.255   7.896       ATOM   27   O2B   UD1   3   2.505   16.935   21.079   −0.19   −0.47   −0.255   7.896       ATOM   28   O   UD1   3   1.840   19.255   21.068   −0.73   −0.88   −0.255   7.896       TER       ENDMDL                     MODEL   10       USER   Run = 10       USER   Cluster Rank = 4       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 8.626 A       USER       USER   Estimated Free Energy of Binding = −7.75 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +2.08e−06 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −10.63 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −9.93 kcal/mol       USER   (2) Final Internal Energy of Ligand = −0.70 kcal/mol       USER   (3) Torsional Free Energy = +2.18 kcal/mol       USER       USER       USER   DPF = test.dpf       USER   NEWDPF move m_udp.pdbq       USER   NEWDPF about −1.182000 20.257999 9.670000       USER   NEWDPF tran0 4.652540 15.568594 19.549531       USER   NEWDPF quat0 −0.485208 −0.203504 −0.850388 −61.166312       USER   NEWDPF ndihe 7       USER   NEWDPF dihe0 109.54 59.29 −76.53 29.66 71.64 21.75 −54.46       USER                                                             USER               Rank   x   y   z   vdW   Elec   q   RMS       ATOM   1   N1   UD1   4   3.377   15.966   17.627   −0.31   −0.36   −0.211   8.626       ATOM   2   C8   UD1   4   2.153   15.358   17.348   −0.81   +0.66   +0.396   8.626       ATOM   3   N2   UD1   4   1.211   16.192   16.795   −0.50   −0.82   −0.440   8.626       ATOM   4   H2   UD1   4   0.296   15.771   16.580   +0.02   +0.69   +0.440   8.626       ATOM   5   C9   UD1   4   1.357   17.549   16.491   −0.62   +0.95   +0.396   8.626       ATOM   6   C10   UD1   4   2.640   18.106   16.807   −0.39   +0.00   +0.000   8.626       ATOM   7   C11   UD1   4   3.587   17.315   17.351   −0.41   +0.00   +0.000   8.626       ATOM   8   O6   UD1   4   1.920   14.172   17.575   −0.22   −0.61   −0.396   8.626       ATOM   9   O7   UD1   4   0.412   18.165   15.989   −0.27   −0.98   −0.396   8.626       ATOM   10   C12   UD1   4   4.437   15.138   18.223   −0.58   +0.49   +0.324   8.626       ATOM   11   C13   UD1   4   5.800   15.224   17.530   −0.65   +0.16   +0.113   8.626       ATOM   12   C14   UD1   4   6.741   14.815   18.661   −0.66   +0.17   +0.113   8.626       ATOM   13   C15   UD1   4   6.016   15.264   19.935   −0.46   +0.17   +0.113   8.626       ATOM   14   O9   UD1   4   4.653   15.569   19.550   +0.02   −0.34   −0.227   8.626       ATOM   15   O8   UD1   4   5.853   14.398   16.384   −0.49   −0.84   −0.537   8.626       ATOM   16   H8   UD1   4   5.995   14.980   15.546   −0.56   +0.35   +0.424   8.626       ATOM   17   O10   UD1   4   7.051   13.418   18.706   −0.17   −0.91   −0.537   8.626       ATOM   18   HO10   UD1   4   6.295   12.883   18.255   +0.05   +0.75   +0.424   8.626       ATOM   19   C16   UD1   4   6.600   16.513   20.553   −0.48   +0.17   +0.113   8.626       ATOM   20   O11   UD1   4   6.267   16.571   21.946   −0.03   −0.54   −0.368   8.626       ATOM   21   PA   UD1   4   5.365   17.752   22.545   −0.54   +1.76   +1.019   8.626       ATOM   22   O1A   UD1   4   4.694   17.147   23.717   −0.10   −0.42   −0.255   8.626       ATOM   23   O2A   UD1   4   4.372   18.171   21.524   +0.02   −0.47   −0.255   8.626       ATOM   24   O3A   UD1   4   6.297   18.869   22.917   −0.06   −1.08   −0.510   8.626       ATOM   25   PB   UD1   4   7.495   19.008   23.934   −0.68   +2.06   +1.019   8.626       ATOM   26   O1B   UD1   4   8.407   17.842   23.862   −0.13   −0.40   −0.255   8.626       ATOM   27   O2B   UD1   4   7.010   19.295   25.311   −0.22   −0.57   −0.255   8.626       ATOM   28   O   UD1   4   8.256   20.359   23.538   −0.14   −0.59   −0.255   8.626       TER       ENDMDL                     MODEL   5       USER   Run = 5       USER   Cluster Rank = 5       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 8.587 A       USER       USER   Estimated Free Energy of Binding = −7.45 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +3.45e−06 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −10.28 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −9.63 kcal/mol       USER   (2) Final Internal Energy of Ligand = −0.65 kcal/mol       USER   (3) Torsional Free Energy = +2.18 kcal/mol       USER       USER       USER   DPF = test.dpf       USER   NEWDPF move m_udp.pdbq       USER   NEWDPF about −1.182000 20.257999 9.670000       USER   NEWDPF tran0 4.070648 14.903325 18.004813       USER   NEWDPF quat0 −0.481332 −0.652037 0.585805 166.647551       USER   NEWDPF ndihe 7       USER   NEWDPF dihe0 −58.14 −180.00 111.23 −109.19 91.71 15.34 179.95       USER                                                             USER               Rank   x   y   z   vdW   Elec   q   RMS       ATOM   1   N1   UD1   5   5.998   15.961   18.808   −0.26   −0.32   −0.211   8.587       ATOM   2   C8   UD1   5   7.192   15.308   19.116   −0.66   +0.61   +0.396   8.587       ATOM   3   N2   UD1   5   8.328   15.981   18.735   −0.49   −0.75   −0.440   8.587       ATOM   4   H2   UD1   5   9.225   15.520   18.948   +0.00   +0.86   +0.440   8.587       ATOM   5   C9   UD1   5   8.403   17.219   18.092   −0.80   +0.71   +0.396   8.587       ATOM   6   C10   UD1   5   7.137   17.830   17.806   −0.45   +0.00   +0.000   8.587       ATOM   7   C11   UD1   5   6.002   17.197   18.166   −0.42   +0.00   +0.000   8.587       ATOM   8   O6   UD1   5   7.238   14.217   19.680   −0.05   −0.63   −0.396   8.587       ATOM   9   O7   UD1   5   9.507   17.697   17.819   −0.30   −0.77   −0.396   8.587       ATOM   10   C12   UD1   5   4.737   15.303   19.183   −0.49   +0.48   +0.324   8.587       ATOM   11   C13   UD1   5   3.743   16.183   19.946   −0.49   +0.18   +0.113   8.587       ATOM   12   C14   UD1   5   2.420   15.487   19.634   −0.73   +0.19   +0.113   8.587       ATOM   13   C15   UD1   5   2.644   14.852   18.256   −0.70   +0.18   +0.113   8.587       ATOM   14   O9   UD1   5   4.071   14.903   18.005   −0.06   −0.35   −0.227   8.587       ATOM   15   O8   UD1   5   4.065   16.260   21.321   −0.08   −0.79   −0.537   8.587       ATOM   16   H8   UD1   5   4.202   15.311   21.696   +0.05   +0.52   +0.424   8.587       ATOM   17   O10   UD1   5   2.018   14.506   20.598   −0.18   −0.93   −0.537   8.587       ATOM   18   HO10   UD1   5   1.365   14.932   21.270   −0.17   +0.90   +0.424   8.587       ATOM   19   C16   UD1   5   1.961   15.594   17.132   −0.80   +0.20   +0.113   8.587       ATOM   20   O11   UD1   5   2.710   16.769   16.795   −0.35   −0.85   −0.368   8.587       ATOM   21   PA   UD1   5   2.045   18.225   16.823   −0.48   +2.43   +1.019   8.587       ATOM   22   O1A   UD1   5   3.179   19.153   16.614   +0.02   −0.55   −0.255   8.587       ATOM   23   O2A   UD1   5   1.416   18.448   18.149   +0.00   −0.69   −0.255   8.587       ATOM   24   O3A   UD1   5   1.041   18.270   15.707   −0.30   −1.38   −0.510   8.587       ATOM   25   PB   UD1   5   −0.219   19.167   15.398   −0.60   +2.35   +1.019   8.587       ATOM   26   O1B   UD1   5   −1.422   18.343   15.135   −0.39   −0.62   −0.255   8.587       ATOM   27   O2B   UD1   5   0.067   20.155   14.324   +0.00   −0.53   −0.255   8.587       ATOM   28   O   UD1   5   −0.428   20.095   16.685   −0.27   −0.65   −0.255   8.587       TER       ENDMDL                     MODEL   2       USER   Run = 2       USER   Cluster Rank = 6       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 6.324 A       USER       USER   Estimated Free Energy of Binding = −7.48 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +3.27e−06 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −9.91 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −9.66 kcal/mol       USER   (2) Final Internal Energy of Ligand = −0.25 kcal/mol       USER   (3) Torsional Free Energy = +2.18 kcal/mol       USER       USER       USER   DPF = test.dpf       USER   NEWDPF move m_udp.pdbq       USER   NEWDPF about −1.182000 20.257999 9.670000       USER   NEWDPF tran0 0.122584 17.840770 16.939086       USER   NEWDPF quat0 0.703706 −0.228448 −0.672763 −157.282277       USER   NEWDPF ndihe 7       USER   NEWDPF dihe0 −97.11 −85.18 −176.90 −165.81 72.22 3.63 132.07       USER                                                             USER               Rank   x   y   z   vdW   Elec   q   RMS       ATOM   1   N1   UD1   6   1.926   16.494   17.582   −0.45   −0.41   −0.211   6.324       ATOM   2   C8   UD1   6   2.086   15.935   18.850   −0.72   +0.71   +0.396   6.324       ATOM   3   N2   UD1   6   2.563   14.646   18.852   −0.36   −0.71   −0.440   6.324       ATOM   4   H2   UD1   6   2.688   14.206   19.775   +0.05   +0.71   +0.440   6.324       ATOM   5   C9   UD1   6   2.895   13.865   17.741   −0.82   +0.60   +0.396   6.324       ATOM   6   C10   UD1   6   2.704   14.505   16.472   −0.92   +0.00   +0.000   6.324       ATOM   7   C11   UD1   6   2.238   15.769   16.434   −0.50   +0.00   +0.000   6.324       ATOM   8   O6   UD1   6   1.824   16.534   19.891   −0.17   −0.81   −0.396   6.324       ATOM   9   O7   UD1   6   3.318   12.718   17.908   −0.22   −0.60   −0.396   6.324       ATOM   10   C12   UD1   6   1.418   17.873   17.497   −0.58   +0.77   +0.324   6.324       ATOM   11   C13   UD1   6   2.233   18.814   16.606   −0.44   +0.27   +0.113   6.324       ATOM   12   C14   UD1   6   1.187   19.865   16.239   −0.45   +0.26   +0.113   6.324       ATOM   13   C15   UD1   6   −0.142   19.101   16.273   −0.52   +0.27   +0.113   6.324       ATOM   14   O9   UD1   6   0.123   17.841   16.939   −0.09   −0.56   −0.227   6.324       ATOM   15   O8   UD1   6   3.369   19.317   17.282   +0.08   −1.10   −0.537   6.324       ATOM   16   H8   UD1   6   3.120   20.188   17.772   +0.10   +0.87   +0.424   6.324       ATOM   17   O10   UD1   6   1.152   21.004   17.107   −0.13   −1.24   −0.537   6.324       ATOM   18   HO10   UD1   6   0.315   21.567   16.902   +0.08   +0.92   +0.424   6.324       ATOM   19   C16   UD1   6   −0.689   18.780   14.901   −0.60   +0.27   +0.113   6.324       ATOM   20   O11   UD1   6   0.390   18.629   13.969   −0.30   −1.22   −0.368   6.324       ATOM   21   PA   UD1   6   0.340   19.295   12.513   −0.48   +2.50   +1.019   6.324       ATOM   22   O1A   UD1   6   1.759   19.514   12.158   −0.42   −0.73   −0.255   6.324       ATOM   23   O2A   UD1   6   −0.390   20.586   12.594   −0.03   −0.46   −0.255   6.324       ATOM   24   O3A   UD1   6   −0.346   18.315   11.606   −0.11   −1.02   −0.510   6.324       ATOM   25   PB   UD1   6   −1.795   18.213   10.992   −0.73   +1.73   +1.019   6.324       ATOM   26   O1B   UD1   6   −2.835   18.247   12.046   −0.16   −0.45   −0.255   6.324       ATOM   27   O2B   UD1   6   −1.919   17.046   10.078   −0.25   −0.33   −0.255   6.324       ATOM   28   O   UD1   6   −1.942   19.458   9.998   −0.22   −0.54   −0.255   6.324       TER       ENDMDL                    
     [0596]               TABLE 17                          CLUSTERING HISTOGRAM                                         Lowest       Mean   Num           Cluster   Docked       Docked   in   Histogram                                                             Rank   Energy   Run   Energy   Clus   5   10   15   20   25   30   35               1   −15.93   74   −15.07   2   ##       2   −14.82   86   −14.82   1   #       3   −14.49   71   −14.49   1   #       4   −14.27   15   −14.27   1   #       5   −14.04   82   −14.04   1   #       6   −14.02   67   −14.02   1   #       7   −13.98   55   −13.98   1   #       8   −13.86   72   −11.86   2   ##       9   −13.83   90   −13.83   1   #       10    −13.67   66   −13.67   1   #                         LOWEST ENERGY DOCKED CONFORMATION from EACH CLUSTER       Residue number will be set to the conformation&#39;s cluster rank.                             MODEL   74       USER   Run = 74       USER   Cluster Rank = 1       USER   Number of conformations in this cluster = 2       USER       USER   RMSD from reference structure = 1.625 A       USER       USER   Estimated Free Energy of Binding = −12.17 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +1.19e−09 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −15.93 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −16.53 kcal/mol       USER   (2) Final Internal Energy of Ligand = +0.60 kcal/mol       USER   (3) Torsional Free Energy = +4.36 kcal/mol       USER       USER       USER   DPF = gglc.dpf       USER   NEWDPF move gglc.pdbq       USER   NEWDPF about 1.374000 18.170000 13.289000       USER   NEWDPF tran0 0.599466 19.158218 13.267607       USER   NEWDPF quat0 0.972175 0.233954 −0.011893 −10.711334       USER   NEWDPF ndihe 14       USER   NEWDPF dihe0 179.90 179.99 −96.55 −93.70 −177.20 −158.17 174.40 −38.27           28.40 40.85 −111.90 −1.16 64.91 2.21       USER                                                             USER               Rank   x   y   z   vdW   Elec   q   RMS       ATOM   1   N1   MOL   1   −0.542   19.605   7.026   −0.35   −0.19   −0.211   1.625       ATOM   2   C8   MOL   1   0.263   20.673   6.650   −0.54   +0.00   +0.000   1.625       ATOM   3   C6   MOL   1   −0.188   21.713   5.933   −0.62   +0.00   +0.000   1.625       ATOM   4   C5   MOL   1   −1.549   21.731   5.497   −0.72   +0.21   +0.396   1.625       ATOM   5   O11   MOL   1   −2.110   22.609   4.841   −0.07   −0.14   −0.396   1.625       ATOM   6   N3   MOL   1   −2.301   20.626   5.897   −0.53   −0.28   −0.440   1.625       ATOM   7   H3   MOL   1   −3.291   20.610   5.612   −0.28   +0.11   +0.440   1.625       ATOM   8   C2   MOL   1   −1.851   19.561   6.634   −0.79   +0.42   +0.396   1.625       ATOM   9   O10   MOL   1   −2.589   18.623   6.940   −0.52   −0.67   −0.396   1.625       ATOM   10   C12   MOL   1   0.001   18.503   7.833   −0.55   +0.30   +0.324   1.625       ATOM   11   O22   MOL   1   0.375   19.070   9.084   +0.00   −0.23   −0.227   1.625       ATOM   12   C20   MOL   1   1.368   18.219   9.718   −0.52   +0.12   +0.113   1.625       ATOM   13   C25   MOL   1   2.465   19.105   10.309   −0.49   +0.14   +0.113   1.625       ATOM   14   O28   MOL   1   2.573   18.802   11.687   +0.03   −0.45   −0.368   1.625       ATOM   15   P29   MOL   1   2.784   19.684   12.977   −0.41   +1.10   +1.019   1.625       ATOM   16   O30   MOL   1   4.033   19.220   13.645   +0.09   −0.27   −0.255   1.625       ATOM   17   O31   MOL   1   2.680   21.127   12.591   −0.08   −0.28   −0.255   1.625       ATOM   18   O32   MOL   1   1.513   19.121   13.760   −0.03   −0.58   −0.510   1.625       ATOM   19   P33   MOL   1   0.113   19.769   14.180   −0.60   +1.20   +1.019   1.625       ATOM   20   O35   MOL   1   −0.660   19.607   12.922   −0.27   −0.39   −0.255   1.625       ATOM   21   O36   MOL   1   0.219   21.100   14.828   −0.12   −0.21   −0.255   1.625       ATOM   22   O34   MOL   1   −0.451   18.803   15.351   −0.20   −0.37   −0.368   1.625       ATOM   23   C37   MOL   1   1.157   16.647   15.594   −0.39   +0.21   +0.227   1.625       ATOM   24   O39   MOL   1   2.042   17.425   16.021   +0.04   −0.18   −0.227   1.625       ATOM   25   C40   MOL   1   1.987   18.072   17.313   −0.25   +0.05   +0.113   1.625       ATOM   26   C50   MOL   1   3.394   18.600   17.522   −0.29   +0.08   +0.113   1.625       ATOM   27   O61   MOL   1   3.451   19.458   18.606   +0.06   −0.38   −0.537   1.625       ATOM   28   H61   MOL   1   2.540   19.620   18.897   −0.21   +0.11   +0.424   1.625       ATOM   29   C41   MOL   1   1.541   17.040   18.334   −0.57   −0.08   +0.113   1.625       ATOM   30   O48   MOL   1   1.335   17.630   19.594   −0.27   −0.56   −0.537   1.625       ATOM   31   H48   MOL   1   0.659   18.288   19.529   −0.26   +0.10   +0.424   1.625       ATOM   32   C42   MOL   1   0.213   16.442   17.902   −0.73   +0.10   +0.113   1.625       ATOM   33   O46   MOL   1   −0.222   15.470   18.804   −0.22   −0.62   −0.537   1.625       ATOM   34   H46   MOL   1   0.214   15.635   19.631   −0.16   +0.31   −0.424   1.625       ATOM   35   C43   MOL   1   0.369   15.772   16.537   −0.65   +0.23   +0.211   1.625       ATOM   36   N51   MOL   1   −0.888   15.369   15.977   −0.56   −0.88   −0.650   1.625       ATOM   37   H51   MOL   1   −1.601   16.091   15.801   +0.07   +0.64   −0.440   1.625       ATOM   38   C53   MOL   1   −1.179   14.081   15.667   −0.89   +0.63   +0.396   1.625       ATOM   39   O54   MOL   1   −0.372   13.195   15.693   −0.02   −0.65   −0.396   1.625       ATOM   40   C55   MOL   1   −2.629   13.838   15.309   −0.67   +0.00   +0.000   1.625       ATOM   41   C18   MOL   1   1.878   17.294   8.612   −0.49   +0.11   +0.113   1.625       ATOM   42   O23   MOL   1   1.266   16.007   8.741   −0.12   −0.32   −0.537   1.625       ATOM   43   H23   MOL   1   1.053   15.633   7.804   −0.21   +0.00   −0.424   1.625       ATOM   44   C14   MOL   1   1.323   17.930   7.316   −0.56   +0.10   +0.113   1.625       ATOM   45   O16   MOL   1   1.085   16.929   6.355   −0.17   −0.36   −0.537   1.625       ATOM   46   H16   MOL   1   0.441   16.226   6.744   +0.01   +0.20   +0.424   1.625       TER       ENDMDL                     MODEL   13       USER   Run = 13       USER   Cluster Rank = 1       USER   Number of conformations in this cluster = 2       USER       USER   RMSD from reference structure = 1.728 A       USER       USER   Estimated Free Energy of Binding = −10.31 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +2.75e−08 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −14.21 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −14.67 kcal/mol       USER   (2) Final Internal Energy of Ligand = +0.47 kcal/mol       USER   (3) Torsional Free Energy = +4.36 kcal/mol       USER       USER       USER   DPF = gglc.dpf       USER   NEWDPF move gglc.pdbq       USER   NEWDPF about 1.374000 18.170000 13.289000       USER   NEWDPF tran0 0.239632 19.390169 12.990590       USER   NEWDPF quat0 −0.646734 −0.649829 0.399322 14.597981       USER   NEWDPF ndihe 14       USER   NEWDPF dihe0 172.13 −102.40 178.85 −111.85 −22.15 107.13 153.11 −36.41           19.36 39.05 −57.47 81.23 −26.13 −20.57       USER                                                             USER               Rank   x   y   z   vdW   Elec   q   RMS       ATOM   1   N1   MOL   1   −0.245   19.837   6.664   −0.34   −0.18   −0.211   1.728       ATOM   2   C8   MOL   1   0.474   20.994   6.390   −0.53   +0.00   +0.000   1.728       ATOM   3   C6   MOL   1   −0.007   21.994   5.635   −0.60   +0.00   +0.000   1.728       ATOM   4   C5   MOL   1   −1.305   21.872   5.048   −0.64   +0.20   +0.396   1.728       ATOM   5   O11   MOL   1   −1.883   22.697   4.341   −0.13   −0.16   −0.396   1.728       ATOM   6   N3   MOL   1   −1.970   20.684   5.353   −0.44   −0.22   −0.440   1.728       ATOM   7   H3   MOL   1   −2.914   20.566   4.958   −0.27   −0.07   +0.440   1.728       ATOM   8   C2   MOL   1   −1.490   19.659   6.127   −0.74   +0.36   +0.396   1.728       ATOM   9   O10   MOL   1   −2.149   18.640   6.340   −0.47   −0.55   −0.396   1.728       ATOM   10   C12   MOL   1   0.324   18.785   7.518   −0.53   +0.29   +0.324   1.728       ATOM   11   O22   MOL   1   0.492   19.364   8.808   −0.04   −0.22   −0.227   1.728       ATOM   12   C20   MOL   1   1.496   18.613   9.542   −0.50   −0.12   +0.113   1.728       ATOM   13   C25   MOL   1   2.416   19.602   10.260   −0.24   +0.14   +0.113   1.728       ATOM   14   O28   MOL   1   2.021   19.654   11.618   +0.10   −0.43   −0.368   1.728       ATOM   15   P29   MOL   1   2.807   19.521   12.979   −0.39   +1.11   +1.019   1.728       ATOM   16   O30   MOL   1   3.841   18.461   12.806   +0.06   −0.33   −0.255   1.728       ATOM   17   O31   MOL   1   3.252   20.884   13.409   −0.04   −0.25   −0.255   1.728       ATOM   18   O32   MOL   1   1.575   18.941   13.813   −0.05   −0.58   −0.510   1.728       ATOM   19   P33   MOL   1   0.096   19.479   14.095   −0.58   +1.30   +1.019   1.728       ATOM   20   O35   MOL   1   −0.592   19.078   12.842   −0.35   −0.40   −0.255   1.728       ATOM   21   O36   MOL   1   0.032   20.884   14.570   −0.13   −0.24   −0.255   1.728       ATOM   22   O34   MOL   1   −0.421   18.609   15.360   −0.20   −0.38   −0.368   1.728       ATOM   23   C37   MOL   1   1.175   16.457   15.689   −0.41   +0.21   +0.227   1.728       ATOM   24   O39   MOL   1   2.075   17.249   16.054   +0.04   −0.18   −0.227   1.728       ATOM   25   C40   MOL   1   2.052   17.967   17.308   −0.31   +0.06   +0.113   1.728       ATOM   26   C50   MOL   1   3.467   18.493   17.459   −0.30   +0.08   +0.113   1.728       ATOM   27   O61   MOL   1   3.699   19.559   16.608   +0.13   −0.39   −0.537   1.728       ATOM   28   H61   MOL   1   2.996   19.556   15.940   +0.11   +0.30   +0.424   1.728       ATOM   29   C41   MOL   1   1.620   16.996   18.394   −0.57   +0.08   +0.113   1.728       ATOM   30   O48   MOL   1   1.445   17.657   19.624   −0.29   −0.59   −0.537   1.728       ATOM   31   H48   MOL   1   0.667   17.329   20.051   +0.02   +0.55   −0.424   1.728       ATOM   32   C42   MOL   1   0.278   16.387   18.023   −0.74   +0.10   +0.113   1.728       ATOM   33   O46   MOL   1   −0.145   15.470   18.986   −0.13   −0.57   −0.537   1.728       ATOM   34   H46   MOL   1   0.489   14.764   19.005   −0.24   +0.40   +0.424   1.728       ATOM   35   C43   MOL   1   0.400   15.641   16.694   −0.63   +0.24   +0.211   1.728       ATOM   36   N51   MOL   1   −0.871   15.220   16.183   −0.58   −0.93   −0.650   1.728       ATOM   37   H51   MOL   1   −1.678   15.850   16.291   +0.04   +0.63   +0.440   1.728       ATOM   38   C53   MOL   1   −1.059   14.027   15.563   −0.86   +0.62   +0.396   1.728       ATOM   39   O54   MOL   1   −0.163   13.293   15.257   −0.28   −0.57   −0.396   1.728       ATOM   40   C55   MOL   1   −2.509   13.677   15.310   −0.81   +0.00   +0.000   1.728       ATOM   41   C18   MOL   1   2.225   17.772   8.493   −0.48   +0.12   +0.113   1.728       ATOM   42   O23   MOL   1   1.749   16.424   8.542   −0.07   −0.42   −0.537   1.728       ATOM   43   H23   MOL   1   1.396   16.151   7.613   −0.15   +0.16   +0.424   1.728       ATOM   44   C14   MOL   1   1.751   18.371   7.149   −0.54   +0.10   +0.113   1.728       ATOM   45   O16   MOL   1   1.732   17.370   6.159   −0.14   −0.41   −0.537   1.728       ATOM   46   H16   MOL   1   1.946   17.789   5.242   +0.06   +0.36   +0.424   1.728       TER       ENDMOL                     MODEL   86       USER   Run = 86       USER   Cluster Rank = 2       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 2.106 A       USER       USER   Estimated Free Energy of Binding = −11.06 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +7.86e−09 [Temperature 298.15 K]       USER       USER   Final Docked Energy = −14.82 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −15.41 kcal/mol       USER   (2) Final Internal Energy of Ligand = +0.59 kcal/mol       USER   (3) Torsional Free Energy = +4.36 kcal/mol       USER       USER       USER   DPF = gglc.dpf       USER   NEWDPF move gglc.pdbq       USER   NEWDPF about 1.374000 18.170000 13.289000       USER   NEWDPF tran0 −2.629603 18.598510 12.778890       USER   NEWDPF quat0 0.240744 0.891367 0.384067 −30.553694       USER   NEWDPF ndihe 14       USER   NEWDPF dihe0 166.12 180.00 −179.69 −29.10 78.48 178.55 −166.94 40.75           −27.36 97.83 151.59 166.60 93.29 172.74       USER                                                             USER               Rank   x   y   z   vdW   Elec   q   RMS       ATOM   1   N1   MOL   2   −0.859   19.332   6.714   −0.38   −0.20   −0.211   2.106       ATOM   2   C8   MOL   2   0.178   20.252   6.814   −0.55   +0.00   +0.000   2.106       ATOM   3   C6   MOL   2   0.243   21.366   6.068   −0.57   +0.00   +0.000   2.106       ATOM   4   C5   MOL   2   −0.773   21.623   5.096   −0.56   +0.23   +0.396   2.106       ATOM   5   O11   MOL   2   −0.856   22.594   4.344   −0.08   −0.24   −0.396   2.106       ATOM   6   N3   MOL   2   −1.778   20.657   5.037   −0.41   −0.20   −0.440   2.106       ATOM   7   H3   MOL   2   −2.535   20.815   4.357   −0.25   −0.15   +0.440   2.106       ATOM   8   C2   MOL   2   −1.857   19.519   5.799   −0.77   +0.38   +0.396   2.106       ATOM   9   O10   MOL   2   −2.783   18.717   5.675   −0.35   −0.72   −0.396   2.106       ATOM   10   C12   MOL   2   −0.890   18.141   7.575   −0.64   +0.32   +0.324   2.106       ATOM   11   O22   MOL   2   −1.019   18.616   8.910   −0.09   −0.23   −0.227   2.106       ATOM   12   C20   MOL   2   −0.539   17.598   9.829   −0.66   +0.11   +0.113   2.106       ATOM   13   C25   MOL   2   0.308   18.274   10.908   −0.50   +0.12   +0.113   2.106       ATOM   14   O28   MOL   2   1.458   18.812   10.283   +0.00   −0.40   −0.368   2.106       ATOM   15   P29   MOL   2   2.991   18.445   10.337   −0.53   +1.41   +1.019   2.106       ATOM   16   O30   MOL   2   3.110   16.968   10.185   −0.37   −0.41   −0.255   2.106       ATOM   17   O31   MOL   2   3.726   19.321   9.370   −0.36   −0.47   −0.255   2.106       ATOM   18   O32   MOL   2   3.192   18.847   11.868   +0.04   −0.66   −0.510   2.106       ATOM   19   P33   MOL   2   4.205   18.356   13.004   −0.32   +1.33   +1.019   2.106       ATOM   20   O35   MOL   2   4.528   19.645   13.668   +0.06   −0.25   −0.255   2.106       ATOM   21   O36   MOL   2   5.293   17.470   12.518   −0.23   −0.61   −0.255   2.106       ATOM   22   O34   MOL   2   3.315   17.401   13.962   +0.07   −0.37   −0.368   2.106       ATOM   23   C37   MOL   2   1.325   18.844   15.077   −0.41   +0.20   +0.227   2.106       ATOM   24   O39   MOL   2   0.622   17.807   15.030   −0.22   −0.29   −0.227   2.106       ATOM   25   C40   MOL   2   0.841   16.651   15.869   −0.52   +0.11   +0.113   2.106       ATOM   26   C50   MOL   2   −0.429   15.835   15.712   −0.61   +0.14   +0.113   2.106       ATOM   27   O61   MOL   2   −0.162   14.478   15.766   −0.37   −0.75   −0.537   2.106       ATOM   28   H61   MOL   2   0.773   14.356   15.540   +0.05   +0.46   +0.424   2.106       ATOM   29   C41   MOL   2   1.106   17.142   17.282   −0.52   +0.08   +0.113   2.106       ATOM   30   O48   MOL   2   1.460   16.077   18.130   −0.10   −0.46   −0.537   2.106       ATOM   31   H48   MOL   2   2.250   15.667   17.810   +0.07   +0.36   +0.424   2.106       ATOM   32   C42   MOL   2   2.277   18.109   17.271   −0.30   +0.06   +0.113   2.106       ATOM   33   O46   MOL   2   2.540   18.601   18.549   +0.09   −0.27   −0.537   2.106       ATOM   34   H46   MOL   2   1.766   19.070   18.837   −0.20   −0.21   +0.424   2.106       ATOM   35   C43   MOL   2   1.954   19.301   16.370   −0.20   +0.09   +0.211   2.106       ATOM   36   N51   MOL   2   3.089   20.146   16.150   −0.16   −0.43   −0.650   2.106       ATOM   37   H51   MOL   2   3.798   19.849   15.464   +0.10   +0.35   +0.440   2.106       ATOM   38   C53   MOL   2   3.274   21.321   16.803   −0.34   +0.26   +0.396   2.106       ATOM   39   O54   MOL   2   2.443   21.826   17.504   +0.03   −0.15   −0.396   2.106       ATOM   40   C55   MOL   2   4.639   21.941   16.599   −0.29   +0.00   +0.000   2.106       ATOM   41   C18   MOL   2   0.259   16.617   8.970   −0.69   +0.09   +0.113   2.106       ATOM   42   O23   MOL   2   −0.529   15.452   8.711   −0.30   −0.37   −0.537   2.106       ATOM   43   H23   MOL   2   0.093   14.648   8.538   −0.28   +0.21   +0.424   2.106       ATOM   44   C14   MOL   2   0.425   17.359   7.623   −0.62   +0.09   +0.113   2.106       ATOM   45   O16   MOL   2   0.485   16.429   6.568   −0.23   −0.29   −0.537   2.106       ATOM   46   H16   MOL   2   1.148   15.678   6.808   −0.15   −0.06   +0.424   2.106       TER       ENDMDL                     MODEL   71       USER   Run = 71       USER   Cluster Rank = 3       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 2.639 A       USER       USER   Estimated Free Energy of Binding = −10.36 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +2.53e−08 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −14.49 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −14.72 kcal/mol       USER   (2) Final Internal Energy of Ligand = +0.23 kcal/mol       USER   (3) Torsional Free Energy = +4.36 kcal/mol       USER       USER       USER   DPF = gglc.dpf       USER   NEWDPF move gglc.pdbq       USER   NEWDPF about 1.374000 18.170000 13.289000       USER   NEWDPF tran0 −1.433666 17.572181 13.035157       USER   NEWDPF quat0 0.027984 −0.613581 −0.789136 23.555567       USER   NEWDPF ndihe 14       USER   NEWDPF dihe0 −177.88 −63.40 162.06 −96.64 58.90 4.20 −152.40 89.03           −120.12 −98.99 43.02 132.86 64.29 −171.52       USER                                                             USER               Rank   x   y   z   vdW   Elec   q   RMS       ATOM   1   N1   MOL   3   −0.750   19.327   6.960   −0.36   −0.20   −0.211   2.639       ATOM   2   C8   MOL   3   0.382   20.131   7.006   −0.52   +0.00   +0.000   2.639       ATOM   3   C6   MOL   3   0.431   21.359   6.469   −0.51   +0.00   +0.000   2.639       ATOM   4   C5   MOL   3   −0.713   21.874   5.783   −0.68   +0.27   +0.396   2.639       ATOM   5   O11   MOL   3   −0.825   22.975   5.246   −0.12   −0.29   −0.396   2.639       ATOM   6   N3   MOL   3   −1.812   21.016   5.763   −0.50   −0.26   −0.440   2.639       ATOM   7   H3   MOL   3   −2.660   21.358   5.289   −0.26   −0.01   +0.440   2.639       ATOM   8   C2   MOL   3   −1.874   19.761   6.314   −0.79   +0.39   +0.396   2.639       ATOM   9   O10   MOL   3   −2.891   19.069   6.244   −0.46   −0.74   −0.396   2.639       ATOM   10   C12   MOL   3   −0.753   17.998   7.588   −0.63   +0.31   +0.324   2.639       ATOM   11   O22   MOL   3   −0.579   18.215   8.984   −0.07   −0.22   −0.227   2.639       ATOM   12   C20   MOL   3   −0.053   17.006   9.594   −0.65   +0.10   +0.113   2.639       ATOM   13   C25   MOL   3   1.050   17.396   10.579   −0.40   +0.11   +0.113   2.639       ATOM   14   O28   MOL   3   1.940   18.269   9.910   −0.01   −0.42   −0.368   2.639       ATOM   15   P29   MOL   3   3.510   18.422   9.908   −0.56   +1.62   +1.019   2.639       ATOM   16   O30   MOL   3   4.085   17.213   10.565   −0.65   −0.58   −0.255   2.639       ATOM   17   O31   MOL   3   3.955   18.755   8.519   −0.32   −0.44   −0.255   2.639       ATOM   18   O32   MOL   3   3.547   19.654   10.921   −0.12   −0.76   −0.510   2.639       ATOM   19   P33   MOL   3   2.788   19.964   12.295   −0.45   +1.18   +1.019   2.639       ATOM   20   O35   MOL   3   1.371   19.866   11.860   +0.66   −0.30   −0.255   2.639       ATOM   21   O36   MOL   3   3.272   21.174   13.006   −0.11   −0.27   −0.255   2.639       ATOM   22   O34   MOL   3   3.195   18.740   13.273   +0.09   −0.41   −0.368   2.639       ATOM   23   C37   MOL   3   1.291   18.420   15.160   −0.41   +0.21   +0.227   2.639       ATOM   24   O39   MOL   3   2.114   17.717   15.792   +0.06   −0.18   −0.227   2.639       ATOM   25   C40   MOL   3   3.288   18.249   16.447   −0.27   +0.09   +0.113   2.639       ATOM   26   C50   MOL   3   3.753   17.119   17.347   −0.39   +0.10   +0.113   2.639       ATOM   27   O61   MOL   3   2.692   16.322   17.740   +0.02   −0.44   −0.537   2.639       ATOM   28   H61   MOL   3   1.879   16.740   17.416   +0.08   +0.32   +0.424   2.639       ATOM   29   C41   MOL   3   2.880   19.515   17.181   −0.20   +0.05   +0.113   2.639       ATOM   30   O48   MOL   3   4.000   20.163   17.734   +0.11   −0.40   −0.537   2.639       ATOM   31   H48   MOL   3   3.727   20.967   18.150   +0.10   +0.29   +0.424   2.639       ATOM   32   C42   MOL   3   2.245   20.486   16.201   −0.32   +0.06   +0.113   2.639       ATOM   33   O46   MOL   3   1.835   21.656   16.841   +0.01   −0.14   −0.537   2.639       ATOM   34   H46   MOL   3   1.008   21.471   17.268   −0.36   −0.25   +0.424   2.639       ATOM   35   C43   MOL   3   1.010   19.846   15.568   −0.43   +0.12   +0.211   2.639       ATOM   36   N51   MOL   3   0.483   20.623   14.485   −0.37   −0.60   −0.650   2.639       ATOM   37   H51   MOL   3   0.797   20.409   13.528   +0.08   +0.48   +0.440   2.639       ATOM   38   C53   MOL   3   −0.412   21.628   14.664   −0.77   +0.37   +0.396   2.639       ATOM   39   O54   MOL   3   −0.949   21.856   15.711   −0.31   −0.24   −0.396   2.639       ATOM   40   C55   MOL   3   −0.661   22.468   13.431   −0.52   +0.00   +0.000   2.639       ATOM   41   C18   MOL   3   0.458   16.152   8.433   −0.67   +0.07   +0.113   2.639       ATOM   42   O23   MOL   3   −0.489   15.121   8.141   −0.28   −0.27   −0.537   2.639       ATOM   43   H23   MOL   3   −0.582   15.019   7.119   −0.13   +0.10   +0.424   2.639       ATOM   44   C14   MOL   3   0.452   17.125   7.231   −0.68   +0.08   +0.113   2.639       ATOM   45   O16   MOL   3   0.211   16.414   6.040   −0.26   −0.34   −0.537   2.639       ATOM   46   H16   MOL   3   1.011   15.796   5.840   −0.05   +0.13   +0.424   2.639       TER       ENDMDL                     MODEL   15       USER   Run = 15       USER   Cluster Rank = 4       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 2.357 A       USER       USER   Estimated Free Energy of Binding = −11.14 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +6.83e−09 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −14.27 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −15.50 kcal/mol       USER   (2) Final Internal Energy of Ligand = +1.23 kcal/mol       USER   (3) Torsional Free Energy = +4.36 kcal/mol       USER       USER       USER   DPF = gglc.dpf       USER   NEWDPF move gglc.pdbq       USER   NEWDPF about 1.374000 18.170000 13.289000       USER   NEWDPF tran0 −1.885183 18.542385 13.095416       USER   NEWDPF quat0 −0.244916 −0.731261 −0.636611 26.291954       USER   NEWDPF ndihe 14       USER   NEWDPF dihe0 −80.30 103.41 90.05 −73.90 69.78 −148.03 −11.12 −57.83 −140.70           −113.73 44.74 −113.80 110.17 178.98       USER                                                             USER               Rank   x   y   z   vdW   Elec   q   RMS       ATOM   1   N1   MOL   4   −0.839   19.463   6.890   −0.37   −0.20   −0.211   2.357       ATOM   2   C8   MOL   4   0.281   20.286   6.893   −0.54   +0.00   +0.000   2.357       ATOM   3   C6   MOL   4   0.351   21.430   6.196   −0.55   +0.00   +0.000   2.357       ATOM   4   C5   MOL   4   −0.753   21.826   5.378   −0.64   +0.25   +0.396   2.357       ATOM   5   O11   MOL   4   −0.842   22.841   4.688   −0.11   −0.27   −0.396   2.357       ATOM   6   N3   MOL   4   −1.840   20.952   5.409   −0.47   −0.22   −0.440   2.357       ATOM   7   H3   MOL   4   −2.660   21.211   4.841   −0.26   −0.16   +0.440   2.357       ATOM   8   C2   MOL   4   −1.924   19.784   6.122   −0.80   +0.38   +0.396   2.357       ATOM   9   O10   MOL   4   −2.927   19.070   6.086   −0.43   −0.74   −0.396   2.357       ATOM   10   C12   MOL   4   −0.868   18.233   7.693   −0.63   +0.32   +0.324   2.357       ATOM   11   O22   MOL   4   −0.784   18.641   9.053   −0.08   −0.23   −0.227   2.357       ATOM   12   C20   MOL   4   −0.285   17.537   9.855   −0.64   +0.11   +0.113   2.357       ATOM   13   C25   MOL   4   0.750   18.078   10.843   −0.47   +0.12   +0.113   2.357       ATOM   14   O28   MOL   4   1.788   18.682   10.095   +0.00   −0.41   −0.368   2.357       ATOM   15   P29   MOL   4   3.179   18.165   9.561   −0.52   +1.51   +1.019   2.357       ATOM   16   O30   MOL   4   3.397   16.797   10.110   −0.48   −0.48   −0.255   2.357       ATOM   17   O31   MOL   4   3.218   18.349   8.075   −0.08   −0.33   −0.255   2.357       ATOM   18   O32   MOL   4   4.059   19.219   10.374   −0.30   −0.90   −0.510   2.357       ATOM   19   P33   MOL   4   4.034   19.725   11.891   −0.53   +1.41   +1.019   2.357       ATOM   20   O35   MOL   4   2.797   20.548   11.891   −0.04   −0.31   −0.255   2.357       ATOM   21   O36   MOL   4   5.316   20.298   12.371   −0.27   −0.36   −0.255   2.357       ATOM   22   O34   MOL   4   3.849   18.377   12.770   +0.05   −0.48   −0.368   2.357       ATOM   23   C37   MOL   4   3.591   19.027   15.377   −0.24   +0.19   +0.227   2.357       ATOM   24   O39   MOL   4   2.742   19.879   15.024   +0.10   −0.18   −0.227   2.357       ATOM   25   C40   MOL   4   1.426   19.542   14.529   −0.42   +0.11   +0.113   2.357       ATOM   26   C50   MOL   4   0.666   20.854   14.577   −0.58   +0.10   +0.113   2.357       ATOM   27   O61   MOL   4   −0.629   20.701   14.112   −0.22   −0.65   −0.537   2.357       ATOM   28   H61   MOL   4   −1.190   20.496   14.875   +0.06   +0.50   +0.424   2.357       ATOM   29   C41   MOL   4   0.858   18.450   15.419   −0.47   +0.10   +0.113   2.357       ATOM   30   O48   MOL   4   −0.369   17.975   14.918   −0.22   −0.81   −0.537   2.357       ATOM   31   H48   MOL   4   −0.707   18.586   14.280   +0.03   +0.75   +0.424   2.357       ATOM   32   C42   MOL   4   1.813   17.269   15.443   −0.39   +0.10   +0.113   2.357       ATOM   33   O46   MOL   4   1.338   16.250   16.269   −0.05   −0.47   −0.537   2.357       ATOM   34   H46   MOL   4   2.092   15.778   16.601   +0.08   +0.37   +0.424   2.357       ATOM   35   C43   MOL   4   3.170   17.714   15.988   −0.30   +0.17   +0.211   2.357       ATOM   36   N51   MOL   4   4.177   16.704   15.846   −0.22   −0.58   −0.650   2.357       ATOM   37   H51   MOL   4   4.699   16.409   16.683   +0.08   +0.40   +0.440   2.357       ATOM   38   C53   MOL   4   4.474   16.120   14.658   −0.42   +0.40   +0.396   2.357       ATOM   39   O54   MOL   4   3.829   16.283   13.661   −0.12   −0.44   −0.396   2.357       ATOM   40   C53   MOL   4   5.716   15.257   14.680   −0.61   +0.00   +0.000   2.357       ATOM   41   C18   MOL   4   0.307   16.542   8.856   −0.70   +0.09   +0.113   2.357       ATOM   42   O23   MOL   4   −0.610   15.463   8.651   −0.29   −0.38   −0.537   2.357       ATOM   43   H23   MOL   4   −0.373   14.973   7.775   −0.16   +0.13   +0.424   2.357       ATOM   44   C14   MOL   4   0.367   17.341   7.533   −0.63   +0.09   +0.113   2.357       ATOM   45   O16   MOL   4   0.208   16.470   6.439   −0.25   −0.33   −0.537   2.357       ATOM   46   H16   MOL   4   0.925   15.732   6.480   −0.11   +0.03   +0.424   2.357       TER       ENDMDL                     MODEL   82       USER   Run = 82       USER   Cluster Rank = 5       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 1.930 A       USER       USER   Estimated Free Energy of Binding = −10.21 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +3.29e−08 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −14.04 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −14.57 kcal/mol       USER   (2) Final Internal Energy of Ligand = +0.53 kcal/mol       USER   (3) Torsional Free Energy = +4.36 kcal/mol       USER       USER       USER   DPF = gglc.dpf       USER   NEWDPF move gglc.pdbq       USER   NEWDPF about 1.374000 18.170000 13.289000       USER   NEWDPF tran0 0.193903 17.421421 13.547938       USER   NEWDPF quat0 −0.008747 −0.059915 −0.998165 18.282000       USER   NEWDPF ndihe 14       USER   NEWDPF dihe0 13.49 37.08 −171.27 −65.94 93.80 −171.40 161.25 −47.65 −75.60           −32.21 −150.60 163.10 54.42 −74.79       USER                                                             USER               Rank   x   y   z   vdW   Elec   q   RMS       ATOM   1   N1   MOL   5   −0.543   19.314   7.520   −0.34   −0.20   −0.211   1.930       ATOM   2   C8   MOL   5   0.567   20.127   7.324   −0.46   +0.00   +0.000   1.930       ATOM   3   C6   MOL   5   0.486   21.367   6.818   −0.34   +0.00   +0.000   1.930       ATOM   4   C5   MOL   5   −0.788   21.886   6.426   −0.70   +0.30   +0.396   1.930       ATOM   5   O11   MOL   5   −1.026   22.998   5.954   −0.13   −0.31   −0.396   1.930       ATOM   6   N3   MOL   5   −1.859   21.018   6.638   −0.51   −0.34   −0.440   1.930       ATOM   7   H3   MOL   5   −2.794   21.362   6.379   −0.04   +0.24   +0.440   1.930       ATOM   8   C2   MOL   5   −1.787   19.752   7.159   −0.74   +0.42   +0.396   1.930       ATOM   9   O10   MOL   5   −2.789   19.051   7.308   −0.50   −0.63   −0.396   1.930       ATOM   10   C12   MOL   5   −0.396   17.972   8.101   −0.60   +0.30   +0.324   1.930       ATOM   11   O22   MOL   5   0.093   18.160   9.424   −0.05   −0.22   −0.227   1.930       ATOM   12   C20   MOL   5   0.751   16.943   9.869   −0.56   +0.10   +0.113   1.930       ATOM   13   C25   MOL   5   2.049   17.322   10.584   −0.51   +0.13   +0.113   1.930       ATOM   14   O28   MOL   5   1.755   18.368   11.490   +0.00   −0.43   −0.368   1.930       ATOM   15   P29   MOL   5   2.594   19.577   12.057   −0.43   +1.20   +1.019   1.930       ATOM   16   O30   MOL   5   3.351   20.177   10.923   −0.11   −0.38   −0.255   1.930       ATOM   17   O31   MOL   5   1.682   20.462   12.849   +0.09   −0.28   −0.255   1.930       ATOM   18   O32   MOL   5   3.572   18.683   12.946   +0.09   −0.60   −0.510   1.930       ATOM   19   P33   MOL   5   4.346   18.944   14.321   −0.27   +0.99   +1.019   1.930       ATOM   20   O35   MOL   5   3.734   20.229   14.747   +0.08   −0.21   −0.255   1.930       ATOM   21   O36   MOL   5   5.821   18.809   14.233   +0.07   −0.26   −0.255   1.930       ATOM   22   O34   MOL   5   3.893   17.724   15.284   +0.12   −0.33   −0.368   1.930       ATOM   23   C37   MOL   5   2.319   18.670   17.263   −0.09   +0.09   +0.227   1.930       ATOM   24   O39   MOL   5   1.548   19.095   16.370   +0.08   −0.09   −0.227   1.930       ATOM   25   C40   MOL   5   0.732   18.239   15.540   −0.49   +0.10   +0.113   1.930       ATOM   26   C50   MOL   5   −0.259   19.188   14.891   −0.60   +0.13   +0.113   1.930       ATOM   27   O61   MOL   5   −0.745   18.670   13.704   −0.40   −1.04   −0.537   1.930       ATOM   28   H61   MOL   5   −1.303   19.351   13.296   +0.04   +0.90   +0.424   1.930       ATOM   29   C41   MOL   5   0.104   17.183   16.433   −0.62   +0.10   +0.113   1.930       ATOM   30   O48   MOL   5   −0.600   16.231   15.673   −0.17   −0.65   −0.537   1.930       ATOM   31   H48   MOL   5   −1.460   16.565   15.464   +0.02   +0.63   +0.424   1.930       ATOM   32   C42   MOL   5   1.196   16.436   17.179   −0.56   +0.09   +0.113   1.930       ATOM   33   O46   MOL   5   0.659   15.469   18.029   −0.30   −0.61   −0.537   1.930       ATOM   34   H46   MOL   5   0.015   15.900   18.578   +0.03   +0.42   +0.424   1.930       ATOM   35   C43   MOL   5   1.997   17.415   18.036   −0.45   +0.14   +0.211   1.930       ATOM   36   N51   MOL   5   3.169   16.816   18.604   −0.30   −0.59   −0.650   1.930       ATOM   37   H51   MOL   5   3.777   16.251   17.994   +0.07   +0.40   +0.440   1.930       ATOM   38   C53   MOL   5   3.514   16.959   19.909   −0.60   +0.48   +0.396   1.930       ATOM   39   O54   MOL   5   2.960   17.712   20.660   −0.42   −0.71   −0.396   1.930       ATOM   40   C55   MOL   5   4.647   16.064   20.357   −0.61   +0.00   +0.000   1.930       ATOM   41   C18   MOL   5   0.985   16.119   8.602   −0.50   +0.07   +0.113   1.930       ATOM   42   O23   MOL   5   0.001   15.086   8.511   −0.37   −0.26   −0.537   1.930       ATOM   43   H23   MOL   5   0.047   14.650   7.578   −0.34   −0.05   +0.424   1.930       ATOM   44   C14   MOL   5   0.700   17.118   7.457   −0.65   +0.08   +0.113   1.930       ATOM   45   O16   MOL   5   0.195   16.431   6.336   −0.26   −0.33   −0.537   1.930       ATOM   46   H16   MOL   5   0.609   15.489   6.295   −0.08   +0.04   +0.424   1.930       TER       ENDMDL                     MODEL   67       USER   Run = 67       USER   Cluster Rank = 6       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 2.315 A       USER       USER   Estimated Free Energy of Binding = −10.51 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +1.98e−08 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −14.02 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −14.87 kcal/mol       USER   (2) Final Internal Energy of Ligand = +0.85 kcal/mol       USER   (3) Torsional Free Energy = +4.36 kcal/mol       USER       USER       USER   DPF = gglc.dpf       USER   NEWDPF move gglc.pdbq       USER   NEWDPF about 1.374000 18.170000 13.289000       USER   NEWDPF tran0 −1.841907 18.296664 12.801292       USER   NEWDPF quat0 0.212135 0.883799 0.417012 −24.189452       USER   NEWDPF ndihe 14       USER   NEWDPF dihe0 −173.02 −25.87 34.48 −36.19 −123.99 17.62 157.83 −14.42 −143.56           164.52 86.74 123.61 90.14 176.84       USER                                                             USER               Rank   x   y   z   vdW   Elec   q   RMS       ATOM   1   N1   MOL   6   −0.712   19.333   6.628   −0.37   −0.19   −0.211   2.315       ATOM   2   C8   MOL   6   0.302   20.283   6.665   −0.54   +0.00   +0.000   2.315       ATOM   3   C6   MOL   6   0.258   21.427   5.965   −0.56   +0.00   +0.000   2.315       ATOM   4   C5   MOL   6   −0.858   21.689   5.111   −0.58   +0.23   +0.396   2.315       ATOM   5   O11   MOL   6   −1.045   22.686   4.414   −0.11   −0.24   −0.396   2.315       ATOM   6   N3   MOL   6   −1.834   20.693   5.110   −0.42   −0.20   −0.440   2.315       ATOM   7   H3   MOL   6   −2.660   20.852   4.516   −0.26   −0.19   +0.440   2.315       ATOM   8   C2   MOL   6   −1.802   19.523   5.825   −0.76   +0.38   +0.396   2.315       ATOM   9   O10   MOL   6   −2.712   18.695   5.760   −0.43   −0.70   −0.396   2.315       ATOM   10   C12   MOL   6   −0.621   18.108   7.435   −0.63   +0.31   +0.324   2.315       ATOM   11   O22   MOL   6   −0.630   18.524   8.796   −0.06   −0.22   −0.227   2.315       ATOM   12   C20   MOL   6   −0.030   17.487   9.618   −0.63   +0.10   +0.113   2.315       ATOM   13   C25   MOL   6   0.901   18.148   10.636   −0.51   +0.12   +0.113   2.315       ATOM   14   O28   MOL   6   1.913   18.829   9.920   +0.00   −0.42   −0.368   2.315       ATOM   15   P29   MOL   6   3.473   18.631   9.796   −0.56   +1.60   +1.019   2.315       ATOM   16   O30   MOL   6   3.839   17.411   10.571   −0.54   −0.50   −0.255   2.315       ATOM   17   O31   MOL   6   3.848   18.691   8.348   −0.26   −0.41   −0.255   2.315       ATOM   18   O32   MOL   6   3.862   19.935   10.629   −0.25   −0.87   −0.510   2.315       ATOM   19   P33   MOL   6   4.085   20.212   12.188   −0.53   +1.36   +1.019   2.315       ATOM   20   O35   MOL   6   3.763   21.659   12.265   −0.31   −0.33   −0.255   2.315       ATOM   21   O36   MOL   6   5.369   19.699   12.727   −0.08   −0.31   −0.255   2.315       ATOM   22   O34   MOL   6   2.958   19.314   12.928   +0.07   −0.41   −0.368   2.315       ATOM   23   C37   MOL   6   3.118   19.684   15.597   −0.27   +0.17   +0.227   2.315       ATOM   24   O39   MOL   6   2.275   20.602   15.464   +0.05   −0.16   −0.227   2.315       ATOM   25   C40   MOL   6   0.885   20.374   15.141   −0.51   +0.08   +0.113   2.315       ATOM   26   C50   MOL   6   0.214   21.702   15.437   −0.64   +0.07   +0.113   2.315       ATOM   27   O61   MOL   6   1.031   22.518   16.199   −0.10   −0.29   −0.537   2.315       ATOM   28   H61   MOL   6   1.847   22.026   16.380   +0.07   +0.23   +0.424   2.315       ATOM   29   C41   MOL   6   0.392   19.214   15.989   −0.31   +0.05   +0.113   2.315       ATOM   30   O48   MOL   6   −0.919   18.847   15.633   +0.01   −0.48   −0.537   2.315       ATOM   31   H48   MOL   6   −1.390   18.570   16.405   +0.07   +0.23   +0.424   2.315       ATOM   32   C42   MOL   6   1.273   18.001   15.749   −0.43   +0.09   +0.113   2.315       ATOM   33   O46   MOL   6   0.867   16.917   16.528   −0.06   −0.44   −0.537   2.315       ATOM   34   H46   MOL   6   1.124   16.126   16.071   +0.06   +0.39   +0.424   2.315       ATOM   35   C43   MOL   6   2.717   18.329   16.127   −0.29   +0.15   +0.211   2.315       ATOM   36   N51   MOL   6   3.635   17.302   15.732   −0.18   −0.56   −0.650   2.315       ATOM   37   H51   MOL   6   3.530   16.882   14.798   +0.09   +0.40   +0.440   2.315       ATOM   38   C53   MOL   6   4.637   16.858   16.534   −0.40   +0.36   +0.396   2.315       ATOM   39   O54   MOL   6   4.934   17.380   17.571   +0.02   −0.38   −0.396   2.315       ATOM   40   C55   MOL   6   5.340   15.619   16.025   −0.45   +0.00   +0.000   2.315       ATOM   41   C18   MOL   6   0.708   16.569   8.642   −0.67   +0.08   +0.113   2.315       ATOM   42   O23   MOL   6   −0.068   15.389   8.413   −0.32   −0.28   −0.537   2.315       ATOM   43   H23   MOL   6   0.540   14.648   8.030   −0.28   −0.11   +0.424   2.315       ATOM   44   C14   MOL   6   0.715   17.370   7.319   −0.63   +0.09   +0.113   2.315       ATOM   45   O16   MOL   6   0.696   16.485   6.224   −0.23   −0.31   −0.537   2.315       ATOM   46   H16   MOL   6   −0.218   16.541   5.752   +0.03   +0.32   +0.424   2.315       TER       ENDMDL                     MODEL   55       USER   Run = 55       USER   Cluster Rank = 7       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 2.537 A       USER       USER   Estimated Free Energy of Binding = −10.49 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +2.06e−08 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −13.98 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −14.84 kcal/mol       USER   (2) Final Internal Energy of Ligand = +0.86 kcal/mol       USER   (3) Torsional Free Energy = +4.36 kcal/mol       USER       USER       USER   DPF = gglc.dpf       USER   NEWDPF move gglc.pdbq       USER   NEWDPF about 1.374000 18.170000 13.289000       USER   NEWDPF tran0 −0.652910 18.021718 13.498063       USER   NEWDPF quat0 −0.275211 −0.299395 −0.913576 22.617879       USER   NEWDPF ndihe 14       USER   NEWDPF dihe0 30.21 5.52 45.90 −49.02 −170.17 90.62 173.88 55.56 −57.61           176.17 93.35 −123.78 −37.83 160.53       USER                                                             USER               Rank   x   y   z   vdW   Elec   q   RMS       ATOM   1   N1   MOL   7   −0.826   19.201   7.250   −0.37   −0.20   −0.211   2.537       ATOM   2   C8   MOL   7   0.333   19.942   7.053   −0.52   +0.00   +0.000   2.537       ATOM   3   C6   MOL   7   0.352   21.114   6.401   −0.54   +0.00   +0.000   2.537       ATOM   4   C5   MOL   7   −0.860   21.631   5.846   −0.69   +0.27   +0.396   2.537       ATOM   5   O11   MOL   7   −1.007   22.686   5.229   −0.15   −0.27   −0.396   2.537       ATOM   6   N3   MOL   7   −1.985   20.836   6.069   −0.53   −0.30   −0.440   2.537       ATOM   7   H3   MOL   7   −2.880   21.183   5.694   −0.24   +0.08   +0.440   2.537       ATOM   8   C2   MOL   7   −2.015   19.640   6.738   −0.80   +0.43   +0.396   2.537       ATOM   9   O10   MOL   7   −3.059   19.002   6.884   −0.46   −0.80   −0.396   2.537       ATOM   10   C12   MOL   7   −0.789   17.935   7.994   −0.63   +0.31   +0.324   2.537       ATOM   11   O22   MOL   7   −0.396   18.262   9.322   −0.07   −0.22   −0.227   2.537       ATOM   12   C20   MOL   7   0.165   17.082   9.960   −0.56   +0.10   +0.113   2.537       ATOM   13   C25   MOL   7   1.420   17.495   10.730   −0.45   +0.12   +0.113   2.537       ATOM   14   O28   MOL   7   2.470   17.655   9.796   −0.06   −0.46   −0.368   2.537       ATOM   15   P29   MOL   7   3.355   18.886   9.362   −0.51   +1.58   +1.019   2.537       ATOM   16   O30   MOL   7   4.767   18.583   9.733   −0.49   −0.54   −0.255   2.537       ATOM   17   O31   MOL   7   3.051   19.214   7.934   −0.05   −0.33   −0.255   2.537       ATOM   18   O32   MOL   7   2.728   19.906   10.417   −0.02   −0.68   −0.510   2.537       ATOM   19   P33   MOL   7   3.162   20.365   11.887   −0.44   +1.28   +1.019   2.537       ATOM   20   O35   MOL   7   1.837   20.480   12.547   +0.18   −0.28   −0.255   2.537       ATOM   21   O36   MOL   7   4.119   21.499   11.921   −0.20   −0.43   −0.255   2.537       ATOM   22   O34   MOL   7   4.010   19.115   12.471   +0.04   −0.47   −0.368   2.537       ATOM   23   C37   MOL   7   2.364   17.470   13.841   −0.14   +0.23   +0.227   2.537       ATOM   24   O39   MOL   7   3.244   16.584   13.725   +0.08   −0.21   −0.227   2.537       ATOM   25   C40   MOL   7   4.508   16.613   14.424   −0.37   +0.12   +0.113   2.537       ATOM   26   C50   MOL   7   5.057   15.208   14.254   −0.60   +0.11   +0.113   2.537       ATOM   27   O61   MOL   7   5.184   14.879   12.916   −0.39   −0.67   −0.537   2.537       ATOM   28   H61   MOL   7   5.190   13.911   12.854   −0.24   +0.10   +0.424   2.537       ATOM   29   C41   MOL   7   4.237   17.015   15.864   −0.34   +0.10   +0.113   2.537       ATOM   30   O48   MOL   7   5.438   17.194   16.575   +0.08   −0.52   −0.537   2.537       ATOM   31   H48   MOL   7   5.509   16.531   17.246   +0.07   +0.41   +0.424   2.537       ATOM   32   C42   MOL   7   3.505   18.345   15.888   −0.25   +0.09   +0.113   2.537       ATOM   33   O46   MOL   7   3.216   18.741   17.195   +0.10   −0.35   −0.537   2.537       ATOM   34   H46   MOL   7   2.993   19.663   17.170   +0.07   +0.21   +0.424   2.537       ATOM   35   C43   MOL   7   2.179   18.218   15.138   −0.33   +0.19   +0.211   2.537       ATOM   36   N51   MOL   7   1.535   19.484   14.943   −0.22   −0.54   −0.650   2.537       ATOM   37   H51   MOL   7   2.036   20.215   14.420   +0.10   +0.39   +0.440   2.537       ATOM   38   C53   MOL   7   0.294   19.762   15.417   −0.54   +0.27   +0.396   2.537       ATOM   39   O54   MOL   7   −0.427   18.938   15.906   −0.15   −0.26   −0.396   2.537       ATOM   40   C55   MOL   7   −0.104   21.217   15.309   −0.68   +0.00   +0.000   2.537       ATOM   41   C18   MOL   7   0.457   16.104   8.821   −0.72   +0.08   +0.113   2.537       ATOM   42   O23   MOL   7   −0.566   15.106   8.770   −0.37   −0.37   −0.537   2.537       ATOM   43   H23   MOL   7   −0.313   14.390   8.072   −0.33   +0.17   +0.424   2.537       ATOM   44   C14   MOL   7   0.310   16.968   7.547   −0.68   +0.08   +0.113   2.537       ATOM   45   O16   MOL   7   −0.139   16.171   6.477   −0.28   −0.32   −0.537   2.537       ATOM   46   H16   MOL   7   −1.080   15.809   6.689   +0.02   +0.30   +0.424   2.537       TER       ENDMDL                     MODEL   72       USER   Run = 72       USER   Cluster Rank = 8       USER   Number of conformations in this cluster = 2       USER       USER   RMSD from reference structure = 2.922 A       USER       USER   Estimated Free Energy of Binding = −10.64 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +1.59e−08 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −13.86 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −15.00 kcal/mol       USER   (2) Final Internal Energy of Ligand = +1.14 kcal/mol       USER   (3) Torsional Free Energy = +4.36 kcal/mol       USER       USER       USER   DPF = gglc.dpf       USER   NEWDPF move gglc.pdbq       USER   NEWDPF about 1.374000 18.170000 13.289000       USER   NEWDPF tran0 −1.524094 17.653868 12.293702       USER   NEWDPF quat0 0.070250 −0.728192 −0.681763 22.721636       USER   NEWDPF ndihe 14       USER   NEWDPF dihe0 100.39 −38.45 −111.32 30.63 106.78 127.39 175.81 93.21 −143.01           31.02 122.18 −164.69 17.90 153.28       USER                                                             USER               Rank   x   y   z   vdW   Elec   q   RMS       ATOM   1   N1   MOL   8   −0.707   19.470   6.253   −0.37   −0.19   −0.211   2.922       ATOM   2   C8   MOL   8   0.378   20.334   6.344   −0.54   +0.00   +0.000   2.922       ATOM   3   C6   MOL   8   0.380   21.565   5.811   −0.55   +0.00   +0.000   2.922       ATOM   4   C8   MOL   8   −0.764   22.020   5.084   −0.61   +0.24   +0.396   2.922       ATOM   5   O11   MOL   8   −0.916   23.116   4.545   −0.10   −0.28   −0.396   2.922       ATOM   6   N3   MOL   8   −1.814   21.103   5.020   −0.37   −0.16   −0.440   2.922       ATOM   7   H3   MOL   8   −2.660   21.401   4.514   −0.23   −0.30   +0.440   2.922       ATOM   8   C2   MOL   8   −1.827   19.845   5.565   −0.74   +0.32   +0.396   2.922       ATOM   9   O10   MOL   8   −2.801   19.099   5.454   −0.41   −0.56   −0.396   2.922       ATOM   10   C12   MOL   8   −0.661   18.140   6.877   −0.66   +0.30   +0.324   2.922       ATOM   11   O22   MOL   8   −0.552   18.360   8.279   −0.04   −0.22   −0.227   2.922       ATOM   12   C20   MOL   8   0.016   17.179   8.906   −0.65   +0.10   +0.113   2.922       ATOM   13   C25   MOL   8   1.057   17.624   9.934   −0.55   +0.11   +0.113   2.922       ATOM   14   O28   MOL   8   2.282   17.820   9.253   −0.03   −0.43   −0.368   2.922       ATOM   15   P29   MOL   8   3.685   18.393   9.691   −0.56   +1.70   +1.019   2.922       ATOM   16   O30   MOL   8   4.366   17.350   10.509   −0.66   −0.61   −0.255   2.922       ATOM   17   O31   MOL   8   4.388   18.914   8.477   −0.32   −0.52   −0.255   2.922       ATOM   18   O32   MOL   8   3.097   19.529   10.646   −0.07   −0.71   −0.510   2.922       ATOM   19   P33   MOL   8   3.309   19.875   12.193   −0.50   +1.24   +1.019   2.922       ATOM   20   O35   MOL   8   4.685   20.434   12.169   −0.39   −0.38   −0.255   2.922       ATOM   21   O36   MOL   8   2.965   18.771   13.124   +0.09   −0.28   −0.255   2.922       ATOM   22   O34   MOL   8   2.209   21.019   12.511   +0.09   −0.40   −0.368   2.922       ATOM   23   C37   MOL   8   2.454   21.818   15.078   −0.22   +0.21   +0.227   2.922       ATOM   24   O39   MOL   8   1.288   22.272   14.990   −0.04   −0.21   −0.227   2.922       ATOM   25   C40   MOL   8   0.108   21.441   14.905   −0.70   +0.09   +0.113   2.922       ATOM   26   C50   MOL   8   −1.038   22.399   15.174   −0.89   +0.11   +0.113   2.922       ATOM   27   O61   MOL   8   −1.571   22.886   13.993   −0.40   −0.71   −0.537   2.922       ATOM   28   H61   MOL   8   −1.064   23.676   13.750   +0.00   +0.61   +0.424   2.922       ATOM   29   C41   MOL   8   0.250   20.323   15.924   +0.00   +0.03   +0.113   2.922       ATOM   30   O48   MOL   8   −0.802   19.396   15.808   −0.08   −0.36   −0.537   2.922       ATOM   31   H48   MOL   8   −0.901   18.926   16.623   +0.04   +0.13   +0.424   2.922       ATOM   32   C42   MOL   8   1.540   19.565   15.667   −0.37   +0.07   +0.113   2.922       ATOM   33   O46   MOL   8   1.720   18.540   16.597   +0.06   −0.25   −0.537   2.922       ATOM   34   H46   MOL   8   0.928   18.488   17.118   −0.06   +0.02   +0.424   2.922       ATOM   35   C43   MOL   8   2.731   20.516   15.788   −0.34   +0.14   +0.211   2.922       ATOM   36   N51   MOL   8   3.959   19.917   15.356   −0.15   −0.52   −0.650   2.922       ATOM   37   H51   MOL   8   4.035   19.602   14.378   +0.10   +0.40   +0.440   2.922       ATOM   38   C53   MOL   8   5.026   19.745   16.176   −0.29   +0.34   +0.396   2.922       ATOM   39   O54   MOL   8   5.092   20.207   17.280   +0.09   −0.35   −0.396   2.922       ATOM   40   C55   MOL   8   6.129   18.889   15.595   −0.37   +0.00   +0.000   2.922       ATOM   41   C18   MOL   8   0.616   16.359   7.763   −0.58   +0.06   +0.113   2.922       ATOM   42   O23   MOL   8   −0.261   15.279   7.433   −0.13   −0.16   −0.537   2.922       ATOM   43   H23   MOL   8   0.027   14.433   7.947   −0.39   +0.07   +0.424   2.922       ATOM   44   C14   MOL   8   0.603   17.336   6.565   −0.68   +0.09   +0.113   2.922       ATOM   45   O16   MOL   8   0.447   16.618   5.363   −0.02   −0.41   −0.537   2.922       ATOM   46   H16   MOL   8   0.699   15.631   5.517   −0.01   +0.19   +0.424   2.922       TER       ENDMDL                     MODEL   97       USER   Run = 97       USER   Cluster Rank = 8       USER   Number of conformations in this cluster = 2       USER       USER   RMSD from reference structure = 2.881 A       USER       USER   Estimated Free Energy of Binding = −7.70 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +2.29e−06 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −9.87 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −12.05 kcal/mol       USER   (2) Final Internal Energy of Ligand = +2.18 kcal/mol       USER   (3) Torsional Free Energy = +4.36 kcal/mol       USER       USER       USER   DPF = gglc.dpf       USER   NEWDPF move gglc.pdbq       USER   NEWDPF about 1.374000 18.170000 13.289000       USER   NEWDPF tran0 −3.090057 16.985686 11.648671       USER   NEWDPF quat0 −0.328188 0.860514 0.389626 −36.276032       USER   NEWDPF ndihe 14       USER   NEWDPF dihe0 157.96 59.07 −104.02 −174.50 9.03 58.34 −174.77 106.42 −160.68           50.24 137.09 124.83 61.90 165.61       USER                                                             USER               Rank   x   y   z   vdW   Elec   q   RMS       ATOM   1   N1   MOL   8   −0.775   19.649   6.357   −0.38   −0.19   −0.211   2.881       ATOM   2   C8   MOL   8   0.193   20.513   6.855   −0.54   +0.00   +0.000   2.881       ATOM   3   C6   MOL   8   0.268   21.807   6.508   −0.56   +0.00   +0.000   2.881       ATOM   4   C5   MOL   8   −0.661   22.337   5.559   −0.67   +0.28   +0.396   2.881       ATOM   5   O11   MOL   8   −0.724   23.495   5.146   −0.04   −0.33   −0.396   2.881       ATOM   6   N3   MOL   8   −1.599   21.417   5.089   −0.41   −0.19   −0.440   2.881       ATOM   7   H3   MOL   8   −2.292   21.766   4.413   −0.21   −0.08   +0.440   2.881       ATOM   8   C2   MOL   8   −1.687   20.095   5.441   −0.69   +0.28   +0.396   2.881       ATOM   9   O10   MOL   8   −2.550   19.353   4.970   −0.26   −0.36   −0.396   2.881       ATOM   10   C12   MOL   8   −0.823   18.246   6.792   −0.67   +0.31   +0.324   2.881       ATOM   11   O22   MOL   8   −1.110   18.269   8.185   −0.07   −0.23   −0.227   2.881       ATOM   12   C20   MOL   8   −0.666   17.022   8.786   −0.65   +0.10   +0.113   2.881       ATOM   13   C25   MOL   8   0.031   17.340   10.110   −0.57   +0.10   +0.113   2.881       ATOM   14   O28   MOL   8   1.283   17.926   9.811   −0.02   −0.38   −0.368   2.881       ATOM   15   P29   MOL   8   2.713   17.820   10.468   −0.52   +1.35   +1.019   2.881       ATOM   16   O30   MOL   8   2.640   16.800   11.552   −0.10   −0.29   −0.255   2.881       ATOM   17   O31   MOL   8   3.725   17.630   9.381   −0.13   −0.48   −0.255   2.881       ATOM   18   O32   MOL   8   2.701   19.283   11.103   +0.00   −0.65   −0.510   2.881       ATOM   19   P33   MOL   8   3.167   19.865   12.519   −0.47   +1.17   +1.019   2.881       ATOM   20   O35   MOL   8   4.566   20.260   12.213   −0.37   −0.36   −0.255   2.881       ATOM   21   O36   MOL   8   2.872   18.982   13.675   −0.10   −0.26   −0.255   2.881       ATOM   22   O34   MOL   8   2.225   21.160   12.759   +0.01   −0.39   −0.368   2.881       ATOM   23   C37   MOL   8   2.344   21.895   15.354   −0.31   +0.20   +0.227   2.881       ATOM   24   O39   MOL   8   1.152   22.268   15.245   −0.07   −0.19   −0.227   2.881       ATOM   25   C40   MOL   8   0.036   21.361   15.103   −0.69   +0.08   +0.113   2.881       ATOM   26   C50   MOL   8   −1.181   22.228   15.366   −0.76   +0.10   +0.113   2.881       ATOM   27   O61   MOL   8   −0.922   23.557   15.078   −0.29   −0.71   −0.537   2.881       ATOM   28   H61   MOL   8   0.021   23.711   15.243   +0.04   +0.52   +0.424   2.881       ATOM   29   C41   MOL   8   0.228   20.225   16.092   +0.35   +0.02   +0.113   2.881       ATOM   30   O48   MOL   8   −0.752   19.231   15.919   −0.10   −0.33   −0.537   2.881       ATOM   31   H48   MOL   8   −1.610   19.606   16.055   +0.11   +0.20   +0.424   2.881       ATOM   32   C42   MOL   8   1.576   19.566   15.851   −0.33   +0.06   +0.113   2.881       ATOM   33   O46   MOL   8   1.802   18.528   16.756   +0.08   −0.23   −0.537   2.881       ATOM   34   H46   MOL   8   0.972   18.328   17.171   −0.06   +0.06   +0.424   2.881       ATOM   35   C43   MOL   8   2.692   20.593   16.033   −0.34   +0.13   +0.211   2.881       ATOM   36   N51   MOL   8   3.971   20.094   15.620   −0.15   −0.51   −0.650   2.881       ATOM   37   H51   MOL   8   4.142   19.955   14.614   +0.08   +0.37   +0.440   2.881       ATOM   38   C53   MOL   8   4.966   19.796   16.493   −0.29   +0.34   +0.396   2.881       ATOM   39   O54   MOL   8   4.921   20.061   17.662   +0.10   −0.35   −0.396   2.881       ATOM   40   C55   MOL   8   6.140   19.069   15.877   −0.38   +0.00   +0.000   2.881       ATOM   41   C18   MOL   8   0.268   16.384   7.757   −0.69   +0.07   +0.113   2.881       ATOM   42   O23   MOL   8   −0.424   15.344   7.060   +0.04   −0.18   −0.537   2.881       ATOM   43   H23   MOL   8   −1.237   15.743   6.568   +0.03   +0.30   +0.424   2.881       ATOM   44   C14   MOL   8   0.523   17.519   6.739   −0.65   +0.09   +0.113   2.881       ATOM   45   O16   MOL   8   0.739   16.974   5.458   +0.01   −0.43   −0.537   2.881       ATOM   46   H16   MOL   8   1.693   17.203   5.144   +0.05   +0.37   +0.424   2.881       TER       ENDMDL                     MODEL   90       USER   Run = 90       USER   Cluster Rank = 9       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 1.901 A       USER       USER   Estimated Free Energy of Binding = −9.53 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +1.04e−07 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −13.83 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −13.88 kcal/mol       USER   (2) Final Internal Energy of Ligand = +0.05 kcal/mol       USER   (3) Torsional Free Energy = +4.36 kcal/mol       USER       USER       USER   DPF = gglc.dpf       USER   NEWDPF move gglc.pdbq       USER   NEWDPF about 1.374000 18.170000 13.289000       USER   NEWDPF tran0 1.490671 19.819369 12.866707       USER   NEWDPF quat0 0.663104 −0.361566 0.655410 −29.208596       USER   NEWDPF ndihe 14       USER   NEWDPF dihe0 93.86 −175.64 −14.28 −163.19 170.56 163.57 −174.24 −57.45           22.38 36.00 58.92 76.86 53.61 −7.32       USER                                                             USER               Rank   x   y   z   vdW   Elec   q   RMS       ATOM   1   N1   MOL   9   −0.755   19.943   6.917   −0.38   −0.19   −0.211   1.901       ATOM   2   C8   MOL   9   0.258   20.599   6.228   −0.55   +0.00   +0.000   1.901       ATOM   3   C6   MOL   9   0.035   21.644   5.417   −0.54   +0.00   +0.000   1.901       ATOM   4   C5   MOL   9   −1.303   22.103   5.211   −0.68   +0.22   +0.396   1.901       ATOM   5   O11   MOL   9   −1.667   23.045   4.508   −0.10   −0.24   −0.396   1.901       ATOM   6   N3   MOL   9   −2.274   21.398   5.922   −0.51   −0.21   −0.440   1.901       ATOM   7   H3   MOL   9   −3.250   21.708   5.809   −0.26   +0.00   +0.440   1.901       ATOM   8   C2   MOL   9   −2.056   20.332   6.757   −0.80   +0.37   +0.396   1.901       ATOM   9   O10   MOL   9   −2.979   19.765   7.343   −0.41   −0.54   −0.396   1.901       ATOM   10   C12   MOL   9   −0.448   18.818   7.811   −0.57   +0.31   +0.324   1.901       ATOM   11   O22   MOL   9   0.353   19.348   8.861   +0.05   −0.23   −0.227   1.901       ATOM   12   C20   MOL   9   1.119   18.273   9.469   −0.52   +0.11   +0.113   1.901       ATOM   13   C25   MOL   9   2.548   18.764   9.704   −0.52   +0.14   +0.113   1.901       ATOM   14   O28   MOL   9   2.768   18.808   11.101   +0.01   −0.47   −0.368   1.901       ATOM   15   P29   MOL   9   3.685   19.697   12.025   −0.51   +1.33   +1.019   1.901       ATOM   16   O30   MOL   9   5.016   19.816   11.365   −0.41   −0.44   −0.255   1.901       ATOM   17   O31   MOL   9   2.946   20.954   12.364   −0.11   −0.29   −0.255   1.901       ATOM   18   O32   MOL   9   3.769   18.644   13.221   +0.10   −0.59   −0.510   1.901       ATOM   19   P33   MOL   9   4.311   17.142   13.319   −0.23   +1.53   +1.019   1.901       ATOM   20   O35   MOL   9   5.776   17.377   13.379   −0.22   −0.40   −0.255   1.901       ATOM   21   O36   MOL   9   3.740   16.214   12.311   −0.37   −0.46   −0.255   1.901       ATOM   22   O34   MOL   9   3.740   16.593   14.732   +0.06   −0.34   −0.368   1.901       ATOM   23   C37   MOL   9   2.782   18.658   16.183   −0.27   +0.16   +0.227   1.901       ATOM   24   O39   MOL   9   2.159   19.018   15.157   +0.09   −0.19   −0.227   1.901       ATOM   25   C40   MOL   9   1.024   18.305   14.615   −0.33   +0.14   +0.113   1.901       ATOM   26   C50   MOL   9   0.409   19.282   13.630   −0.50   +0.15   +0.113   1.901       ATOM   27   O61   MOL   9   0.174   18.678   12.407   −0.05   −0.83   −0.537   1.901       ATOM   28   H61   MOL   9   0.942   18.856   11.842   +0.06   +0.52   +0.424   1.901       ATOM   29   C41   MOL   9   0.118   17.922   15.773   −0.58   +0.10   +0.113   1.901       ATOM   30   O48   MOL   9   −0.944   17.108   15.337   +0.05   −0.73   −0.537   1.901       ATOM   31   H48   MOL   9   −0.602   16.284   15.022   −0.20   +0.58   +0.424   1.901       ATOM   32   C42   MOL   9   0.908   17.114   16.788   −0.54   +0.08   +0.113   1.901       ATOM   33   O46   MOL   9   0.116   16.760   17.881   −0.17   −0.41   −0.537   1.901       ATOM   34   H46   MOL   9   −0.107   15.843   17.785   +0.05   +0.49   +0.424   1.901       ATOM   35   C43   MOL   9   2.077   17.948   17.313   −0.33   +0.11   +0.211   1.901       ATOM   36   N51   MOL   9   2.982   17.180   18.116   −0.27   −0.53   −0.650   1.901       ATOM   37   H51   MOL   9   3.581   16.483   17.651   +0.08   +0.38   +0.440   1.901       ATOM   38   C53   MOL   9   3.086   17.329   19.460   −0.54   +0.44   +0.396   1.901       ATOM   39   O54   MOL   9   2.547   18.208   20.072   −0.46   −0.59   −0.396   1.901       ATOM   40   C55   MOL   9   3.922   16.270   20.144   −0.60   +0.00   +0.000   1.901       ATOM   41   C18   MOL   9   1.042   17.108   8.481   −0.59   +0.09   +0.113   1.901       ATOM   42   O23   MOL   9   0.081   16.153   8.939   −0.20   −0.39   −0.537   1.901       ATOM   43   H23   MOL   9   −0.869   16.537   8.819   +0.06   +0.37   +0.424   1.901       ATOM   44   C14   MOL   9   0.465   17.752   7.199   −0.60   +0.09   +0.113   1.901       ATOM   45   O16   MOL   9   −0.294   16.804   6.486   −0.23   −0.41   −0.537   1.901       ATOM   46   H16   MOL   9   −0.896   16.283   7.141   +0.04   +0.34   +0.424   1.901       TER       ENDMDL                     MODEL   66       USER   Run = 66       USER   Cluster Rank = 10       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 2.182 A       USER       USER   Estimated Free Energy of Binding = −9.79 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +6.72e−08 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −13.67 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −14.14 kcal/mol       USER   (2) Final Internal Energy of Ligand = +0.48 kcal/mol       USER   (3) Torsional Free Energy = +4.36 kcal/mol       USER       USER       USER   DPF = gglc.dpf       USER   NEWDPF move gglc.pdbq       USER   NEWDPF about 1.374000 18.170000 13.289000       USER   NEWDPF tran0 −0.939938 19.145584 13.627042       USER   NEWDPF quat0 0.566730 0.397973 0.721412 −23.305526       USER   NEWDPF ndihe 14       USER   NEWDPF dihe0 22.47 179.97 52.78 −60.27 −179.98 175.37 −158.71 −49.97 −114.52           −132.20 109.02 30.33 92.09 −2.77       USER                                                             USER               Rank   x   y   z   vdW   Elec   q   RMS       ATOM   1   N1   MOL   10   −1.050   19.493   7.277   −0.39   −0.21   −0.211   2.182       ATOM   2   C8   MOL   10   0.068   20.271   7.000   −0.53   +0.00   +0.000   2.182       ATOM   3   C6   MOL   10   0.031   21.348   6.201   −0.60   +0.00   +0.000   2.182       ATOM   4   C5   MOL   10   −1.198   21.713   5.567   −0.71   +0.24   +0.396   2.182       ATOM   5   O11   MOL   10   −1.393   22.668   4.816   −0.15   −0.23   −0.396   2.182       ATOM   6   N3   MOL   10   −2.278   20.887   5.877   −0.52   −0.24   −0.440   2.182       ATOM   7   H3   MOL   10   −3.184   21.126   5.448   −0.26   −0.11   +0.440   2.182       ATOM   8   C2   MOL   10   −2.252   19.788   6.696   −0.84   +0.43   +0.396   2.182       ATOM   9   O10   MOL   10   −3.259   19.111   6.910   −0.24   −0.85   −0.396   2.182       ATOM   10   C12   MOL   10   −0.954   18.338   8.180   −0.63   +0.33   +0.324   2.182       ATOM   11   O22   MOL   10   −0.609   18.858   9.459   −0.03   −0.23   −0.227   2.182       ATOM   12   C20   MOL   10   0.007   17.807   10.253   −0.57   +0.11   +0.113   2.182       ATOM   13   C25   MOL   10   1.219   18.393   10.980   −0.47   +0.13   +0.113   2.182       ATOM   14   O28   MOL   10   0.994   18.263   12.371   +0.01   −0.54   −0.368   2.182       ATOM   15   P29   MOL   10   0.740   19.303   13.528   −0.45   +1.30   +1.019   2.182       ATOM   16   O30   MOL   10   2.065   19.692   14.089   +0.07   −0.25   −0.255   2.182       ATOM   17   O31   MOL   10   −0.157   20.384   13.010   +0.10   −0.33   −0.255   2.182       ATOM   18   O32   MOL   10   0.022   18.270   14.510   −0.30   −0.85   −0.510   2.182       ATOM   19   P33   MOL   10   0.452   17.600   15.897   −0.55   +0.92   +1.019   2.182       ATOM   20   O35   MOL   10   1.125   16.367   15.416   +0.02   −0.24   −0.255   2.182       ATOM   21   O36   MOL   10   −0.635   17.517   16.904   −0.12   −0.17   −0.255   2.182       ATOM   22   O34   MOL   10   1.512   18.641   16.543   +0.06   −0.15   −0.368   2.182       ATOM   23   C37   MOL   10   3.303   17.289   18.045   −0.41   +0.19   +0.227   2.182       ATOM   24   O39   MOL   10   3.561   16.608   17.025   +0.05   −0.19   −0.227   2.182       ATOM   25   C40   MOL   10   4.264   17.124   15.872   −0.33   +0.10   +0.113   2.182       ATOM   26   C50   MOL   10   4.644   15.884   15.085   −0.42   +0.11   +0.113   2.182       ATOM   27   O61   MOL   10   4.544   16.105   13.722   −0.29   −0.71   −0.537   2.182       ATOM   28   H61   MOL   10   4.571   15.240   13.284   +0.05   +0.52   +0.424   2.182       ATOM   29   C41   MOL   10   5.443   17.942   16.371   −0.32   +0.11   +0.113   2.182       ATOM   30   O48   MOL   10   6.098   18.588   15.307   +0.08   −0.52   −0.537   2.182       ATOM   31   H48   MOL   10   5.496   19.176   14.875   +0.10   +0.39   +0.424   2.182       ATOM   32   C42   MOL   10   4.945   19.028   17.309   −0.32   +0.10   +0.113   2.182       ATOM   33   O46   MOL   10   6.001   19.790   17.809   +0.07   −0.56   −0.537   2.182       ATOM   34   H46   MOL   10   5.625   20.529   18.270   +0.09   +0.42   +0.424   2.182       ATOM   35   C43   MOL   10   4.227   18.392   18.500   −0.39   +0.20   +0.211   2.182       ATOM   36   N51   MOL   10   3.554   19.359   19.315   −0.26   −0.62   −0.650   2.182       ATOM   37   H51   MOL   10   2.594   19.631   19.063   −0.17   +0.17   +0.440   2.182       ATOM   38   C53   MOL   10   4.124   19.931   20.406   −0.52   +0.56   +0.396   2.182       ATOM   39   O54   MOL   10   5.172   19.575   20.868   −0.28   −0.72   −0.396   2.182       ATOM   40   C55   MOL   10   3.340   21.087   20.986   −0.52   +0.00   +0.000   2.182       ATOM   41   C18   MOL   10   0.381   16.709   9.256   −0.67   +0.09   +0.113   2.182       ATOM   42   O23   MOL   10   −0.580   15.652   9.322   −0.25   −0.43   −0.537   2.182       ATOM   43   H23   MOL   10   −0.374   14.955   8.591   −0.08   +0.26   +0.424   2.182       ATOM   44   C14   MOL   10   0.210   17.390   7.878   −0.62   +0.09   +0.113   2.182       ATOM   45   O16   MOL   10   −0.168   16.435   6.915   −0.24   −0.35   −0.537   2.182       ATOM   46   H16   MOL   10   −1.005   15.930   7.242   +0.03   +0.32   +0.424   2.182       TER       ENDMDL                    
     [0597]               TABLE 18                          UDPGlcNAc       CLUSTERING HISTOGRAM                                         Lowest       Mean   Num           Cluster   Docked       Docked   in   Histogram                                                             Rank   Energy   Run   Energy   Clus   5   10   15   20   25   30   35                1   −11.34   30   −11.34   1   #        2   −11.18   31   −11.18   1   #        3   −11.15   5   −11.15   1   #        4   −11.01   33   −11.01   1   #        5   −10.99   38   −10.79   2   ##        6   −10.52   3   −9.86   2   ##        7   −10.39   48   −10.39   1   #        8   −10.39   12   −10.39   1   #        9   −9.79   39   −9.79   1   #       10   −9.65   28   −9.65   1   #       11   −9.40   44   −9.40   1   #       12   −9.27   36   −9.27   1   #       13   −9.21   11   −9.21   1   #       14   −9.20   27   −9.20   1   #       15   −9.07   9   −9.07   1   #       16   −9.00   45   −9.00   1   #       17   −8.64   15   −8.64   1   #       18   −8.60   14   −8.60   1   #       19   −8.58   1   −8.58   1   #       20   −8.47   23   −8.47   1   #       21   −8.37   32   −8.37   1   #       22   −8.27   8   −8.27   1   #       23   −8.20   41   −8.20   1   #       24   −8.17   21   −8.17   1   #       25   −8.08   42   −7.14   2   ##       26   −8.06   4   −8.06   1   #       27   −8.05   29   −8.05   1   #       28   −7.94   13   −7.94   1   #       29   −7.90   16   −7.90   1   #       30   −7.81   22   −7.81   1   #       31   −7.81   17   −7.81   1   #       32   −7.75   6   −7.75   1   #       33   −7.72   49   −7.72   1   #       34   −7.72   26   −7.72   1   #       35   −7.71   47   −7.71   1   #       36   −7.38   24   −7.38   1   #       37   −7.32   34   −7.32   1   #       38   −7.09   43   −7.09   1   #       39   −6.96   25   −6.96   1   #       40   −6.68   46   −6.68   1   #       41   −6.63   19   −6.63   1   #       42   −6.58   50   −6.58   1   #       43   −6.56   7   −6.56   1   #       44   −6.55   2   −6.55   1   #       45   −6.48   35   −6.48   1   #       46   −5.82   18   −5.82   1   #       47   −5.45   10   −5.45   1   #                         Number of multi-member conformational clusters found = 3, out of 50 runs.                 RMSD TABLE                                             Sub-       Docked   Cluster   Reference   Grep       Rank   Rank   Run   Energy   RMSD   RMSD   Pattern                1   1   30   −11.34   0.00   2.63   RANKING        2   1   31   −11.18   0.00   2.69   RANKING        3   1   5   −11.15   0.00   2.45   RANKING        4   1   33   −11.01   0.00   3.26   RANKING        5   1   38   −10.99   0.00   2.24   RANKING        5   2   37   −10.58   1.12   2.43   RANKING        6   1   3   −10.52   0.00   3.26   RANKING        6   2   20   −9.20   1.45   3.72   RANKING        7   1   48   −10.39   0.00   2.80   RANKING        8   1   12   −10.39   0.00   2.44   RANKING        9   1   39   −9.79   0.00   5.53   RANKING       10   1   28   −9.65   0.00   4.36   RANKING       11   1   44   −9.40   0.00   3.88   RANKING       12   1   36   −9.27   0.00   3.26   RANKING       13   1   11   −9.21   0.00   6.22   RANKING       14   1   27   −9.20   0.00   2.64   RANKING       15   1   9   −9.07   0.00   3.50   RANKING       16   1   45   −9.00   0.00   4.11   RANKING       17   1   15   −8.64   0.00   2.48   RANKING       18   1   14   −8.60   0.00   2.56   RANKING       19   1   1   −8.58   0.00   4.13   RANKING       20   1   23   −8.47   0.00   6.00   RANKING       21   1   32   −8.37   0.00   3.57   RANKING       22   1   8   −8.27   0.00   2.84   RANKING       23   1   41   −8.20   0.00   4.25   RANKING       24   1   21   −8.17   0.00   2.76   RANKING       25   1   42   −8.08   0.00   4.06   RANKING       25   2   40   −6.19   1.49   3.93   RANKING       26   1   4   −8.06   0.00   3.50   RANKING       27   1   29   −8.05   0.00   3.82   RANKING       28   1   13   −7.94   0.00   3.89   RANKING       29   1   16   −7.90   0.00   2.61   RANKING       30   1   22   −7.81   0.00   4.98   RANKING       31   1   17   −7.81   0.00   3.10   RANKING       32   1   6   −7.75   0.00   3.04   RANKING       33   1   49   −7.72   0.00   4.28   RANKING       34   1   26   −7.72   0.00   4.46   RANKING       35   1   47   −7.71   0.00   3.63   RANKING       36   1   24   −7.38   0.00   2.64   RANKING       37   1   34   −7.32   0.00   3.41   RANKING       38   1   43   −7.09   0.00   6.14   RANKING       39   1   25   −6.96   0.00   4.18   RANKING       40   1   46   −6.68   0.00   3.65   RANKING       41   1   19   −6.63   0.00   4.04   RANKING       42   1   50   −6.58   0.00   5.44   RANKING       43   1   7   −6.56   0.00   4.46   RANKING       44   1   2   −6.55   0.00   3.45   RANKING       45   1   35   −6.48   0.00   3.84   RANKING       46   1   18   −5.82   0.00   4.04   RANKING       47   1   10   −5.45   0.00   7.17   RANKING                         LOWEST ENERGY DOCKED CONFORMATION from EACH CLUSTER       Keeping original residue number (specified in the input PDBQ file) for outputing.                     MODEL   30       USER   Run = 30       USER   Cluster Rank = 1       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 2.634 A       USER       USER   Estimated Free Energy of Binding = −8.89 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +3.05e−07 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −11.34 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −13.56 kcal/mol       USER   (2) Final Internal Energy of Ligand = +2.21 kcal/mol       USER   (3) Torsional Free Energy = +4.67 kcal/mol       USER       USER       USER   DPF = doublecheck.dpf       USER   NEWDPF move doublecheck.pdbq       USER   NEWDPF about 1.052000 −3.904000 −4.439000       USER   NEWDPF tran0 −1.771499 −3.854861 −3.264925       USER   NEWDPF quat0 −0.157682 −0.879023 −0.449950 −31.528235       USER   NEWDPF ndihe 15       USER   NEWDPF dihe0 −176.12 100.88 −121.76 −2.75 64.17 156.47 0.22 −6.95 −34.89           −38.42 119.42 −28.27 −86.37 −86.48 62.15       USER                                                             USER                   x   y   z   vdW   Elec   q   RMS       ATOM   1   C2   URI   1   −1.246   −11.758   −6.106   −0.66   +0.25   +0.296   2.634       ATOM   2   N3   URI   1   −1.176   −12.992   −5.509   −0.38   −0.20   −0.292   2.634       ATOM   3   C4   URI   1   −1.633   −13.319   −4.231   −0.65   +0.25   +0.346   2.634       ATOM   4   C5   URI   1   −2.210   −12.228   −3.510   −0.45   +0.00   +0.000   2.634       ATOM   5   C6   URI   1   −2.287   −11.019   −4.086   −0.39   −0.04   −0.050   2.634       ATOM   6   N1   URI   1   −1.802   −10.755   −5.363   −0.31   +0.03   +0.039   2.634       ATOM   7   O8   URI   1   −1.487   −14.477   −3.841   −0.23   −0.33   −0.396   2.634       ATOM   8   O7   URI   1   −0.819   −11.564   −7.245   −0.26   −0.39   −0.396   2.634       ATOM   9   H3   URI   1   −0.754   −13.730   −6.044   −0.14   +0.32   +0.393   2.634       ATOM   10   C9   URI   1   −1.895   −9.407   −5.935   −0.45   +0.11   +0.174   2.634       ATOM   11   O14   URI   1   −0.570   −9.029   −6.286   −0.01   −0.12   −0.227   2.634       ATOM   12   C13   URI   1   −0.487   −7.580   −6.357   −0.44   +0.03   +0.113   2.634       ATOM   13   C16   URI   1   0.810   −7.133   −5.683   −0.41   +0.04   +0.113   2.634       ATOM   14   O17   URI   1   1.815   −7.066   −6.678   −0.02   −0.17   −0.368   2.634       ATOM   15   P18   URI   1   2.804   −5.929   −7.144   −0.50   +0.85   +1.210   2.634       ATOM   16   O19   URI   1   3.054   −6.112   −8.602   +0.02   −0.70   −0.850   2.634       ATOM   17   O20   URI   1   2.266   −4.611   −6.676   +0.04   −0.55   −0.850   2.634       ATOM   18   O21   URI   1   4.056   −6.459   −6.310   −0.09   −0.50   −0.510   2.634       ATOM   19   P22   URI   1   4.555   −6.213   −4.811   −0.55   +1.42   +1.210   2.634       ATOM   20   O25   URI   1   5.025   −7.434   −4.110   −0.26   −1.13   −0.850   2.634       ATOM   21   O24   URI   1   5.473   −5.062   −5.006   +0.07   −1.54   −0.850   2.634       ATOM   22   O23   URI   1   3.226   −5.781   −4.002   +0.01   −0.30   −0.368   2.634       ATOM   23   C37   URI   1   3.750   −4.876   −3.057   −0.42   +0.23   +0.227   2.634       ATOM   24   C45   URI   1   2.695   −4.537   −1.958   −0.30   +0.14   +0.211   2.634       ATOM   25   N41   URI   1   2.184   −5.800   −1.357   −0.21   −0.31   −0.650   2.634       ATOM   26   H41   URI   1   2.259   −6.623   −1.956   +0.08   +0.20   +0.440   2.634       ATOM   27   C49   URI   1   1.742   −5.892   −0.099   −0.28   +0.13   +0.396   2.634       ATOM   28   O38   URI   1   1.652   −4.935   0.671   +0.17   −0.10   −0.396   2.634       ATOM   29   C50   URI   1   1.343   −7.291   0.360   −0.34   +0.00   +0.000   2.634       ATOM   30   C44   URI   1   1.562   −3.644   −2.552   −0.24   +0.08   +0.113   2.634       ATOM   31   O47   URI   1   0.704   −3.180   −1.514   +0.16   −0.23   −0.537   2.634       ATOM   32   H47   URI   1   0.121   −2.491   −1.898   +0.11   +0.26   +0.424   2.634       ATOM   33   C43   URI   1   2.114   −2.412   −3.313   −0.36   +0.10   +0.113   2.634       ATOM   34   O48   URI   1   1.032   −1.739   −3.946   −0.33   −1.17   −0.537   2.634       ATOM   35   H48   URI   1   1.255   −0.790   −3.876   +0.06   +0.61   +0.424   2.634       ATOM   36   C46   URI   1   3.177   −2.839   −4.363   −0.45   +0.11   +0.113   2.634       ATOM   37   C42   URI   1   3.876   −1.652   −5.044   −0.63   +0.13   +0.113   2.634       ATOM   38   O39   URI   1   4.172   −1.982   −6.397   −0.16   −0.81   −0.537   2.634       ATOM   39   H39   URI   1   3.324   −2.209   −6.844   +0.06   +0.56   +0.424   2.634       ATOM   40   O40   URI   1   4.200   −3.657   −3.719   +0.13   −0.27   −0.227   2.634       ATOM   41   C12   URI   1   −1.739   −7.065   −5.647   −0.38   +0.04   +0.113   2.634       ATOM   42   O15   URI   1   −2.712   −6.662   −6.617   −0.21   −0.43   −0.537   2.634       ATOM   43   H15   URI   1   −2.466   −5.751   −6.861   −0.08   −0.15   +0.424   2.634       ATOM   44   C10   URI   1   −2.300   −8.318   −4.938   −0.33   +0.07   +0.113   2.634       ATOM   45   O11   URI   1   −3.703   −8.230   −4.844   −0.09   −0.53   −0.537   2.634       ATOM   46   H11   URI   1   −4.029   −8.632   −5.676   +0.07   +0.53   +0.424   2.634       TER       ENDMDL                     MODEL   31       USER   Run = 31       USER   Cluster Rank = 2       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 2.687 A       USER       USER   Estimated Free Energy of Binding = −8.03 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +1.29e−06 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −11.18 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −12.70 kcal/mol       USER   (2) Final Internal Energy of Ligand = +1.52 kcal/mol       USER   (3) Torsional Free Energy = +4.67 kcal/mol       USER       USER       USER   DPF = doublecheck.dpf       USER   NEWDPF move doublecheck.pdbq       USER   NEWDPF about 1.052000 −3.904000 −4.439000       USER   NEWDPF tran0 1.559303 −4.038746 −5.204860       USER   NEWDPF quat0 0.800329 0.386363 0.458473 −7.718583       USER   NEWDPF ndihe 15       USER   NEWDPF dihe0 132.17 28.44 114.10 38.17 −172.65 179.25 1.60 23.84 −28.82           179.95 −95.75 −88.86 −77.69 −119.86 9.41       USER                                                             USER                   x   y   z   vdW   Elec   q   RMS       ATOM   1   C2   URI   1   −1.442   −11.845   −6.135   −0.64   +0.24   +0.296   2.687       ATOM   2   N3   URI   1   −1.476   −12.964   −5.341   −0.40   −0.20   −0.292   2.687       ATOM   3   C4   URI   1   −1.415   −12.988   −3.946   −0.66   +0.24   +0.346   2.687       ATOM   4   C5   URI   1   −1.293   −11.702   −3.334   −0.46   +0.00   +0.000   2.687       ATOM   5   C6   URI   1   −1.264   −10.603   −4.102   −0.27   −0.03   −0.050   2.687       ATOM   6   N1   URI   1   −1.318   −10.646   −5.491   −0.33   +0.03   +0.039   2.687       ATOM   7   O8   URI   1   −1.450   −14.081   −3.382   −0.15   −0.30   −0.396   2.687       ATOM   8   O7   URI   1   −1.507   −11.921   −7.362   −0.25   −0.26   −0.396   2.687       ATOM   9   H3   URI   1   −1.551   −13.849   −5.808   −0.19   +0.09   +0.393   2.687       ATOM   10   C9   URI   1   −1.260   −9.411   −6.281   −0.50   +0.10   +0.174   2.687       ATOM   11   O14   URI   1   0.073   −8.927   −6.171   −0.04   −0.12   −0.227   2.687       ATOM   12   C13   URI   1   0.090   −7.502   −6.456   −0.46   +0.04   +0.113   2.687       ATOM   13   C16   URI   1   0.994   −6.811   −5.434   −0.38   +0.04   +0.113   2.687       ATOM   14   O17   URI   1   2.280   −7.393   −5.530   −0.07   −0.20   −0.368   2.687       ATOM   15   P18   URI   1   3.739   −6.794   −5.588   −0.65   +1.02   +1.210   2.687       ATOM   16   O19   URI   1   4.666   −7.793   −4.987   −0.29   −0.83   −0.850   2.687       ATOM   17   O20   URI   1   4.006   −6.331   −6.987   −0.04   −0.85   −0.850   2.687       ATOM   18   O21   URI   1   3.465   −5.616   −4.549   +0.01   −0.45   −0.510   2.687       ATOM   19   P22   URI   1   2.962   −5.592   −3.031   −0.44   +0.90   +1.210   2.687       ATOM   20   O25   URI   1   2.583   −6.921   −2.488   +0.07   −0.43   −0.850   2.687       ATOM   21   O24   URI   1   4.042   −4.801   −2.390   −0.06   −1.00   −0.850   2.687       ATOM   22   O23   URI   1   1.571   −4.772   −3.074   +0.13   −0.22   −0.368   2.687       ATOM   23   C37   URI   1   1.656   −4.008   −1.892   −0.22   +0.12   +0.227   2.687       ATOM   24   C45   URI   1   0.292   −3.990   −1.135   −0.14   +0.06   +0.211   2.687       ATOM   25   N41   URI   1   −0.167   −5.389   −0.910   −0.06   −0.14   −0.650   2.687       ATOM   26   H41   URI   1   0.221   −6.078   −1.555   +0.11   +0.12   +0.440   2.687       ATOM   27   C49   URI   1   −0.952   −5.752   0.109   −0.10   +0.04   +0.396   2.687       ATOM   28   O38   URI   1   −1.428   −4.964   0.927   +0.20   +0.01   −0.396   2.687       ATOM   29   C50   URI   1   −1.241   −7.246   0.219   −0.13   +0.00   +0.000   2.687       ATOM   30   C44   URI   1   −0.748   −3.126   −1.914   −0.26   +0.05   +0.113   2.687       ATOM   31   O47   URI   1   −1.929   −2.954   −1.135   +0.10   +0.09   −0.537   2.687       ATOM   32   H47   URI   1   −2.028   −1.995   −0.955   −0.17   −0.16   +0.424   2.687       ATOM   33   C43   URI   1   −0.200   −1.724   −2.282   −0.34   +0.10   +0.113   2.687       ATOM   34   O48   URI   1   −1.147   −1.064   −3.113   −0.37   −0.82   −0.537   2.687       ATOM   35   H48   URI   1   −1.893   −0.849   −2.518   −0.02   +0.11   +0.424   2.687       ATOM   36   C46   URI   1   1.171   −1.837   −3.003   −0.35   +0.13   +0.113   2.687       ATOM   37   C42   URI   1   1.842   −0.478   −3.257   −0.49   +0.08   +0.113   2.687       ATOM   38   O39   URI   1   2.097   −0.321   −4.649   −0.35   −0.72   −0.537   2.687       ATOM   39   H39   URI   1   2.767   −0.993   −4.910   +0.06   +0.51   +0.424   2.687       ATOM   40   O40   URI   1   2.082   −2.647   −2.201   +0.10   −0.13   −0.227   2.687       ATOM   41   C12   URI   1   −1.367   −7.050   −6.368   −0.37   +0.02   +0.113   2.687       ATOM   42   O15   URI   1   −1.908   −6.907   −7.686   −0.13   −0.12   −0.537   2.687       ATOM   43   H15   URI   1   −1.211   −6.458   −8.200   −0.16   −0.03   +0.424   2.687       ATOM   44   C10   URI   1   −2.085   −8.253   −5.714   −0.39   +0.07   +0.113   2.687       ATOM   45   O11   URI   1   −3.416   −8.324   −6.170   −0.23   −0.66   −0.537   2.687       ATOM   46   H11   URI   1   −3.914   −8.695   −5.413   +0.08   +0.48   +0.424   2.687       TER       ENDMDL                     MODEL   5       USER   Run = 5       USER   Cluster Rank = 3       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 2.450 A       USER       USER   Estimated Free Energy of Binding = −9.04 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +2.37e−07 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −11.15 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −13.71 kcal/mol       USER   (2) Final Internal Energy of Ligand = +2.56 kcal/mol       USER   (3) Torsional Free Energy = +4.67 kcal/mol       USER       USER       USER   DPF = doublecheck.dpf       USER   NEWDPF move doublecheck.pdbq       USER   NEWDPF about 1.052000 −3.904000 −4.439000       USER   NEWDPF tran0 0.430595 −4.211854 −2.602465       USER   NEWDPF quat0 −0.328266 0.943878 −0.036541 −20.430492       USER   NEWDPF ndihe 15       USER   NEWDPF dihe0 −170.85 161.31 −96.28 111.81 −31.46 179.73 127.64 24.59 −54.25           −133.58 −67.41 −10.09 40.58 −77.37 −11.69       USER                                                             USER                   x   y   z   vdW   Elec   q   RMS       ATOM   1   C2   URI   1   −1.220   −11.791   −5.864   −0.67   +0.25   +0.296   2.450       ATOM   2   N3   URI   1   −1.329   −13.058   −5.347   −0.41   −0.20   −0.292   2.450       ATOM   3   C4   URI   1   −1.646   −13.387   −4.028   −0.65   +0.25   +0.346   2.450       ATOM   4   C5   URI   1   −1.854   −12.263   −3.169   −0.50   +0.00   +0.000   2.450       ATOM   5   C6   URI   1   −1.754   −11.021   −3.666   −0.42   −0.03   −0.050   2.450       ATOM   6   N1   URI   1   −1.424   −10.759   −4.992   −0.31   +0.03   +0.039   2.450       ATOM   7   O8   URI   1   −1.698   −14.578   −3.723   −0.19   −0.32   −0.396   2.450       ATOM   8   O7   URI   1   −0.940   −11.597   −7.048   −0.27   −0.38   −0.396   2.450       ATOM   9   H3   URI   1   −1.166   −13.821   −5.979   −0.23   +0.16   +0.393   2.450       ATOM   10   C9   URI   1   −1.307   −9.378   −5.475   −0.43   +0.10   +0.174   2.450       ATOM   11   O14   URI   1   −0.462   −8.701   −4.552   +0.08   −0.11   −0.227   2.450       ATOM   12   C13   URI   1   −0.708   −7.272   −4.638   −0.30   +0.04   +0.113   2.450       ATOM   13   C16   URI   1   −0.759   −6.701   −3.221   −0.22   +0.03   +0.113   2.450       ATOM   14   O17   URI   1   0.489   −6.090   −2.954   +0.13   −0.14   −0.368   2.450       ATOM   15   P18   URI   1   1.714   −6.482   −2.040   −0.34   +0.49   +1.210   2.450       ATOM   16   O19   URI   1   2.068   −5.291   −1.217   +0.10   −0.39   −0.850   2.450       ATOM   17   O20   URI   1   1.387   −7.760   −1.331   +0.03   −0.18   −0.850   2.450       ATOM   18   O21   URI   1   2.756   −6.643   −3.235   −0.01   −0.32   −0.510   2.450       ATOM   19   P22   URI   1   3.701   −5.610   −4.009   −0.56   +1.15   +1.210   2.450       ATOM   20   O25   URI   1   4.377   −4.620   −3.133   −0.01   −1.10   −0.850   2.450       ATOM   21   O24   URI   1   4.501   −6.536   −4.849   −0.15   −0.94   −0.850   2.450       ATOM   22   O23   URI   1   2.691   −4.721   −4.902   +0.09   −0.29   −0.368   2.450       ATOM   23   C37   URI   1   3.583   −4.079   −5.785   −0.50   +0.26   +0.227   2.450       ATOM   24   C45   URI   1   3.219   −2.571   −5.953   −0.58   +0.25   +0.211   2.450       ATOM   25   N41   URI   1   3.138   −1.929   −4.612   −0.36   −0.68   −0.650   2.450       ATOM   26   H41   URI   1   3.943   −1.357   −4.360   +0.05   +0.44   +0.440   2.450       ATOM   27   C49   URI   1   2.063   −2.007   −3.821   −0.45   +0.43   +0.396   2.450       ATOM   28   O38   URI   1   1.057   −2.667   −4.088   −0.27   −0.76   −0.396   2.450       ATOM   29   C50   URI   1   2.139   −1.209   −2.523   −0.41   +0.00   +0.000   2.450       ATOM   30   C44   URI   1   1.904   −2.421   −6.779   −0.61   +0.12   +0.113   2.450       ATOM   31   O47   URI   1   1.671   −1.051   −7.094   −0.17   −0.93   −0.537   2.450       ATOM   32   H47   URI   1   0.891   −1.011   −7.687   +0.02   +0.60   +0.424   2.450       ATOM   33   C43   URI   1   1.939   −3.224   −8.104   −0.65   +0.08   +0.113   2.450       ATOM   34   O48   URI   1   0.658   −3.156   −8.718   −0.18   −0.16   −0.537   2.450       ATOM   35   H48   URI   1   0.614   −3.949   −9.290   +0.03   +0.10   +0.424   2.450       ATOM   36   C46   URI   1   2.340   −4.703   −7.845   −0.58   +0.07   +0.113   2.450       ATOM   37   C42   URI   1   2.544   −5.517   −9.133   −0.65   +0.08   +0.113   2.450       ATOM   38   O39   URI   1   1.676   −6.645   −9.130   −0.12   −0.35   −0.537   2.450       ATOM   39   H39   URI   1   0.797   −6.351   −9.462   +0.05   +0.20   +0.424   2.450       ATOM   40   O40   URI   1   3.582   −4.748   −7.081   −0.04   −0.25   −0.227   2.450       ATOM   41   C12   URI   1   −2.032   −7.130   −5.388   −0.37   +0.05   +0.113   2.450       ATOM   42   O15   URI   1   −1.779   −6.768   −6.749   −0.03   −0.07   −0.537   2.450       ATOM   43   H15   URI   1   −0.918   −7.173   −6.965   +0.04   +0.07   +0.424   2.450       ATOM   44   C10   URI   1   −2.603   −8.567   −5.402   −0.38   +0.08   +0.113   2.450       ATOM   45   O11   URI   1   −3.378   −8.765   −6.562   −0.22   −0.53   −0.537   2.450       ATOM   46   H11   URI   1   −3.424   −7.880   −6.979   +0.07   +0.60   +0.424   2.450       TER       ENDMDL                     MODEL   33       USER   Run = 33       USER   Cluster Rank = 4       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 3.263 A       USER       USER   Estimated Free Energy of Binding = −9.64 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +8.65e−08 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −11.01 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −14.31 kcal/mol       USER   (2) Final Internal Energy of Ligand = +3.29 kcal/mol       USER   (3) Torsional Free Energy = +4.67 kcal/mol       USER       USER       USER   DPF = doublecheck.dpf       USER   NEWDPF move doublecheck.pdbq       USER   NEWDPF about 1.052000 −3.904000 −4.439000       USER   NEWDPF tran0 4.590098 −2.756369 −5.137102       USER   NEWDPF quat0 −0.210769 −0.830206 −0.516076 45.524502       USER   NEWDPF ndihe 15       USER   NEWDPF dihe0 −174.82 58.13 75.01 1.22 147.75 178.69 126.18 46.98 21.95           175.91 −179.99 −180.00 1.25 1.77 −4.63       USER                                                             USER                   x   y   z   vdW   Elec   q   RMS       ATOM   1   C2   URI   1   0.359   −9.506   −7.850   −0.60   +0.22   +0.296   3.263       ATOM   2   N3   URI   1   −0.464   −10.428   −7.255   −0.49   −0.23   −0.292   3.263       ATOM   3   C4   URI   1   −1.207   −10.240   −6.088   −0.56   +0.24   +0.346   3.263       ATOM   4   C5   URI   1   −1.053   −8.953   −5.486   −0.41   +0.00   +0.000   3.263       ATOM   5   C6   URI   1   −0.254   −8.043   −6.063   −0.45   −0.02   −0.050   3.263       ATOM   6   N1   URI   1   0.470   −8.296   −7.223   −0.39   +0.02   +0.039   3.263       ATOM   7   O8   URI   1   −1.894   −11.176   −5.680   −0.23   −0.34   −0.396   3.263       ATOM   8   O7   URI   1   0.974   −9.760   −8.886   +0.30   −0.44   −0.396   3.263       ATOM   9   H3   URI   1   −0.538   −11.324   −7.701   +0.04   +0.41   +0.393   3.263       ATOM   10   C9   URI   1   1.346   −7.268   −7.798   −0.49   +0.08   +0.174   3.263       ATOM   11   O14   URI   1   2.270   −6.913   −6.777   −0.01   −0.12   −0.227   3.263       ATOM   12   C13   URI   1   2.805   −5.590   −7.054   −0.52   +0.08   +0.113   3.263       ATOM   13   C16   URI   1   2.843   −4.797   −5.747   −0.40   +0.09   +0.113   3.263       ATOM   14   O17   URI   1   3.370   −3.516   −6.033   +0.00   −0.42   −0.368   3.263       ATOM   15   P18   URI   1   4.263   −2.504   −5.215   −0.66   +1.65   +1.210   3.263       ATOM   16   O19   URI   1   5.547   −3.189   −4.891   −0.30   −1.71   −0.850   3.263       ATOM   17   O20   URI   1   4.321   −1.209   −5.965   −0.09   −1.19   −0.850   3.263       ATOM   18   O21   URI   1   3.325   −2.475   −3.926   +0.01   −0.47   −0.510   3.263       ATOM   19   P22   URI   1   1.761   −2.726   −3.706   −0.34   +1.34   +1.210   3.263       ATOM   20   O25   URI   1   0.977   −2.855   −4.960   −0.25   −1.59   −0.850   3.263       ATOM   21   O24   URI   1   1.792   −3.839   −2.724   +0.12   −0.57   −0.850   3.263       ATOM   22   O23   URI   1   1.217   −1.360   −3.039   −0.14   −0.41   −0.368   3.263       ATOM   23   C37   URI   1   1.381   −1.630   −1.665   −0.28   +0.10   +0.227   3.263       ATOM   24   C45   URI   1   0.003   −1.708   −0.938   −0.25   +0.04   +0.211   3.263       ATOM   25   N41   URI   1   −0.872   −2.687   −1.639   −0.17   −0.22   −0.650   3.263       ATOM   26   H41   URI   1   −0.942   −3.600   −1.190   +0.11   +0.08   +0.440   3.263       ATOM   27   C49   URI   1   −1.593   −2.387   −2.724   −0.31   +0.32   +0.396   3.263       ATOM   28   O38   URI   1   −1.561   −1.294   −3.292   −0.42   −0.59   −0.396   3.263       ATOM   29   C50   URI   1   −2.495   −3.501   −3.246   −0.37   +0.00   +0.000   3.263       ATOM   30   C44   URI   1   −0.635   −0.287   −0.836   −0.39   +0.00   +0.113   3.263       ATOM   31   O47   URI   1   −1.797   −0.325   −0.011   −0.05   +0.24   −0.537   3.263       ATOM   32   H47   URI   1   −2.075   0.601   0.152   +0.07   −0.23   +0.424   3.263       ATOM   33   C43   URI   1   0.342   0.763   −0.248   −0.33   −0.02   +0.113   3.263       ATOM   34   O48   URI   1   −0.261   2.049   −0.329   +0.01   +0.19   −0.537   3.263       ATOM   35   H48   URI   1   −0.597   2.222   0.573   +0.10   −0.25   +0.424   3.263       ATOM   36   C46   URI   1   1.696   0.748   −1.012   −0.41   +0.00   +0.113   3.263       ATOM   37   C42   URI   1   2.763   1.656   −0.382   −0.49   −0.02   +0.113   3.263       ATOM   38   O39   URI   1   3.227   2.593   −1.348   −0.09   +0.07   −0.537   3.263       ATOM   39   H39   URI   1   4.121   2.304   −1.643   −0.28   −0.18   +0.424   3.263       ATOM   40   O40   URI   1   2.224   −0.612   −1.047   +0.08   −0.02   −0.227   3.263       ATOM   41   C12   URI   1   1.867   −4.982   −8.096   −0.59   +0.05   +0.113   3.263       ATOM   42   O15   URI   1   2.469   −5.064   −9.392   −0.17   −0.37   −0.537   3.263       ATOM   43   H15   URI   1   3.101   −4.322   −9.428   +0.04   +0.35   +0.424   3.263       ATOM   44   C10   URI   1   0.653   −5.938   −8.101   −0.41   +0.01   +0.113   3.263       ATOM   45   O11   URI   1   0.067   −5.965   −9.382   −0.04   −0.13   −0.537   3.263       ATOM   46   H11   URI   1   −0.602   −6.678   −9.330   +0.05   +0.12   +0.424   3.263       TER       ENDMDL                     MODEL   38       USER   Run = 38       USER   Cluster Rank = 5       USER   Number of conformations in this cluster = 2       USER       USER   RMSD from reference structure = 2.239 A       USER       USER   Estimated Free Energy of Binding = −7.90 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +1.63e−06 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −10.99 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −12.57 kcal/mol       USER   (2) Final Internal Energy of Ligand = +1.58 kcal/mol       USER   (3) Torsional Free Energy = +4.67 kcal/mol       USER       USER       USER   DPF = doublecheck.dpf       USER   NEWDPF move doublecheck.pdbq       USER   NEWDPF about 1.052000 −3.904000 −4.439000       USER   NEWDPF tran0 0.595786 −3.729313 −4.138938       USER   NEWDPF quat0 0.558811 0.351350 0.751188 4.244783       USER   NEWDPF ndihe 15       USER   NEWDPF dihe0 176.73 32.66 159.58 34.03 −179.83 −165.22 −60.39 −16.68 −2.69           158.61 92.79 −135.05 −61.02 −79.89 22.96       USER                                                             USER                   x   y   z   vdW   Elec   q   RMS       ATOM   1   C2   URI   1   −1.596   −11.630   −6.032   −0.64   +0.24   +0.296   2.239       ATOM   2   N3   URI   1   −1.436   −12.846   −5.417   −0.40   −0.21   −0.292   2.239       ATOM   3   C4   URI   1   −1.251   −13.062   −4.050   −0.70   +0.24   +0.346   2.239       ATOM   4   C5   URI   1   −1.218   −11.872   −3.260   −0.50   +0.00   +0.000   2.239       ATOM   5   C6   URI   1   −1.378   −10.679   −3.851   −0.27   −0.03   −0.050   2.239       ATOM   6   N1   URI   1   −1.548   −10.529   −5.223   −0.30   +0.03   +0.039   2.239       ATOM   7   O8   URI   1   −1.115   −14.221   −3.658   −0.23   −0.31   −0.396   2.239       ATOM   8   O7   URI   1   −1.760   −11.537   −7.249   −0.23   −0.27   −0.396   2.239       ATOM   9   H3   URI   1   −1.454   −13.658   −6.007   −0.24   +0.09   +0.393   2.239       ATOM   10   C9   URI   1   −1.697   −9.196   −5.819   −0.43   +0.10   +0.174   2.239       ATOM   11   O14   URI   1   −0.380   −8.700   −6.024   +0.01   −0.11   −0.227   2.239       ATOM   12   C13   URI   1   −0.421   −7.250   −6.102   −0.39   +0.03   +0.113   2.239       ATOM   13   C16   URI   1   0.746   −6.685   −5.292   −0.35   +0.04   +0.113   2.239       ATOM   14   O17   URI   1   1.795   −6.385   −6.193   +0.04   −0.17   −0.368   2.239       ATOM   15   P18   URI   1   2.959   −5.320   −6.186   −0.44   +0.97   +1.210   2.239       ATOM   16   O19   URI   1   4.225   −6.031   −5.849   −0.07   −0.95   −0.850   2.239       ATOM   17   O20   URI   1   2.901   −4.544   −7.465   −0.02   −0.72   −0.850   2.239       ATOM   18   O21   URI   1   2.431   −4.521   −4.910   +0.10   −0.39   −0.510   2.239       ATOM   19   P22   URI   1   1.856   −3.044   −4.707   −0.38   +1.37   +1.210   2.239       ATOM   20   O25   URI   1   2.323   −2.057   −5.713   −0.12   −1.06   −0.850   2.239       ATOM   21   O24   URI   1   0.406   −3.326   −4.553   −0.22   −1.70   −0.850   2.239       ATOM   22   O23   URI   1   2.512   −2.535   −3.322   +0.05   −0.31   −0.368   2.239       ATOM   23   C37   URI   1   1.375   −2.413   −2.497   −0.29   +0.18   +0.227   2.239       ATOM   24   C45   URI   1   1.761   −1.874   −1.084   −0.24   +0.06   +0.211   2.239       ATOM   25   N41   URI   1   2.532   −0.609   −1.231   −0.19   −0.04   −0.650   2.239       ATOM   26   H41   URI   1   3.533   −0.730   −1.383   −0.21   −0.21   +0.440   2.239       ATOM   27   C49   URI   1   1.964   0.602   −1.260   −0.44   +0.01   +0.396   2.239       ATOM   28   O38   URI   1   0.758   0.801   −1.103   +0.05   +0.00   −0.396   2.239       ATOM   29   C50   URI   1   2.913   1.770   −1.507   −0.54   +0.00   +0.000   2.239       ATOM   30   C44   URI   1   2.532   −2.966   −0.280   −0.17   +0.03   +0.113   2.239       ATOM   31   O47   URI   1   2.719   −2.547   1.069   +0.14   −0.09   −0.537   2.239       ATOM   32   H47   URI   1   2.932   −3.344   1.600   +0.11   +0.10   +0.424   2.239       ATOM   33   C43   URI   1   1.792   −4.328   −0.267   −0.19   +0.04   +0.113   2.239       ATOM   34   O48   URI   1   2.627   −5.300   0.352   +0.09   −0.23   −0.537   2.239       ATOM   35   H48   URI   1   2.578   −5.096   1.307   +0.11   +0.14   +0.424   2.239       ATOM   36   C46   URI   1   1.421   −4.771   −1.710   −0.20   +0.05   +0.113   2.239       ATOM   37   C42   URI   1   0.551   −6.036   −1.757   −0.22   +0.04   +0.113   2.239       ATOM   38   O39   URI   1   1.327   −7.136   −2.221   +0.00   −0.18   −0.537   2.239       ATOM   39   H39   URI   1   2.106   −6.773   −2.701   +0.08   +0.20   +0.424   2.239       ATOM   40   O40   URI   1   0.694   −3.698   −2.380   +0.13   −0.15   −0.227   2.239       ATOM   41   C12   URI   1   −1.786   −6.849   −5.544   −0.35   +0.03   +0.113   2.239       ATOM   42   O15   URI   1   −2.675   −6.539   −6.622   −0.16   −0.36   −0.537   2.239       ATOM   43   H15   URI   1   −2.167   −5.952   −7.211   −0.16   −0.19   +0.424   2.239       ATOM   44   C10   URI   1   −2.309   −8.147   −4.887   −0.33   +0.07   +0.113   2.239       ATOM   45   O11   URI   1   −3.716   −8.187   −4.953   −0.10   −0.56   −0.537   2.239       ATOM   46   H11   URI   1   −3.979   −8.769   −4.211   +0.09   +0.36   +0.424   2.239       TER       ENDMDL                     MODEL   37       USER   Run = 37       USER   Cluster Rank = 5       USER   Number of conformations in this cluster = 2       USER       USER   RMSD from reference structure = 2.432 A       USER       USER   Estimated Free Energy of Binding = −7.34 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +4.16e−06 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −10.58 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −12.01 kcal/mol       USER   (2) Final Internal Energy of Ligand = +1.43 kcal/mol       USER   (3) Torsional Free Energy = +4.67 kcal/mol       USER       USER       USER   DPF = doublecheck.dpf       USER   NEWDPF move doublecheck.pdbq       USER   NEWDPF about 1.052000 −3.904000 −4.439000       USER   NEWDPF tran0 1.260240 −4.383989 −4.352814       USER   NEWDPF quat0 −0.584135 0.573845 −0.574011 1.877497       USER   NEWDPF ndihe 15       USER   NEWDPF dihe0 91.27 39.47 −82.09 −1.78 30.95 144.26 −89.01 30.19 −23.00           −47.61 −49.98 156.38 −41.68 −87.83 7.75       USER                                                             USER                   x   y   z   vdW   Elec   q   RMS       ATOM   1   C2   URI   1   −1.500   −12.204   −5.782   −0.58   +0.24   +0.296   2.432       ATOM   2   N3   URI   1   −1.433   −13.388   −5.092   −0.39   −0.19   −0.292   2.432       ATOM   3   C4   URI   1   −1.271   −13.533   −3.713   −0.70   +0.24   +0.346   2.432       ATOM   4   C5   URI   1   −1.155   −12.302   −2.996   −0.57   +0.00   +0.000   2.432       ATOM   5   C6   URI   1   −1.223   −11.139   −3.661   −0.26   −0.03   −0.050   2.432       ATOM   6   N1   URI   1   −1.375   −11.062   −5.041   −0.34   +0.03   +0.039   2.432       ATOM   7   O8   URI   1   −1.224   −14.672   −3.250   −0.11   −0.35   −0.396   2.432       ATOM   8   O7   URI   1   −1.650   −12.174   −7.004   −0.19   −0.24   −0.396   2.432       ATOM   9   H3   URI   1   −1.509   −14.232   −5.632   −0.26   +0.13   +0.393   2.432       ATOM   10   C9   URI   1   −1.422   −9.760   −5.718   −0.47   +0.11   +0.174   2.432       ATOM   11   O14   URI   1   −0.113   −9.212   −5.621   −0.01   −0.13   −0.227   2.432       ATOM   12   C13   URI   1   −0.186   −7.769   −5.777   −0.41   +0.04   +0.113   2.432       ATOM   13   C16   URI   1   0.727   −7.120   −4.736   −0.35   +0.04   +0.113   2.432       ATOM   14   O17   URI   1   2.010   −6.975   −5.315   −0.01   −0.19   −0.368   2.432       ATOM   15   P18   URI   1   3.321   −6.221   −4.866   −0.54   +0.97   +1.210   2.432       ATOM   16   O19   URI   1   3.428   −6.334   −3.384   −0.06   −0.71   −0.850   2.432       ATOM   17   O20   URI   1   4.463   −6.718   −5.699   −0.15   −0.89   −0.850   2.432       ATOM   18   O21   URI   1   2.807   −4.764   −5.262   +0.08   −0.41   −0.510   2.432       ATOM   19   P22   URI   1   2.261   −3.528   −4.407   −0.34   +1.11   +1.210   2.432       ATOM   20   O25   URI   1   2.945   −2.240   −4.682   −0.02   −0.90   −0.850   2.432       ATOM   21   O24   URI   1   0.798   −3.660   −4.626   −0.23   −1.01   −0.850   2.432       ATOM   22   O23   URI   1   2.666   −3.873   −2.883   +0.09   −0.28   −0.368   2.432       ATOM   23   C37   URI   1   1.475   −3.562   −2.195   −0.23   +0.14   +0.227   2.432       ATOM   24   C45   URI   1   1.761   −2.660   −0.954   −0.21   +0.07   +0.211   2.432       ATOM   25   N41   URI   1   2.535   −1.462   −1.382   −0.14   −0.12   −0.650   2.432       ATOM   26   H41   URI   1   3.486   −1.411   −1.018   −0.14   −0.17   +0.440   2.432       ATOM   27   C49   URI   1   2.071   −0.558   −2.251   −0.45   +0.14   +0.396   2.432       ATOM   28   O38   URI   1   0.939   −0.585   −2.736   +0.00   −0.31   −0.396   2.432       ATOM   29   C50   URI   1   3.047   0.552   −2.631   −0.50   +0.00   +0.000   2.432       ATOM   30   C44   URI   1   2.481   −3.484   0.159   −0.22   +0.04   +0.113   2.432       ATOM   31   O47   URI   1   2.574   −2.719   1.357   +0.16   −0.08   −0.537   2.432       ATOM   32   H47   URI   1   1.690   −2.725   1.782   +0.11   +0.02   +0.424   2.432       ATOM   33   C43   URI   1   1.749   −4.810   0.485   −0.18   +0.03   +0.113   2.432       ATOM   34   O48   URI   1   2.544   −5.564   1.392   +0.11   −0.18   −0.537   2.432       ATOM   35   H48   URI   1   2.343   −5.186   2.271   +0.11   +0.10   +0.424   2.432       ATOM   36   C46   URI   1   1.479   −5.627   −0.809   −0.24   +0.04   +0.113   2.432       ATOM   37   C42   URI   1   0.620   −6.879   −0.574   −0.28   +0.03   +0.113   2.432       ATOM   38   O39   URI   1   0.834   −7.813   −1.627   +0.00   −0.13   −0.537   2.432       ATOM   39   H39   URI   1   1.489   −8.477   −1.312   +0.11   +0.04   +0.424   2.432       ATOM   40   O40   URI   1   0.794   −4.786   −1.786   +0.17   −0.09   −0.227   2.432       ATOM   41   C12   URI   1   −1.660   −7.412   −5.586   −0.38   +0.05   +0.113   2.432       ATOM   42   O15   URI   1   −2.270   −7.184   −6.861   −0.30   −0.29   −0.537   2.432       ATOM   43   H15   URI   1   −2.052   −6.260   −7.086   −0.16   −0.07   +0.424   2.432       ATOM   44   C10   URI   1   −2.281   −8.707   −5.014   −0.35   +0.07   +0.113   2.432       ATOM   45   O11   URI   1   −3.626   −8.814   −5.417   −0.11   −0.53   −0.537   2.432       ATOM   46   H11   URI   1   −3.593   −8.758   −6.394   +0.07   +0.46   +0.424   2.432       TER       ENDMDL                     MODEL   3       USER   Run = 3       USER   Cluster Rank = 6       USER   Number of conformations in this cluster = 2       USER       USER   RMSD from reference structure = 3.258 A       USER       USER   Estimated Free Energy of Binding = −6.96 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +7.89e−06 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −10.52 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −11.63 kcal/mol       USER   (2) Final Internal Energy of Ligand = +1.11 kcal/mol       USER   (3) Torsional Free Energy = +4.67 kcal/mol       USER       USER       USER   DPF = doublecheck.dpf       USER   NEWDPF move doublecheck.pdbq       USER   NEWDPF about 1.052000 −3.904000 −4.439000       USER   NEWDPF tran0 −2.176665 −1.312923 −0.615493       USER   NEWDPF quat0 0.496769 −0.858574 0.126773 28.359330       USER   NEWDPF ndihe 15       USER   NEWDPF dihe0 −180.00 35.74 −110.29 75.46 180.00 −133.61 −76.62 −2.60           −36.64 5.92 116.52 −5.93 −8.61 −15.00 40.60       USER                                                             USER                   x   y   z   vdW   Elec   q   RMS       ATOM   1   C2   URI   1   −3.002   −8.524   −4.873   −0.35   +0.22   +0.296   3.258       ATOM   2   N3   URI   1   −3.067   −9.848   −4.519   −0.20   −0.22   −0.292   3.258       ATOM   3   C4   URI   1   −3.473   −10.353   −3.283   −0.27   +0.22   +0.346   3.258       ATOM   4   C5   URI   1   −3.833   −9.357   −2.323   −0.17   +0.00   +0.000   3.258       ATOM   5   C6   URI   1   −3.777   −8.060   −2.662   −0.21   −0.02   −0.050   3.258       ATOM   6   N1   URI   1   −3.352   −7.619   −3.911   −0.18   +0.02   +0.039   3.258       ATOM   7   O8   URI   1   −3.468   −11.573   −3.124   +0.09   −0.27   −0.396   3.258       ATOM   8   O7   URI   1   −2.634   −8.171   −5.995   −0.26   −0.32   −0.396   3.258       ATOM   9   H3   URI   1   −2.795   −10.518   −5.217   +0.09   +0.37   +0.393   3.258       ATOM   10   C9   URI   1   −3.291   −6.186   −4.218   −0.29   +0.07   +0.174   3.258       ATOM   11   O14   URI   1   −1.921   −5.815   −4.125   +0.05   −0.05   −0.227   3.258       ATOM   12   C13   URI   1   −1.826   −4.384   −3.893   −0.32   +0.03   +0.113   3.258       ATOM   13   C16   URI   1   −0.761   −4.133   −2.825   −0.26   +0.06   +0.113   3.258       ATOM   14   O17   URI   1   −0.397   −2.767   −2.888   −0.26   −0.57   −0.368   3.258       ATOM   15   P18   URI   1   0.890   −1.967   −2.449   −0.29   +1.08   +1.210   3.258       ATOM   16   O19   URI   1   0.453   −0.854   −1.559   +0.08   −0.29   −0.850   3.258       ATOM   17   O20   URI   1   1.897   −2.942   −1.922   +0.12   −0.46   −0.850   3.258       ATOM   18   O21   URI   1   1.224   −1.399   −3.901   −0.36   −0.90   −0.510   3.258       ATOM   19   P22   URI   1   2.110   −1.949   −5.113   −0.58   +1.60   +1.210   3.258       ATOM   20   O25   URI   1   2.162   −1.051   −6.294   −0.37   −1.45   −0.850   3.258       ATOM   21   O24   URI   1   3.359   −2.323   −4.401   −0.02   −0.86   −0.850   3.258       ATOM   22   O23   URI   1   1.316   −3.252   −5.642   −0.13   −0.36   −0.368   3.258       ATOM   23   C37   URI   1   2.375   −4.064   −6.098   −0.42   +0.18   +0.227   3.258       ATOM   24   C45   URI   1   1.850   −5.206   −7.022   −0.45   +0.09   +0.211   3.258       ATOM   25   N41   URI   1   1.032   −4.619   −8.118   −0.22   −0.06   −0.650   3.258       ATOM   26   H41   URI   1   0.023   −4.690   −7.988   +0.09   −0.49   +0.440   3.258       ATOM   27   C49   URI   1   1.556   −3.962   −9.158   −0.75   +0.20   +0.396   3.258       ATOM   28   O38   URI   1   2.766   −3.830   −9.351   −0.11   −0.32   −0.396   3.258       ATOM   29   C50   URI   1   0.550   −3.357   −10.132   −0.67   +0.00   +0.000   3.258       ATOM   30   C44   URI   1   1.071   −6.266   −6.182   −0.38   +0.03   +0.113   3.258       ATOM   31   O47   URI   1   0.755   −7.399   −6.986   −0.03   −0.19   −0.537   3.258       ATOM   32   H47   URI   1   0.488   −8.125   −6.384   +0.08   +0.18   +0.424   3.258       ATOM   33   C43   URI   1   1.873   −6.755   −4.949   −0.42   +0.06   +0.113   3.258       ATOM   34   O48   URI   1   1.039   −7.597   −4.162   +0.05   −0.24   −0.537   3.258       ATOM   35   H48   URI   1   1.042   −8.455   −4.630   +0.16   +0.25   +0.424   3.258       ATOM   36   C46   URI   1   2.381   −5.552   −4.107   −0.34   +0.07   +0.113   3.258       ATOM   37   C42   URI   1   3.314   −5.962   −2.956   −0.52   +0.09   +0.113   3.258       ATOM   38   O39   URI   1   2.549   −6.524   −1.895   −0.03   −0.27   −0.537   3.258       ATOM   39   H39   URI   1   2.206   −7.395   −2.200   +0.05   +0.15   +0.424   3.258       ATOM   40   O40   URI   1   3.107   −4.622   −4.967   +0.07   −0.20   −0.227   3.258       ATOM   41   C12   URI   1   −3.225   −3.948   −3.457   −0.45   +0.00   +0.113   3.258       ATOM   42   O15   URI   1   −3.900   −3.326   −4.555   +0.03   −0.08   −0.537   3.258       ATOM   43   H15   URI   1   −3.234   −3.269   −5.265   +0.03   −0.20   +0.424   3.258       ATOM   44   C10   URI   1   −3.954   −5.282   −3.176   −0.45   +0.01   +0.113   3.258       ATOM   45   O11   URI   1   −5.330   −5.144   −3.444   −0.16   +0.00   −0.537   3.258       ATOM   46   H11   URI   1   −5.757   −5.831   −2.892   +0.07   +0.03   +0.424   3.258       TER       ENDMDL                     MODEL   20       USER   Run = 20       USER   Cluster Rank = 6       USER   Number of conformations in this cluster = 2       USER       USER   RMSD from reference structure = 3.718 A       USER       USER   Estimated Free Energy of Binding = −6.08 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +3.49e−05 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −9.20 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −10.75 kcal/mol       USER   (2) Final Internal Energy of Ligand = +1.55 kcal/mol       USER   (3) Torsional Free Energy = +4.67 kcal/mol       USER       USER       USER   DPF = doublecheck.dpf       USER   NEWDPF move doublecheck.pdbq       USER   NEWDPF about 1.052000 −3.904000 −4.439000       USER   NEWDPF tran0 1.375337 −2.251698 −1.808440       USER   NEWDPF quat0 −0.055625 0.125720 −0.990505 24.182573       USER   NEWDPF ndihe 15       USER   NEWDPF dihe0 106.16 127.61 110.94 44.57 −158.74 157.62 −75.54 −23.00 −0.70           154.13 −15.99 −89.63 41.08 16.72 0.43       USER                                                             USER                   x   y   z   vdW   Elec   q   RMS       ATOM   1   C2   URI   1   −4.251   −8.385   −3.050   −0.27   +0.18   +0.296   3.718       ATOM   2   N3   URI   1   −4.629   −9.500   −2.346   −0.12   −0.16   −0.292   3.718       ATOM   3   C4   URI   1   −4.492   −9.694   −0.970   −0.11   +0.12   +0.346   3.718       ATOM   4   C5   URI   1   −3.884   −8.604   −0.274   −0.08   +0.00   +0.000   3.718       ATOM   5   C6   URI   1   −3.515   −7.507   −0.953   −0.11   −0.01   −0.050   3.718       ATOM   6   N1   URI   1   −3.669   −7.379   −2.329   −0.10   +0.01   +0.039   3.718       ATOM   7   O8   URI   1   −4.877   −10.761   −0.493   +0.20   −0.13   −0.396   3.718       ATOM   8   O7   URI   1   −4.416   −8.301   −4.268   −0.12   −0.39   −0.396   3.718       ATOM   9   H3   URI   1   −5.043   −10.249   −2.872   +0.10   +0.31   +0.393   3.718       ATOM   10   C9   URI   1   −3.228   −6.164   −3.023   −0.28   +0.04   +0.174   3.718       ATOM   11   O14   URI   1   −1.822   −6.077   −2.822   +0.15   −0.05   −0.227   3.718       ATOM   12   C13   URI   1   −1.397   −4.698   −3.000   −0.27   +0.04   +0.113   3.718       ATOM   13   C16   URI   1   −0.401   −4.349   −1.893   −0.17   +0.04   +0.113   3.718       ATOM   14   O17   URI   1   −0.260   −2.942   −1.865   +0.09   −0.20   −0.368   3.718       ATOM   15   P18   URI   1   0.892   −1.959   −2.311   −0.29   +0.97   +1.210   3.718       ATOM   16   O19   URI   1   0.259   −0.675   −2.725   −0.05   −0.83   −0.850   3.718       ATOM   17   O20   URI   1   1.929   −1.923   −1.231   +0.11   −0.25   −0.850   3.718       ATOM   18   O21   URI   1   1.317   −2.793   −3.602   −0.16   −0.67   −0.510   3.718       ATOM   19   P22   URI   1   1.702   −2.375   −5.096   −0.44   +1.73   +1.210   3.718       ATOM   20   O25   URI   1   1.027   −1.145   −5.583   −0.79   −1.96   −0.850   3.718       ATOM   21   O24   URI   1   3.183   −2.441   −5.034   −0.02   −0.93   −0.850   3.718       ATOM   22   O23   URI   1   1.093   −3.550   −6.021   −0.04   −0.23   −0.368   3.718       ATOM   23   C37   URI   1   2.265   −4.158   −6.516   −0.44   +0.16   +0.227   3.718       ATOM   24   C45   URI   1   1.926   −5.418   −7.371   −0.50   +0.10   +0.211   3.718       ATOM   25   N41   URI   1   0.951   −5.048   −8.433   −0.31   −0.08   −0.650   3.718       ATOM   26   H41   URI   1   −0.019   −5.293   −8.232   −0.20   −0.25   +0.440   3.718       ATOM   27   C49   URI   1   1.283   −4.362   −9.532   −0.75   +0.17   +0.396   3.718       ATOM   28   O38   URI   1   2.434   −4.023   −9.811   +0.01   −0.28   −0.396   3.718       ATOM   29   C50   URI   1   0.126   −4.002   −10.459   −0.41   +0.00   +0.000   3.718       ATOM   30   C44   URI   1   1.418   −6.574   −6.454   −0.45   +0.04   +0.113   3.718       ATOM   31   O47   URI   1   1.288   −7.779   −7.204   −0.06   −0.25   −0.537   3.718       ATOM   32   H47   URI   1   2.137   −8.264   −7.133   +0.05   +0.22   +0.424   3.718       ATOM   33   C43   URI   1   2.366   −6.846   −5.259   −0.49   +0.06   +0.113   3.718       ATOM   34   O48   URI   1   1.758   −7.801   −4.397   +0.05   −0.27   −0.537   3.718       ATOM   35   H48   URI   1   2.461   −8.045   −3.763   +0.09   +0.22   +0.424   3.718       ATOM   36   C46   URI   1   2.672   −5.533   −4.485   −0.37   +0.08   +0.113   3.718       ATOM   37   C42   URI   1   3.727   −5.706   −3.381   −0.57   +0.11   +0.113   3.718       ATOM   38   O39   URI   1   3.405   −4.871   −2.274   −0.01   −0.47   −0.537   3.718       ATOM   39   H39   URI   1   3.538   −3.936   −2.553   +0.10   +0.40   +0.424   3.718       ATOM   40   O40   URI   1   3.152   −4.516   −5.415   +0.06   −0.21   −0.227   3.718       ATOM   41   C12   URI   1   −2.677   −3.866   −2.938   −0.38   +0.01   +0.113   3.718       ATOM   42   O15   URI   1   −3.078   −3.498   −4.262   +0.00   −0.02   −0.537   3.718       ATOM   43   H15   URI   1   −2.246   −3.331   −4.743   −0.10   −0.09   +0.424   3.718       ATOM   44   C10   URI   1   −3.736   −4.859   −2.405   −0.39   +0.00   +0.113   3.718       ATOM   45   O11   URI   1   −5.005   −4.529   −2.919   −0.16   +0.07   −0.537   3.718       ATOM   46   H11   URI   1   −5.602   −4.575   −2.143   +0.05   −0.10   +0.424   3.718       TER       ENDMDL                     MODEL   48       USER   Run = 48       USER   Cluster Rank = 7       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 2.803 A       USER       USER   Estimated Free Energy of Binding = −7.10 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +6.25e−06 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −10.39 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −11.77 kcal/mol       USER   (2) Final Internal Energy of Ligand = +1.38 kcal/mol       USER   (3) Torsional Free Energy = +4.67 kcal/mol       USER       USER       USER   DPF = doublecheck.dpf       USER   NEWDPF move doublecheck.pdbq       USER   NEWDPF about 1.052000 −3.904000 −4.439000       USER   NEWDPF tran0 1.734235 −3.854925 −5.487807       USER   NEWDPF quat0 0.600624 0.720507 0.346585 −14.963886       USER   NEWDPF ndihe 15       USER   NEWDPF dihe0 61.40 40.92 115.43 −103.53 35.09 178.17 −73.73 7.54 −10.13           177.18 114.02 −160.77 −4.13 −9.26 −5.27       USER                                                             USER                   x   y   z   vdW   Elec   q   RMS       ATOM   1   C2   URI   1   −1.319   −11.641   −6.418   −0.66   +0.24   +0.296   2.803       ATOM   2   N3   URI   1   −1.489   −12.714   −5.579   −0.41   −0.21   −0.292   2.803       ATOM   3   C4   URI   1   −1.617   −12.664   −4.190   −0.62   +0.25   +0.346   2.803       ATOM   4   C5   URI   1   −1.545   −11.350   −3.634   −0.45   +0.00   +0.000   2.803       ATOM   5   C6   URI   1   −1.383   −10.294   −4.446   −0.36   −0.03   −0.050   2.803       ATOM   6   N1   URI   1   −1.251   −10.411   −5.825   −0.33   +0.03   +0.039   2.803       ATOM   7   O8   URI   1   −1.757   −13.725   −3.582   −0.12   −0.29   −0.396   2.803       ATOM   8   O7   URI   1   −1.220   −11.782   −7.637   −0.24   −0.29   −0.396   2.803       ATOM   9   H3   URI   1   −1.524   −13.622   −6.007   −0.25   +0.08   +0.393   2.803       ATOM   10   C9   URI   1   −1.055   −9.222   −6.662   −0.53   +0.10   +0.174   2.803       ATOM   11   O14   URI   1   0.100   −8.564   −6.157   −0.02   −0.11   −0.227   2.803       ATOM   12   C13   URI   1   0.066   −7.165   −6.552   −0.44   +0.03   +0.113   2.803       ATOM   13   C16   URI   1   0.485   −6.311   −5.356   −0.31   +0.03   +0.113   2.803       ATOM   14   O17   URI   1   0.700   −4.991   −5.820   +0.20   −0.03   −0.368   2.803       ATOM   15   P18   URI   1   1.621   −3.807   −5.329   −0.33   +0.98   +1.210   2.803       ATOM   16   O19   URI   1   3.006   −4.078   −5.809   +0.05   −0.81   −0.850   2.803       ATOM   17   O20   URI   1   0.977   −2.513   −5.720   −0.37   −1.34   −0.850   2.803       ATOM   18   O21   URI   1   1.508   −4.154   −3.777   +0.10   −0.40   −0.510   2.803       ATOM   19   P22   URI   1   0.525   −3.662   −2.615   −0.20   +0.90   +1.210   2.803       ATOM   20   O25   URI   1   −0.384   −2.556   −3.007   −0.28   −1.65   −0.850   2.803       ATOM   21   O24   URI   1   −0.029   −4.957   −2.149   +0.17   −0.31   −0.850   2.803       ATOM   22   O23   URI   1   1.498   −3.000   −1.509   +0.14   −0.16   −0.368   2.803       ATOM   23   C37   URI   1   1.194   −3.768   −0.367   −0.15   +0.06   +0.227   2.803       ATOM   24   C45   URI   1   1.469   −2.964   0.941   −0.12   +0.02   +0.211   2.803       ATOM   25   N41   URI   1   0.745   −1.664   0.884   −0.06   +0.04   −0.650   2.803       ATOM   26   H41   URI   1   1.313   −0.867   0.598   +0.11   −0.03   +0.440   2.803       ATOM   27   C49   URI   1   −0.569   −1.543   1.098   −0.23   −0.11   +0.396   2.803       ATOM   28   O38   URI   1   −1.303   −2.476   1.425   +0.11   +0.13   −0.396   2.803       ATOM   29   C50   URI   1   −1.142   −0.141   0.908   −0.41   +0.00   +0.000   2.803       ATOM   30   C44   URI   1   3.005   −2.796   1.159   −0.21   +0.02   +0.113   2.803       ATOM   31   O47   URI   1   3.263   −2.230   2.441   +0.17   −0.06   −0.537   2.803       ATOM   32   H47   URI   1   2.716   −2.715   3.095   +0.11   +0.04   +0.424   2.803       ATOM   33   C43   URI   1   3.771   −4.139   1.059   −0.34   +0.06   +0.113   2.803       ATOM   34   O48   URI   1   5.168   −3.879   1.118   −0.14   −0.49   −0.537   2.803       ATOM   35   H48   URI   1   5.367   −3.813   2.073   +0.06   +0.30   +0.424   2.803       ATOM   36   C46   URI   1   3.412   −4.884   −0.258   −0.39   +0.07   +0.113   2.803       ATOM   37   C42   URI   1   4.018   −6.293   −0.348   −0.51   +0.10   +0.113   2.803       ATOM   38   O39   URI   1   4.797   −6.406   −1.533   −0.58   −0.87   −0.537   2.803       ATOM   39   H39   URI   1   4.190   −6.316   −2.303   +0.05   +0.51   +0.424   2.803       ATOM   40   O40   URI   1   1.963   −5.007   −0.372   +0.13   −0.09   −0.227   2.803       ATOM   41   C12   URI   1   −1.372   −6.904   −7.000   −0.02   +0.01   +0.113   2.803       ATOM   42   O15   URI   1   −1.439   −6.900   −8.429   −0.07   −0.11   −0.537   2.803       ATOM   43   H15   URI   1   −2.387   −6.806   −8.640   +0.01   +0.18   +0.424   2.803       ATOM   44   C10   URI   1   −2.141   −8.154   −6.515   −0.48   +0.07   +0.113   2.803       ATOM   45   O11   URI   1   −3.219   −8.421   −7.381   −0.26   −0.46   −0.537   2.803       ATOM   46   H11   URI   1   −2.801   −8.563   −8.255   +0.06   +0.25   +0.424   2.803       TER       ENDMDL                     MODEL   12       USER   Run = 12       USER   Cluster Rank = 8       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 2.438 A       USER       USER   Estimated Free Energy of Binding = −9.86 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +5.96e−08 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −10.39 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −14.53 kcal/mol       USER   (2) Final Internal Energy of Ligand = +4.13 kcal/mol       USER   (3) Torsional Free Energy = +4.67 kcal/mol       USER       USER       USER   DPF = doublecheck.dpf       USER   NEWDPF move doublecheck.pdbq       USER   NEWDPF about 1.052000 −3.904000 −4.439000       USER   NEWDPF tran0 2.027481 −4.418641 −5.669839       USER   NEWDPF quat0 0.715626 −0.186973 0.672994 −11.767848       USER   NEWDPF ndihe 15       USER   NEWDPF dihe0 78.04 51.41 −179.93 −35.75 120.30 −174.84 120.63 34.34 162.64           142.58 1.56 179.38 −20.06 −76.82 9.58       USER                                                             USER                   x   y   z   vdW   Elec   q   RMS       ATOM   1   C2   URI   1   −1.663   −11.972   −6.043   −0.55   +0.24   +0.296   2.438       ATOM   2   N3   URI   1   −1.716   −13.059   −5.207   −0.32   −0.20   −0.292   2.438       ATOM   3   C4   URI   1   −1.535   −13.045   −3.822   −0.64   +0.24   +0.346   2.438       ATOM   4   C5   URI   1   −1.256   −11.756   −3.272   −0.47   +0.00   +0.000   2.438       ATOM   5   C6   URI   1   −1.206   −10.687   −4.081   −0.22   −0.03   −0.050   2.438       ATOM   6   N1   URI   1   −1.386   −10.768   −5.458   −0.34   +0.03   +0.039   2.438       ATOM   7   O8   URI   1   −1.608   −14.114   −3.217   −0.11   −0.30   −0.396   2.438       ATOM   8   O7   URI   1   −1.842   −12.080   −7.257   −0.21   −0.22   −0.396   2.438       ATOM   9   H3   URI   1   −1.904   −13.949   −5.632   −0.28   +0.10   +0.393   2.438       ATOM   10   C9   URI   1   −1.299   −9.567   −6.297   −0.51   +0.11   +0.174   2.438       ATOM   11   O14   URI   1   0.074   −9.195   −6.322   −0.07   −0.13   −0.227   2.438       ATOM   12   C13   URI   1   0.182   −7.786   −6.662   −0.51   +0.04   +0.113   2.438       ATOM   13   C16   URI   1   1.228   −7.145   −5.751   −0.45   +0.05   +0.113   2.438       ATOM   14   O17   URI   1   2.428   −7.018   −6.490   −0.02   −0.21   −0.368   2.438       ATOM   15   P18   URI   1   3.915   −6.671   −6.091   −0.54   +1.10   +1.210   2.438       ATOM   16   O19   URI   1   4.373   −7.694   −5.108   −0.25   −0.77   −0.850   2.438       ATOM   17   O20   URI   1   4.712   −6.488   −7.345   +0.36   −1.04   −0.850   2.438       ATOM   18   O21   URI   1   3.562   −5.313   −5.334   +0.02   −0.49   −0.510   2.438       ATOM   19   P22   URI   1   4.289   −4.486   −4.176   −0.54   +1.46   +1.210   2.438       ATOM   20   O25   URI   1   4.841   −5.319   −3.078   −0.18   −1.39   −0.850   2.438       ATOM   21   O24   URI   1   5.185   −3.612   −4.974   −0.19   −1.55   −0.850   2.438       ATOM   22   O23   URI   1   3.107   −3.640   −3.472   +0.06   −0.32   −0.368   2.438       ATOM   23   C37   URI   1   2.150   −4.644   −3.221   −0.29   +0.15   +0.227   2.438       ATOM   24   C45   URI   1   0.757   −4.252   −3.806   −0.25   +0.17   +0.211   2.438       ATOM   25   N41   URI   1   0.904   −3.913   −5.248   −0.18   −0.49   −0.650   2.438       ATOM   26   H41   URI   1   0.699   −4.676   −5.892   −0.12   +0.03   +0.440   2.438       ATOM   27   C49   URI   1   1.191   −2.684   −5.691   −0.36   +0.54   +0.396   2.438       ATOM   28   O38   URI   1   1.426   −1.724   −4.955   −0.49   −0.74   +0.396   2.438       ATOM   29   C50   URI   1   1.212   −2.518   −7.207   −0.56   +0.00   +0.000   2.438       ATOM   30   C44   URI   1   0.126   −3.095   −2.970   −0.12   +0.15   +0.113   2.438       ATOM   31   O47   URI   1   −1.218   −2.864   −3.382   −0.26   −1.00   −0.537   2.438       ATOM   32   H47   URI   1   −1.731   −3.677   −3.188   +0.07   +0.23   +0.424   2.438       ATOM   33   C43   URI   1   0.123   −3.393   −1.449   −0.17   +0.04   +0.113   2.438       ATOM   34   O48   URI   1   −0.326   −2.236   −0.754   +0.14   −0.07   −0.537   2.438       ATOM   35   H48   URI   1   −1.287   −2.375   −0.637   +0.08   −0.04   +0.424   2.438       ATOM   36   C46   URI   1   1.540   −3.804   −0.962   −0.19   +0.04   +0.113   2.438       ATOM   37   C42   URI   1   1.574   −4.262   0.505   −0.15   +0.03   +0.113   2.438       ATOM   38   O39   URI   1   2.391   −3.379   1.265   +0.16   −0.11   −0.537   2.438       ATOM   39   H39   URI   1   2.734   −2.685   0.656   +0.10   +0.09   +0.424   2.438       ATOM   40   O40   URI   1   2.045   −4.896   −1.788   +0.12   −0.12   −0.227   2.438       ATOM   41   C12   URI   1   −1.219   −7.210   −6.463   −0.40   +0.02   +0.113   2.438       ATOM   42   O15   URI   1   −1.864   −7.061   −7.733   −0.15   −0.15   −0.537   2.438       ATOM   43   H15   URI   1   −2.016   −6.102   −7.831   −0.21   −0.10   +0.424   2.438       ATOM   44   C10   URI   1   −1.972   −8.326   −5.704   −0.39   +0.07   +0.113   2.438       ATOM   45   O11   URI   1   −3.340   −8.297   −6.038   −0.23   −0.64   −0.537   2.438       ATOM   46   H11   URI   1   −3.611   −9.239   −6.037   +0.08   +0.41   +0.424   2.438       TER       ENDMDL                     MODEL   39       USER   Run = 39       USER   Cluster Rank = 9       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 5.527 A       USER       USER   Estimated Free Energy of Binding = −6.98 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +7.71e−06 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −9.79 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −11.64 kcal/mol       USER   (2) Final Internal Energy of Ligand = +1.86 kcal/mol       USER   (3) Torsional Free Energy = +4.67 kcal/mol       USER       USER       USER   DPF = doublecheck.dpf       USER   NEWDPF move doublecheck.pdbq       USER   NEWDPF about 1.052000 −3.904000 −4.439000       USER   NEWDPF tran0 −2.581537 −7.991511 −5.345211       USER   NEWDPF quat0 −0.672399 0.359027 −0.647286 107.092580       USER   NEWDPF ndihe 15       USER   NEWDPF dihe0 179.88 −176.50 135.25 132.56 128.87 10.03 −32.61 −5.92 −41.19           −23.36 118.22 −42.55 −86.27 −89.07 32.56       USER                                                             USER                   x   y   z   vdW   Elec   q   RMS       ATOM   1   C2   URI   1   −7.212   −5.146   1.079   −0.65   −0.14   +0.296   5.527       ATOM   2   N3   URI   1   −6.951   −4.836   2.390   −0.41   +0.13   −0.292   5.527       ATOM   3   C4   URI   1   −5.712   −4.473   2.921   −0.57   −0.12   +0.346   5.527       ATOM   4   C5   URI   1   −4.643   −4.448   1.973   −0.35   +0.00   +0.000   5.527       ATOM   5   C6   URI   1   −4.890   −4.745   0.689   −0.37   +0.02   −0.050   5.527       ATOM   6   N1   URI   1   −6.148   −5.111   0.222   −0.30   −0.01   +0.039   5.527       ATOM   7   O8   URI   1   −5.645   −4.232   4.126   −0.19   −0.01   −0.396   5.527       ATOM   8   O7   URI   1   −8.343   −5.452   0.699   −0.19   +0.26   −0.396   5.527       ATOM   9   H3   URI   1   −7.725   −4.875   3.028   +0.08   −0.24   +0.393   5.527       ATOM   10   C9   URI   1   −6.354   −5.446   −1.191   −0.54   −0.04   +0.174   5.527       ATOM   11   O14   URI   1   −6.227   −6.860   −1.290   +0.07   −0.02   −0.227   5.527       ATOM   12   C13   URI   1   −5.895   −7.217   −2.659   −0.42   +0.05   +0.113   5.527       ATOM   13   C16   URI   1   −4.806   −8.289   −2.632   −0.27   +0.06   +0.113   5.527       ATOM   14   O17   URI   1   −5.442   −9.552   −2.578   +0.11   −0.28   −0.368   5.527       ATOM   15   P18   URI   1   −5.343   −10.854   −3.464   −0.14   +1.22   +1.210   5.527       ATOM   16   O19   URI   1   −6.540   −11.694   −3.176   −0.20   −1.05   −0.850   5.527       ATOM   17   O20   URI   1   −5.091   −10.444   −4.883   −0.07   −1.05   −0.850   5.527       ATOM   18   O21   URI   1   −4.068   −11.454   −2.718   +0.12   −0.31   −0.510   5.527       ATOM   19   P22   URI   1   −2.493   −11.277   −2.930   −0.34   +0.70   +1.210   5.527       ATOM   20   O25   URI   1   −1.683   −11.456   −1.699   +0.01   −0.43   −0.850   5.527       ATOM   21   O24   URI   1   −2.268   −12.153   −4.108   −0.07   −0.69   −0.850   5.527       ATOM   22   O23   URI   1   −2.303   −9.718   −3.305   +0.11   −0.19   −0.368   5.527       ATOM   23   C37   URI   1   −1.119   −9.752   −4.071   −0.08   +0.13   +0.227   5.527       ATOM   24   C45   URI   1   −0.548   −8.317   −4.286   −0.25   +0.09   +0.211   5.527       ATOM   25   N41   URI   1   −0.386   −7.646   −2.967   −0.18   −0.22   −0.650   5.527       ATOM   26   H41   URI   1   −1.239   −7.579   −2.411   +0.11   +0.13   +0.440   5.527       ATOM   27   C49   URI   1   0.793   −7.237   −2.487   −0.31   +0.13   +0.396   5.527       ATOM   28   O38   URI   1   1.854   −7.314   −3.108   +0.06   −0.17   −0.396   5.527       ATOM   29   C50   URI   1   0.765   −6.651   −1.078   −0.28   +0.00   +0.000   5.527       ATOM   30   C44   URI   1   −1.455   −7.515   −5.270   −0.35   +0.04   +0.113   5.527       ATOM   31   O47   URI   1   −0.838   −6.277   −5.614   +0.15   +0.03   −0.537   5.527       ATOM   32   H47   URI   1   −1.306   −5.921   −6.398   −0.15   −0.35   +0.424   5.527       ATOM   33   C43   URI   1   −1.746   −8.292   −6.579   −0.48   +0.06   +0.113   5.527       ATOM   34   O48   URI   1   −2.694   −7.561   −7.347   −0.34   −0.41   −0.537   5.527       ATOM   35   H48   URI   1   −3.348   −8.229   −7.634   +0.06   +0.37   +0.424   5.527       ATOM   36   C46   URI   1   −2.282   −9.718   −6.268   −0.50   +0.08   +0.113   5.527       ATOM   37   C42   URI   1   −2.444   −10.596   −7.519   −0.65   +0.07   +0.113   5.527       ATOM   38   O39   URI   1   −1.164   −10.898   −8.064   −0.23   −0.39   −0.537   5.527       ATOM   39   H39   URI   1   −0.636   −10.067   −8.070   +0.06   +0.32   +0.424   5.527       ATOM   40   O40   URI   1   −1.368   −10.397   −5.356   −0.02   −0.16   −0.227   5.527       ATOM   41   C12   URI   1   −5.439   −5.917   −3.320   −0.52   +0.02   +0.113   5.527       ATOM   42   O15   URI   1   −6.495   −5.391   −4.131   +0.48   +0.10   −0.537   5.527       ATOM   43   H15   URI   1   −7.278   −5.371   −3.548   −0.21   −0.17   +0.424   5.527       ATOM   44   C10   URI   1   −5.256   −4.945   −2.132   −0.57   −0.02   +0.113   5.527       ATOM   45   O11   URI   1   −5.523   −3.625   −2.545   −0.09   +0.21   −0.537   5.527       ATOM   46   H11   URI   1   −5.813   −3.167   −1.729   −0.28   −0.27   +0.424   5.527       TER       ENDMDL                     MODEL   28       USER   Run = 28       USER   Cluster Rank = 10       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 4.357 A       USER       USER   Estimated Free Energy of Binding = −6.17 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +3.00e−05 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −9.65 kcal/mol [= (1) + (2)]       USER       USER   (1) Final intermolecular Energy = −10.84 kcal/mol       USER   (2) Final Internal Energy of Ligand = +1.19 kcal/mol       USER   (3) Torsional Free Energy = +4.67 kcal/mol       USER       USER       USER   DPF = doublecheck.dpf       USER   NEWDPF move doublecheck.pdbq       USER   NEWDPF about 1.052000 −3.904000 −4.439000       USER   NEWDPF tran0 −3.037622 −8.510808 −5.038720       USER   NEWDPF quat0 0.695391 −0.504554 −0.511720 −156.491601       USER   NEWDPF ndihe 15       USER   NEWDPF dihe0 −149.28 180.00 −16.61 29.62 −70.80 118.86 −46.37 51.32 1.56           113.23 121.73 −170.31 −41.23 −90.40 −2.06       USER                                                             USER                   x   y   z   vdW   Elec   q   RMS       ATOM   1   C2   URI   1   4.594   −5.195   −3.786   −0.60   +0.39   +0.296   4.357       ATOM   2   N3   URI   1   5.322   −4.201   −4.390   −0.40   −0.48   −0.292   4.357       ATOM   3   C4   URI   1   4.808   −3.129   −5.122   −0.66   +0.57   +0.346   4.357       ATOM   4   C5   URI   1   3.383   −3.117   −5.236   −0.51   +0.00   +0.000   4.357       ATOM   5   C6   URI   1   2.663   −4.081   −4.644   −0.36   −0.04   −0.050   4.357       ATOM   6   N1   URI   1   3.237   −5.131   −3.936   −0.25   +0.03   +0.039   4.357       ATOM   7   O8   URI   1   5.602   −2.324   −5.608   −0.10   −0.89   −0.396   4.357       ATOM   8   O7   URI   1   5.137   −6.102   −3.154   −0.39   −0.69   −0.396   4.357       ATOM   9   H3   URI   1   6.321   −4.251   −4.297   +0.01   +0.77   +0.393   4.357       ATOM   10   C9   URI   1   2.399   −6.171   −3.327   −0.39   +0.10   +0.174   4.357       ATOM   11   O14   URI   1   1.670   −6.771   −4.391   +0.04   −0.11   −0.227   4.357       ATOM   12   C13   URI   1   0.479   −7.408   −3.855   −0.30   +0.04   +0.113   4.357       ATOM   13   C16   URI   1   −0.699   −7.092   −4.778   −0.30   +0.03   +0.113   4.357       ATOM   14   O17   URI   1   −0.731   −8.078   −5.793   +0.05   −0.15   −0.368   4.357       ATOM   15   P18   URI   1   −1.774   −8.439   −6.921   −0.50   +0.66   +1.210   4.357       ATOM   16   O19   URI   1   −1.761   −7.336   −7.923   −0.12   −0.29   −0.850   4.357       ATOM   17   O20   URI   1   −1.495   −9.832   −7.396   −0.05   −0.53   −0.850   4.357       ATOM   18   O21   URI   1   −3.062   −8.309   −5.990   −0.27   −0.52   −0.510   4.357       ATOM   19   P22   URI   1   −3.795   −9.319   −4.990   −0.42   +1.11   +1.210   4.357       ATOM   20   O25   URI   1   −4.521   −10.428   −5.660   −0.16   −1.03   −0.850   4.357       ATOM   21   O24   URI   1   −2.698   −9.613   −4.034   +0.10   −0.53   −0.850   4.357       ATOM   22   O23   URI   1   −4.962   −8.441   −4.303   −0.20   −0.48   −0.368   4.357       ATOM   23   C37   URI   1   −4.489   −8.324   −2.980   −0.28   +0.14   +0.227   4.357       ATOM   24   C45   URI   1   −5.365   −9.157   −1.994   −0.21   +0.11   +0.211   4.357       ATOM   25   N41   URI   1   −5.452   −10.563   −2.477   −0.16   −0.49   −0.650   4.357       ATOM   26   H41   URI   1   −6.019   −10.697   −3.314   +0.08   +0.60   +0.440   4.357       ATOM   27   C49   URI   1   −4.773   −11.575   −1.925   −0.18   +0.21   +0.396   4.357       ATOM   28   O38   URI   1   −4.059   −11.463   −0.928   +0.19   −0.15   −0.396   4.357       ATOM   29   C50   URI   1   −4.926   −12.926   −2.617   −0.24   +0.00   +0.000   4.357       ATOM   30   C44   URI   1   −6.764   −8.488   −1.816   −0.22   +0.05   +0.113   4.357       ATOM   31   O47   URI   1   −7.493   −9.137   −0.778   +0.10   −0.16   −0.537   4.357       ATOM   32   H47   URI   1   −8.433   −8.873   −0.867   +0.09   +0.10   +0.424   4.357       ATOM   33   C43   URI   1   −6.661   −6.981   −1.467   −0.41   +0.01   +0.113   4.357       ATOM   34   O48   URI   1   −7.968   −6.418   −1.471   −0.08   +0.16   −0.537   4.357       ATOM   35   H48   URI   1   −7.866   −5.560   −1.928   −0.23   −0.23   +0.424   4.357       ATOM   36   C46   URI   1   −5.747   −6.239   −2.481   −0.51   +0.02   +0.113   4.357       ATOM   37   C42   URI   1   −5.480   −4.773   −2.105   −0.62   −0.02   +0.113   4.357       ATOM   38   O39   URI   1   −4.577   −4.194   −3.040   −0.14   +0.07   −0.537   4.357       ATOM   39   H39   URI   1   −4.630   −3.216   −2.945   −0.23   −0.18   +0.424   4.357       ATOM   40   O40   URI   1   −4.462   −6.923   −2.575   +0.09   −0.07   −0.227   4.357       ATOM   41   C12   URI   1   0.307   −6.835   −2.449   −0.27   +0.04   +0.113   4.357       ATOM   42   O15   URI   1   0.769   −7.784   −1.482   −0.01   −0.13   −0.537   4.357       ATOM   43   H15   URI   1   0.312   −8.617   −1.704   +0.06   +0.11   +0.424   4.357       ATOM   44   C10   URI   1   1.289   −5.642   −2.416   −0.25   +0.05   +0.113   4.357       ATOM   45   O11   URI   1   1.772   −5.452   −1.106   +0.12   −0.22   −0.537   4.357       ATOM   46   H11   URI   1   0.972   −5.500   −0.542   +0.11   +0.12   +0.424   4.357       TER       ENDMDL                     MODEL   44       USER   Run = 44       USER   Cluster Rank = 11       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 3.877 A       USER       USER   Estimated Free Energy of Binding = −6.56 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +1.55e−05 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −9.40 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −11.23 kcal/mol       USER   (2) Final Internal Energy of Ligand = +1.83 kcal/mol       USER   (3) Torsional Free Energy = +4.67 kcal/mol       USER       USER       USER   DPF = doublecheck.dpf       USER   NEWDPF move doublecheck.pdbq       USER   NEWDPF about 1.052000 −3.904000 −4.439000       USER   NEWDPF tran0 1.067488 −10.479574 −1.686235       USER   NEWDPF quat0 −0.579835 −0.808480 0.100755 −60.250381       USER   NEWDPF ndihe 15       USER   NEWDPF dihe0 28.25 −120.32 21.68 7.87 163.91 −185.40 −47.71 47.91 13.93           −177.91 55.17 −97.61 −132.85 −113.21 34.54       USER                                                             USER                   x   y   z   vdW   Elec   q   RMS       ATOM   1   C2   URI   1   −4.286   −16.450   −4.239   −0.35   +0.14   +0.296   3.877       ATOM   2   N3   URI   1   −4.173   −17.789   −4.512   −0.15   −0.08   −0.292   3.877       ATOM   3   C4   URI   1   −3.207   −18.658   −4.000   −0.28   +0.13   +0.346   3.877       ATOM   4   C5   URI   1   −2.261   −18.044   −3.123   −0.41   +0.00   +0.000   3.877       ATOM   5   C6   URI   1   −2.366   −16.736   −2.846   −0.43   −0.03   −0.050   3.877       ATOM   6   N1   URI   1   −3.347   −15.920   −3.398   −0.23   +0.02   +0.039   3.877       ATOM   7   O8   URI   1   −3.241   −19.837   −4.353   +0.13   −0.13   −0.396   3.877       ATOM   8   O7   URI   1   −5.177   −15.760   −4.735   −0.12   −0.19   −0.396   3.877       ATOM   9   H3   URI   1   −4.850   −18.182   −5.141   +0.04   +0.03   +0.393   3.877       ATOM   10   C9   URI   1   −3.400   −14.489   −3.075   −0.32   +0.12   +0.174   3.877       ATOM   11   O14   URI   1   −2.717   −13.816   −4.126   +0.06   −0.21   −0.227   3.877       ATOM   12   C13   URI   1   −2.269   −12.518   −3.652   −0.46   +0.08   +0.113   3.877       ATOM   13   C16   URI   1   −0.841   −12.285   −4.147   −0.50   +0.08   +0.113   3.877       ATOM   14   O17   URI   1   −0.879   −12.210   −5.559   −0.28   −0.32   −0.368   3.877       ATOM   15   P18   URI   1   −1.282   −11.071   −6.573   −0.69   +0.95   +1.210   3.877       ATOM   16   O19   URI   1   −0.345   −11.138   −7.731   −0.38   −0.90   −0.850   3.877       ATOM   17   O20   URI   1   −2.751   −11.175   −6.844   −0.22   −0.79   −0.850   3.877       ATOM   18   O21   URI   1   −0.876   −9.860   −5.618   −0.01   −0.32   −0.510   3.877       ATOM   19   P22   URI   1   −1.404   −8.358   −5.472   −0.37   +0.59   +1.210   3.877       ATOM   20   O25   URI   1   −2.456   −7.978   −6.448   −0.26   −0.64   −0.850   3.877       ATOM   21   O24   URI   1   −1.679   −8.298   −4.014   +0.11   −0.38   −0.850   3.877       ATOM   22   O23   URI   1   −0.140   −7.438   −5.876   +0.05   −0.11   −0.368   3.877       ATOM   23   C37   URI   1   0.384   −7.104   −4.611   −0.33   +0.08   +0.227   3.877       ATOM   24   C45   URI   1   0.232   −5.577   −4.325   −0.26   +0.07   +0.211   3.877       ATOM   25   N41   URI   1   −1.191   −5.180   −4.507   −0.17   −0.07   −0.650   3.877       ATOM   26   H41   URI   1   −1.510   −5.153   −5.475   −0.15   −0.30   +0.440   3.877       ATOM   27   C49   URI   1   −2.030   −4.960   −3.490   −0.34   +0.09   +0.396   3.877       ATOM   28   O38   URI   1   −1.701   −5.000   −2.304   +0.14   −0.08   −0.396   3.877       ATOM   29   C50   URI   1   −3.472   −4.648   −3.880   −0.53   +0.00   +0.000   3.877       ATOM   30   C44   URI   1   1.212   −4.759   −5.222   −0.30   +0.05   +0.113   3.877       ATOM   31   O47   URI   1   1.211   −3.389   −4.832   −0.19   −0.65   −0.537   3.877       ATOM   32   H47   URI   1   0.764   −3.329   −3.962   +0.09   +0.64   +0.424   3.877       ATOM   33   C43   URI   1   2.668   −5.285   −5.145   −0.38   +0.08   +0.113   3.877       ATOM   34   O48   URI   1   3.461   −4.586   −6.099   +0.02   −0.57   −0.537   3.877       ATOM   35   H48   URI   1   3.238   −5.001   −6.956   +0.09   +0.39   +0.424   3.877       ATOM   36   C46   URI   1   2.720   −6.815   −5.412   −0.53   +0.07   +0.113   3.877       ATOM   37   C42   URI   1   4.114   −7.426   −5.199   −0.74   +0.10   +0.113   3.877       ATOM   38   O39   URI   1   4.944   −7.129   −6.316   −0.15   −0.59   −0.537   3.877       ATOM   39   H39   URI   1   5.673   −7.791   −6.334   +0.01   +0.43   +0.424   3.877       ATOM   40   O40   URI   1   1.786   −7.499   −4.524   −0.01   −0.11   −0.227   3.877       ATOM   41   C12   URI   1   −2.371   −12.583   −2.128   −0.38   +0.06   +0.113   3.877       ATOM   42   O15   URI   1   −3.548   −11.894   −1.694   +0.16   −0.25   −0.537   3.877       ATOM   43   H15   URI   1   −3.347   −10.947   −1.809   +0.11   +0.19   +0.424   3.877       ATOM   44   C10   URI   1   −2.594   −14.085   −1.839   −0.25   +0.07   +0.113   3.877       ATOM   45   O11   URI   1   −3.367   −14.240   −0.671   +0.13   −0.23   −0.537   3.877       ATOM   46   H11   URI   1   −3.342   −15.202   −0.488   +0.10   +0.17   +0.424   3.877       TER       ENDMDL                     MODEL   36       USER   Run = 36       USER   Cluster Rank = 12       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 3.256 A       USER       USER   Estimated Free Energy of Binding = −6.70 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +1.22e−05 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −9.27 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −11.37 kcal/mol       USER   (2) Final Internal Energy of Ligand = +2.10 kcal/mol       USER   (3) Torsional Free Energy = +4.67 kcal/mol       USER       USER       USER   DPF = doublecheck.dpf       USER   NEWDPF move doublecheck.pdbq       USER   NEWDPF about 1.052000 −3.904000 −4.439000       USER   NEWDPF tran0 2.641363 −5.603286 −2.454735       USER   NEWDPF quat0 −0.755154 −0.647598 −0.101781 −88.633354       USER   NEWDPF ndihe 15       USER   NEWDPF dihe0 −128.58 −166.55 −120.86 −6.96 −121.92 −15.02 −32.21 36.24           55.26 −128.98 111.30 −170.04 −110.40 −74.38 17.54       USER                                                             USER                   x   y   z   vdW   Elec   q   RMS       ATOM   1   C2   URI   1   −2.981   −9.372   −7.455   −0.66   +0.20   +0.296   3.256       ATOM   2   N3   URI   1   −2.903   −10.307   −8.456   −0.34   −0.15   −0.292   3.256       ATOM   3   C4   URI   1   −1.889   −11.252   −8.626   −0.79   +0.19   +0.346   3.256       ATOM   4   C5   URI   1   −0.849   −11.190   −7.648   −0.74   +0.00   +0.000   3.256       ATOM   5   C6   URI   1   −0.919   −10.282   −6.663   −0.64   −0.04   −0.050   3.256       ATOM   6   N1   URI   1   −1.953   −9.358   −6.554   −0.28   −0.02   +0.039   3.256       ATOM   7   O8   URI   1   −1.966   −12.019   −9.585   −0.37   −0.14   −0.396   3.256       ATOM   8   O7   URI   1   −3.920   −8.578   −7.382   −0.23   −0.40   −0.396   3.256       ATOM   9   H3   URI   1   −3.647   −10.312   −9.130   +0.03   +0.15   +0.393   3.256       ATOM   10   C9   URI   1   −1.966   −8.373   −5.467   −0.37   −0.10   +0.174   3.256       ATOM   11   O14   URI   1   −1.063   −7.342   −5.851   +0.04   −0.07   −0.227   3.256       ATOM   12   C13   URI   1   −0.619   −6.628   −4.666   −0.28   +0.03   +0.113   3.256       ATOM   13   C16   URI   1   0.886   −6.385   −4.779   −0.32   +0.04   +0.113   3.256       ATOM   14   O17   URI   1   1.081   −5.029   −5.131   +0.08   −0.16   −0.368   3.256       ATOM   15   P18   URI   1   1.495   −3.745   −4.312   −0.29   +1.14   +1.210   3.256       ATOM   16   O19   URI   1   2.924   −3.897   −3.919   +0.07   −0.74   −0.850   3.256       ATOM   17   O20   URI   1   1.101   −2.533   −5.098   −0.34   −1.65   −0.850   3.256       ATOM   18   O21   URI   1   0.554   −4.050   −3.060   +0.08   −0.38   −0.51   3.256       ATOM   19   P22   URI   1   −0.917   −3.572   −2.657   −0.27   +0.84   +1.210   3.256       ATOM   20   O25   URI   1   −1.913   −3.654   −3.755   −0.26   −0.47   −0.850   3.256       ATOM   21   O24   URI   1   −1.125   −4.335   −1.400   +0.16   −0.15   −0.850   3.256       ATOM   22   O23   URI   1   −0.771   −1.989   −2.373   −0.24   −0.35   −0.368   3.256       ATOM   23   C37   URI   1   0.228   −1.970   −1.378   −0.24   +0.09   +0.227   3.256       ATOM   24   C45   URI   1   −0.257   −1.202   −0.110   −0.25   −0.01   +0.211   3.256       ATOM   25   N41   URI   1   −1.550   −1.777   0.353   −0.22   +0.22   −0.650   3.256       ATOM   26   H41   URI   1   −2.296   −1.774   −0.344   −0.19   −0.25   +0.440   3.256       ATOM   27   C49   URI   1   −1.718   −2.343   1.552   −0.33   −0.17   +0.396   3.256       ATOM   28   O38   URI   1   −0.845   −2.391   2.420   +0.13   +0.13   −0.396   3.256       ATOM   29   C50   URI   1   −3.093   −2.954   1.807   −0.17   −0.00   +0.000   3.256       ATOM   30   C44   URI   1   −0.342   0.329   −0.404   −0.37   −0.02   −0.113   3.256       ATOM   31   O47   URI   1   −0.601   1.049   0.798   +0.05   +0.28   −0.537   3.256       ATOM   32   H47   URI   1   −1.197   1.795   0.575   +0.09   −0.25   +0.424   3.256       ATOM   33   C43   URI   1   0.959   0.886   −1.033   −0.40   +0.00   +0.113   3.256       ATOM   34   O48   URI   1   0.746   2.243   −1.406   −0.07   +0.09   −0.537   3.256       ATOM   35   H48   URI   1   0.961   2.274   −2.359   −0.25   −0.09   +0.424   3.256       ATOM   36   C46   URI   1   1.383   0.044   −2.268   −0.36   +0.04   +0.113   3.256       ATOM   37   C42   URI   1   2.747   0.449   −2.847   −0.44   +0.02   +0.113   3.256       ATOM   38   O39   URI   1   3.671   0.671   −1.787   −0.02   +0.05   −0.537   3.256       ATOM   39   H39   URI   1   3.744   −0.164   −1.270   −0.18   −0.19   +0.424   3.256       ATOM   40   O40   URI   1   1.449   −1.367   −1.900   +0.08   −0.10   −0.227   3.256       ATOM   41   C12   URI   1   −0.993   −7.525   −3.486   −0.25   −0.04   +0.113   3.256       ATOM   42   O15   URI   1   −2.179   −7.026   −2.859   +0.16   −0.16   −0.537   3.256       ATOM   43   H15   URI   1   −1.867   −6.382   −2.196   +0.11   +0.09   +0.424   3.256       ATOM   44   C10   URI   1   −1.365   −8.870   −4.150   −0.30   +0.05   +0.113   3.256       ATOM   45   O11   URI   1   −2.341   −9.533   −3.380   +0.12   −0.28   −0.537   3.256       ATOM   46   H11   URI   1   −1.832   −10.169   −2.836   +0.09   +0.21   +0.424   3.256       TER       ENDMDL                     MODEL   11       USER   Run = 11       USER   Cluster Rank = 13       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 6.215 A       USER       USER   Estimated Free Energy of Binding = −5.39 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +1.12e−04 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −9.21 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −10.06 kcal/mol       USER   (2) Final Internal Energy of Ligand = +0.85 kcal/mol       USER   (3) Torsional Free Energy = +4.67 kcal/mol       USER       USER       USER   DPF = doublecheck.dpf       USER   NEWDPF move doublecheck.pdbq       USER   NEWDPF about 1.052000 −3.904000 −4.439000       USER   NEWDPF tran0 −1.854730 −9.249351 −3.853351       USER   NEWDPF quat0 0.449693 −0.319549 0.834065 −116.092132       USER   NEWDPF ndihe 15       USER   NEWDPF dihe0 −104.47 164.55 −51.62 114.60 148.94 140.39 −21.81 11.02           18.06 −156.47 −103.77 −50.90 −129.20 −34.16 36.21       USER                                                             USER                   x   y   z   vdW   Elec   q   RMS       ATOM   1   C2   URI   1   −7.069    −4.516     0.753   −0.74   −0.18   +0.296   6.215       ATOM   2   N3   URI   1   −7.176    −4.225     2.090   −0.55   +0.17   −0.292   6.215       ATOM   3   C4   URI   1   −6.148    −4.281     3.032   −0.68   −0.11   +0.346   6.215       ATOM   4   C5   URI   1   −4.885    −4.700     2.509   −0.40   +0.00   +0.000   6.215       ATOM   5   C6   URI   1   −4.769    −4.982     1.203   −0.32   +0.02   −0.050   6.215       ATOM   6   N1   URI   1   −5.838    −4.917     0.315   −0.29   −0.02   +0.039   6.215       ATOM   7   O8   URI   1   −6.413    −3.994     4.199   −0.42   −0.08   −0.396   6.215       ATOM   8   O7   URI   1   −8.035    −4.433   −0.007   −0.19   +0.29   −0.396   6.215       ATOM   9   H3   URI   1   −8.082    −3.945     2.421   −0.25   −0.28   +0.393   6.215       ATOM   10   C9   URI   1   −5.657    −5.258   −1.101   −0.48   −0.04   +0.174   6.215       ATOM   11   O14   URI   1   −6.092    −6.604   −1.246   +0.08   −0.01   −0.227   6.215       ATOM   12   C13   URI   1   −5.481    −7.179   −2.433   −0.37   0.04   +0.113   6.215       ATOM   13   C16   URI   1   −5.009    −8.595   −2.100   −0.22   +0.05   +0.113   6.215       ATOM   14   O17   URI   1   −5.212    −9.401   −3.245   +0.09   −0.37   −0.368   6.215       ATOM   15   P18   URI   1   −4.377    −9.641   −4.562   −0.39   +1.23   +1.210   6.215       ATOM   16   P19   URI   1   −5.218   −10.444   −5.495   −0.07   −1.07   −0.850   6.215       ATOM   17   O20   URI   1   −3.852   − 8.322   −5.039   −0.09   −0.93   −0.850   6.215       ATOM   18   O21   URI   1   −3.279   −10.577   −3.883   +0.03   −0.39   −0.510   6.215       ATOM   19   P22   URI   1   −3.372   −11.862   −2.937   −0.28   +0.77   +1.210   6.215       ATOM   20   O25   URI   1   −4.687   −12.552   −2.964   +0.10   −0.55   −0.850   6.215       ATOM   21   O24   URI   1   −2.138   −12.589   −3.328   −0.01   −0.57   −0.850   6.215       ATOM   22   O23   URI   1   −3.265   −11.275   −1.436   +0.16   −0.15   −0.368   6.215       ATOM   23   C37   URI   1   −1.882   −11.391   −1.184   −0.34   +0.10   +0.227   6.215       ATOM   24   C45   URI   1   −1.604   −11.609     0.336   −0.29   +0.08   +0.211   6.215       ATOM   25   N41   URI   1   −2.400   −12.770     0.822   −0.18   −0.23   −0.650   6.215       ATOM   26   H41   URI   1   −3.377   −12.774     0.531   +0.11   +0.14   +0.440   6.215       ATOM   27   C49   URI   1   −1.873   −13.788     1.510   −0.38   +0.17   +0.396   6.215       ATOM   28   O38   URI   1   −0.695   −13.842     1.868   −0.27   −0.24   −0.396   6.215       ATOM   29   C50   URI   1   −2.833   −14.926     1.843   −0.28   +0.00   +0.000   6.215       ATOM   30   C44   URI   1   −1.892   −10.298     1.132   −0.20   +0.03   +0.113   6.215       ATOM   31   O47   URI   1   −1.461   −10.437     2.483   +0.12   −0.11   −0.537   6.215       ATOM   32   H47   URI   1   −2.248   −10.326     3.057   +0.11   +0.07   +0.424   6.215       ATOM   33   C43   URI   1   −1.182    −9.064     0.520   −0.22   +0.02   +0.113   6.215       ATOM   34   O48   URI   1   −1.613    −7.897     1.210   +0.18   −0.07   −0.537   6.215       ATOM   35   H48   URI   1   −1.518    −7.174     0.558   +0.11   +0.05   +0.424   6.215       ATOM   36   C46   URI   1   −1.490    −8.943   −0.998   −0.24   +0.03   +0.113   6.215       ATOM   37   C42   URI   1   −0.693    −7.830   −1.697   −0.26   +0.03   +0.113   6.215       ATOM   38   O39   URI   1   −1.312    −7.502   −2.936   +0.14   −0.17   −0.537   6.215       ATOM   39   H39   URI   1   −1.443    −6.527   −2.960   +0.11   +0.12   +0.424   6.215       ATOM   40   O40   URI   1   −1.180   −10.205   −1.663   +0.02   −0.10   −0.227   6.215       ATOM   41   C12   URI   1   −4.336    −6.237   −2.799   −0.35   +0.02   +0.113   6.215       ATOM   42   O15   URI   1   −4.731    −5.399   −3.891   +0.05   −0.07   −0.537   6.215       ATOM   43   H15   URI   1   −5.686    −5.250   −3.765   +0.03   −0.01   +0.424   6.215       ATOM   44   C10   URI   1   −4.198    −5.326   −1.558   −0.32   −0.01   +0.113   6.215       ATOM   45   O11   URI   1   −3.741    −4.051   −1.946   +0.16   +0.17   −0.537   6.215       ATOM   46   H11   URI   1   −3.785    −3.516   −1.126   −0.17   −0.29   +0.424   6.215       TER       ENDMDL                     MODEL   27       USER   Run = 27       USER   Cluster Rank = 14       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 2.640 A       USER       USER   Estimated Free Energy of Binding = −5.76 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +5.96e−05 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −9.20 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −10.43 kcal/mol       USER   (2) Final Internal Energy of Ligand = +1.23 kcal/mol       USER   (3) Torsional Free Energy = +4.67 kcal/mol       USER       USER       USER   DPF = doublecheck.dpf       USER   NEWDPF move doublecheck.pdbq       USER   NEWDPF about 1.052000 −3.904000 −4.439000       USER   NEWDPF tran0 0.509397 −3.452187 −2.565839       USER   NEWDPF quat0 0.952279 0.192807 0.236624 14.672749       USER   NEWDPF ndihe 15       USER   NEWDPF dihe0 −47.35 −90.76 −28.98 −19.78 44.27 −166.76 −30.49 30.92           −17.35 4.18 104.63 −86.18 −27.11 −120.42 29.50       USER                                                             USER                   x   y   z   vdW   Elec   q   RMS       ATOM   1   C2   URI   1   −1.735   −10.827   −5.940   −0.57   +0.23   +0.296   2.640       ATOM   2   N3   URI   1   −1.557   −12.140   −5.586   −0.44   −0.24   −0.292   2.640       ATOM   3   C4   URI   1   −1.332   −12.625   −4.296   −0.66   +0.24   +0.346   2.640       ATOM   4   C5   URI   1   −1.277   −11.616   −3.285   −0.43   +0.00   +0.000   2.640       ATOM   5   C6   URI   1   −1.454   −10.330   −3.621   −0.25   −0.03   −0.050   2.640       ATOM   6   N1   URI   1   −1.665    −9.910   −4.929   −0.24   +0.02   +0.039   2.640       ATOM   7   O8   URI   1   −1.186   −13.838   −4.149   −0.26   −0.29   −0.396   2.640       ATOM   8   O7   URI   1   −1.934   −10.492   −7.109   −0.10   −0.27   −0.396   2.640       ATOM   9   H3   URI   1   −1.593    −1.818   −6.327   −0.17   +0.19   +0.393   2.640       ATOM   10   C9   URI   1   −1.831    −8.485   −5.241   −0.35   +0.10   +0.174   2.640       ATOM   11   O14   URI   1   −0.531    −7.985   −5.531   +0.06   −0.09   −0.227   2.640       ATOM   12   C13   URI   1   −0.517    −6.545   −5.334   −0.26   +0.01   +0.113   2.640       ATOM   13   C16   URI   1     0.772    −6.167   −4.602   −0.30   +0.04   +0.113   2.640       ATOM   14   O17   URI   1     1.862    −6.622   −5.381   +0.04   −0.18   −0.368   2.640       ATOM   15   P18   URI   1     3.423    −6.640   −5.154   −0.60   +0.95   +1.210   2.640       ATOM   16   O19   URI   1     3.987    −7.765   −5.953   −0.16   −0.62   −0.850   2.640       ATOM   17   O20   URI   1     3.953    −5.261   −5.400   −0.02   −0.94   −0.850   2.640       ATOM   18   O21   URI   1     3.353    −7.051   −3.615   +0.10   −0.39   −0.510   2.640       ATOM   19   P22   URI   1     3.514    −6.227   −2.255   −0.51   +1.03   +1.210   2.640       ATOM   20   O25   URI   1     3.357    −7.038   −1.022   +0.05   −0.51   −0.850   2.640       ATOM   21   O24   URI   1     4.781    −5.499   −2.515   −0.33   −1.52   −0.850   2.640       ATOM   22   O23   URI   1     2.248    −5.224   −2.231   +0.09   −0.21   −0.368   2.640       ATOM   23   C37   URI   1     2.872    −3.985   −1.977   −0.04   +0.16   +0.227   2.640       ATOM   24   C45   URI   1     2.168    −3.231   −0.807   −0.21   +0.08   +0.211   2.640       ATOM   25   N41   URI   1     2.100    −4.121     0.385   +0.11   −0.20   −0.650   2.640       ATOM   26   H41   URI   1     1.652    −5.023     0.223   −0.11   +0.13   +0.440   2.640       ATOM   27   C49   URI   1     2.660    −3.822     1.562   −0.18   +0.10   +0.396   2.640       ATOM   28   O38   URI   1     3.231    −2.757     1.802   +0.14   −0.08   −0.396   2.640       ATOM   29   C50   URI   1     2.558    −4.902     2.635   −0.15   +0.00   +0.000   2.640       ATOM   30   C44   URI   1     0.768    −2.714   −1.260   −0.19   +0.04   +0.113   2.640       ATOM   31   O47   URI   1     0.206    −1.868   −0.261   +0.16   −0.04   −0.537   2.640       ATOM   32   H47   URI   1     0.087    −2.406     0.550   +0.11   −0.01   +0.424   2.640       ATOM   33   C43   URI   1     0.829    −1.920   −2.590   −0.31   +0.11   +0.113   2.640       ATOM   34   O48   URI   1   −0.497    −1.617   −3.007   −0.32   −1.13   −0.537   2.640       ATOM   35   H48   URI   1   −0.979    −2.465   −2.932   +0.08   +0.69   +0.424   2.640       ATOM   36   C46   URI   1     1.572    −2.733   −3.687   −0.33   +0.14   +0.113   2.640       ATOM   37   C42   URI   1     1.803    −1.941   −4.984   −0.55   +0.17   +0.113   2.640       ATOM   38   O39   URI   1     0.961    −2.450   −6.013   −0.39   −0.72   −0.537   2.640       ATOM   39   H39   URI   1     0.763    −1.711   −6.633   +0.03   +0.58   +0.424   2.640       ATOM   40   O40   URI   1     2.871    −3.163   −3.183   +0.07   −0.18   −0.227   2.640       ATOM   41   C12   URI   1   −1.777    −6.232   −4.527   −0.32   +0.03   +0.113   2.640       ATOM   42   O15   URI   1   −2.786    −5.706   −5.394   +0.00   −0.13   −0.537   2.640       ATOM   43   H15   URI   1   −2.766    −4.741   −5.254   +0.02   −0.08   +0.424   2.640       ATOM   44   C10   URI   1   −2.266    −7.621   −4.055   −0.26   +0.05   +0.113   2.640       ATOM   45   O11   URI   1   −3.669    −7.620   −3.932   +0.04   −0.34   −0.537   2.640       ATOM   46   H11   URI   1   −3.995    −7.551   −4.853   +0.08   +0.51   +0.424   2.640       TER       ENDMDL                     MODEL   9       USER   Run = 9       USER   Cluster Rank = 15       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 3.504 A       USER       USER   Estimated Free Energy of Binding = −5.27 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +1.37e−04 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −9.07 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −9.94 kcal/mol       USER   (2) Final Internal Energy of Ligand = +0.87 kcal/mol       USER   (3) Torsional Free Energy = +4.67 kcal/mol       USER       USER       USER   DPF = doublecheck.dpf       USER   NEWDPF move doublecheck.pdbq       USER   NEWDPF about 1.052000 −3.904000 −4.439000       USER   NEWDPF tran0 1.744622 −4.517434 −3.381963       USER   NEWDPF quat0 0.653836 0.651103 −0.385440 13.824376       USER   NEWDPF ndihe 15       USER   NEWDPF dihe0 −114.67 10.05 −26.09 7.71 52.91 −150.08 −62.58 51.17           2.01 −125.85 −40.31 54.53 14.54 3.71 1.79       USER                                                             USER                   x   y   z   vdW   Elec   q   RMS       ATOM   1   C2   URI   1   −1.857   −11.755   −5.718   −0.42   +0.26   +0.296   3.504       ATOM   2   N3   URI   1   −1.808   −13.046   −5.257   −0.23   −0.21   −0.292   3.504       ATOM   3   C4   URI   1   −1.484   −13.448   −3.960   −0.68   +0.24   +0.346   3.504       ATOM   4   C5   URI   1   −1.168   −12.377   −3.067   −0.58   +0.00   +0.000   3.504       ATOM   5   C6   URI   1   −1.218   −11.111   −3.508   −0.22   −0.03   −0.050   3.504       ATOM   6   N1   URI   1   −1.538   −10.776   −4.819   −0.30   +0.03   +0.039   3.504       ATOM   7   O8   URI   1   −1.480   −14.653   −3.709   −0.23   −0.34   −0.396   3.504       ATOM   8   O7   URI   1   −2.159   −11.495   −6.883   −0.23   −0.31   −0.396   3.504       ATOM   9   H3   URI   1   −2.026   −13.772   −5.916   −0.24   +0.00   +0.393   3.504       ATOM   10   C9   URI   1   −1.556   −9.373   −5.251   −0.40   +0.10   +0.174   3.504       ATOM   11   O14   URI   1   −0.223   −8.896   −5.113   +0.07   −0.12   −0.227   3.504       ATOM   12   C13   URI   1   −0.242   −7.447   −5.006   −0.34   +0.04   +0.113   3.504       ATOM   13   C16   URI   1   0.734   −7.027   −3.906   −0.33   +0.04   +0.113   3.504       ATOM   14   O17   URI   1   0.674   −5.618   −3.788   +0.12   −0.16   −0.368   3.504       ATOM   15   P18   URI   1   1.774   −4.492   −3.686   −0.26   +0.84   +1.210   3.504       ATOM   16   O19   URI   1   2.501   −4.680   −2.399   +0.09   −0.56   −0.850   3.504       ATOM   17   O20   URI   1   2.569   −4.489   −4.955   +0.09   −0.68   −0.850   3.504       ATOM   18   O21   URI   1   0.745   −3.280   −3.554   −0.21   −0.70   −0.510   3.504       ATOM   19   P22   URI   1   0.402   −2.262   −2.371   −0.24   +1.16   +1.210   3.504       ATOM   20   O25   URI   1   1.587   −1.611   −1.756   +0.09   −0.36   −0.850   3.504       ATOM   21   O24   URI   1   −0.657   −1.439   −3.007   −0.37   −1.65   −0.850   3.504       ATOM   22   O23   URI   1   −0.195   −3.189   −1.192   +0.16   −0.11   −0.368   3.504       ATOM   23   C37   URI   1   −1.554   −2.815   −1.197   −0.23   +0.00   +0.227   3.504       ATOM   24   C45   URI   1   −1.918   −2.003   0.085   −0.26   −0.08   +0.211   3.504       ATOM   25   N41   URI   1   −0.983   −0.853   0.224   −0.20   +0.18   −0.650   3.504       ATOM   26   H41   URI   1   −0.118   −1.060   0.725   +0.11   −0.09   +0.440   3.504       ATOM   27   C49   URI   1   −1.195   0.342   −0.336   −0.48   −0.11   +0.396   3.504       ATOM   28   O38   URI   1   −2.211   0.636   −0.968   −0.10   +0.13   −0.396   3.504       ATOM   29   C50   URI   1   −0.078   1.365   −0.153   −0.40   +0.00   +0.000   3.504       ATOM   30   C44   URI   1   −1.924   −2.938   1.334   −0.29   −0.04   +0.113   3.504       ATOM   31   O47   URI   1   −2.438   −2.243   2.468   −0.03   +0.37   −0.537   3.504       ATOM   32   H47   URI   1   −1.801   −2.365   3.203   +0.08   −0.23   +0.424   3.504       ATOM   33   C43   URI   1   −2.778   −4.213   1.119   −0.24   −0.03   +0.113   3.504       ATOM   34   O48   URI   1   −2.609   −5.075   2.238   +0.17   +0.07   −0.537    3.504       ATOM   35   H48   URI   1   −2.804   −4.513   3.015   +0.11   −0.08   +0.424   3.504       ATOM   36   C46   URI   1   −2.368   −4.939   −0.193   −0.16   −0.01   +0.113   3.504       ATOM   37   C42   URI   1   −3.279   −6.126   −0.545   −0.14   +0.00   +0.113   3.504       ATOM   38   O39   URI   1   −2.740   −7.324   0.003   +0.21   −0.06   −0.537   3.504       ATOM   39   H39   URI   1   −3.484   −7.953   0.144   +0.12   +0.06   +0.424   3.504       ATOM   40   O40   URI   1   −2.403   −3.997   −1.306   +0.10   +0.02   −0.227   3.504       ATOM   41   C12   URI   1   −1.692   −7.080   −4.692   −0.31   +0.04   +0.113   3.504       ATOM   42   O15   URI   1   −2.337   −6.606   −5.878   −0.23   −0.23   −0.537   3.504       ATOM   43   H15   URI   1   −1.970   −5.715   −6.030   −0.10   −0.23   +0.424   3.504       ATOM   44   C10   URI   1   −2.344   −8.435   −4.334   −0.29   +0.06   +0.113   3.504       ATOM   45   O11   URI   1   −3.707   −8.422   −4.691   −0.04   −0.49   −0.537   3.504       ATOM   46   H11   URI   1   −3.705   −8.553   −5.662   +0.08   +0.49   +0.424   3.504       TER       ENDMDL                     MODEL   45       USER   Run = 45       USER   Cluster Rank = 16       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 4.106 A       USER       USER   Estimated Free Energy of Binding = −5.33 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +1.23e−04 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −9.00 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −10.00 kcal/mol       USER   (2) Final Internal Energy of Ligand = +1.01 kcal/mol       USER   (3) Torsional Free Energy = +4.67 kcal/mol       USER       USER       USER   DPF = doublecheck.dpf       USER   NEWDPF move doublecheck.pdbq       USER   NEWDPF about 1.052000 −3.904000 −4.439000       USER   NEWDPF tran0 0.961640 −3.486293 0.100002       USER   NEWDPF quat0 0.220305 0.456224 0.862163 −60.001263       USER   NEWDPF ndihe 15       USER   NEWDPF dihe0 −179.36 129.92 −67.45 −129.17 125.46 122.82 −69.41 23.36 13.28           154.17 −4.39 152.02 −145.72 −48.09 −12.93       USER                                                             USER                   x   y   z   vdW   Elec   q   RMS       ATOM   1   C2   URI   1   −6.153   −7.054   −2.632   −0.47   +0.12   +0.296   4.106       ATOM   2   N3   URI   1   −7.267   −7.571   −2.020   −0.30   −0.09   −0.292   4.106       ATOM   3   C4   URI   1   −7.741   −7.235   −0.751   −0.44   −0.03   +0.346   4.106       ATOM   4   C5   URI   1   −6.951   −6.267   −0.058   −0.42   +0.00   +0.000   4.106       ATOM   5   C6   URI   1   −5.863   −5.753   −0.650   −0.39   +0.01   −0.050   4.106       ATOM   6   N1   URI   1   −5.435   −6.138   −1.916   −0.23   +0.00   +0.039   4.106       ATOM   7   O8   URI   1   −8.757   −7.798   −0.343   −0.01   +0.04   −0.396   4.106       ATOM   8   O7   URI   1   −5.812   −7.409   −3.762   −0.17   −0.43   −0.396   4.106       ATOM   9   H3   URI   1   −7.790   −8.256   −2.534   +0.08   +0.22   +0.393   4.106       ATOM   10   C9   URI   1   −4.223   −5.557   −2.507   −0.38   +0.01   +0.174   4.106       ATOM   11   O14   URI   1   −3.211   −5.645   −1.511   +0.15   −0.01   −0.227   4.106       ATOM   12   C13   URI   1   −2.179   −4.660   −1.789   −0.23   +0.01   +0.113   4.106       ATOM   13   C16   URI   1   −1.781   −3.988   −0.474   −0.20   −0.01   +0.113   4.106       ATOM   14   O17   URI   1   −0.370   −4.027   −0.377   +0.19   −0.05   −0.368   4.106       ATOM   15   P18   URI   1   0.792   −3.350   −1.201   −0.15   +0.44   +1.210   4.106       ATOM   16   O19   URI   1   0.296   −2.032   −1.689   +0.10   −0.44   −0.850   4.106       ATOM   17   O20   URI   1   2.039   −3.374   −0.372   +0.14   −0.27   −0.850   4.106       ATOM   18   O21   URI   1   0.776   −4.409   −2.393   +0.16   −0.27   −0.510   4.106       ATOM   19   P22   URI   1   1.105   −4.303   −3.954   −0.25   +0.91   +1.210   4.106       ATOM   20   O25   URI   1   0.817   −2.976   −4.555   −0.21   −1.79   −0.850   4.106       ATOM   21   O24   URI   1   2.482   −4.858   −3.989   +0.10   −0.62   −0.850   4.106       ATOM   22   O23   URI   1   0.047   −5.295   −4.664   +0.08   −0.10   −0.368   4.106       ATOM   23   C37   URI   1   0.828   −6.453   −4.856   −0.33   +0.08   +0.227   4.106       ATOM   24   C45   URI   1   0.570   −7.078   −6.262   −0.43   +0.06   +0.211   4.106       ATOM   25   N41   URI   1   0.771   −6.040   −7.310   −0.21   −0.05   −0.650   4.106       ATOM   26   H41   URI   1   −0.075   −5.551   −7.600   −0.21   −0.35   +0.440   4.106       ATOM   27   C49   URI   1   1.973   −5.693   −7.782   −0.56   +0.20   +0.396   4.106       ATOM   28   O38   URI   1   3.027   −6.237   −7.449   +0.00   −0.30   −0.396   4.106       ATOM   29   C50   URI   1   1.981   −4.546   −8.789   −0.70   +0.00   +0.000   4.106       ATOM   30   C44   URI   1   −0.849   −7.727   −6.313   −0.43   +0.04   +0.113   4.106       ATOM   31   O47   URI   1   −1.014   −8.459   −7.525   −0.01   −0.26   −0.537   4.106       ATOM   32   H47   URI   1   −1.806   −9.027   −7.422   +0.08   +0.24   +0.424   4.106       ATOM   33   C43   URI   1   −1.106   −8.689   −5.126   −0.37   +0.06   +0.113   4.106       ATOM   34   O48   URI   1   −2.462   −9.116   −5.165   +0.06   −0.36   −0.537   4.106       ATOM   35   H48   URI   1   −2.525   −9.805   −4.474   +0.10   +0.28   +0.424   4.106       ATOM   36   C46   URI   1   −0.794   −7.993   −3.772   −0.28   +0.04   +0.113   4.106       ATOM   37   C42   URI   1   −0.880   −8.940   −2.564   −0.24   +0.04   +0.113   4.106       ATOM   38   O39   URI   1   −0.596   −8.221   −1.369   +0.05   −0.13   −0.537   4.106       ATOM   39   H39   URI   1   −1.423   −8.181   −0.837   +0.11   +0.09   +0.424   4.106       ATOM   40   O40   URI   1   0.551   −7.430   −3.809   +0.05   −0.09   −0.227   4.106       ATOM   41   C12   URI   1   −2.800   −3.690   −2.793   −0.26   +0.00   +0.113   4.106       ATOM   42   O15   URI   1   −2.319   −3.985   −4.108   −0.08   −0.10   −0.537   4.106       ATOM   43   H15   URI   1   −3.045   −3.731   −4.708   −0.04   −0.05   +0.424   4.106       ATOM   44   C10   URI   1   −4.303   −4.051   −2.771   −0.32   −0.02   +0.113   4.106       ATOM   45   O11   URI   1   −4.877   −3.799   −4.033   −0.16   +0.00   −0.537   4.106       ATOM   46   H11   URI   1   −5.600   −4.456   −4.107   +0.01   −0.04   +0.424   4.106       TER       ENDMDL                     MODEL   15       USER   Run = 15       USER   Cluster Rank = 17       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 2.484 A       USER       USER   Estimated Free Energy of Binding = −7.26 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +4.81e−06 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −8.64 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −11.92 kcal/mol       USER   (2) Final Internal Energy of Ligand = +3.29 kcal/mol       USER   (3) Torsional Free Energy = +4.67 kcal/mol       USER       USER       USER   DPF = doublecheck.dpf       USER   NEWDPF move doublecheck.pdbq       USER   NEWDPF about 1.052000 −3.904000 −4.439000       USER   NEWDPF tran0 −0.658315 −5.012790 −2.126138       USER   NEWDPF quat0 0.010389 0.987568 −0.156848 −28.123127       USER   NEWDPF ndihe 15       USER   NEWDPF dihe0 −102.34 139.37 −141.35 42.13 −90.11 −176.24 127.88 36.20 20.36           −147.83 49.18 −148.48 78.68 27.01 −19.80       USER                                                             USER                   x   y   z   vdW   Elec   q   RMS       ATOM   1   C2   URI   1   −1.608   −13.003   −4.588   −0.63   +0.21   +0.296   2.484       ATOM   2   N3   URI   1   −1.765   −14.199   −3.934   −0.45   −0.23   −0.292   2.484       ATOM   3   C4   URI   1   −2.273   −14.375   −2.645   −0.39   +0.24   +0.346   2.484       ATOM   4   C5   URI   1   −2.637   −13.163   −1.980   −0.34   +0.00   +0.000   2.484       ATOM   5   C6   URI   1   −2.491   −11.990   −2.613   −0.36   −0.03   −0.050   2.484       ATOM   6   N1   URI   1   −1.968   −11.880   −3.897   −0.31   +0.03   +0.039   2.484       ATOM   7   O8   URI   1   −2.342   −15.520   −2.200   +0.07   −0.27   −0.396   2.484       ATOM   8   O7   URI   1   −1.155   −12.946   −5.732   −0.06   −0.28   −0.396   2.484       ATOM   9   H3   URI   1   −1.489   −15.027   −4.430   +0.00   +0.41   +0.393   2.484       ATOM   10   C9   URI   1   −1.811   −10.567   −4.533   −0.42   +0.12   +0.174   2.484       ATOM   11   O14   URI   1   −1.310   −9.693   −3.528   +0.06   −0.12   −0.227   2.484       ATOM   12   C13   URI   1   −1.617   −8.320   −3.891   −0.27   +0.05   +0.113   2.484       ATOM   13   C16   URI   1   −2.105   −7.584   −2.643   −0.18   +0.04   +0.113   2.484       ATOM   14   O17   URI   1   −2.920   −6.507   −3.065   +0.12   −0.10   −0.368   2.484       ATOM   15   P18   URI   1   −2.621   −5.150   −3.812   −0.40   +0.20   +1.210   2.484       ATOM   16   O19   URI   1   −2.765   −5.393   −5.275   +0.02   −0.07   −0.850   2.484       ATOM   17   O20   URI   1   −3.452   −4.072   −3.188   −0.07   +0.02   −0.850   2.484       ATOM   18   O21   URI   1   −1.076   −5.095   −3.422   +0.09   −0.17   −0.510   2.484       ATOM   19   P22   URI   1   −0.016   −3.902   −3.318   −0.18   +1.15   +1.210   2.484       ATOM   20   O25   URI   1   −0.610   −2.577   −3.007   −0.29   −1.60   −0.850   2.484       ATOM   21   O24   URI   1   0.994   −4.501   −2.410   +0.16   −0.45   −0.850   2.484       ATOM   22   O23   URI   1   0.560   −3.734   −4.817   −0.24   −0.42   −0.368   2.484       ATOM   23   C37   URI   1   1.681   −4.588   −4.789   −0.31   +0.15   +0.227   2.484       ATOM   24   C45   URI   1   2.977   −3.829   −5.211   −0.42   +0.20   +0.211   2.484       ATOM   25   N41   URI   1   3.132   −2.610   −4.370   −0.28   −0.65   −0.650   2.484       ATOM   26   H41   URI   1   3.828   −2.684   −3.628   +0.09   +0.43   +0.440   2.484       ATOM   27   C49   URI   1   2.487   −1.463   −4.607   −0.62   +0.46   +0.396   2.484       ATOM   28   O38   URI   1   1.653   −1.315   −5.502   −0.59   −0.70   −0.396   2.484       ATOM   29   C50   URI   1   2.845   −0.301   −3.686   −0.65   +0.00   +0.000   2.484       ATOM   30   C44   URI   1   2.946   −3.514   −6.739   −0.53   +0.12   +0.113   2.484       ATOM   31   O47   URI   1   4.203   −2.992   −7.161   −0.27   −0.98   −0.537   2.484       ATOM   32   H47   URI   1   4.052   −2.078   −7.482   +0.14   +0.69   +0.424   2.484       ATOM   33   C43   URI   1   2.627   −4.764   −7.597   −0.56   +0.08   +0.113   2.484       ATOM   34   O48   URI   1   2.469   −4.363   −8.953   −0.13   −0.38   −0.537   2.484       ATOM   35   H48   URI   1   2.240   −5.186   −9.429   +0.05   +0.28   +0.424   2.484       ATOM   36   C46   URI   1   1.341   −5.472   −7.087   −0.34   +0.03   +0.113   2.484       ATOM   37   C42   URI   1   1.054   −6.804   −7.797   −0.60   +0.04   +0.113   2.484       ATOM   38   O39   URI   1   −0.195   −6.728   −8.475   −0.10   −0.10   −0.537   2.484       ATOM   39   H39   URI   1   −0.272   −5.827   −8.864   −0.10   −0.02   +0.424   2.484       ATOM   40   O40   URI   1   1.462   −5.739   −5.658   +0.08   −0.09   −0.227   2.484       ATOM   41   C12   URI   1   −2.680   −8.415   −4.984   −0.35   +0.08   +0.113   2.484       ATOM   42   O15   URI   1   −2.076   −8.201   −6.264   −0.06   −0.33   −0.537   2.484       ATOM   43   H15   URI   1   −1.420   −7.494   −6.122   +0.09   +0.15   +0.424   2.484       ATOM   44   C10   URI   1   −3.126   −9.894   −4.936   −0.40   +0.09   +0.113   2.484       ATOM   45   O11   URI   1   −3.525   −10.318   −6.219   −0.24   −0.56   −0.537   2.484       ATOM   46   H11   URI   1   −4.324   −9.786   −6.414   +0.06   +0.44   +0.424   2.484       TER       ENDMDL                     MODEL   14       USER   Run = 14       USER   Cluster Rank = 18       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 2.557 A       USER       USER   Estimated Free Energy of Binding = −6.70 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +1.23e−05 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −8.60 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −11.37 kcal/mol       USER   (2) Final Internal Energy of Ligand = +2.77 kcal/mol       USER   (3) Torsional Free Energy = +4.67 kcal/mol       USER       USER       USER   DPF = doublecheck.dpf       USER   NEWDPF move doublecheck.pdbq       USER   NEWDPF about 1.052000 −3.904000 −4.439000       USER   NEWDPF tran0 4.431529 −6.318014 −3.201728       USER   NEWDPF quat0 0.521421 0.539137 0.661401 −89.209601       USER   NEWDPF ndihe 15       USER   NEWDPF dihe0 −52.90 20.66 −22.37 −37.72 −142.56 −47.19 12.68 3.01 −8.22           −103.33 −13.14 165.90 −35.48 −35.05 −16.41       USER                                                             USER                   x   y   z   vdW   Elec   q   RMS       ATOM   1   C2   URI   1   −3.332   −9.104   −4.868   −0.38   +0.24   +0.296   2.557       ATOM   2   N3   URI   1   −4.566   −8.909   −4.301   −0.26   −0.31   −0.292   2.557       ATOM   3   C4   URI   1   −4.959   −7.809   −3.536   −0.31   +0.29   +0.346   2.557       ATOM   4   C5   URI   1   −3.940   −6.826   −3.343   −0.32   +0.00   +0.000   2.557       ATOM   5   C6   URI   1   −2.732   −7.005   −3.897   −0.28   −0.02   −0.050   2.557       ATOM   6   N1   URI   1   −2.399   −8.131   −4.642   −0.18   +0.02   +0.039   2.557       ATOM   7   O8   URI   1   −6.107   −7.791   −3.092   −0.04   −0.39   −0.396   2.557       ATOM   8   O7   URI   1   −3.077   −10.108   −5.534   −0.16   −0.36   −0.396   2.557       ATOM   9   H3   URI   1   −5.252   −9.627   −4.451   +0.07   +0.56   +0.393   2.557       ATOM   10   C9   URI   1   −1.053   −8.284   −5.207   −0.36   +0.08   +0.174   2.557       ATOM   11   O14   URI   1   −0.142   −7.929   −4.173   +0.07   −0.09   −0.227   2.557       ATOM   12   C13   URI   1   1.129   −7.547   −4.766   −0.22   +0.05   +0.113   2.557       ATOM   13   C16   URI   1   1.643   −6.297   −4.050   −0.34   +0.06   +0.113   2.557       ATOM   14   O17   URI   1   3.050   −6.407   −3.942   −0.01   −0.27   −0.368   2.557       ATOM   15   P18   URI   1   4.172   −5.447   −3.388   −0.59   +1.41   +1.210   2.557       ATOM   16   O19   URI   1   3.703   −4.904   −2.081   −0.05   −0.84   −0.850   2.557       ATOM   17   O20   URI   1   5.480   −6.176   −3.423   +0.05   −1.56   −0.850   2.557       ATOM   18   O21   URI   1   4.007   −4.341   −4.524   −0.03   −0.58   −0.510   2.557       ATOM   19   P22   URI   1   4.039   −2.743   −4.507   −0.49   +1.40   +1.210   2.557       ATOM   20   O25   URI   1   5.386   −2.156   −4.296   −0.01   −1.33   −0.850   2.557       ATOM   21   O24   URI   1   3.273   −2.433   −5.740   −0.05   −1.01   −0.850   2.557       ATOM   22   O23   URI   1   3.217   −2.331   −3.179   +0.16   −0.28   −0.368   2.557       ATOM   23   C37   URI   1   2.167   −1.562   −3.722   −0.50   +0.23   +0.227   2.557       ATOM   24   C45   URI   1   1.554   −0.610   −2.647   −0.44   +0.13   +0.211   2.557       ATOM   25   N41   URI   1   2.638   0.205   −2.033   −0.34   −0.07   −0.650   2.557       ATOM   26   H41   URI   1   3.585   −0.104   −2.250   −0.20   −0.02   +0.440   2.557       ATOM   27   C49   URI   1   2.412   1.317   −1.326   −0.53   −0.03   +0.396   2.557       ATOM   28   O38   URI   1   1.289   1.746   −1.055   −0.03   +0.05   −0.396   2.557       ATOM   29   C50   URI   1   3.657   2.063   −0.853   −0.44   +0.00   +0.000   2.557       ATOM   30   C44   URI   1   0.742   −1.432   −1.598   −0.28   +0.05   +0.113   2.557       ATOM   31   O47   URI   1   0.029   −0.555   −0.730   +0.10   −0.02   −0.537   2.557       ATOM   32   H47   URI   1   0.689   −0.075   −0.186   +0.11   −0.03   +0.424   2.557       ATOM   33   C43   URI   1   −0.277   −2.396   −2.258   −0.30   +0.10   +0.113   2.557       ATOM   34   O48   URI   1   −0.862   −3.208   −1.247   +0.13   −0.11   −0.537   2.557       ATOM   35   H48   URI   1   −1.341   −2.579   −0.670   +0.08   −0.03   +0.424   2.557       ATOM   36   C46   URI   1   −0.414   −3.281   −3.333   −0.09   +0.16   +0.113   2.557       ATOM   37   C42   URI   1   −0.568   −4.151   −4.132   −0.17   +0.09   +0.113   2.557       ATOM   38   O39   URI   1   −1.904   −3.748   −3.852   −0.21   −0.27   −0.537   2.557       ATOM   39   H39   URI   1   −2.471   −4.040   −4.602   −0.06   −0.03   +0.424   2.557       ATOM   40   O40   URI   1   1.136   −2.433   −4.275   −0.30   −0.47   −0.227   2.557       ATOM   41   C12   URI   1   0.834   −7.310   −6.246   −0.47   +0.04   +0.113   2.557       ATOM   42   O15   URI   1   1.267   −8.439   −7.011   −0.10   −0.27   −0.537   2.557       ATOM   43   H15   URI   1   1.943   −8.091   −7.621   +0.11   +0.25   +0.424   2.557       ATOM   44   C10   URI   1   −0.710   −7.284   −6.314   −0.40   +0.03   +0.113   2.557       ATOM   45   O11   URI   1   −1.145   −7.764   −7.566   −0.04   −0.20   −0.537   2.557       ATOM   46   H11   URI   1   −1.618   −7.005   −7.967   −0.00   +0.09   +0.424   2.557       TER       ENDMDL                     MODEL   1       USER   Run = 1       USER   Cluster Rank = 19       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 4.128 A       USER       USER   Estimated Free Energy of Binding = −5.80 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +5.59e−05 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −8.58 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −10.47 kcal/mol       USER   (2) Final Internal Energy of Ligand = +1.90 kcal/mol       USER   (3) Torsional Free Energy = +4.67 kcal/mol       USER       USER       USER   DPF = doublecheck.dpf       USER   NEWDPF move doublecheck.pdbq       USER   NEWDPF about 1.052000 −3.904000 −4.439000       USER   NEWDPF tran0 −2.895035 −10.943470 −4.306050       USER   NEWDPF quat0 −0.741392 0.539450 0.399163 −165.493708       USER   NEWDPF ndihe 15       USER   NEWDPF dihe0 39.64 −129.63 −180.00 19.15 151.11 148.22 −19.49 2.51 2.54           179.98 67.99 −120.45 −119.11 −139.40 −15.68       USER                                                             USER                   x   y   z   vdW   Elec   q   RMS       ATOM   1   C2   URI   1   3.368   −5.939   −6.863   −0.54   +0.25   +0.296   4.128       ATOM   2   N3   URI   1   3.719   −5.374   −8.063   −0.45   −0.30   −0.292   4.128       ATOM   3   C4   URI   1   2.861   −5.103   −9.130   −0.75   +0.27   +0.346   4.128       ATOM   4   C5   URI   1   1.500   −5.479   −8.909   −0.70   +0.00   +0.000   4.128       ATOM   5   C6   URI   1   1.147   −6.027   −7.737   −0.52   −0.01   −0.050   4.128       ATOM   6   N1   URI   1   2.054   −6.283   −6.714   −0.28   +0.02   +0.039   4.128       ATOM   7   O8   URI   1   3.339   −4.597   −10.146   −0.17   −0.32   −0.396   4.128       ATOM   8   O7   URI   1   4.197   −6.137   −5.974   −0.08   −0.43   −0.396   4.128       ATOM   9   H3   URI   1   4.686   −5.134   −8.185   +0.02   +0.58   +0.393   4.128       ATOM   10   C9   URI   1   1.613   −6.905   −5.460   −0.44   +0.08   +0.174   4.128       ATOM   11   O14   URI   1   0.781   −7.999   −5.827   −0.02   −0.10   −0.227   4.128       ATOM   12   C13   URI   1   −0.093   −8.330   −4.714   −0.13   +0.05   +0.113   4.128       ATOM   13   C16   URI   1   −1.498   −8.588   −5.259   −0.36   +0.06   +0.113   4.128       ATOM   14   O17   URI   1   −1.367   −9.282   −6.485   +0.01   −0.21   −0.368   4.128       ATOM   15   P18   URI   1   −1.356   −10.812   −6.869   −0.70   +0.89   +1.210   4.128       ATOM   16   O19   URI   1   −2.499   −11.058   −7.794   −0.21   −0.52   −0.850   4.128       ATOM   17   O20   URI   1   0.021   −11.176   −7.331   −0.44   −1.09   −0.850   4.128       ATOM   18   O21   URI   1   −1.719   −11.342   −5.409   −0.18   −0.42   −0.510   4.128       ATOM   19   P22   URI   1   −1.190   −12.566   −4.527   −0.67   +0.86   +1.210   4.128       ATOM   20   O25   URI   1   −0.227   −13.455   −5.224   −0.10   −0.69   −0.850   4.128       ATOM   21   O24   URI   1   −0.794   −11.864   −3.281   −0.06   −0.55   −0.850   4.128       ATOM   22   O23   URI   1   −2.490   −13.497   −4.297   +0.17   −0.32   −0.368   4.128       ATOM   23   C37   URI   1   −2.746   −13.292   −2.926   −0.39   +0.15   +0.227   4.128       ATOM   24   C45   URI   1   −3.600   −14.456   −2.334   −0.28   +0.12   +0.211   4.128       ATOM   25   N41   URI   1   −2.937   −15.756   −2.631   −0.22   −0.39   −0.650   4.128       ATOM   26   H41   URI   1   −2.585   −15.852   −3.583   +0.08   +0.33   +0.440   4.128       ATOM   27   C49   URI   1   −2.725   −16.702   −1.710   −0.31   +0.20   +0.396   4.128       ATOM   28   O38   URI   1   −3.110   −16.626   −0.543   +0.10   −0.15   −0.396   4.128       ATOM   29   C50   URI   1   −1.951   −17.927   −2.189   −0.44   +0.00   +0.000   4.128       ATOM   30   C44   URI   1   −5.063   −14.383   −2.872   −0.22   +0.06   +0.113   4.128       ATOM   31   O47   URI   1   −5.888   −15.325   −2.192   +0.18   −0.19   −0.537   4.128       ATOM   32   H47   URI   1   −5.479   −15.499   −1.318   +0.12   +0.13   +0.424   4.128       ATOM   33   C43   URI   1   −5.690   −12.976   −2.700   −0.26   +0.07   +0.113   4.128       ATOM   34   O48   URI   1   −6.956   −12.954   −3.348   −0.05   −0.43   −0.537   4.128       ATOM   35   H48   URI   1   −6.757   −12.715   −4.275   +0.05   +0.38   +0.424   4.128       ATOM   36   C46   URI   1   −4.759   −11.879   −3.289   −0.26   +0.09   +0.113   4.128       ATOM   37   C42   URI   1   −5.250   −10.449   −3.014   −0.22   +0.10   +0.113   4.128       ATOM   38   O39   URI   1   −4.758   −9.571   −4.021   −0.01   −0.57   −0.537   4.128       ATOM   39   H39   URI   1   −4.220   −10.104   −4.650   +0.08   +0.43   +0.424   4.128       ATOM   40   O40   URI   1   −3.421   −12.015   −2.723   +0.11   −0.14   −0.227   4.128       ATOM   41   C12   URI   1   −0.028   −7.128   −3.773   −0.28   +0.04   +0.113   4.128       ATOM   42   O15   URI   1   0.835   −7.426   −2.670   +0.02   −0.18   −0.537   4.128       ATOM   43   H15   URI   1   0.415   −8.179   −2.214   +0.06   +0.12   +0.424   4.128       ATOM   44   C10   URI   1   0.676   −6.039   −4.615   −0.29   +0.04   +0.113   4.128       ATOM   45   O11   URI   1   1.415   −5.184   −3.774   +0.13   −0.30   −0.537   4.128       ATOM   46   H11   URI   1   1.879   −4.578   −4.389   +0.11   +0.30   +0.424   4.128       TER       ENDMDL                     MODEL   23       USER   Run = 23       USER   Cluster Rank = 20       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 6.003 A       USER       USER   Estimated Free Energy of Binding = −5.16 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +1.65e−04 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −8.47 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −9.83 kcal/mol       USER   (2) Final Internal Energy of Ligand = +1.36 kcal/mol       USER   (3) Torsional Free Energy = +4.67 kcal/mol       USER       USER       USER   DPF = doublecheck.dpf       USER   NEWDPF move doublecheck.pdbq       USER   NEWDPF about 1.052000 −3.904000 −4.439000       USER   NEWDPF tran0 −1.800622 −3.744887 −3.813789       USER   NEWDPF quat0 −0.759842 −0.527953 0.379350 122.770807       USER   NEWDPF ndihe 15       USER   NEWDPF dihe0 −87.69 −94.64 128.31 −36.84 −173.45 −174.34 8.08 43.68 −5.64           −167.44 139.06 −177.78 −89.17 −87.11 −26.44       USER                                                             USER                   x   y   z   vdW   Elec   q   RMS       ATOM   1   C2   URI   1   −3.602   −5.829   4.138   −0.18   −0.01   +0.296   6.003       ATOM   2   N3   URI   1   −4.526   −5.404   5.057   −0.17   −0.02   −0.292   6.003       ATOM   3   C4   URI   1   −5.753   −4.799   4.776   −0.31   +0.07   +0.346   6.003       ATOM   4   C5   URI   1   −6.019   −4.615   3.384   −0.59   +0.00   +0.000   6.003       ATOM   5   C6   URI   1   −5.123   −5.032   2.477   −0.38   +0.01   −0.050   6.003       ATOM   6   N1   URI   1   −3.911   −5.620   2.823   −0.10   +0.00   +0.039   6.003       ATOM   7   O8   URI   1   −6.468   −4.469   5.722   −0.63   −0.33   −0.396   6.003       ATOM   8   O7   URI   1   −2.544   −6.359   4.480   +0.20   −0.01   −0.396   6.003       ATOM   9   H3   URI   1   −4.298   −5.540   6.026   +0.09   +0.03   +0.393   6.003       ATOM   10   C9   URI   1   −2.958   −6.037   1.787   −0.10   −0.01   +0.174   6.003       ATOM   11   O14   URI   1   −3.063   −5.081   0.739   +0.15   +0.03   −0.227   6.003       ATOM   12   C13   URI   1   −2.581   −5.672   −0.498   −0.14   +0.00   +0.113   6.003       ATOM   13   C16   URI   1   −3.538   −5.286   −1.627   −0.27   +0.00   +0.113   6.003       ATOM   14   O17   URI   1   −3.065   −4.083   −2.203   +0.05   +0.05   −0.368   6.003       ATOM   15   P18   URI   1   −2.646   −3.676   −3.669   −0.30   +0.23   +1.210   6.003       ATOM   16   O19   URI   1   −3.843   −3.828   −4.544   −0.15   −0.05   −0.850   6.003       ATOM   17   O20   URI   1   −1.974   −2.338   −3.615   −0.31   −1.10   −0.850   6.003       ATOM   18   O21   URI   1   −1.652   −4.901   −3.894   +0.03   −0.12   −0.510   6.003       ATOM   19   P22   URI   1   −0.249   −5.306   −3.241   −0.21   +0.47   +1.210   6.003       ATOM   20   O25   URI   1   0.157   −4.465   −2.086   +0.17   −0.36   −0.850   6.003       ATOM   21   O24   URI   1   −0.429   −6.770   −3.074   +0.13   −0.27   −0.850   6.003       ATOM   22   O23   URI   1   0.845   −4.968   −4.379   +0.09   −0.19   −0.368   6.003       ATOM   23   C37   URI   1   1.386   −6.243   −4.641   −0.34   +0.10   +0.227   6.003       ATOM   24   C45   URI   1   2.906   −6.292   −4.292   −0.47   +0.15   +0.211   6.003       ATOM   25   N41   URI   1   3.106   −5.834   −2.890   −0.30   −0.50   −0.650   6.003       ATOM   26   H41   URI   1   2.319   −5.328   −2.486   +0.10   +0.26   +0.440   6.003       ATOM   27   C49   URI   1   4.189   −6.133   −2.165   −0.63   +0.48   +0.396   6.003       ATOM   28   O38   URI   1   5.157   −6.760   −2.598   −0.50   −0.76   −0.396   6.003       ATOM   29   C50   URI   1   4.170   −5.646   −0.719   −0.61   +0.00   +0.000   6.003       ATOM   30   C44   URI   1   3.725   −5.460   −5.327   −0.53   +0.11   +0.113   6.003       ATOM   31   O47   URI   1   5.122   −5.656   −5.124   −0.07   −0.82   −0.537   6.003       ATOM   32   H47   URI   1   5.467   −4.867   −4.655   +0.02   +0.73   +0.424   6.003       ATOM   33   C43   URI   1   3.390   −5.838   −6.793   −0.54   +0.10   +0.113   6.003       ATOM   34   O48   URI   1   4.062   −4.937   −7.665   −0.09   −0.69   −0.537   6.003       ATOM   35   H48   URI   1   3.816   −4.048   −7.340   +0.07   +0.58   +0.424   6.003       ATOM   36   C46   URI   1   1.857   −5.792   −7.040   −0.47   +0.05   +0.113   6.003       ATOM   37   C42   URI   1   1.446   −6.305   −8.429   −0.65   +0.05   +0.113   6.003       ATOM   38   O39   URI   1   0.847   −5.249   −9.173   −0.17   −0.14   −0.537   6.003       ATOM   39   H39   URI   1   0.138   −4.853   −8.616   −0.16   −0.14   +0.424   6.003       ATOM   40   O40   URI   1   1.174   −6.605   −6.038   +0.04   −0.08   −0.227   6.003       ATOM   41   C12   URI   1   −2.537   −7.178   −0.240   −0.09   +0.01   +0.113   6.003       ATOM   42   O15   URI   1   −1.188   −7.583   0.016   +0.16   −0.09   −0.537   6.003       ATOM   43   H15   URI   1   −0.969   −8.210   −0.699   +0.10   +0.09   +0.424   6.003       ATOM   44   C10   URI   1   −3.318   −7.348   1.083   −0.06   +0.01   +0.113   6.003       ATOM   45   O11   URI   1   −2.815   −8.450   1.801   +0.21   −0.06   −0.537   6.003       ATOM   46   H11   URI   1   −3.590   −8.799   2.288   +0.12   +0.05   +0.424   6.003       TER       ENDMDL                     MODEL   32       USER   Run = 32       USER   Cluster Rank = 21       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 3.573 A       USER       USER   Estimated Free Energy of Binding = −5.94 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +4.40e−05 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −8.37 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −10.61 kcal/mol       USER   (2) Final Internal Energy of Ligand = +2.24 kcal/mol       USER   (3) Torsional Free Energy = +4.67 kcal/mol       USER       USER       USER   DPF = doublecheck.dpf       USER   NEWDPF move doublecheck.pdbq       USER   NEWDPF about 1.052000 −3.904000 −4.439000       USER   NEWDPF tran0 −1.226783 −3.904388 −0.459467       USER   NEWDPF quat0 −0.586843 −0.659745 −0.469416 −86.980885       USER   NEWDPF ndihe 15       USER   NEWDPF dihe0 8.75 −1.27 87.11 −3.68 149.00 107.80 −41.27 24.28 27.06 −154.17           33.47 −151.89 1.73 120.59 32.74       USER                                                             USER                   x   y   z   vdW   Elec   q   RMS       ATOM   1   C2   URI   1   −2.905   −9.233   −6.753   −0.56   +0.23   +0.296   3.573       ATOM   2   N3   URI   1   −2.139   −9.921   −7.660   −0.37   −0.18   −0.292   3.573       ATOM   3   C4   URI   1   −0.801   −10.287   −7.503   −0.71   +0.25   +0.346   3.573       ATOM   4   C5   URI   1   −0.213   −9.870   −6.268   −0.59   +0.00   +0.000   3.573       ATOM   5   C6   URI   1   −0.954   −9.201   −5.373   −0.41   −0.03   −0.050   3.573       ATOM   6   N1   URI   1   −2.283   −8.857   −5.595   −0.22   +0.03   +0.039   3.573       ATOM   7   O8   URI   1   −0.255   −10.899   −8.420   −0.42   −0.42   −0.396   3.573       ATOM   8   O7   URI   1   −4.084   −8.958   −6.977   −0.20   −0.40   −0.396   3.573       ATOM   9   H3   URI   1   −2.585   −10.187   −8.520   +0.05   +0.21   +0.393   3.573       ATOM   10   C9   URI   1   −3.040   −8.104   −4.587   −0.32   +0.12   +0.174   3.573       ATOM   11   O14   URI   1   −2.932   −6.732   −4.948   −0.10   −0.16   −0.227   3.573       ATOM   12   C13   URI   1   −3.179   −5.908   −3.777   −0.37   +0.03   +0.113   3.573       ATOM   13   C16   URI   1   −2.149   −4.779   −3.751   −0.38   +0.02   +0.113   3.573       ATOM   14   O17   URI   1   −0.864   −5.365   −3.655   +0.10   −0.11   −0.368   3.573       ATOM   15   P18   URI   1   0.478   −4.925   −2.952   −0.19   +0.60   +1.210   3.573       ATOM   16   O19   URI   1   0.444   −5.429   −1.550   +0.17   −0.27   −0.850   3.573       ATOM   17   O20   URI   1   1.626   −5.331   −3.824   +0.12   −0.48   −0.850   3.573       ATOM   18   O21   URI   1   0.160   −3.362   −2.972   −0.16   −0.57   −0.510   3.573       ATOM   19   P22   URI   1   1.017   −2.067   −2.592   −0.30   +1.15   +1.210   3.573       ATOM   20   O25   URI   1   2.487   −2.277   −2.604   +0.07   −0.53   −0.850   3.573       ATOM   21   O24   URI   1   0.399   −1.051   −3.481   −0.23   −1.78   −0.850   3.573       ATOM   22   O23   URI   1   0.671   −1.788   −1.040   +0.15   −0.10   −0.368   3.573       ATOM   23   C37   URI   1   −0.514   −1.032   −1.145   −0.35   +0.03   +0.227   3.573       ATOM   24   C45   URI   1   −0.500   0.176   −0.157   −0.36   −0.04   +0.211   3.573       ATOM   25   N41   URI   1   0.739   0.974   −0.369   −0.19   +0.10   −0.650   3.573       ATOM   26   H41   URI   1   1.606   0.494   −0.130   +0.11   −0.04   +0.440   3.573       ATOM   27   C49   URI   1   0.745   2.193   −0.917   −0.54   −0.09   +0.396   3.573       ATOM   28   O38   URI   1   −0.272   2.807   −1.243   −0.10   +0.10   −0.396   3.573       ATOM   29   C50   URI   1   2.122   2.813   −1.132   −0.55   +0.00   +0.000   3.573       ATOM   30   C44   URI   1   −0.657   −0.326   1.313   −0.31   −0.06   +0.113   3.573       ATOM   31   O47   URI   1   −0.833   0.779   2.195   +0.12   +0.58   −0.537   3.573       ATOM   32   H47   URI   1   −0.716   1.599   1.671   +0.09   −0.37   +0.424   3.573       ATOM   33   C43   URI   1   −1.861   −1.285   1.488   −0.45   −0.08   +0.113   3.573       ATOM   34   O48   URI   1   −1.842   −1.810   2.811   −0.01   +0.39   −0.537   3.573       ATOM   35   H48   URI   1   −1.605   −1.049   3.376   −0.23   −0.54   +0.424   3.573       ATOM   36   C46   URI   1   −1.809   −2.436   0.446   −0.31   −0.04   +0.113   3.573       ATOM   37   C42   URI   1   −3.056   −3.335   0.465   −0.16   −0.06   +0.113   3.573       ATOM   38   O39   URI   1   −3.087   −4.137   −0.710   +0.09   +0.14   −0.537   3.573       ATOM   39   H39   URI   1   −3.621   −3.661   −1.386   −0.19   −0.23   +0.424   3.573       ATOM   40   O40   URI   1   −1.676   −1.877   −0.896   +0.09   +0.05   −0.227   3.573       ATOM   41   C12   URI   1   −3.061   −6.853   −2.581   −0.20   +0.03   +0.113   3.573       ATOM   42   O15   URI   1   −4.367   −7.209   −2.117   +0.13   −0.15   −0.537   3.573       ATOM   43   H15   URI   1   −4.629   −6.489   −1.514   +0.11   +0.04   +0.424   3.573       ATOM   44   C10   URI   1   −2.432   −8.131   −3.183   −0.21   +0.05   +0.113   3.573       ATOM   45   O11   URI   1   −2.873   −9.264   −2.473   +0.16   −0.23   −0.537   3.573       ATOM   46   H11   URI   1   −2.518   −10.024   −2.980   +0.10   +0.22   +0.424   3.573       TER       ENDMDL                     MODEL   8       USER   Run = 8       USER   Cluster Rank = 22       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 2.841 A       USER       USER   Estimated Free Energy of Binding = −6.22 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +2.76e−05 [Temperature =298.15 K]       USER       USER   Final Docked Energy = −8.27 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −10.89 kcal/mol       USER   (2) Final Internal Energy of Ligand = +2.62 kcal/mol       USER   (3) Torsional Free Energy = +4.67 kcal/mol       USER       USER       USER   DPF = doublecheck.dpf       USER   NEWDPF move doublecheck.pdbq       USER   NEWDPF about 1.052000 −3.904000 −4.439000       USER   NEWDPF tran0 2.383864 −6.391182 −5.360228       USER   NEWDPF quat0 0.673976 0.701601 0.231329 −66.198628       USER   NEWDPF ndihe 15       USER   NEWDPF dihe0 −95.31 149.55 25.88 −87.16 174.85 −136.14 4.97 −20.89 9.95           −116.13 −173.41 100.90 −142.48 −49.38 −42.44       USER                                                             USER                   x   y   z   vdW   Elec   q   RMS       ATOM   1   C2   URI   1   −2.336   −13.202   −3.892   −0.39   +0.23   +0.296   2.841       ATOM   2   N3   URI   1   −3.242   −13.554   −2.924   −0.20   −0.20   −0.292   2.841       ATOM   3   C4   URI   1   −3.988   −12.677   −2.134   −0.22   +0.18   +0.346   2.841       ATOM   4   C5   URI   1   −3.739   −11.292   −2.386   −0.22   +0.00   +0.000   2.841       ATOM   5   C6   URI   1   −2.859   −10.939   −3.334   −0.31   −0.03   −0.050   2.841       ATOM   6   N1   URI   1   −2.137   −11.863   −4.082   −0.29   +0.03   +0.039   2.841       ATOM   7   O8   URI   1   −4.756   −13.157   −1.301   +0.18   −0.16   −0.396   2.841       ATOM   8   O7   URI   1   −1.725   −14.048   −4.546   −0.19   −0.30   −0.396   2.841       ATOM   9   H3   URI   1   −3.381   −14.536   −2.769   +0.10   +0.25   +0.393   2.841       ATOM   10   C9   URI   1   −1.170   −11.417   −5.092   −0.56   +0.13   +0.174   2.841       ATOM   11   O14   URI   1   −0.857   −10.066   −4.777   +0.06   −0.14   −0.227   2.841       ATOM   12   C13   URI   1   −0.351   −9.402   −5.967   −0.50   +0.07   +0.113   2.841       ATOM   13   C16   URI   1   −0.983   −8.012   −6.055   −0.42   +0.05   +0.113   2.841       ATOM   14   O17   URI   1   0.060   −7.072   −6.228   +0.04   −0.08   −0.368   2.841       ATOM   15   P18   URI   1   1.046   −6.755   −7.419   −0.54   +0.39   +1.210   2.841       ATOM   16   O19   URI   1   1.073   −7.945   −8.316   −0.09   −0.50   −0.850   2.841       ATOM   17   O20   URI   1   0.669   −5.431   −8.008   +0.13   +0.06   −0.850   2.841       ATOM   18   O21   URI   1   2.366   −6.723   −6.524   −0.01   −0.29   −0.510   2.841       ATOM   19   P22   URI   1   2.620   −6.530   −4.957   −0.47   +0.76   +1.210   2.841       ATOM   20   O25   URI   1   1.962   −7.547   −4.098   +0.04   −0.43   −0.850   2.841       ATOM   21   O24   URI   1   4.095   −6.370   −4.930   −0.10   −0.85   −0.850   2.841       ATOM   22   O23   URI   1   1.866   −5.152   −4.586   +0.11   −0.22   −0.368   2.841       ATOM   23   C37   URI   1   2.945   −4.247   −4.516   −0.38   +0.20   +0.227   2.841       ATOM   24   C45   URI   1   2.447   −2.799   −4.216   −0.40   +0.21   +0.211   2.841       ATOM   25   N41   URI   1   1.598   −2.812   −2.993   −0.17   −0.59   −0.650   2.841       ATOM   26   H41   URI   1   1.219   −3.726   −2.741   +0.11   +0.32   +0.440   2.841       ATOM   27   C49   URI   1   1.408   −1.741   −2.216   −0.31   +0.25   +0.396   2.841       ATOM   28   O38   URI   1   1.860   −0.622   −2.463   −0.01   −0.19   −0.396   2.841       ATOM   29   C50   URI   1   0.577   −1.977   −0.958   −0.21   +0.00   +0.000   2.841       ATOM   30   C44   URI   1   1.712   −2.211   −5.461   −0.54   +0.16   +0.113   2.841       ATOM   31   O47   URI   1   1.424   −0.831   −5.257   −0.66   −1.13   −0.537   2.841       ATOM   32   H47   URI   1   0.453   −0.743   −5.149   +0.02   +1.21   +0.424   2.841       ATOM   33   C43   URI   1   2.544   −2.347   −6.761   −0.52   +0.13   +0.113   2.841       ATOM   34   O48   URI   1   1.747   −1.927   −7.863   −0.09   −0.63   −0.537   2.841       ATOM   35   H48   URI   1   2.243   −2.220   −8.653   +0.06   +0.46   +0.424   2.841       ATOM   36   C46   URI   1   3.022   −3.811   −6.963   −0.54   +0.11   +0.113   2.841       ATOM   37   C42   URI   1   3.981   −3.984   −8.152   −0.56   +0.16   +0.113   2.841       ATOM   38   O39   URI   1   3.240   −3.997   −9.367   −0.17   −0.48   −0.537   2.841       ATOM   39   H39   URI   1   3.760   −4.504   −10.032   −0.07   +0.35   +0.424   2.841       ATOM   40   O40   URI   1   3.707   −4.273   −5.760   +0.01   −0.27   −0.227   2.841       ATOM   41   C12   URI   1   −0.736   −10.309   −7.135   −0.71   +0.08   +0.113   2.841       ATOM   42   O15   URI   1   0.405   −11.066   −7.553   −0.42   −0.70   −0.537   2.841       ATOM   43   H15   URI   1   0.146   −11.470   −8.402   +0.03   +0.58   +0.424   2.841       ATOM   44   C10   URI   1   −1.736   −11.308   −6.510   −0.65   +0.09   +0.113   2.841       ATOM   45   O11   URI   1   −1.654   −12.549   −7.173   +0.29   −0.22   −0.537   2.841       ATOM   46   H11   URI   1   −2.496   −12.999   −6.953   −0.22   +0.01   +0.424   2.841       TER       ENDMDL                     MODEL   41       USER   Run = 41       USER   Cluster Rank = 23       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 4.246 A       USER       USER   Estimated Free Energy of Binding = −6.41 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +2.00e−05 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −8.20 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −11.08 kcal/mol       USER   (2) Final Internal Energy of Ligand = +2.88 kcal/mol       USER   (3) Torsional Free Energy = +4.67 kcal/mol       USER       USER       USER   DPF = doublecheck.dpf       USER   NEWDPF move doublecheck.pdbq       USER   NEWDPF about 1.052000 −3.904000 −4.439000       USER   NEWDPF tran0 −0.398767 −2.228535 −0.687848       USER   NEWDPF quat0 −0.979119 0.091400 −0.181579 −27.327284       USER   NEWDPF ndihe 15       USER   NEWDPF dihe0 −153.99 16.76 91.70 −54.46 8.55 154.79 124.82 −11.24 −11.92           137.64 −179.94 59.98 18.73 3.12 38.88       USER                                                             USER                   x   y   z   vdW   Elec   q   RMS       ATOM   1   C2   URI   1   −2.203   −8.656   −5.811   −0.41   +0.19   +0.296   4.246       ATOM   2   N3   URI   1   −2.030   −10.016   −5.745   −0.27   −0.21   −0.292   4.246       ATOM   3   C4   URI   1   −1.907   −10.777   −4.582   −0.44   +0.25   +0.346   4.246       ATOM   4   C5   URI   1   −1.957   −10.022   −3.369   −0.32   +0.00   +0.000   4.246       ATOM   5   C6   URI   1   −2.130   −8.693   −3.423   −0.25   −0.02   −0.050   4.246       ATOM   6   N1   URI   1   −2.237   −7.989   −4.618   −0.17   +0.02   +0.039   4.246       ATOM   7   O8   URI   1   −1.750   −11.992   −4.697   −0.14   −0.32   −0.396   4.246       ATOM   8   O7   URI   1   −2.308   −8.068   −6.888   −0.18   −0.26   −0.396   4.246       ATOM   9   H3   URI   1   −1.989   −10.510   −6.619   +0.08   +0.29   +0.393   4.246       ATOM   10   C9   URI   1   −2.404   −6.531   −4.616   −0.34   +0.07   +0.174   4.246       ATOM   11   O14   URI   1   −1.121   −5.982   −4.894   +0.07   −0.02   −0.227   4.246       ATOM   12   C13   URI   1   −1.070   −4.614   −4.405   +0.00   +0.03   +0.113   4.246       ATOM   13   C16   URI   1   0.274   −4.395   −3.710   −0.24   +0.08   +0.113   4.246       ATOM   14   O17   URI   1   0.297   −3.068   −3.219   −0.22   −0.57   −0.368   4.246       ATOM   15   P18   URI   1   1.333   −1.885   −3.342   −0.30   +1.59   +1.210   4.246       ATOM   16   O19   URI   1   2.619   −2.340   −2.742   +0.08   −0.56   −0.850   4.246       ATOM   17   O20   URI   1   1.343   −1.409   −4.762   −0.57   −1.69   −0.850   4.246       ATOM   18   O21   URI   1   0.579   −0.910   −2.330   −0.01   −0.37   −0.510   4.246       ATOM   19   P22   URI   1   −0.950   −0.769   −1.883   −0.33   +0.39   +1.210   4.246       ATOM   20   O25   URI   1   −1.922   −0.767   −3.005   −0.11   −0.45   −0.850   4.246       ATOM   21   O24   URI   1   −1.030   −1.808   −0.825   +0.07   +0.01   −0.850   4.246       ATOM   22   O23   URI   1   −1.060   0.718   −1.264   −0.04   +0.02   −0.368   4.246       ATOM   23   C37   URI   1   −1.560   0.453   0.028   −0.53   −0.10   +0.227   4.246       ATOM   24   C45   URI   1   −1.931   1.774   0.770   −0.63   −0.15   +0.211   4.246       ATOM   25   N41   URI   1   −2.858   2.573   −0.078   −0.52   +0.32   −0.650   4.246       ATOM   26   H41   URI   1   −3.843   2.503   0.178   +0.04   −0.20   +0.440   4.246       ATOM   27   C49   URI   1   −2.446   3.400   −1.045   −0.80   −0.12   +0.396   4.246       ATOM   28   O38   URI   1   −1.268   3.537   −1.377   −0.15   +0.10   −0.396   4.246       ATOM   29   C50   URI   1   −3.543   4.198   −1.743   −0.87   +0.00   +0.000   4.246       ATOM   30   C44   URI   1   −0.638   2.556   1.162   −0.48   −0.09   +0.113   4.246       ATOM   31   O47   URI   1   −0.964   3.661   2.000   −0.03   +0.69   −0.537   4.246       ATOM   32   H47   URI   1   −0.165   4.223   2.073   +0.09   −0.86   +0.424   4.246       ATOM   33   C43   URI   1   0.390   1.668   1.907   −0.32   −0.08   +0.113   4.246       ATOM   34   O48   URI   1   1.590   2.410   2.093   +0.09   +0.35   −0.537   4.246       ATOM   35   H48   URI   1   1.320   3.191   2.615   −0.06   −0.46   +0.424   4.246       ATOM   36   C46   URI   1   0.675   0.363   1.112   −0.21   −0.04   +0.113   4.246       ATOM   37   C42   URI   1   1.569   −0.632   1.870   −0.13   −0.02   +0.113   4.246       ATOM   38   O39   URI   1   2.375   −1.353   0.945   +0.15   −0.01   −0.537   4.246       ATOM   39   H39   URI   1   1.867   −2.145   0.656   +0.11   +0.04   +0.424   4.246       ATOM   40   O40   URI   1   −0.583   −0.306   0.801   +0.09   +0.09   −0.227   4.246       ATOM   41   C12   URI   1   −2.262   −4.474   −3.459   −0.39   +0.02   +0.113   4.246       ATOM   42   O15   URI   1   −3.325   −3.780   −4.122   −0.15   −0.03   −0.537   4.246       ATOM   43   H15   URI   1   −3.654   −3.135   −3.469   −0.05   +0.00   +0.424   4.246       ATOM   44   C10   URI   1   −2.737   −5.930   −3.249   −0.29   +0.03   +0.113   4.246       ATOM   45   O11   URI   1   −4.128   −5.955   −3.023   +0.04   −0.10   −0.537   4.246       ATOM   46   H11   URI   1   −4.475   −5.215   −3.562   +0.07   +0.04   +0.424   4.246       TER       ENDMDL                     MODEL   21       USER   Run = 21       USER   Cluster Rank = 24       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 2.765 A       USER       USER   Estimated Free Energy of Binding = −5.92 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +4.56e−05 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −8.17 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −10.59 kcal/mol       USER   (2) Final Internal Energy of Ligand = +2.42 kcal/mol       USER   (3) Torsional Free Energy = +4.67 kcal/mol       USER       USER       USER   DPF = doublecheck.dpf       USER   NEWDPF move doublecheck.pdbq       USER   NEWDPF about 1.052000 −3.904000 −4.439000       USER   NEWDPF tran0 0.964891 −3.752031 −4.416769       USER   NEWDPF quat0 0.123849 0.970112 −0.208674 −6.493818       USER   NEWDPF ndihe 15       USER   NEWDPF dihe0 83.98 −153.69 167.36 26.39 53.80 127.71 −100.18 0.03 −54.90           −114.03 143.34 −18.16 −98.51 −76.73 −10.42       USER                                                             USER                   x   y   z   vdW   Elec   q   RMS       ATOM   1   C2   URI   1   −1.245   −11.674   −6.199   −0.66   +0.25   +0.296   2.765       ATOM   2   N3   URI   1   −1.215   −12.859   −5.508   −0.42   −0.21   −0.292   2.765       ATOM   3   C4   URI   1   −1.225   −13.006   −4.120   −0.71   +0.24   +0.346   2.765       ATOM   4   C5   URI   1   −1.255   −11.776   −3.392   −0.48   +0.00   +0.000   2.765       ATOM   5   C6   URI   1   −1.288   −10.613   −4.059   −0.27   −0.03   −0.050   2.765       ATOM   6   N1   URI   1   −1.266   −10.532   −5.447   −0.32   +0.03   +0.039   2.765       ATOM   7   O8   URI   1   −1.188   −14.145   −3.657   −0.22   −0.31   −0.396   2.765       ATOM   8   O7   URI   1   −1.239   −11.641   −7.430   −0.27   −0.30   −0.396   2.765       ATOM   9   H3   URI   1   −1.184   −13.701   −6.054   −0.20   +0.15   +0.393   2.765       ATOM   10   C9   URI   1   −1.283   −9.230   −6.123   −0.47   +0.10   +0.174   2.765       ATOM   11   O14   URI   1   −0.246   −8.458   −5.529   +0.03   −0.10   −0.227   2.765       ATOM   12   C13   URI   1   −0.518   −7.046   −5.741   −0.35   +0.02   +0.113   2.765       ATOM   13   C16   URI   1   −0.228   −6.295   −4.441   −0.27   +0.03   +0.113   2.765       ATOM   14   O17   URI   1   1.036   −5.671   −4.573   +0.10   −0.16   −0.368   2.765       ATOM   15   P18   URI   1   1.498   −4.165   −4.647   −0.29   +0.94   +1.210   2.765       ATOM   16   O19   URI   1   2.554   −4.063   −5.694   +0.07   −0.72   −0.850   2.765       ATOM   17   O20   URI   1   0.282   −3.301   −4.781   −0.20   −1.75   −0.850   2.765       ATOM   18   O21   URI   1   2.167   −4.136   −3.200   +0.11   −0.37   −0.510   2.765       ATOM   19   P22   URI   1   1.586   −4.322   −1.722   −0.20   +0.58   +1.210   2.765       ATOM   20   O25   URI   1   0.967   −5.647   −1.467   +0.14   −0.29   −0.850   2.765       ATOM   21   O24   URI   1   2.739   −3.865   −0.907   +0.12   −0.43   −0.850   2.765       ATOM   22   O23   URI   1   0.349   −3.286   −1.635   +0.16   −0.17   −0.368   2.765       ATOM   23   C37   URI   1   0.091   −3.268   −0.249   −0.13   +0.03   +0.227   2.765       ATOM   24   C45   URI   1   −1.337   −2.716   0.049   −0.25   −0.03   +0.211   2.765       ATOM   25   N41   URI   1   −2.339   −3.489   −0.735   −0.11   +0.16   −0.650   2.765       ATOM   26   H41   URI   1   −2.948   −2.926   −1.330   −0.19   −0.35   +0.440   2.765       ATOM   27   C49   URI   1   −2.396   −4.825   −0.746   −0.19   −0.01   +0.396   2.765       ATOM   28   O38   URI   1   −1.671   −5.551   −0.064   +0.20   −0.02   −0.396   2.765       ATOM   29   C50   URI   1   −3.436   −5.434   −1.682   −0.25   +0.00   +0.000   2.765       ATOM   30   C44   URI   1   −1.395   −1.183   −0.233   −0.38   −0.03   +0.113   2.765       ATOM   31   O47   URI   1   −2.636   −0.644   0.215   −0.03   +0.37   −0.537   2.765       ATOM   32   H47   URI   1   −2.636   −0.676   1.196   +0.02   −0.39   +0.424   2.765       ATOM   33   C43   URI   1   −0.249   −0.406   0.464   −0.27   −0.03   +0.113   2.765       ATOM   34   O48   URI   1   −0.286   0.950   0.036   +0.07   +0.16   −0.537   2.765       ATOM   35   H48   URI   1   0.517   1.059   −0.511   +0.10   −0.06   +0.424   2.765       ATOM   36   C46   URI   1   1.130   −1.042   0.136   −0.19   +0.00   +0.113   2.765       ATOM   37   C42   URI   1   2.295   −0.415   0.918   −0.19   −0.01   +0.113   2.765       ATOM   38   O39   URI   1   3.528   −0.964   0.467   +0.18   +0.05   −0.537   2.765       ATOM   39   H39   URI   1   3.322   −1.752   −0.087   −0.02   −0.01   +0.424   2.765       ATOM   40   O40   URI   1   1.098   −2.469   0.441   +0.19   −0.02   −0.227   2.765       ATOM   41   C12   URI   1   −1.986   −6.972   −6.160   −0.36   +0.04   +0.113   2.765       ATOM   42   O15   URI   1   −2.074   −6.797   −7.578   −0.14   −0.13   −0.537   2.765       ATOM   43   H15   URI   1   −1.536   −6.006   −7.771   −0.24   −0.27   +0.424   2.765       ATOM   44   C10   URI   1   −2.529   −8.385   −5.846   −0.40   +0.08   +0.113   2.765       ATOM   45   O11   URI   1   −3.561   −8.715   −6.747   −0.23   −0.56   −0.537   2.765       ATOM   46   H11   URI   1   −3.094   −8.971   −7.569   +0.07   +0.30   +0.424   2.765       TER       ENDMDL                     MODEL   42       USER   Run = 42       USER   Cluster Rank = 25       USER   Number of conformations in this cluster = 2       USER       USER   RMSD from reference structure = 4.064 A       USER       USER   Estimated Free Energy of Binding = −5.25 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +1.43e−04 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −8.08 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −9.92 kcal/mol       USER   (2) Final Internal Energy of Ligand = +1.83 kcal/mol       USER   (3) Torsional Free Energy = +4.67 kcal/mol       USER       USER       USER   DPF = doublecheck.dpf       USER   NEWDPF move doublecheck.pdbq       USER   NEWDPF about 1.052000 −3.904000 −4.439000       USER   NEWDPF tran0 −4.421231 −2.595916 −1.735647       USER   NEWDPF quat0 0.491085 −0.425063 −0.760367 −15.543889       USER   NEWDPF ndihe 15       USER   NEWDPF dihe0 −105.10 −166.13 −145.80 147.36 −112.17 120.92 −55.25 43.24           3.19 177.00 −93.95 103.47 82.54 −89.22 44.60       USER                                                             USER                   x   y   z   vdW   Elec   q   RMS       ATOM   1   C2   URI   1   −5.439   −10.942   −2.071   −0.21   +0.18   +0.296   4.064       ATOM   2   N3   URI   1   −5.046   −11.992   −1.279   −0.07   −0.13   −0.292   4.064       ATOM   3   C4   URI   1   −4.737   −11.930   0.081   −0.07   +0.10   +0.346   4.064       ATOM   4   C5   URI   1   −4.842   −10.625   0.655   −0.05   +0.00   +0.000   4.064       ATOM   5   C6   URI   1   −5.231   −9.594   −0.110   −0.08   −0.01   −0.050   4.064       ATOM   6   N1   URI   1   −5.515   −9.719   −1.465   −0.10   +0.02   +0.039   4.064       ATOM   7   O8   URI   1   −4.392   −12.967   0.646   +0.21   −0.11   −0.396   4.064       ATOM   8   O7   URI   1   −5.697   −11.094   −3.266   −0.04   −0.42   −0.396   4.064       ATOM   9   H3   URI   1   −4.973   −12.890   −1.722   +0.11   +0.18   +0.393   4.064       ATOM   10   C9   URI   1   −5.915   −8.551   −2.258   −0.18   +0.11   −0.174   4.064       ATOM   11   O14   URI   1   −4.796   −8.216   −3.070   −0.01   −0.16   −0.227   4.064       ATOM   12   C13   URI   1   −4.897   −6.823   −3.472   −0.32   +0.05   +0.113   4.064       ATOM   13   C16   URI   1   −3.517   −6.177   −3.339   −0.33   +0.03   +0.113   4.064       ATOM   14   O17   URI   1   −2.830   −6.365   −4.561   −0.03   −0.16   −0.368   4.064       ATOM   15   P18   URI   1   −2.292   −7.642   −5.317   −0.34   +0.73   +1.210   4.064       ATOM   16   O19   URI   1   −2.247   −8.765   −4.338   +0.10   −0.47   −0.850   4.064       ATOM   17   O20   URI   1   −3.093   −7.825   −6.569   −0.29   −1.07   −0.850   4.064       ATOM   18   O21   URI   1   −0.821   −7.074   −5.556   +0.06   −0.12   −0.510   4.064       ATOM   19   P22   URI   1   0.333   −6.578   −4.567   −0.29   +0.39   +1.210   4.064       ATOM   20   O25   URI   1   −0.075   −6.484   −3.143   +0.13   −0.28   −0.850   4.064       ATOM   21   O24   URI   1   1.450   −7.470   −4.969   −0.01   −0.40   −0.850   4.064       ATOM   22   O23   URI   1   0.612   −5.047   −4.999   +0.08   −0.12   −0.368   4.064       ATOM   23   C37   URI   1   1.876   −5.150   −5.614   −0.34   +0.12   +0.227   4.064       ATOM   24   C45   URI   1   2.943   −4.303   −4.853   −0.39   +0.19   +0.211   4.064       ATOM   25   N41   URI   1   2.944   −4.687   −3.415   −0.21   −0.52   −0.650   4.064       ATOM   26   H41   URI   1   2.200   −4.268   −2.856   +0.10   +0.30   +0.440   4.064       ATOM   27   C49   URI   1   3.789   −5.582   −2.891   −0.58   +0.40   +0.396   4.064       ATOM   28   O38   URI   1   4.690   −6.132   −3.526   −0.28   −0.54   −0.396   4.064       ATOM   29   C50   URI   1   3.576   −5.907   −1.416   −0.59   +0.00   +0.000   4.064       ATOM   30   C44   URI   1   2.684   −2.781   −5.076   −0.47   +0.12   +0.113   4.064       ATOM   31   O47   URI   1   3.760   −2.014   −4.542   −0.08   −0.58   −0.537   4.064       ATOM   32   H47   URI   1   3.389   −1.423   −3.853   +0.06   +0.35   +0.424   4.064       ATOM   33   C43   URI   1   2.526   −2.418   −6.575   −0.57   +0.13   +0.113   4.064       ATOM   34   O48   URI   1   2.146   −1.051   −6.680   −0.23   −0.92   −0.537   4.064       ATOM   35   H48   URI   1   1.312   −1.064   −7.189   +0.02   +0.71   +0.424   4.064       ATOM   36   C46   URI   1   1.469   −3.330   −7.257   −0.49   +0.06   +0.113   4.064       ATOM   37   C42   URI   1   1.375   −3.126   −8.777   −0.75   +0.06   +0.113   4.064       ATOM   38   O39   URI   1   0.409   −4.017   −9.323   −0.22   −0.08   −0.537   4.064       ATOM   39   H39   URI   1   −0.310   −4.126   −8.659   −0.11   −0.29   +0.424   4.064       ATOM   40   O40   URI   1   1.796   −4.730   −7.009   +0.03   −0.10   −0.227   4.064       ATOM   41   C12   URI   1   −5.940   −6.204   −2.543   −0.55   +0.01   +0.113   4.064       ATOM   42   O15   URI   1   −7.188   −6.082   −3.232   −0.31   −0.03   −0.537   4.064       ATOM   43   H15   URI   1   −7.479   −6.999   −3.396   +0.02   +0.29   +0.424   4.064       ATOM   44   C10   URI   1   −6.133   −7.273   −1.443   −0.32   +0.02   +0.113   4.064       ATOM   45   O11   URI   1   −7.451   −7.221   −0.948   +0.00   +0.01   −0.537   4.064       ATOM   46   H11   URI   1   −7.415   −6.556   −0.229   +0.09   −0.10   +0.424   4.064       TER       ENDMDL                     MODEL   40       USER   Run = 40       USER   Cluster Rank = 25       USER   Number of conformations in this cluster = 2       USER       USER   RMSD from reference structure = 3.932 A       USER       USER   Estimated Free Energy of Binding = −3.57 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +0.00 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −6.19 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −8.24 kcal/mol       USER   (2) Final Internal Energy of Ligand = +2.05 kcal/mol       USER   (3) Torsional Free Energy = +4.67 kcal/mol       USER       USER       USER   DPF = doublecheck.dpf       USER   NEWDPF move doublecheck.pdbq       USER   NEWDPF about 1.052000 −3.904000 −4.439000       USER   NEWDPF tran0 −2.994607 −2.352659 −1.172688       USER   NEWDPF quat0 −0.223679 −0.666115 −0.711519 −5.938739       USER   NEWDPF ndihe 15       USER   NEWDPF dihe0 166.81 34.55 45.69 76.52 174.28 −152.53 −52.12 32.99 −67.27           −147.08 −2.44 −15.78 67.69 −99.24 −1.96       USER                                                             USER                   x   y   z   vdW   Elec   q   RMS       ATOM   1   C2   URI   1   −5.108   −10.329   −2.823   −0.24   +0.23   +0.296   3.932       ATOM   2   N3   URI   1   −4.899   −11.530   −2.193   −0.12   −0.17   −0.292   3.932       ATOM   3   C4   URI   1   −4.652   −11.715   −0.831   −0.10   +0.13   +0.346   3.932       ATOM   4   C5   URI   1   −4.609   −10.509   −0.065   −0.07   +0.00   +0.000   3.932       ATOM   5   C6   URI   1   −4.818   −9.331   −0.672   −0.10   −0.01   −0.050   3.932       ATOM   6   N1   URI   1   −5.049   −9.211   −2.038   −0.12   +0.02   +0.039   3.932       ATOM   7   O8   URI   1   −4.478   −12.863   −0.424   +0.20   −0.14   −0.396   3.932       ATOM   8   O7   URI   1   −5.325   −10.262   −4.034   +0.14   −0.49   −0.396   3.932       ATOM   9   H3   URI   1   −4.926   −12.353   −2.766   +0.10   +0.25   +0.393   3.932       ATOM   10   C9   URI   1   −5.248   −7.893   −2.651   −0.31   +0.10   +0.174   3.932       ATOM   11   O14   URI   1   −4.066   −7.147   −2.391   +0.13   −0.07   −0.227   3.932       ATOM   12   C13   URI   1   −4.365   −5.728   −2.482   −0.37   +0.01   +0.113   3.932       ATOM   13   C16   URI   1   −3.677   −5.010   −1.320   −0.29   −0.01   +0.113   3.932       ATOM   14   O17   URI   1   −2.310   −4.857   −1.653   +0.13   −0.02   −0.368   3.932       ATOM   15   P18   URI   1   −1.066   −5.825   −1.594   −0.13   +0.25   +1.210   3.932       ATOM   16   O19   URI   1   0.080   −5.060   −1.025   +0.19   −0.22   −0.850   3.932       ATOM   17   O20   URI   1   −1.482   −7.091   −0.909   +0.18   −0.16   −0.850   3.932       ATOM   18   O21   URI   1   −0.897   −5.959   −3.173   +0.15   −0.15   −0.510   3.932       ATOM   19   P22   URI   1   0.365   −6.227   −4.119   −0.27   +0.42   +1.210   3.932       ATOM   20   O25   URI   1   1.454   −7.011   −3.484   +0.03   −0.37   −0.850   3.932       ATOM   21   O24   URI   1   −0.305   −6.732   −5.344   +0.08   −0.17   −0.850   3.932       ATOM   22   O23   URI   1   1.015   −4.768   −4.357   +0.09   −0.21   −0.368   3.932       ATOM   23   O37   URI   1   2.098   −5.075   −5.206   −0.34   +0.14   +0.227   3.932       ATOM   24   C45   URI   1   3.430   −4.476   −4.657   −0.45   +0.21   +0.211   3.932       ATOM   25   N41   URI   1   3.629   −4.920   −3.250   −0.30   −0.63   −0.650   3.932       ATOM   26   H41   URI   1   3.060   −4.431   −2.560   +0.09   +0.35   +0.440   3.932       ATOM   27   C49   URI   1   4.419   −5.942   −2.904   −0.66   +0.52   +0.396   3.932       ATOM   28   O38   URI   1   5.110   −6.579   −3.701   −0.28   −0.60   −0.396   3.932       ATOM   29   C50   URI   1   4.423   −6.300   −1.421   −0.65   +0.00   +0.000   3.932       ATOM   30   C44   URI   1   3.429   −2.923   −4.811   −0.50   +0.12   +0.113   3.932       ATOM   31   O47   URI   1   4.711   −2.394   −4.488   −0.13   −0.72   −0.537   3.932       ATOM   32   H47   URI   1   4.825   −1.563   −4.995   +0.05   +0.63   +0.424   3.932       ATOM   33   C43   URI   1   3.064   −2.468   −6.247   −0.59   +0.14   +0.113   3.932       ATOM   34   O48   URI   1   2.938   −1.051   −6.263   −0.15   −0.78   −0.537   3.932       ATOM   35   H48   URI   1   3.859   −0.721   −6.264   +0.02   +0.58   +0.424   3.932       ATOM   36   C46   URI   1   1.744   −3.137   −6.721   −0.53   +0.09   +0.113   3.932       ATOM   37   C42   URI   1   1.406   −2.848   −8.193   −0.71   +0.07   +0.113   3.932       ATOM   38   O39   URI   1   0.527   −1.732   −8.274   −0.36   −0.46   −0.537   3.932       ATOM   39   H39   URI   1   −0.194   −1.962   −8.904   +0.03   +0.26   +0.424   3.932       ATOM   40   O40   URI   1   1.839   −4.583   −6.555   +0.04   −0.11   −0.227   3.932       ATOM   41   C12   URI   1   −5.889   −5.628   −2.430   −0.60   +0.00   +0.113   3.932       ATOM   42   O15   URI   1   −6.403   −5.419   −3.749   −0.20   +0.05   −0.537   3.932       ATOM   43   H15   URI   1   −5.617   −5.321   −4.317   +0.07   −0.02   +0.424   3.932       ATOM   44   C10   URI   1   −6.335   −7.042   −1.990   −0.43   +0.03   +0.113   3.932       ATOM   45   O11   URI   1   −7.598   −7.339   −2.537   −0.06   −0.19   −0.537   3.932       ATOM   46   H11   URI   1   −7.936   −8.076   −1.987   +0.07   +0.15   +0.424   3.932       TER       ENDMDL                     MODEL   4       USER   Run = 4       USER   Cluster Rank = 26       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 3.496 A       USER       USER   Estimated Free Energy of Binding = −6.12 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +3.26e−05 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −8.06 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −10.79 kcal/mol       USER   (2) Final Internal Energy of Ligand = +2.73 kcal/mol       USER   (3) Torsional Free Energy = +4.67 kcal/mol       USER       USER       USER   DPF = doublecheck.dpf       USER   NEWDPF move doublecheck.pdbq       USER   NEWDPF about 1.052000 −3.904000 −4.439000       USER   NEWDPF tran0 5.777373 −3.742958 −5.614121       USER   NEWDPF quat0 −0.373944 −0.595390 −0.711110 44.815710       USER   NEWDPF ndihe 15       USER   NEWDPF dihe0 −178.30 −166.94 179.64 −105.88 −141.16 −145.33 −72.12 39.48           2.46 −2.12 −12.15 −151.19 −82.48 78.87 −3.97       USER                                                             USER                   x   y   z   vdW   Elec   q   RMS       ATOM   1   C2   URI   1   −0.040   −9.615   −7.191   −0.71   +0.20   +0.296   3.496       ATOM   2   N3   URI   1   −0.889   −10.361   −6.413   −0.39   −0.21   −0.292   3.496       ATOM   3   C4   URI   1   −1.352   −10.025   −5.140   −0.44   +0.22   +0.346   3.496       ATOM   4   C5   URI   1   −0.856   −8.783   −4.636   −0.31   +0.00   +0.000   3.496       ATOM   5   C6   URI   1   −0.030   −8.044   −5.391   −0.39   −0.02   −0.050   3.496       ATOM   6   N1   URI   1   0.404   −8.440   −6.652   −0.36   +0.02   +0.039   3.496       ATOM   7   O8   URI   1   −2.107   −10.813   −4.570   −0.05   −0.30   −0.396   3.496       ATOM   8   O7   URI   1   0.312   −9.991   −8.310   −0.24   −0.36   −0.396   3.496       ATOM   9   H3   URI   1   −1.207   −11.233   −6.798   +0.06   +0.32   +0.393   3.496       ATOM   10   C9   URI   1   1.327   −7.600   −7.425   −0.48   +0.08   +0.174   3.496       ATOM   11   O14   URI   1   2.483   −7.425   −6.614   +0.03   −0.13   −0.227   3.496       ATOM   12   C13   URI   1   3.190   −6.230   −7.041   −0.44   +0.09   +0.113   3.496       ATOM   13   C16   URI   1   3.631   −5.455   −5.798   −0.52   +0.11   +0.113   3.496       ATOM   14   O17   URI   1   2.752   −4.357   −5.638   +0.07   −0.31   −0.368   3.496       ATOM   15   P18   URI   1   1.913   −3.811   −4.418   −0.31   +1.06   +1.210   3.496       ATOM   16   O19   URI   1   2.776   −2.863   −3.659   +0.05   −0.75   −0.850   3.496       ATOM   17   O20   URI   1   0.597   −3.315   −4.933   −0.26   −1.40   −0.850   3.496       ATOM   18   O21   URI   1   1.832   −5.205   −3.648   +0.12   −0.30   −0.510   3.496       ATOM   19   P22   URI   1   1.910   −5.606   −2.102   −0.30   +0.60   +1.210   3.496       ATOM   20   O25   URI   1   1.628   −7.036   −1.822   −0.01   −0.29   −0.850   3.496       ATOM   21   O24   URI   1   3.218   −5.013   −1.724   +0.00   −0.66   −0.850   3.496       ATOM   22   O23   URI   1   0.681   −4.819   −1.411   +0.18   −0.13   −0.368   3.496       ATOM   23   C37   URI   1   1.358   −3.839   −0.658   −0.17   +0.07   +0.227   3.496       ATOM   24   C45   URI   1   1.002   −3.950   0.857   −0.11   +0.03   +0.211   3.496       ATOM   25   N41   URI   1   1.253   −5.341   1.324   −0.07   −0.13   −0.650   3.496       ATOM   26   H41   URI   1   0.430   −5.944   1.341   +0.11   +0.06   +0.440   3.496       ATOM   27   C49   URI   1   2.469   −5.813   1.614   −0.26   +0.12   +0.396   3.496       ATOM   28   O38   URI   1   3.496   −5.133   1.589   +0.07   −0.18   −0.396   3.496       ATOM   29   C50   URI   1   2.531   −7.291   1.990   −0.33   +0.00   +0.000   3.496       ATOM   30   C44   URI   1   −0.465   −3.480   1.104   −0.11   −0.01   +0.113   3.496       ATOM   31   O47   URI   1   −0.730   −3.401   2.502   +0.18   +0.09   −0.537   3.496       ATOM   32   H47   URI   1   −1.571   −2.910   2.617   +0.10   −0.15   +0.424   3.496       ATOM   33   C43   URI   1   −0.760   −2.094   0.475   −0.22   −0.02   +0.113   3.496       ATOM   34   O48   URI   1   −2.147   −1.812   0.614   −0.01   +0.29   −0.537   3.496       ATOM   35   H48   URI   1   −2.457   −1.637   −0.297   −0.21   −0.27   +0.424   3.496       ATOM   36   C46   URI   1   −0.347   −2.067   −1.022   −0.25   +0.02   +0.113   3.496       ATOM   37   C42   URI   1   −0.470   −0.676   −1.665   −0.37   +0.04   +0.113   3.496       ATOM   38   O39   URI   1   −1.788   −0.494   −2.168   −0.02   −0.05   −0.537   3.496       ATOM   39   H39   URI   1   −2.298   −1.316   −1.982   −0.21   −0.16   +0.424   3.496       ATOM   40   O40   URI   1   1.038   −2.506   −1.157   +0.15   −0.08   −0.227   3.496       ATOM   41   C12   URI   1   2.197   −5.456   −7.908   −0.59   +0.06   +0.113   3.496       ATOM   42   O15   URI   1   2.508   −5.655   −9.291   −0.16   −0.40   −0.537   3.496       ATOM   43   H15   URI   1   1.776   −5.234   −9.780   +0.04   +0.25   +0.424   3.496       ATOM   44   C10   URI   1   0.848   −6.163   −7.642   −0.43   +0.02   +0.113   3.496       ATOM   45   O11   URI   1   0.029   −6.081   −8.785   −0.11   −0.05   −0.537   3.496       ATOM   46   H11   URI   1   −0.744   −5.553   −8.494   −0.27   −0.25   +0.424   3.496       TER       ENDMDL                     MODEL   29       USER   Run = 29       USER   Cluster Rank = 27       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 3.818 A       USER       USER   Estimated Free Energy of Binding = −3.91 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +0.00 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −8.05 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −8.58 kcal/mol       USER   (2) Final Internal Energy of Ligand = +0.53 kcal/mol       USER   (3) Torsional Free Energy = +4.67 kcal/mol       USER       USER       USER   DPF = doublecheck.dpf       USER   NEWDPF move doublecheck.pdbq       USER   NEWDPF about 1.052000 −3.904000 −4.439000       USER   NEWDPF tran0 2.734475 −4.604975 −0.879625       USER   NEWDPF quat0 0.287351 0.567231 −0.771802 23.111460       USER   NEWDPF ndihe 15       USER   NEWDPF dihe0 172.70 36.53 −80.43 −87.68 180.00 180.00 −8.03 35.40 −32.96           −114.27 −14.17 160.07 −98.17 −68.13 −4.02       USER                                                             USER                   x   y   z   vdW   Elec   q   RMS       ATOM   1   C2   URI   1   −2.471   −11.029   −2.443   −0.30   +0.15   +0.296   3.818       ATOM   2   N3   URI   1   −2.642   −12.281   −1.908   −0.19   −0.15   −0.292   3.818       ATOM   3   C4   URI   1   −2.284   −12.684   −0.620   −0.32   +0.16   +0.346   3.818       ATOM   4   C5   URI   1   −1.672   −11.664   0.173   −0.29   +0.00   +0.000   3.818       ATOM   5   C6   URI   1   −1.505   −10.436   −0.340   −0.18   −0.02   −0.050   3.818       ATOM   6   N1   URI   1   −1.875   −10.099   −1.638   −0.19   +0.02   +0.039   3.818       ATOM   7   O8   URI   1   −2.500   −13.851   −0.296   +0.10   −0.20   −0.396   3.818       ATOM   8   O7   URI   1   −2.824   −10.763   −3.593   +0.06   −0.26   −0.396   3.818       ATOM   9   H3   URI   1   −3.065   −12.973   −2.500   +0.10   +0.23   +0.393   3.818       ATOM   10   C9   URI   1   −1.648   −8.744   −2.153   −0.25   +0.06   +0.174   3.818       ATOM   11   O14   URI   1   −0.252   −8.499   −2.032   +0.03   −0.07   −0.227   3.818       ATOM   12   C13   URI   1   −0.019   −7.064   −2.013   −0.26   +0.03   +0.113   3.818       ATOM   13   C16   URI   1   1.016   −6.754   −0.931   −0.31   +0.03   +0.113   3.818       ATOM   14   O17   URI   1   2.213   −6.361   −1.575   +0.00   −0.17   −0.368   3.818       ATOM   15   P18   URI   1   3.013   −5.002   −1.639   −0.37   +0.85   +1.210   3.818       ATOM   16   O19   URI   1   2.973   −4.386   −0.283   +0.08   −0.45   −0.850   3.818       ATOM   17   O20   URI   1   4.351   −5.269   −2.257   −0.30   −1.21   −0.850   3.818       ATOM   18   O21   URI   1   1.982   −4.259   −2.602   +0.12   −0.32   −0.510   3.818       ATOM   19   P22   URI   1   1.400   −2.771   −2.640   −0.26   +0.98   +1.210   3.818       ATOM   20   O25   URI   1   2.425   −1.714   −2.830   +0.03   −0.54   −0.850   3.818       ATOM   21   O24   URI   1   0.295   −2.926   −3.620   −0.07   −1.97   −0.850   3.818       ATOM   22   O23   URI   1   0.838   −2.512   −1.148   +0.16   −0.13   −0.368   3.818       ATOM   23   C37   URI   1   −0.293   −1.710   −1.406   −0.30   +0.07   +0.227   3.818       ATOM   24   C45   URI   1   −0.239   −0.383   −0.588   −0.32   −0.01   +0.211   3.818       ATOM   25   N41   URI   1   1.055   0.306   −0.849   −0.19   −0.01   −0.650   3.818       ATOM   26   H41   URI   1   1.846   −0.314   −1.022   +0.10   +0.04   +0.440   3.818       ATOM   27   C49   URI   1   1.175   1.634   −0.948   −0.48   −0.05   +0.396   3.818       ATOM   28   O38   URI   1   0.248   2.426   −0.770   −0.05   +0.12   −0.396   3.818       ATOM   29   C50   URI   1   2.567   2.146   −1.308   −0.49   +0.00   +0.000   3.818       ATOM   30   C44   URI   1   −0.480   −0.670   0.927   −0.27   −0.04   +0.113   3.818       ATOM   31   O47   URI   1   −0.618   0.552   1.646   +0.05   +0.39   −0.537   3.818       ATOM   32   H47   URI   1   −1.105   0.355   2.474   −0.09   −0.57   +0.424   3.818       ATOM   33   C43   URI   1   −1.748   −1.526   1.175   −0.41   −0.06   +0.113   3.818       ATOM   34   O48   URI   1   −1.810   −1.866   2.555   +0.00   +0.36   −0.537   3.818       ATOM   35   H48   URI   1   −2.158   −1.064   2.993   −0.23   −0.55   +0.424   3.818       ATOM   36   C46   URI   1   −1.731   −2.809   0.299   −0.27   −0.03   +0.113   3.818       ATOM   37   C42   URI   1   −3.031   −3.624   0.383   −0.25   −0.05   +0.113   3.818       ATOM   38   O39   URI   1   −2.742   −4.946   0.824   +0.16   +0.07   −0.537   3.818       ATOM   39   H39   URI   1   −2.944   −4.994   1.786   +0.11   −0.07   +0.424   3.818       ATOM   40   O40   URI   1   −1.515   −2.446   −1.098   +0.07   +0.01   −0.227   3.818       ATOM   41   C12   URI   1   −1.382   −6.432   −1.735   −0.14   +0.02   +0.113   3.818       ATOM   42   O15   URI   1   −1.936   −5.927   −2.954   +0.14   −0.13   −0.537   3.818       ATOM   43   H15   URI   1   −2.703   −5.388   −2.683   +0.11   +0.06   +0.424   3.818       ATOM   44   C10   URI   1   −2.260   −7.629   −1.302   −0.13   +0.02   +0.113   3.818       ATOM   45   O11   URI   1   −3.600   −7.401   −1.674   +0.18   −0.12   −0.537   3.818       ATOM   46   H11   URI   1   −4.122   −7.949   −1.052   +0.11   +0.09   +0.424   3.818       TER       ENDMDL                     MODEL   13       USER   Run = 13       USER   Cluster Rank = 28       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 3.887 A       USER       USER   Estimated Free Energy of Binding = −5.65 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +7.17e−05 [Temperature = 298.15 K ]       USER       USER   Final Docked Energy = −7.94 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −10.32 kcal/mol       USER   (2) Final Internal Energy of Ligand = +2.38 kcal/mol       USER   (3) Torsional Free Energy = +4.67 kcal/mol       USER       USER       USER   DPF = doublecheck.dpf       USER   NEWDPF move doublecheck.pdbq       USER   NEWDPF about 1.052000 −3.904000 −4.439000       USER   NEWDPF tran0 −0.279451 −2.553801 −5.404457       USER   NEWDPF quat0 0.788751 0.240877 −0.565553 −115.411093       USER   NEWDPF ndihe 15       USER   NEWDPF dihe0 −81.13 −130.23 −94.40 −104.04 −73.67 −177.63 11.61 −28.82           −2.60 −162.39 −26.87 39.07 −5.92 −15.10 29.49       USER                                                             USER                   x   y   z   vdW   Elec   q   RMS       ATOM   1   C2   URI   1   1.801   −2.704   2.748   −0.08   +0.00   +0.296   3.887       ATOM   2   N3   URI   1   1.551   −1.885   3.820   −0.04   +0.04   −0.292   3.887       ATOM   3   C4   URI   1   0.476   −1.004   3.952   −0.19   −0.16   +0.346   3.887       ATOM   4   C5   URI   1   −0.413   −0.979   2.834   −0.22   +0.00   +0.000   3.887       ATOM   5   C6   URI   1   −0.179   −1.780   1.783   −0.18   +0.01   −0.050   3.887       ATOM   6   N1   URI   1   0.919   −2.630   1.707   −0.04   +0.00   +0.039   3.887       ATOM   7   O8   URI   1   0.401   −0.331   4.980   +0.09   +0.24   −0.396   3.887       ATOM   8   O7   URI   1   2.777   −3.456   2.721   +0.19   −0.07   −0.396   3.887       ATOM   9   H3   URI   1   2.205   −1.923   4.581   +0.12   −0.02   +0.393   3.887       ATOM   10   C9   URI   1   1.136   −3.469   0.522   −0.12   +0.03   +0.174   3.887       ATOM   11   O14   URI   1   1.950   −2.709   −0.362   +0.14   −0.06   −0.227   3.887       ATOM   12   C13   URI   1   1.782   −3.208   −1.717   −0.23   +0.06   +0.113   3.887       ATOM   13   C16   URI   1   1.667   −2.014   −2.665   −0.34   +0.09   +0.113   3.887       ATOM   14   O17   URI   1   1.902   −2.480   −3.980   −0.06   −0.43   −0.368   3.887       ATOM   15   P18   URI   1   2.437   −1.790   −5.294   −0.63   +1.53   +1.210   3.887       ATOM   16   O19   URI   1   1.297   −1.064   −5.923   −0.59   −1.82   −0.850   3.887       ATOM   17   O20   URI   1   3.671   −1.013   −4.954   −0.18   −0.95   −0.850   3.887       ATOM   18   O21   URI   1   2.714   −3.149   −6.082   +0.01   −0.52   −0.510   3.887       ATOM   19   P22   URI   1   2.258   −3.695   −7.514   −0.56   +0.90   +1.210   3.887       ATOM   20   O25   URI   1   1.665   −2.665   −8.404   −0.17   −0.67   −0.850   3.887       ATOM   21   O24   URI   1   3.475   −4.435   −7.933   −0.11   −0.91   −0.850   3.887       ATOM   22   O23   URI   1   1.032   −4.697   −7.199   +0.24   +0.00   −0.368   3.887       ATOM   23   C37   URI   1   1.571   −5.938   −7.597   −0.53   +0.08   +0.227   3.887       ATOM   24   C45   URI   1   0.653   −7.118   −7.151   −0.53   +0.06   +0.211   3.887       ATOM   25   N41   URI   1   −0.732   −6.882   −7.644   −0.26   −0.04   −0.650   3.887       ATOM   26   H41   URI   1   −0.911   −5.938   −7.988   −0.26   −0.28   +0.440   3.887       ATOM   27   C49   URI   1   −1.659   −7.842   −7.727   −0.39   +0.17   +0.396   3.887       ATOM   28   O38   URI   1   −1.487   −9.001   −7.346   −0.01   −0.22   −0.396   3.887       ATOM   29   C50   URI   1   −2.991   −7.422   −8.342   −0.68   +0.00   +0.000   3.887       ATOM   30   C44   URI   1   0.723   −7.303   −5.603   −0.42   +0.04   +0.113   3.887       ATOM   31   O47   URI   1   0.039   −8.492   −5.216   +0.03   −0.26   −0.537   3.887       ATOM   32   H47   URI   1   −0.870   −8.237   −4.950   +0.10   +0.18   +0.424   3.887       ATOM   33   C43   URI   1   2.180   −7.390   −5.080   −0.49   +0.06   +0.113   3.887       ATOM   34   O48   URI   1   2.158   −7.406   −3.658   +0.04   −0.27   −0.537   3.887       ATOM   35   H48   URI   1   2.167   −6.463   −3.400   +0.09   +0.23   +0.424   3.887       ATOM   36   C46   URI   1   3.026   −6.194   −5.598   −0.50   +0.08   +0.113   3.887       ATOM   37   C42   URI   1   4.518   −6.302   −5.243   −0.62   +0.13   +0.113   3.887       ATOM   38   O39   URI   1   4.903   −5.187   −4.446   −0.16   −0.76   −0.537   3.887       ATOM   39   H39   URI   1   4.700   −5.403   −3.507   +0.04   +0.60   +0.424   3.887       ATOM   40   O40   URI   1   2.913   −6.105   −7.050   −0.01   −0.16   −0.227   3.887       ATOM   41   C12   URI   1   0.519   −4.068   −1.680   −0.16   +0.05   +0.113   3.887       ATOM   42   O15   URI   1   0.880   −5.453   −1.637   +0.15   −0.19   −0.537   3.887       ATOM   43   H15   URI   1   0.037   −5.932   −1.530   +0.11   +0.12   +0.424   3.887       ATOM   44   C10   URI   1   −0.120   −3.725   −0.315   −0.13   +0.02   +0.113   3.887       ATOM   45   O11   URI   1   −0.826   −4.840   0.179   +0.20   −0.04   −0.537   3.887       ATOM   46   H11   URI   1   −1.381   −5.130   −0.574   +0.11   +0.04   +0.424   3.887       TER       ENDMDL                     MODEL   16       USER   Run = 16       USER   Cluster Rank = 29       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 2.612 A       USER       USER   Estimated Free Energy of Binding = −5.13 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +1.74e−04 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −7.90 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −9.80 kcal/mol       USER   (2) Final Internal Energy of Ligand = +1.89 kcal/mol       USER   (3) Torsional Free Energy = +4.67 kcal/mol       USER       USER       USER   DPF = doublecheck.dpf       USER   NEWDPF move doublecheck.pdbq       USER   NEWDPF about 1.052000 −3.904000 −4.439000       USER   NEWDPF tran0 1.462267 −4.497147 −3.154757       USER   NEWDPF quat0 0.633712 −0.479467 −0.607059 7.115815       USER   NEWDPF ndihe 15       USER   NEWDPF dihe0 52.94 102.11 −92.55 −23.69 19.25 −157.53 1.84 16.21 25.14           −121.40 136.29 −178.65 85.65 −16.37 −39.64       USER                                                             USER                   x   y   z   vdW   Elec   q   RMS       ATOM   1   C2   URI   1   −1.580   −11.967   −5.555   −0.61   +0.24   +0.296   2.612       ATOM   2   N3   URI   1   −1.633   −13.213   −4.982   −0.40   −0.20   −0.292   2.612       ATOM   3   C4   URI   1   −1.593   −13.496   −3.616   −0.64   +0.24   +0.346   2.612       ATOM   4   C5   URI   1   −1.470   −12.347   −2.774   −0.54   +0.00   +0.000   2.612       ATOM   5   C6   URI   1   −1.422   −11.125   −3.325   −0.32   −0.03   −0.050   2.612       ATOM   6   N1   URI   1   −1.456   −10.909   −4.698   −0.31   +0.03   +0.039   2.612       ATOM   7   O8   URI   1   −1.644   −14.674   −3.265   −0.12   −0.32   −0.396   2.612       ATOM   8   O7   URI   1   −1.627   −11.813   −6.776   −0.24   −0.29   −0.396   2.612       ATOM   9   H3   URI   1   −1.707   −13.996   −5.607   −0.27   +0.12   +0.393   2.612       ATOM   10   C9   URI   1   −1.379   −9.549   −5.245   −0.42   +0.10   +0.174   2.612       ATOM   11   O14   URI   1   −0.772   −8.747   −4.239   +0.08   −0.11   −0.227   2.612       ATOM   12   C13   URI   1   −1.124   −7.355   −4.460   −0.29   +0.04   +0.113   2.612       ATOM   13   C16   URI   1   −1.474   −6.722   −3.112   −0.20   +0.03   +0.113   2.612       ATOM   14   O17   URI   1   −1.395   −5.317   −3.260   +0.11   −0.10   −0.368   2.612       ATOM   15   P18   URI   1   −0.218   −4.329   −3.616   −0.22   +0.87   +1.210   2.612       ATOM   16   O19   URI   1   0.284   −4.687   −4.972   +0.06   −0.29   −0.850   2.612       ATOM   17   O20   URI   1   −0.688   −2.926   −3.382   −0.13   −1.92   −0.850   2.612       ATOM   18   O21   URI   1   0.787   −4.877   −2.505   +0.16   −0.24   −0.510   2.612       ATOM   19   P22   URI   1   0.808   −4.785   −0.909   −0.13   +0.37   +1.210   2.612       ATOM   20   O25   URI   1   −0.434   −5.260   −0.249   +0.20   −0.13   −0.850   2.612       ATOM   21   O24   URI   1   2.110   −5.431   −0.608   +0.10   −0.36   −0.850   2.612       ATOM   22   O23   URI   1   0.843   −3.202   −0.590   +0.18   −0.09   −0.368   2.612       ATOM   23   C37   URI   1   2.227   −2.935   −0.628   −0.19   +0.07   +0.227   2.612       ATOM   24   C45   URI   1   2.618   −1.847   0.419   −0.19   +0.02   +0.211   2.612       ATOM   25   N41   URI   1   2.124   −2.253   1.763   −0.06   −0.03   −0.650   2.612       ATOM   26   H41   URI   1   1.345   −2.912   1.755   +0.11   +0.02   +0.440   2.612       ATOM   27   C49   URI   1   2.700   −1.870   2.907   −0.10   +0.01   +0.396   2.612       ATOM   28   O38   URI   1   3.655   −1.095   2.972   +0.18   −0.02   −0.396   2.612       ATOM   29   C50   URI   1   2.101   −2.463   4.179   −0.06   +0.00   +0.000   2.612       ATOM   30   C44   URI   1   2.086   −0.450   −0.028   −0.24   +0.00   +0.113   2.612       ATOM   31   O47   URI   1   2.600   0.571   0.823   +0.13   +0.07   −0.537   2.612       ATOM   32   H47   URI   1   3.528   0.338   1.037   +0.10   −0.03   +0.424   2.612       ATOM   33   C43   URI   1   2.475   −0.105   −1.489   −0.39   +0.01   +0.113   2.612       ATOM   34   O48   URI   1   1.828   1.105   −1.863   −0.05   +0.00   −0.537   2.612       ATOM   35   H48   URI   1   2.469   1.558   −2.447   −0.11   −0.08   +0.424   2.612       ATOM   36   C46   URI   1   2.076   −1.256   −2.454   −0.40   +0.06   +0.113   2.612       ATOM   37   C42   URI   1   2.571   −1.045   −3.894   −0.61   +0.10   +0.113   2.612       ATOM   38   O39   URI   1   1.511   −0.541   −4.698   −0.48   −0.92   −0.537   2.612       ATOM   39   H39   URI   1   1.514   0.440   −4.620   −0.08   +0.60   +0.424   2.612       ATOM   40   O40   URI   1   2.625   −2.517   −1.967   +0.19   −0.11   −0.227   2.612       ATOM   41   C12   URI   1   −2.303   −7.381   −5.432   −0.36   +0.07   +0.113   2.612       ATOM   42   O15   URI   1   −1.847   −7.064   −6.751   −0.15   −0.17   −0.537   2.612       ATOM   43   H15   URI   1   −2.144   −6.149   −6.910   −0.13   −0.09   +0.424   2.612       ATOM   44   C10   URI   1   −2.733   −8.866   −5.447   −0.39   +0.08   +0.113   2.612       ATOM   45   O11   URI   1   −3.272   −9.197   −6.706   −0.12   −0.45   −0.537   2.612       ATOM   46   H11   URI   1   −2.660   −8.784   −7.350   +0.08   +0.29   +0.424   2.612       TER       ENDMDL                     MODEL   22       USER   Run = 22       USER   Cluster Rank = 30       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 4.982 A       USER       USER   Estimated Free Energy of Binding = −5.13 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +1.73e−04 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −7.81 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −9.80 kcal/mol       USER   (2) Final Internal Energy of Ligand = +1.99 kcal/mol       USER   (3) Torsional Free Energy = +4.67 kcal/mol       USER       USER       USER   DPF = doublecheck.dpf       USER   NEWDPF move doublecheck.pdbq       USER   NEWDPF about 1.052000 −3.904000 −4.439000       USER   NEWDPF tran0 −0.485394 −5.438017 −4.745988       USER   NEWDPF quat0 0.413962 0.905599 −0.092341 −69.691357       USER   NEWDPF ndihe 15       USER   NEWDPF dihe0 −179.68 107.35 129.95 −180.00 −150.73 −179.67 −35.05           −7.92 13.45 −179.85 −18.23 25.20 −174.20 −127.80 −25.01       USER                                             USER   x   y   z   vdW   Elec   q   RMS                                                             ATOM   1   C2   URI   1   −1.487   −13.758   −3.978   −0.69   +0.22   +0.296   4.982       ATOM   2   N3   URI   1   −2.226   −14.565   −3.150   −0.33   −0.22   −0.292   4.982       ATOM   3   C4   URI   1   −3.394   −14.207   −2.475   −0.30   +0.20   +0.346   4.982       ATOM   4   C5   URI   1   −3.813   −12.858   −2.687   −0.26   +0.00   +0.000   4.982       ATOM   5   C6   URI   1   −3.100   −12.062   −3.499   −0.26   −0.04   −0.050   4.982       ATOM   6   N1   URI   1   −1.936   −12.476   −4.136   −0.36   +0.03   +0.039   4.982       ATOM   7   O8   URI   1   −3.934   −15.052   −1.762   +0.14   −0.18   −0.396   4.982       ATOM   8   O7   URI   1   −0.468   −14.164   −4.538   −0.38   −0.33   −0.396   4.982       ATOM   9   H3   URI   1   −1.893   −15.503   −3.018   +0.07   +0.33   +0.393   4.982       ATOM   10   C9   URI   1   −1.184   −11.555   −4.996   −0.57   +0.13   +0.174   4.982       ATOM   11   O14   URI   1   −1.276   −10.273   −4.386   +0.03   −0.14   −0.227   4.982       ATOM   12   C13   URI   1   −1.036   −9.248   −5.387   −0.42   +0.06   +0.113   4.982       ATOM   13   C16   URI   1   −2.056   −8.126   −5.189   −0.35   +0.06   +0.113   4.982       ATOM   14   O17   URI   1   −2.037   −7.759   −3.822   +0.13   −0.15   −0.368   4.982       ATOM   15   P18   URI   1   −0.885   −7.625   −2.752   −0.25   +0.38   +1.210   4.982       ATOM   16   O19   URI   1   −0.820   −8.905   −1.991   +0.04   −0.28   −0.850   4.982       ATOM   17   O20   URI   1   0.355   −7.150   −3.446   +0.07   −0.31   −0.850   4.982       ATOM   18   O21   URI   1   −1.614   −6.510   −1.876   +0.18   −0.11   −0.510   4.982       ATOM   19   P22   URI   1   −1.821   −6.319   −0.302   −0.09   +0.13   +1.210   4.982       ATOM   20   O25   URI   1   −1.310   −7.440   0.526   +0.18   −0.12   −0.850   4.982       ATOM   21   O24   URI   1   −1.289   −4.946   −0.114   +0.19   −0.05   −0.850   4.982       ATOM   22   O23   URI   1   −3.421   −6.370   −0.091   +0.19   −0.01   −0.368   4.982       ATOM   23   C37   URI   1   −3.743   −4.998   −0.027   −0.25   −0.04   +0.227   4.982       ATOM   24   C45   URI   1   −5.215   −4.788   0.446   −0.41   −0.08   +0.211   4.982       ATOM   25   N41   URI   1   −5.430   −5.513   1.729   −0.17   +0.17   −0.650   4.982       ATOM   26   H41   URI   1   −5.274   −6.520   1.686   +0.11   −0.05   +0.440   4.982       ATOM   27   C49   URI   1   −5.715   −4.900   2.883   −0.49   −0.11   +0.396   4.982       ATOM   28   O38   URI   1   −5.892   −3.686   2.993   −0.24   +0.18   −0.396   4.982       ATOM   29   C50   URI   1   −5.813   −5.808   4.105   −0.30   +0.00   +0.000   4.982       ATOM   30   C44   URI   1   −6.211   −5.223   −0.673   −0.53   −0.03   +0.113   4.982       ATOM   31   O47   URI   1   −7.542   −4.858   −0.320   −0.16   +0.31   −0.537   4.982       ATOM   32   H47   URI   1   −8.094   −4.931   −1.127   −0.22   −0.33   +0.424   4.982       ATOM   33   C43   URI   1   −5.880   −4.582   −2.045   −0.65   −0.03   +0.113   4.982       ATOM   34   O48   URI   1   −6.735   −5.144   −3.034   −0.25   +0.13   −0.537   4.982       ATOM   35   H48   URI   1   −6.850   −4.433   −3.695   −0.24   −0.19   +0.424   4.982       ATOM   36   C46   URI   1   −4.390   −4.815   −2.420   −0.48   −0.01   +0.113   4.982       ATOM   37   C42   URI   1   −3.957   −4.074   −3.695   −0.53   +0.00   +0.113   4.982       ATOM   38   O39   URI   1   −3.468   −5.009   −4.651   −0.01   −0.08   −0.537   4.982       ATOM   39   H39   URI   1   −2.808   −5.583   −4.200   +0.08   +0.09   +0.424   4.982       ATOM   40   O40   URI   1   −3.534   −4.369   −1.326   +0.08   +0.05   −0.227   4.982       ATOM   41   C12   URI   1   −1.177   −9.953   −6.735   −0.60   +0.07   +0.113   4.982       ATOM   42   O15   URI   1   0.121   −10.225   −7.275   −0.30   −0.44   −0.537   4.982       ATOM   43   H15   URI   1   0.298   −11.159   −7.055   +0.02   +0.58   +0.424   4.982       ATOM   44   C10   URI   1   −1.810   −11.316   −6.373   −0.62   +0.09   +0.113   4.982       ATOM   45   O11   URI   1   −1.387   −12.301   −7.287   +0.00   −0.33   −0.537   4.982       ATOM   46   H11   URI   1   −2.218   −12.696   −7.622   −0.24   +0.07   +0.424   4.982                     TER           ENDMDL       MODEL   17       USER   Run = 17       USER   Cluster Rank = 31       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 3.099 A       USER       USER   Estimated Free Energy of Binding = −6.05 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +3.68e−05 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −7.81 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −10.72 kcal/mol       USER   (2) Final Internal Energy of Ligand = +2.91 kcal/mol       USER   (3) Torsional Free Energy = +4.67 kcal/mol       USER       USER       USER   DPF = doublecheck.dPf       USER   NEWDPF move doublecheck.pdbq       USER   NEWDPF about 1.052000 −3.904000 −4.439000       USER   NEWDPF tran0 0.807588 −4.565979 −1.554939       USER   NEWDPF quat0 0.981366 0.148714 0.121673 21.768899       USER   NEWDPF ndihe 15       USER   NEWDPF dihe0 114.99 35.53 175.70 59.08 91.17 −171.09 −41.57 32.14           167.42 137.89 −64.19 −49.43 −5.37 7.19 −25.98       USER                                             USER   x   y   z   vdW   Elec   q   RMS                                                             ATOM   1   C2   URI   1   −1.601   −11.413   −5.813   −0.61   +0.24   +0.296   3.099       ATOM   2   N3   URI   1   −1.441   −12.764   −5.632   −0.38   −0.21   −0.292   3.099       ATOM   3   C4   URI   1   −1.209   −13.412   −4.418   −0.75   +0.24   +0.346   3.099       ATOM   4   C5   URI   1   −1.124   −12.543   −3.287   −0.61   +0.00   +0.000   3.099       ATOM   5   C6   URI   1   −1.284   −11.222   −3.453   −0.29   −0.03   −0.050   3.099       ATOM   6   N1   URI   1   −1.503   −10.634   −4.694   −0.28   +0.03   +0.039   3.099       ATOM   7   O8   URI   1   −1.081   −14.636   −4.429   −0.43   −0.38   −0.396   3.099       ATOM   8   O7   URI   1   −1.808   −10.929   −6.926   −0.15   −0.29   −0.396   3.099       ATOM   9   H3   URI   1   −1.497   −13.340   −6.452   −0.19   +0.04   +0.393   3.099       ATOM   10   C9   URI   1   −1.649   −9.179   −4.819   −0.35   +0.10   +0.174   3.099       ATOM   11   O14   URI   1   −0.765   −8.605   −3.863   +0.08   −0.10   −0.227   3.099       ATOM   12   C13   URI   1   −1.209   −7.257   −3.549   −0.24   +0.04   +0.113   3.099       ATOM   13   C16   URI   1   −1.109   −7.051   −2.037   −0.18   +0.03   +0.113   3.099       ATOM   14   O17   URI   1   −1.657   −5.782   −1.736   +0.18   −0.07   −0.368   3.099       ATOM   15   P18   URI   1   −1.415   −4.747   −0.569   −0.13   +0.08   +1.210   3.099       ATOM   16   O19   URI   1   −2.472   −3.701   −0.662   +0.10   +0.20   −0.850   3.099       ATOM   17   O20   URI   1   −1.279   −5.505   0.716   +0.20   −0.04   −0.850   3.099       ATOM   18   O21   URI   1   −0.041   −4.180   −1.145   +0.18   −0.14   −0.510   3.099       ATOM   19   P22   URI   1   0.315   −2.988   −2.149   −0.22   +0.86   +1.210   3.099       ATOM   20   O25   URI   1   −0.511   −2.955   −3.382   −0.10   −1.94   −0.850   3.099       ATOM   21   O24   URI   1   0.319   −1.830   −1.220   +0.13   −0.27   −0.850   3.099       ATOM   22   O23   URI   1   1.802   −3.329   −2.679   +0.11   −0.26   −0.368   3.099       ATOM   23   C37   URI   1   1.628   −4.629   −3.196   −0.25   +0.14   +0.227   3.099       ATOM   24   C45   URI   1   2.706   −5.606   −2.632   −0.40   +0.14   +0.211   3.099       ATOM   25   N41   URI   1   2.697   −5.547   −1.144   −0.25   −0.37   −0.650   3.099       ATOM   26   H41   URI   1   2.996   −4.657   −0.747   +0.09   +0.26   +0.440   3.099       ATOM   27   C49   URI   1   2.248   −6.540   −0.370   −0.41   +0.15   +0.396   3.099       ATOM   28   O38   URI   1   1.856   −7.626   −0.800   +0.05   −0.08   −0.396   3.099       ATOM   29   C50   URI   1   2.238   −6.256   1.129   −0.31   +0.00   +0.000   3.099       ATOM   30   C44   URI   1   4.103   −5.282   −3.246   −0.57   +0.13   +0.113   3.099       ATOM   31   O47   URI   1   5.048   −6.285   −2.881   −0.48   −0.94   −0.537   3.099       ATOM   32   H47   URI   1   5.143   −6.894   −3.643   +0.02   +0.65   +0.424   3.099       ATOM   33   C43   URI   1   4.067   −5.190   −4.792   −0.57   +0.13   +0.113   3.099       ATOM   34   O48   URI   1   5.336   −4.746   −5.257   +0.08   −1.02   −0.537   3.099       ATOM   35   H48   URI   1   5.907   −5.539   −5.214   +0.11   +0.85   +0.424   3.099       ATOM   36   C46   URI   1   2.947   −4.221   −5.263   −0.40   +0.10   +0.113   3.099       ATOM   37   C42   URI   1   2.755   −4.202   −6.788   −0.49   +0.10   +0.113   3.099       ATOM   38   O39   URI   1   3.133   −2.930   −7.303   −0.08   −0.64   −0.537   3.099       ATOM   39   H39   URI   1   3.360   −2.351   −6.540   +0.07   +0.55   +0.424   3.099       ATOM   40   O40   URI   1   1.678   −4.605   −4.653   +0.10   −0.15   −0.227   3.099       ATOM   41   C12   URI   1   −2.643   −7.168   −4.071   −0.29   +0.05   +0.113   3.099       ATOM   42   O15   URI   1   −2.659   −6.460   −5.315   −0.15   −0.30   −0.537   3.099       ATOM   43   H15   URI   1   −1.842   −5.928   −5.317   −0.02   −0.01   +0.424   3.099       ATOM   44   C10   URI   1   −3.012   −8.636   −4.383   −0.31   +0.07   +0.113   3.099       ATOM   45   O11   URI   1   −3.929   −8.685   −5.452   −0.12   −0.61   −0.537   3.099       ATOM   46   H11   URI   1   −3.446   −9.149   −6.167   +0.08   +0.39   +0.424   3.099                     TER           ENDMDL       MODEL   6       USER   Run = 6       USER   Cluster Rank = 32       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 3.037 A       USER       USER   Estimated Free Energy of Binding = −5.88 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +4.89e−05 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −7.75 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −10.55 kcal/mol       USER   (2) Final Internal Energy of Ligand = +2.80 kcal/mol       USER   (3) Torsional Free Energy = +4.67 kcal/mol       USER       USER       USER   DPF = doublecheck.dpf       USER   NEWDPF move doublecheck.pdbq       USER   NEWDPF about 1.052000 −3.904000 −4.439000       USER   NEWDPF tran0 5.209304 −5.097529 −5.554239       USER   NEWDPF quat0 0.809619 −0.115982 0.575383 −127.490564       USER   NEWDPF ndihe 15       USER   NEWDPF dihe0 −103.43 4.76 139.10 52.38 −43.19 151.82 −94.84 −10.89 −43.30           112.06 −94.73 −64.15 139.05 −77.82 36.39       USER                                             USER   x   y   z   vdW   Elec   q   RMS                                                             ATOM   1   C2   URI   1   0.291   0.204   −1.250   −0.33   +0.03   +0.296   3.037       ATOM   2   N3   URI   1   0.522   1.217   −0.354   −0.21   +0.06   −0.292   3.037       ATOM   3   C4   URI   1   1.693   1.969   −0.242   −0.46   −0.08   +0.346   3.037       ATOM   4   C5   URI   1   2.725   1.602   −1.160   −0.57   +0.00   +0.000   3.037       ATOM   5   C6   URI   1   2.507   0.615   −2.042   −0.51   +0.00   −0.050   3.037       ATOM   6   N1   URI   1   1.319   −0.105   −2.097   −0.25   +0.01   +0.039   3.037       ATOM   7   O8   URI   1   1.741   2.842   0.624   +0.01   +0.22   −0.396   3.037       ATOM   8   O7   URI   1   −0.780   −0.404   −1.279   +0.01   −0.03   −0.396   3.037       ATOM   9   H3   URI   1   −0.223   1.438   0.281   +0.10   −0.16   +0.393   3.037       ATOM   10   C9   URI   1   1.144   −1.189   −3.070   −0.40   +0.19   +0.174   3.037       ATOM   11   O14   URI   1   1.416   −2.400   −2.374   +0.08   −0.16   −0.227   3.037       ATOM   12   C13   URI   1   1.779   −3.432   −3.330   −0.29   +0.10   +0.113   3.037       ATOM   13   C16   URI   1   2.973   −4.210   −2.776   −0.22   +0.09   +0.113   3.037       ATOM   14   O17   URI   1   2.483   −5.414   −2.216   +0.06   −0.22   −0.368   3.037       ATOM   15   P18   URI   1   1.033   −5.958   −1.915   −0.25   +0.45   +1.210   3.037       ATOM   16   O19   URI   1   1.165   −7.355   −1.414   −0.02   −0.22   −0.850   3.037       ATOM   17   O20   URI   1   0.321   −4.960   −1.054   +0.18   −0.24   −0.850   3.037       ATOM   18   O21   URI   1   0.552   −5.972   −3.436   +0.12   −0.20   −0.510   3.037       ATOM   19   P22   URI   1   1.095   −6.709   −4.747   −0.35   +0.49   +1.210   3.037       ATOM   20   O25   URI   1   2.363   −6.155   −5.284   +0.05   −0.51   −0.850   3.037       ATOM   21   O24   URI   1   1.019   −8.130   −4.322   +0.42   −0.43   −0.850   3.037       ATOM   22   O23   URI   1   0.003   −6.372   −5.888   +0.09   −0.02   −0.368   3.037       ATOM   23   C37   URI   1   0.175   −7.454   −6.775   −0.50   +0.07   +0.227   3.037       ATOM   24   C45   URI   1   −0.651   −7.247   −8.082   −0.29   +0.05   +0.211   3.037       ATOM   25   N41   URI   1   −0.311   −5.926   −8.678   −0.16   +0.06   −0.650   3.037       ATOM   26   H41   URI   1   −1.094   −5.278   −8.764   −0.26   −0.25   +0.440   3.037       ATOM   27   C49   URI   1   0.934   −5.560   −8.997   −0.68   +0.12   +0.396   3.037       ATOM   28   O38   URI   1   1.917   −6.296   −8.892   −0.14   −0.25   −0.396   3.037       ATOM   29   C50   URI   1   1.091   −4.133   −9.514   −0.78   +0.00   +0.000   3.037       ATOM   30   C44   URI   1   −2.175   −7.409   −7.789   −0.62   +0.05   +0.113   3.037       ATOM   31   O47   URI   1   −2.915   −7.408   −9.007   −0.14   −0.30   −0.537   3.037       ATOM   32   H47   URI   1   −3.521   −6.638   −8.985   −0.01   +0.36   +0.424   3.037       ATOM   33   C43   URI   1   −2.499   −8.718   −7.026   −0.56   +0.08   +0.113   3.037       ATOM   34   O48   URI   1   −3.876   −8.714   −6.669   −0.19   −0.62   −0.537   3.037       ATOM   35   H48   URI   1   −4.343   −8.454   −7.487   +0.05   +0.45   +0.424   3.037       ATOM   36   C46   URI   1   −1.610   −8.855   −5.759   −0.41   +0.06   +0.113   3.037       ATOM   37   C42   URI   1   −1.771   −10.204   −5.041   −0.44   +0.08   +0.113   3.037       ATOM   38   O39   URI   1   −1.529   −10.039   −3.648   +0.06   −0.30   −0.537   3.037       ATOM   39   H39   URI   1   −0.761   −9.432   −3.545   +0.08   +0.22   +0.424   3.037       ATOM   40   O40   URI   1   −0.206   −8.704   −6.127   −0.01   −0.11   −0.227   3.037       ATOM   41   C12   URI   1   2.098   −2.691   −4.628   −0.43   +0.13   +0.113   3.037       ATOM   42   O15   URI   1   0.992   −2.799   −5.530   −0.33   −0.80   −0.537   3.037       ATOM   43   H15   URI   1   0.562   −3.645   −5.306   −0.03   +0.39   +0.424   3.037       ATOM   44   C10   URI   1   2.184   −1.209   −4.194   −0.60   +0.13   +0.113   3.037       ATOM   45   O11   URI   1   1.782   −0.374   −5.255   −0.22   −1.10   −0.537   3.037       ATOM   46   H11   URI   1   1.854   −0.939   −6.052   +0.04   +0.83   +0.424   3.037                     TER           ENDMDL       MODEL   49       USER   Run = 49       USER   Cluster Rank = 33       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 4.285 A       USER       USER   Estimated Free Energy of Binding = −3.95 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +0.00 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −7.72 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −8.61 kcal/mol       USER   (2) Final Internal Energy of Ligand = +0.89 kcal/mol       USER   (3) Torsional Free Energy = +4.67 kcal/mol       USER       USER       USER   DPF = doublecheck.dpf       USER   NEWDPF move doublecheck.pdbq       USER   NEWDPF about 1.052000 −3.904000 −4.439000       USER   NEWDPF tran0 −2.817486 −5.492072 0.550288       USER   NEWDPF quat0 0.541074 −0.176667 −0.822209 166.340355       USER   NEWDPF ndihe 15       USER   NEWDPF dihe0 −63.77 −134.96 18.43 −40.73 −163.72 125.87 −40.71 0.82           −10.31 −109.79 −180.00 73.55 −84.35 −29.56 20.90       USER                                             USER   x   y   z   vdW   Elec   q   RMS                                                             ATOM   1   C2   URI   1   −0.346   2.375   −1.127   −0.55   −0.06   +0.296   4.285       ATOM   2   N3   URI   1   −0.997   3.540   −1.445   −0.47   +0.07   −0.292   4.285       ATOM   3   C4   URI   1   −2.319   3.859   −1.132   −0.83   −0.10   +0.346   4.285       ATOM   4   C5   URI   1   −3.026   2.836   −0.426   −0.76   +0.00   +0.000   4.285       ATOM   5   C6   URI   1   −2.397   1.696   −0.107   −0.67   +0.02   −0.050   4.285       ATOM   6   N1   URI   1   −1.077   1.434   −0.457   −0.32   −0.01   +0.039   4.285       ATOM   7   O8   URI   1   −2.756   4.950   −1.498   −0.24   +0.09   −0.396   4.285       ATOM   8   O7   URI   1   0.830   2.183   −1.441   −0.07   +0.06   −0.396   4.285       ATOM   9   H3   URI   1   −0.470   4.230   −1.950   +0.03   −0.06   +0.393   4.285       ATOM   10   C9   URI   1   −0.446   0.158   −0.100   −0.35   −0.04   +0.174   4.285       ATOM   11   O14   URI   1   −0.841   −0.777   −1.097   +0.02   −0.01   −0.227   4.285       ATOM   12   C13   URI   1   −0.718   −2.124   −0.566   −0.25   +0.00   +0.113   4.285       ATOM   13   C16   URI   1   −1.952   −2.926   −0.982   −0.03   −0.02   +0.113   4.285       ATOM   14   O17   URI   1   −1.558   −4.276   −1.143   +0.14   −0.03   −0.368   4.285       ATOM   15   P18   URI   1   −2.103   −5.639   −0.566   −0.11   +0.07   +1.210   4.285       ATOM   16   O19   URI   1   −2.314   −5.462   0.899   +0.19   +0.03   −0.850   4.285       ATOM   17   O20   URI   1   −3.266   −6.077   −1.401   +0.17   −0.07   −0.850   4.285       ATOM   18   O21   URI   1   −0.763   −6.465   −0.823   +0.17   −0.10   −0.510   4.285       ATOM   19   P22   URI   1   0.433   −6.308   −1.873   −0.23   +0.37   +1.210   4.285       ATOM   20   O25   URI   1   1.241   −5.074   −1.706   +0.15   −0.35   −0.850   4.285       ATOM   21   O24   URI   1   1.075   −7.643   −1.768   +0.01   −0.22   −0.850   4.285       ATOM   22   O23   URI   1   −0.298   −6.112   −3.300   +0.14   −0.12   −0.368   4.285       ATOM   23   C37   URI   1   0.237   −7.183   −4.043   −0.31   +0.08   +0.227   4.285       ATOM   24   C45   URI   1   0.075   −6.940   −5.576   −0.35   +0.05   +0.211   4.285       ATOM   25   N41   URI   1   0.657   −5.617   −5.931   −0.09   −0.05   −0.650   4.285       ATOM   26   H41   URI   1   0.175   −4.813   −5.529   −0.19   −0.04   +0.440   4.285       ATOM   27   C49   URI   1   1.779   −5.472   −6.644   −0.41   +0.17   +0.396   4.285       ATOM   28   O38   URI   1   2.410   −6.410   −7.133   −0.01   −0.23   −0.396   4.285       ATOM   29   C50   URI   1   2.263   −4.037   −6.828   −0.48   +0.00   +0.000   4.285       ATOM   30   C44   URI   1   −1.423   −7.077   −5.990   −0.38   +0.03   +0.113   4.285       ATOM   31   O47   URI   1   −1.549   −7.043   −7.409   −0.09   −0.10   −0.537   4.285       ATOM   32   H47   URI   1   −1.482   −6.106   −7.690   −0.24   −0.24   +0.424   4.285       ATOM   33   C43   URI   1   −2.064   −8.392   −5.477   −0.37   +0.07   +0.113   4.285       ATOM   34   O48   URI   1   −3.457   −8.368   −5.765   −0.20   −0.62   −0.537   4.285       ATOM   35   H48   URI   1   −3.869   −7.991   −4.962   +0.08   +0.49   +0.424   4.285       ATOM   36   C46   URI   1   −1.827   −8.565   −3.951   −0.27   +0.05   +0.113   4.285       ATOM   37   C42   URI   1   −2.303   −9.922   −3.409   −0.29   +0.06   +0.113   4.285       ATOM   38   O39   URI   1   −2.128   −9.963   −1.997   +0.11   −0.22   −0.537   4.285       ATOM   39   H39   URI   1   −2.149   −10.907   −1.717   +0.10   +0.19   +0.424   4.285       ATOM   40   O40   URI   1   −0.404   −8.436   −3.658   +0.11   −0.10   −0.227   4.285       ATOM   41   C12   URI   1   −0.596   −1.957   0.948   −0.21   −0.02   +0.113   4.285       ATOM   42   O15   URI   1   0.773   −2.101   1.339   +0.19   +0.03   −0.537   4.285       ATOM   43   H15   URI   1   0.779   −2.836   1.981   +0.12   −0.01   +0.424   4.285       ATOM   44   C10   URI   1   −0.979   −0.478   1.186   −0.35   −0.06   +0.113   4.285       ATOM   45   O11   URI   1   −0.291   0.022   2.308   +0.09   +0.40   −0.537   4.285       ATOM   46   H11   URI   1   −0.955   0.567   2.779   −0.12   −0.66   +0.424   4.285                     TER           ENDMDL       MODEL   26       USER   Run = 26       USER   Cluster Rank = 34       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 4.457 A       USER       USER   Estimated Free Energy of Binding = −5.16 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +1.65e−04 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −7.72 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −9.83 kcal/mol       USER   (2) Final Internal Energy of Ligand = +2.11 kcal/mol       USER   (3) Torsional Free Energy = +4.67 kcal/mol       USER       USER       USER   DPF = doublecheck.dpf       USER   NEWDPF move doublecheck.pdbq       USER   NEWDPF about 1.052000 −3.904000 −4.439000       USER   NEWDPF tran0 −0.826106 −4.019805 1.292108       USER   NEWDPF quat0 0.002668 −0.689388 −0.724387 −158.242020       USER   NEWDPF ndihe 15       USER   NEWDPF dihe0 53.79 −108.21 5.32 −21.14 161.37 −147.95 124.53 15.41 33.71           −172.82 −69.36 167.93 40.34 −100.82 10.63       USER                                             USER   x   y   z   vdW   Elec   q   RMS                                                             ATOM   1   C2   URI   1   3.297   −6.180   −5.718   −0.54   +0.24   +0.296   4.457       ATOM   2   N3   URI   1   3.720   −5.502   −6.833   −0.34   −0.31   −0.292   4.457       ATOM   3   C4   URI   1   3.984   −4.133   −6.916   −0.50   +0.50   +0.346   4.457       ATOM   4   C5   URI   1   3.765   −3.411   −5.702   −0.55   +0.00   +0.000   4.457       ATOM   5   C6   URI   1   3.356   −4.067   −4.606   −0.43   −0.05   −0.050   4.457       ATOM   6   N1   URI   1   3.099   −5.434   −4.590   −0.24   +0.03   +0.039   4.457       ATOM   7   O8   URI   1   4.351   −3.677   −7.998   −0.31   −0.73   −0.396   4.457       ATOM   8   O7   URI   1   3.094   −7.395   −5.738   −0.12   −0.25   −0.396   4.457       ATOM   9   H3   URI   1   3.852   −6.041   −7.669   +0.06   +0.39   +0.393   4.457       ATOM   10   C9   URI   1   2.632   −6.095   −3.366   −0.41   +0.11   +0.174   4.457       ATOM   11   O14   URI   1   1.283   −5.684   −3.179   +0.12   −0.11   −0.227   4.457       ATOM   12   C13   URI   1   0.923   −5.844   −1.780   −0.23   +0.04   +0.113   4.457       ATOM   13   C16   URI   1   0.136   −4.611   −1.336   −0.14   +0.03   +0.113   4.457       ATOM   14   O17   URI   1   −1.180   −4.732   −1.839   +0.16   −0.08   −0.368   4.457       ATOM   15   P18   URI   1   −1.972   −3.998   −2.990   −0.36   +0.38   +1.210   4.457       ATOM   16   O19   URI   1   −1.101   −3.974   −4.199   −0.20   −0.65   −0.850   4.457       ATOM   17   O20   URI   1   −3.328   −4.623   −3.106   −0.02   −0.04   −0.850   4.457       ATOM   18   O21   URI   1   −1.968   −2.564   −2.293   +0.00   −0.09   −0.510   4.457       ATOM   19   P22   URI   1   −0.903   −1.372   −2.249   −0.39   +0.84   +1.210   4.457       ATOM   20   O25   URI   1   0.319   −1.610   −3.057   −0.26   −1.57   −0.850   4.457       ATOM   21   O24   URI   1   −1.775   −0.206   −2.537   +0.07   −0.21   −0.850   4.457       ATOM   22   O23   URI   1   −0.371   −1.353   −0.725   +0.11   −0.02   −0.368   4.457       ATOM   23   C37   URI   1   −1.431   −0.701   −0.062   −0.43   −0.08   +0.227   4.457       ATOM   24   C45   URI   1   −0.902   0.179   1.113   −0.38   −0.12   +0.211   4.457       ATOM   25   N41   URI   1   0.146   1.106   0.603   −0.17   +0.25   −0.650   4.457       ATOM   26   H41   URI   1   −0.173   2.058   0.421   +0.10   −0.23   +0.440   4.457       ATOM   27   C49   URI   1   1.432   0.766   0.475   −0.25   −0.08   +0.396   4.457       ATOM   28   O38   URI   1   1.872   −0.362   0.702   +0.16   +0.03   −0.396   4.457       ATOM   29   C50   URI   1   2.368   1.882   0.020   −0.44   +0.00   +0.000   4.457       ATOM   30   C44   URI   1   −0.399   −0.724   2.282   −0.25   −0.07   +0.113   4.457       ATOM   31   O47   URI   1   −0.093   0.071   3.424   +0.13   +0.52   −0.537   4.457       ATOM   32   H47   URI   1   −0.775   0.773   3.488   −0.16   −0.84   +0.424   4.457       ATOM   33   C43   URI   1   −1.442   −1.792   2.699   −0.33   −0.07   +0.113   4.457       ATOM   34   O48   URI   1   −0.851   −2.662   3.657   +0.11   +0.17   −0.537   4.457       ATOM   35   H48   URI   1   −0.142   −3.124   3.168   +0.11   −0.07   +0.424   4.457       ATOM   36   C46   URI   1   −1.934   −2.598   1.464   −0.33   −0.05   +0.113   4.457       ATOM   37   C42   URI   1   −3.081   −3.568   1.785   −0.31   −0.06   +0.113   4.457       ATOM   38   O39   URI   1   −2.549   −4.835   2.156   +0.17   +0.08   −0.537   4.457       ATOM   39   H39   URI   1   −3.304   −5.457   2.271   +0.11   −0.05   +0.424   4.457       ATOM   40   O40   URI   1   −2.396   −1.677   0.431   +0.00   +0.14   −0.227   4.457       ATOM   41   C12   URI   1   2.247   −6.010   −1.035   −0.38   +0.05   +0.113   4.457       ATOM   42   O15   URI   1   2.459   −7.392   −0.730   +0.02   −0.15   −0.537   4.457       ATOM   43   H15   URI   1   2.234   −7.483   0.214   +0.05   +0.10   +0.424   4.457       ATOM   44   C10   URI   1   3.311   −5.611   −2.083   −0.51   +0.09   +0.113   4.457       ATOM   45   O11   URI   1   4.504   −6.325   −1.854   −0.51   −0.76   −0.537   4.457       ATOM   46   H11   URI   1   5.143   −5.945   −2.491   +0.01   +0.89   +0.424   4.457                     TER           ENDMDL       MODEL   47       USER   Run = 47       USER   Cluster Rank = 35       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 3.633 A       USER       USER   Estimated Free Energy of Binding = −5.70 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +6.62e−05 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −7.71 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −10.37 kcal/mol       USER   (2) Final Internal Energy of Ligand = +2.66 kcal/mol       USER   (3) Torsional Free Energy = +4.67 kcal/mol       USER       USER       USER   DPF = doublecheck.dpf       USER   NEWDPF move doublecheck.pdbq       USER   NEWDPF about 1.052000 −3.904000 −4.439000       USER   NEWDPF tran0 −3.017886 −8.050104 0.277154       USER   NEWDPF quat0 −0.528134 0.629479 0.569938 −179.977435       USER   NEWDPF ndihe 15       USER   NEWDPF dihe0 −141.10 −155.95 −178.38 168.74 127.12 142.94 125.20 −12.71           −1.74 −116.04 −175.76 88.32 62.26 −124.91 −10.70       USER                                             USER   x   y   z   vdW   Elec   q   RMS                                                             ATOM   1   C2   URI   1   4.317   −5.873   −3.225   −0.66   +0.36   +0.296   3.633       ATOM   2   N3   URI   1   4.676   −5.196   −4.363   −0.44   −0.39   −0.292   3.633       ATOM   3   C4   URI   1   3.896   −4.264   −5.050   −0.53   +0.40   +0.346   3.633       ATOM   4   C5   URI   1   2.604   −4.038   −4.484   −0.35   +0.00   +0.000   3.633       ATOM   5   C6   URI   1   2.246   −4.692   −3.368   −0.30   −0.03   −0.050   3.633       ATOM   6   N1   URI   1   3.067   −5.618   −2.735   −0.28   +0.03   +0.039   3.633       ATOM   7   O8   URI   1   4.366   −3.749   −6.065   −0.08   −0.66   −0.396   3.633       ATOM   8   O7   URI   1   5.077   −6.676   −2.683   −0.53   −0.72   −0.396   3.633       ATOM   9   H3   URI   1   5.588   −5.390   −4.737   +0.06   +0.69   +0.393   3.633       ATOM   10   C9   URI   1   2.613   −6.320   −1.528   −0.44   +0.09   +0.174   3.633       ATOM   11   O14   URI   1   1.334   −6.861   −1.837   +0.01   −0.08   −0.227   3.633       ATOM   12   C13   URI   1   0.605   −7.098   −0.603   −0.30   +0.02   +0.113   3.633       ATOM   13   C16   URI   1   −0.839   −6.631   −0.793   −0.14   +0.02   +0.113   3.633       ATOM   14   O17   URI   1   −1.348   −7.257   −1.956   +0.16   −0.09   −0.368   3.633       ATOM   15   P18   URI   1   −1.296   −6.898   −3.491   −0.22   +0.37   +1.210   3.633       ATOM   16   O19   URI   1   −1.288   −5.412   −3.611   +0.09   −0.23   −0.850   3.633       ATOM   17   O20   URI   1   −0.176   −7.666   −4.121   +0.07   −0.32   −0.850   3.633       ATOM   18   O21   URI   1   −2.749   −7.459   −3.832   +0.10   −0.24   −0.510   3.633       ATOM   19   P22   URI   1   −3.704   −8.526   −3.119   −0.24   +0.65   +1.210   3.633       ATOM   20   O25   URI   1   −4.074   −8.184   −1.723   +0.18   −0.27   −0.850   3.633       ATOM   21   O24   URI   1   −4.757   −8.694   −4.152   −0.15   −0.96   −0.850   3.633       ATOM   22   O23   URI   1   −2.797   −9.854   −2.974   +0.13   −0.19   −0.368   3.633       ATOM   23   C37   URI   1   −3.462   −10.748   −3.838   −0.31   +0.18   +0.227   3.633       ATOM   24   C45   URI   1   −2.844   −12.178   −3.751   −0.24   +0.17   +0.211   3.633       ATOM   25   N41   URI   1   −2.826   −12.623   −2.331   −0.19   −0.36   −0.650   3.633       ATOM   26   H41   URI   1   −3.577   −13.261   −2.070   +0.11   +0.23   +0.440   3.633       ATOM   27   C49   URI   1   −1.856   −12.299   −1.470   −0.41   +0.21   +0.396   3.633       ATOM   28   O38   URI   1   −0.915   −11.550   −1.741   +0.00   −0.26   −0.396   3.633       ATOM   29   C50   URI   1   −1.968   −12.925   −0.083   −0.20   +0.00   +0.000   3.633       ATOM   30   C44   URI   1   −1.432   −12.198   −4.414   −0.61   +0.08   +0.113   3.633       ATOM   31   O47   URI   1   −0.948   −13.535   −4.505   −0.28   −0.38   −0.537   3.633       ATOM   32   H47   URI   1   0.031   −13.494   −4.545   +0.02   +0.27   +0.424   3.633       ATOM   33   C43   URI   1   −1.434   −11.586   −5.838   −0.64   +0.09   +0.113   3.633       ATOM   34   O48   URI   1   −0.093   −11.505   −6.306   −0.38   −0.71   −0.537   3.633       ATOM   35   H48   URI   1   0.091   −10.547   −6.367   +0.04   +0.37   +0.424   3.633       ATOM   36   C46   URI   1   −2.094   −10.179   −5.834   −0.49   +0.08   +0.113   3.633       ATOM   37   C42   URI   1   −2.267   −9.581   −7.239   −0.58   +0.07   +0.113   3.633       ATOM   38   O39   URI   1   −2.411   −8.168   −7.145   −0.17   −0.36   −0.537   3.633       ATOM   39   H39   URI   1   −2.336   −7.919   −6.196   +0.09   +0.29   +0.424   3.633       ATOM   40   O40   URI   1   −3.411   −10.256   −5.211   −0.22   −0.23   −0.227   3.633       ATOM   41   C12   URI   1   1.352   −6.310   0.471   −0.26   +0.03   +0.113   3.633       ATOM   42   O15   URI   1   2.165   −7.199   1.244   −0.01   −0.13   −0.537   3.633       ATOM   43   H15   URI   1   3.012   −7.255   0.763   +0.05   +0.17   +0.424   3.633       ATOM   44   C10   URI   1   2.313   −5.408   −0.337   −0.31   +0.05   +0.113   3.633       ATOM   45   O11   URI   1   3.484   −5.164   0.408   +0.02   −0.32   −0.537   3.633       ATOM   46   H11   URI   1   4.178   −5.022   −0.269   +0.06   +0.40   +0.424   3.633                     TER           ENDMDL       MODEL   24       USER   Run = 24       USER   Cluster Rank = 36       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 2.636 A       USER       USER   Estimated Free Energy of Binding = −4.28 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +7.35e−04 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −7.38 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −8.94 kcal/mol       USER   (2) Final Internal Energy of Ligand = +1.57 kcal/mol       USER   (3) Torsional Free Energy = +4.67 kcal/mol       USER       USER       USER   DPF = doublecheck.dpf       USER   NEWDPF move doublecheck.pdbq       USER   NEWDPF about 1.052000 −3.904000 −4.439000       USER   NEWDPF tran0 −1.398304 −5.315962 0.129812       USER   NEWDPF quat0 0.848705 0.106733 0.517984 36.219485       USER   NEWDPF ndihe 15       USER   NEWDPF dihe0 129.28 −60.88 −123.19 −11.57 179.97 −169.85 −58.63 27.71           −8.55 12.58 11.81 −179.99 141.34 −46.67 −20.41       USER                                             USER   x   y   z   vdW   Elec   q   RMS                                                             ATOM   1   C2   URI   1   −1.821   −11.696   −5.341   −0.47   +0.26   +0.296   2.636       ATOM   2   N3   URI   1   −1.305   −12.966   −5.379   −0.42   −0.20   −0.292   2.636       ATOM   3   C4   URI   1   −0.921   −13.734   −4.278   −0.76   +0.25   +0.346   2.636       ATOM   4   C5   URI   1   −1.087   −13.086   −3.014   −0.58   +0.00   +0.000   2.636       ATOM   5   C6   URI   1   −1.595   −11.846   −2.968   −0.49   −0.03   −0.050   2.636       ATOM   6   N1   URI   1   −1.950   −11.128   −4.105   −0.27   +0.03   +0.039   2.636       ATOM   7   O8   URI   1   −0.468   −14.860   −4.484   −0.50   −0.47   −0.396   2.636       ATOM   8   O7   URI   1   −2.138   −11.095   −6.369   −0.24   −0.34   −0.396   2.636       ATOM   9   H3   URI   1   −1.193   −13.384   −6.285   −0.20   +0.16   +0.393   2.636       ATOM   10   C9   URI   1   −2.481   −9.764   −3.994   −0.31   +0.11   +0.174   2.636       ATOM   11   O14   URI   1   −1.707   −9.113   −2.994   +0.10   −0.10   −0.227   2.636       ATOM   12   C13   URI   1   −2.462   −7.994   −2.456   −0.17   +0.04   +0.113   2.636       ATOM   13   C16   URI   1   −2.302   −7.984   −0.936   −0.13   +0.02   +0.113   2.636       ATOM   14   O17   URI   1   −1.961   −6.667   −0.545   +0.20   −0.05   −0.368   2.636       ATOM   15   P18   URI   1   −1.607   −5.356   −1.347   −0.14   +0.17   +1.210   2.636       ATOM   16   O19   URI   1   −2.775   −5.021   −2.210   +0.10   −0.06   −0.850   2.636       ATOM   17   O20   URI   1   −1.122   −4.322   −0.378   +0.18   −0.05   −0.850   2.636       ATOM   18   O21   URI   1   −0.456   −6.019   −2.230   +0.16   −0.15   −0.510   2.636       ATOM   19   P22   URI   1   0.309   −5.557   −3.556   −0.22   +0.49   +1.210   2.636       ATOM   20   O25   URI   1   1.198   −6.590   −4.145   +0.07   −0.37   −0.850   2.636       ATOM   21   O24   URI   1   −0.816   −4.998   −4.348   +0.05   −0.20   −0.850   2.636       ATOM   22   O23   URI   1   1.321   −4.399   −3.063   +0.14   −0.24   −0.368   2.636       ATOM   23   C37   URI   1   0.889   −3.298   −3.831   −0.16   +0.32   +0.227   2.636       ATOM   24   C45   URI   1   2.099   −2.553   −4.476   −0.43   +0.25   +0.211   2.636       ATOM   25   N41   URI   1   2.929   −3.526   −5.238   −0.23   −0.64   −0.650   2.636       ATOM   26   H41   URI   1   3.603   −4.049   −4.679   +0.09   +0.46   +0.440   2.636       ATOM   27   C49   URI   1   2.759   −3.779   −6.540   −0.49   +0.37   +0.396   2.636       ATOM   28   O38   URI   1   1.946   −3.192   −7.255   −0.06   −0.30   −0.396   2.636       ATOM   29   C50   URI   1   3.650   −4.873   −7.122   −0.56   +0.00   +0.000   2.636       ATOM   30   C44   URI   1   2.908   −1.789   −3.382   −0.42   +0.08   +0.113   2.636       ATOM   31   O47   URI   1   3.896   −0.960   −3.988   −0.13   −0.45   −0.537   2.636       ATOM   32   H47   URI   1   3.658   −0.028   −3.798   +0.01   +0.25   +0.424   2.636       ATOM   33   C43   URI   1   2.007   −0.898   −2.490   −0.44   +0.06   +0.113   2.636       ATOM   34   O48   URI   1   2.794   −0.359   −1.434   +0.08   +0.00   −0.537   2.636       ATOM   35   H48   URI   1   3.587   −0.930   −1.401   −0.19   −0.23   +0.424   2.636       ATOM   36   C46   URI   1   0.815   −1.713   −1.918   −0.29   +0.07   +0.113   2.636       ATOM   37   C42   URI   1   −0.202   −0.853   −1.150   −0.33   +0.02   +0.113   2.636       ATOM   38   O39   URI   1   −0.162   −1.183   0.234   +0.14   +0.06   −0.537   2.636       ATOM   39   H39   URI   1   0.762   −1.053   0.548   +0.11   −0.03   +0.424   2.636       ATOM   40   O40   URI   1   0.110   −2.381   −3.007   −0.26   −0.42   −0.227   2.636       ATOM   41   C12   URI   1   −3.906   −8.224   −2.904   −0.23   +0.06   +0.113   2.636       ATOM   42   O15   URI   1   −4.204   −7.378   −4.019   +0.01   −0.39   −0.537   2.636       ATOM   43   H15   URI   1   −4.590   −6.571   −3.632   +0.08   +0.18   +0.424   2.636       ATOM   44   C10   URI   1   −3.901   −9.678   −3.428   −0.28   +0.08   +0.113   2.636       ATOM   45   O11   URI   1   −4.853   −9.822   −4.456   −0.04   −0.63   −0.537   2.636       ATOM   46   H11   URI   1   −5.076   −10.776   −4.450   +0.07   +0.49   +0.424   2.636                     TER           ENDMDL       MODEL   34       USER   Run = 34       USER   Cluster Rank = 37       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 3.409 A       USER       USER   Estimated Free Energy of Binding = −4.27 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +7.44e−04 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −7.32 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −8.94 kcal/mol       USER   (2) Final Internal Energy of Ligand = +1.62 kcal/mol       USER   (3) Torsional Free Energy = +4.67 kcal/mol       USER       USER       USER   DPF = doublecheck.dpf       USER   NEWDPF move doublecheck.pdbq       USER   NEWDPF about 1.052000 −3.904000 −4.439000       USER   NEWDPF tran0 1.816965 −4.775832 0.174741       USER   NEWDPF quat0 0.294466 −0.657499 −0.693530 63.981762       USER   NEWDPF ndihe 15       USER   NEWDPF dihe0 −179.99 −115.98 107.34 164.56 162.03 −132.01 −62.34 29.66           34.37 104.93 −38.83 −78.43 −146.10 −50.60 29.54       USER                                             USER   x   y   z   vdW   Elec   q   RMS                                                             ATOM   1   C2   URI   1   −2.328   −8.213   −6.292   −0.46   +0.20   +0.296   3.409       ATOM   2   N3   URI   1   −3.377   −9.089   −6.405   −0.33   −0.27   −0.292   3.409       ATOM   3   C4   URI   1   −4.369   −9.317   −5.449   −0.48   +0.39   +0.346   3.409       ATOM   4   C5   URI   1   −4.226   −8.552   −4.251   −0.36   +0.00   +0.000   3.409       ATOM   5   C6   URI   1   −3.206   −7.689   −4.133   −0.30   −0.03   −0.050   3.409       ATOM   6   N1   URI   1   −2.242   −7.515   −5.120   −0.21   +0.02   +0.039   3.409       ATOM   7   O8   URI   1   −5.242   −10.146   −5.705   −0.07   −0.50   −0.396   3.409       ATOM   8   O7   URI   1   −1.500   −8.074   −7.194   −0.03   −0.18   −0.396   3.409       ATOM   9   H3   URI   1   −3.437   −9.617   −7.257   +0.07   +0.30   +0.393   3.409       ATOM   10   C9   URI   1   −1.134   −6.571   −4.927   −0.29   +0.03   +0.174   3.409       ATOM   11   O14   URI   1   −0.072   −7.316   −4.343   +0.08   −0.08   −0.227   3.409       ATOM   12   C13   URI   1   0.827   −6.406   −3.653   −0.29   +0.05   +0.113   3.409       ATOM   13   C16   URI   1   1.208   −7.026   −2.308   −0.34   +0.04   +0.113   3.409       ATOM   14   O17   URI   1   2.620   −7.031   −2.217   +0.11   −0.17   −0.368   3.409       ATOM   15   P18   URI   1   3.704   −5.887   −2.129   −0.61   +1.16   +1.210   3.409       ATOM   16   O19   URI   1   4.960   −6.491   −1.601   −0.55   −1.51   −0.850   3.409       ATOM   17   O20   URI   1   3.757   −5.180   −3.448   −0.05   −0.86   −0.850   3.409       ATOM   18   O21   URI   1   2.971   −5.067   −0.974   +0.04   −0.32   −0.510   3.409       ATOM   19   P22   URI   1   3.355   −4.732   0.541   −0.37   +0.64   +1.210   3.409       ATOM   20   O25   URI   1   3.098   −5.836   1.500   +0.06   −0.36   −0.850   3.409       ATOM   21   O24   URI   1   4.729   −4.194   0.371   +0.16   −0.85   −0.850   3.409       ATOM   22   O23   URI   1   2.316   −3.577   0.982   +0.16   −0.09   −0.368   3.409       ATOM   23   C37   URI   1   2.874   −2.441   0.361   −0.16   +0.04   +0.227   3.409       ATOM   24   C45   URI   1   2.976   −1.247   1.360   −0.19   +0.00   +0.211   3.409       ATOM   25   N41   URI   1   3.711   −1.684   2.579   −0.10   −0.07   −0.650   3.409       ATOM   26   H41   URI   1   3.132   −2.111   3.301   +0.11   +0.03   +0.440   3.409       ATOM   27   C49   URI   1   5.041   −1.617   2.701   −0.31   +0.08   +0.396   3.409       ATOM   28   O38   URI   1   5.787   −1.130   1.850   −0.05   −0.08   −0.396   3.409       ATOM   29   C50   URI   1   5.615   −2.195   3.990   −0.20   +0.00   +0.000   3.409       ATOM   30   C44   URI   1   1.555   −0.683   1.676   −0.14   −0.02   +0.113   3.409       ATOM   31   O47   URI   1   1.659   0.518   2.435   +0.17   +0.17   −0.537   3.409       ATOM   32   H47   URI   1   0.784   0.962   2.409   +0.10   −0.25   +0.424   3.409       ATOM   33   C43   URI   1   0.738   −0.379   0.395   −0.21   −0.01   +0.113   3.409       ATOM   34   O48   URI   1   −0.586   −0.016   0.769   +0.09   +0.22   −0.537   3.409       ATOM   35   H48   URI   1   −1.003   −0.855   1.050   +0.10   −0.19   +0.424   3.409       ATOM   36   C46   URI   1   0.716   −1.610   −0.553   −0.20   +0.02   +0.113   3.409       ATOM   37   C42   URI   1   0.052   −1.326   −1.910   −0.34   +0.07   +0.113   3.409       ATOM   38   O39   URI   1   −1.359   −1.245   −1.746   −0.04   −0.09   −0.537   3.409       ATOM   39   H39   URI   1   −1.697   −2.157   −1.589   −0.05   −0.01   +0.424   3.409       ATOM   40   O40   URI   1   2.081   −2.061   −0.804   +0.12   −0.05   −0.227   3.409       ATOM   41   C12   URI   1   0.052   −5.097   −3.510   −0.23   +0.05   +0.113   3.409       ATOM   42   O15   URI   1   0.499   −4.161   −4.496   −0.12   −0.45   −0.537   3.409       ATOM   43   H15   URI   1   0.003   −4.387   −5.305   −0.19   +0.05   +0.424   3.409       ATOM   44   C10   URI   1   −1.398   −5.485   −3.881   −0.28   +0.03   +0.113   3.409       ATOM   45   O11   URI   1   −2.056   −4.385   −4.465   +0.04   −0.02   −0.537   3.409       ATOM   46   H11   URI   1   −2.984   −4.682   −4.567   +0.05   +0.02   +0.424   3.409                     TER           ENDMDL       MODEL   43       USER   Run = 43       USER   Cluster Rank = 38       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 6.135 A       USER       USER   Estimated Free Energy of Binding = −3.55 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +0.00 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −7.09 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −8.22 kcal/mol       USER   (2) Final Internal Energy of Ligand = +1.12 kcal/mol       USER   (3) Torsional Free Energy = +4.67 kcal/mol       USER       USER       USER   DPF = doublecheck.dpf       USER   NEWDPF move doublecheck.pdbq       USER   NEWDPF about 1.052000 −3.904000 4.439000       USER   NEWDPF tran0 −2.862016 −2.604417 0.788429       USER   NEWDPF quat0 0.556389 0.791880 −0.251709 54.591137       USER   NEWDPF ndihe 15       USER   NEWDPF dihe0 134.88 17.23 75.18 22.66 43.89 −149.12 −36.06 14.38 −24.34           13.27 131.06 121.36 −172.11 −124.55 13.83       USER                                             USER   x   y   z   vdW   Elec   q   RMS                                                             ATOM   1   C2   URI   1   −8.713   −8.289   −1.277   −0.44   +0.06   +0.296   6.135       ATOM   2   N3   URI   1   −8.734   −9.658   −1.368   −0.23   −0.14   −0.292   6.135       ATOM   3   C4   URI   1   −7.892   −10.543   −0.692   −0.21   +0.14   +0.346   6.135       ATOM   4   C5   URI   1   −6.924   −9.916   0.152   −0.12   +0.00   +0.000   6.135       ATOM   5   C6   URI   1   −6.899   −8.578   0.250   −0.17   −0.01   −0.050   6.135       ATOM   6   N1   URI   1   −7.760   −7.749   −0.459   −0.23   +0.00   +0.039   6.135       ATOM   7   O8   URI   1   −8.038   −11.749   −0.891   +0.14   −0.19   −0.396   6.135       ATOM   8   O7   URI   1   −9.501   −7.586   −1.910   −0.05   −0.04   −0.396   6.135       ATOM   9   H3   URI   1   −9.421   −10.061   −1.979   +0.07   +0.28   +0.393   6.135       ATOM   10   C9   URI   1   −7.672   −6.289   −0.328   −0.50   −0.06   +0.174   6.135       ATOM   11   O14   URI   1   −6.528   −5.889   −1.072   −0.01   +0.04   −0.227   6.135       ATOM   12   C13   URI   1   −6.068   −4.599   −0.586   −0.60   −0.05   +0.113   6.135       ATOM   13   C16   URI   1   −4.543   −4.634   −0.480   −0.36   −0.03   +0.113   6.135       ATOM   14   O17   URI   1   −4.030   −5.047   −1.733   +0.06   +0.03   −0.368   6.135       ATOM   15   P18   URI   1   −4.427   −4.723   −3.225   −0.58   −0.02   +1.210   6.135       ATOM   16   O19   URI   1   −5.569   −3.766   −3.196   −0.26   +0.19   −0.850   6.135       ATOM   17   O20   URI   1   −3.189   −4.327   −3.970   −0.11   −0.06   −0.850   6.135       ATOM   18   O21   URI   1   −4.957   −6.187   −3.567   −0.03   −0.15   −0.510   6.135       ATOM   19   P22   URI   1   −4.221   −7.574   −3.868   −0.20   +0.86   +1.210   6.135       ATOM   20   O25   URI   1   −5.119   −8.658   −4.339   −0.02   −1.27   −0.850   6.135       ATOM   21   O24   URI   1   −3.093   −7.115   −4.717   −0.09   −0.63   −0.850   6.135       ATOM   22   O23   URI   1   −3.707   −8.087   −2.425   +0.16   −0.14   −0.368   6.135       ATOM   23   C37   URI   1   −2.401   −8.523   −2.728   −0.20   +0.09   +0.227   6.135       ATOM   24   C45   URI   1   −1.995   −9.741   −1.841   −0.26   +0.08   +0.211   6.135       ATOM   25   N41   URI   1   −3.026   −10.808   −1.966   −0.11   −0.30   −0.650   6.135       ATOM   26   H41   URI   1   −3.963   −10.539   −1.666   +0.11   +0.19   +0.440   6.135       ATOM   27   C49   URI   1   −2.786   −12.004   −2.513   −0.32   +0.22   +0.396   6.135       ATOM   28   O38   URI   1   −1.678   −12.370   −2.910   −0.05   −0.24   −0.396   6.135       ATOM   29   C50   URI   1   −3.992   −12.930   −2.631   −0.25   +0.00   +0.000   6.135       ATOM   30   C44   URI   1   −1.768   −9.285   −0.366   −0.22   +0.03   +0.113   6.135       ATOM   31   O47   URI   1   −1.218   −10.352   0.402   +0.09   −0.15   −0.537   6.135       ATOM   32   H47   URI   1   −0.352   −10.051   0.750   +0.09   +0.07   +0.424   6.135       ATOM   33   C43   URI   1   −0.813   −8.068   −0.260   −0.23   +0.02   +0.113   6.135       ATOM   34   O48   URI   1   −0.780   −7.626   1.091   +0.15   −0.07   −0.537   6.135       ATOM   35   H48   URI   1   −0.453   −8.397   1.596   +0.10   +0.06   +0.424   6.135       ATOM   36   C46   URI   1   −1.276   −6.918   −1.198   −0.14   +0.02   +0.113   6.135       ATOM   37   C42   URI   1   −0.288   −5.743   −1.257   −0.14   +0.03   +0.113   6.135       ATOM   38   O39   URI   1   −0.630   −4.778   −0.268   +0.19   −0.06   −0.537   6.135       ATOM   39   H39   URI   1   −1.055   −4.016   −0.724   +0.11   +0.04   +0.424   6.135       ATOM   40   O40   URI   1   −1.450   −7.430   −2.553   +0.15   −0.07   −0.227   6.135       ATOM   41   C12   URI   1   −6.758   −4.402   0.763   −0.70   −0.07   +0.113   6.135       ATOM   42   O15   URI   1   −7.865   −3.507   0.612   −0.20   +0.48   −0.537   6.135       ATOM   43   H15   URI   1   −7.481   −2.682   0.262   −0.25   −0.58   +0.424   6.135       ATOM   44   C10   URI   1   −7.344   −5.796   1.083   −0.54   −0.04   +0.113   6.135       ATOM   45   O11   URI   1   −8.521   −5.659   1.846   −0.06   +0.38   −0.537   6.135       ATOM   46   H11   URI   1   −9.167   −5.258   1.228   −0.30   −0.42   +0.424   6.135                     TER           ENDMDL       MODEL   25       USER   Run = 25       USER   Cluster Rank = 39       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 4.180 A       USER       USER   Estimated Free Energy of Binding = −5.49 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +9.41e−05 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −6.96 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −10.16 kcal/mol       USER   (2) Final Internal Energy of Ligand = +3.20 kcal/mol       USER   (3) Torsional Free Energy = +4.67 kcal/mol       USER       USER       USER   DPF = doublecheck.dpf       USER   NEWDPF move doublecheck.pdbq       USER   NEWDPF about 1.052000 −3.904000 −4.439000       USER   NEWDPF tran0 −8.485990 −14.554324 −6.446734       USER   NEWDPF quat0 0.301213 −0.919115 0.253964 165.205355       USER   NEWDPF ndihe 15       USER   NEWDPF dihe0 178.03 −179.51 125.06 157.87 28.20 142.11 −1.08 29.36           −45.80 49.43 22.00 24.29 178.09 −65.54 −169.25       USER                    
     [0598]               TABLE 19                       LOWEST ENERGY DOCKED CONFORMATION from EACH CLUSTER       Residue number will be set to the conformation&#39;s cluster rank.                                        MODEL   1       USER   Run = 1       USER   Cluster Rank = 1       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 3.720 A       USER       USER   Estimated Free Energy of Binding = −6.83 kcal/mol [= (l) + (3)]       USER   Estimated Inhibition Constant, Ki = +9.91e−06 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −10.82 kcal/mol [= (l) + (2)]       USER       USER   (1) Final Intermolecular Energy = −11.50 kcal/mol       USER   (2) Final Internal Energy of Ligand = +0.67 kcal/mol       USER   (3) Torsional Free Energy = +4.67 kcal/mol       USER       USER       USER   DPF = mx.dpf       USER   NEWUFF move udpg_ts.pdbq       USER   NEWDPF about −1.182000 20.257999 9.670000       USER   NEWDPF tran0 6.332435 20.507966 18.600877       USER   NEWDPF quat0 −0.573187 −0.516558 −0.636101 99.290823 −       USER   NEWDPF ndihe 15       USER   NEWDPF dihe0 −88.28 −179.98 41.74 177.53 18.76 −13.82 −170.61 83.42       104.83   13.29 −101.72 97.93 107.26 −178.59 158.24       USER                                                             USER               Rank   x   y   z   vdW   Elec   q   RMS       ATOM   1   N1   MOL   1   6.283   17.847   19.033   −0.20   −0.26   −0.211   3.720       ATOM   2   C8   MOL   1   7.564   17.587   19.504    −0.47   +0.00   +0.000   3.720       ATOM   3   C6   MOL   1   8.622   17.422   18.695   −0.68   +0.00   +0.000   3.720       ATOM   4   CS   MOL   1   8.441   17.481   17.278   −0.37   +0.57   +0.396   3.720       ATOM   5   O11   MOL   1   9.306   17.355   16.411   −0.07   −0.57   −0.396   3.720       ATOM   6   N3   MOL   1   7.131   17.734   16.870   +0.64   −0.60   −0.440   3.720       ATOM   7   H3   MOL   1   6.965   17.796   15.855   −0.07   +0.53   +0.440   3.720       ATOM   8   C2   MOL   1   6.045   17.909   17.688   −0.41   +0.47   +0.396   3.720       ATOM   9   O10   MOL   1   4.919   18.125   17.238   +0.03   −0.41   −0.396   3.720       ATOM   10   C12   MOL   1   5.166   18.043   19.968   −0.31   +0.40   +0.324   3.720       ATOM   11   O22   MOL   1   4.057   17.338   19.420   +0.10   −0.26   −0.227   3.720       ATOM   12   C20   MOL   1   2.826   17.888   19.961   −0.52   +0.18   +0.113   3.720       ATOM   13   C25   MOL   1   1.811   18.024   18.824   −0.37   +0.21   +0.113   3.720       ATOM   14   O28   MOL   1   2.392   18.831   17.818   +0.04   −0.56   −0.368    3.720       ATOM   15   P29   MOL   1   2.287   20.365   17.466   −0.39   +1.59   +1.019   3.720       ATOM   16   O30   MOL   1   1.017   20.880   18.053   −0.03   −0.62   −0.255   3.720       ATOM   17   O31   MOL   1   3.569   21.033   17.851   +0.05   −0.33   −0.255   3.720       ATOM   18   O32   MOL   1   2.106   20.151   15.895   +0.06   −0.70   −0.510   3.720       ATOM   19   P33   MOL   1   3.108   20.263   14.653   −0.52   +1.45   +1.019   3.720       ATOM   20   O35   MOL   1   4.188   19.336   15.080   −0.06   −0.32   −0.255   3.720       ATOM   21   O36   MOL   1   3.431   21.653   14.246   −0.10   −0.30   −0.255   3.720       ATOM   22   O34   MOL   1   2.275   19.666   13.399   −0.35   −0.84   −0.368   3.720       ATOM   23   C37   MOL   1   0.284   21.368   12.746   −0.38   +0.27   +0.227   3.720       ATOM   24   O39   MOL   1   −0.153   20.475   11.983   −0.03   −0.29   −0.227   3.720       ATOM   25   C40   MOL   1   −0.765   19.251   12.447   −0.61   +0.14   +0.113   3.720       ATOM   26   C50   MOL   1   −1.436   18.681   11.211   −0.70   +0.13   +0.113   3.720       ATOM   27   O61   MOL   1   −2.152   19.654   10.536   −0.12   −1.02   −0.537   3.720       ATOM   28   H61   MOL   1   −1.529   20.131   9.967   +0.06   +0.69   +0.424   3.720       ATOM   29   C41   MOL   1   −1.717   19.603   13.577   −0.71   +0.12   +0.113   3.720       ATOM   30   O48   MOL   1   −2.251   18.444   14.170   −0.14   −0.37   −0.537   3.720       ATOM   31   H48   MOL   1   −1.549   17.922   14.531   −0.23   +0.18   +0.424   3.720       ATOM   32   C42   MOL   1   −0.959   20.348   14.663   −0.60   +0.13   +0.113   3.720       ATOM   33   O46   MOL   1   −1.804   20.710   15.712   −0.10   −0.67   −0.537   3.720       ATOM   34   H46   MOL   1   −1.259   20.877   16.471   +0.06   +0.66   +0.424   3.720       ATOM   35   C43   MOL   1   −0.358   21.629   14.086   −0.43   +0.24   +0.211   3.720       ATOM   36   N51   MOL   1   0.540   22.274   14.999   −0.28   −0.76   −0.650   3.720       ATOM   37   H51   MOL   1   1.473   21.864   15.141   +0.10   +0.52   +0.440   3.720       ATOM   38   C53   MOL   1   0.216   23.400   15.683   −0.70   +0.52   +0.396   3.720       ATOM   39   O54   MOL   1   −0.781   24.034   15.478   −0.39   −0.58   −0.396   3.720       ATOM   40   C55   MOL   1   1.206   23.783   16.760   −0.66   +0.00   +0.000   3.720       ATOM   41   C18   MOL   1   3.216   19.232   20.577   −0.56   +0.21   +0.113   3.720       ATOM   42   O23   MOL   1   3.317   19.099   21.998   −0.02   −0.97   −0.537   3.720       ATOM   43   H23   MOL   1   3.944   18.313   22.225   +0.07   +0.62   +0.424   3.720       ATOM   44   C14   MOL   1   4.646   19.480   20.043   −0.37   +0.16   +0.113   3.720       ATOM   45   O16   MOL   1   5.385   20.224   20.983   −0.02   −0.91   −0.537   3.720       ATOM   46   H16   MOL   1   5.511   21.186   20.637   +0.03   +0.61   +0.424   3.720       TER       ENDMDL                     MODEL   6       USER   Run = 6       USER   Cluster Rank = 2       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 4.547 A       USER       USER   Estimated Free Energy of Binding = −8.00 kcal/MOL [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +1.36e−06[Temperature = 298.15 K]       USER       USER   Final Docked Energy = −9.99 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −12.67 kcal/mol       USER   (2) Final Internal Energy of Ligand = +2.68 kcal/mol       USER   (3) Torsional Free Energy = +4.67 kcal/mol       USER       USER       USER   DPF = mx.dpf       USER   NEWDPF move udpg_ts.pdbq       USER   NEWDPF about −1.182000 20.257999 9.670000       USER   NEWDPF tran0 8.207197 17.387842 21.188238       USER   NEWDPF quat0 0.682501 0.655153 0.323987 143.529647       USER   NEWDPF ndihe 15       USER   NEWDPF dihe0 82.68 −2.46 −95.91 −179.97 −64.21 179.57 180.00 149.33 −112.22           −149.66 −85.97 −179.45 −24.07 −32.21 148.52       USER                                                             USER               Rank   x   y   z   vdW   Elec   q   RMS       ATOM   1   N1   MOL   2   6.049   18.605   22.252   −0.26   −0.32   −0.211   4.547       ATOM   2   C8   MOL   2   6.598   19.371   23.273   −0.50   +0.00   +0.000   4.547       ATOM   3   C6   MOL   2   6.897   18.873   24.482   −0.71   +0.00   +0.000   4.547       ATOM   4   C5   MOL   2   6.616   17.501   24.768   −0.74   +0.45   +0.396   4.547       ATOM   5   O11   MOL   2   6.834   16.899   25.820   −0.01   −0.38   −0.396   4.547       ATOM   6   N3   MOL   2   6.056   16.789   23.707   −0.42   −0.45   −0.440   4.547       ATOM   7   H3   MOL   2   5.851   15.794   23.872   +0.05   +0.39   +0.440   4.547       ATOM   8   C2   MOL   2   5.752   17.288   22.466   −0.53   +0.45   +0.396   4.547       ATOM   9   O10   MOL   2   5.253   16.584   21.587   −0.01   −0.40   −0.396   4.547       ATOM   10   C12   MOL   2   5.765   19.199   20.938   −0.38   +0.49   +0.324   4.547       ATOM   11   O22   MOL   2   4.618   18.524   20.433   +0.09   −0.31   −0.227   4.547       ATOM   12   C20   MOL   2   4.583   18.656   18.986   −0.30   +0.14   +0.113   4.547       ATOM   13   C25   MOL   2   4.205   17.302   18.383   −0.35   +0.12   +0.113   4.547       ATOM   14   O28   MOL   2   2.795   17.252   18.282   +0.03   −0.44   −0.368   4.547       ATOM   15   P29   MOL   2   1.806   16.854   17.119   −0.67   +1.02   +1.019   4.547       ATOM   16   O30   MOL   2   2.079   15.435   16.756   −0.23   −0.16   −0.255   4.547       ATOM   17   O31   MOL   2   0.415   17.229   17.526   −0.05   −0.39   −0.255   4.547       ATOM   18   O32   MOL   2   2.453   17.823   16.028   +0.09   −0.50   −0.510   4.547       ATOM   19   P33   MOL   2   2.242   19.369   15.676   −0.37   +1.45   +1.019   4.547       ATOM   20   O35   MOL   2   1.506   19.266   14.391   −0.33   −0.57   −0.255   4.547       ATOM   21   O36   MOL   2   3.472   20.195   15.773   +0.02   −0.33   −0.255   4.547       ATOM   22   O34   MOL   2   1.293   19.933   16.861   −0.14   −0.63   −0.368   4.547       ATOM   23   C37   MOL   2   −0.315   21.870   15.884   −0.61   +0.30   +0.227   4.547       ATOM   24   O39   MOL   2   0.426   22.699   16.463   −0.06   −0.32   −0.227   4.547       ATOM   25   C40   MOL   2   1.775   23.002   16.041   −0.51   +0.13   +0.113   4.547       ATOM   26   C50   MOL   2   2.121   24.274   16.793   −0.67   +0.14   +0.113   4.547       ATOM   27   O61   MOL   2   3.466   24.315   17.116   −0.07   −0.53   −0.537   4.547       ATOM   28   H61   MOL   2   3.543   24.134   18.065   −0.01   +0.36   +0.424   4.547       ATOM   29   C41   MOL   2   1.771   23.143   14.529   −0.60   +0.11   +0.113   4.547       ATOM   30   O48   MOL   2   3.077   23.307   14.032   −0.02   −0.37   −0.537   4.547       ATOM   31   H48   MOL   2   3.134   24.121   13.554   −0.23   +0.09   +0.424   4.547       ATOM   32   C42   MOL   2   1.214   21.875   13.904   −0.52   +0.13   +0.113   4.547       ATOM   33   O46   MOL   2   1.172   21.972   12.512   −0.06   −0.61   −0.537   4.547       ATOM   34   H46   MOL   2   1.802   22.634   12.255   +0.03   +0.42   +0.424   4.547       ATOM   35   C43   MOL   2   −0.214   21.641   14.396   −0.51   +0.24   +0.211   4.547       ATOM   36   N51   MOL   2   −0.725   20.359   14.011   −0.34   −0.76   −0.650   4.547       ATOM   37   H51   MOL   2   −0.281   19.516   14.402   +0.09   +0.56   +0.440   4.547       ATOM   38   C53   MOL   2   −1.766   20.205   13.155   −0.72   +0.44   +0.396   4.547       ATOM   39   O54   MOL   2   −2.441   21.115   12.764   +0.04   −0.47   −0.396   4.547       ATOM   40   C55   MOL   2   −1.995   18.780   12.701   −0.71   +0.00   +0.000   4.547       ATOM   41   C18   MOL   2   5.985   19.118   18.585   −0.36   +0.16   +0.113   4.547       ATOM   42   O23   MOL   2   5.969   20.524   18.319   −0.09   −0.87   −0.537   4.547       ATOM   43   H23   MOL   2   5.595   21.024   19.139   +0.06   +0.56   +0.424   4.547       ATOM   44   C14   MOL   2   6.821   18.910   19.869   −0.41   +0.17   +0.113   4.547       ATOM   45   O16   MOL   2   7.855   19.864   19.927   −0.11   −1.02   −0.537   4.547       ATOM   46   H16   MOL   2   8.299   19.835   20.856   +0.06   +0.86   +0.424   4.547       TER       ENDMDL                     MODEL   10       USER   Run = 10       USER   Cluster Rank = 3       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 4.894 A       USER       USER   Estimated Free Energy of Binding = −6.73 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +1.16e−05 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −9.97 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −11.40 kcal/mol       USER   (2) Final Internal Energy of Ligand = +1.43 kcal/mol       USER   (3) Torsional Free Energy = +4.67 kcal/mol       USER       USER       USER   DPF = mx.dpf       USER   NEWDPF move udpg_ts.pdbq       USER   NEWDPF about −1.182000 20.257999 9.670000       USER   NEWDPF tran0 3.329947 22.332643 18.584840       USER   NEWDPF quat0 0.564695 0.327976 −0.757332 116.616515       USER   NEWDPF ndihe 15       USER   NEWDPF dihe0 −172.37 −173.55 −128.85 −177.28 80.75 −175.42 −179.96 64.33           146.62 −150.11 160.48 114.44 23.67 −126.19 33.99       USER                                                             USER               Rank   x   y   z   vdW   Elec   q   RMS       ATOM   1   N1   MOL   3   3.628   24.076   16.550   −0.33   −0.21   −0.211   4.894       ATOM   2   C8   MOL   3   4.767   23.607   15.906   −0.39   +0.00   +0.000   4.894       ATOM   3   C6   MOL   3   6.011   23.894   16.317   −0.46   +0.00   +0.000   4.894       ATOM   4   C5   MOL   3   6.201   24.747   17.449   −0.40   +0.42   +0.396   4.894       ATOM   5   O11   MOL   3   7.270   25.097   17.947   +0.09   −0.42   −0.396   4.894       ATOM   6   N3   MOL   3   5.020   25.193   18.043   −0.27   −0.35   −0.440   4.894       ATOM   7   H3   MOL   3   5.117   25.800   18.870   +0.08   +0.32   +0.440   4.894       ATOM   8   C2   MOL   3   3.744   24.901   17.634   −0.56   +0.35   +0.396   4.894       ATOM   9   O10   MOL   3   2.756   25.345   18.221   −0.18   −0.41   −0.396   4.894       ATOM   10   C12   MOL   3   2.290   23.709   16.069   −0.57   +0.35   +0.324   4.894       ATOM   11   O22   MOL   3   1.857   22.623   16.880   +0.01   −0.30   −0.227   4.894       ATOM   12   C20   MOL   3   0.831   21.875   16.172   −0.48   +0.15   +0.113   4.894       ATOM   13   C25   MOL   3   1.103   20.381   16.354   −0.42   +0.17   +0.113   4.894       ATOM   14   O28   MOL   3   2.319   20.245   17.065   +0.06   −0.54   −0.368   4.894       ATOM   15   P29   MOL   3   3.139   19.000   17.580   −0.36   +1.34   +1.019   4.894       ATOM   16   O30   MOL   3   2.331   17.779   17.305   −0.01   −0.31   −0.255   4.894       ATOM   17   O31   MOL   3   4.525   19.076   17.018   +0.03   −0.30   −0.255   4.894       ATOM   18   O32   MOL   3   3.038   19.377   19.127   +0.02   −0.84   −0.510   4.894       ATOM   19   P33   MOL   3   3.242   18.537   20.473   −0.53   +1.65   +1.019   4.894       ATOM   20   O35   MOL   3   1.840   18.427   20.950   −0.37   −0.65   −0.255   4.894       ATOM   21   O36   MOL   3   4.302   19.061   21.371   +0.00   −0.42   −0.255   4.894       ATOM   22   O34   MOL   3   3.814   17.105   19.979   +0.06   −0.43   −0.368   4.894       ATOM   23   C37   MOL   3   6.382   16.837   20.770   −0.44   +0.25   +0.227   4.894       ATOM   24   O39   MOL   3   6.312   15.640   20.403   −0.03   −0.22   −0.227   4.894       ATOM   25   C40   MOL   3   6.239   15.228   19.019   −0.58   +0.12   +0.113   4.894       ATOM   26   C50   MOL   3   6.528   13.739   19.061   −0.72   +0.13   +0.113   4.894       ATOM   27   O61   MOL   3   5.917   13.080   18.009   −0.11   −0.72   −0.537   4.894       ATOM   28   H61   MOL   3   5.433   13.743   17.493   +0.04   +0.55   +0.424   4.894       ATOM   29   C41   MOL   3   7.251   16.046   18.235   −0.61   +0.13   +0.113   4.894       ATOM   30   O48   MOL   3   7.145   15.794   16.854   −0.17   −0.49   −0.537   4.894       ATOM   31   H48   MOL   3   6.318   16.125   16.535   −0.14   +0.25   +0.424   4.894       ATOM   32   C42   MOL   3   6.972   17.526   18.438   −0.50   +0.14   +0.113   4.894       ATOM   33   O46   MOL   3   7.895   18.314   17.750   +0.13   −0.90   −0.537   4.894       ATOM   34   H46   MOL   3   8.587   17.740   17.445   +0.04   +0.65   +0.424   4.894       ATOM   35   C43   MOL   3   7.081   17.872   19.923   −0.42   +0.30   +0.211   4.894       ATOM   36   N51   MOL   3   6.629   19.201   20.212   −0.23   −0.99   −0.650   4.894       ATOM   37   H51   MOL   3   5.634   19.423   20.069   +0.10   +0.63   +0.440   4.894       ATOM   38   C53   MOL   3   7.453   20.179   20.665   −0.48   +0.69   +0.396   4.894       ATOM   39   O54   MOL   3   8.587   19.985   21.002   −0.13   −0.83   −0.396   4.894       ATOM   40   C55   MOL   3   6.833   21.559   20.683   −0.42   +0.00   +0.000   4.894       ATOM   41   C18   MOL   3   0.929   22.328   14.715   −0.51   +0.13   +0.113   4.894       ATOM   42   O23   MOL   3   −0.114   23.264   14.431   +0.01   −0.61   −0.537   4.894       ATOM   43   H23   MOL   3   −0.039   24.067   15.074   +0.06   +0.54   +0.424   4.894       ATOM   44   C14   MOL   3   2.264   23.107   14.661   −0.58   +0.11   +0.113   4.894       ATOM   45   O16   MOL   3   2.187   24.124   13.691   −0.09   −0.38   −0.537   4.894       ATOM   46   H16   MOL   3   1.765   23.747   12.830   −0.01   +0.32   +0.424   4.894       TER       ENDMDL                     MODEL   9       USER   Run = 9       USER   Cluster Rank = 4       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 5.679 A       USER       USER   Estimated Free Energy of Binding = −7.35 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +4.09e−06 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −9.65 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −12.02 kcal/mol       USER   (2) Final Internal Energy of Ligand = +2.37 kcal/mol       USER   (3) Torsional Free Energy = +4.67 kcal/mol       USER       USER       USER   DPF = mx.dpf       USER   NEWDPF move udpg_ts.pdbq       USER   NEWDPF about −1.182000 20.257999 9.670000       USER   NEWDPF tran0 1.020053 17.655890 10.395599       USER   NEWDPF quat0 0.640783 0.642240 0.420625 112.634496       USER   NEWDPF ndihe 15       USER   NEWDPF dihe0 −177.74 −178.71 −111.09 −45.36 −180.00 −152.94 9.28 −35.96           −131.27 46.97 −162.47 −163.51 120.50 89.83 4.23       USER                                                             USER               Rank   x   y   z   vdW   Elec   q   RMS       ATOM   1   N1   MOL   4   −1.166   19.176   9.972   −0.37   −0.28   −0.211   5.679       ATOM   2   C8   MOL   4   −1.021   20.193   10.908   −0.50   +0.00   +0.000   5.679       ATOM   3   C6   MOL   4   −1.379   20.060   12.194   −0.66   +0.00   +0.000   5.679       ATOM   4   C5   MOL   4   −1.969   18.836   12.639   −0.73   +0.38   +0.396   5.679       ATOM   5   O11   MOL   4   −2.344   18.561   13.779   −0.11   −0.29   −0.396   5.679       ATOM   6   N3   MOL   4   −2.097   17.861   11.650   −0.46   −0.38   −0.440   5.679       ATOM   7   H3   MOL   4   −2.507   16.960   11.936   −0.16   +0.21   +0.440   5.679       ATOM   8   C2   MOL   4   −1.729   17.985   10.335   −0.76   +0.42   +0.396   5.679       ATOM   9   O10   MOL   4   −1.884   17.067   9.527   −0.25   −0.30   −0.396   5.679       ATOM   10   C12   MOL   4   −0.734   19.371   8.581   −0.61   +0.39   +0.324   5.679       ATOM   11   O22   MOL   4   0.686   19.460   8.612   −0.05   −0.33   −0.227   5.679       ATOM   12   C20   MOL   4   1.149   20.157   7.424   −0.53   +0.17   +0.113   5.679       ATOM   13   C25   MOL   4   2.241   21.147   7.832   −0.46   +0.19   +0.113   5.679       ATOM   14   O28   MOL   4   2.170   22.256   6.957   −0.08   −0.43   −0.368   5.679       ATOM   15   P29   MOL   4   2.753   22.541   5.520   −0.45   +1.04   +1.019   5.679       ATOM   16   O30   MOL   4   1.913   21.802   4.535   +0.06   −0.25   −0.255   5.679       ATOM   17   O31   MOL   4   2.908   24.020   5.352   +0.06   −0.22   −0.255   5.679       ATOM   18   O32   MOL   4   4.125   21.760   5.752   +0.01   −0.69   −0.510   5.679       ATOM   19   P33   MOL   4   5.541   21.792   5.009   −0.30   +1.15   +1.019   5.679       ATOM   20   O35   MOL   4   6.226   22.875   5.759   +0.10   −0.22   −0.255   5.679       ATOM   21   O36   MOL   4   5.458   21.842   3.527   +0.17   −0.23   −0.255   5.679       ATOM   22   O34   MOL   4   6.199   20.346   5.320   −0.09   −0.63   −0.368   5.679       ATOM   23   C37   MOL   4   8.822   20.392   4.680   −0.14   +0.20   +0.227   5.679       ATOM   24   O39   MOL   4   8.992   21.150   5.665   +0.16   −0.18   −0.227   5.679       ATOM   25   C40   MOL   4   8.888   20.716   7.039   −0.36   +0.09   +0.113   5.679       ATOM   26   C50   MOL   4   9.510   21.850   7.833   −0.44   +0.06   +0.113   5.679       ATOM   27   O61   MOL   4   9.374   21.642   9.194   −0.05   −0.14   −0.537   5.679       ATOM   28   H61   MOL   4   8.823   20.853   9.315   −0.33   −0.03   +0.424   5.679       ATOM   29   C41   MOL   4   9.612   19.386   7.165   −0.42   +0.11   +0.113   5.679       ATOM   30   O48   MOL   4   9.440   18.835   8.448   −0.25   −0.58   −0.537   5.679       ATOM   31   H48   MOL   4   8.522   18.665   8.598   −0.29   +0.49   +0.424   5.679       ATOM   32   C42   MOL   4   9.025   18.395   6.174   −0.31   +0.15   +0.113   5.679       ATOM   33   O46   MOL   4   9.679   17.164   6.242   +0.06   −0.72   −0.537   5.679       ATOM   34   H46   MOL   4   10.274   17.199   6.980   +0.08   +0.52   +0.424   5.679       ATOM   35   C43   MOL   4   9.189   18.930   4.751   −0.21   +0.22   +0.211   5.679       ATOM   36   N51   MOL   4   8.476   18.148   3.786   −0.16   −0.76   −0.650   5.679       ATOM   37   H51   MOL   4   9.011   17.518   3.171   +0.11   +0.42   +0.440   5.679       ATOM   38   C53   MOL   4   7.127   18.198   3.644   −0.23   +0.64   +0.396   5.679       ATOM   39   O54   MOL   4   6.404   18.780   4.402   −0.24   −0.92   −0.396   5.679       ATOM   40   C55   MOL   4   6.601   17.477   2.422   −0.47   +0.00   +0.000   5.679       ATOM   41   C18   MOL   4   −0.090   20.840   6.844   −0.59   +0.12   +0.113   5.679       ATOM   42   O23   MOL   4   −0.579   20.085   5.731   −0.08   −0.57   −0.537   5.679       ATOM   43   H23   MOL   4   −1.307   20.627   5.242   +0.04   +0.33   +0.424   5.679       ATOM   44   C14   MOL   4   −1.141   20.715   7.972   −0.67   +0.13   +0.113   5.679       ATOM   45   O16   MOL   4   −2.432   20.634   7.417   −0.19   −0.57   −0.537   5.679       ATOM   46   H16   MOL   4   −2.463   19.870   6.727   +0.06   +0.37   +0.424   5.679       TER       ENDMDL                     MODEL   5       USER   Run = 5       USER   Cluster Rank = 5       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 7.334 A       USER       USER   Estimated Free Energy of Binding = −5.24 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +1.43e−04 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −9.02 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −9.91 kcal/mol       USER   (2) Final Internal Energy of Ligand = +0.89 kcal/mol       USER   (3) Torsional Free Energy = +4.67 kcal/mol       USER       USER       USER   DPF = mx.dpf       USER   NEWDPF move udpg_ts.pdbq       USER   NEWDPF about −1.182000 20.257999 9.670000       USER   NEWDPF tran0 4.258166 20.961412 22.698509       USER   NEWDPF quat0 0.940329 −0.334487 −0.062448 −84.022096       USER   NEWDPF ndihe 15       USER   NEWDPF dihe0 −23.42 76.46 −179.77 −58.39 −10.37 −170.73 176.51 −46.58           124.47 36.92 −166.07 71.70 143.39 −62.34 −6.60       USER                                                             USER               Rank   x   y   z   vdW   Elec   q   RMS       ATOM   1   N1   MOL   5   4.800   18.329   22.479   −0.32   −0.30   −0.211   7.334       ATOM   2   C8   MOL   5   5.068   18.181   21.123   −0.38   +0.00   +0.000   7.334       ATOM   3   C6   MOL   5   4.107   18.047   20.197   −0.37   +0.00   +0.000   7.334       ATOM   4   C5   MOL   5   2.736   18.020   20.603   −0.61   +0.66   +0.396   7.334       ATOM   5   O11   MOL   5   1.747   17.909   19.879   +0.01   −0.86   −0.396   7.334       ATOM   6   N3   MOL   5   2.534   18.162   21.976   −0.56   −0.73   −0.440   7.334       ATOM   7   H3   MOL   5   1.558   18.160   22.305   −0.28   +0.82   +0.440   7.334       ATOM   8   C2   MOL   5   3.509   18.305   22.930   −0.61   +0.57   +0.396   7.334       ATOM   9   O10   MOL   5   3.237   18.421   24.126   +0.25   −0.53   −0.396   7.334       ATOM   10   C12   MOL   5   5.893   18.496   23.446   −0.57   +0.51   +0.324   7.334       ATOM   11   O22   MOL   5   6.629   19.640   23.024   −0.20   −0.45   −0.227   7.334       ATOM   12   C20   MOL   5   7.973   19.573   23.571   −0.65   +0.20   +0.113   7.334       ATOM   13   C25   MOL   5   8.965   19.977   22.480   −0.25   +0.22   +0.113   7.334       ATOM   14   O28   MOL   5   8.646   21.293   22.070   −0.12   −0.71   −0.368   7.334       ATOM   15   P29   MOL   5   7.364   21.945   21.423   −0.49   +1.74   +1.019   7.334       ATOM   16   O30   MOL   5   6.944   21.085   20.280   −0.01   −0.41   −0.255   7.334       ATOM   17   O31   MOL   5   6.370   22.221   22.507   −0.25   −0.60   −0.255   7.334       ATOM   18   O32   MOL   5   8.112   23.243   20.873   +0.02   −0.80   −0.510   7.334       ATOM   19   P33   MOL   5   7.594   24.656   20.330   −0.27   +1.18   +1.019   7.334       ATOM   20   O35   MOL   5   7.288   25.352   21.606   +0.03   −0.33   −0.255   7.334       ATOM   21   O36   MOL   5   6.568   24.566   19.260   +0.09   −0.23   −0.255   7.334       ATOM   22   O34   MOL   5   8.880   25.307   19.592   +0.16   −0.42   −0.368   7.334       ATOM   23   C37   MOL   5   8.911   24.554   17.000   −0.40   +0.30   +0.227   7.334       ATOM   24   O39   MOL   5   7.790   25.104   16.884   −0.05   −0.29   −0.227   7.334       ATOM   25   C40   MOL   5   7.590   26.535   16.917   −0.27   +0.11   +0.113   7.334       ATOM   26   C50   MOL   5   6.179   26.724   16.392   +0.12   +0.11   +0.113   7.334       ATOM   27   O61   MOL   5   5.638   27.921   16.828   −0.04   −0.38   −0.537   7.334       ATOM   28   H61   MOL   5   5.034   28.235   16.138   −0.12   +0.22   +0.424   7.334       ATOM   29   C41   MOL   5   8.672   27.177   16.066   −0.22   +0.09   +0.113   7.334       ATOM   30   O48   MOL   5   8.623   28.580   16.158   +0.16   −0.35   −0.537   7.334       ATOM   31   H48   MOL   5   7.723   28.868   16.118   +0.10   +0.28   +0.424   7.334       ATOM   32   C42   MOL   5   10.038   26.747   16.574   −0.18   +0.10   +0.113   7.334       ATOM   33   O46   MOL   5   11.062   27.299   15.804   +0.16   −0.39   −0.537   7.334       ATOM   34   H46   MOL   5   10.956   26.976   14.918   +0.10   +0.30   +0.424   7.334       ATOM   35   C43   MOL   5   10.163   25.226   16.492   −0.36   +0.24   +0.211   7.334       ATOM   36   N51   MOL   5   11.341   24.736   17.145   −0.22   −0.86   −0.650   7.334       ATOM   37   H51   MOL   5   11.444   24.896   18.157   +0.10   +0.57   +0.440   7.334       ATOM   38   C53   MOL   5   12.326   24.071   16.491   −0.39   +0.61   +0.396   7.334       ATOM   39   O54   MOL   5   12.235   23.706   15.353   −0.13   −0.62   −0.396   7.334       ATOM   40   C55   MOL   5   13.579   23.848   17.309   −0.48   +0.00   +0.000   7.334       ATOM   41   C18   MOL   5   8.153   18.127   24.036   −0.64   +0.13   +0.113   7.334       ATOM   42   O23   MOL   5   7.996   18.055   25.456   −0.14   −0.60   −0.537   7.334       ATOM   43   H23   MOL   5   8.064   17.072   25.759   −0.24   +0.23   +0.424   7.334       ATOM   44   C14   MOL   5   6.948   17.387   23.410   −0.59   +0.12   +0.113   7.334       ATOM   45   O16   MOL   5   6.563   16.313   24.235   −0.16   −0.46   −0.537   7.334       ATOM   46   H16   MOL   5   6.374   15.484   23.654   +0.05   +0.34   +0.424   7.334       TER       ENDMDL                     MODEL   7       USER   Run = 7       USER   Cluster Rank = 6       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 5.935 A       USER       USER   Estimated Free Energy of Binding = −4.64 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +3.98e−04 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −8.40 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −9.31 kcal/mol       USER   (2) Final Internal Energy of Ligand = +0.91 kcal/mol       USER   (3) Torsional Free Energy = +4.67 kcal/mol       USER       USER       USER   DPF = mx.dpf       USER   NEWDPF move udpg_ts.pdbq       USER   NEWDPF about −1.182000 20.257999 9.670000       USER   NEWDPF tran0 0.728396 20.563911 17.361005       USER   NEWDPF quat0 0.187393 −0.291625 −0.937997 −94.040358       USER   NEWDPF ndihe 15       USER   NEWDPF dihe0 −75.09 −100.25 −4.22 −6.61 175.81 38.81 179.10 100.24 88.37           −17.46 −111.35 35.87 −70.02 43.92 55.17               USER                                                             USER               Rank   x   y   z   vdW   Elec   q   RMS       ATOM   1   N1   MOL   6   0.966   20.417   14.679   −0.22   −0.29   −0.211   5.935       ATOM   2   C8   MOL   6   −0.196   21.036   14.232   −0.53   +0.00   +0.000   5.935       ATOM   3   C6   MOL   6   −1.376   20.404   14.149   −0.63   +0.00   +0.000   5.935       ATOM   4   C5   MOL   6   −1.462   19.021   14.500   −0.69   +0.37   +0.396   5.935       ATOM   5   O11   MOL   6   −2.466   18.309   14.482   −0.18   −0.27   −0.396   5.935       ATOM   6   N3   MOL   6   −0.261   18.456   14.930   −0.39   −0.50   −0.440   5.935       ATOM   7   H3   MOL   6   −0.287   17.464   15.204   −0.36   +0.26   +0.440   5.935       ATOM   8   C2   MOL   6   0.949   19.094   15.024   −0.38   +0.67   +0.396   5.935       ATOM   9   O10   MOL   6   1.963   18.512   15.412   −0.22   −0.61   −0.396   5.935       ATOM   10   C12   MOL   6   2.226   21.166   14.772   −0.43   +0.41   +0.324   5.935       ATOM   11   O22   MOL   6   2.609   21.136   16.143   +0.09   −0.29   −0.227   5.935       ATOM   12   C20   MOL   6   3.507   22.247   16.414   −0.44   +0.13   +0.113   5.935       ATOM   13   C25   MOL   6   3.106   22.885   17.745   −0.25   +0.12   +0.113   5.935       ATOM   14   O28   MOL   6   4.164   23.729   18.156   +0.32   −0.26   −0.368   5.935       ATOM   15   P29   MOL   6   4.540   25.227   17.837   −0.48   +0.83   +1.019   5.935       ATOM   16   O30   MOL   6   5.304   25.240   16.556   +0.07   −0.30   −0.255   5.935       ATOM   17   O31   MOL   6   3.302   26.062   17.933   −0.07   −0.21   −0.255   5.935       ATOM   18   O32   MOL   6   5.545   25.400   19.065   +0.07   −0.36   −0.510   5.935       ATOM   19   P33   MOL   6   5.477   26.241   20.423   −0.26   +0.73   +1.019   5.935       ATOM   20   O35   MOL   6   4.008   26.380   20.594   −0.08   −0.18   −0.255   5.935       ATOM   21   O36   MOL   6   6.352   27.440   20.449   +0.16   −0.20   −0.255   5.935       ATOM   22   O34   MOL   6   6.115   25.262   21.544   −0.06   −0.36   −0.368   5.935       ATOM   23   C37   MOL   6   8.545   24.417   20.727   −0.27   +0.31   +0.227   5.935       ATOM   24   O39   MOL   6   8.370   23.400   21.439   +0.02   −0.37   −0.227   5.935       ATOM   25   C40   MOL   6   7.421   22.356   21.127   −0.44   +0.18   +0.113   5.935       ATOM   26   C50   MOL   6   7.815   21.213   22.044   −0.54   +0.21   +0.113   5.935       ATOM   27   O61   MOL   6   8.812   21.596   22.923   −0.22   −1.09   −0.537   5.935       ATOM   28   H61   MOL   6   8.385   21.844   23.758   +0.08   +0.87   +0.424   5.935       ATOM   29   C41   MOL   6   7.538   22.046   19.645   −0.14   +0.20   +0.113   5.935       ATOM   30   O48   MOL   6   6.550   21.130   19.239   −0.16   −0.89   −0.537   5.935       ATOM   31   H48   MOL   6   6.221   21.376   18.387   +0.07   +0.70   +0.424   5.935       ATOM   32   C42   MOL   6   7.319   23.318   18.843   −0.26   +0.16   +0.113   5.935       ATOM   33   O46   MOL   6   7.441   23.081   17.474   +0.07   −0.89   −0.537   5.935       ATOM   34   H46   MOL   6   6.587   23.222   17.084   +0.07   +0.59   +0.424   5.935       ATOM   35   C43   MOL   6   8.371   24.358   19.230   −0.26   +0.28   +0.211   5.935       ATOM   36   N51   MOL   6   8.100   25.648   18.666   −0.10   −0.66   −0.650   5.935       ATOM   37   H51   MOL   6   7.249   26.145   18.964   +0.11   +0.39   +0.440   5.935       ATOM   38   C53   MOL   6   8.914   26.243   17.758   −0.17   +0.38   +0.396   5.935       ATOM   39   O54   MOL   6   9.995   25.818   17.460   +0.15   −0.41   −0.396   5.935       ATOM   40   C55   MOL   6   8.334   27.485   17.119   −0.17   +0.00   +0.000   5.935       ATOM   41   C18   MOL   6   3.351   23.196   15.225   −0.53   +0.11   +0.113   5.935       ATOM   42   O23   MOL   6   4.456   23.035   14.331   +0.00   −0.42   −0.537   5.935       ATOM   43   H23   MOL   6   4.842   23.960   14.093   −0.23   +0.16   +0.424   5.935       ATOM   44   C14   MOL   6   2.096   22.666   14.493   −0.55   +0.11   +0.113   5.935       ATOM   45   O16   MOL   6   2.202   22.921   13.113   −0.15   −0.45   −0.537   5.935       ATOM   46   H16   MOL   6   3.120   22.600   12.773   −0.20   +0.34   +0.424   5.935       TER       ENDMDL                     MODEL   4       USER   Run = 4       USER   Cluster Rank = 7       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 7.581 A       USER       USER   Estimated Free Energy of Binding = −3.96 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +0.00 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −8.34 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −8.63 kcal/mol       USER   (2) Final Internal Energy of Ligand = +0.29 kcal/mol       USER   (3) Torsional Free Energy = +4.67 kcal/mol       USER       USER       USER   DPF = mx.dpf       USER   NEWDPF move udpg_ts.pdbq       USER   NEWDPF about −1.182000 20.257999 9.670000       USER   MEWDPF tran0 0.687993 22.244981 19.074452       USER   NEWDPF quat0 −0.185683 0.632655 0.751844 15.538127       USER   NEWDPF ndihe 15       USER   NEWDPF dihe0 16.30 169.45 −109.54 −46.75 145.39 −176.15 179.92 100.54 −132.69           −69.08 171.23 −52.40 −1.52 −174.35 −13.13       USER                                                             USER               Rank   x   y   z   vdW   Elec   q   RMS       ATOM   1   N1   MOL   7   1.511   21.800   16.546   −0.24   −0.29   −0.211   7.581       ATOM   2   C8   MOL   7   2.013   23.038   16.162   −0.51   +0.00   +0.000   7.581       ATOM   3   C6   MOL   7   1.236   24.037   15.719   −0.70   +0.00   +0.000   7.581       ATOM   4   C5   MOL   7   −0.174   23.833   15.596   −0.78   +0.55   +0.396   7.581       ATOM   5   O11   MOL   7   −1.014   24.647   15.213   −0.53   −0.64   −0.396   7.581       ATOM   6   N3   MOL   7   −0.613   22.568   15.987   −0.45   −0.59   −0.440   7.581       ATOM   7   H3   MOL   7   −1.625   22.387   15.924   +0.04   +0.56   +0.440   7.581       ATOM   8   C2   MOL   7   0.173   21.541   16.446   −0.55   +0.60   +0.396   7.581       ATOM   9   O10   MOL   7   −0.304   20.451   16.765   −0.30   −0.77   −0.396   7.581       ATOM   10   C12   MOL   7   2.409   20.749   17.047   −0.39   +0.46   +0.324   7.581       ATOM   11   O22   MOL   7   3.199   21.351   18.066   +0.03   −0.30   −0.227   7.581       ATOM   12   C20   MOL   7   4.421   20.585   18.239   −0.35   +0.15   +0.113   7.581       ATOM   13   C25   MOL   7   5.592   21.559   18.378   −0.35   +0.15   +0.113   7.581       ATOM   14   O28   MOL   7   5.547   22.449   17.279   −0.02   −0.47   −0.368   7.581       ATOM   15   P29   MOL   7   6.063   23.924   17.059   −0.48   +1.21   +1.019   7.581       ATOM   16   O30   MOL   7   5.550   24.392   15.740   +0.05   −0.36   −0.255   7.581       ATOM   17   O31   MOL   7   5.733   24.731   18.276   +0.06   −0.22   −0.255   7.581       ATOM   18   O32   MOL   7   7.604   23.532   16.931   −0.04   −0.77   −0.510   7.581       ATOM   19   P33   MOL   7   8.914   24.360   16.536   −0.40   +1.40   +1.019   7.581       ATOM   20   O35   MOL   7   8.329   25.413   15.668   +0.10   −0.38   −0.255   7.581       ATOM   21   O36   MOL   7   10.045   23.530   16.050   +0.22   −0.42   −0.255   7.581       ATOM   22   O34   MOL   7   9.447   24.974   17.937   +0.10   −0.46   −0.368   7.581       ATOM   23   C37   MOL   7   11.332   26.843   17.444   −0.11   +0.19   +0.227   7.581       ATOM   24   O39   MOL   7   11.805   26.584   18.575   +0.21   −0.20   −0.227   7.581       ATOM   25   C40   MOL   7   12.490   25.353   18.896   −0.17   +0.13   +0.113   7.581       ATOM   26   C50   MOL   7   13.172   25.642   20.221   −0.10   +0.11   +0.113   7.581       ATOM   27   O61   MOL   7   13.316   24.490   20.973   +0.15   −0.63   −0.537   7.581       ATOM   28   H61   MOL   7   13.635   24.753   21.850   +0.11   +0.45   +0.424   7.581       ATOM   29   C41   MOL   7   13.439   25.034   17.754   −0.26   +0.13   +0.113   7.581       ATOM   30   O48   MOL   7   14.044   23.777   17.933   −0.02   −0.77   −0.537   7.581       ATOM   31   H48   MOL   7   13.380   23.129   18.118   +0.06   +0.83   +0.424   7.581       ATOM   32   C42   MOL   7   12.659   24.969   16.451   −0.40   +0.13   +0.113   7.581       ATOM   33   O46   MOL   7   13.499   24.700   15.371   +0.03   −0.61   −0.537   7.581       ATOM   34   H46   MOL   7   14.354   24.485   15.722   +0.07   +0.52   +0.424   7.581       ATOM   35   C43   MOL   7   11.980   26.313   16.189   −0.25   +0.18   +0.211   7.581       ATOM   36   N51   MOL   7   11.063   26.259   15.089   −0.23   −0.53   −0.650   7.581       ATOM   37   H51   MOL   7   10.223   25.670   15.178   +0.09   +0.43   +0.440   7.581       ATOM   38   C53   MOL   7   11.250   26.949   13.936   −0.38   +0.23   +0.396   7.581       ATOM   39   O54   MOL   7   12.110   27.772   13.790   +0.02   −0.20   −0.396   7.581       ATOM   40   C55   MOL   7   10.297   26.576   12.822   −0.42   +0.00   +0.000   7.581       ATOM   41   C18   MOL   7   4.525   19.697   16.998   −0.39   +0.14   +0.113   7.581       ATOM   42   O23   MOL   7   4.112   18.367   17.322   +0.05   −0.58   −0.537   7.581       ATOM   43   H23   MOL   7   4.317   17.741   16.528   −0.07   +0.32   +0.424   7.581       ATOM   44   C14   MOL   7   3.462   20.280   16.040   −0.41   +0.14   +0.113   7.581       ATOM   45   O16   MOL   7   2.942   19.259   15.222   −0.14   −0.76   −0.537   7.581       ATOM   46   H16   MOL   7   3.135   18.343   15.652   −0.11   +0.43   +0.424   7.581       TER       ENDMDL                     MODEL   8       USER   Run = 8       USER   Cluster Rank = 8       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 6.030 A       USER       USER   Estimated Free Energy of Binding = −4.59 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +4.31e−04 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −8.23 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −9.26 kcal/mol       USER   (2) Final Internal Energy of Ligand = +1.03 kcal/mol       USER   (3) Torsional Free Energy = +4.67 kcal/mol       USER       USER       USER   DPF = mx.dpf       USER   NEWDPF move udpg_ts.pdbq       USER   NEWDPF about −1.182000 20.257999 9.670000       USER   NEWDPF tran0 −2.524830 21.682421 9.725723       USER   NEWDPF quat0 −0.593757 0.591535 0.545472 −179.267390       USER   NEWDPF ndihe 15       USER   NEWDPF dihe0 119.04 86.54 −179.91 −10.45 161.02 −165.63 135.14 34.90 −64.03           173.46 −62.67 57.63 −14.25 22.76 −179.97       USER                                                             USER               Rank   x   y   z   vdW   Elec   q   RMS       ATOM   1   N1   MOL   8   −0.938   19.505   9.614   −0.36   −0.28   −0.211   6.030       ATOM   2   C8   MOL   8   −1.812   18.470   9.922   −0.72   +0.00   +0.000   6.030       ATOM   3   C6   MOL   8   −2.148   18.144   11.180   −0.71   +0.00   +0.000   6.030       ATOM   4   C5   MOL   8   −1.567   18.861   12.272   −0.69   +0.41   +0.396   6.030       ATOM   5   O11   MOL   8   −1.775   18.686   13.472   −0.07   −0.31   −0.396   6.030       ATOM   6   N3   MOL   8   −0.690   19.880   11.897   −0.36   −0.56   −0.440   6.030       ATOM   7   H3   MOL   8   −0.262   20.426   12.657   +0.08   +0.55   +0.440   6.030       ATOM   8   C2   MOL   8   −0.345   20.223   10.615   −0.54   +0.52   +0.396   6.030       ATOM   9   O10   MOL   8   0.444   21.139   10.378   +0.21   −0.50   −0.396   6.030       ATOM   10   C12   MOL   8   −0.626   19.832   8.216   −0.61   +0.38   +0.324   6.030       ATOM   11   O22   MOL   8   0.764   19.576   8.046   −0.04   −0.34   −0.227   6.030       ATOM   12   C20   MOL   8   1.256   20.341   6.913   −0.52   +0.16   +0.113   6.030       ATOM   13   C25   MOL   8   2.605   20.957   7.289   −0.30   +0.21   +0.113   6.030       ATOM   14   O28   MOL   8   3.419   20.958   6.132   +0.06   −0.67   −0.368   6.030       ATOM   15   P29   MOL   8   4.457   21.986   5.539   −0.41   +1.25   +1.019   6.030       ATOM   16   O30   MOL   8   3.723   23.245   5.227   +0.08   −0.24   −0.255   6.030       ATOM   17   O31   MOL   8   5.635   22.061   6.461   −0.07   −0.32   −0.255   6.030       ATOM   18   O32   MOL   8   4.730   21.173   4.193   +0.10   −0.60   −0.510   6.030       ATOM   19   P33   MOL   8   5.322   19.718   3.895   −0.41   +1.58   +1.019   6.030       ATOM   20   O35   MOL   8   6.067   19.970   2.636   +0.14   −0.25   −0.255   6.030       ATOM   21   O36   MOL   8   4.325   18.620   3.970   −0.15   −0.52   −0.255   6.030       ATOM   22   O34   MOL   8   6.327   19.424   5.131   −0.21   −0.83   −0.368   6.030       ATOM   23   C37   MOL   8   8.866   19.936   4.370   −0.14   +0.21   +0.227   6.030       ATOM   24   O39   MOL   8   9.052   20.418   5.512   +0.15   −0.20   −0.227   6.030       ATOM   25   C40   MOL   8   9.113   19.625   6.719   −0.39   +0.11   +0.113   6.030       ATOM   26   C50   MOL   8   9.695   20.569   7.754   −0.44   +0.08   +0.113   6.030       ATOM   27   O61   MOL   8   9.448   20.118   9.039   +0.01   −0.26   −0.537   6.030       ATOM   28   H61   MOL   8   8.496   20.205   9.199   −0.39   −0.09   +0.424   6.030       ATOM   29   C41   MOL   8   9.965   18.401   6.430   −0.35   +0.12   +0.113   6.030       ATOM   30   O48   MOL   8   9.960   17.512   7.520   +0.01   −0.70   −0.537   6.030       ATOM   31   H48   MOL   8   9.891   18.001   8.327   +0.05   +0.55   +0.424   6.030       ATOM   32   C42   MOL   8   9.387   17.650   5.243   −0.22   +0.14   +0.113   6.030       ATOM   33   O46   MOL   8   10.155   16.528   4.930   +0.07   −0.58   −0.537   6.030       ATOM   34   H46   MOL   8   11.022   16.834   4.695   +0.11   +0.39   +0.424   6.030       ATOM   35   C43   MOL   8   9.372   18.560   4.015   −0.18   +0.20   +0.211   6.030       ATOM   36   N51   MOL   8   8.651   17.987   2.916   −0.11   −0.61   −0.650   6.030       ATOM   37   H51   MOL   8   7.969   17.241   3.111   +0.09   +0.51   +0.440   6.030       ATOM   38   C53   MOL   8   8.827   18.384   1.630   −0.11   +0.28   +0.396   6.030       ATOM   39   O54   MOL   8   9.481   19.338   1.316   +0.22   −0.24   −0.396   6.030       ATOM   40   C55   MOL   8   8.148   17.501   0.606   −0.18   +0.00   +0.000   6.030       ATOM   41   C18   MOL   8   0.179   21.389   6.628   −0.58   +0.11   +0.113   6.030       ATOM   42   O23   MOL   8   −0.607   20.978   5.506   −0.06   −0.46   −0.537   6.030       ATOM   43   H23   MOL   8   −0.747   21.780   4.873   +0.07   +0.26   +0.424   6.030       ATOM   44   C14   MOL   8   −0.737   21.320   7.872   −0.61   +0.12   +0.113   6.030       ATOM   45   O16   MOL   8   −2.059   21.645   7.512   −0.24   −0.51   −0.537   6.030       ATOM   46   H16   MOL   8   −2.254   21.293   6.564   +0.06   +0.29   +0.424   6.030       TER       ENDMDL                     MODEL   2       USER   Run = 2       USER   Cluster Rank = 9       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 6.255 A       USER       USER   Estimated Free Energy of Binding = −3.12 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +0.01 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −6.79 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −7.79 kcal/mol       USER   (2) Final Internal Energy of Ligand = +1.00 kcal/mol       USER   (3) Torsional Free Energy = +4.67 kcal/mol       USER       USER       USER   DPF = mx.dpf       USER   NEWDPF move udpg_ts.pdbq       USER   NEWDPF about −1.182000 20.257999 9.670000       USER   NEWDPF tran0 4.648066 21.814162 20.321720       USER   NEWDPF quat0 0.730047 −0.671498 0.126969 −68.129830       USER   NEWDPF ndihe 15       USER   NEWDPF dihe0 146.22 −18.60 168.63 −55.42 −87.95 76.92 159.06 −61.03           179.91 −154.80 37.43 72.09 −176.34 −24.18 16.94       USER                                                             USER               Rank   x   y   z   vdW   Elec   q   RMS       ATOM   1   N1   MOL   9   3.935   19.496   19.144   −0.21   −0.30   −0.211   6.255       ATOM   2   C8   MOL   9   4.140   19.760   17.795   −0.33   +0.00   +0.000   6.255       ATOM   3   C6   MOL   9   3.247   20.407   17.031   −0.36   +0.00   +0.000   6.255       ATOM   4   C5   MOL   9   2.005   20.826   17.601   −0.44   +0.65   +0.396   6.255       ATOM   5   O11   MOL   9   1.093   21.430   17.037   −0.07   −0.64   −0.396   6.255       ATOM   6   N3   MOL   9   1.856   20.523   18.955   −0.26   −1.00   −0.440   6.255       ATOM   7   H3   MOL   9   0.979   20.821   19.403   +0.09   +1.46   +0.440   6.255       ATOM   8   C2   MOL   9   2.765   19.867   19.745   −0.44   +0.77   +0.396   6.255       ATOM   9   O10   MOL   9   2.545   19.638   20.935   −0.46   −0.92   −0.396   6.255       ATOM   10   C12   MOL   9   4.960   18.804   19.937   −0.33   +0.44   +0.324   6.255       ATOM   11   O22   MOL   9   5.924   19.789   20.292   +0.05   −0.34   −0.227   6.255       ATOM   12   C20   MOL   9   7.186   19.136   20.599   −0.40   +0.19   +0.113   6.255       ATOM   13   C25   MOL   9   8.319   19.937   19.955   −0.13   +0.23   +0.113   6.255       ATOM   14   O28   MOL   9   8.870   20.782   20.947   −0.04   −0.74   −0.368   6.255       ATOM   15   P29   MOL   9   8.328   21.337   22.320   −0.55   +1.94   +1.019   6.255       ATOM   16   O30   MOL   9   6.956   21.871   22.084   −0.15   −0.50   −0.255   6.255       ATOM   17   O31   MOL   9   8.509   20.283   23.367   −0.16   −0.48   −0.255   6.255       ATOM   18   O32   MOL   9   9.366   22.545   22.420   −0.26   −1.01   −0.510   6.255       ATOM   19   P33   MOL   9   9.985   23.547   21.338   −0.37   +1.70   +1.019   6.255       ATOM   20   O35   MOL   9   11.409   23.125   21.348   +0.24   −0.48   −0.255   6.255       ATOM   21   O36   MOL   9   9.624   24.973   21.541   +0.14   −0.34   −0.255   6.255       ATOM   22   O34   MOL   9   9.258   23.149   19.947   −0.06   −0.74   −0.368   6.255       ATOM   23   C37   MOL   9   8.864   25.371   18.465   −0.20   +0.25   +0.227   6.255       ATOM   24   O39   MOL   9   10.040   25.700   18.747   +0.17   −0.24   −0.227   6.255       ATOM   25   C40   MOL   9   11.209   25.030   18.222   −0.26   +0.14   +0.113   6.255       ATOM   26   C50   MOL   9   12.352   25.975   18.543   −0.12   +0.11   +0.113   6.255       ATOM   27   O61   MOL   9   12.253   26.462   19.834   +0.22   −0.48   −0.537   6.255       ATOM   28   H61   MOL   9   11.320   26.675   19.994   +0.12   +0.38   +0.424   6.255       ATOM   29   C41   MOL   9   10.984   24.792   16.739   −0.38   +0.14   +0.113   6.255       ATOM   30   O48   MOL   9   12.024   24.024   16.185   −0.07   −0.81   −0.537   6.255       ATOM   31   H48   MOL   9   12.267   24.380   15.343   +0.05   +0.54   +0.424   6.255       ATOM   32   C42   MOL   9   9.699   24.005   16.542   −0.24   +0.17   +0.113   6.255       ATOM   33   O46   MOL   9   9.443   23.783   15.188   −0.39   −0.92   −0.537   6.255       ATOM   34   H46   MOL   9   9.163   24.609   14.814   +0.05   +0.59   +0.424   6.255       ATOM   35   C43   MOL   9   8.520   24.791   17.115   −0.37   +0.27   +0.211   6.255       ATOM   36   N51   MOL   9   7.312   24.021   17.150   −0.30   −0.87   −0.650   6.255       ATOM   37   H51   MOL   9   7.358   23.050   17.489   +0.06   +0.72   +0.440   6.255       ATOM   38   C53   MOL   9   6.110   24.514   16.758   −0.45   +0.49   +0.396   6.255       ATOM   39   O54   MOL   9   5.923   25.668   16.491   −0.02   −0.50   −0.396   6.255       ATOM   40   C55   MOL   9   5.014   23.476   16.653   −0.49   +0.00   +0.000   6.255       ATOM   41   C18   MOL   9   7.060   17.720   20.035   −0.43   +0.16   +0.113   6.255       ATOM   42   O23   MOL   9   6.779   16.803   21.097   −0.04   −0.60   −0.537   6.255       ATOM   43   H23   MOL   9   6.691   15.850   20.712   +0.08   +0.42   +0.424   6.255       ATOM   44   C14   MOL   9   5.793   17.788   19.150   −0.33   +0.14   +0.113   6.255       ATOM   45   O16   MOL   9   5.153   16.534   19.131   +0.09   −0.55   −0.537   6.255       ATOM   46   H16   MOL   9   4.134   16.669   19.074   +0.10   +0.45   +0.424   6.255       TER       ENDMDL                     MODEL   3       USER   Run = 3       USER   Cluster Rank = 10       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 6.976 A       USER       USER   Estimated Free Energy of Binding = −2.58 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +0.01 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −5.75 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −7.25 kcal/mol       USER   (2) Final Internal Energy of Ligand = +1.50 kcal/mol       USER   (3) Torsional Free Energy = +4.67 kcal/mol       USER       USER       USER   DPF = mx.dpf       USER   NEWDPF move udpg_ts.pdbq       USER   NEWDPF about −1.182000 20.257999 9.670000       USER   NEWDPF tran0 1.794389 24.856810 6.189465       USER   NEWDPF quat0 −0.641019 0.660766 0.390492 108.131136       USER   NEWDPF ndihe 15       USER   NEWDPF dihe0 −168.84 26.97 161.52 −61.69 164.44 −153.50 −175.69 −33.16           117.08 12.90 −159.50 122.88 −63.07 68.07 −67.91       USER                                                             USER               Rank   x   y   z   vdW   Elec   q   RMS       ATOM   1   N1   MOL   10   1.826   22.251   5.499   −0.27   −0.21   −0.211   6.976       ATOM   2   C8   MOL   10   0.906   22.196   4.459   −0.45   +0.00   +0.000   6.976       ATOM   3   C6   MOL   10   −0.419   22.114   4.656   −0.56   +0.00   +0.000   6.976       ATOM   4   C5   MOL   10   −0.929   22.045   5.990   −0.58   +0.27   +0.396   6.976       ATOM   5   O11   MOL   10   −2.109   21.972   6.333   −0.21   −0.22   −0.396   6.976       ATOM   6   N3   MOL   10   0.045   22.094   6.987   −0.38   −0.40   −0.440   6.976       ATOM   7   H3   MOL   10   −0.287   22.060   7.962   +0.05   +0.44   +0.440   6.976       ATOM   8   C2   MOL   10   1.400   22.183   6.796   −0.61   +0.42   +0.396   6.976       ATOM   9   O10   MOL   10   2.189   22.216   7.741   −0.11   −0.50   −0.396   6.976       ATOM   10   C12   MOL   10   3.264   22.365   5.222   −0.40   +0.34   +0.324   6.976       ATOM   11   O22   MOL   10   3.406   22.299   3.807   +0.13   −0.21   −0.227   6.976       ATOM   12   C20   MOL   10   4.759   21.880   3.480   −0.20   +0.10   +0.113   6.976       ATOM   13   C25   MOL   10   4.691   20.849   2.353   −0.22   +0.10   +0.113   6.976       ATOM   14   O28   MOL   10   5.979   20.284   2.204   +0.16   −0.32   −0.368   6.976       ATOM   15   P29   MOL   10   6.680   19.009   2.814   −0.28   +1.16   +1.019   6.976       ATOM   16   O30   MOL   10   5.677   18.298   3.656   −0.26   −0.55   −0.255   6.976       ATOM   17   O31   MOL   10   7.340   18.251   1.705   +0.15   −0.21   −0.255   6.976       ATOM   18   O32   MOL   10   7.691   19.818   3.746   +0.15   −0.55   −0.510   6.976       ATOM   19   P33   MOL   10   9.089   19.445   4.426   −0.15   +0.98   +1.019   6.976       ATOM   20   O35   MOL   10   9.868   19.004   3.241   +0.21   −0.20   −0.255   6.976       ATOM   21   O36   MOL   10   8.980   18.570   5.620   +0.06   −0.32   −0.255   6.976       ATOM   22   O34   MOL   10   9.647   20.848   5.013   +0.20   −0.28   −0.368   6.976       ATOM   23   C37   MOL   10   8.492   21.349   7.401   −0.36   +0.14   +0.227   6.976       ATOM   24   O39   MOL   10   9.215   20.443   7.878   −0.01   −0.15   −0.227   6.976       ATOM   25   C40   MOL   10   10.644   20.564   8.054   −0.44   +0.09   +0.113   6.976       ATOM   26   C50   MOL   10   11.005   19.404   8.964   −0.59   +0.11   +0.113   6.976       ATOM   27   O61   MOL   10   12.376   19.297   9.120   −0.15   −0.68   −0.537   6.976       ATOM   28   H61   MOL   10   12.782   20.034   8.637   +0.09   +0.45   +0.424   6.976       ATOM   29   C41   MOL   10   10.928   21.937   8.638   −0.40   +0.08   +0.113   6.976       ATOM   30   O48   MOL   10   12.312   22.180   8.713   +0.01   −0.41   −0.537   6.976       ATOM   31   H48   MOL   10   12.634   21.914   9.562   +0.05   +0.40   +0.424   6.976       ATOM   32   C42   MOL   10   10.339   23.005   7.731   −0.34   +0.07   +0.113   6.976       ATOM   33   O46   MOL   10   10.559   24.283   8.245   +0.12   −0.43   −0.537   6.976       ATOM   34   H46   MOL   10   9.906   24.435   8.916   +0.07   +0.32   +0.424   6.976       ATOM   35   C43   MOL   10   8.828   22.805   7.613   −0.32   +0.10   +0.211   6.976       ATOM   36   N51   MOL   10   8.240   23.646   6.613   −0.15   −0.38   −0.650   6.976       ATOM   37   H51   MOL   10   8.446   23.450   5.624   +0.11   +0.28   +0.440   6.976       ATOM   38   C53   MOL   10   7.424   24.689   6.911   −0.33   +0.22   +0.396   6.976       ATOM   39   O54   MOL   10   7.006   24.907   8.013   −0.05   −0.12   −0.396   6.976       ATOM   40   C55   MOL   10   7.101   25.584   5.736   −0.20   +0.00   +0.000   6.976       ATOM   41   C18   MOL   10   5.334   21.311   4.778   −0.32   +0.14   +0.113   6.976       ATOM   42   O23   MOL   10   6.201   22.275   5.383   +0.12   −0.52   −0.537   6.976       ATOM   43   H23   MOL   10   6.501   21.933   6.309   +0.09   +0.45   +0.424   6.976       ATOM   44   C14   MOL   10   4.099   21.173   5.698   −0.42   +0.18   +0.113   6.976       ATOM   45   O16   MOL   10   4.481   21.343   7.042   −0.03   −1.09   −0.537   6.976       ATOM   46   H16   MOL   10   5.195   22.083   7.105   +0.05   +0.60   +0.424   6.976       TER                    
     [0599]               TABLE 20                          CLUSTERING HISTOGRAM                                         Lowest       Mean   Num                                             Cluster   Docked       Docked   in   Histogram                                                                     Rank   Energy   Run   Energy   Clus   5   10   15   20   25   30   35                   1   −4.88   62   −4.88   1   #       2   −3.49   27   −3.49   1   #       3   −3.31   44   −3.31   1   #       4   −3.10   87   −3.10   1   #       5   −2.97   63   −2.97   1   #       6   −2.93   49   −2.93   1   #       7   −2.64   47   −2.64   1   #       8   −2.39   32   −2.39   1   #       9   −2.23   28   −2.23   1   #       10   −2.08   82   −2.08   1   #       11   −2.05   84   −2.05   1   #       12   −2.03   55   −2.03   1   #       13   −1.88   99   −1.88   1   #       14   −1.75   8   −1.75   1   #       15   −1.75   88   −1.75   1   #       16   −1.68   58   −1.68   1   #       17   −1.66   34   −1.66   1   #       18   −0.87   77   −0.87   1   #       19   −0.82   29   −0.82   1   #       20   −0.67   38   −0.67   1   #                         LOWEST ENERGY DOCKED CONFORMATION from EACH CLUSTER       Residue number will be set to the conformation&#39;s cluster rank.                             MODEL   62       USER   Run = 62       USER   Cluster Rank = 1       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 3.876 A       USER       USER   Estimated Free Energy of Binding = −1.78 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +0.05 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −4.88 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −6.76 kcal/mol       USER   (2) Final Internal Energy of Ligand = +1.88 kcal/mol       USER   (3) Torsional Free Energy = +4.98 kcal/mol       USER       USER       USER   DPF = new_oli.dpf       USER   NEWDPF move mohan_oligo.pdbq       USER   NEWDPF about 0.538000 27.870001 21.982000       USER   NEWDPF tran0 4.544220 27.873043 21.501519       USER   NEWDPF quat0 0.566684 0.230230 −0.791115 35.808387       USER   NEWDPF ndihe 16       USER   NEWDPF dihe0 −166.16 −114.38 178.16 −68.11 −15.89 −14.65 −9.73 −13.78           88.51 −27.33 −13.36 65.20 29.45 −21.54 −14.43 0.01       USER                                                             USER               Rank   x   y   z   vdW   Elec   q   RMS       ATOM   1   C5   MAN   1   5.127   22.402   17.233   −0.31   +0.11   +0.113   3.876       ATOM   2   HO4   MAN   1   6.555   22.327   19.496   +0.09   +0.43   +0.424   3.876       ATOM   3   O4   MAN   1   6.139   21.437   19.185   +0.05   −0.54   −0.537   3.876       ATOM   4   O5   MAN   1   3.885   22.914   16.698   +0.01   −0.23   −0.227   3.876       ATOM   5   HO2   MAN   1   0.974   22.288   18.411   −0.24   −0.26   +0.424   3.876       ATOM   6   O2   MAN   1   1.945   21.960   18.501   +0.07   +0.00   −0.537   3.876       ATOM   7   C2   MAN   1   2.782   23.050   18.834   −0.45   +0.07   +0.113   3.876       ATOM   8   C1   MAN   1   3.180   23.798   17.573   −0.43   +0.20   +0.227   3.876       ATOM   9   C4   MAN   1   4.886   21.688   18.574   −0.29   +0.10   +0.113   3.876       ATOM   10   O3   MAN   1   3.673   21.775   20.662   −0.09   −0.63   −0.537   3.876       ATOM   11   HO3   MAN   1   3.200   22.380   21.348   −0.04   +0.54   +0.424   3.876       ATOM   12   C3   MAN   1   4.038   22.542   19.527   −0.37   +0.11   +0.113   3.876       ATOM   13   C6   MAN   1   5.715   21.472   16.185   +0.11   +0.09   +0.113   3.876       ATOM   14   O6   MAN   1   4.839   20.388   15.903   +0.09   −0.42   −0.537   3.876       ATOM   15   H6   MAN   1   5.012   19.624   16.571   +0.10   +0.37   +0.424   3.876       ATOM   16   O3   MAN   1   3.958   24.891   17.945   +0.05   −0.22   −0.227   3.876       ATOM   17   C3   MAN   1   3.271   26.144   17.991   −0.36   +0.10   +0.113   3.876       ATOM   18   C2   MAN   1   4.273   27.235   17.628   −0.37   +0.11   +0.113   3.876       ATOM   19   O2   MAN   1   5.465   27.074   18.386   +0.15   −0.51   −0.537   3.876       ATOM   20   HO2   MAN   1   5.896   27.995   18.548   +0.11   +0.39   +0.424   3.876       ATOM   21   C1   MAN   1   3.680   28.598   17.898   −0.33   +0.19   +0.227   3.876       ATOM   22   O4   NAG   1   4.628   29.570   17.644   +0.02   −0.20   −0.227   3.876       ATOM   23   C4   NAG   1   4.533   30.798   18.376   −0.26   +0.10   +0.113   3.876       ATOM   24   C5   NAG   1   3.760   31.824   17.520   −0.28   +0.10   +0.113   3.876       ATOM   25   C6   NAG   1   2.258   31.594   17.485   −0.50   +0.13   +0.113   3.876       ATOM   26   O6   NAG   1   1.547   32.647   18.123   −0.13   −0.82   −0.537   3.876       ATOM   27   H6   NAG   1   2.089   33.521   18.050   +0.08   +0.48   +0.424   3.876       ATOM   28   O5   NAG   1   3.938   33.134   18.041   +0.06   −0.19   −0.227   3.876       ATOM   29   C1   NAG   1   5.292   33.537   18.020   −0.22   +0.10   +0.113   3.876       ATOM   30   C2   NAG   1   6.027   32.720   19.095   −0.11   +0.17   +0.211   3.876       ATOM   31   N2   NAG   1   7.414   33.113   19.205   −0.03   −0.51   −0.650   3.876       ATOM   32   HN2   NAG   1   8.087   32.825   18.482   +0.11   +0.39   +0.440   3.876       ATOM   33   C7   NAG   1   7.824   33.846   20.237   −0.02   +0.27   +0.396   3.876       ATOM   34   O7   NAG   1   7.070   34.221   21.134   +0.23   −0.25   −0.396   3.876       ATOM   35   C8   NAG   1   9.293   34.227   20.282   −0.01   +0.00   +0.000   3.876       ATOM   36   C3   NAG   1   5.957   31.248   18.706   −0.15   +0.10   +0.113   3.876       ATOM   37   O3   NAG   1   6.461   30.445   19.763   +0.21   −0.43   −0.537   3.876       ATOM   38   HO3   NAG   1   5.793   30.448   20.547   +0.12   +0.32   +0.424   3.876       ATOM   39   O5   MAN   1   3.264   28.683   19.270   +0.09   −0.18   −0.227   3.876       ATOM   40   C5   MAN   1   2.169   27.800   19.536   −0.36   +0.08   +0.113   3.876       ATOM   41   C6   MAN   1   1.521   28.224   20.861   −0.30   +0.08   +0.113   3.876       ATOM   42   O6   MAN   1   2.427   28.061   21.982   +0.13   −0.18   −0.227   3.876       ATOM   43   C1   MAN   1   2.000   28.652   23.193   −0.15   +0.18   +0.227   3.876       ATOM   44   O5   MAN   1   1.042   27.877   23.936   +0.11   −0.19   −0.227   3.876       ATOM   45   C5   MAN   1   1.570   26.707   24.611   −0.40   +0.11   +0.113   3.876       ATOM   46   C6   MAN   1   0.413   25.959   25.267   −0.57   +0.11   +0.113   3.876       ATOM   47   O6   MAN   1   −0.776   26.775   25.276   −0.03   −0.22   −0.227   3.876       ATOM   48   C1   MAN   1   −1.424   26.787   26.523   −0.54   +0.26   +0.227   3.876       ATOM   49   O5   MAN   1   −0.520   26.994   27.611   −0.12   −0.36   −0.227   3.876       ATOM   50   C5   MAN   1   0.217   28.239   27.550   −0.35   +0.11   +0.113   3.876       ATOM   51   C6   MAN   1   1.108   28.294   28.774   −0.48   +0.09   +0.113   3.876       ATOM   52   O6   MAN   1   2.061   27.241   28.767   −0.27   −0.45   −0.537   3.876       ATOM   53   H6   MAN   1   1.629   26.388   28.383   +0.01   +0.69   +0.424   3.876       ATOM   54   C4   MAN   1   −0.738   29.437   27.500   −0.21   +0.10   +0.113   3.876       ATOM   55   O4   MAN   1   0.018   30.602   27.214   +0.20   −0.38   −0.537   3.876       ATOM   56   HO4   MAN   1   −0.508   31.203   26.564   +0.12   +0.31   +0.424   3.876       ATOM   57   C3   MAN   1   −1.824   29.264   26.432   −0.26   +0.12   +0.113   3.876       ATOM   58   O3   MAN   1   −2.808   30.277   26.585   +0.13   −0.52   −0.537   3.876       ATOM   59   HO3   MAN   1   −2.983   30.726   25.674   +0.10   +0.44   +0.424   3.876       ATOM   60   C2   MAN   1   −2.490   27.887   26.527   −0.47   +0.15   +0.113   3.876       ATOM   61   O2   MAN   1   −3.269   27.805   27.712   +0.04   −0.84   −0.537   3.876       ATOM   62   HO2   MAN   1   −3.591   28.747   27.977   +0.09   +0.50   +0.424   3.876       ATOM   63   C4   MAN   1   2.673   27.115   25.593   −0.36   +0.11   +0.113   3.876       ATOM   64   O4   MAN   1   3.182   25.968   26.257   −0.01   −0.52   −0.537   3.876       ATOM   65   HO4   MAN   1   2.725   25.869   27.175   −0.24   +0.30   +0.424   3.876       ATOM   66   C3   MAN   1   3.773   27.781   24.763   −0.21   +0.11   +0.113   3.876       ATOM   67   O3   MAN   1   4.964   28.082   25.542   +0.16   −0.16   −0.227   3.876       ATOM   68   C1   BDG   1   6.229   27.728   24.980   −0.14   +0.17   +0.227   3.876       ATOM   69   C2   BDG   1   7.321   27.781   26.073   −0.17   +0.06   +0.113   3.876       ATOM   70   O22   BDG   1   8.543   27.273   25.531   +0.19   −0.07   −0.113   3.876       ATOM   71   C3   BDG   1   7.560   29.233   26.551   −0.13   +0.05   +0.113   3.876       ATOM   72   O3   BDG   1   8.657   29.271   27.430   +0.15   −0.18   −0.537   3.876       ATOM   73   HO3   BDG   1   8.752   30.195   27.728   +0.11   +0.16   +0.424   3.876       ATOM   74   C4   BDG   1   7.801   30.211   25.373   −0.03   +0.06   +0.113   3.876       ATOM   75   O4   BDG   1   7.843   31.530   25.864   +0.22   −0.28   −0.537   3.876       ATOM   76   HO4   BDG   1   8.020   32.114   25.105   +0.12   +0.23   +0.424   3.876       ATOM   77   C5   BDG   1   6.694   30.056   24.287   −0.02   +0.07   +0.113   3.876       ATOM   78   C6   BDG   1   6.973   30.868   22.990   +0.00   +0.07   +0.113   3.876       ATOM   79   O6   BDG   1   6.930   32.258   23.234   +0.24   −0.33   −0.537   3.876       ATOM   80   H6   BDG   1   7.101   32.690   22.395   +0.12   +0.26   +0.424   3.876       ATOM   81   O   BDG   1   6.554   28.663   23.911   +0.22   −0.16   −0.227   3.876       ATOM   82   C2   MAN   1   3.210   29.032   24.073   −0.09   +0.09   +0.113   3.876       ATOM   83   O2   MAN   1   2.800   29.973   25.055   +0.22   −0.37   −0.537   3.876       ATOM   84   HO2   MAN   1   2.657   30.893   24.614   +0.12   +0.28   +0.424   3.876       ATOM   85   C4   MAN   1   2.652   26.350   19.396   −0.39   +0.07   +0.113   3.876       ATOM   86   O4   MAN   1   1.555   25.464   19.565   +0.33   −0.12   −0.537   3.876       ATOM   87   HO4   MAN   1   0.705   26.006   19.778   −0.08   +0.12   +0.424   3.876       TER       ENDMDL                     MODEL   27       USER   Run = 27       USER   Cluster Rank = 2       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 3.931 A       USER       USER   Estimated Free Energy of Binding = −1.62 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +0.06 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −3.49 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −6.60 kcal/mol       USER   (2) Final Internal Energy of Ligand = +3.11 kcal/mol       USER   (3) Torsional Free Energy = +4.98 kcal/mol       USER       USER       USER   DPF = new_oli.dpf       USER   NEWDPF move mohan_oligo.pdbq       USER   NEWDPF about 0.538000 27.870001 21.982000       USER   NEWDPF tran0 1.694189 32.372144 19.337776       USER   NEWDPF quat0 0.714653 −0.681071 −0.159419 −108.396039       USER   NEWDPF ndihe 16       USER   NEWDPF dihe0 167.89 69.65 140.96 −36.25 57.89 42.00 −34.82 2.36 36.25 −118.50           140.55 0.05 79.72 −39.12 32.62 −69.59       USER                                                             USER               Rank   x   y   z   vdW   Elec   q   RMS       ATOM   1   C5   MAN   2   6.438   27.291   19.756   −0.07   +0.10   +0.113   3.931       ATOM   2   HO4   MAN   2   6.774   29.102   17.813   +0.10   +0.41   +0.424   3.931       ATOM   3   O4   MAN   2   7.629   28.766   18.282   +0.19   −0.50   −0.537   3.931       ATOM   4   O5   MAN   2   5.915   27.158   21.099   +0.20   −0.22   −0.227   3.931       ATOM   5   HO2   MAN   2   6.934   29.405   23.489   +0.12   +0.29   +0.424   3.931       ATOM   6   O2   MAN   2   7.222   29.205   22.521   +0.23   −0.38   −0.537   3.931       ATOM   7   C2   MAN   2   6.152   29.492   21.642   −0.02   +0.09   +0.113   3.931       ATOM   8   C1   MAN   2   5.208   28.305   21.576   −0.08   +0.20   +0.227   3.931       ATOM   9   C4   MAN   2   7.353   28.522   19.650   −0.04   +0.09   +0.113   3.931       ATOM   10   O3   MAN   2   7.637   30.829   20.312   +0.23   −0.40   −0.537   3.931       ATOM   11   HO3   MAN   2   7.165   31.695   20.609   +0.12   +0.30   +0.424   3.931       ATOM   12   C3   MAN   2   6.693   29.773   20.248   −0.04   +0.09   +0.113   3.931       ATOM   13   C6   MAN   2   7.171   26.001   19.433   −0.09   +0.11   +0.113   3.931       ATOM   14   O6   MAN   2   6.659   25.393   18.253   +0.17   −0.55   −0.537   3.931       ATOM   15   H6   MAN   2   6.192   24.509   18.498   +0.11   +0.44   +0.424   3.931       ATOM   16   O3   MAN   2   4.143   28.643   20.745   +0.19   −0.19   −0.227   3.931       ATOM   17   C3   MAN   2   3.041   27.732   20.758   −0.23   +0.09   +0.113   3.931       ATOM   18   C2   MAN   2   3.140   26.867   19.506   −0.33   +0.09   +0.113   3.931       ATOM   19   O2   MAN   2   3.342   27.688   18.363   +0.04   −0.43   −0.537   3.931       ATOM   20   HO2   MAN   2   2.917   27.239   17.539   +0.08   +0.35   +0.424   3.931       ATOM   21   C1   MAN   2   1.877   26.056   19.332   −0.36   +0.11   +0.227   3.931       ATOM   22   O4   NAG   2   1.948   25.344   18.151   +0.05   −0.18   −0.227   3.931       ATOM   23   C4   NAG   2   1.940   23.913   18.238   −0.58   +0.06   +0.113   3.931       ATOM   24   C5   NAG   2   3.353   23.435   18.630   −0.38   +0.09   +0.113   3.931       ATOM   25   C6   NAG   2   3.691   23.637   20.098   −0.32   +0.12   +0.113   3.931       ATOM   26   O6   NAG   2   3.850   22.400   20.780   −0.13   −0.70   −0.537   3.931       ATOM   27   H6   NAG   2   4.172   21.681   20.116   +0.09   +0.46   +0.424   3.931       ATOM   28   O5   NAG   2   3.485   22.040   18.393   +0.07   −0.16   −0.227   3.931       ATOM   29   C1   NAG   2   3.318   21.712   17.029   −0.35   +0.08   +0.113   3.931       ATOM   30   C2   NAG   2   1.829   21.901   16.695   −0.40   +0.08   +0.211   3.931       ATOM   31   N2   NAG   2   1.537   21.518   15.332   −0.31   −0.48   −0.650   3.931       ATOM   32   HN2   NAG   2   2.176   21.794   14.574   +0.08   +0.44   +0.440   3.931       ATOM   33   C7   NAG   2   0.446   20.808   15.052   −0.60   +0.29   +0.396   3.931       ATOM   34   O7   NAG   2   −0.356   20.447   15.912   +0.02   −0.13   −0.396   3.931       ATOM   35   C8   NAG   2   0.210   20.437   13.599   −0.44   +0.00   +0.000   3.931       ATOM   36   C3   NAG   2   1.480   23.373   16.883   −0.61   +0.07   +0.113   3.931       ATOM   37   O3   NAG   2   0.077   23.555   16.765   −0.19   −0.33   −0.537   3.931       ATOM   38   HO3   NAG   2   −0.392   23.160   17.592   −0.29   −0.13   +0.424   3.931       ATOM   39   O5   MAN   2   0.740   26.932   19.295   +0.24   −0.12   −0.227   3.931       ATOM   40   C5   MAN   2   0.536   27.573   20.559   −0.43   +0.06   +0.113   3.931       ATOM   41   C6   MAN   2   −0.884   28.153   20.580   −0.46   +0.09   +0.113   3.931       ATOM   42   O6   MAN   2   −0.955   29.436   19.906   +0.03   −0.20   −0.227   3.931       ATOM   43   C1   MAN   2   −1.789   30.395   20.524   −0.31   +0.24   +0.227   3.931       ATOM   44   O5   MAN   2   −2.159   30.089   21.880   +0.04   −0.32   −0.227   3.931       ATOM   45   C5   MAN   2   −1.111   30.259   22.869   −0.16   +0.12   +0.113   3.931       ATOM   46   C6   MAN   2   −1.644   29.806   24.225   −0.19   +0.14   +0.113   3.931       ATOM   47   O6   MAN   2   −0.622   29.106   24.962   +0.16   −0.21   −0.227   3.931       ATOM   48   C1   MAN   2   −1.019   28.771   26.268   −0.25   +0.22   +0.227   3.931       ATOM   49   O5   MAN   2   −1.367   27.390   26.401   −0.02   −0.26   −0.227   3.931       ATOM   50   C5   MAN   2   −0.300   26.468   26.076   −0.58   +0.12   +0.113   3.931       ATOM   51   C6   MAN   2   −0.839   25.067   26.279   −0.68   +0.11   +0.113   3.931       ATOM   52   O6   MAN   2   −2.251   25.030   26.130   −0.31   −0.33   −0.537   3.931       ATOM   53   H6   MAN   2   −2.661   25.888   26.525   −0.19   +0.35   +0.424   3.931       ATOM   54   C4   MAN   2   0.931   26.726   26.952   −0.41   +0.14   +0.113   3.931       ATOM   55   O4   MAN   2   2.011   25.960   26.447   −0.09   −0.58   −0.537   3.931       ATOM   56   HO4   MAN   2   2.879   26.513   26.498   +0.04   +0.36   +0.424   3.931       ATOM   57   C3   MAN   2   1.325   28.208   26.970   −0.29   +0.10   +0.113   3.931       ATOM   58   O3   MAN   2   2.311   28.426   27.969   +0.05   −0.35   −0.537   3.931       ATOM   59   HO3   MAN   2   3.099   28.954   27.565   +0.10   +0.24   +0.424   3.931       ATOM   60   C2   MAN   2   0.115   29.108   27.242   −0.22   +0.09   +0.113   3.931       ATOM   61   O2   MAN   2   −0.327   28.936   28.580   +0.05   −0.47   −0.537   3.931       ATOM   62   HO2   MAN   2   0.468   28.652   29.171   +0.08   +0.32   +0.424   3.931       ATOM   63   C4   MAN   2   −0.605   31.705   22.860   −0.07   +0.10   +0.113   3.931       ATOM   64   O4   MAN   2   0.416   31.869   23.834   +0.23   −0.39   −0.537   3.931       ATOM   65   HO4   MAN   2   0.010   32.264   24.695   +0.12   +0.30   +0.424   3.931       ATOM   66   C3   MAN   2   −0.047   31.964   21.458   −0.10   +0.10   +0.113   3.931       ATOM   67   O3   MAN   2   0.617   33.253   21.344   +0.20   −0.17   −0.227   3.931       ATOM   68   C1   BDG   2   2.041   33.255   21.228   −0.07   +0.16   +0.227   3.931       ATOM   69   C2   BDG   2   2.681   33.365   22.631   −0.01   +0.07   +0.113   3.931       ATOM   70   O22   BDG   2   4.097   33.206   22.507   +0.23   −0.07   −0.113   3.931       ATOM   71   C3   BDG   2   2.394   34.746   23.267   −0.01   +0.06   +0.113   3.931       ATOM   72   O3   BDG   2   3.110   34.875   24.470   +0.24   −0.30   −0.537   3.931       ATOM   73   HO3   BDG   2   2.877   35.743   24.849   +0.12   +0.22   +0.424   3.931       ATOM   74   C4   BDG   2   2.751   35.920   22.318   −0.02   +0.06   +0.113   3.931       ATOM   75   O4   BDG   2   2.311   37.129   22.889   +0.23   −0.27   −0.537   3.931       ATOM   76   HO4   BDG   2   2.573   37.845   22.282   +0.12   +0.20   +0.424   3.931       ATOM   77   C5   BDG   2   2.120   35.706   20.910   −0.10   +0.06   +0.113   3.931       ATOM   78   C6   BDG   2   2.591   36.745   19.851   −0.17   +0.05   +0.113   3.931       ATOM   79   O6   BDG   2   2.135   38.043   20.166   +0.16   −0.20   −0.537   3.931       ATOM   80   H6   BDG   2   2.453   38.622   19.471   +0.10   +0.16   +0.424   3.931       ATOM   81   O   BDG   2   2.451   34.387   20.407   +0.18   −0.15   −0.227   3.931       ATOM   82   C2   MAN   2   −1.169   31.806   20.421   −0.22   +0.12   +0.113   3.931       ATOM   83   O2   MAN   2   −2.176   32.780   20.658   +0.16   −0.52   −0.537   3.931       ATOM   84   HO2   MAN   2   −2.795   32.843   19.837   +0.10   +0.44   +0.424   3.931       ATOM   85   C4   MAN   2   1.711   28.521   20.832   −0.26   +0.08   +0.113   3.931       ATOM   86   O4   MAN   2   1.570   29.094   22.124   +0.17   −0.41   −0.537   3.931       ATOM   87   HO4   MAN   2   0.694   28.763   22.553   +0.11   +0.33   +0.424   3.931       TER       ENDMDL                     MODEL   44       USER   Run = 44       USER   Cluster Rank = 3       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 3.305 A       USER       USER   Estimated Free Energy of Binding = −1.02 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +0.18 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −3.31 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −6.00 kcal/mol       USER   (2) Final Internal Energy of Ligand = +2.69 kcal/mol       USER   (3) Torsional Free Energy = +4.98 kcal/mol       USER       USER       USER   DPF = new_oli.dpf       USER   NEWDPF move mohan_oligo.pdbq       USER   NEWDPF about 0.538000 27.870001 21.982000       USER   NEWDPF tran 0 0.307770 24.956877 25.547332       USER   NEWDPF quat 0 −0.005335 0.366988 −0.930211 −175.317889       USER   NEWDPF ndihe 16       USER   NEWDPF dihe 0 21.44 9.17 89.87 −13.53 −29.04 110.30 −8.62 −48.09 −20.19 −52.05           81.95 75.07 136.16 180.00 63.07 −43.38       USER                                                             USER               Rank   x   y   z   vdW   Elec   q   RMS       ATOM   1   C5   MAN   3   −3.045   30.539   28.016   −0.17   +0.10   +0.113   3.305       ATOM   2   HO4   MAN   3   −3.972   28.142   28.767   +0.04   +0.54   +0.424   3.305       ATOM   3   O4   MAN   3   −3.986   28.884   29.481   +0.01   −0.55   −0.537   3.305       ATOM   4   O5   MAN   3   −1.817   31.213   27.657   +0.20   −0.17   −0.227   3.305       ATOM   5   HO2   MAN   3   0.893   30.916   29.747   +0.09   +0.18   +0.424   3.305       ATOM   6   O2   MAN   3   −0.098   30.646   29.812   +0.08   −0.26   −0.537   3.305       ATOM   7   C2   MAN   3   −0.387   29.671   28.829   −0.30   +0.08   +0.113   3.305       ATOM   8   C1   MAN   3   −0.688   30.349   27.505   −0.12   +0.17   +0.227   3.305       ATOM   9   C4   MAN   3   −2.860   29.727   29.309   −0.30   +0.10   +0.113   3.305       ATOM   10   O3   MAN   3   −1.357   28.282   30.530   −0.08   −0.51   −0.537   3.305       ATOM   11   HO3   MAN   3   −0.577   27.612   30.464   +0.00   +0.45   +0.424   3.305       ATOM   12   C3   MAN   3   −1.598   28.854   29.256   −0.44   +0.12   +0.113   3.305       ATOM   13   C6   MAN   3   −4.116   31.607   28.157   −0.10   +0.09   +0.113   3.305       ATOM   14   O6   MAN   3   −4.351   32.274   26.923   +0.19   −0.43   −0.537   3.305       ATOM   15   H6   MAN   3   −5.204   31.899   26.487   +0.11   +0.38   +0.424   3.305       ATOM   16   O3   MAN   3   −0.915   29.359   26.553   +0.16   −0.21   −0.227   3.305       ATOM   17   C3   MAN   3   −0.420   29.644   25.242   −0.13   +0.10   +0.113   3.305       ATOM   18   C2   MAN   3   −1.297   30.738   24.643   −0.12   +0.11   +0.113   3.305       ATOM   19   O2   MAN   3   −2.669   30.405   24.804   +0.11   −0.67   −0.537   3.305       ATOM   20   HO2   MAN   3   −3.213   30.802   24.024   +0.10   +0.62   +0.424   3.305       ATOM   21   C1   MAN   3   −0.985   30.910   23.175   −0.12   +0.22   +0.227   3.305       ATOM   22   O4   NAG   3   −1.844   31.845   22.630   +0.18   −0.23   −0.227   3.305       ATOM   23   C4   NAG   3   −1.752   32.089   21.221   −0.15   +0.11   +0.113   3.305       ATOM   24   C5   NAG   3   −1.646   33.612   20.990   −0.14   +0.09   +0.113   3.305       ATOM   25   C6   NAG   3   −0.275   34.191   21.298   −0.11   +0.07   +0.113   3.305       ATOM   26   O6   NAG   3   0.367   34.682   20.128   +0.09   −0.30   −0.537   3.305       ATOM   27   H6   NAG   3   −0.345   34.982   19.446   −0.18   +0.07   +0.424   3.305       ATOM   28   O5   NAG   3   −1.899   33.923   19.627   +0.06   −0.19   −0.227   3.305       ATOM   29   C1   NAG   3   −3.202   33.549   19.227   −0.25   +0.11   +0.113   3.305       ATOM   30   C2   NAG   3   −3.234   32.013   19.162   −0.31   +0.25   +0.211   3.305       ATOM   31   N2   NAG   3   −4.511   31.529   18.688   −0.19   −0.74   −0.650   3.305       ATOM   32   HN2   NAG   3   −5.341   32.136   18.738   +0.11   +0.47   +0.440   3.305       ATOM   33   C7   NAG   3   −4.620   30.301   18.185   −0.53   +0.43   +0.396   3.305       ATOM   34   O7   NAG   3   −3.667   29.527   18.098   −0.09   −0.43   −0.396   3.305       ATOM   35   C8   NAG   3   −5.990   29.864   17.700   −0.61   +0.00   +0.000   3.305       ATOM   36   C3   NAG   3   −2.987   31.470   20.564   −0.23   +0.13   +0.113   3.305       ATOM   37   O3   NAG   3   −2.825   30.061   20.514   +0.06   −0.66   −0.537   3.305       ATOM   38   HO3   NAG   3   −1.920   29.833   20.079   +0.09   +0.44   +0.424   3.305       ATOM   39   O5   MAN   3   −1.147   29.657   22.494   +0.06   −0.25   −0.227   3.305       ATOM   40   C5   MAN   3   −0.166   28.705   22.919   −0.24   +0.10   +0.113   3.305       ATOM   41   C6   MAN   3   −0.129   27.563   21.894   −0.37   +0.07   +0.113   3.305       ATOM   42   O6   MAN   3   1.230   27.160   21.584   +0.12   −0.10   −0.227   3.305       ATOM   43   C1   MAN   3   1.875   27.930   20.590   −0.32   +0.15   +0.227   3.305       ATOM   44   O5   MAN   3   2.609   29.063   21.087   +0.17   −0.17   −0.227   3.305       ATOM   45   C5   MAN   3   3.857   28.755   21.759   −0.10   +0.09   +0.113   3.305       ATOM   46   C6   MAN   3   4.452   30.053   22.298   −0.03   +0.08   +0.113   3.305       ATOM   47   O6   MAN   3   3.852   30.399   23.562   +0.23   −0.16   −0.227   3.305       ATOM   48   C1   MAN   3   4.777   30.434   24.618   −0.03   +0.14   +0.227   3.305       ATOM   49   O5   MAN   3   4.218   30.963   25.823   +0.22   −0.13   −0.227   3.305       ATOM   50   C5   MAN   3   3.083   30.224   26.333   −0.10   +0.07   +0.113   3.305       ATOM   51   C6   MAN   3   2.631   30.913   27.604   −0.15   +0.06   +0.113   3.305       ATOM   52   O6   MAN   3   3.697   31.631   28.210   +0.15   −0.25   −0.537   3.305       ATOM   53   H6   MAN   3   4.574   31.101   28.099   +0.09   +0.19   +0.424   3.305       ATOM   54   C4   MAN   3   3.455   28.760   26.594   −0.21   +0.07   +0.113   3.305       ATOM   55   O4   MAN   3   2.268   28.036   26.871   +0.10   −0.41   −0.537   3.305       ATOM   56   HO4   MAN   3   2.317   27.111   26.421   +0.09   +0.37   +0.424   3.305       ATOM   57   C3   MAN   3   4.169   28.125   25.395   −0.18   +0.09   +0.113   3.305       ATOM   58   O3   MAN   3   4.696   26.860   25.769   +0.01   −0.48   −0.537   3.305       ATOM   59   HO3   MAN   3   4.417   26.152   25.074   +0.08   +0.68   +0.424   3.305       ATOM   60   C2   MAN   3   5.302   29.017   24.877   −0.08   +0.08   +0.113   3.305       ATOM   61   O2   MAN   3   6.360   29.056   25.823   +0.19   −0.30   −0.537   3.305       ATOM   62   HO2   MAN   3   6.365   28.182   26.370   +0.11   +0.21   +0.424   3.305       ATOM   63   C4   MAN   3   4.794   27.996   20.814   −0.11   +0.10   +0.113   3.305       ATOM   64   O4   MAN   3   6.017   27.703   21.474   +0.21   −0.48   −0.537   3.305       ATOM   65   HO4   MAN   3   6.722   28.412   21.225   +0.12   +0.34   +0.424   3.305       ATOM   66   C3   MAN   3   4.074   26.701   20.432   −0.22   +0.11   +0.113   3.305       ATOM   67   O3   MAN   3   4.910   25.796   19.659   +0.14   −0.23   −0.227   3.305       ATOM   68   C1   BDG   3   4.909   24.416   20.027   −0.24   +0.28   +0.227   3.305       ATOM   69   C2   BDG   3   5.880   23.629   19.117   −0.22   +0.12   +0.113   3.305       ATOM   70   O22   BDG   3   5.984   22.288   19.601   +0.07   −0.12   −0.113   3.305       ATOM   71   C3   BDG   3   5.365   23.588   17.658   −0.29   +0.12   +0.113   3.305       ATOM   72   O3   BDG   3   6.183   22.744   16.888   +0.04   −0.58   −0.537   3.305       ATOM   73   HO3   BDG   3   5.842   22.772   15.974   −0.22   +0.48   +0.424   3.305       ATOM   74   C4   BDG   3   3.891   23.115   17.565   −0.35   +0.10   +0.113   3.305       ATOM   75   O4   BDG   3   3.439   23.262   16.240   +0.05   −0.63   −0.537   3.305       ATOM   76   HO4   BDG   3   2.522   22.933   16.211   +0.08   +0.39   +0.424   3.305       ATOM   77   C5   BDG   3   2.988   23.912   18.553   −0.43   +0.08   +0.113   3.305       ATOM   78   C6   BDG   3   1.535   23.365   18.653   −0.58   +0.03   +0.113   3.305       ATOM   79   O6   BDG   3   0.837   23.536   17.438   −0.17   −0.23   −0.537   3.305       ATOM   80   H6   BDG   3   −0.045   23.187   17.577   −0.28   −0.07   +0.424   3.305       ATOM   81   O   BDG   3   3.559   23.886   19.886   −0.02   −0.21   −0.227   3.305       ATOM   82   C2   MAN   3   2.766   27.037   19.699   −0.35   +0.08   +0.113   3.305       ATOM   83   O2   MAN   3   3.062   27.724   18.491   +0.03   −0.42   −0.537   3.305       ATOM   84   HO2   MAN   3   2.228   27.732   17.886   +0.15   +0.27   +0.424   3.305       ATOM   85   C4   MAN   3   −0.420   28.350   24.391   −0.26   +0.11   +0.113   3.305       ATOM   86   O4   MAN   3   0.601   27.478   24.853   +0.08   −0.47   −0.537   3.305       ATOM   87   HO4   MAN   3   1.246   27.263   24.079   +0.09   +0.37   +0.424   3.305       TER       ENDMDL                     MODEL   87       USER   Run = 87       USER   Cluster Rank = 4       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 4.101 A       USER       USER   Estimated Free Energy of Binding = −3.61 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +0.00 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −3.10 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −8.59 kcal/mol       USER   (2) Final Internal Energy of Ligand = +5.49 kcal/mol       USER   (3) Torsional Free Energy = +4.98 kcal/mol       USER       USER       USER   DPF = new_oli.dpf       USER   NEWDPF move mohan_oligo.pdbq       USER   NEWDPF about 0.538000 27.870001 21.982000       USER   NEWDPF tran 0 3.844980 31.727590 24.726726       USER   NEWDPF quat 0 0.766579 −0.628720 −0.130648 −47.615333       USER   NEWDPF ndihe 16       USER   NEWDPF dihe 0 −64.60 −42.96 −18.43 −41.54 −4.93 74.07 161.30 −85.42           125.74 179.85 39.40 17.85 −4.84 102.66 14.76 −54.09       USER                                                             USER               Rank   x   y   z   vdW   Elec   q   RMS       ATOM   1   C5   MAN   4   7.724   25.951   24.456   −0.21   +0.08   +0.113   4.101       ATOM   2   HO4   MAN   4   9.019   28.259   24.859   +0.12   +0.25   +0.424   4.101       ATOM   3   O4   MAN   4   9.369   27.438   25.376   +0.20   −0.32   −0.537   4.101       ATOM   4   O5   MAN   4   6.458   25.304   24.725   −0.03   −0.23   −0.227   4.101       ATOM   5   HO2   MAN   4   5.259   25.314   27.944   −0.12   +0.03   +0.424   4.101       ATOM   6   O2   MAN   4   6.149   25.590   27.508   −0.29   −0.32   −0.537   4.101       ATOM   7   C2   MAN   4   5.928   26.676   26.630   −0.39   +0.06   +0.113   4.101       ATOM   8   C1   MAN   4   5.459   26.161   25.281   −0.32   +0.25   +0.227   4.101       ATOM   9   C4   MAN   4   8.281   26.604   25.732   −0.20   +0.07   +0.113   4.101       ATOM   10   O3   MAN   4   7.709   27.874   27.706   +0.13   −0.04   −0.537   4.101       ATOM   11   HO3   MAN   4   7.042   28.535   28.131   −0.19   −0.08   +0.424   4.101       ATOM   12   C3   MAN   4   7.221   27.457   26.442   −0.23   +0.06   +0.113   4.101       ATOM   13   C6   MAN   4   8.658   24.890   23.899   −0.24   +0.08   +0.113   4.101       ATOM   14   O6   MAN   4   7.957   23.695   23.580   +0.03   −0.34   −0.537   4.101       ATOM   15   H6   MAN   4   6.946   23.885   23.559   +0.03   +0.39   +0.424   4.101       ATOM   16   O3   MAN   4   5.202   27.258   24.464   +0.04   −0.24   −0.227   4.101       ATOM   17   C3   MAN   4   4.243   27.038   23.427   +0.27   +0.17   +0.113   4.101       ATOM   18   C2   MAN   4   4.941   27.278   22.092   −0.14   +0.13   +0.113   4.101       ATOM   19   O2   MAN   4   5.648   28.511   22.127   +0.22   −0.45   −0.537   4.101       ATOM   20   HO2   MAN   4   5.674   28.919   21.181   +0.12   +0.34   +0.424   4.101       ATOM   21   C1   MAN   4   3.927   27.306   20.972   −0.19   +0.21   +0.227   4.101       ATOM   22   O4   NAG   4   4.565   27.607   19.784   +0.17   −0.20   −0.227   4.101       ATOM   23   C4   NAG   4   5.663   26.774   19.390   −0.13   +0.11   +0.113   4.101       ATOM   24   C5   NAG   4   6.420   27.469   18.239   −0.15   +0.11   +0.113   4.101       ATOM   25   C6   NAG   4   7.303   28.623   18.685   −0.09   +0.10   +0.113   4.101       ATOM   26   O6   NAG   4   8.682   28.342   18.481   +0.21   −0.48   −0.537   4.101       ATOM   27   H6   NAG   4   8.787   27.692   17.689   +0.11   +0.41   +0.424   4.101       ATOM   28   O5   NAG   4   7.286   26.548   17.592   +0.17   −0.23   −0.227   4.101       ATOM   29   C1   NAG   4   6.582   25.469   17.012   −0.29   +0.14   +0.113   4.101       ATOM   30   C2   NAG   4   6.067   24.590   18.163   −0.21   +0.22   +0.211   4.101       ATOM   31   N2   NAG   4   5.391   23.411   17.671   −0.17   −0.70   −0.650   4.101       ATOM   32   HN2   NAG   4   4.679   23.499   16.932   +0.08   +0.53   +0.440   4.101       ATOM   33   C7   NAG   4   5.684   22.211   18.167   −0.29   +0.38   +0.396   4.101       ATOM   34   O7   NAG   4   6.524   22.039   19.049   +0.05   −0.39   −0.396   4.101       ATOM   35   C8   NAG   4   4.939   21.019   17.595   −0.29   +0.00   +0.000   4.101       ATOM   36   C3   NAG   4   5.089   25.413   18.993   −0.20   +0.11   +0.113   4.101       ATOM   37   O3   NAG   4   4.735   24.701   20.169   −0.02   −0.68   −0.537   4.101       ATOM   38   HO3   NAG   4   5.536   24.683   20.815   +0.10   +0.62   +0.424   4.101       ATOM   39   O5   MAN   4   2.929   28.301   21.245   +0.15   −0.18   −0.227   4.101       ATOM   40   C5   MAN   4   2.138   27.943   22.383   −0.23   +0.09   +0.113   4.101       ATOM   41   C6   MAN   4   0.868   28.805   22.374   −0.19   +0.09   +0.113   4.101       ATOM   42   C6   MAN   4   0.084   28.601   21.170   +0.06   −0.17   −0.227   4.101       ATOM   43   C1   MAN   4   −1.305   28.441   21.375   −0.43   +0.21   +0.227   4.101       ATOM   44   O5   MAN   4   −1.842   29.191   22.479   −0.18   −0.34   −0.227   4.101       ATOM   45   C5   MAN   4   −1.966   30.620   22.264   −0.10   +0.14   +0.113   4.101       ATOM   46   C6   MAN   4   −2.460   31.265   23.556   −0.01   +0.14   +0.113   4.101       ATOM   47   O6   MAN   4   −1.821   30.663   24.699   +0.14   −0.24   −0.227   4.101       ATOM   48   C1   MAN   4   −2.593   29.647   25.287   −0.19   +0.29   +0.227   4.101       ATOM   49   O5   MAN   4   −1.824   28.484   25.603   +0.02   −0.27   −0.227   4.101       ATOM   50   C5   MAN   4   −0.733   28.718   26.524   −0.25   +0.11   +0.113   4.101       ATOM   51   C6   MAN   4   −0.041   27.389   26.750   −0.42   +0.13   +0.113   4.101       ATOM   52   O6   MAN   4   0.201   27.160   28.130   −0.19   −0.94   −0.537   4.101       ATOM   53   H6   MAN   4   0.455   28.048   28.587   +0.08   +0.44   +0.424   4.101       ATOM   54   C4   MAN   4   −1.246   29.311   27.841   −0.26   +0.10   +0.113   4.101       ATOM   55   O4   MAN   4   −0.132   29.729   28.611   +0.12   −0.38   −0.537   4.101       ATOM   56   HO4   MAN   4   −0.351   30.620   29.078   +0.11   +0.25   +0.424   4.101       ATOM   57   C3   MAN   4   −2.180   30.505   27.610   −0.14   +0.09   +0.113   4.101       ATOM   58   O3   MAN   4   −2.806   30.863   28.833   +0.18   −0.41   −0.537   4.101       ATOM   59   HO3   MAN   4   −2.708   31.878   28.986   +0.11   +0.28   +0.424   4.101       ATOM   60   C2   MAN   4   −3.251   30.187   26.562   −0.24   +0.11   +0.113   4.101       ATOM   61   O2   MAN   4   −4.166   29.232   27.077   +0.02   −0.61   −0.537   4.101       ATOM   62   HO2   MAN   4   −4.209   29.317   28.104   +0.10   +0.44   +0.424   4.101       ATOM   63   C4   MAN   4   −2.866   30.897   21.056   −0.16   +0.15   +0.113   4.101       ATOM   64   O4   MAN   4   −2.991   32.297   20.853   +0.15   −0.58   −0.537   4.101       ATOM   65   HO4   MAN   4   −3.865   32.632   21.286   +0.11   +0.48   +0.424   4.101       ATOM   66   C3   MAN   4   −2.190   30.244   19.848   −0.37   +0.12   +0.113   4.101       ATOM   67   O3   MAN   4   −2.853   30.559   18.592   −0.01   −0.28   −0.227   4.101       ATOM   68   C1   BDG   4   −4.246   30.262   18.486   −0.51   +0.25   +0.227   4.101       ATOM   69   C2   BDG   4   −4.625   30.044   17.003   −0.57   +0.12   +0.113   4.101       ATOM   70   O22   BDG   4   −5.980   29.595   16.933   −0.32   −0.16   −0.113   4.101       ATOM   71   C3   BDG   4   −4.500   31.360   16.198   −0.63   +0.14   +0.113   4.101       ATOM   72   O3   BDG   4   −4.993   31.171   14.896   −0.27   −0.60   −0.537   4.101       ATOM   73   HO3   BDG   4   −4.867   32.012   14.418   −0.15   +0.44   +0.424   4.101       ATOM   74   C4   BDG   4   −5.249   32.539   16.873   −0.44   +0.13   +0.113   4.101       ATOM   75   O4   BDG   4   −4.955   33.731   16.184   −0.06   −0.63   −0.537   4.101       ATOM   76   HO4   BDG   4   −5.460   34.444   16.616   +0.08   +0.40   +0.424   4.101       ATOM   77   C5   BDG   4   −4.860   32.655   18.377   −0.27   +0.12   +0.113   4.101       ATOM   78   C6   BDG   4   −5.711   33.693   19.165   −0.13   +0.10   +0.113   4.101       ATOM   79   O6   BDG   4   −5.468   35.007   18.712   +0.16   −0.39   −0.537   4.101       ATOM   80   H6   BDG   4   −6.015   35.587   19.244   +0.11   +0.28   +0.424   4.101       ATOM   81   O   BDG   4   −5.013   31.372   19.035   +0.10   −0.26   −0.227   4.101       ATOM   82   C2   MAN   4   −2.087   28.729   20.075   −0.41   +0.11   +0.113   4.101       ATOM   83   O2   MAN   4   −3.390   28.172   20.176   −0.16   −0.51   −0.537   4.101       ATOM   84   HO2   MAN   4   −3.336   27.148   20.080   −0.04   +0.29   +0.424   4.101       ATOM   85   C4   MAN   4   3.024   27.970   23.635   −0.19   +0.11   +0.113   4.101       ATOM   86   O4   MAN   4   2.275   27.527   24.758   +0.09   −0.51   −0.537   4.101       ATOM   87   HO4   MAN   4   1.306   27.330   24.469   +0.10   +0.38   +0.424   4.101       TER       ENDMDL                     MODEL   63       USER   Run = 63       USER   Cluster Rank = 5       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 3.770 A       USER       USER   Estimated Free Energy of Binding = −1.15 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +0.14 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −2.97 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −6.13 kcal/mol       USER   (2) Final Internal Energy of Ligand = +3.16 kcal/mol       USER   (3) Torsional Free Energy = +4.98 kcal/mol       USER       USER       USER   DPF = new_oli.dpf       USER   NEWDPF move mohan_oligo.pdbq       USER   NEWDPF about 0.538000 27.870001 21.982000       USER   NEWDPF tran0 0.072417 31.451833 22.390484       USER   NEWDPF quat0 0.769409 0.622464 −0.143347 −49.772934       USER   NEWDPF ndihe 16       USER   NEWDPF dihe0 40.95 −58.87 −72.81 −69.30 102.81 88.81 7.56 −36.16 −57.21           −141.46 60.70 106.53 −62.74 −47.54 7.24 −27.23       USER                                                             USER               Rank   x   y   z   vdW   Elec   q   RMS       ATOM   1   C5   MAN   5   4.025   27.161   26.192   −0.35   +0.09   +0.113   3.770       ATOM   2   HO4   MAN   5   3.639   29.626   27.162   +0.11   +0.23   +0.424   3.770       ATOM   3   O4   MAN   5   3.651   28.858   27.850   +0.07   −0.26   −0.537   3.770       ATOM   4   O5   MAN   5   3.370   26.144   25.398   −0.03   −0.31   −0.227   3.770       ATOM   5   HO2   MAN   5   0.165   25.224   26.223   +0.03   +0.49   +0.424   3.770       ATOM   6   O2   MAN   5   0.880   25.816   26.669   −0.21   −0.74   −0.537   3.770       ATOM   7   C2   MAN   5   1.142   26.937   25.847   −0.44   +0.11   +0.113   3.770       ATOM   8   C1   MAN   5   2.154   26.567   24.778   −0.30   +0.27   +0.227   3.770       ATOM   9   C4   MAN   5   3.074   27.699   27.274   −0.40   +0.07   +0.113   3.770       ATOM   10   O3   MAN   5   0.800   28.371   27.741   +0.05   −0.48   −0.537   3.770       ATOM   11   HO3   MAN   5   −0.082   28.727   27.346   +0.11   +0.39   +0.424   3.770       ATOM   12   C3   MAN   5   1.704   28.072   26.691   −0.29   +0.09   +0.113   3.770       ATOM   13   C6   MAN   5   5.272   26.529   26.787   −0.41   +0.06   +0.113   3.770       ATOM   14   O6   MAN   5   5.348   25.142   26.482   −0.13   −0.36   −0.537   3.770       ATOM   15   H6   MAN   5   6.213   24.952   25.958   +0.06   +0.31   +0.424   3.770       ATOM   16   O3   MAN   5   2.346   27.676   23.960   +0.10   −0.22   −0.227   3.770       ATOM   17   C3   MAN   5   2.175   27.443   22.559   −0.21   +0.09   +0.113   3.770       ATOM   18   C2   MAN   5   3.429   27.942   21.850   −0.17   +0.10   +0.113   3.770       ATOM   19   O2   MAN   5   3.752   29.253   22.296   +0.21   −0.42   −0.537   3.770       ATOM   20   HO2   MAN   5   4.214   29.770   21.534   +0.12   +0.32   +0.424   3.770       ATOM   21   C1   MAN   5   3.212   27.953   20.355   −0.23   +0.18   +0.227   3.770       ATOM   22   O4   NAG   5   4.325   28.486   19.734   +0.17   −0.19   −0.227   3.770       ATOM   23   C4   NAG   5   5.328   27.572   19.272   −0.14   +0.10   +0.113   3.770       ATOM   24   C5   NAG   5   6.642   27.861   20.028   −0.05   +0.10   +0.113   3.770       ATOM   25   C6   NAG   5   6.663   27.343   21.457   −0.06   +0.10   +0.113   3.770       ATOM   26   O6   NAG   5   7.617   26.304   21.629   +0.21   −0.47   −0.537   3.770       ATOM   27   H6   NAG   5   8.387   26.429   20.955   +0.12   +0.35   +0.424   3.770       ATOM   28   O5   NAG   5   7.736   27.232   19.374   +0.22   −0.20   −0.227   3.770       ATOM   29   C1   NAG   5   7.919   27.712   18.057   −0.10   +0.11   +0.113   3.770       ATOM   30   C2   NAG   5   6.754   27.174   17.211   −0.23   +0.22   +0.211   3.770       ATOM   31   N2   NAG   5   6.889   27.550   15.821   −0.26   −0.82   −0.650   3.770       ATOM   32   HN2   NAG   5   6.675   28.513   15.528   +0.12   +0.67   +0.440   3.770       ATOM   33   C7   NAG   5   7.289   26.657   14.919   −0.45   +0.55   +0.396   3.770       ATOM   34   O7   NAG   5   7.559   25.491   15.205   −0.10   −0.60   −0.396   3.770       ATOM   35   C8   NAG   5   7.414   27.127   13.481   −0.57   +0.00   +0.000   3.770       ATOM   36   C3   NAG   5   5.456   27.755   17.759   −0.26   +0.11   +0.113   3.770       ATOM   37   O3   NAG   5   4.346   27.139   17.124   −0.03   −0.54   −0.537   3.770       ATOM   38   HO3   NAG   5   4.253   26.169   17.457   +0.09   +0.43   +0.424   3.770       ATOM   39   O5   MAN   5   2.060   28.749   20.038   +0.07   −0.17   −0.227   3.770       ATOM   40   C5   MAN   5   0.860   28.145   20.530   −0.38   +0.07   +0.113   3.770       ATOM   41   C6   MAN   5   −0.334   28.803   19.825   −0.15   +0.09   +0.113   3.770       ATOM   42   O6   MAN   5   −0.825   29.955   20.557   +0.08   −0.21   −0.227   3.770       ATOM   43   C1   MAN   5   −0.044   31.127   20.432   −0.22   +0.22   +0.227   3.770       ATOM   44   O5   MAN   5   −0.748   32.268   19.910   +0.01   −0.27   −0.227   3.770       ATOM   45   C5   MAN   5   −1.680   32.901   20.824   −0.16   +0.10   +0.113   3.770       ATOM   46   C6   MAN   5   −2.399   34.025   20.084   −0.21   +0.09   +0.113   3.770       ATOM   47   O6   MAN   5   −3.146   33.500   18.969   +0.07   −0.23   −0.227   3.770       ATOM   48   C1   MAN   5   −4.388   32.961   19.345   −0.20   +0.23   +0.227   3.770       ATOM   49   O5   MAN   5   −5.372   33.073   18.313   +0.14   −0.22   −0.227   3.770       ATOM   50   C5   MAN   5   −5.023   32.407   17.076   −0.40   +0.13   +0.113   3.770       ATOM   51   C6   MAN   5   −6.172   32.620   16.112   −0.51   +0.12   +0.113   3.770       ATOM   52   O6   MAN   5   −5.845   32.158   14.809   −0.14   −0.60   −0.537   3.770       ATOM   53   H6   MAN   5   −4.855   32.362   14.610   −0.23   +0.47   +0.424   3.770       ATOM   54   C4   MAN   5   −4.762   30.915   17.313   −0.57   +0.13   +0.113   3.770       ATOM   55   O4   MAN   5   −4.210   30.362   16.130   −0.08   −0.66   −0.537   3.770       ATOM   56   HO4   MAN   5   −3.471   29.690   16.378   +0.07   +0.53   +0.424   3.770       ATOM   57   C3   MAN   5   −3.799   30.677   18.482   −0.47   +0.13   +0.113   3.770       ATOM   58   O3   MAN   5   −3.776   29.295   18.806   −0.10   −0.53   −0.537   3.770       ATOM   59   HO3   MAN   5   −2.799   28.971   18.863   +0.05   +0.45   +0.424   3.770       ATOM   60   C2   MAN   5   −4.205   31.486   19.719   −0.27   +0.13   +0.113   3.770       ATOM   61   O2   MAN   5   −5.411   30.969   20.261   −0.06   −0.79   −0.537   3.770       ATOM   62   HO2   MAN   5   −5.487   29.966   20.037   +0.08   +0.57   +0.424   3.770       ATOM   63   C4   MAN   5   −0.948   33.367   22.087   −0.07   +0.09   +0.113   3.770       ATOM   64   O4   MAN   5   −1.862   33.993   22.976   +0.22   −0.38   −0.537   3.770       ATOM   65   HO4   MAN   5   −1.816   35.015   22.854   +0.12   +0.26   +0.424   3.770       ATOM   66   C3   MAN   5   −0.352   32.114   22.734   −0.06   +0.09   +0.113   3.770       ATOM   67   O3   MAN   5   0.243   32.380   24.035   +0.23   −0.16   −0.227   3.770       ATOM   68   C1   BDG   5   0.249   31.316   24.988   −0.04   +0.17   +0.227   3.770       ATOM   69   C2   BDG   5   −1.149   30.655   25.045   −0.11   +0.10   +0.113   3.770       ATOM   70   O22   BDG   5   −1.080   29.499   25.882   +0.16   −0.11   −0.113   3.770       ATOM   71   C3   BDG   5   −2.200   31.627   25.631   −0.10   +0.10   +0.113   3.770       ATOM   72   O3   BDG   5   −3.422   30.956   25.811   +0.12   −0.54   −0.537   3.770       ATOM   73   HO3   BDG   5   −4.060   31.610   26.152   +0.10   +0.39   +0.424   3.770       ATOM   74   C4   BDG   5   −1.744   32.250   26.975   −0.04   +0.08   +0.113   3.770       ATOM   75   O4   BDG   5   −2.664   33.243   27.364   +0.23   −0.35   −0.537   3.770       ATOM   76   HO4   BDG   5   −2.362   33.594   28.221   +0.12   +0.25   +0.424   3.770       ATOM   77   C5   BDG   5   −0.307   32.840   26.854   −0.02   +0.07   +0.113   3.770       ATOM   78   C6   BDG   5   0.291   33.312   28.211   −0.04   +0.06   +0.113   3.770       ATOM   79   O6   BDG   5   −0.419   34.416   28.730   +0.23   −0.28   −0.537   3.770       ATOM   80   H6   BDG   5   0.008   34.655   29.555   +0.12   +0.21   +0.424   3.770       ATOM   81   O   BDG   5   0.596   31.851   26.298   +0.23   −0.15   −0.227   3.770       ATOM   82   C2   MAN   5   0.652   31.466   21.768   −0.08   +0.09   +0.113   3.770       ATOM   83   O2   MAN   5   1.726   32.363   21.525   +0.21   −0.40   −0.537   3.770       ATOM   84   HO2   MAN   5   2.508   31.854   21.089   +0.12   +0.32   +0.424   3.770       ATOM   85   C4   MAN   5   0.891   28.152   22.065   −0.27   +0.08   +0.113   3.770       ATOM   86   O4   MAN   5   −0.251   27.471   22.567   +0.03   −0.37   −0.537   3.770       ATOM   87   HO4   MAN   5   −0.844   27.169   21.781   +0.06   +0.27   +0.424   3.770       TER       ENDMDL                     MODEL   49       USER   Run = 49       USER   Cluster Rank = 6       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 3.587 A       USER       USER   Estimated Free Energy of Binding = −4.81 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +2.98e−04 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −2.93 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −9.79 kcal/mol       USER   (2) Final Internal Energy of Ligand = +6.87 kcal/mol       USER   (3) Torsional Free Energy = +4.98 kcal/mol       USER       USER       USER   DPF = new_oli.dpf       USER   NEWDPF move mohan_oligo.pdbq       USER   NEWDPF about 0.538000 27.870001 21.982000       USER   NEWDPF tran0 3.639617 29.106320 23.969369       USER   NEWDPF quat0 −0.269301 0.698560 0.662941 41.537230       USER   NEWDPF ndihe 16       USER   NEWDPF dihe0 −52.58 −114.10 167.58 139.08 7.77 49.39 171.09 −50.01           111.44 −168.95 2.16 167.80 133.01 −140.85 73.32 −30.14       USER                                                             USER               Rank   x   y   z   vdW   Elec   q   RMS       ATOM   1   C5   MAN   6   8.442   25.272   20.695   −0.10   +0.10   +0.113   3.587       ATOM   2   HO4   MAN   6   9.326   27.366   22.109   +0.12   +0.30   +0.424   3.587       ATOM   3   O4   MAN   6   9.906   26.515   22.137   +0.22   −0.38   −0.537   3.587       ATOM   4   O5   MAN   6   7.385   24.285   20.679   +0.15   −0.22   −0.227   3.587       ATOM   5   HO2   MAN   6   6.756   22.503   23.549   −0.20   +0.26   +0.424   3.587       ATOM   6   O2   MAN   6   7.493   23.160   23.257   −0.01   −0.38   −0.537   3.587       ATOM   7   C2   MAN   6   6.928   24.437   23.038   −0.30   +0.13   +0.113   3.587       ATOM   8   C1   MAN   6   6.348   24.510   21.637   −0.19   +0.31   +0.227   3.587       ATOM   9   C4   MAN   6   9.070   25.372   22.095   −0.10   +0.09   +0.113   3.587       ATOM   10   O3   MAN   6   8.603   25.395   24.466   +0.13   −0.35   −0.537   3.587       ATOM   11   HO3   MAN   6   7.903   25.595   25.195   +0.10   +0.28   +0.424   3.587       ATOM   12   C3   MAN   6   8.000   25.507   23.188   −0.17   +0.09   +0.113   3.587       ATOM   13   C6   MAN   6   9.455   24.858   19.641   −0.17   +0.10   +0.113   3.587       ATOM   14   O6   MAN   6   9.997   23.573   19.917   +0.05   −0.48   −0.537   3.587       ATOM   15   H6   MAN   6   9.317   23.022   20.459   +0.08   +0.37   +0.424   3.587       ATOM   16   O3   MAN   6   5.756   25.760   21.477   +0.12   −0.31   −0.227   3.587       ATOM   17   C3   MAN   6   4.419   25.745   20.970   +0.09   +0.16   +0.113   3.587       ATOM   18   C2   MAN   6   4.454   25.095   19.591   −0.26   +0.12   +0.113   3.587       ATOM   19   O2   MAN   6   5.483   25.680   18.804   +0.16   −0.53   −0.537   3.587       ATOM   20   HO2   MAN   6   5.212   25.653   17.810   +0.10   +0.45   +0.424   3.587       ATOM   21   C1   MAN   6   3.123   25.271   18.898   −0.39   +0.17   +0.227   3.587       ATOM   22   O4   NAG   6   3.198   24.751   17.621   −0.01   −0.21   −0.227   3.587       ATOM   23   C4   NAG   6   3.369   23.334   17.489   −0.40   +0.10   +0.113   3.587       ATOM   24   C5   NAG   6   4.514   23.067   16.489   −0.27   +0.14   +0.113   3.587       ATOM   25   C6   NAG   6   5.903   23.299   17.061   −0.33   +0.13   +0.113   3.587       ATOM   26   O6   NAG   6   6.647   22.090   17.151   +0.04   −0.54   −0.537   3.587       ATOM   27   H6   NAG   6   6.328   21.436   16.422   +0.04   +0.38   +0.424   3.587       ATOM   28   O5   NAG   6   4.493   21.711   16.067   +0.11   −0.19   −0.227   3.587       ATOM   29   C1   NAG   6   3.293   21.379   15.397   −0.35   +0.09   +0.113   3.587       ATOM   30   C2   NAG   6   2.177   21.348   16.453   −0.38   +0.10   +0.211   3.587       ATOM   31   N2   NAG   6   0.913   20.943   15.879   −0.27   −0.25   −0.650   3.587       ATOM   32   HN2   NAG   6   0.344   20.224   16.346   −0.01   −0.02   +0.440   3.587       ATOM   33   C7   NAG   6   0.481   21.496   14.748   −0.65   +0.34   −0.396   3.587       ATOM   34   O7   NAG   6   1.113   22.360   14.141   +0.06   −0.43   −0.396   3.587       ATOM   35   C8   NAG   6   −0.858   21.026   14.209   −0.49   +0.00   +0.000   3.587       ATOM   36   C3   NAG   6   2.031   22.749   17.036   −0.50   +0.06   +0.113   3.587       ATOM   37   O3   NAG   6   1.141   22.722   18.142   +0.18   +0.06   −0.537   3.587       ATOM   38   HO3   NAG   6   1.594   22.251   18.937   −0.09   −0.05   +0.424   3.587       ATOM   39   O5   MAN   6   2.793   26.666   18.829   +0.01   −0.17   −0.227   3.587       ATOM   40   C5   MAN   6   2.549   27.207   20.132   −0.34   +0.08   +0.113   3.587       ATOM   41   C6   MAN   6   1.820   28.548   19.966   −0.33   +0.08   +0.113   3.587       ATOM   42   O6   MAN   6   1.456   29.127   21.246   +0.15   −0.17   −0.227   3.587       ATOM   43   C1   MAN   6   0.209   28.710   21.763   −0.27   +0.18   +0.227   3.587       ATOM   44   O5   MAN   6   −0.175   29.343   22.996   +0.16   −0.20   −0.227   3.587       ATOM   45   C5   MAN   6   −0.603   30.725   22.884   −0.11   +0.10   +0.113   3.587       ATOM   46   C6   MAN   6   −0.881   31.263   24.285   −0.07   +0.10   +0.113   3.587       ATOM   47   O6   MAN   6   −0.574   30.267   25.280   +0.20   −0.19   −0.227   3.587       ATOM   48   C1   MAN   6   −1.717   29.756   25.916   −0.20   +0.23   +0.227   3.587       ATOM   49   O5   MAN   6   −1.981   28.395   25.565   −0.03   −0.28   −0.227   3.587       ATOM   50   C5   MAN   6   −0.914   27.473   25.894   −0.43   +0.12   +0.113   3.587       ATOM   51   C6   MAN   6   −1.365   26.092   25.464   −0.71   +0.10   +0.113   3.587       ATOM   52   O6   MAN   6   −1.789   26.086   24.109   −0.07   −0.42   −0.537   3.587       ATOM   53   H6   MAN   6   −2.284   26.965   23.899   +0.05   +0.53   +0.424   3.587       ATOM   54   C4   MAN   6   −0.597   27.516   27.393   −0.41   +0.14   +0.113   3.587       ATOM   55   O4   MAN   6   0.589   26.775   27.623   −0.15   −0.96   −0.537   3.587       ATOM   56   HO4   MAN   6   1.167   27.260   28.325   +0.07   +0.56   +0.424   3.587       ATOM   57   C3   MAN   6   −0.407   28.950   27.901   −0.30   +0.10   +0.113   3.587       ATOM   58   O3   MAN   6   −0.351   28.949   29.320   −0.02   −0.42   −0.537   3.587       ATOM   59   HO3   MAN   6   0.472   29.485   29.632   +0.07   +0.21   +0.424   3.587       ATOM   60   C2   MAN   6   −1.543   29.867   27.435   −0.18   +0.10   +0.113   3.587       ATOM   61   O2   MAN   6   −2.752   29.513   28.090   +0.10   −0.53   −0.537   3.587       ATOM   62   HO2   MAN   6   −2.536   29.093   29.006   +0.09   +0.44   +0.424   3.587       ATOM   63   C4   MAN   6   −1.801   30.833   21.936   −0.17   +0.13   +0.113   3.587       ATOM   64   O4   MAN   6   −2.221   32.186   21.834   +0.17   −0.54   −0.537   3.587       ATOM   65   HO4   MAN   6   −3.011   32.350   22.475   +0.10   +0.46   +0.424   3.587       ATOM   66   C3   MAN   6   −1.327   30.321   20.573   −0.29   +0.12   +0.113   3.587       ATOM   67   O3   MAN   6   −2.316   30.510   19.524   +0.03   −0.26   −0.227   3.587       ATOM   68   C1   BDG   6   −3.668   30.152   19.817   −0.40   +0.27   +0.227   3.587       ATOM   69   C2   BDG   6   −4.319   29.504   18.574   −0.53   +0.11   +0.113   3.587       ATOM   70   O22   BDG   6   −5.612   29.011   18.933   −0.11   −0.11   −0.113   3.587       ATOM   71   C3   BDG   6   −4.485   30.534   17.431   −0.60   +0.13   +0.113   3.587       ATOM   72   O3   BDG   6   −5.213   29.961   16.374   −0.13   −0.64   −0.537   3.587       ATOM   73   HO3   BDG   6   −5.267   30.631   15.668   +0.03   +0.50   +0.424   3.587       ATOM   74   C4   BDG   6   −5.187   31.833   17.904   −0.36   +0.13   +0.113   3.587       ATOM   75   O4   BDG   6   −5.153   32.784   16.866   +0.02   −0.62   −0.537   3.587       ATOM   76   HO4   BDG   6   −5.622   33.575   17.187   +0.10   +0.42   +0.424   3.587       ATOM   77   C5   BDG   6   −4.511   32.391   19.193   −0.24   +0.12   +0.113   3.587       ATOM   78   C6   BDG   6   −5.277   33.585   19.833   −0.12   +0.10   +0.113   3.587       ATOM   79   O6   BDG   6   −5.255   34.720   18.993   +0.17   −0.40   −0.537   3.587       ATOM   80   H6   BDG   6   −5.734   35.411   19.454   +0.11   +0.28   +0.424   3.587       ATOM   81   O   BDG   6   −4.407   31.349   20.195   +0.02   −0.30   −0.227   3.587       ATOM   82   C2   MAN   6   −0.900   28.851   20.697   −0.39   +0.10   +0.113   3.587       ATOM   83   O2   MAN   6   −2.019   28.061   21.075   −0.09   −0.52   −0.537   3.587       ATOM   84   HO2   MAN   6   −1.806   27.065   20.921   +0.05   +0.30   +0.424   3.587       ATOM   85   C4   MAN   6   3.857   27.187   20.933   −0.21   +0.11   +0.113   3.587       ATOM   86   O4   MAN   6   3.610   27.634   22.259   +0.13   −0.54   −0.537   3.587       ATOM   87   HO4   MAN   6   2.619   27.900   22.353   +0.10   +0.36   +0.424   3.587       TER       ENDMDL                     MODEL   47       USER   Run = 47       USER   Cluster Rank = 7       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 3.664 A       USER       USER   Estimated Free Energy of Binding = +0.18 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +1.35 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −2.64 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −4.80 kcal/mol       USER   (2) Final Internal Energy of Ligand = +2.16 kcal/mol       USER   (3) Torsional Free Energy = +4.98 kcal/mol       USER       USER       USER   DPF = new_oli.dpf       USER   NEWDPF move mohan_oligo.pdbq       USER   NEWDPF about 0.538000 27.870001 21.982000       USER   NEWDPF tran0 0.067706 31.212406 16.183295       USER   NEWDPF quat0 −0.516215 −0.855680 0.036514 168.292099       USER   NEWDPF ndihe 16       USER   NEWDPF dihe0 −180.00 46.15 −155.29 −50.59 −0.37 26.15 25.24 −45.23           122.92 −45.12 151.09 120.60 −48.82 124.46 −37.97 −52.70       USER                                                             USER               Rank   x   y   z   vdW   Elec   q   RMS       ATOM   1   C5   MAN   7   −6.007   31.943   19.509   −0.20   +0.13   +0.113   3.664       ATOM   2   HO4   MAN   7   −5.691   33.341   17.247   +0.10   +0.42   +0.424   3.664       ATOM   3   O4   MAN   7   −6.627   32.944   17.416   +0.12   −0.53   −0.537   3.664       ATOM   4   O5   MAN   7   −5.610   30.700   20.134   −0.04   −0.32   −0.227   3.664       ATOM   5   HO2   MAN   7   −6.005   27.776   18.374   −0.24   +0.30   +0.424   3.664       ATOM   6   O2   MAN   7   −6.297   28.752   18.222   −0.16   −0.59   −0.537   3.664       ATOM   7   C2   MAN   7   −5.152   29.566   18.060   −0.52   +0.11   +0.113   3.664       ATOM   8   C1   MAN   7   −4.610   29.970   19.420   −0.46   +0.26   +0.227   3.664       ATOM   9   C4   MAN   7   −6.500   31.696   18.074   −0.31   +0.12   +0.113   3.664       ATOM   10   O3   MAN   7   −6.101   30.452   16.041   −0.17   −0.74   −0.537   3.664       ATOM   11   HO3   MAN   7   −5.403   29.960   15.466   +0.03   +0.48   +0.424   3.664       ATOM   12   C3   MAN   7   −5.519   30.820   17.280   −0.57   +0.13   +0.113   3.664       ATOM   13   C6   MAN   7   −7.082   32.561   20.387   −0.13   +0.12   +0.113   3.664       ATOM   14   O6   MAN   7   −6.550   33.585   21.217   +0.20   −0.51   −0.537   3.664       ATOM   15   H6   MAN   7   −6.398   33.215   22.165   +0.11   +0.46   +0.424   3.664       ATOM   16   O3   MAN   7   −3.457   30.724   19.220   +0.03   −0.26   −0.227   3.664       ATOM   17   C3   MAN   7   −2.501   30.674   20.282   −0.31   +0.13   +0.113   3.664       ATOM   18   C2   MAN   7   −1.416   31.702   19.975   −0.28   +0.13   +0.113   3.664       ATOM   19   O2   MAN   7   −0.966   31.550   18.635   −0.10   −0.90   −0.537   3.664       ATOM   20   HO2   MAN   7   0.024   31.827   18.572   +0.06   +0.83   +0.424   3.664       ATOM   21   C1   MAN   7   −0.252   31.528   20.924   −0.16   +0.21   +0.227   3.664       ATOM   22   O4   NAG   7   0.755   32.409   20.580   +0.16   −0.20   −0.227   3.664       ATOM   23   C4   NAG   7   2.029   32.242   21.216   −0.08   +0.09   +0.113   3.664       ATOM   24   C5   NAG   7   2.445   33.587   21.847   −0.04   +0.07   +0.113   3.664       ATOM   25   C6   NAG   7   1.714   33.919   23.138   −0.01   +0.07   +0.113   3.664       ATOM   26   O6   NAG   7   2.593   33.928   24.255   +0.24   −0.31   −0.537   3.664       ATOM   27   H6   NAG   7   3.542   34.181   23.944   +0.12   +0.24   +0.424   3.664       ATOM   28   O5   NAG   7   3.826   33.570   22.179   +0.23   −0.14   −0.227   3.664       ATOM   29   C1   NAG   7   4.647   33.392   21.042   −0.03   +0.08   +0.113   3.664       ATOM   30   C2   NAG   7   4.465   31.939   20.573   −0.06   +0.15   +0.211   3.664       ATOM   31   N2   NAG   7   5.324   31.632   19.451   −0.06   −0.51   −0.650   3.664       ATOM   32   HN2   NAG   7   5.265   32.194   18.591   +0.10   +0.37   +0.440   3.664       ATOM   33   C7   NAG   7   6.193   30.626   19.526   −0.08   +0.32   +0.396   3.664       ATOM   34   O7   NAG   7   6.313   29.918   20.524   +0.22   −0.30   −0.396   3.664       ATOM   35   C8   NAG   7   7.067   30.368   18.312   −0.14   +0.00   +0.000   3.664       ATOM   36   C3   NAG   7   3.013   31.750   20.153   −0.12   +0.09   +0.113   3.664       ATOM   37   O3   NAG   7   2.761   30.378   19.889   +0.15   −0.43   −0.537   3.664       ATOM   38   HO3   NAG   7   2.753   29.853   20.775   +0.11   +0.33   +0.424   3.664       ATOM   39   O5   MAN   7   0.241   30.182   20.845   +0.13   −0.19   −0.227   3.664       ATOM   40   C5   MAN   7   −0.720   29.247   21.345   −0.30   +0.10   +0.113   3.664       ATOM   41   C6   MAN   7   −0.002   27.917   21.614   −0.37   +0.08   +0.113   3.664       ATOM   42   O6   MAN   7   0.683   27.922   22.893   +0.08   −0.17   −0.227   3.664       ATOM   43   C1   MAN   7   −0.080   27.455   23.987   −0.37   +0.19   +0.227   3.664       ATOM   44   O5   MAN   7   0.618   26.561   24.871   −0.04   −0.21   −0.227   3.664       ATOM   45   C5   MAN   7   1.608   27.179   25.733   −0.38   +0.11   +0.113   3.664       ATOM   46   C6   MAN   7   2.311   26.083   26.530   −0.10   +0.11   +0.113   3.664       ATOM   47   O6   MAN   7   3.653   26.483   26.869   +0.03   −0.14   −0.227   3.664       ATOM   48   C1   MAN   7   4.621   25.948   26.003   −0.39   +0.22   +0.227   3.664       ATOM   49   O5   MAN   7   4.839   26.763   24.848   −0.20   −0.28   −0.227   3.664       ATOM   50   C5   MAN   7   5.287   28.108   25.140   −0.15   +0.09   +0.113   3.664       ATOM   51   C6   MAN   7   5.473   28.817   23.814   −0.06   +0.09   +0.113   3.664       ATOM   52   O6   MAN   7   4.277   29.461   23.400   +0.22   −0.40   −0.537   3.664       ATOM   53   H6   MAN   7   3.467   28.878   23.655   +0.11   +0.34   +0.424   3.664       ATOM   54   C4   MAN   7   6.589   28.087   25.950   −0.16   +0.06   +0.113   3.664       ATOM   55   O4   MAN   7   6.860   29.404   26.399   +0.18   −0.25   −0.537   3.664       ATOM   56   HO4   MAN   7   7.225   29.371   27.361   +0.09   +0.13   +0.424   3.664       ATOM   57   C3   MAN   7   6.500   27.147   27.158   −0.36   +0.04   +0.113   3.664       ATOM   58   O3   MAN   7   7.790   26.985   27.730   +0.04   −0.12   −0.537   3.664       ATOM   59   HO3   MAN   7   7.737   27.143   28.747   −0.09   −0.34   +0.424   3.664       ATOM   60   C2   MAN   7   5.940   25.776   26.764   −0.51   +0.07   +0.113   3.664       ATOM   61   O2   MAN   7   6.879   25.082   25.957   −0.03   −0.35   −0.537   3.664       ATOM   62   HO2   MAN   7   7.832   25.396   26.191   +0.08   +0.26   +0.424   3.664       ATOM   63   C4   MAN   7   0.953   28.251   26.609   −0.27   +0.10   +0.113   3.664       ATOM   64   O4   MAN   7   1.924   28.847   27.456   +0.12   −0.37   −0.537   3.664       ATOM   65   HO4   MAN   7   1.891   28.402   28.385   +0.09   +0.29   +0.424   3.664       ATOM   66   C3   MAN   7   0.366   29.295   25.656   −0.13   +0.09   +0.113   3.664       ATOM   67   O3   MAN   7   −0.155   30.463   26.350   +0.21   −0.17   −0.227   3.664       ATOM   68   C1   BDG   7   −0.495   31.604   25.560   −0.04   +0.17   +0.227   3.664       ATOM   69   C2   BDG   7   −0.294   32.893   26.389   −0.02   +0.07   +0.113   3.664       ATOM   70   O22   BDG   7   −0.485   34.025   25.537   +0.23   −0.07   −0.113   3.664       ATOM   71   C3   BDG   7   −1.313   32.973   27.550   −0.03   +0.07   +0.113   3.664       ATOM   72   O3   BDG   7   −1.209   34.219   28.192   +0.23   −0.30   −0.537   3.664       ATOM   73   HO3   BDG   7   −1.844   34.214   28.932   +0.12   +0.23   +0.424   3.664       ATOM   74   C4   BDG   7   −2.772   32.753   27.072   −0.04   +0.08   +0.113   3.664       ATOM   75   O4   BDG   7   −3.621   32.670   28.193   +0.22   −0.36   −0.537   3.664       ATOM   76   HO4   BDG   7   −4.528   32.558   27.857   +0.12   +0.31   +0.424   3.664       ATOM   77   C5   BDG   7   −2.881   31.469   26.196   −0.12   +0.10   +0.113   3.664       ATOM   78   C6   BDG   7   −4.273   31.287   25.524   −0.09   +0.12   +0.113   3.664       ATOM   79   O6   BDG   7   −5.280   31.054   26.485   +0.09   −0.54   −0.537   3.664       ATOM   80   H6   BDG   7   −6.101   30.943   26.002   +0.08   +0.48   +0.424   3.664       ATOM   81   O   BDG   7   −1.886   31.497   25.141   +0.19   −0.20   −0.227   3.664       ATOM   82   C2   MAN   7   −0.699   28.637   24.766   −0.24   +0.11   +0.113   3.664       ATOM   83   O2   MAN   7   −1.766   28.161   25.573   −0.01   −0.63   −0.537   3.664       ATOM   84   HO2   MAN   7   −2.580   27.948   24.978   +0.07   +0.73   +0.424   3.664       ATOM   85   C4   MAN   7   −1.939   29.238   20.412   −0.41   +0.12   +0.113   3.664       ATOM   86   O4   MAN   7   −2.940   28.383   20.947   −0.09   −0.62   −0.537   3.664       ATOM   87   HO4   MAN   7   −2.593   27.946   21.812   +0.07   +0.54   +0.424   3.664       TER       ENDMDL                     MODEL   32       USER   Run = 32       USER   Cluster Rank = 8       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 4.670 A       USER       USER   Estimated Free Energy of Binding = +0.55 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +2.54 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −2.39 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −4.43 kcal/mol       USER   (2) Final Internal Energy of Ligand = +2.04 kcal/mol       USER   (3) Torsional Free Energy = +4.98 kcal/mol       USER       USER       USER   DPF = new_oli.dpf       USER   NEWDPF move mohan_oligo.pdbq       USER   NEWDPF about 0.538000 27.870001 21.982000       USER   NEWDPF tran0 −1.744661 30.964082 22.434648       USER   NEWDPF quat0 0.765741 0.619767 0.171843 −112.841517       USER   NEWDPF ndihe 16       USER   NEWDPF dihe0 −99.04 −56.54 −127.16 −69.61 22.73 86.40 167.00 −17.99 8.60           6.72 147.07 124.33 121.60 48.35 25.36 −66.80       USER                                                             USER               Rank   x   y   z   vdW   Elec   q   RMS       ATOM   1   C5   MAN   8   −3.832   30.441   29.057   −0.20   +0.09   +0.113   4.670       ATOM   2   HO4   MAN   8   −3.287   32.901   28.153   +0.12   +0.28   +0.424   4.670       ATOM   3   O4   MAN   8   −4.091   32.814   28.792   +0.22   −0.35   −0.537   4.670       ATOM   4   O5   MAN   8   −4.329   29.158   28.612   +0.04   −0.24   −0.227   4.670       ATOM   5   HO2   MAN   8   −7.268   29.061   26.835   +0.06   +0.66   +0.424   4.670       ATOM   6   O2   MAN   8   −6.764   29.796   27.350   −0.02   −0.63   −0.537   4.670       ATOM   7   C2   MAN   8   −5.523   30.048   26.720   −0.16   +0.13   +0.113   4.670       ATOM   8   C1   MAN   8   −4.490   29.042   27.196   −0.23   +0.26   +0.227   4.670       ATOM   9   C4   MAN   8   −4.743   31.577   28.565   −0.11   +0.09   +0.113   4.670       ATOM   10   O3   MAN   8   −6.041   32.391   26.696   +0.18   −0.45   −0.537   4.670       ATOM   11   HO3   MAN   8   −6.162   32.381   25.673   +0.11   +0.40   +0.424   4.670       ATOM   12   C3   MAN   8   −5.046   31.451   27.064   −0.17   +0.10   +0.113   4.670       ATOM   13   C6   MAN   8   −3.751   30.387   30.574   −0.25   +0.09   +0.113   4.670       ATOM   14   O6   MAN   8   −4.234   29.146   31.076   +0.17   −0.47   −0.537   4.670       ATOM   15   H6   MAN   8   −4.823   28.694   30.364   +0.09   +0.42   +0.424   4.670       ATOM   16   O3   MAN   8   −3.300   29.288   26.516   +0.04   −0.26   −0.227   4.670       ATOM   17   C3   MAN   8   −2.313   28.259   26.615   −0.42   +0.14   +0.113   4.670       ATOM   18   C2   MAN   8   −1.187   28.781   27.501   −0.31   +0.12   +0.113   4.670       ATOM   19   O2   MAN   8   −0.790   30.077   27.071   +0.19   −0.43   −0.537   4.670       ATOM   20   HO2   MAN   8   0.211   30.214   27.273   +0.11   +0.30   +0.424   4.670       ATOM   21   C1   MAN   8   −0.003   27.843   27.445   −0.39   +0.26   +0.227   4.670       ATOM   22   O4   NAG   8   1.037   28.372   28.185   +0.01   −0.19   −0.227   4.670       ATOM   23   C4   NAG   8   2.250   28.691   27.491   −0.29   +0.08   +0.113   4.670       ATOM   24   C5   NAG   8   3.261   27.547   27.716   −0.46   +0.06   +0.113   4.670       ATOM   25   C6   NAG   8   2.980   26.301   26.892   −0.03   +0.08   +0.113   4.670       ATOM   26   O6   NAG   8   3.999   26.064   25.928   −0.13   −0.56   −0.537   4.670       ATOM   27   H6   NAG   8   4.891   26.449   26.270   +0.07   +0.31   +0.424   4.670       ATOM   28   O5   NAG   8   4.568   27.965   27.350   +0.04   −0.10   −0.227   4.670       ATOM   29   C1   NAG   8   5.019   29.054   28.130   +0.14   +0.04   +0.113   4.670       ATOM   30   C2   NAG   8   4.211   30.289   27.697   −0.20   +0.10   +0.211   4.670       ATOM   31   N2   NAG   8   4.650   31.480   28.389   −0.12   −0.28   −0.650   4.670       ATOM   32   HN2   NAG   8   4.377   31.633   29.369   +0.09   +0.15   +0.440   4.670       ATOM   33   C7   NAG   8   5.407   32.380   27.764   −0.12   +0.19   +0.396   4.670       ATOM   34   O7   NAG   8   5.766   32.255   26.595   +0.21   −0.20   −0.396   4.670       ATOM   35   C8   NAG   8   5.835   33.601   28.557   −0.09   +0.00   +0.000   4.670       ATOM   36   C3   NAG   8   2.744   30.038   28.023   −0.16   +0.06   +0.113   4.670       ATOM   37   O3   NAG   8   1.943   31.073   27.471   +0.18   −0.30   −0.537   4.670       ATOM   38   HO3   NAG   8   1.912   30.975   26.447   +0.12   +0.26   +0.424   4.670       ATOM   39   O5   MAN   8   0.417   27.673   26.083   +0.08   −0.22   −0.227   4.670       ATOM   40   C5   MAN   8   −0.575   26.981   25.317   −0.48   +0.11   +0.113   4.670       ATOM   41   C6   MAN   8   0.081   26.478   24.024   −0.26   +0.08   +0.113   4.670       ATOM   42   O6   MAN   8   1.511   26.727   24.011   −0.02   −0.22   −0.227   4.670       ATOM   43   C1   MAN   8   1.916   27.871   23.287   −0.24   +0.19   +0.227   4.670       ATOM   44   O5   MAN   8   2.964   28.637   23.908   +0.18   −0.19   −0.227   4.670       ATOM   45   C5   MAN   8   4.288   28.046   23.854   −0.14   +0.11   +0.113   4.670       ATOM   46   C6   MAN   8   5.250   28.939   24.633   −0.08   +0.08   +0.113   4.670       ATOM   47   O6   MAN   8   6.284   28.148   25.253   +0.19   −0.15   −0.227   4.670       ATOM   48   C1   MAN   8   7.517   28.818   25.328   −0.07   +0.13   +0.227   4.670       ATOM   49   O5   MAN   8   8.273   28.452   26.485   +0.17   −0.10   −0.227   4.670       ATOM   50   C5   MAN   8   8.597   27.044   26.569   −0.23   +0.06   +0.113   4.670       ATOM   51   C6   MAN   8   9.399   26.842   27.838   −0.34   +0.07   +0.113   4.670       ATOM   52   O6   MAN   8   8.724   25.980   28.744   −0.22   −0.38   −0.537   4.670       ATOM   53   H6   MAN   8   7.711   26.163   28.703   −0.09   +0.09   +0.424   4.670       ATOM   54   C4   MAN   8   9.382   26.588   25.334   −0.14   +0.07   +0.113   4.670       ATOM   55   O4   MAN   8   9.474   25.174   25.357   +0.11   −0.33   −0.537   4.670       ATOM   56   HO4   MAN   8   9.357   24.806   24.402   +0.10   +0.26   +0.424   4.670       ATOM   57   C3   MAN   8   8.710   27.031   24.029   −0.07   +0.08   +0.113   4.670       ATOM   58   O3   MAN   8   9.587   26.793   22.937   +0.22   −0.37   −0.537   4.670       ATOM   59   HO3   MAN   8   9.082   26.288   22.194   +0.12   +0.31   +0.424   4.670       ATOM   60   C2   MAN   8   8.333   28.516   24.066   −0.03   +0.07   +0.113   4.670       ATOM   61   O2   MAN   8   9.507   29.316   24.045   +0.23   −0.32   −0.537   4.670       ATOM   62   HO2   MAN   8   10.260   28.807   23.559   +0.12   +0.26   +0.424   4.670       ATOM   63   C4   MAN   8   4.706   27.816   22.399   −0.13   +0.11   +0.113   4.670       ATOM   64   O4   MAN   8   6.005   27.244   22.350   +0.19   −0.54   −0.537   4.670       ATOM   65   HO4   MAN   8   6.702   27.986   22.188   +0.12   +0.35   +0.424   4.670       ATOM   66   C3   MAN   8   3.679   26.853   21.796   −0.11   +0.13   +0.113   4.670       ATOM   67   O3   MAN   8   4.036   26.414   20.456   +0.11   −0.23   −0.227   4.670       ATOM   68   C1   BDG   8   4.394   27.419   19.505   −0.19   +0.20   +0.227   4.670       ATOM   69   C2   BDG   8   3.537   27.260   18.228   −0.34   +0.10   +0.113   4.670       ATOM   70   O22   BDG   8   3.797   28.363   17.357   +0.00   −0.10   −0.113   4.670       ATOM   71   C3   BDG   8   3.888   25.950   17.482   −0.42   +0.11   +0.113   4.670       ATOM   72   O3   BDG   8   3.208   25.905   16.253   +0.21   −0.60   −0.537   4.670       ATOM   73   HO3   BDG   8   3.433   25.054   15.833   +0.18   +0.56   +0.424   4.670       ATOM   74   C4   BDG   8   5.412   25.798   17.241   −0.33   +0.13   +0.113   4.670       ATOM   75   O4   BDG   8   5.674   24.518   16.714   −0.20   −0.84   −0.537   4.670       ATOM   76   HO4   BDG   8   6.633   24.465   16.552   +0.08   +0.61   +0.424   4.670       ATOM   77   C5   BDG   8   6.209   26.030   18.560   −0.14   +0.11   +0.113   4.670       ATOM   78   C6   BDG   8   7.751   26.081   18.358   −0.12   +0.11   +0.113   4.670       ATOM   79   O6   BDG   8   8.256   24.830   17.945   +0.15   −0.54   −0.537   4.670       ATOM   80   H6   BDG   8   9.205   24.934   17.850   +0.11   +0.43   +0.424   4.670       ATOM   81   O   BDG   8   5.805   27.280   19.174   +0.19   −0.21   −0.227   4.670       ATOM   82   C2   MAN   8   2.286   27.498   21.835   −0.20   +0.08   +0.113   4.670       ATOM   83   O2   MAN   8   2.281   28.670   21.032   +0.14   −0.40   −0.537   4.670       ATOM   84   HO2   MAN   8   1.310   28.963   20.855   +0.10   +0.31   +0.424   4.670       ATOM   85   C4   MAN   8   −1.823   27.867   25.200   −0.43   +0.14   +0.113   4.670       ATOM   86   O4   MAN   8   −2.849   27.156   24.522   −0.13   −1.03   −0.537   4.670       ATOM   87   HO4   MAN   8   −2.497   26.230   24.239   −0.01   +0.40   +0.424   4.670       TER       ENDMDL                     MODEL   28       USER   Run = 28       USER   Cluster Rank = 9       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 3.635 A       USER       USER   Estimated Free Energy of Binding = −0.43 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +0.48 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −2.23 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −5.41 kcal/mol       USER   (2) Final Internal Energy of Ligand = +3.18 kcal/mol       USER   (3) Torsional Free Energy = +4.98 kcal/mol       USER       USER       USER   DPF = new_oli.dpf       USER   NEWDPF move mohan_oligo.pdbq       USER   NEWDPF about 0.538000 27.870001 21.982000       USER   NEWDPF tran0 −3.637806 31.531266 22.281049       USER   NEWDPF quat0 −0.590159 −0.783732 0.193590 50.454746       USER   NEWDPF ndihe 16       USER   NEWDPF dihe0 179.59 178.97 −106.37 −104.04 13.20 12.48 −43.63 −25.81           106.01 −69.71 −173.93 28.93 65.52 10.79 67.39 −35.49       USER                                                             USER               Rank   x   y   z   vdW   Elec   q   RMS       ATOM   1   C5   MAN   9   0.442   27.268   25.979   −0.40   +0.11   +0.113   3.635       ATOM   2   HO4   MAN   9   −0.360   29.520   27.184   +0.11   +0.35   +0.424   3.635       ATOM   3   O4   MAN   9   −0.316   28.675   27.772   +0.08   −0.51   −0.537   3.635       ATOM   4   O5   MAN   9   0.009   26.296   24.999   −0.08   −0.20   −0.227   3.635       ATOM   5   HO2   MAN   9   −3.114   24.904   25.330   −0.26   +0.09   +0.424   3.635       ATOM   6   O2   MAN   9   −2.531   25.512   25.923   −0.23   −0.38   −0.537   3.635       ATOM   7   C2   MAN   9   −2.337   26.755   25.277   −0.58   +0.14   +0.113   3.635       ATOM   8   C1   MAN   9   −1.183   26.651   24.296   −0.43   +0.20   +0.227   3.635       ATOM   9   C4   MAN   9   −0.676   27.543   26.999   −0.43   +0.13   +0.113   3.635       ATOM   10   O3   MAN   9   −3.053   27.875   27.275   −0.06   −0.77   −0.537   3.635       ATOM   11   HO3   MAN   9   −3.930   28.174   26.825   +0.06   +0.57   +0.424   3.635       ATOM   12   C3   MAN   9   −2.018   27.827   26.309   −0.46   +0.14   +0.113   3.635       ATOM   13   C6   MAN   9   1.695   26.714   26.636   −0.50   +0.12   +0.113   3.635       ATOM   14   O6   MAN   9   1.576   26.699   28.053   −0.36   −0.75   −0.537   3.635       ATOM   15   H6   MAN   9   2.084   27.502   28.448   +0.07   +0.34   +0.424   3.635       ATOM   16   O3   MAN   9   −1.057   27.875   23.644   +0.01   −0.23   −0.227   3.635       ATOM   17   C3   MAN   9   −0.870   27.798   22.228   −0.41   +0.09   +0.113   3.635       ATOM   18   C2   MAN   9   0.492   27.161   21.975   −0.04   +0.05   +0.113   3.635       ATOM   19   O2   MAN   9   1.484   27.801   22.768   +0.09   −0.40   −0.537   3.635       ATOM   20   HO2   MAN   9   2.389   27.768   22.278   +0.09   +0.35   +0.424   3.635       ATOM   21   C1   MAN   9   0.858   27.278   20.514   −0.37   +0.11   +0.227   3.635       ATOM   22   O4   NAG   9   2.128   26.772   20.317   +0.05   −0.11   −0.227   3.635       ATOM   23   C4   NAG   9   2.536   26.506   18.969   −0.37   +0.08   +0.113   3.635       ATOM   24   C5   NAG   9   2.562   24.978   18.755   −0.46   +0.08   +0.113   3.635       ATOM   25   C6   NAG   9   1.188   24.352   18.585   −0.64   +0.05   +0.113   3.635       ATOM   26   O6   NAG   9   1.005   23.823   17.278   −0.18   −0.34   −0.537   3.635       ATOM   27   H6   NAG   9   1.917   23.540   16.892   +0.07   +0.32   +0.424   3.635       ATOM   28   O5   NAG   9   3.280   24.659   17.570   −0.01   −0.21   −0.227   3.635       ATOM   29   C1   NAG   9   4.629   25.076   17.634   −0.34   +0.12   +0.113   3.635       ATOM   30   C2   NAG   9   4.635   26.610   17.546   −0.36   +0.21   +0.211   3.635       ATOM   31   N2   NAG   9   5.982   27.136   17.529   −0.14   −0.66   −0.650   3.635       ATOM   32   HN2   NAG   9   6.337   27.663   18.338   +0.11   +0.41   +0.440   3.635       ATOM   33   C7   NAG   9   6.765   26.942   16.471   −0.33   +0.47   +0.396   3.635       ATOM   34   O7   NAG   9   6.401   26.321   15.473   +0.13   −0.56   −0.396   3.635       ATOM   35   C8   NAG   9   8.169   27.517   16.528   −0.24   +0.00   +0.000   3.635       ATOM   36   C3   NAG   9   3.902   27.162   18.763   −0.29   +0.10   +0.113   3.635       ATOM   37   O3   NAG   9   3.725   28.564   18.625   +0.07   −0.44   −0.537   3.635       ATOM   38   HO3   NAG   9   3.019   28.752   17.900   +0.07   +0.33   +0.424   3.635       ATOM   39   O5   MAN   9   0.824   28.656   20.114   +0.01   −0.16   −0.227   3.635       ATOM   40   C5   MAN   9   −0.509   29.175   20.151   −0.35   +0.09   +0.113   3.635       ATOM   41   C6   MAN   9   −0.539   30.480   19.344   −0.23   +0.12   +0.113   3.635       ATOM   42   O6   MAN   9   0.722   31.192   19.420   +0.02   −0.24   −0.227   3.635       ATOM   43   C1   MAN   9   0.640   32.587   19.207   −0.06   +0.33   +0.227   3.635       ATOM   44   O5   MAN   9   −0.446   33.238   19.890   −0.07   −0.25   −0.227   3.635       ATOM   45   C5   MAN   9   −0.282   33.394   21.323   −0.10   +0.09   +0.113   3.635       ATOM   46   C6   MAN   9   −1.554   34.014   21.893   −0.07   +0.08   +0.113   3.635       ATOM   47   O6   MAN   9   −1.381   34.333   23.288   +0.23   −0.15   −0.227   3.635       ATOM   48   C1   MAN   9   −2.225   33.591   24.130   −0.04   +0.17   +0.227   3.635       ATOM   49   O5   MAN   9   −1.814   32.228   24.260   +0.20   −0.19   −0.227   3.635       ATOM   50   C5   MAN   9   −0.482   32.052   24.801   −0.03   +0.08   +0.113   3.635       ATOM   51   C6   MAN   9   −0.220   30.562   24.875   −0.07   +0.09   +0.113   3.635       ATOM   52   O6   MAN   9   1.102   30.248   24.462   +0.22   −0.40   −0.537   3.635       ATOM   53   H6   MAN   9   1.372   30.861   23.679   +0.12   +0.31   +0.424   3.635       ATOM   54   C4   MAN   9   −0.360   32.711   26.179   −0.02   +0.07   +0.113   3.635       ATOM   55   O4   MAN   9   1.005   32.709   26.559   +0.23   −0.32   −0.537   3.635       ATOM   56   HO4   MAN   9   1.234   33.598   27.024   +0.12   +0.23   +0.424   3.635       ATOM   57   C3   MAN   9   −0.885   34.151   26.178   −0.01   +0.07   +0.113   3.635       ATOM   58   O3   MAN   9   −0.967   34.629   27.512   +0.23   −0.30   −0.537   3.635       ATOM   59   HO3   MAN   9   −0.507   35.549   27.577   +0.12   +0.22   +0.424   3.635       ATOM   60   C2   MAN   9   −2.262   34.248   25.514   −0.02   +0.07   +0.113   3.635       ATOM   61   O2   MAN   9   −3.238   33.613   26.327   +0.22   −0.37   −0.537   3.635       ATOM   62   HO2   MAN   9   −2.943   33.654   27.314   +0.12   +0.27   +0.424   3.635       ATOM   63   C4   MAN   9   0.984   34.202   21.625   −0.07   +0.07   +0.113   3.635       ATOM   64   O4   MAN   9   1.137   34.359   23.028   +0.23   −0.33   −0.537   3.635       ATOM   65   HO4   MAN   9   0.765   35.276   23.315   +0.12   +0.24   +0.4$$4   3.635       ATOM   66   C3   MAN   9   2.159   33.408   21.049   −0.08   +0.08   +0.1$$3   3.635       ATOM   67   O3   MAN   9   3.451   33.976   21.399   +0.22   −0.14   −0.227   3.635       ATOM   68   C1   BDG   9   4.165   33.376   22.481   +0.00   +0.14   +0.227   3.635       ATOM   69   C2   BDG   9   4.758   34.477   23.391   +0.00   +0.06   +0.113   3.635       ATOM   70   O22   BDG   9   5.330   33.862   24.548   +0.23   −0.06   −0.113   3.635       ATOM   71   C3   BDG   9   5.864   35.271   22.657   +0.00   +0.06   +0.113   3.635       ATOM   72   O3   BDG   9   6.487   36.159   23.550   +0.24   −0.28   −0.537   3.635       ATOM   73   HO3   BDG   9   7.153   36.656   23.040   +0.12   +0.22   +0.424   3.635       ATOM   74   C4   BDG   9   6.929   34.344   22.015   +0.00   +0.07   +0.113   3.635       ATOM   75   O4   BDG   9   7.804   35.116   21.227   +0.23   −0.32   −0.537   3.635       ATOM   76   HO4   BDG   9   8.472   34.509   20.861   +0.12   +0.27   +0.424   3.635       ATOM   77   C5   BDG   9   6.253   33.227   21.164   −0.01   +0.07   +0.113   3.635       ATOM   78   C6   BDG   9   7.246   32.148   20.645   −0.02   +0.08   +0.113   3.635       ATOM   79   O6   BDG   9   8.157   32.694   19.715   +0.22   −0.40   −0.537   3.635       ATOM   80   H6   BDG   9   8.727   31.975   19.434   +0.12   +0.33   +0.424   3.635       ATOM   81   O   BDG   9   5.237   32.549   21.945   +0.23   −0.15   −0.227   3.635       ATOM   82   C2   MAN   9   1.988   33.270   19.528   −0.23   +0.10   +0.113   3.635       ATOM   83   O2   MAN   9   2.019   34.557   18.928   +0.03   −0.38   −0.537   3.635       ATOM   84   HO2   MAN   9   2.153   34.459   17.911   +0.06   +0.34   +0.424   3.635       ATOM   85   C4   MAN   9   −0.989   29.212   21.608   −0.29   +0.11   +0.113   3.635       ATOM   86   O4   MAN   9   −2.344   29.637   21.652   +0.02   −0.80   −0.537   3.635       ATOM   87   HO4   MAN   9   −2.667   29.854   20.699   +0.09   +0.52   +0.424   3.635       TER       ENDMDL                     MODEL   82       USER   Run = 82       USER   Cluster Rank = 10       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 3.976 A       USER       USER   Estimated Free Energy of Binding = −3.82 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +0.00 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −2.08 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −8.80 kcal/mol       USER   (2) Final Internal Energy of Ligand = +6.72 kcal/mol       USER   (3) Torsional Free Energy = +4.98 kcal/mol       USER       USER       USER   DPF = new_oli.dpf       USER   NEWDPF move mohan_oligo.pdbq       USER   NEWDPF about 0.538000 27.870001 21.982000       USER   NEWDPF tran0 3.160860 29.290699 21.244501       USER   NEWDPF quat0 0.653117 −0.511031 −0.558826 39.979468       USER   NEWDPF ndihe 16       USER   NEWDPF dihe0 74.12 −103.33 5.49 −41.34 −5.08 95.14 11.09 152.81           −16.96 −16.83 −110.81 108.10 124.89 −4.74 −0.29 23.47       USER                                                             USER               Rank   x   y   z   vdW   Elec   q   RMS       ATOM   1   C5   MAN   10   5.749   23.764   17.891   −0.26   +0.12   +0.113   3.976       ATOM   2   HO4   MAN   10   5.882   23.727   20.564   +0.10   +0.54   +0.424   3.976       ATOM   3   O4   MAN   10   5.670   22.830   20.102   +0.06   −0.62   −0.537   3.976       ATOM   4   O5   MAN   10   4.931   24.263   16.807   −0.22   −0.33   −0.227   3.976       ATOM   5   HO2   MAN   10   1.552   23.647   16.880   +0.06   +0.31   +0.424   3.976       ATOM   6   O2   MAN   10   2.354   23.325   17.440   −0.04   −0.36   −0.537   3.976       ATOM   7   C2   MAN   10   2.923   24.423   18.125   −0.45   +0.09   +0.113   3.976       ATOM   8   C1   MAN   10   3.890   25.155   17.212   −0.42   +0.25   +0.227   3.976       ATOM   9   C4   MAN   10   4.880   23.068   18.951   −0.26   +0.11   +0.113   3.976       ATOM   10   O3   MAN   10   2.798   23.177   20.173   −0.01   −0.32   −0.537   3.976       ATOM   11   HO3   MAN   10   2.050   23.789   20.530   +0.01   −0.15   +0.424   3.976       ATOM   12   C3   MAN   10   3.675   23.931   19.353   −0.35   +0.10   +0.113   3.976       ATOM   13   C6   MAN   10   6.774   22.823   17.280   −0.36   +0.12   +0.113   3.976       ATOM   14   O6   MAN   10   6.159   21.878   16.413   +0.10   −0.49   −0.537   3.976       ATOM   15   H6   MAN   10   6.839   21.569   15.704   +0.03   +0.35   +0.424   3.976       ATOM   16   O3   MAN   10   4.388   26.257   17.901   +0.06   −0.22   −0.227   3.976       ATOM   17   C3   MAN   10   3.494   27.367   18.010   −0.28   +0.10   +0.113   3.976       ATOM   18   C2   MAN   10   4.282   28.631   17.680   −0.37   +0.10   +0.113   3.976       ATOM   19   O2   MAN   10   5.498   28.651   18.415   +0.14   −0.48   −0.537   3.976       ATOM   20   HO2   MAN   10   5.765   29.627   18.610   +0.11   +0.37   +0.424   3.976       ATOM   21   C1   MAN   10   3.464   29.857   18.017   −0.38   +0.19   +0.227   3.976       ATOM   22   O4   NAG   10   4.222   30.989   17.791   +0.02   −0.19   −0.227   3.976       ATOM   23   C4   NAG   10   4.093   32.071   18.721   −0.23   +0.09   +0.113   3.976       ATOM   24   C5   NAG   10   4.760   31.661   20.051   −0.08   +0.09   +0.113   3.976       ATOM   25   C6   NAG   10   6.279   31.712   20.024   −0.05   +0.09   +0.113   3.976       ATOM   26   O6   NAG   10   6.790   32.715   20.893   +0.23   −0.37   −0.537   3.976       ATOM   27   H6   NAG   10   6.132   32.861   21.672   +0.12   +0.28   +0.424   3.976       ATOM   28   O5   NAG   10   4.363   32.540   21.094   +0.22   −0.16   −0.227   3.976       ATOM   29   C1   NAG   10   2.968   32.504   21.320   −0.05   +0.08   +0.113   3.976       ATOM   30   C2   NAG   10   2.295   33.190   20.120   −0.15   +0.17   +0.211   3.976       ATOM   31   N2   NAG   10   0.862   33.272   20.291   −0.11   −0.57   −0.650   3.976       ATOM   32   HN2   NAG   10   0.332   32.440   20.583   +0.11   +0.41   +0.440   3.976       ATOM   33   C7   NAG   10   0.224   34.420   20.072   −0.21   +0.26   +0.396   3.976       ATOM   34   O7   NAG   10   0.799   35.449   19.721   +0.11   −0.11   −0.396   3.976       ATOM   35   C8   NAG   10   −1.280   34.431   20.278   −0.19   +0.00   +0.000   3.976       ATOM   36   C3   NAG   10   2.601   32.375   18.870   −0.29   +0.11   +0.113   3.976       ATOM   37   O3   NAG   10   2.155   33.073   17.717   −0.06   −0.66   −0.537   3.976       ATOM   38   HO3   NAG   10   2.767   33.884   17.547   +0.07   +0.39   +0.424   3.976       ATOM   39   O5   MAN   10   3.069   29.812   19.396   +0.11   −0.18   −0.227   3.976       ATOM   40   C5   MAN   10   2.151   28.741   19.639   −0.32   +0.08   +0.113   3.976       ATOM   41   C6   MAN   10   1.467   28.991   20.989   −0.22   +0.08   +0.113   3.976       ATOM   42   O6   MAN   10   2.424   29.334   22.025   +0.19   −0.17   −0.227   3.976       ATOM   43   C1   MAN   10   2.853   28.254   22.829   −0.17   +0.20   +0.227   3.976       ATOM   44   O5   MAN   10   4.276   28.049   22.854   +0.17   −0.22   −0.227   3.976       ATOM   45   C5   MAN   10   5.035   29.017   23.624   −0.06   +0.09   +0.113   3.976       ATOM   46   C6   MAN   10   6.521   28.705   23.467   −0.04   +0.08   +0.113   3.976       ATOM   47   O6   MAN   10   7.066   28.199   24.702   +0.21   −0.15   −0.227   3.976       ATOM   48   C1   MAN   10   7.628   26.919   24.571   −0.13   +0.16   +0.227   3.976       ATOM   49   O5   MAN   10   8.608   26.642   25.575   +0.16   −0.14   −0.227   3.976       ATOM   50   C5   MAN   10   8.110   26.704   26.932   −0.32   +0.06   +0.113   3.976       ATOM   51   C6   MAN   10   9.269   26.379   27.852   −0.40   +0.08   +0.113   3.976       ATOM   52   O6   MAN   10   9.101   25.108   28.465   −0.27   −0.74   −0.537   3.976       ATOM   53   H6   MAN   10   8.106   24.963   28.688   +0.03   +0.49   +0.424   3.976       ATOM   54   C4   MAN   10   6.946   25.727   27.133   −0.46   +0.07   +0.113   3.976       ATOM   55   O4   MAN   10   6.354   25.987   28.395   −0.46   −0.23   −0.537   3.976       ATOM   56   HO4   MAN   10   5.330   25.906   28.317   −0.27   +0.05   +0.424   3.976       ATOM   57   C3   MAN   10   5.884   25.864   26.036   −0.46   +0.09   +0.113   3.976       ATOM   58   O3   MAN   10   4.958   24.792   26.134   −0.13   −0.47   −0.537   3.976       ATOM   59   HO3   MAN   10   3.997   25.165   26.122   −0.03   +0.46   +0.424   3.976       ATOM   60   C2   MAN   10   6.515   25.868   24.640   −0.29   +0.11   +0.113   3.976       ATOM   61   O2   MAN   10   7.040   24.584   24.340   +0.01   −0.43   −0.537   3.976       ATOM   62   HO2   MAN   10   6.508   23.867   24.855   −0.19   +0.22   +0.424   3.976       ATOM   63   C4   MAN   10   4.560   29.025   25.080   −0.10   +0.08   +0.113   3.976       ATOM   64   O4   MAN   10   5.310   29.968   25.832   +0.20   −0.31   −0.537   3.976       ATOM   65   HO4   MAN   10   6.073   29.485   26.328   +0.11   +0.21   +0.424   3.976       ATOM   66   C3   MAN   10   3.081   29.421   25.055   −0.08   +0.08   +0.113   3.976       ATOM   67   O3   MAN   10   2.529   29.626   26.385   +0.19   −0.15   −0.227   3.976       ATOM   68   C1   BDG   10   1.407   30.501   26.508   −0.08   +0.15   +0.227   3.976       ATOM   69   C2   BDG   10   1.357   31.093   27.935   −0.13   +0.06   +0.113   3.976       ATOM   70   O22   BDG   10   0.326   32.082   27.990   +0.21   −0.07   −0.113   3.976       ATOM   71   C3   BDG   10   1.044   29.997   28.981   −0.27   +0.06   +0.113   3.976       ATOM   72   O3   BDG   10   0.855   30.583   30.245   +0.08   −0.17   −0.537   3.976       ATOM   73   HO3   BDG   10   0.691   29.857   30.875   −0.19   −0.03   +0.424   3.976       ATOM   74   C4   BDG   10   −0.205   29.158   28.603   −0.34   +0.09   +0.113   3.976       ATOM   75   O4   BDG   10   −0.331   28.081   29.502   −0.11   −0.55   −0.537   3.976       ATOM   76   HO4   BDG   10   −1.136   27.593   29.252   +0.06   +0.68   +0.424   3.976       ATOM   77   C5   BDG   10   −0.107   28.649   27.134   −0.27   +0.10   +0.113   3.976       ATOM   78   C6   BDG   10   −1.406   27.962   26.623   −0.40   +0.13   +0.113   3.976       ATOM   79   O6   BDG   10   −1.660   26.760   27.318   +0.18   −0.83   −0.537   3.976       ATOM   80   H6   BDG   10   −2.464   26.392   26.946   −0.13   +0.50   +0.424   3.976       ATOM   81   O   BDG   10   0.187   29.752   26.240   +0.19   −0.18   −0.227   3.976       ATOM   82   C2   MAN   10   2.283   28.377   24.260   −0.16   +0.09   +0.113   3.976       ATOM   83   O2   MAN   10   2.368   27.117   24.910   +0.05   −0.56   −0.537   3.976       ATOM   84   HO2   MAN   10   1.649   26.485   24.531   +0.07   +0.45   +0.424   3.976       ATOM   85   C4   MAN   10   2.878   27.405   19.430   −0.34   +0.08   +0.113   3.976       ATOM   86   O4   MAN   10   1.956   26.334   19.577   −0.03   −0.27   −0.537   3.976       ATOM   87   HO4   MAN   10   1.030   26.710   19.824   +0.01   +0.18   +0.424   3.976       TER       ENDMDL                     MODEL   84       USER   Run = 84       USER   Cluster Rank = 11       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 3.445 A       USER       USER   Estimated Free Energy of Binding = −0.46 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +0.46 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −2.05 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −5.44 kcal/mol       USER   (2) Final Internal Energy of Ligand = +3.39 kcal/mol       USER   (3) Torsional Free Energy = +4.98 kcal/mol       USER       USER       USER   DPF = new_oli.dpf       USER   NEWDPF move mohan_oligo.pdbq       USER   NEWDPF about 0.538000 27.870001 21.982000       USER   NEWDPF tran0 4.347370 27.163730 21.896105       USER   NEWDPF quat0 0.996282 0.076147 0.040306 43.401175       USER   NEWDPF ndihe 16       USER   NEWDPF dihe0 −52.06 −10.45 179.33 −19.96 60.12 116.71 −4.34 −92.00           108.31 −87.78 −5.82 63.85 109.95 26.07 −10.80 −8.04       USER                                                             USER               Rank   x   y   z   vdW   Elec   q   RMS       ATOM   1   C5   MAN   11   8.097   24.685   16.577   −0.37   +0.14   +0.113   3.445       ATOM   2   HO4   MAN   11   9.007   24.169   19.042   +0.10   +0.40   +0.424   3.445       ATOM   3   O4   MAN   11   9.111   23.416   18.346   +0.05   −0.56   −0.537   3.445       ATOM   4   O5   MAN   11   6.865   24.888   15.848   −0.01   −0.38   −0.227   3.445       ATOM   5   HO2   MAN   11   4.347   22.577   16.199   +0.01   +0.46   +0.424   3.445       ATOM   6   O2   MAN   11   5.330   22.620   16.501   +0.03   −0.58   −0.537   3.445       ATOM   7   C2   MAN   11   5.496   23.683   17.419   −0.31   +0.13   +0.113   3.445       ATOM   8   C1   MAN   11   5.698   24.987   16.668   −0.09   +0.35   +0.227   3.445       ATOM   9   C4   MAN   11   8.003   23.432   17.463   −0.36   +0.12   +0.113   3.445       ATOM   10   O3   MAN   11   6.569   22.166   18.939   +0.06   −0.53   −0.537   3.445       ATOM   11   HO3   MAN   11   5.764   22.199   19.581   +0.10   +0.45   +0.424   3.445       ATOM   12   C3   MAN   11   6.713   23.421   18.295   −0.26   +0.12   +0.113   3.445       ATOM   13   C6   MAN   11   9.212   24.580   15.551   −0.53   +0.15   +0.113   3.445       ATOM   14   O6   MAN   11   9.078   25.567   14.535   −0.40   −1.00   −0.537   3.445       ATOM   15   H6   MAN   11   8.584   26.386   14.915   +0.07   +0.65   +0.424   3.445       ATOM   16   O3   MAN   11   5.805   26.013   17.602   +0.11   −0.25   −0.227   3.445       ATOM   17   C3   MAN   11   4.678   26.891   17.679   −0.34   +0.11   +0.113   3.445       ATOM   18   C2   MAN   11   5.203   28.292   17.978   −0.26   +0.10   +0.113   3.445       ATOM   19   O2   MAN   11   6.117   28.247   19.066   +0.19   −0.47   −0.537   3.445       ATOM   20   HO2   MAN   11   6.076   29.135   19.586   +0.11   +0.35   +0.424   3.445       ATOM   21   C1   MAN   11   4.056   29.215   18.317   −0.31   +0.19   +0.227   3.445       ATOM   22   O4   NAG   11   4.554   30.455   18.667   +0.11   −0.19   −0.227   3.445       ATOM   23   C4   NAG   11   3.759   31.604   18.346   −0.31   +0.10   +0.113   3.445       ATOM   24   C5   NAG   11   4.573   32.873   18.675   −0.20   +0.09   +0.113   3.445       ATOM   25   C6   NAG   11   5.656   33.195   17.658   −0.14   +0.11   +0.113   3.445       ATOM   26   O6   NAG   11   5.385   34.404   16.961   +0.08   −0.52   −0.537   3.445       ATOM   27   H6   NAG   11   4.829   35.029   17.561   +0.10   +0.32   +0.424   3.445       ATOM   28   O5   NAG   11   3.722   34.011   18.704   +0.13   −0.17   −0.227   3.445       ATOM   29   C1   NAG   11   2.726   33.907   19.702   −0.17   +0.08   +0.113   3.445       ATOM   30   C2   NAG   11   1.726   32.836   19.236   −0.27   +0.22   +0.211   3.445       ATOM   31   N2   NAG   11   0.621   32.705   20.159   −0.12   −0.64   −0.650   3.445       ATOM   32   HN2   NAG   11   0.748   32.950   21.150   +0.11   +0.35   +0.440   3.445       ATOM   33   C7   NAG   11   −0.562   32.269   19.732   −0.28   +0.49   +0.396   3.445       ATOM   34   O7   NAG   11   −0.779   31.960   18.561   +0.02   −0.84   −0.396   3.445       ATOM   35   C8   NAG   11   −1.678   32.165   20.756   −0.18   +0.00   +0.000   3.445       ATOM   36   C3   NAG   11   2.460   31.503   19.148   −0.27   +0.10   +0.113   3.445       ATOM   37   O3   NAG   11   1.621   30.530   18.546   −0.01   −0.49   −0.537   3.445       ATOM   38   HO3   NAG   11   1.518   30.736   17.542   +0.06   +0.44   +0.424   3.445       ATOM   39   O5   MAN   11   3.305   28.674   19.415   +0.10   −0.18   −0.227   3.445       ATOM   40   C5   MAN   11   2.639   27.463   19.041   −0.34   +0.08   +0.113   3.445       ATOM   41   C6   MAN   11   1.558   27.166   20.089   −0.39   +0.06   +0.113   3.445       ATOM   42   O6   MAN   11   1.766   27.924   21.310   +0.09   −0.15   −0.227   3.445       ATOM   43   C1   MAN   11   2.156   27.160   22.433   −0.08   +0.18   +0.227   3.445       ATOM   44   O5   MAN   11   3.548   26.798   22.463   +0.17   −0.33   −0.227   3.445       ATOM   45   C5   MAN   11   4.468   27.873   22.785   −0.14   +0.11   +0.113   3.445       ATOM   46   C6   MAN   11   5.894   27.340   22.683   −0.11   +0.11   +0.113   3.445       ATOM   47   O6   MAN   11   5.887   25.922   22.421   +0.13   −0.33   −0.227   3.445       ATOM   48   C1   MAN   11   6.400   25.165   23.486   −0.19   +0.31   +0.227   3.445       ATOM   49   O5   MAN   11   6.345   23.757   23.239   +0.01   −0.31   −0.227   3.445       ATOM   50   C5   MAN   11   7.082   23.325   22.070   −0.38   +0.12   +0.113   3.445       ATOM   51   C6   MAN   11   6.922   21.822   21.969   −0.47   +0.13   +0.113   3.445       ATOM   52   O6   MAN   11   5.567   21.461   21.740   −0.12   −0.89   −0.537   3.445       ATOM   53   H6   MAN   11   4.949   22.091   22.272   +0.06   +0.81   +0.424   3.445       ATOM   54   C4   MAN   11   8.558   23.723   22.176   −0.29   +0.09   +0.113   3.445       ATOM   55   O4   MAN   11   9.179   23.483   20.924   +0.07   −0.45   −0.537   3.445       ATOM   56   HO4   MAN   11   9.838   24.246   20.715   +0.11   +0.34   +0.424   3.445       ATOM   57   C3   MAN   11   8.731   25.199   22.552   −0.13   +0.09   +0.113   3.445       ATOM   58   O3   MAN   11   10.092   25.455   22.865   +0.20   −0.36   −0.537   3.445       ATOM   59   HO3   MAN   11   10.415   26.285   22.345   +0.12   +0.29   +0.424   3.445       ATOM   60   C2   MAN   11   7.852   25.581   23.748   −0.20   +0.09   +0.113   3.445       ATOM   61   O2   MAN   11   8.333   24.950   24.925   +0.08   −0.32   −0.537   3.445       ATOM   62   HO2   MAN   11   9.347   24.788   24.838   +0.10   +0.25   +0.424   3.445       ATOM   63   C4   MAN   11   4.130   28.465   24.157   −0.12   +0.10   +0.113   3.445       ATOM   64   O4   MAN   11   5.038   29.512   24.472   +0.22   −0.37   −0.537   3.445       ATOM   65   HO4   MAN   11   5.790   29.147   25.074   +0.12   +0.27   +0.424   3.445       ATOM   66   C3   MAN   11   2.704   29.011   24.060   −0.10   +0.09   +0.113   3.445       ATOM   67   O3   MAN   11   2.299   29.749   25.246   +0.21   −0.16   −0.227   3.445       ATOM   68   C1   BDG   11   1.553   30.952   25.053   −0.03   +0.16   +0.227   3.445       ATOM   69   C2   BDG   11   2.520   32.152   24.918   −0.01   +0.07   +0.113   3.445       ATOM   70   O22   BDG   11   1.766   33.315   24.570   +0.23   −0.07   −0.113   3.445       ATOM   71   C3   BDG   11   3.259   32.423   26.250   −0.03   +0.06   +0.113   3.445       ATOM   72   O3   BDG   11   4.012   33.605   26.145   +0.23   −0.29   −0.537   3.445       ATOM   73   HO3   BDG   11   4.482   33.721   26.992   +0.12   +0.21   +0.424   3.445       ATOM   74   C4   BDG   11   2.287   32.530   27.454   −0.06   +0.06   +0.113   3.445       ATOM   75   O4   BDG   11   3.031   32.608   28.647   +0.17   −0.25   −0.537   3.445       ATOM   76   HO4   BDG   11   2.393   32.700   29.377   +0.10   +0.19   +0.424   3.445       ATOM   77   C5   BDG   11   1.308   31.318   27.487   −0.10   +0.07   +0.113   3.445       ATOM   78   C6   BDG   11   0.183   31.452   28.553   −0.13   +0.06   +0.113   3.445       ATOM   79   O6   BDG   11   0.709   31.420   29.862   +0.11   −0.23   −0.537   3.445       ATOM   80   H6   BDG   11   −0.037   31.498   30.460   +0.10   +0.18   +0.424   3.445       ATOM   81   O   BDG   11   0.671   31.154   26.194   +0.22   −0.15   −0.227   3.445       ATOM   82   C2   MAN   11   1.735   27.861   23.744   −0.25   +0.10   +0.113   3.445       ATOM   83   O2   MAN   11   1.751   26.920   24.807   +0.02   −0.54   −0.537   3.445       ATOM   84   HO2   MAN   11   0.940   26.290   24.722   +0.07   +0.40   +0.424   3.445       ATOM   85   C4   MAN   11   3.692   26.382   18.759   −0.32   +0.10   +0.113   3.445       ATOM   86   O4   MAN   11   3.050   25.202   18.297   +0.00   −0.44   −0.537   3.445       ATOM   87   HO4   MAN   11   2.030   25.343   18.298   +0.07   +0.31   +0.424   3.445       TER       ENDMDL                     MODEL   55       USER   Run = 55       USER   Cluster Rank = 12       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 3.732 A       USER       USER   Estimated Free Energy of Binding = +0.22 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +1.45 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −2.03 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −4.76 kcal/mol       USER   (2) Final Internal Energy of Ligand = +2.72 kcal/mol       USER   (3) Torsional Free Energy = +4.98 kcal/mol       USER       USER       USER   DPF = new_oli.dpf       USER   NEWDPF move mohan_oligo.pdbq       USER   NEWDPF about 0.538000 27.870001 21.982000       USER   NEWDPF tran0 −1.041717 29.565840 16.927652       USER   NEWDPF quat0 0.695145 0.716580 −0.057317 −179.977341       USER   NEWDPF ndihe 16       USER   NSWDPF dihe0 122.95 52.93 180.00 −34.66 48.68 36.86 −17.57 −65.43 −74.44           −125.42 118.88 123.27 35.01 20.90 21.35 −28.16       USER                                                             USER               Rank   x   y   z   vdW   Elec   q   RMS       ATOM   1   C5   MAN   12   −6.471   33.404   18.996   −0.13   +0.10   +0.113   3.732       ATOM   2   HO4   MAN   12   −5.371   34.037   16.639   +0.09   +0.43   +0.424   3.732       ATOM   3   O4   MAN   12   −6.398   34.104   16.700   +0.08   −0.49   −0.537   3.732       ATOM   4   O5   MAN   12   −6.714   32.271   19.861   +0.17   −0.24   −0.227   3.732       ATOM   5   HO2   MAN   12   −8.178   29.466   18.523   +0.06   +0.56   +0.424   3.732       ATOM   6   O2   MAN   12   −8.001   30.419   18.177   −0.07   −0.70   −0.537   3.732       ATOM   7   C2   MAN   12   −6.606   30.639   18.094   −0.46   +0.13   +0.113   3.732       ATOM   8   C1   MAN   12   −6.071   31.062   19.451   −0.29   +0.27   +0.227   3.732       ATOM   9   C4   MAN   12   −6.888   33.083   17.551   −0.24   +0.11   +0.113   3.732       ATOM   10   O3   MAN   12   −6.884   31.387   15.831   +0.06   −0.72   −0.537   3.732       ATOM   11   HO3   MAN   12   −6.420   30.542   15.467   +0.05   +0.62   +0.424   3.732       ATOM   12   C3   MAN   12   −6.317   31.737   17.082   −0.45   +0.13   +0.113   3.732       ATOM   13   C6   MAN   12   −7.247   34.578   19.570   −0.06   +0.09   +0.113   3.732       ATOM   14   O6   MAN   12   −6.379   35.524   20.182   +0.22   −0.36   −0.537   3.732       ATOM   15   H6   MAN   12   −6.909   36.084   20.865   +0.12   +0.27   +0.424   3.732       ATOM   16   O3   MAN   12   −4.692   31.217   19.343   +0.09   −0.26   −0.227   3.732       ATOM   17   C3   MAN   12   −3.917   30.511   20.316   −0.17   +0.15   +0.113   3.732       ATOM   18   C2   MAN   12   −3.249   31.545   21.215   −0.13   +0.15   +0.113   3.732       ATOM   19   O2   MAN   12   −2.617   32.543   20.424   +0.15   −0.55   −0.537   3.732       ATOM   20   HO2   MAN   12   −1.794   32.908   20.925   +0.11   +0.39   +0.424   3.732       ATOM   21   C1   MAN   12   −2.224   30.878   22.104   −0.04   +0.29   +0.227   3.732       ATOM   22   O4   NAG   12   −1.571   31.838   22.851   +0.18   −0.22   −0.227   3.732       ATOM   23   C4   NAG   12   −1.834   31.876   24.259   −0.09   +0.10   +0.113   3.732       ATOM   24   C5   NAG   12   −1.753   33.342   24.736   −0.03   +0.08   +0.113   3.732       ATOM   25   C6   NAG   12   −2.966   34.181   24.368   −0.03   +0.08   +0.113   3.732       ATOM   26   O6   NAG   12   −3.696   34.587   25.519   +0.23   −0.36   −0.537   3.732       ATOM   27   H6   NAG   12   −3.057   34.657   26.324   +0.12   +0.26   +0.424   3.732       ATOM   28   O5   NAG   12   −1.662   33.395   26.153   +0.23   −0.15   −0.227   3.732       ATOM   29   C1   NAG   12   −0.500   32.753   26.638   −0.02   +0.07   +0.113   3.732       ATOM   30   C2   NAG   12   −0.698   31.242   26.438   −0.06   +0.16   +0.211   3.732       ATOM   31   N2   NAG   12   0.411   30.485   26.974   −0.04   −0.45   −0.650   3.732       ATOM   32   HN2   NAG   12   1.375   30.820   26.835   +0.11   +0.28   +0.440   3.732       ATOM   33   C7   NAG   12   0.194   29.358   27.646   −0.22   +0.31   +0.396   3.732       ATOM   34   O7   NAG   12   −0.932   28.905   27.846   +0.08   −0.39   −0.396   3.732       ATOM   35   C8   NAG   12   1.407   28.622   28.185   −0.37   +0.00   +0.000   3.732       ATOM   36   C3   NAG   12   −0.811   30.968   24.944   −0.08   +0.10   +0.113   3.732       ATOM   37   O3   NAG   12   −1.179   29.614   24.728   +0.13   −0.56   −0.537   3.732       ATOM   38   HO3   NAG   12   −2.162   29.476   25.003   +0.09   +0.54   +0.424   3.732       ATOM   39   O5   MAN   12   −1.272   30.168   21.297   +0.11   −0.23   −0.227   3.732       ATOM   40   C5   MAN   12   −1.883   29.060   20.627   −0.43   +0.12   +0.113   3.732       ATOM   41   C6   MAN   12   −0.771   28.127   20.130   −0.26   +0.08   +0.113   3.732       ATOM   42   O6   MAN   12   0.499   28.818   20.004   +0.00   −0.17   −0.227   3.732       ATOM   43   C1   MAN   12   1.600   27.998   19.668   −0.38   +0.15   +0.227   3.732       ATOM   44   O5   MAN   12   2.502   28.567   18.702   +0.02   −0.16   −0.227   3.732       ATOM   45   C5   MAN   12   3.354   29.633   19.192   −0.25   +0.09   +0.113   3.732       ATOM   46   C6   MAN   12   4.172   30.178   18.025   −0.33   +0.10   +0.113   3.732       ATOM   47   O6   MAN   12   3.890   31.576   17.817   +0.01   −0.20   −0.227   3.732       ATOM   48   C1   MAN   12   4.271   32.380   18.903   −0.19   +0.18   +0.227   3.732       ATOM   49   O5   MAN   12   5.542   33.005   18.707   +0.15   −0.19   −0.227   3.732       ATOM   50   C5   MAN   12   5.614   33.868   17.547   −0.21   +0.10   +0.113   3.732       ATOM   51   C6   MAN   12   7.014   34.445   17.501   −0.17   +0.11   +0.113   3.732       ATOM   52   O6   MAN   12   7.984   33.430   17.285   +0.14   −0.60   −0.537   3.732       ATOM   53   H6   MAN   12   7.708   32.577   17.792   +0.10   +0.44   +0.424   3.732       ATOM   54   C4   MAN   12   4.556   34.975   17.622   −0.30   +0.08   +0.113   3.732       ATOM   55   O4   MAN   12   4.517   35.645   16.373   +0.04   −0.35   −0.537   3.732       ATOM   56   HO4   MAN   12   3.540   35.862   16.130   −0.25   +0.01   +0.424   3.732       ATOM   57   C3   MAN   12   3.163   34.419   17.943   −0.40   +0.08   +0.113   3.732       ATOM   58   O3   MAN   12   2.278   35.491   18.232   −0.03   −0.24   −0.537   3.732       ATOM   59   HO3   MAN   12   1.415   35.383   17.679   −0.09   +0.11   +0.424   3.732       ATOM   60   C2   MAN   12   3.203   33.455   19.134   −0.21   +0.09   +0.113   3.732       ATOM   61   O2   MAN   12   3.484   34.170   20.328   +0.20   −0.35   −0.537   3.732       ATOM   62   HO2   MAN   12   3.146   35.139   20.236   +0.11   +0.25   +0.424   3.732       ATOM   63   C4   MAN   12   4.209   29.133   20.361   −0.11   +0.09   +0.113   3.732       ATOM   64   O4   MAN   12   5.047   30.177   20.833   +0.22   −0.41   −0.537   3.732       ATOM   65   HO4   MAN   12   5.983   30.085   20.413   +0.12   +0.33   +0.424   3.732       ATOM   66   C3   MAN   12   3.236   28.695   21.459   −0.13   +0.09   +0.113   3.732       ATOM   67   O3   MAN   12   3.907   28.341   22.699   +0.18   −0.20   −0.227   3.732       ATOM   68   C1   BDG   12   3.482   29.002   23.893   −0.09   +0.18   +0.227   3.732       ATOM   69   C2   BDG   12   4.475   30.133   24.248   −0.03   +0.08   +0.113   3.732       ATOM   70   O22   BDG   12   3.951   30.880   25.348   +0.22   −0.07   −0.113   3.732       ATOM   71   C3   BDG   12   5.852   29.557   24.655   −0.05   +0.07   +0.113   3.732       ATOM   72   O3   BDG   12   6.684   30.591   25.116   +0.22   −0.31   −0.537   3.732       ATOM   73   HO3   BDG   12   7.546   30.190   25.332   +0.12   +0.23   +0.424   3.732       ATOM   74   C4   BDG   12   5.735   28.457   25.742   −0.14   +0.07   +0.113   3.732       ATOM   75   O4   BDG   12   6.996   27.864   25.941   +0.17   −0.30   −0.537   3.732       ATOM   76   HO4   BDG   12   6.892   27.199   26.646   +0.10   +0.20   +0.424   3.732       ATOM   77   C5   BDG   12   4.674   27.389   25.340   −0.25   +0.10   +0.113   3.732       ATOM   78   C6   BDG   12   4.365   26.360   26.465   −0.37   +0.08   +0.113   3.732       ATOM   79   O6   BDG   12   5.486   25.549   26.742   −0.08   −0.31   −0.537   3.732       ATOM   80   H6   BDG   12   5.220   24.939   27.433   −0.18   +0.09   +0.424   3.732       ATOM   81   O   BDG   12   3.426   28.034   24.979   +0.15   −0.20   −0.227   3.732       ATOM   82   C2   MAN   12   2.356   27.549   20.938   −0.27   +0.08   +0.113   3.732       ATOM   83   O2   MAN   12   3.170   26.427   20.629   +0.08   −0.43   −0.537   3.732       ATOM   84   HO2   MAN   12   2.577   25.591   20.519   −0.18   +0.11   +0.424   3.732       ATOM   85   C4   MAN   12   −2.894   29.593   19.603   −0.42   +0.12   +0.113   3.732       ATOM   86   O4   MAN   12   −3.576   28.504   18.996   −0.12   −0.45   −0.537   3.732       ATOM   87   HO4   MAN   12   −3.201   27.618   19.362   −0.01   +0.32   +0.424   3.732       TER       ENDMDL                     MODEL   99       USER   Run = 99       USER   Cluster Rank = 13       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 4.594 A       USER       USER   Estimated Free Energy of Binding = −0.77 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +0.27 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −1.88 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −5.75 kcal/mol       USER   (2) Final Internal Energy of Ligand = +3.87 kcal/mol       USER   (3) Torsional Free Energy = +4.98 kcal/mol       USER       USER       USER   DPF = new_oli.dpf       USER   NEWDPF move mohan_oligo.pdbq       USER   NEWDPF about 0.538000 27.870001 21.982000       USER   NEWDPF tran0 −1.365723 29.931822 18.699576       USER   NEWDPF quat0 −0.883084 0.137804 0.448522 146.061609       USER   NEWDPF ndihe 16       USER   NEWDPF dihe0 115.37 −13.69 76.94 −82.80 4.79 −1.12 −12.15 −11.97 −79.35           −59.31 84.08 148.76 24.56 158.71 −14.48 −68.21       USER                                                             USER               Rank   x   y   z   vdW   Elec   q   RMS       ATOM   1   C5   MAN   13   4.773   33.218   18.593   −0.19   +0.09   +0.113   4.594       ATOM   2   HO4   MAN   13   3.194   33.536   16.454   +0.04   +0.43   +0.424   4.594       ATOM   3   O4   MAN   13   3.727   34.364   16.760   −0.02   −0.44   −0.537   4.594       ATOM   4   O5   MAN   13   4.709   33.006   20.023   +0.21   −0.16   −0.227   4.594       ATOM   5   HO2   MAN   13   2.721   35.081   21.906   +0.12   +0.24   +0.424   4.594       ATOM   6   O2   MAN   13   3.028   35.077   20.923   +0.21   −0.31   −0.537   4.594       ATOM   7   C2   MAN   13   2.503   33.938   20.269   −0.13   +0.08   +0.113   4.594       ATOM   8   C1   MAN   13   3.398   32.738   20.525   −0.08   +0.17   +0.227   4.594       ATOM   9   C4   MAN   13   3.834   34.362   18.172   −0.30   +0.08   +0.113   4.594       ATOM   10   O3   MAN   13   1.662   35.359   18.527   +0.00   −0.20   −0.537   4.594       ATOM   11   HO3   MAN   13   0.691   35.201   18.831   −0.21   +0.05   +0.424   4.594       ATOM   12   C3   MAN   13   2.430   34.193   18.771   −0.33   +0.09   +0.113   4.594       ATOM   13   C6   MAN   13   6.223   33.511   18.250   −0.16   +0.10   +0.113   4.594       ATOM   14   O6   MAN   13   7.110   32.679   18.988   +0.20   −0.44   −0.537   4.594       ATOM   15   H6   MAN   13   8.065   33.057   18.928   +0.12   +0.35   +0.424   4.594       ATOM   16   O3   MAN   13   2.822   31.629   19.912   +0.17   −0.18   −0.227   4.594       ATOM   17   C3   MAN   13   3.386   30.366   20.274   −0.12   +0.09   +0.113   4.594       ATOM   18   C2   MAN   13   3.262   29.441   19.068   −0.27   +0.09   +0.113   4.594       ATOM   19   O2   MAN   13   1.936   29.483   18.557   +0.01   −0.40   −0.537   4.594       ATOM   20   HO2   MAN   13   1.701   28.571   18.138   +0.07   +0.24   +0.424   4.594       ATOM   21   C1   MAN   13   3.610   28.024   19.462   −0.24   +0.18   +0.227   4.594       ATOM   22   O4   NAG   13   3.413   27.187   18.381   +0.04   −0.19   −0.227   4.594       ATOM   23   C4   NAG   13   3.770   25.808   18.536   −0.34   +0.10   +0.113   4.594       ATOM   24   C5   NAG   13   5.215   25.613   18.029   −0.25   +0.12   +0.113   4.594       ATOM   25   C6   NAG   13   6.281   26.118   18.987   −0.12   +0.11   +0.113   4.594       ATOM   26   O6   NAG   13   7.071   25.055   19.506   +0.19   −0.52   −0.537   4.594       ATOM   27   H6   NAG   13   7.101   24.284   18.823   +0.11   +0.42   +0.424   4.594       ATOM   28   O5   NAG   13   5.489   24.232   17.839   +0.10   −0.25   −0.227   4.594       ATOM   29   C1   NAG   13   4.644   23.648   16.868   −0.34   +0.14   +0.113   4.594       ATOM   30   C2   NAG   13   3.238   23.561   17.483   −0.42   +0.18   +0.211   4.594       ATOM   31   N2   NAG   13   2.308   22.905   16.591   −0.32   −0.50   −0.650   4.594       ATOM   32   HN2   NAG   13   1.777   23.461   15.906   +0.07   +0.43   +0.440   4.594       ATOM   33   C7   NAG   13   2.135   21.587   16.650   −0.38   +0.17   +0.396   4.594       ATOM   34   O7   NAG   13   2.738   20.868   17.445   +0.08   −0.14   −0.396   4.594       ATOM   35   C8   NAG   13   1.148   20.969   15.677   −0.47   +0.00   +0.000   4.594       ATOM   36   C3   NAG   13   2.747   24.977   17.759   −0.45   +0.10   +0.113   4.594       ATOM   37   O3   NAG   13   1.534   24.932   18.495   −0.11   −0.33   −0.537   4.594       ATOM   38   HO3   NAG   13   1.728   24.626   19.460   +0.02   +0.09   +0.424   4.594       ATOM   39   O5   MAN   13   2.776   27.604   20.552   +0.09   −0.17   −0.227   4.594       ATOM   40   C5   MAN   13   3.065   28.346   21.742   −0.16   +0.09   +0.113   4.594       ATOM   41   C6   MAN   13   2.458   27.595   22.935   −0.25   +0.10   +0.113   4.594       ATOM   42   O6   MAN   13   3.477   27.127   23.854   +0.00   −0.31   −0.227   4.594       ATOM   43   C1   MAN   13   3.007   26.745   25.131   −0.33   +0.27   +0.227   4.594       ATOM   44   O5   MAN   13   3.932   25.960   25.904   −0.15   −0.25   −0.227   4.594       ATOM   45   C5   MAN   13   5.060   26.685   26.458   −0.40   +0.07   +0.113   4.594       ATOM   46   C6   MAN   13   5.979   25.691   27.163   −0.44   +0.06   +0.113   4.594       ATOM   47   O6   MAN   13   6.886   25.085   26.221   −0.03   −0.14   −0.227   4.594       ATOM   48   C1   MAN   13   7.694   26.022   25.556   −0.28   +0.15   +0.227   4.594       ATOM   49   O5   MAN   13   8.510   26.781   26.453   +0.12   −0.13   −0.227   4.594       ATOM   50   C5   MAN   13   9.420   25.988   27.252   −0.37   +0.08   +0.113   4.594       ATOM   51   C6   MAN   13   10.202   26.947   28.126   −0.31   +0.08   +0.113   4.594       ATOM   52   O6   MAN   13   10.521   28.141   27.427   +0.17   −0.30   −0.537   4.594       ATOM   53   H6   MAN   13   10.740   27.917   26.446   +0.12   +0.25   +0.424   4.594       ATOM   54   C4   MAN   13   10.352   25.159   26.360   −0.31   +0.08   +0.113   4.594       ATOM   55   O4   MAN   13   11.059   24.243   27.178   −0.09   −0.49   −0.537   4.594       ATOM   56   HO4   MAN   13   11.136   23.338   26.692   +0.06   +0.25   +0.424   4.594       ATOM   57   C3   MAN   13   9.581   24.388   25.282   −0.07   +0.06   +0.113   4.594       ATOM   58   O3   MAN   13   10.496   23.832   24.349   +0.09   −0.32   −0.537   4.594       ATOM   59   HO3   MAN   13   10.282   22.834   24.210   +0.08   +0.25   +0.424   4.594       ATOM   60   C2   MAN   13   8.587   25.292   24.546   −0.24   +0.07   +0.113   4.594       ATOM   61   O2   MAN   13   9.286   26.234   23.747   +0.20   −0.36   −0.537   4.594       ATOM   62   HO2   MAN   13   10.197   25.840   23.469   +0.11   +0.28   +0.424   4.594       ATOM   63   C4   MAN   13   4.568   27.817   27.366   −0.38   +0.05   +0.113   4.594       ATOM   64   O4   MAN   13   5.675   28.519   27.911   +0.04   −0.11   −0.537   4.594       ATOM   65   HO4   MAN   13   5.877   28.164   28.857   −0.23   −0.16   +0.424   4.594       ATOM   66   C3   MAN   13   3.728   28.748   26.487   −0.20   +0.07   +0.113   4.594       ATOM   67   O3   MAN   13   3.321   29.961   27.179   +0.15   −0.12   −0.227   4.594       ATOM   68   C1   BDG   13   3.533   31.206   26.511   −0.08   +0.13   +0.227   4.594       ATOM   69   C2   BDG   13   3.905   32.297   27.542   −0.10   +0.06   +0.113   4.594       ATOM   70   O22   BDG   13   4.267   33.490   26.843   +0.22   −0.06   −0.113   4.594       ATOM   71   C3   BDG   13   2.710   32.614   28.472   −0.12   +0.05   +0.113   4.594       ATOM   72   O3   BDG   13   3.024   33.709   29.296   +0.19   −0.24   −0.537   4.594       ATOM   73   HO3   BDG   13   2.258   33.853   29.883   +0.11   +0.19   +0.424   4.594       ATOM   74   C4   BDG   13   1.409   32.911   27.682   −0.04   +0.06   +0.113   4.594       ATOM   75   O4   BDG   13   0.333   33.024   28.583   +0.22   −0.29   −0.537   4.594       ATOM   76   HO4   BDG   13   −0.460   33.235   28.058   +0.12   +0.24   +0.424   4.594       ATOM   77   C5   BDG   13   1.136   31.800   26.624   −0.04   +0.07   +0.113   4.594       ATOM   78   C6   BDG   13   −0.046   32.127   25.666   −0.02   +0.08   +0.113   4.594       ATOM   79   O6   BDG   13   −1.275   32.160   26.359   +0.22   −0.38   −0.537   4.594       ATOM   80   H6   BDG   13   −1.952   32.356   25.709   +0.12   +0.32   +0.424   4.594       ATOM   81   O   BDG   13   2.315   31.584   25.809   +0.23   −0.14   −0.227   4.594       ATOM   82   C2   MAN   13   2.523   27.977   25.927   −0.25   +0.09   +0.113   4.594       ATOM   83   O2   MAN   13   1.693   27.550   26.997   +0.00   −0.49   −0.537   4.594       ATOM   84   HO2   MAN   13   0.777   27.258   26.627   +0.09   +0.45   +0.424   4.594       ATOM   85   C4   MAN   13   2.663   29.811   21.526   −0.09   +0.09   +0.113   4.594       ATOM   86   O4   MAN   13   3.030   30.578   22.665   +0.22   −0.39   −0.537   4.594       ATOM   87   HO4   MAN   13   3.444   29.959   23.376   +0.12   +0.31   +0.424   4.594       TER       ENDMDL                     MODEL   8       USER   Run = 8       USER   Cluster Rank = 14       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 3.514 A       USER       USER   Estimated Free Energy of Binding = −4.37 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +6.26e−04 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −1.75 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −9.35 kcal/mol       USER   (2) Final Internal Energy of Ligand = +7.60 kcal/mol       USER   (3) Torsional Free Energy = +4.98 kcal/mol       USER       USER       USER   DPF = new_oli.dpf       USER   NEWDPF move mohan_oligo.pdbq       USER   NEWDPF about 0.538000 27.870001 21.982000       USER   NEWDPF tran0 0.576064 26.670510 22.402362       USER   NEWDPF quat0 −0.768156 0.624230 0.142386 −57.621239       USER   NEWDPF ndihe 16       USER   NEWDPF dihe0 −84.39 0.17 4.20 124.41 41.37 91.95 −29.52 9.45 32.29 −126.75           61.41 −105.77 77.80 93.71 25.51 −23.43       USER                                                             USER               Rank   x   y   z   vdW   Elec   q   RMS       ATOM   1   C5   MAN   14   5.366   22.605   19.400   −0.29   +0.12   +0.113   3.514       ATOM   2   HO4   MAN   14   4.592   21.936   21.873   +0.06   +0.76   +0.424   3.514       ATOM   3   O4   MAN   14   4.765   21.158   21.220   −0.24   −0.86   −0.537   3.514       ATOM   4   O5   MAN   14   4.870   23.220   18.188   +0.12   −0.22   −0.227   3.514       ATOM   5   HO2   MAN   14   1.910   22.087   16.862   +0.05   +0.17   +0.424   3.514       ATOM   6   O2   MAN   14   2.527   21.766   17.621   +0.04   −0.20   −0.537   3.514       ATOM   7   C2   MAN   14   2.556   22.738   18.648   −0.46   +0.05   +0.113   3.514       ATOM   8   C1   MAN   14   3.575   23.813   18.311   −0.36   +0.19   +0.227   3.514       ATOM   9   C4   MAN   14   4.379   21.543   19.913   −0.41   +0.12   +0.113   3.514       ATOM   10   O3   MAN   14   2.042   21.026   20.249   +0.06   −0.41   −0.537   3.514       ATOM   11   HO3   MAN   14   1.096   21.408   20.393   −0.09   +0.01   +0.424   3.514       ATOM   12   C3   MAN   14   2.942   22.084   19.966   −0.51   +0.08   +0.113   3.514       ATOM   13   C6   MAN   14   6.727   22.012   19.075   −0.31   +0.11   +0.113   3.514       ATOM   14   O6   MAN   14   7.596   22.987   18.511   +0.07   −0.53   −0.537   3.514       ATOM   15   H6   MAN   14   7.081   23.867   18.371   +0.11   +0.43   +0.424   3.514       ATOM   16   O3   MAN   14   3.537   24.776   19.315   +0.05   −0.19   −0.227   3.514       ATOM   17   C3   MAN   14   3.270   26.110   18.875   −0.36   +0.09   +0.113   3.514       ATOM   18   C2   MAN   14   4.561   26.911   19.014   −0.21   +0.10   +0.113   3.514       ATOM   19   O2   MAN   14   5.121   26.710   20.305   +0.17   −0.53   −0.537   3.514       ATOM   20   HO2   MAN   14   5.633   27.557   20.593   +0.11   +0.38   +0.424   3.514       ATOM   21   C1   MAN   14   4.286   28.382   18.803   −0.24   +0.19   +0.227   3.514       ATOM   22   O4   NAG   14   5.447   29.100   19.015   +0.17   −0.19   −0.227   3.514       ATOM   23   C4   NAG   14   6.088   29.678   17.871   −0.21   +0.11   +0.113   3.514       ATOM   24   C5   NAG   14   7.113   28.666   17.317   −0.20   +0.12   +0.113   3.514       ATOM   25   C6   NAG   14   6.493   27.519   16.535   −0.34   +0.13   +0.113   3.514       ATOM   26   O6   NAG   14   6.850   27.563   15.159   −0.04   −0.73   −0.537   3.514       ATOM   27   H6   NAG   14   7.769   28.017   15.058   +0.08   +0.63   +0.424   3.514       ATOM   28   O5   NAG   14   8.004   29.309   16.416   +0.11   −0.28   −0.227   3.514       ATOM   29   C1   NAG   14   8.752   30.331   17.043   −0.16   +0.13   +0.113   3.514       ATOM   30   C2   NAG   14   7.784   31.489   17.336   −0.12   +0.25   +0.211   3.514       ATOM   31   N2   NAG   14   8.470   32.622   17.914   −0.07   −0.64   −0.650   3.514       ATOM   32   HN2   NAG   14   8.483   33.523   17.416   +0.11   +0.46   +0.440   3.514       ATOM   33   C7   NAG   14   9.086   32.507   19.089   −0.04   +0.31   +0.396   3.514       ATOM   34   O7   NAG   14   9.107   31.459   19.733   +0.23   −0.30   −0.396   3.514       ATOM   35   C8   NAG   14   9.778   33.741   19.637   −0.02   +0.00   +0.000   3.514       ATOM   36   C3   NAG   14   6.728   30.993   18.317   −0.15   +0.10   +0.113   3.514       ATOM   37   O3   NAG   14   5.712   31.973   18.469   +0.14   −0.47   −0.537   3.514       ATOM   38   HO3   NAG   14   5.143   32.015   17.611   +0.08   +0.39   +0.424   3.514       ATOM   39   O5   MAN   14   3.276   28.823   19.722   +0.13   −0.18   −0.227   3.514       ATOM   40   C5   MAN   14   2.011   28.218   19.432   −0.35   +0.08   +0.113   3.514       ATOM   41   C6   MAN   14   0.919   29.017   20.158   −0.34   +0.08   +0.113   3.514       ATOM   42   O6   MAN   14   1.022   30.439   19.889   +0.08   −0.20   −0.227   3.514       ATOM   43   C1   MAN   14   0.723   31.282   20.984   −0.13   +0.19   +0.227   3.514       ATOM   44   O5   MAN   14   −0.658   31.671   21.086   +0.17   −0.21   −0.227   3.514       ATOM   45   C5   MAN   14   −1.568   30.637   21.541   −0.21   +0.12   +0.113   3.514       ATOM   46   C6   MAN   14   −2.990   31.190   21.502   +0.09   +0.16   +0.113   3.514       ATOM   47   O6   MAN   14   −3.361   31.538   20.153   +0.11   −0.27   −0.227   3.514       ATOM   48   C1   MAN   14   −4.724   31.853   20.023   −0.22   +0.27   +0.227   3.514       ATOM   49   O5   MAN   14   −4.981   32.746   18.936   +0.15   −0.23   −0.227   3.514       ATOM   50   C5   MAN   14   −4.577   32.245   17.639   −0.29   +0.14   +0.113   3.514       ATOM   51   C6   MAN   14   −4.929   33.306   16.617   −0.34   +0.13   +0.113   3.514       ATOM   52   O6   MAN   14   −5.992   32.881   15.776   −0.06   −0.58   −0.537   3.514       ATOM   53   H6   MAN   14   −5.892   31.874   15.579   +0.06   +0.49   +0.424   3.514       ATOM   54   C4   MAN   14   −5.273   30.915   17.326   −0.56   +0.13   +0.113   3.514       ATOM   55   O4   MAN   14   −4.679   30.360   16.165   −0.16   −0.63   −0.537   3.514       ATOM   56   HO4   MAN   14   −4.587   29.341   16.279   −0.06   +0.43   +0.424   3.514       ATOM   57   C3   MAN   14   −5.154   29.916   18.484   −0.53   +0.12   +0.113   3.514       ATOM   58   O3   MAN   14   −6.004   28.805   18.242   −0.16   −0.54   −0.537   3.514       ATOM   59   HO3   MAN   14   −5.472   27.931   18.371   −0.26   +0.19   +0.424   3.514       ATOM   60   C2   MAN   14   −5.524   30.561   19.823   −0.33   +0.15   +0.113   3.514       ATOM   61   O2   MAN   14   −6.916   30.842   19.858   +0.07   −0.67   −0.537   3.514       ATOM   62   HO2   MAN   14   −7.416   30.176   19.252   +0.09   +0.51   +0.424   3.514       ATOM   63   C4   MAN   14   −1.144   30.130   22.923   −0.17   +0.12   +0.113   3.514       ATOM   64   O4   MAN   14   −2.042   29.123   23.368   −0.22   −0.94   −0.537   3.514       ATOM   65   HO4   MAN   14   −2.745   29.541   23.995   +0.16   +0.98   +0.424   3.514       ATOM   66   C3   MAN   14   0.264   29.552   22.763   −0.14   +0.09   +0.113   3.514       ATOM   67   O3   MAN   14   0.740   28.885   23.965   +0.18   −0.18   −0.227   3.514       ATOM   68   C1   BDG   14   0.943   27.472   23.901   −0.32   +0.19   +0.227   3.514       ATOM   69   C2   BDG   14   −0.155   26.748   24.715   −0.49   +0.10   +0.113   3.514       ATOM   70   O22   BDG   14   −0.029   25.339   24.509   −0.10   −0.09   −0.113   3.514       ATOM   71   C3   BDG   14   −0.010   27.040   26.227   −0.47   +0.12   +0.113   3.514       ATOM   72   O3   BDG   14   −0.921   26.254   26.954   −0.13   −0.68   −0.537   3.514       ATOM   73   HO3   BDG   14   −0.817   26.491   27.894   +0.01   +0.80   +0.424   3.514       ATOM   74   C4   BDG   14   1.429   26.783   26.744   −0.50   +0.12   +0.113   3.514       ATOM   75   O4   BDG   14   1.531   27.227   28.077   −0.34   −0.61   −0.537   3.514       ATOM   76   HO4   BDG   14   2.436   27.028   28.377   +0.02   +0.30   +0.424   3.514       ATOM   77   C5   BDG   14   2.479   27.495   25.839   −0.32   +0.10   +0.113   3.514       ATOM   78   C6   BDG   14   3.952   27.128   26.182   −0.36   +0.09   +0.113   3.514       ATOM   79   O6   BDG   14   4.316   27.606   27.460   +0.01   −0.24   −0.537   3.514       ATOM   80   H6   BDG   14   5.230   27.352   27.597   +0.07   +0.13   +0.424   3.514       ATOM   81   O   BDG   14   2.255   27.153   24.448   +0.05   −0.24   −0.227   3.514       ATOM   82   C2   MAN   14   1.225   30.660   22.306   −0.07   +0.09   +0.113   3.514       ATOM   83   O2   MAN   14   1.297   31.669   23.303   +0.23   −0.38   −0.537   3.514       ATOM   84   HO2   MAN   14   2.109   32.276   23.121   +0.12   +0.29   +0.424   3.514       ATOM   85   C4   MAN   14   2.107   26.710   19.702   −0.38   +0.06   +0.113   3.514       ATOM   86   O4   MAN   14   0.887   26.083   19.330   −0.05   −0.25   −0.537   3.514       ATOM   87   HO4   MAN   14   0.219   26.796   19.005   +0.18   +0.26   +0.424   3.514       TER       ENDMDL                     MODEL   88       USER   Run = 88       USER   Cluster Rank = 15       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 4.209 A       USER       USER   Estimated Free Energy of Binding = −2.37 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +0.02 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −1.75 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −7.35 kcal/mol       USER   (2) Final Internal Energy of Ligand = +5.60 kcal/mol       USER   (3) Torsional Free Energy = +4.98 kcal/mol       USER       USER       USER   DPF = new_oli.dpf       USER   NEWDPF move mohan_oligo.pdbq       USER   NEWDPF about 0.538000 27.870001 21.982000       USER   NEWDPF tran0 2.732461 31.342615 23.008132       USER   NEWDPF quat0 −0.815776 0.577094 0.038369 73.064788       USER   NEWDPF ndihe 16       USER   NEWDPF dihe0 −23.72 112.74 −155.26 −4.74 39.56 116.70 4.83 135.75 27.70           −73.11 16.25 113.48 −34.80 −39.86 36.54 33.16       USER                                                             USER               Rank   x   y   z   vdW   Elec   q   RMS       ATOM   1   C5   MAN   15   6.666   25.774   24.424   −0.28   +0.11   +0.113   4.209       ATOM   2   HO4   MAN   15   7.945   27.984   23.619   +0.12   +0.30   +0.424   4.209       ATOM   3   O4   MAN   15   8.407   27.427   24.354   +0.21   −0.36   −0.537   4.209       ATOM   4   O5   MAN   15   5.490   25.351   25.152   −0.21   −0.30   −0.227   4.209       ATOM   5   HO2   MAN   15   4.892   26.718   28.246   −0.13   +0.05   +0.424   4.209       ATOM   6   O2   MAN   15   5.681   26.752   27.586   −0.06   −0.17   −0.537   4.209       ATOM   7   C2   MAN   15   5.273   27.400   26.397   −0.30   +0.07   +0.113   4.209       ATOM   8   C1   MAN   15   4.583   26.406   25.479   −0.31   +0.26   +0.227   4.209       ATOM   9   C4   MAN   15   7.426   26.860   25.204   −0.18   +0.08   +0.113   4.209       ATOM   10   O3   MAN   15   7.182   28.845   26.560   +0.16   −0.23   −0.537   4.209       ATOM   11   HO3   MAN   15   6.585   29.652   26.791   +0.11   +0.18   +0.424   4.209       ATOM   12   C3   MAN   15   6.486   27.976   25.682   −0.15   +0.07   +0.113   4.209       ATOM   13   C6   MAN   15   7.516   24.536   24.189   −0.34   +0.08   +0.113   4.209       ATOM   14   O6   MAN   15   8.536   24.780   23.229   +0.14   −0.40   −0.537   4.209       ATOM   15   H6   MAN   15   9.105   25.583   23.530   +0.11   +0.29   +0.424   4.209       ATOM   16   O3   MAN   15   4.150   27.090   24.346   −0.10   −0.30   −0.227   4.209       ATOM   17   C3   MAN   15   3.118   28.054   24.569   −0.19   +0.10   +0.113   4.209       ATOM   18   C2   MAN   15   1.787   27.396   24.222   −0.31   +0.11   +0.113   4.209       ATOM   19   O2   MAN   15   1.874   26.761   22.953   +0.06   −0.45   −0.537   4.209       ATOM   20   HO2   MAN   15   0.950   26.776   22.498   −0.16   +0.16   +0.424   4.209       ATOM   21   C1   MAN   15   0.686   28.431   24.197   −0.20   +0.19   +0.227   4.209       ATOM   22   O4   NAG   15   −0.495   27.834   23.800   +0.06   −0.20   −0.227   4.209       ATOM   23   C4   NAG   15   −1.717   28.530   24.077   −0.31   +0.15   +0.113   4.209       ATOM   24   C5   NAG   15   −1.617   29.953   23.487   −0.13   +0.15   +0.113   4.209       ATOM   25   C6   NAG   15   −1.790   30.011   21.978   −0.15   +0.14   +0.113   4.209       ATOM   26   O6   NAG   15   −2.976   30.703   21.607   +0.39   −0.83   −0.537   4.209       ATOM   27   H6   NAG   15   −3.208   31.398   22.331   +0.10   +0.64   +0.424   4.209       ATOM   28   O5   NAG   15   −2.639   30.782   24.024   +0.22   −0.31   −0.227   4.209       ATOM   29   C1   NAG   15   −2.529   30.923   25.426   −0.15   +0.11   +0.113   4.209       ATOM   30   C2   NAG   15   −2.922   29.575   26.051   −0.27   +0.24   +0.211   4.209       ATOM   31   N2   NAG   15   −2.914   29.636   27.495   −0.16   −0.65   −0.650   4.209       ATOM   32   HN2   NAG   15   −2.500   30.450   27.972   −0.11   +0.37   +0.440   4.209       ATOM   33   C7   NAG   15   −3.440   28.647   28.213   −0.40   +0.48   +0.396   4.209       ATOM   34   O7   NAG   15   −3.949   27.649   27.705   +0.07   −0.56   −0.396   4.209       ATOM   35   C8   NAG   15   −3.402   28.785   29.724   −0.44   +0.00   +0.000   4.209       ATOM   36   C3   NAG   15   −1.917   28.525   25.593   −0.35   +0.14   +0.113   4.209       ATOM   37   O3   NAG   15   −2.349   27.234   25.997   −0.19   −0.68   −0.537   4.209       ATOM   38   HO3   NAG   15   −3.163   26.951   25.433   +0.05   +0.73   +0.424   4.209       ATOM   39   O5   MAN   15   1.026   29.479   23.278   +0.19   −0.18   −0.227   4.209       ATOM   40   C5   MAN   15   2.156   30.227   23.738   −0.04   +0.08   +0.113   4.209       ATOM   41   C6   MAN   15   2.212   31.545   22.953   −0.02   +0.08   +0.113   4.209       ATOM   42   O6   MAN   15   2.855   31.379   21.663   +0.22   −0.16   −0.227   4.209       ATOM   43   C1   MAN   15   1.981   31.366   20.552   −0.13   +0.18   +0.227   4.209       ATOM   44   O5   MAN   15   2.341   32.270   19.492   +0.13   −0.20   −0.227   4.209       ATOM   45   C5   MAN   15   3.482   31.873   18.690   −0.27   +0.10   +0.113   4.209       ATOM   46   C6   MAN   15   3.778   32.980   17.682   −0.34   +0.10   +0.113   4.209       ATOM   47   O6   MAN   15   3.128   34.206   18.073   +0.02   −0.18   −0.227   4.209       ATOM   48   C1   MAN   15   3.605   35.327   17.374   −0.35   +0.13   +0.227   4.209       ATOM   49   O5   MAN   15   2.923   36.532   17.732   +0.05   −0.08   −0.227   4.209       ATOM   50   C5   MAN   15   3.022   36.883   19.133   −0.21   +0.05   +0.113   4.209       ATOM   51   C6   MAN   15   2.256   38.176   19.328   −0.16   +0.04   +0.113   4.209       ATOM   52   O6   MAN   15   0.892   37.927   19.635   +0.13   −0.07   −0.537   4.209       ATOM   53   H6   MAN   15   0.560   37.115   19.096   −0.18   −0.17   +0.424   4.209       ATOM   54   C4   MAN   15   4.487   37.032   19.558   −0.08   +0.06   +0.113   4.209       ATOM   55   O4   MAN   15   4.536   37.150   20.970   +0.22   −0.28   −0.537   4.209       ATOM   56   HO4   MAN   15   5.342   36.620   21.331   +0.12   +0.23   +0.424   4.209       ATOM   57   C3   MAN   15   5.338   35.835   19.119   −0.08   +0.07   +0.113   4.209       ATOM   58   O3   MAN   15   6.713   36.127   19.325   +0.22   −0.35   −0.537   4.209       ATOM   59   HO3   MAN   15   7.157   35.350   19.836   +0.12   +0.28   +0.424   4.209       ATOM   60   C2   MAN   15   5.105   35.490   17.644   −0.24   +0.08   +0.113   4.209       ATOM   61   O2   MAN   15   5.640   36.513   16.816   +0.13   −0.39   −0.537   4.209       ATOM   62   HO2   MAN   15   6.423   36.973   17.301   +0.11   +0.30   +0.424   4.209       ATOM   63   C4   MAN   15   3.226   30.507   18.044   −0.40   +0.10   +0.113   4.209       ATOM   64   O4   MAN   15   4.342   30.126   17.254   +0.01   −0.46   −0.537   4.209       ATOM   65   HO4   MAN   15   4.165   30.364   16.268   +0.13   +0.32   +0.424   4.209       ATOM   66   C3   MAN   15   3.022   29.513   19.190   −0.27   +0.09   +0.113   4.209       ATOM   67   O3   MAN   15   2.924   28.136   18.732   +0.03   −0.17   −0.227   4.209       ATOM   68   C1   BDG   15   3.418   27.114   19.600   −0.29   +0.18   +0.227   4.209       ATOM   69   C2   BDG   15   4.705   26.499   19.005   −0.21   +0.10   +0.113   4.209       ATOM   70   O22   BDG   15   5.269   25.595   19.958   +0.14   −0.12   −0.113   4.209       ATOM   71   C3   BDG   15   4.400   25.718   17.705   −0.35   +0.12   +0.113   4.209       ATOM   72   O3   BDG   15   5.555   25.045   17.270   +0.01   −0.67   −0.537   4.209       ATOM   73   HO3   BDG   15   5.325   24.593   16.436   +0.02   +0.80   +0.424   4.209       ATOM   74   C4   BDG   15   3.241   24.702   17.884   −0.43   +0.10   +0.113   4.209       ATOM   75   O4   BDG   15   2.906   24.153   16.632   +0.02   −0.56   −0.537   4.209       ATOM   76   HO4   BDG   15   2.196   23.503   16.784   +0.07   +0.35   +0.424   4.209       ATOM   77   C5   BDG   15   2.004   25.382   18.543   −0.33   +0.08   +0.113   4.209       ATOM   78   C6   BDG   15   0.873   24.385   18.928   −0.56   +0.04   +0.113   4.209       ATOM   79   O6   BDG   15   0.292   23.800   17.782   −0.13   −0.20   −0.537   4.209       ATOM   80   H6   BDG   15   −0.396   23.209   18.094   −0.24   −0.21   +0.424   4.209       ATOM   81   O   BDG   15   2.400   26.083   19.749   +0.03   −0.12   −0.227   4.209       ATOM   82   C2   MAN   15   1.796   29.929   20.018   −0.24   +0.09   +0.113   4.209       ATOM   83   O2   MAN   15   0.633   29.875   19.205   +0.03   −0.45   −0.537   4.209       ATOM   84   HO2   MAN   15   −0.206   29.908   19.802   +0.08   +0.38   +0.424   4.209       ATOM   85   C4   MAN   15   3.394   29.320   23.722   −0.07   +0.09   +0.113   4.209       ATOM   86   O4   MAN   15   4.504   30.022   24.265   +0.22   −0.36   −0.537   4.209       ATOM   87   HO4   MAN   15   4.220   30.983   24.504   +0.12   +0.27   +0.424   4.209       TER       ENDMDL                     MODEL   58       USER   Run = 58       USER   Cluster Rank = 16       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 3.787 A       USER       USER   Estimated Free Energy of Binding = −3.38 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +0.00 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −1.68 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −8.36 kcal/mol       USER   (2) Final Internal Energy of Ligand = +6.69 kcal/mol       USER   (3) Torsional Free Energy = +4.98 kcal/mol       USER       USER       USER   DPF = new_oli.dpf       USER   NEWDPF move mohan_oligo.pdbq       USER   NEWDPF about 0.538000 27.870001 21.982000       USER   NEWDPF tran0 2.722859 27.133442 23.362630       USER   NEWDPF quat0 −0.819265 0.093724 0.565704 −55.508895       USER   NEWDPF ndihe 16       USER   NEWDPF dihe0 0.64 93.30 −179.73 −31.22 −24.02 106.56 144.05 −73.89           113.03 −101.20 −176.61 −178.15 −2.23 −152.26 34.42 −70.96       USER                                                             USER               Rank   x   y   z   vdW   Elec   q   RMS       ATOM   1   C5   MAN   16   4.185   23.354   17.699   −0.33   +0.11   +0.113   3.787       ATOM   2   HO4   MAN   16   4.807   22.273   20.068   +0.10   +0.49   +0.424   3.787       ATOM   3   O4   MAN   16   4.441   21.630   19.351   +0.08   −0.52   −0.537   3.787       ATOM   4   O5   MAN   16   3.223   24.240   17.080   −0.03   −0.23   −0.227   3.787       ATOM   5   HO2   MAN   16   −0.122   23.653   17.594   −0.23   +0.14   +0.424   3.787       ATOM   6   O2   MAN   16   0.740   23.136   17.812   +0.18   −0.02   −0.537   3.787       ATOM   7   C2   MAN   16   1.514   23.877   18.735   −0.60   +0.04   +0.113   3.787       ATOM   8   C1   MAN   16   2.352   24.905   17.996   −0.42   +0.18   +0.227   3.787       ATOM   9   C4   MAN   16   3.473   22.301   18.564   −0.35   +0.08   +0.113   3.787       ATOM   10   O3   MAN   16   1.669   21.929   20.129   −0.10   −0.05   −0.537   3.787       ATOM   11   HO3   MAN   16   1.054   22.354   20.837   +0.19   −0.34   +0.424   3.787       ATOM   12   O3   MAN   16   2.438   22.941   19.501   −0.45   +0.05   +0.113   3.787       ATOM   13   C6   MAN   16   4.997   22.725   16.581   −0.23   +0.12   +0.113   3.787       ATOM   14   O6   MAN   16   6.337   22.475   16.989   +0.05   −0.55   −0.537   3.787       ATOM   15   H6   MAN   16   6.372   21.608   17.542   +0.09   +0.41   +0.424   3.787       ATOM   16   O3   MAN   16   3.057   25.648   18.939   +0.02   −0.17   −0.227   3.787       ATOM   17   C3   MAN   16   3.738   26.797   18.429   −0.33   +0.10   +0.113   3.787       ATOM   18   C2   MAN   16   5.206   26.423   18.248   −0.22   +0.11   +0.113   3.787       ATOM   19   O2   MAN   16   5.697   25.797   19.426   +0.18   −0.54   −0.537   3.787       ATOM   20   HO2   MAN   16   6.701   26.001   19.530   +0.11   +0.40   +0.424   3.787       ATOM   21   C1   MAN   16   6.025   27.658   17.951   −0.20   +0.22   +0.227   3.787       ATOM   22   O4   NAG   16   7.360   27.314   17.872   +0.18   −0.22   −0.227   3.787       ATOM   23   C4   NAG   16   8.118   27.841   16.776   −0.21   +0.13   +0.113   3.787       ATOM   24   C5   NAG   16   9.317   26.906   16.512   −0.23   +0.13   +0.113   3.787       ATOM   25   C6   NAG   16   8.953   25.618   15.792   −0.43   +0.15   +0.113   3.787       ATOM   26   O6   NAG   16   9.524   25.560   14.491   −0.25   −1.00   −0.537   3.787       ATOM   27   H6   NAG   16   10.397   26.108   14.475   +0.08   +0.72   +0.424   3.787       ATOM   28   O5   NAG   16   10.274   27.554   15.685   +0.10   −0.30   −0.227   3.787       ATOM   29   C1   NAG   16   10.801   28.718   16.287   −0.15   +0.12   +0.113   3.787       ATOM   30   C2   NAG   16   9.686   29.776   16.286   −0.18   +0.25   +0.211   3.787       ATOM   31   N2   NAG   16   10.150   31.037   16.819   −0.06   −0.70   −0.650   3.787       ATOM   32   HN2   NAG   16   10.804   31.049   17.613   +0.12   +0.39   +0.440   3.787       ATOM   33   C7   NAG   16   9.736   32.185   16.286   −0.18   +0.53   +0.396   3.787       ATOM   34   O7   NAG   16   8.956   32.238   15.336   −0.16   −0.89   −0.396   3.787       ATOM   35   C8   NAG   16   10.271   33.469   16.893   −0.10   +0.00   +0.000   3.787       ATOM   36   C3   NAG   16   8.540   29.263   17.150   −0.16   +0.12   +0.113   3.787       ATOM   37   O3   NAG   16   7.419   30.125   17.025   +0.13   −0.62   −0.537   3.787       ATOM   38   HO3   NAG   16   6.997   30.008   16.092   +0.12   +0.61   +0.424   3.787       ATOM   39   O5   MAN   16   5.839   28.626   18.994   +0.18   −0.20   −0.227   3.787       ATOM   40   C5   MAN   16   4.499   29.128   19.005   −0.20   +0.09   +0.113   3.787       ATOM   41   C6   MAN   16   4.474   30.415   19.839   −0.11   +0.09   +0.113   3.787       ATOM   42   O6   MAN   16   3.258   31.177   19.623   +0.16   −0.18   −0.227   3.787       ATOM   43   C1   MAN   16   2.670   31.716   20.789   −0.09   +0.17   +0.227   3.787       ATOM   44   O5   MAN   16   1.298   32.123   20.639   +0.18   −0.19   −0.227   3.787       ATOM   45   C5   MAN   16   0.329   31.046   20.562   −0.20   +0.10   +0.113   3.787       ATOM   46   C6   MAN   16   −1.050   31.650   20.314   −0.24   +0.12   +0.113   3.787       ATOM   47   O6   MAN   16   −2.061   30.623   20.323   +0.08   −0.25   −0.227   3.787       ATOM   48   C1   MAN   16   −2.589   30.360   19.048   −0.24   +0.27   +0.227   3.787       ATOM   49   O5   MAN   16   −3.376   29.166   19.012   −0.09   −0.23   −0.227   3.787       ATOM   50   C5   MAN   16   −4.515   29.173   19.905   −0.52   +0.13   +0.113   3.787       ATOM   51   C6   MAN   16   −5.230   27.849   19.730   −0.71   +0.10   +0.113   3.787       ATOM   52   O6   MAN   16   −4.421   26.763   20.159   −0.18   −0.37   −0.537   3.787       ATOM   53   H6   MAN   16   −3.438   26.947   19.907   −0.15   +0.25   +0.424   3.787       ATOM   54   C4   MAN   16   −5.443   30.354   19.599   −0.38   +0.14   +0.113   3.787       ATOM   55   O4   MAN   16   −6.410   30.445   20.632   −0.08   −0.87   −0.537   3.787       ATOM   56   HO4   MAN   16   −6.577   31.436   20.859   +0.09   +0.64   +0.424   3.787       ATOM   57   C3   MAN   16   −4.677   31.678   19.502   −0.26   +0.13   +0.113   3.787       ATOM   58   O3   MAN   16   −5.535   32.688   18.990   +0.16   −0.54   −0.537   3.787       ATOM   59   HO3   MAN   16   −5.484   33.521   19.595   +0.11   +0.38   +0.424   3.787       ATOM   60   C2   MAN   16   −3.445   31.550   18.600   −0.37   +0.14   +0.113   3.787       ATOM   61   O2   MAN   16   −3.847   31.378   17.250   −0.03   −0.73   −0.537   3.787       ATOM   62   HO2   MAN   16   −4.764   31.825   17.105   +0.08   +0.52   +0.424   3.787       ATOM   63   C4   MAN   16   0.402   30.178   21.822   −0.13   +0.09   +0.113   3.787       ATOM   64   O4   MAN   16   −0.553   29.129   21.746   +0.11   −0.48   −0.537   3.787       ATOM   65   HO4   MAN   16   −1.402   29.398   22.263   +0.10   +0.50   +0.424   3.787       ATOM   66   C3   MAN   16   1.820   29.602   21.876   −0.11   +0.09   +0.113   3.787       ATOM   67   O3   MAN   16   1.992   28.625   22.939   +0.16   −0.18   −0.227   3.787       ATOM   68   C1   BDG   16   2.041   29.111   24.282   −0.10   +0.18   +0.227   3.787       ATOM   69   C2   BDG   16   2.389   27.953   25.246   −0.23   +0.10   +0.113   3.787       ATOM   70   O22   BDG   16   2.589   28.487   26.557   +0.14   −0.08   −0.113   3.787       ATOM   71   C3   BDG   16   1.243   26.916   25.305   −0.43   +0.11   +0.113   3.787       ATOM   72   O3   BDG   16   1.517   25.959   26.297   −0.13   −0.62   −0.537   3.787       ATOM   73   HO3   BDG   16   0.788   25.311   26.279   +0.03   +0.53   +0.424   3.787       ATOM   74   C4   BDG   16   −0.135   27.572   25.581   −0.35   +0.11   +0.113   3.787       ATOM   75   O4   BDG   16   −1.146   26.601   25.455   −0.08   −0.52   −0.537   3.787       ATOM   76   HO4   BDG   16   −1.992   27.039   25.659   +0.07   +0.49   +0.424   3.787       ATOM   77   C5   BDG   16   −0.385   28.766   24.611   −0.20   +0.10   +0.113   3.787       ATOM   78   C6   BDG   16   −1.660   29.591   24.950   −0.21   +0.13   +0.113   3.787       ATOM   79   O6   BDG   16   −2.832   28.828   24.761   −0.01   −0.99   −0.537   3.787       ATOM   80   H6   BDG   16   −3.570   29.399   24.979   +0.09   +0.71   +0.424   3.787       ATOM   81   O   BDG   16   0.745   29.674   24.633   +0.20   −0.18   −0.227   3.787       ATOM   82   C2   MAN   16   2.836   30.749   21.983   −0.05   +0.08   +0.113   3.787       ATOM   83   O2   MAN   16   2.626   31.459   23.195   +0.23   −0.37   −0.537   3.787       ATOM   84   HO2   MAN   16   3.442   32.057   23.390   +0.12   +0.27   +0.424   3.787       ATOM   85   C4   MAN   16   3.544   27.991   19.396   −0.26   +0.09   +0.113   3.787       ATOM   86   O4   MAN   16   2.202   28.450   19.320   +0.02   −0.38   −0.537   3.787       ATOM   87   HO4   MAN   16   2.194   29.446   19.057   +0.08   +0.32   +0.424   3.787       TER       ENDMDL                     MODEL   34       USER   Run = 34       USER   Cluster Rank = 17       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 3.802 A       USER       USER   Estimated Free Energy of Binding = +2.25 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +44.25 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −1.66 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −2.74 kcal/mol       USER   (2) Final Internal Energy of Ligand = +1.07 kcal/mol       USER   (3) Torsional Free Energy = +4.98 kcal/mol       USER       USER       USER   DPF = new_oli.dpf       USER   NEWDPF move mohan_oligo.pdbq       USER   NEWDPF about 0.538000 27.870001 21.982000       USER   NEWDPF tran0 1.594402 26.475761 23.221122       USER   NEWDPF quat0 −0.988132 0.030134 0.150624 −44.250026       USER   NEWDPF ndihe 16       USER   NEWDPF dihe0 120.90 61.79 −179.98 −10.77 2.30 36.26 25.09 −17.08 31.77           −16.96 −16.15 82.83 67.17 100.89 23.62 −37.06       USER                                                             USER               Rank   x   y   z   vdW   Elec   q   RMS       ATOM   1   C5   MAN   17   5.004   23.447   17.958   −0.28   +0.12   +0.113   3.802       ATOM   2   HO4   MAN   17   5.767   22.780   20.436   +0.10   +0.52   +0.424   3.802       ATOM   3   O4   MAN   17   5.762   22.023   19.737   +0.06   −0.57   −0.537   3.802       ATOM   4   O5   MAN   17   3.836   23.850   17.206   +0.00   −0.24   −0.227   3.802       ATOM   5   HO2   MAN   17   0.971   21.976   17.490   −0.31   −0.21   +0.424   3.802       ATOM   6   O2   MAN   17   1.942   21.858   17.811   +0.10   −0.03   −0.537   3.802       ATOM   7   C2   MAN   17   2.258   22.875   18.741   −0.50   +00.4   +0.113   3.802       ATOM   8   C1   MAN   17   2.684   24.132   18.004   −0.48   +0.17   +0.227   3.802       ATOM   9   C4   MAN   17   4.690   22.222   18.832   −0.28   +0.11   +0.113   3.802       ATOM   10   O3   MAN   17   3.039   21.198   20.270   −0.21   −0.52   −0.537   3.802       ATOM   11   HO3   MAN   17   2.237   21.358   20.896   −0.06   +0.42   +0.424   3.802       ATOM   12   C3   MAN   17   3.397   22.416   19.638   −0.44   +0.09   +0.113   3.602       ATOM   13   C6   MAN   17   6.108   23.168   16.953   −0.34   +0.13   +0.113   3.802       ATOM   14   O6   MAN   17   7.193   24.075   17.107   +0.07   −0.63   −0.537   3.602       ATOM   15   H6   MAN   17   7.746   24.098   16.240   +0.09   +0.54   +0.424   3.802       ATOM   16   O3   MAN   17   2.935   25.124   18.948   +0.01   −0.16   −0.227   3.802       ATOM   17   C3   MAN   17   2.424   26.420   18.627   −0.15   +0.08   +0.113   3.802       ATOM   18   C2   MAN   17   3.614   27.327   18.330   −0.33   +0.09   +0.113   3.802       ATOM   19   O2   MAN   17   4.587   27.206   19.360   +0.15   −0.47   −0.537   3.802       ATOM   20   HO2   MAN   17   5.090   28.098   19.463   +0.11   +0.36   +0.424   3.802       ATOM   21   C1   MAN   17   3.160   28.765   18.228   −0.29   +0.18   +0.227   3.802       ATOM   22   O4   NAG   17   4.259   29.580   18.043   +0.04   −0.19   −0.227   3.802       ATOM   23   C4   NAG   17   4.266   30.847   18.714   −0.23   +0.09   +0.113   3.802       ATOM   24   C5   NAG   17   3.821   31.936   17.715   −0.34   +0.10   +0.113   3.802       ATOM   25   C6   NAG   17   2.325   31.956   17.446   −0.52   +0.13   +0.113   3.802       ATOM   26   O6   NAG   17   1.717   33.147   17.930   −0.02   −0.79   −0.537   3.802       ATOM   27   H6   NAG   17   2.405   33.913   17.920   +0.08   +0.40   +0.424   3.802       ATOM   28   O5   NAG   17   4.140   33.226   18.218   +0.09   −0.19   −0.227   3.802       ATOM   29   C1   NAG   17   5.530   33.399   18.402   −0.18   +0.09   +0.113   3.802       ATOM   30   C2   NAG   17   5.940   32.533   19.605   −0.08   +0.16   +0.211   3.802       ATOM   31   N2   NAG   17   7.341   32.698   19.924   −0.02   −0.48   −0.650   3.802       ATOM   32   HN2   NAG   17   7.980   33.110   19.231   +0.12   +0.34   +0.440   3.802       ATOM   33   C7   NAG   17   7.808   32.320   21.112   −0.01   +0.27   +0.396   3.802       ATOM   34   O7   NAG   17   7.097   31.821   21.983   +0.23   −0.26   −0.396   3.802       ATOM   35   C8   NAG   17   9.287   32.530   21.378   +0.00   +0.00   +0.000   3.802       ATOM   36   C3   NAG   17   5.679   31.073   19.254   −0.12   +0.09   +0.113   3.802       ATOM   37   O3   NAG   17   5.870   30.260   20.402   +0.22   −0.41   −0.537   3.802       ATOM   38   HO3   NAG   17   5.100   30.417   21.068   +0.12   +0.32   +0.424   3.802       ATOM   39   O5   MAN   17   2.478   29.145   19.433   +0.06   −0.17   −0.227   3.802       ATOM   40   C5   MAN   17   1.246   28.431   19.580   −0.33   +0.08   +0.113   3.802       ATOM   41   C6   MAN   17   0.394   29.156   20.630   −0.30   +0.09   +0.113   3.802       ATOM   42   O6   MAN   17   0.139   30.536   20.261   +0.09   −0.21   −0.227   3.802       ATOM   43   C1   MAN   17   −0.093   31.415   21.343   −0.12   +0.20   +0.227   3.802       ATOM   44   O5   MAN   17   1.053   32.183   21.752   +0.21   −0.17   −0.227   3.802       ATOM   45   C5   MAN   17   1.433   33.264   20.862   −0.11   +0.09   +0.113   3.802       ATOM   46   C6   MAN   17   2.710   33.907   21.396   −0.05   +0.07   +0.113   3.802       ATOM   47   O6   MAN   17   2.941   33.514   22.763   +0.23   −0.14   −0.227   3.802       ATOM   48   C1   MAN   17   3.992   32.591   22.898   +0.00   +0.14   +0.227   3.802       ATOM   49   O5   MAN   17   5.228   33.213   23.261   +0.24   −0.14   −0.227   3.802       ATOM   50   C5   MAN   17   5.190   33.937   24.514   +0.00   +0.06   +0.113   3.802       ATOM   51   C6   MAN   17   6.572   34.516   24.740   +0.00   +0.06   +0.113   3.802       ATOM   52   O6   MAN   17   6.896   35.481   23.749   +0.24   −0.29   −0.537   3.802       ATOM   53   H6   MAN   17   6.519   35.179   22.839   +0.12   +0.24   +0.424   3.802       ATOM   54   C4   MAN   17   4.775   33.016   25.666   −0.02   +0.06   +0.113   3.802       ATOM   55   O4   MAN   17   4.535   33.813   26.814   +0.23   −0.27   −0.537   3.802       ATOM   56   HO4   MAN   17   3.712   33.451   27.317   +0.12   +0.21   +0.424   3.802       ATOM   57   C3   MAN   17   3.513   32.211   25.334   −0.02   +0.07   +0.113   3.802       ATOM   58   O3   MAN   17   3.309   31.215   26.325   +0.21   −0.31   −0.537   3.802       ATOM   59   HO3   MAN   17   2.335   31.256   26.659   +0.12   +0.25   +0.424   3.802       ATOM   60   C2   MAN   17   3.615   31.548   23.956   −0.01   +0.07   +0.113   3.802       ATOM   61   O2   MAN   17   4.588   30.514   23.986   +0.23   −0.36   −0.537   3.802       ATOM   62   HO2   MAN   17   4.655   30.134   24.942   +0.12   +0.27   +0.424   3.802       ATOM   63   C4   MAN   17   0.271   34.249   20.699   −0.16   +0.08   +0.113   3.802       ATOM   64   O4   MAN   17   0.650   35.309   19.833   +0.11   −0.17   −0.537   3.802       ATOM   65   HO4   MAN   17   0.951   36.120   20.392   +0.08   +0.14   +0.424   3.802       ATOM   66   C3   MAN   17   −0.891   33.457   20.092   −0.23   +0.11   +0.113   3.802       ATOM   67   O3   MAN   17   −2.020   34.300   19.731   +0.07   −0.15   −0.227   3.802       ATOM   68   C1   BDG   17   −3.050   33.717   18.930   −0.24   +0.22   +0.227   3.802       ATOM   69   C2   BDG   17   −3.660   34.791   18.000   −0.27   +0.08   +0.113   3.802       ATOM   70   O22   BDG   17   −4.573   34.158   17.100   +0.01   −0.12   −0.113   3.802       ATOM   71   C3   BDG   17   −4.430   35.859   18.813   −0.24   +0.06   +0.113   3.802       ATOM   72   O3   BDG   17   −5.099   36.733   17.938   +0.07   −0.26   −0.537   3.802       ATOM   73   HO3   BDG   17   −5.544   37.403   18.490   +0.11   +0.20   +0.424   3.802       ATOM   74   C4   BDG   17   −5.447   35.230   19.801   −0.08   +0.08   +0.113   3.802       ATOM   75   O4   BDG   17   −5.985   36.241   20.620   +0.22   −0.33   −0.537   3.802       ATOM   76   HO4   BDG   17   −6.635   35.817   21.208   +0.12   +0.28   +0.424   3.802       ATOM   77   C5   BDG   17   −4.772   34.118   20.659   −0.09   +0.09   +0.113   3.802       ATOM   78   C6   BDG   17   −5.772   33.313   21.538   −0.10   +0.12   +0.113   3.802       ATOM   79   O6   BDG   17   −6.347   34.126   22.538   +0.21   −0.46   −0.537   3.802       ATOM   80   H6   BDG   17   −6.940   33.565   23.041   +0.11   +0.40   +0.424   3.802       ATOM   81   O   BDG   17   −4.082   33.174   19.802   +0.16   −0.22   −0.227   3.802       ATOM   82   C2   MAN   17   −1.302   32.332   21.053   −0.14   +0.11   +0.113   3.802       ATOM   83   O2   MAN   17   −1.769   32.894   22.272   +0.20   −0.46   −0.537   3.802       ATOM   84   HO2   MAN   17   −2.269   32.174   22.813   +0.11   +0.42   +0.424   3.802       ATOM   85   C4   MAN   17   1.555   26.944   19.796   −0.39   +0.06   +0.113   3.802       ATOM   86   O4   MAN   17   0.340   26.209   19.850   +0.03   −0.19   −0.537   3.802       ATOM   87   HO4   MAN   17   −0.457   26.856   19.769   +0.06   +0.26   +0.424   3.802       TER       ENDMDL                     MODEL   77       USER   Run = 77       USER   Cluster Rank = 18       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 3.879 A       USER       USER   Estimated Free Energy of Binding = +2.14 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +37.33 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −0.87 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −2.84 kcal/mol       USER   (2) Final Internal Energy of Ligand = +1.97 kcal/mol       USER   (3) Torsional Free Energy = +4.98 kcal/mol       USER       USER       USER   DPF = new_oli.dpf       USER   NEWDPF move mohan_oligo.pdbq       USER   NEWDPF about 0.538000 27.870001 21.982000       USER   NEWDPF tran0 3.248817 27.654631 18.967217       USER   NEWDPF quat0 0.671278 0.740263 −0.037362 −161.428510       USER   NEWDPF ndihe 16       USER   NEWDPF dihe0 −179.57 101.19 157.70 −64.86 −61.07 5.10 −37.65 −16.22           97.65 15.98 −19.43 60.90 87.45 −54.23 56.63 −44.59       USER                                                             USER               Rank   x   y   z   vdW   Elec   q   RMS       ATOM   1   C5   MAN   18   −1.705   30.455   22.980   −0.10   +0.14   +0.113   3.879       ATOM   2   HO4   MAN   18   −1.137   31.729   20.695   +0.11   +0.43   +0.424   3.879       ATOM   3   O4   MAN   18   −2.130   31.703   20.972   +0.15   −0.57   −0.537   3.879       ATOM   4   O5   MAN   18   −1.738   29.129   23.556   −0.21   −0.33   −0.227   3.879       ATOM   5   HO2   MAN   18   −3.392   26.641   21.860   +0.02   +0.38   +0.424   3.879       ATOM   6   O2   MAN   18   −3.311   27.660   21.741   −0.15   −0.69   −0.537   3.879       ATOM   7   C2   MAN   18   −1.969   27.995   21.445   −0.55   +0.11   +0.113   3.879       ATOM   8   C1   MAN   18   −1.170   28.109   22.731   −0.40   +0.23   +0.227   3.879       ATOM   9   C4   MAN   18   −2.409   30.471   21.613   −0.01   +0.15   +0.113   3.879       ATOM   10   O3   MAN   18   −2.730   29.256   19.549   −0.04   −0.56   −0.537   3.879       ATOM   11   HO3   MAN   18   −2.335   28.563   18.897   +0.09   +0.43   +0.424   3.879       ATOM   12   C3   MAN   18   −1.922   29.328   20.711   −0.39   +0.12   +0.113   3.879       ATOM   13   C6   MAN   18   −2.368   31.391   23.977   −0.10   +0.12   +0.113   3.879       ATOM   14   O6   MAN   18   −1.912   32.729   23.815   +0.21   −0.44   −0.537   3.879       ATOM   15   H6   MAN   18   −1.198   32.937   24.527   +0.12   +0.31   +0.424   3.879       ATOM   16   O3   MAN   18   0.152   28.387   22.397   +0.10   −0.18   −0.227   3.879       ATOM   17   C3   MAN   18   1.137   27.786   23.241   −0.28   +0.09   +0.113   3.879       ATOM   18   C2   MAN   18   1.203   28.600   24.528   −0.16   +0.09   +0.113   3.879       ATOM   19   O2   MAN   18   1.309   29.984   24.224   +0.21   −0.40   −0.537   3.879       ATOM   20   HO2   MAN   18   1.842   30.459   24.967   +0.12   +0.30   +0.424   3.879       ATOM   21   C1   MAN   18   2.392   28.170   25.356   −0.20   +0.19   +0.227   3.879       ATOM   22   O4   NAG   18   2.485   28.972   26.477   +0.17   −0.16   −0.227   3.879       ATOM   23   C4   NAG   18   3.557   29.921   26.526   −0.13   +0.07   +0.113   3.879       ATOM   24   C5   NAG   18   4.710   29.320   27.358   −0.24   +0.05   +0.113   3.879       ATOM   25   C6   NAG   18   5.522   28.267   26.622   −0.24   +0.06   +0.113   3.879       ATOM   26   O6   NAG   18   6.857   28.697   26.386   +0.16   −0.25   −0.537   3.879       ATOM   27   H6   NAG   18   7.138   29.361   27.123   +0.10   +0.15   +0.424   3.879       ATOM   28   O5   NAG   18   5.635   30.335   27.723   +0.10   −0.09   −0.227   3.879       ATOM   29   C1   NAG   18   5.042   31.334   28.528   +0.02   +0.05   +0.113   3.879       ATOM   30   C2   NAG   18   4.099   32.144   27.624   −0.12   +0.10   +0.211   3.879       ATOM   31   N2   NAG   18   3.494   33.246   28.340   −0.06   −0.31   −0.650   3.879       ATOM   32   HN2   NAG   18   2.775   33.061   29.053   +0.11   +0.20   +0.440   3.879       ATOM   33   C7   NAG   18   3.863   34.498   28.082   −0.04   +0.19   +0.396   3.879       ATOM   34   O7   NAG   18   4.715   34.785   27.242   +0.23   −0.19   −0.396   3.879       ATOM   35   C8   NAG   18   3.190   35.602   28.877   −0.02   +0.00   +0.000   3.879       ATOM   36   C3   NAG   18   3.000   31.214   27.124   −0.11   +0.06   +0.113   3.879       ATOM   37   O3   NAG   18   2.217   31.877   26.142   +0.22   −0.32   −0.537   3.879       ATOM   38   HO3   NAG   18   2.765   31.978   25.275   +0.12   +0.26   +0.424   3.879       ATOM   39   O5   MAN   18   3.593   28.290   24.579   +0.17   −0.20   −0.227   3.879       ATOM   40   C5   MAN   18   3.606   27.357   23.494   −0.16   +0.14   +0.113   3.879       ATOM   41   C6   MAN   18   5.044   27.250   22.969   −0.14   +0.14   +0.113   3.879       ATOM   42   O6   MAN   18   5.261   28.099   21.812   +0.20   −0.20   −0.227   3.879       ATOM   43   C1   MAN   18   5.923   27.480   20.727   −0.08   +0.21   +0.227   3.879       ATOM   44   O5   MAN   18   5.103   26.590   19.950   +0.17   −0.22   −0.227   3.879       ATOM   45   C5   MAN   18   4.130   27.229   19.084   −0.24   +0.10   +0.113   3.879       ATOM   46   C6   MAN   18   3.292   26.146   18.410   −0.38   +0.09   +0.113   3.879       ATOM   47   O6   MAN   18   3.966   24.873   18.471   +0.08   −0.21   −0.227   3.879       ATOM   48   C1   MAN   18   4.152   24.289   17.208   −0.39   +0.26   +0.227   3.879       ATOM   49   O5   MAN   18   5.051   25.035   16.383   +0.00   −0.42   −0.227   3.879       ATOM   50   C5   MAN   18   6.381   25.191   16.933   −0.31   +0.15   +0.113   3.879       ATOM   51   C6   MAN   18   7.191   25.990   15.933   −0.39   +0.15   +0.113   3.879       ATOM   52   O6   MAN   18   6.437   27.071   15.404   −0.03   −0.69   −0.537   3.879       ATOM   53   H6   MAN   18   5.457   26.778   15.278   −0.17   +0.53   +0.424   3.879       ATOM   54   C4   MAN   18   7.022   23.826   17.208   −0.33   +0.13   +0.113   3.879       ATOM   55   O4   MAN   18   8.215   24.031   17.948   +0.11   −0.55   −0.537   3.879       ATOM   56   HO4   MAN   18   8.304   23.298   18.665   +0.09   +0.42   +0.424   3.879       ATOM   57   C3   MAN   18   6.089   22.900   17.996   −0.28   +0.11   +0.113   3.879       ATOM   58   O3   MAN   18   6.630   21.587   18.019   +0.04   −0.53   −0.537   3.879       ATOM   59   HO3   MAN   18   6.636   21.234   18.988   +0.07   +0.42   +0.424   3.879       ATOM   60   C2   MAN   18   4.685   22.863   17.384   −0.32   +0.11   +0.113   3.879       ATOM   61   O2   MAN   18   4.719   22.199   16.130   +0.12   −0.51   −0.537   3.879       ATOM   62   HO2   MAN   18   5.493   21.518   16.123   −0.06   +0.33   +0.424   3.879       ATOM   63   C4   MAN   18   4.834   28.165   18.096   −0.28   +0.10   +0.113   3.879       ATOM   64   O4   MAN   18   3.879   28.783   17.246   −0.04   −0.47   −0.537   3.879       ATOM   65   HO4   MAN   18   3.823   28.266   16.357   +0.04   +0.43   +0.424   3.879       ATOM   66   C3   MAN   18   5.560   29.220   18.935   −0.15   +0.10   +0.113   3.879       ATOM   67   O3   MAN   18   6.148   30.276   18.126   +0.13   −0.21   −0.227   3.879       ATOM   68   C1   BDG   18   5.499   31.549   18.128   −0.19   +0.20   +0.227   3.879       ATOM   69   C2   BDG   18   6.543   32.670   17.921   −0.15   +0.11   +0.113   3.879       ATOM   70   O22   BDG   18   5.860   33.916   17.767   +0.12   −0.10   −0.113   3.879       ATOM   71   C3   BDG   18   7.495   32.776   19.136   −0.07   +0.09   +0.113   3.879       ATOM   72   O3   BDG   18   8.333   33.895   18.989   +0.22   −0.42   −0.537   3.879       ATOM   73   HO3   BDG   18   8.933   33.905   19.758   +0.12   +0.30   +0.424   3.879       ATOM   74   C4   BDG   18   6.729   32.871   20.480   −0.03   +0.08   +0.113   3.879       ATOM   75   O4   BDG   18   7.647   32.795   21.545   +0.23   −0.35   −0.537   3.879       ATOM   76   HO4   BDG   18   7.137   32.883   22.371   +0.12   +0.26   +0.424   3.879       ATOM   77   C5   BDG   18   5.656   31.747   20.588   −0.04   +0.08   +0.113   3.879       ATOM   78   C6   BDG   18   4.720   31.892   21.823   −0.02   +0.08   +0.113   3.879       ATOM   79   O6   BDG   18   5.430   31.716   23.030   +0.24   −0.34   −0.537   3.879       ATOM   80   H6   BDG   18   4.793   31.810   23.740   +0.12   +0.26   +0.424   3.879       ATOM   81   O   BDG   18   4.820   31.736   19.403   +0.18   −0.18   −0.227   3.879       ATOM   82   C2   MAN   18   6.605   28.535   19.828   −0.06   +0.09   +0.113   3.879       ATOM   83   O2   MAN   18   7.583   27.900   19.017   +0.21   −0.47   −0.537   3.879       ATOM   84   HO2   MAN   18   8.403   27.658   19.591   +0.12   +0.35   +0.424   3.879       ATOM   85   C4   MAN   18   2.497   27.732   22.501   −0.23   +0.10   +0.113   3.879       ATOM   86   O4   MAN   18   2.436   26.761   21.467   +0.29   −0.33   −0.537   3.879       ATOM   87   HO4   MAN   18   3.176   26.058   21.611   −0.17   +0.53   +0.424   3.879       TER       ENDMDL                     MODEL   29       USER   Run = 29       USER   Cluster Rank = 19       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 4.102 A       USER       USER   Estimated Free Energy of Binding = −0.98 kcal/mol [= (1) + (3)]       USER   Estimated Inhibition Constant, Ki = +0.19 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −0.82 kcal/mol [= (1) + (2)]       USER       USER   (1) Final Intermolecular Energy = −5.96 kcal/mol       USER   (2) Final Internal Energy of Ligand = +5.14 kcal/mol       USER   (3) Torsional Free Energy = +4.98 kcal/mol       USER       USER       USER   DPF = new_oli.dpf       USER   NEWDPF move mohan_oligo.pdbq       USER   NEWDPF about 0.538000 27.870001 21.982000       USER   NEWDPF tran0 3.377977 28.795214 21.588594       USER   NEWDPF quat0 −0.744163 −0.500500 0.442404 91.259198       USER   NEWDPF ndihe 16       USER   NEWDPF dihe0 163.62 120.79 −120.43 −18.35 −11.24 −35.17 12.90 −38.64           102.40 −55.53 −179.95 −179.37 35.84 −175.02 19.39 16.24       USER                                                             USER               Rank   x   y   z   vdW   Elec   q   RMS       ATOM   1   C5   MAN   19   7.425   29.674   27.187   −0.17   +0.04   +0.113   4.102       ATOM   2   HO4   MAN   19   5.926   31.762   26.439   +0.12   +0.22   +0.424   4.102       ATOM   3   O4   MAN   19   6.028   31.609   27.453   +0.17   −0.26   −0.537   4.102       ATOM   4   O5   MAN   19   7.424   28.227   27.193   +0.11   −0.06   −0.227   4.102       ATOM   5   HO2   MAN   19   4.674   26.590   28.440   −0.20   +0.01   +0.424   4.102       ATOM   6   O2   MAN   19   4.977   27.573   28.420   −0.07   −0.07   −0.537   4.102       ATOM   7   C2   MAN   19   5.028   28.024   27.081   −0.32   +0.05   +0.113   4.102       ATOM   8   C1   MAN   19   6.355   27.631   26.455   −0.25   +0.12   +0.227   4.102       ATOM   9   C4   MAN   19   6.089   30.219   27.718   −0.20   +0.04   +0.113   4.102       ATOM   10   O3   MAN   19   3.691   29.920   27.695   +0.12   −0.26   −0.537   4.102       ATOM   11   HO3   MAN   19   2.882   29.552   27.173   +0.11   +0.25   +0.424   4.102       ATOM   12   C3   MAN   19   4.889   29.539   27.042   −0.20   +0.05   +0.113   4.102       ATOM   13   C6   MAN   19   8.604   30.123   28.033   −0.16   +0.04   +0.113   4.102       ATOM   14   O6   MAN   19   8.764   31.535   27.993   +0.19   −0.25   −0.537   4.102       ATOM   15   H6   MAN   19   9.671   31.767   27.564   +0.12   +0.20   +0.424   4.102       ATOM   16   O3   MAN   19   6.346   28.044   25.126   +0.19   −0.16   −0.227   4.102       ATOM   17   C3   MAN   19   5.709   27.149   24.210   −0.17   +0.12   +0.113   4.102       ATOM   18   C2   MAN   19   6.777   26.625   23.256   −0.13   +0.11   +0.113   4.102       ATOM   19   O2   MAN   19   7.544   27.706   22.742   +0.22   −0.42   −0.537   4.102       ATOM   20   HO2   MAN   19   7.873   27.473   21.794   +0.12   +0.34   +0.424   4.102       ATOM   21   C1   MAN   19   6.132   25.873   22.115   −0.14   +0.30   +0.227   4.102       ATOM   22   O4   NAG   19   7.105   25.477   21.218   +0.18   −0.23   −0.227   4.102       ATOM   23   C4   NAG   19   6.684   24.745   20.061   −0.15   +0.12   +0.113   4.102       ATOM   24   C5   NAG   19   7.380   23.368   20.069   −0.27   +0.11   +0.113   4.102       ATOM   25   C6   NAG   19   6.784   22.377   21.056   −0.43   +0.12   +0.113   4.102       ATOM   26   O6   NAG   19   6.172   21.277   20.396   −0.03   −0.61   −0.537   4.102       ATOM   27   H6   NAG   19   6.637   21.117   19.491   +0.07   +0.42   +0.424   4.102       ATOM   28   O5   NAG   19   7.271   22.753   18.792   +0.07   −0.22   −0.227   4.102       ATOM   29   C1   NAG   19   7.899   23.512   17.779   −0.32   +0.12   +0.113   4.102       ATOM   30   C2   NAG   19   7.037   24.764   17.548   −0.25   +0.23   +0.211   4.102       ATOM   31   N2   NAG   19   7.558   25.576   16.471   −0.20   −0.81   −0.650   4.102       ATOM   32   HN2   NAG   19   8.557   25.525   16.227   +0.10   +0.54   +0.440   4.102       ATOM   33   C7   NAG   19   6.752   26.388   15.791   −0.36   +0.53   +0.396   4.102       ATOM   34   O7   NAG   19   5.550   26.494   16.033   +0.00   −0.53   −0.396   4.102       ATOM   35   C8   NAG   19   7.368   27.204   14.669   −0.52   +0.00   +0.000   4.102       ATOM   36   C3   NAG   19   7.034   25.585   18.832   −0.12   +0.11   +0.113   4.102       ATOM   37   O3   NAG   19   6.103   26.651   18.720   +0.18   −0.51   −0.537   4.102       ATOM   38   HO3   NAG   19   5.144   26.276   18.753   +0.11   +0.41   +0.424   4.102       ATOM   39   O5   MAN   19   5.184   26.720   21.450   +0.16   −0.26   −0.227   4.102       ATOM   40   C5   MAN   19   4.073   27.024   22.300   −0.05   +0.15   +0.113   4.102       ATOM   41   C6   MAN   19   2.934   27.568   21.427   −0.23   +0.09   +0.113   4.102       ATOM   42   O6   MAN   19   1.636   27.106   21.882   +0.26   −0.11   −0.227   4.102       ATOM   43   C1   MAN   19   0.528   27.647   21.191   −0.37   +0.13   +0.227   4.102       ATOM   44   O5   MAN   19   −0.737   27.481   21.855   −0.01   −0.16   −0.227   4.102       ATOM   45   C5   MAN   19   −0.953   28.330   23.012   −0.34   +0.11   +0.113   4.102       ATOM   46   C6   MAN   19   −2.292   27.960   23.643   −0.10   +0.19   +0.113   4.102       ATOM   47   O6   MAN   19   −2.558   28.791   24.790   −0.16   −0.38   −0.227   4.102       ATOM   48   C1   MAN   19   −2.689   28.057   25.981   −0.27   +0.32   +0.227   4.102       ATOM   49   O5   MAN   19   −1.981   26.815   25.943   −0.14   −0.25   −0.227   4.102       ATOM   50   C5   MAN   19   −0.556   26.944   25.727   −0.50   +0.11   +0.113   4.102       ATOM   51   C6   MAN   19   0.027   25.545   25.725   −0.65   +0.11   +0.113   4.102       ATOM   52   O6   MAN   19   0.750   25.288   24.530   +0.14   −0.51   −0.537   4.102       ATOM   53   H6   MAN   19   0.269   25.733   23.735   +0.05   +0.24   +0.424   4.102       ATOM   54   C4   MAN   19   0.086   27.815   26.812   −0.36   +0.12   +0.113   4.102       ATOM   55   O4   MAN   19   1.423   28.094   26.433   +0.12   −0.46   −0.537   4.102       ATOM   56   HO4   MAN   19   1.652   29.069   26.671   +0.11   +0.31   +0.424   4.102       ATOM   57   C3   MAN   19   −0.670   29.133   27.014   −0.22   +0.10   +0.113   4.102       ATOM   58   O3   MAN   19   −0.182   29.788   28.176   +0.15   −0.40   −0.537   4.102       ATOM   59   HO3   MAN   19   0.036   30.770   27.952   +0.11   +0.27   +0.424   4.102       ATOM   60   C2   MAN   19   −2.178   28.901   27.153   −0.33   +0.12   +0.113   4.102       ATOM   61   O2   MAN   19   −2.457   28.246   28.382   −0.21   −0.83   −0.537   4.102       ATOM   62   HO2   MAN   19   −1.729   28.485   29.071   +0.07   +0.52   +0.424   4.102       ATOM   63   C4   MAN   19   −0.848   29.805   22.613   −0.19   +0.11   +0.113   4.102       ATOM   64   O4   MAN   19   −1.068   30.633   23.746   +0.16   −0.53   −0.537   4.102       ATOM   65   HO4   MAN   19   −2.049   30.947   23.759   +0.10   +0.50   +0.424   4.102       ATOM   66   C3   MAN   19   0.568   30.012   22.071   −0.12   +0.09   +0.113   4.102       ATOM   67   O3   MAN   19   0.869   31.409   21.796   +0.21   −0.18   −0.227   4.102       ATOM   68   C1   BDG   19   2.243   31.801   21.796   −0.05   +0.17   +0.227   4.102       ATOM   69   C2   BDG   19   2.349   33.334   21.972   −0.03   +0.07   +0.113   4.102       ATOM   70   O22   BDG   19   3.726   33.687   22.128   +0.23   −0.07   −0.113   4.102       ATOM   71   C3   BDG   19   1.788   34.076   20.736   −0.12   +0.08   +0.113   4.102       ATOM   72   O3   BDG   19   2.034   35.455   20.855   +0.19   −0.28   −0.537   4.102       ATOM   73   HO3   BDG   19   1.639   35.884   20.073   +0.10   +0.17   +0.424   4.102       ATOM   74   C4   BDG   19   2.390   33.551   19.407   −0.23   +0.09   +0.113   4.102       ATOM   75   O4   BDG   19   1.717   34.147   18.324   −0.07   −0.53   −0.537   4.102       ATOM   76   HO4   BDG   19   2.136   33.816   17.509   +0.06   +0.47   +0.424   4.102       ATOM   77   C5   BDG   19   2.299   31.997   19.332   −0.24   +0.10   +0.113   4.102       ATOM   78   C6   BDG   19   3.053   31.385   18.116   −0.40   +0.10   +0.113   4.102       ATOM   79   O6   BDG   19   2.450   31.758   16.896   −0.16   −0.60   −0.537   4.102       ATOM   80   H6   BDG   19   2.958   31.340   16.199   +0.02   +0.40   +0.424   4.102       ATOM   81   O   BDG   19   2.852   31.405   20.535   +0.20   −0.18   −0.227   4.102       ATOM   82   C2   MAN   19   0.778   29.129   20.832   −0.26   +0.09   +0.113   4.102       ATOM   83   O2   MAN   19   −0.124   29.523   19.808   +0.02   −0.45   −0.537   4.102       ATOM   84   HO2   MAN   19   0.173   29.113   18.911   +0.07   +0.29   +0.424   4.102       ATOM   85   C4   MAN   19   4.563   27.884   23.473   −0.14   +0.11   +0.113   4.102       ATOM   86   O4   MAN   19   3.490   28.115   24.375   +0.15   −0.49   −0.537   4.102       ATOM   87   HO4   MAN   19   2.632   27.681   24.006   +0.10   +0.42   +0.424   4.102       TER       ENDMDL                     MODEL   38       USER   Run = 38       USER   Cluster Rank = 20       USER   Number of conformations in this cluster = 1       USER       USER   RMSD from reference structure = 3.524 A       USER       USER   Estimated Free Energy of Binding = −2.13 kcal/mol [= (1)+(3)]       USER   Estimated Inhibition Constant, Ki = +0.03 [Temperature = 298.15 K]       USER       USER   Final Docked Energy = −0.67 kcal/mol [= (1)+(2)]       USER       USER   (1) Final Intermolecular Energy = −7.11 kcal/mol       USER   (2) Final Internal Energy of Ligand = +6.44 kcal/mol       USER   (3) Torsional Free Energy = +4.98 kcal/mol       USER       USER       USER   DPF = new_oli.dpf       USER   NEWDPF move mohan_oligo.pdbq       USER   NEWDPF about 0.538000 27.870001 21.982000       USER   NEWDPF tran0 1.809902 28.713868 20.809544       USER   NEWDPF quat0 0.412073 −0.865080 −0.286064 90.572917       USER   NEWDPF ndihe 16       USER   NEWDPF dihe0 3.59 57.56 0.75 −73.86 −20.11 74.70 141.64 −33.42 100.34           −132.59 151.73 −29.72 33.66 −109.07 18.36 30.97       USER                                                             USER               Rank   x   y   z   vdW   Elec   q   RMS       ATOM   1   C5   MAN   20   4.740   22.461   19.910   −0.35   +0.13   +0.113   3.524       ATOM   2   HO4   MAN   20   2.602   22.574   21.518   −0.26   +0.30   +0.424   3.524       ATOM   3   O4   MAN   20   2.678   21.744   20.911   −0.13   −0.49   −0.537   3.524       ATOM   4   O5   MAN   20   5.308   23.094   18.740   +0.13   −0.23   −0.227   3.524       ATOM   5   HO2   MAN   20   3.338   23.466   15.951   +0.08   +0.56   +0.424   3.524       ATOM   6   O2   MAN   20   3.230   22.970   16.846   +0.01   −0.48   −0.537   3.524       ATOM   7   C2   MAN   20   3.202   23.908   17.904   −0.42   +0.09   +0.113   3.524       ATOM   8   C1   MAN   20   4.620   24.270   18.308   −0.28   +0.23   +0.227   3.524       ATOM   9   C4   MAN   20   3.260   22.115   19.674   −0.46   +0.09   +0.113   3.524       ATOM   10   O3   MAN   20   1.183   22.894   18.715   −0.04   +0.03   −0.537   3.524       ATOM   11   HO3   MAN   20   0.628   23.715   18.437   −0.06   +0.09   +0.424   3.524       ATOM   12   C3   MAN   20   2.482   23.309   19.104   −0.48   +0.06   +0.113   3.524       ATOM   13   C6   MAN   20   5.578   21.228   20.202   −0.42   +0.13   +0.113   3.524       ATOM   14   O6   MAN   20   6.319   21.377   21.407   −0.12   −0.71   −0.537   3.524       ATOM   15   H6   MAN   20   5.721   21.140   22.210   +0.08   +0.83   +0.424   3.524       ATOM   16   O3   MAN   20   4.552   25.232   19.313   +0.12   −0.22   −0.227   3.524       ATOM   17   C3   MAN   20   4.069   26.514   18.903   −0.28   +0.10   +0.113   3.524       ATOM   18   C2   MAN   20   5.204   27.516   19.087   −0.15   +0.10   +0.113   3.524       ATOM   19   O2   MAN   20   5.771   27.376   20.383   +0.20   −0.49   −0.537   3.524       ATOM   20   HO2   MAN   20   6.128   28.288   20.702   +0.12   +0.36   +0.424   3.524       ATOM   21   C1   MAN   20   4.687   28.925   18.909   −0.19   +0.19   +0.227   3.524       ATOM   22   O4   NAG   20   5.706   29.823   19.162   +0.18   −0.19   −0.227   3.524       ATOM   23   C4   NAG   20   6.343   30.438   18.035   −0.17   +0.11   +0.113   3.524       ATOM   24   C5   NAG   20   7.814   29.974   17.987   −0.13   +0.11   +0.113   3.524       ATOM   25   C6   NAG   20   8.001   28.558   17.466   −0.15   +0.12   +0.113   3.524       ATOM   26   O6   NAG   20   8.691   28.538   16.223   +0.12   −0.66   −0.537   3.524       ATOM   27   H6   NAG   20   9.313   29.357   16.163   +0.11   +0.53   +0.424   3.524       ATOM   28   O5   NAG   20   8.566   30.807   17.115   +0.15   −0.26   −0.227   3.524       ATOM   29   C1   NAG   20   8.586   32.152   17.548   −0.14   +0.12   +0.113   3.524       ATOM   30   C2   NAG   20   7.178   32.725   17.319   −0.05   +0.25   +0.211   3.524       ATOM   31   N2   NAG   20   7.113   34.128   17.664   −0.10   −0.62   −0.650   3.524       ATOM   32   HN2   NAG   20   7.011   34.409   18.649   +0.11   +0.35   +0.440   3.524       ATOM   33   C7   NAG   20   7.183   35.058   16.714   −0.22   +0.41   +0.396   3.524       ATOM   34   O7   NAG   20   7.304   34.786   15.520   +0.05   +0.60   −0.396   3.524       ATOM   35   C8   NAG   20   7.115   36.509   17.153   −0.11   +0.00   +0.000   3.524       ATOM   36   C3   NAG   20   6.199   31.952   18.195   −0.16   +0.10   +0.113   3.524       ATOM   37   O3   NAG   20   4.867   32.326   17.875   +0.09   −0.47   −0.537   3.524       ATOM   38   HO3   NAG   20   4.614   31.942   16.954   +0.09   +0.37   +0.424   3.524       ATOM   39   O5   MAN   20   3.603   29.163   19.820   +0.15   −0.18   −0.227   3.524       ATOM   40   C5   MAN   20   2.463   28.362   19.491   −0.32   +0.08   +0.113   3.524       ATOM   41   C6   MAN   20   1.242   28.943   20.216   −0.32   +0.08   +0.113   3.524       ATOM   42   O6   MAN   20   0.246   27.926   20.498   −0.03   −0.15   −0.227   3.524       ATOM   43   C1   MAN   20   −0.840   28.352   21.296   −0.41   +0.19   +0.227   3.524       ATOM   44   O5   MAN   20   −0.638   29.608   21.968   +0.13   −0.22   −0.227   3.524       ATOM   45   C5   MAN   20   −0.703   30.787   21.124   −0.19   +0.11   +0.113   3.524       ATOM   46   C6   MAN   20   −0.379   32.012   21.975   −0.08   +0.10   +0.113   3.524       ATOM   47   O6   MAN   20   0.194   33.055   21.162   +0.19   −0.18   −0.227   3.524       ATOM   48   C1   MAN   20   1.475   33.444   21.589   −0.06   +0.16   +0.227   3.524       ATOM   49   O5   MAN   20   2.395   33.596   20.505   +0.19   −0.16   −0.227   3.524       ATOM   50   C5   MAN   20   2.004   34.582   19.520   −0.25   +0.07   +0.113   3.524       ATOM   51   C6   MAN   20   3.087   34.615   18.462   −0.33   +0.08   +0.113   3.524       ATOM   52   O6   MAN   20   3.762   35.865   18.453   +0.10   −0.30   −0.537   3.524       ATOM   53   H6   MAN   20   3.088   36.621   18.638   +0.09   +0.18   +0.424   3.524       ATOM   54   C4   MAN   20   1.814   35.958   20.169   −0.18   +0.05   +0.113   3.524       ATOM   55   O4   MAN   20   1.218   36.825   19.219   +0.24   −0.01   −0.537   3.524       ATOM   56   HO4   MAN   20   0.521   37.420   19.687   −0.01   +0.00   +0.424   3.524       ATOM   57   C3   MAN   20   0.927   35.888   21.418   −0.09   +0.05   +0.113   3.524       ATOM   58   O3   MAN   20   0.976   37.130   22.106   +0.21   −0.25   −0.537   3.524       ATOM   59   HO3   MAN   20   0.017   37.447   22.311   +0.12   +0.19   +0.424   3.524       ATOM   60   C2   MAN   20   1.370   34.764   22.360   −0.03   +0.07   +0.113   3.524       ATOM   61   O2   MAN   20   2.624   35.086   22.944   +0.23   −0.30   −0.537   3.524       ATOM   62   HO2   MAN   20   2.726   36.110   22.996   +0.12   +0.23   +0.424   3.524       ATOM   63   C4   MAN   20   −2.066   30.865   20.429   −0.29   +0.13   +0.113   3.524       ATOM   64   O4   MAN   20   −2.129   32.024   19.610   +0.07   −0.64   −0.537   3.524       ATOM   65   HO4   MAN   20   −2.606   32.781   20.120   +0.11   +0.43   +0.424   3.524       ATOM   66   C3   MAN   20   −2.194   29.603   19.573   −0.16   +0.12   +0.113   3.524       ATOM   67   O3   MAN   20   −3.376   29.613   18.726   −0.05   −0.25   −0.227   3.524       ATOM   68   C1   BDG   20   −4.638   29.370   19.350   −0.56   +0.24   +0.227   3.524       ATOM   69   C2   BDG   20   −5.726   29.162   18.270   −0.51   +0.11   +0.113   3.524       ATOM   70   O22   BDG   20   −6.942   28.766   18.908   +0.02   −0.13   −0.113   3.524       ATOM   71   C3   BDG   20   −5.985   30.469   17.483   −0.57   +0.14   +0.113   3.524       ATOM   72   O3   BDG   20   −7.077   30.295   16.616   −0.31   −0.95   −0.537   3.524       ATOM   73   HO3   BDG   20   −7.185   31.129   16.122   +0.05   +0.62   +0.424   3.524       ATOM   74   C4   BDG   20   −6.248   31.679   18.417   −0.28   +0.12   +0.113   3.524       ATOM   75   O4   BDG   20   −6.308   32.856   17.648   +0.13   −0.53   −0.537   3.524       ATOM   76   HO4   BDG   20   −6.499   33.590   18.260   +0.11   +0.38   +0.424   3.524       ATOM   77   C5   BDG   20   −5.145   31.785   19.512   −0.24   +0.13   +0.113   3.524       ATOM   78   C6   BDG   20   −5.444   32.858   20.599   −0.13   +0.12   +0.113   3.524       ATOM   79   O6   BDG   20   −5.423   34.160   20.056   +0.20   −0.44   −0.537   3.524       ATOM   80   H6   BDG   20   −5.604   34.763   20.779   +0.12   +0.32   +0.424   3.524       ATOM   81   O   BDG   20   −4.984   30.511   20.186   −0.03   −0.33   −0.227   3.524       ATOM   82   C2   MAN   20   −2.149   28.362   20.477   −0.52   +0.11   +0.113   3.524       ATOM   83   O2   MAN   20   −3.259   28.380   21.364   +0.07   −0.75   −0.537   3.524       ATOM   84   HO2   MAN   20   −3.372   27.450   21.793   +0.04   +0.51   +0.424   3.524       ATOM   85   C4   MAN   20   2.809   26.884   19.722   −0.35   +0.08   +0.113   3.524       ATOM   86   O4   MAN   20   1.720   26.071   19.311   −0.06   −0.26   −0.537   3.524       ATOM   87   HO4   MAN   20   0.945   26.670   18.992   +0.05   +0.24   +0.424   3.524       TER       ENDMDL                    
     [0600]                                                       TABLE 21                          ATOM   3508   N   GLY   317   9.095   12.623   10.296   1.00   0.00   N       ATOM   3509   CA   GLY   317   8.861   13.910   9.641   1.00   0.00   C       ATOM   3510   C   GLY   317   9.796   15.061   10.005   1.00   0.00   C       ATOM   3511   O   GLY   317   9.382   16.088   10.594   1.00   0.00   O       ATOM   3512   H   GLY   317   8.455   12.320   11.044   1.00   0.00   H       ATOM   3513   1HA   GLY   317   7.853   14.233   9.902   1.00   0.00   H       ATOM   3514   2HA   GLY   317   8.961   13.755   8.566   1.00   0.00   H       ATOM   3515   N   ARG   318G   11.062   14.887   9.623   1.00   0.00   N       ATOM   3516   CA   ARG   318G   12.138   15.853   9.839   1.00   0.00   C       ATOM   3517   C   ARG   318G   11.754   17.241   9.327   1.00   0.00   C       ATOM   3518   O   ARG   318G   11.783   18.238   10.066   1.00   0.00   O       ATOM   3519   CB   ARG   318G   13.382   15.375   9.089   1.00   0.00   C       ATOM   3520   CG   ARG   318G   13.733   13.931   9.383   1.00   0.00   C       ATOM   3521   CD   ARG   318G   14.989   13.492   8.629   1.00   0.00   C       ATOM   3522   NE   ARG   318G   15.768   12.530   9.409   1.00   0.00   N       ATOM   3523   CZ   ARG   318G   16.349   12.827   10.567   1.00   0.00   C       ATOM   3524   NH1   ARG   318G   16.228   14.053   11.061   1.00   0.00   N       ATOM   3525   NH2   ARG   318G   17.049   11.912   11.228   1.00   0.00   N       ATOM   3526   H   ARG   318G   11.298   14.008   9.140   1.00   0.00   H       ATOM   3527   HA   ARG   318G   12.379   15.950   10.897   1.00   0.00   H       ATOM   3528   HO   ARG   318G   12.571   18.844   9.795   1.00   0.00   H       ATOM   3529   1HB   ARG   318G   14.274   15.950   9.333   1.00   0.00   H       ATOM   3530   2HB   ARG   318G   13.277   15.438   8.006   1.00   0.00   H       ATOM   3531   1HG   ARG   318G   12.928   13.255   9.092   1.00   0.00   H       ATOM   3532   2HG   ARG   318G   13.921   13.771   10.444   1.00   0.00   H       ATOM   3533   1HD   ARG   318G   15.637   14.341   8.411   1.00   0.00   H       ATOM   3534   2HD   ARG   318G   14.736   13.018   7.680   1.00   0.00   H       ATOM   3535   HE   ARG   318G   15.871   11.573   9.041   1.00   0.00   H       ATOM   3536   1HH1   ARG   318G   16.674   14.293   11.957   1.00   0.00   H       ATOM   3537   2HH1   ARG   318G   15.687   14.764   10.547   1.00   0.00   H       ATOM   3538   1HH2   ARG   318G   17.495   12.153   12.124   1.00   0.00   H       ATOM   3539   2HH2   ARG   318G   17.145   10.961   10.844   1.00   0.00   H       ATOM   3540   N   LYS   319S   11.404   17.279   8.045   1.00   0.00   N       ATOM   3541   CA   LYS   319S   10.993   18.499   7.353   1.00   0.00   C       ATOM   3542   C   LYS   319S   9.467   18.503   7.312   1.00   0.00   C       ATOM   3543   O   LYS   319S   8.849   17.531   6.874   1.00   0.00   O       ATOM   3544   CB   LYS   319S   11.571   18.496   5.924   1.00   0.00   C       ATOM   3545   CG   LYS   319S   10.933   19.481   4.946   1.00   0.00   C       ATOM   3546   CD   LYS   319S   11.331   20.919   5.226   1.00   0.00   C       ATOM   3547   CE   LYS   319S   10.614   21.862   4.274   1.00   0.00   C       ATOM   3548   NZ   LYS   319S   9.133   21.724   4.420   1.00   0.00   N       ATOM   3549   H   LYS   319S   11.423   16.399   7.509   1.00   0.00   H       ATOM   3550   HA   LYS   319S   11.381   19.341   7.925   1.00   0.00   H       ATOM   3551   1HB   LYS   319S   11.433   17.497   5.509   1.00   0.00   H       ATOM   3552   2HB   LYS   319S   12.629   18.749   5.989   1.00   0.00   H       ATOM   3553   1HG   LYS   319S   9.843   19.454   4.977   1.00   0.00   H       ATOM   3554   2HG   LYS   319S   11.213   19.283   3.911   1.00   0.00   H       ATOM   3555   1HD   LYS   319S   12.405   21.047   5.097   1.00   0.00   H       ATOM   3556   2HD   LYS   319S   11.069   21.193   6.248   1.00   0.00   H       ATOM   3557   1HE   LYS   319S   10.882   21.636   3.241   1.00   0.00   H       ATOM   3558   2HE   LYS   319S   10.887   22.895   4.485   1.00   0.00   H       ATOM   3559   1HZ   LYS   319S   8.703   22.659   4.458   1.00   0.00   H       ATOM   3560   2HZ   LYS   319S   8.755   21.205   3.615   1.00   0.00   H       ATOM   3561   N   GLY   320   8.866   19.590   7.782   1.00   0.00   N       ATOM   3562   CA   GLY   320   7.420   19.697   7.784   1.00   0.00   C       ATOM   3563   C   GLY   320   6.964   21.130   7.951   1.00   0.00   C       ATOM   3564   O   GLY   320   7.638   22.068   7.492   1.00   0.00   O       ATOM   3565   H   GLY   320   9.434   20.366   8.149   1.00   0.00   H       ATOM   3566   1HA   GLY   320   6.973   19.122   8.595   1.00   0.00   H       ATOM   3567   2HA   GLY   320   6.986   19.329   6.854   1.00   0.00   H       ATOM   3568   N   VAL   321   5.809   21.317   8.582   1.00   0.00   N       ATOM   3569   CA   VAL   321   5.312   22.665   8.817   1.00   0.00   C       ATOM   3570   C   VAL   321   6.254   23.296   9.830   1.00   0.00   C       ATOM   3571   O   VAL   321   6.976   24.247   9.512   1.00   0.00   O       ATOM   3572   CB   VAL   321   3.883   22.646   9.373   1.00   0.00   C       ATOM   3573   CG1   VAL   321   3.473   24.040   9.841   1.00   0.00   C       ATOM   3574   CG2   VAL   321   2.942   22.152   8.294   1.00   0.00   C       ATOM   3575   H   VAL   321   5.263   20.505   8.905   1.00   0.00   H       ATOM   3576   HA   VAL   321   5.337   23.172   7.852   1.00   0.00   H       ATOM   3577   HO   VAL   321   7.924   24.099   9.886   1.00   0.00   H       ATOM   3578   HB   VAL   321   3.812   21.963   10.220   1.00   0.00   H       ATOM   3579   1HG1   VAL   321   2.456   24.007   10.232   1.00   0.00   H       ATOM   3580   2HG1   VAL   321   4.152   24.375   10.624   1.00   0.00   H       ATOM   3581   3HG1   VAL   321   3.516   24.733   9.001   1.00   0.00   H       ATOM   3582   1HG2   VAL   321   1.922   22.134   8.680   1.00   0.00   H       ATOM   3583   2HG2   VAL   321   2.992   22.819   7.433   1.00   0.00   H       ATOM   3584   3HG2   VAL   321   3.232   21.146   7.991   1.00   0.00   H       ATOM   3585   N   SER   322   6.255   22.759   11.047   1.00   0.00   N       ATOM   3586   CA   SER   322   7.144   23.272   12.083   1.00   0.00   C       ATOM   3587   C   SER   322   8.582   23.088   11.627   1.00   0.00   C       ATOM   3588   O   SER   322   8.883   22.248   10.771   1.00   0.00   O       ATOM   3589   CB   SER   322   6.973   22.510   13.406   1.00   0.00   C       ATOM   3590   OG   SER   322   5.654   22.604   13.912   1.00   0.00   O       ATOM   3591   H   SER   322   5.622   21.974   11.259   1.00   0.00   H       ATOM   3592   HA   SER   322   6.929   24.329   12.235   1.00   0.00   H       ATOM   3593   1HB   SER   322   7.633   22.886   14.187   1.00   0.00   H       ATOM   3594   2HB   SER   322   7.190   21.447   13.301   1.00   0.00   H       ATOM   3595   HG   SER   322   5.398   23.595   14.023   1.00   0.00   H       ATOM   3596   N   HIS   323S   9.468   23.882   12.211   1.00   0.00   N       ATOM   3597   CA   HIS   323S   10.882   23.788   11.909   1.00   0.00   C       ATOM   3598   C   HIS   323S   11.392   22.543   12.658   1.00   0.00   C       ATOM   3599   O   HIS   323S   10.748   22.069   13.603   1.00   0.00   O       ATOM   3600   CB   HIS   323S   11.577   25.075   12.358   1.00   0.00   C       ATOM   3601   CG   HIS   323S   10.923   26.313   11.822   1.00   0.00   C       ATOM   3602   ND1   HIS   323S   10.671   26.494   10.477   1.00   0.00   N       ATOM   3603   CD2   HIS   323S   10.432   27.410   12.448   1.00   0.00   C       ATOM   3604   CE1   HIS   323S   10.052   27.649   10.299   1.00   0.00   C       ATOM   3605   NE2   HIS   323S   9.894   28.225   11.478   1.00   0.00   N       ATOM   3606   H   HIS   323S   9.144   24.581   12.894   1.00   0.00   H       ATOM   3607   HA   HIS   323S   10.950   23.686   10.826   1.00   0.00   H       ATOM   3608   1HB   HIS   323S   12.618   25.131   12.040   1.00   0.00   H       ATOM   3609   2HB   HIS   323S   11.592   25.195   13.441   1.00   0.00   H       ATOM   3610   HD1   HIS   323S   10.925   25.833   9.729   1.00   0.00   H       ATOM   3611   HD2   HIS   323S   10.458   27.609   13.519   1.00   0.00   H       ATOM   3612   HE1   HIS   323S   9.727   28.056   9.342   1.00   0.00   H       ATOM   3613   N   GLY   324   12.534   22.013   12.231   1.00   0.00   N       ATOM   3614   CA   GLY   324   13.054   20.799   12.833   1.00   0.00   C       ATOM   3615   C   GLY   324   13.766   20.773   14.178   1.00   0.00   C       ATOM   3616   O   GLY   324   14.357   19.738   14.502   1.00   0.00   O       ATOM   3617   H   GLY   324   13.053   22.467   11.467   1.00   0.00   H       ATOM   3618   1HA   GLY   324   13.786   20.403   12.129   1.00   0.00   H       ATOM   3619   2HA   GLY   324   12.198   20.137   12.965   1.00   0.00   H       ATOM   3620   N   GLN   325   13.728   21.843   14.973   1.00   0.00   N       ATOM   3621   CA   GLN   325   14.439   21.791   16.253   1.00   0.00   C       ATOM   3622   C   GLN   325   13.811   20.848   17.271   1.00   0.00   C       ATOM   3623   O   GLN   325   14.502   20.013   17.863   1.00   0.00   O       ATOM   3624   CB   GLN   325   14.596   23.177   16.878   1.00   0.00   C       ATOM   3625   CG   GLN   325   15.436   23.139   18.156   1.00   0.00   C       ATOM   3626   CD   GLN   325   16.160   24.449   18.447   1.00   0.00   C       ATOM   3627   OE1   GLN   325   15.533   25.478   18.719   1.00   0.00   O       ATOM   3628   NE2   GLN   325   17.492   24.415   18.384   1.00   0.00   N       ATOM   3629   H   GLN   325   13.209   22.688   14.693   1.00   0.00   H       ATOM   3630   HA   GLN   325   15.457   21.450   16.067   1.00   0.00   H       ATOM   3631   HO   GLN   325   14.038   19.744   18.742   1.00   0.00   H       ATOM   3632   1HB   GLN   325   13.635   23.616   17.146   1.00   0.00   H       ATOM   3633   2HB   GLN   325   15.084   23.878   16.201   1.00   0.00   H       ATOM   3634   1HG   GLN   325   16.217   22.379   18.140   1.00   0.00   H       ATOM   3635   2HG   GLN   325   14.853   22.930   19.053   1.00   0.00   H       ATOM   3636   HE1   GLN   325   16.167   26.288   18.677   1.00   0.00   H       ATOM   3637   1HE2   GLN   325   17.974   23.534   18.153   1.00   0.00   H       ATOM   3638   2HE2   GLN   325   18.038   25.269   18.565   1.00   0.00   H       ATOM   3639   N   PHE   326   12.509   20.976   17.485   1.00   0.00   N       ATOM   3640   CA   PHE   326   11.829   20.109   18.428   1.00   0.00   C       ATOM   3641   C   PHE   326   11.946   18.659   17.964   1.00   0.00   C       ATOM   3642   O   PHE   326   12.147   17.757   18.786   1.00   0.00   O       ATOM   3643   CB   PHE   326   10.357   20.511   18.564   1.00   0.00   C       ATOM   3644   CG   PHE   326   9.642   19.801   19.672   1.00   0.00   C       ATOM   3645   CD1   PHE   326   10.205   19.736   20.947   1.00   0.00   C       ATOM   3646   CD2   PHE   326   8.427   19.169   19.443   1.00   0.00   C       ATOM   3647   CE1   PHE   326   9.576   19.050   21.968   1.00   0.00   C       ATOM   3648   CE2   PHE   326   7.788   18.480   20.459   1.00   0.00   C       ATOM   3649   CZ   PHE   326   8.361   18.416   21.724   1.00   0.00   C       ATOM   3650   H   PHE   326   11.976   21.696   16.977   1.00   0.00   H       ATOM   3651   HA   PHE   326   12.285   20.212   19.412   1.00   0.00   H       ATOM   3652   1HB   PHE   326   9.765   20.309   17.670   1.00   0.00   H       ATOM   3653   2HB   PHE   326   10.211   21.572   18.767   1.00   0.00   H       ATOM   3654   HD1   PHE   326   11.155   20.233   21.140   1.00   0.00   H       ATOM   3655   HD2   PHE   326   7.972   19.216   18.453   1.00   0.00   H       ATOM   3656   HE1   PHE   326   10.028   19.005   22.958   1.00   0.00   H       ATOM   3657   HE2   PHE   326   6.834   17.987   20.267   1.00   0.00   H       ATOM   3658   HZ   PHE   326   7.859   17.870   22.523   1.00   0.00   H       ATOM   3659   N   PHE   327   11.847   18.437   16.653   1.00   0.00   N       ATOM   3660   CA   PHE   327   11.964   17.086   16.092   1.00   0.00   C       ATOM   3661   C   PHE   327   13.385   16.564   16.263   1.00   0.00   C       ATOM   3662   O   PHE   327   13.592   15.379   16.554   1.00   0.00   O       ATOM   3663   CB   PHE   327   11.633   17.061   14.584   1.00   0.00   C       ATOM   3664   CG   PHE   327   11.923   15.726   13.923   1.00   0.00   C       ATOM   3665   CD1   PHE   327   10.920   14.762   13.796   1.00   0.00   C       ATOM   3666   CD2   PHE   327   13.222   15.402   13.519   1.00   0.00   C       ATOM   3667   CE1   PHE   327   11.202   13.468   13.282   1.00   0.00   C       ATOM   3668   CE2   PHE   327   13.526   14.135   13.004   1.00   0.00   C       ATOM   3669   CZ   PHE   327   12.512   13.171   12.886   1.00   0.00   C       ATOM   3670   H   PHE   327   11.684   19.232   16.019   1.00   0.00   H       ATOM   3671   HA   PHE   327   11.279   16.405   16.598   1.00   0.00   H       ATOM   3672   1HB   PHE   327   12.193   17.794   14.004   1.00   0.00   H       ATOM   3673   2HB   PHE   327   10.584   17.265   14.365   1.00   0.00   H       ATOM   3674   HD1   PHE   327   9.902   15.003   14.101   1.00   0.00   H       ATOM   3675   HD2   PHE   327   14.011   16.148   13.606   1.00   0.00   H       ATOM   3676   HE1   PHE   327   10.408   12.746   13.190   1.00   0.00   H       ATOM   3677   HE2   PHE   327   14.544   13.898   12.696   1.00   0.00   H       ATOM   3678   HZ   PHE   327   12.740   12.181   12.489   1.00   0.00   H                    
     [0601]                                           TABLE 22                          ATOM   3282   N   SER   249   5.485   11.820   15.035       ATOM   3283   HN   SER   249   5.423   12.606   15.696       ATOM   3284   CA   SER   249   5.843   12.092   13.657       ATOM   3285   HA   SER   249   5.931   11.158   13.101       ATOM   3286   C   SER   249   7.158   12.818   13.598       ATOM   3287   O   SER   249   7.321   13.887   14.186       ATOM   3288   CB   SER   249   4.844   13.002   12.927       ATOM   3289   HB1   SER   249   3.840   12.580   12.989       ATOM   3290   HB2   SER   249   5.123   13.096   11.877       ATOM   3291   OG   SER   249   4.839   14.292   13.520       ATOM   3292   HG   SER   249   5.720   14.776   13.296       ATOM   3293   N   HIS   250   8.134   12.245   12.861       ATOM   3294   HN   HIS   250   7.939   11.349   12.390       ATOM   3295   CA   HIS   250   9.435   12.839   12.709       ATOM   3296   HA   HIS   250   9.863   13.073   13.683       ATOM   3297   C   HIS   250   9.343   14.104   11.916       ATOM   3298   O   HIS   250   9.857   15.142   12.331       ATOM   3299   CB   HIS   250   10.429   11.932   11.962       ATOM   3300   HB1   HIS   250   11.309   12.523   11.710       ATOM   3301   HB2   HIS   250   9.943   11.563   11.058       ATOM   3302   CG   HIS   250   10.889   10.742   12.751       ATOM   3303   ND1   HIS   250   10.132   9.614   12.972       ATOM   3304   HD1   HIS   250   9.172   9.443   12.639       ATOM   3305   CD2   HIS   250   12.079   10.519   13.374       ATOM   3306   HD2   HIS   250   12.911   11.222   13.391       ATOM   3307   CE1   HIS   250   10.894   8.770   13.712       ATOM   3308   HE1   HIS   250   10.562   7.787   14.046       ATOM   3309   NE2   HIS   250   12.084   9.276   13.981       ATOM   3310   HE2   HIS   250   12.845   8.842   14.521       ATOM   3311   N   LYS   251   8.665   14.062   10.753       ATOM   3312   HN   LYS   251   8.179   13.202   10.459       ATOM   3313   CA   LYS   251   8.632   15.236   9.933       ATOM   3314   HA   LYS   251   9.381   15.929   10.314       ATOM   3315   C   LYS   251   7.267   15.818   10.027       ATOM   3316   O   LYS   251   6.270   15.099   10.034       ATOM   3317   CB   LYS   251   8.960   14.968   8.449       ATOM   3318   HB1   LYS   251   9.911   14.438   8.403       ATOM   3319   HB2   LYS   251   9.026   15.928   7.938       ATOM   3320   CG   LYS   251   7.930   14.121   7.694       ATOM   3321   HG1   LYS   251   7.633   13.289   8.333       ATOM   3322   HG2   LYS   251   8.392   13.752   6.778       ATOM   3323   CD   LYS   251   6.663   14.885   7.303       ATOM   3324   HD1   LYS   251   6.176   15.376   8.145       ATOM   3325   HD2   LYS   251   5.895   14.252   6.857       ATOM   3326   CE   LYS   251   6.913   15.995   6.279       ATOM   3327   HE1   LYS   251   7.324   15.573   5.362       ATOM   3328   HE2   LYS   251   7.619   16.722   6.679       ATOM   3329   NZ   LYS   251   5.645   16.687   5.959       ATOM   3330   HZ1   LYS   251   5.823   17.431   5.269       ATOM   3331   HZ2   LYS   251   4.973   16.011   5.567       ATOM   3332   HZ3   LYS   251   5.253   17.101   6.816       ATOM   3333   N   GLU   252   7.195   17.157   10.115       ATOM   3334   HN   GLU   252   8.053   17.725   10.084       ATOM   3335   CA   GLU   252   5.921   17.787   10.251       ATOM   3336   HA   GLU   252   5.229   17.236   9.613       ATOM   3337   C   GLU   252   6.091   19.200   9.804       ATOM   3338   O   GLU   252   7.048   19.541   9.112       ATOM   3339   CB   GLU   252   5.436   17.791   11.712       ATOM   3340   HB1   GLU   252   4.703   18.590   11.822       ATOM   3341   HB2   GLU   252   6.299   17.965   12.354       ATOM   3342   CG   GLU   252   4.772   16.495   12.182       ATOM   3343   HG1   GLU   252   5.499   15.694   12.050       ATOM   3344   HG2   GLU   252   3.888   16.342   11.561       ATOM   3345   CD   GLU   252   4.404   16.684   13.647       ATOM   3346   OE1   GLU   252   5.329   16.611   14.500       ATOM   3347   OE2   GLU   252   3.197   16.904   13.934       ATOM   3349   N   GLU   253   5.118   20.052   10.161       ATOM   3350   HN   GLU   253   4.306   19.698   10.687       ATOM   3351   CA   GLU   253   5.184   21.439   9.827       ATOM   3352   HA   GLU   253   5.300   21.500   8.745       ATOM   3353   C   GLU   253   6.365   22.005   10.547       ATOM   3354   O   GLU   253   7.167   22.741   9.974       ATOM   3355   CB   GLU   253   3.923   22.184   10.303       ATOM   3356   HB1   GLU   253   3.866   22.096   11.388       ATOM   3357   HB2   GLU   253   3.056   21.720   9.832       ATOM   3358   CG   GLU   253   3.888   23.673   9.961       ATOM   3359   HG1   GLU   253   2.855   24.019   10.009       ATOM   3360   HG2   GLU   253   4.283   23.811   8.954       ATOM   3361   CD   GLU   253   4.743   24.427   10.969       ATOM   3362   OE1   GLU   253   4.525   24.234   12.194       ATOM   3363   OE2   GLU   253   5.632   25.200   10.523       ATOM   3365   N   ARG   254   6.512   21.644   11.836       ATOM   3366   HN   ARG   254   5.839   20.988   12.260       ATOM   3367   CA   ARG   254   7.590   22.159   12.625       ATOM   3368   HA   ARG   254   7.638   23.237   12.473       ATOM   3369   C   ARG   254   8.851   21.506   12.173       ATOM   3370   O   ARG   254   8.833   20.571   11.373       ATOM   3371   CB   ARG   254   7.432   21.887   14.130       ATOM   3372   HB1   ARG   254   6.524   22.315   14.554       ATOM   3373   HB2   ARG   254   8.247   22.289   14.731       ATOM   3374   CG   ARG   254   7.374   20.398   14.476       ATOM   3375   HG1   ARG   254   7.862   19.758   13.740       ATOM   3376   HG2   ARG   254   6.359   20.007   14.559       ATOM   3377   CD   ARG   254   8.042   20.050   15.808       ATOM   3378   HD1   ARG   254   7.880   18.987   15.989       ATOM   3379   HD2   ARG   254   7.573   20.659   16.580       ATOM   3380   NE   ARG   254   9.493   20.362   15.679       ATOM   3381   HE   ARG   254   10.014   20.055   14.845       ATOM   3382   CZ   ARG   254   10.130   21.055   16.668       ATOM   3383   NH1   ARG   254   9.437   21.460   17.772       ATOM   3384   HH1   ARG   254   9.917   21.982   18.518       ATOM   3385   HH1   ARG   254   8.433   21.242   17.858       ATOM   3386   NH2   ARG   254   11.459   21.344   16.552       ATOM   3387   HH2   ARG   254   11.939   21.866   17.298       ATOM   3388   HH2   ARG   254   11.981   21.039   15.718       ATOM   3389   N   TRP   255   9.990   22.014   12.678       ATOM   3390   HN   TRP   255   9.938   22.787   13.355       ATOM   3391   CA   TRP   255   11.271   21.504   12.295       ATOM   3392   HA   TRP   255   11.288   21.348   11.216       ATOM   3393   C   TRP   255   11.514   20.205   12.995       ATOM   3394   O   TRP   255   10.968   19.935   14.064       ATOM   3395   CB   TRP   255   12.436   22.449   12.636       ATOM   3396   HB1   TRP   255   13.371   21.920   12.453       ATOM   3397   HB2   TRP   255   12.354   22.730   13.686       ATOM   3398   CG   TRP   255   12.456   23.719   11.819       ATOM   3399   CD1   TRP   255   11.606   24.131   10.834       ATOM   3400   HD1   TRP   255   10.739   23.571   10.481       ATOM   3401   CD2   TRP   255   13.443   24.751   11.962       ATOM   3402   NE1   TRP   255   12.004   25.355   10.353       ATOM   3403   HE1   TRP   255   11.537   25.888   9.605       ATOM   3404   CE2   TRP   255   13.133   25.749   11.039       ATOM   3405   CE3   TRP   255   14.520   24.858   12.794       ATOM   3406   HE3   TRP   255   14.760   24.075   13.514       ATOM   3407   CZ2   TRP   255   13.900   26.875   10.933       ATOM   3408   HZ2   TRP   255   13.661   27.656   10.211       ATOM   3409   CZ3   TRP   255   15.291   25.994   12.687       ATOM   3410   HZ3   TRP   255   16.158   26.114   13.336       ATOM   3411   CH2   TRP   255   14.987   26.983   11.774       ATOM   3412   HH2   TRP   255   15.619   27.868   11.716       ATOM   3413   N   LYS   256   12.348   19.363   12.356       ATOM   3414   HN   LYS   256   12.749   19.698   11.468       ATOM   3415   CA   LYS   256   12.738   18.049   12.778       ATOM   3416   HA   LYS   256   11.871   17.450   13.059       ATOM   3417   C   LYS   256   13.653   18.108   13.963       ATOM   3418   O   LYS   256   13.708   17.164   14.745       ATOM   3419   CB   LYS   256   13.468   17.271   11.668       ATOM   3420   HB1   LYS   256   14.412   17.722   11.364       ATOM   3421   HB2   LYS   256   12.893   17.177   10.746       ATOM   3422   CG   LYS   256   13.825   15.836   12.055       ATOM   3423   HG1   LYS   256   13.005   15.297   12.531       ATOM   3424   HG2   LYS   256   14.656   15.769   12.756       ATOM   3425   CD   LYS   256   14.236   14.966   10.863       ATOM   3426   HD1   LYS   256   13.544   15.020   10.022       ATOM   3427   HD2   LYS   256   14.307   13.904   11.100       ATOM   3428   CE   LYS   256   15.601   15.333   10.276       ATOM   3429   HE1   LYS   256   16.375   15.222   11.035       ATOM   3430   HE2   LYS   256   15.591   16.365   9.927       ATOM   3431   NZ   LYS   256   15.917   14.444   9.135       ATOM   3432   HZ1   LYS   256   16.836   14.697   8.746       ATOM   3433   HZ2   LYS   256   15.938   13.465   9.457       ATOM   3434   HZ3   LYS   256   15.195   14.549   8.407       ATOM   3435   N   LYS   257   14.401   19.212   14.134       ATOM   3436   HN   LYS   257   14.235   20.031   13.532       ATOM   3437   CA   LYS   257   15.428   19.273   15.139       ATOM   3438   HA   LYS   257   16.232   18.567   14.932       ATOM   3439   C   LYS   257   14.887   18.948   16.499       ATOM   3440   O   LYS   257   15.469   18.140   17.221       ATOM   3441   CB   LYS   257   16.070   20.670   15.222       ATOM   3442   HB1   LYS   257   15.290   21.390   15.469       ATOM   3443   HB2   LYS   257   16.512   20.901   14.253       ATOM   3444   CG   LYS   257   17.171   20.796   16.277       ATOM   3445   HG1   LYS   257   17.899   19.986   16.234       ATOM   3446   HG2   LYS   257   16.788   20.792   17.297       ATOM   3447   CD   LYS   257   17.983   22.087   16.147       ATOM   3448   HD1   LYS   257   17.384   22.993   16.234       ATOM   3449   HD2   LYS   257   18.501   22.186   15.193       ATOM   3450   CE   LYS   257   19.078   22.237   17.205       ATOM   3451   HE1   LYS   257   19.783   21.409   17.130       ATOM   3452   HE2   LYS   257   18.635   22.236   18.201       ATOM   3453   NZ   LYS   257   19.806   23.510   17.002       ATOM   3454   HZ1   LYS   257   20.540   23.603   17.717       ATOM   3455   HZ2   LYS   257   20.236   23.514   16.066       ATOM   3456   HZ3   LYS   257   19.148   24.298   17.080       ATOM   3457   N   ARG   258   13.750   19.542   16.894       ATOM   3458   HN   ARG   258   13.236   20.166   16.255       ATOM   3459   CA   ARG   258   13.261   19.294   18.219       ATOM   3460   HA   ARG   258   14.028   19.593   18.932       ATOM   3461   C   ARG   258   12.967   17.833   18.351       ATOM   3462   O   ARG   258   13.325   17.200   19.343       ATOM   3463   CB   ARG   258   11.964   20.066   18.511       ATOM   3464   HB1   ARG   258   11.177   19.669   17.869       ATOM   3465   HB2   ARG   258   12.137   21.120   18.297       ATOM   3466   CG   ARG   258   11.483   19.957   19.958       ATOM   3467   HG1   ARG   258   11.418   18.931   20.322       ATOM   3468   HG2   ARG   258   10.490   20.376   20.122       ATOM   3469   CD   ARG   258   12.386   20.675   20.962       ATOM   3470   HD1   ARG   258   12.446   21.720   20.658       ATOM   3471   HD2   ARG   258   13.362   20.192   20.925       ATOM   3472   NE   ARG   258   11.759   20.534   22.307       ATOM   3473   HE   ARG   258   11.142   21.276   22.667       ATOM   3474   CZ   ARG   258   12.001   19.423   23.061       ATOM   3475   NH1   ARG   258   12.819   18.440   22.585       ATOM   3476   HH1   ARG   258   13.001   17.601   23.154       ATOM   3477   HH1   ARG   258   13.253   18.536   21.656       ATOM   3478   NH2   ARG   258   11.422   19.295   24.290       ATOM   3479   HH2   ARG   258   11.603   18.456   24.860       ATOM   3480   HH2   ARG   258   10.803   20.036   24.647       ATOM   3481   N   TYR   259   12.314   17.254   17.331       ATOM   3482   HN   TYR   259   12.083   17.813   16.497       ATOM   3483   CA   TYR   259   11.931   15.875   17.376       ATOM   3484   HA   TYR   259   11.329   15.699   18.268       ATOM   3485   C   TYR   259   13.163   15.024   17.420       ATOM   3486   O   TYR   259   13.263   14.099   18.225       ATOM   3487   CB   TYR   259   11.132   15.462   16.128       ATOM   3488   HB1   TYR   259   11.772   15.587   15.255       ATOM   3489   HB2   TYR   259   10.254   16.104   16.056       ATOM   3490   CG   TYR   259   10.729   14.037   16.283       ATOM   3491   CD1   TYR   259   9.549   13.718   16.915       ATOM   3492   HD1   TYR   259   8.912   14.514   17.301       ATOM   3493   CD2   TYR   259   11.526   13.023   15.806       ATOM   3494   HD2   TYR   259   12.465   13.261   15.307       ATOM   3495   CE1   TYR   259   9.163   12.407   17.065       ATOM   3496   HE1   TYR   259   8.224   12.167   17.565       ATOM   3497   CE2   TYR   259   11.145   11.710   15.954       ATOM   3498   HE2   TYR   259   11.782   10.912   15.571       ATOM   3499   CZ   TYR   259   9.963   11.400   16.583       ATOM   3500   OH   TYR   259   9.572   10.053   16.733       ATOM   3501   HH   TYR   259   8.549   10.002   16.846       ATOM   3502   N   GLU   260   14.148   15.339   16.558       ATOM   3503   HN   GLU   260   14.041   16.173   15.963       ATOM   3504   CA   GLU   260   15.342   14.551   16.439       ATOM   3505   HA   GLU   260   15.077   13.518   16.210       ATOM   3506   C   GLU   260   16.099   14.594   17.721       ATOM   3507   O   GLU   260   16.596   13.570   18.186       ATOM   3508   CB   GLU   260   16.279   15.034   15.315       ATOM   3509   HB1   GLU   260   15.729   15.006   14.374       ATOM   3510   HB2   GLU   260   17.140   14.366   15.275       ATOM   3511   CG   GLU   260   16.801   16.459   15.509       ATOM   3512   HG1   GLU   260   17.357   16.488   16.445       ATOM   3513   HG2   GLU   260   15.942   17.129   15.544       ATOM   3514   CD   GLU   260   17.704   16.793   14.329       ATOM   3515   OE1   GLU   260   17.854   15.919   13.433       ATOM   3516   OE2   GLU   260   18.260   17.924   14.312                    
     [0602]                                                               TABLE 23                          ATOM   3905   N   PHE   569   −12.735   −0.114   −4.694   0.00   0.00   −0.650   9.00   −17.40       ATOM   3906   HN   PHE   569   −12.725   0.834   −4.292   0.00   0.00   0.439   0.00   0.00       ATOM   3907   CA   PHE   569   −11.996   −0.393   −5.884   0.00   0.00   0.158   9.40   4.00       ATOM   3908   HA   PHE   569   −12.674   −0.839   −6.611   0.00   0.00   0.053   0.00   0.00       ATOM   3909   C   PHE   569   −10.861   −1.330   −5.692   0.00   0.00   0.396   9.82   4.00       ATOM   3910   O   PHE   569   −10.731   −2.262   −6.480   0.00   0.00   −0.396   8.17   −17.40       ATOM   3911   CB   PHE   569   −11.533   0.861   −6.631   0.00   0.00   −0.106   12.77   4.00       ATOM   3912   HB1   PHE   569   −10.749   0.631   −7.352   0.00   0.00   0.053   0.00   0.00       ATOM   3913   HB2   PHE   569   −11.135   1.610   −5.947   0.00   0.00   0.053   0.00   0.00       ATOM   3914   CG   PHE   569   −12.795   1.296   −7.281   0.00   0.00   0.000   7.26   0.60       ATOM   3915   CD1   PHE   569   −13.156   0.777   −8.502   0.00   0.00   −0.127   10.80   0.60       ATOM   3916   HD1   PHE   569   −12.506   0.054   −8.995   0.00   0.00   0.127   0.00   0.00       ATOM   3917   CD2   PHE   569   −13.632   2.187   −6.659   0.00   0.00   −0.127   10.80   0.60       ATOM   3918   HD2   PHE   569   −13.364   2.589   −5.682   0.00   0.00   0.127   0.00   0.00       ATOM   3919   CE1   PHE   569   −14.328   1.162   −9.106   0.00   0.00   −0.127   10.80   0.60       ATOM   3920   HE1   PHE   569   −14.602   0.750   −10.077   0.00   0.00   0.127   0.00   0.00       ATOM   3921   CE2   PHE   569   −14.806   2.577   −7.259   0.00   0.00   −0.127   10.80   0.60       ATOM   3922   HE2   PHE   569   −15.461   3.292   −6.761   0.00   0.00   0.127   0.00   0.00       ATOM   3923   CZ   PHE   569   −15.153   2.066   −8.486   0.00   0.00   −0.127   10.80   0.60       ATOM   3924   HZ   PHE   569   −16.081   2.378   −8.966   0.00   0.00   0.127   0.00   0.00       ATOM   3925   N   ILE   570   −10.054   −1.202   −4.615   0.00   0.00   −0.650   9.00   −17.40       ATOM   3926   HN   ILE   570   −10.257   −0.508   −3.882   0.00   0.00   0.439   0.00   0.00       ATOM   3927   CA   ILE   570   −8.900   −2.064   −4.520   0.00   0.00   0.158   9.40   4.00       ATOM   3928   HA   ILE   570   −8.327   −1.912   −5.434   0.00   0.00   0.053   0.00   0.00       ATOM   3929   C   ILE   570   −9.422   −3.452   −4.403   0.00   0.00   0.396   9.82   4.00       ATOM   3930   O   ILE   570   −8.710   −4.429   −4.622   0.00   0.00   −0.396   8.17   −17.40       ATOM   3931   CB   ILE   570   −8.024   −1.914   −3.301   0.00   0.00   −0.053   9.40   4.00       ATOM   3932   HB   ILE   570   −7.077   −2.412   −3.510   0.00   0.00   0.053   0.00   0.00       ATOM   3933   CG1   ILE   570   −8.549   −2.696   −2.074   0.00   0.00   −0.106   12.77   4.00       ATOM   3934   HG11   ILE   570   −7.876   −2.484   −1.243   0.00   0.00   0.053   0.00   0.00       ATOM   3935   HG12   ILE   570   −8.541   −3.754   −2.336   0.00   0.00   0.053   0.00   0.00       ATOM   3936   CG2   ILE   570   −7.818   −0.411   −3.056   0.00   0.00   −0.159   16.15   4.00       ATOM   3937   HG21   ILE   570   −7.187   −0.268   −2.179   0.00   0.00   0.053   0.00   0.00       ATOM   3938   HG22   ILE   570   −7.337   0.037   −3.926   0.00   0.00   0.053   0.00   0.00       ATOM   3939   HG23   ILE   570   −8.784   0.066   −2.890   0.00   0.00   0.053   0.00   0.00       ATOM   3940   CD1   ILE   570   −9.954   −2.393   −1.572   0.00   0.00   −0.159   16.15   4.00       ATOM   3941   HD11   ILE   570   −10.175   −3.021   −0.709   0.00   0.00   0.053   0.00   0.00       ATOM   3942   HD12   ILE   570   −10.019   −1.344   −1.284   0.00   0.00   0.053   0.00   0.00       ATOM   3943   HD13   ILE   570   −10.675   −2.597   −2.363   0.00   0.00   0.053   0.00   0.00       ATOM   3944   N   GLY   571   −10.703   −3.559   −4.031   0.00   0.00   −0.650   9.00   −17.40       ATOM   3945   HN   GLY   571   −11.269   −2.709   −3.897   0.00   0.00   0.439   0.00   0.00       ATOM   3946   CA   GLY   571   −11.287   −4.831   −3.820   0.00   0.00   0.105   9.40   4.00       ATOM   3947   HA1   GLY   571   −10.745   −5.613   −4.352   0.00   0.00   0.053   0.00   0.00       ATOM   3948   HA2   GLY   571   −12.320   −4.859   −4.166   0.00   0.00   0.053   0.00   0.00       ATOM   3949   C   GLY   571   −11.178   −4.965   −2.354   0.00   0.00   0.396   9.82   4.00       ATOM   3950   O   GLY   571   −10.077   −5.124   −1.829   0.00   0.00   −0.396   8.17   −17.40       ATOM   3951   N   ARG+   572   −12.317   −4.873   −1.646   0.00   0.00   −0.650   9.00   −17.40       ATOM   3952   HN   ARG+   572   −13.233   −4.750   −2.101   0.00   0.00   0.439   0.00   0.00       ATOM   3953   CA   ARG+   572   −12.183   −4.956   −0.232   0.00   0.00   0.158   9.40   4.00       ATOM   3954   HA   ARG+   572   −11.507   −4.162   0.085   0.00   0.00   0.053   0.00   0.00       ATOM   3955   C   ARG+   572   −11.623   −6.302   0.094   0.00   0.00   0.396   9.82   4.00       ATOM   3956   O   ARG+   572   −10.832   −6.407   1.030   0.00   0.00   −0.396   8.17   −17.40       ATOM   3957   CB   ARG+   572   −13.448   −4.583   0.589   0.00   0.00   −0.106   12.77   4.00       ATOM   3958   HB1   ARG+   572   −13.660   −3.532   0.394   0.00   0.00   0.053   0.00   0.00       ATOM   3959   HB2   ARG+   572   −13.214   −4.758   1.639   0.00   0.00   0.053   0.00   0.00       ATOM   3960   CG   ARG+   572   −14.750   −5.336   0.314   0.00   0.00   −0.106   12.77   4.00       ATOM   3961   HG1   ARG+   572   −14.704   −6.393   0.577   0.00   0.00   0.053   0.00   0.00       ATOM   3962   HG2   ARG+   572   −15.051   −5.315   −0.733   0.00   0.00   0.053   0.00   0.00       ATOM   3963   CD   ARG+   572   −15.948   −4.783   1.086   0.00   0.00   0.374   12.77   4.00       ATOM   3964   HD1   ARG+   572   −15.631   −4.656   2.121   0.00   0.00   0.053   0.00   0.00       ATOM   3965   HD2   ARG+   572   −16.752   −5.514   0.996   0.00   0.00   0.053   0.00   0.00       ATOM   3966   NE   ARG+   572   −16.312   −3.482   0.457   0.00   0.00   −0.819   9.00   −24.67       ATOM   3967   HE   ARG+   572   −15.775   −3.134   −0.350   0.00   0.00   0.407   0.00   0.00       ATOM   3968   CZ   ARG+   572   −17.355   −2.751   0.948   0.00   0.00   0.796   6.95   4.00       ATOM   3969   NH1   ARG+   572   −18.058   −3.203   2.027   0.00   0.00   −0.746   9.00   −24.67       ATOM   3970   HH11   ARG+   572   −18.845   −2.651   2.397   0.00   0.00   0.407   0.00   0.00       ATOM   3971   HH12   ARG+   572   −17.802   −4.096   2.471   0.00   0.00   0.407   0.00   0.00       ATOM   3972   NH2   ARG+   572   −17.693   −1.567   0.360   0.00   0.00   −0.746   9.00   −24.67       ATOM   3973   HH21   ARG+   572   −18.480   −1.015   0.730   0.00   0.00   0.407   0.00   0.00       ATOM   3974   HH22   ARG+   572   −17.161   −1.226   −0.453   0.00   0.00   0.407   0.00   0.00       ATOM   3975   N   PRO   573   −11.961   −7.344   −0.622   0.00   0.00   −0.422   9.00   −17.40       ATOM   3976   CA   PRO   573   −11.291   −8.579   −0.339   0.00   0.00   0.158   9.40   4.00       ATOM   3977   HA   PRO   573   −11.154   −8.632   0.741   0.00   0.00   0.053   0.00   0.00       ATOM   3978   CD   PRO   573   −13.319   −7.573   −1.087   0.00   0.00   0.105   12.77   4.00       ATOM   3979   HD1   PRO   573   −13.317   −7.311   −2.145   0.00   0.00   0.053   0.00   0.00       ATOM   3980   HD2   PRO   573   −13.951   −6.917   −0.488   0.00   0.00   0.053   0.00   0.00       ATOM   3981   C   PRO   573   −9.985   −8.548   −1.058   0.00   0.00   0.396   9.82   4.00       ATOM   3982   O   PRO   573   −9.935   −8.034   −2.174   0.00   0.00   −0.396   8.17   −17.40       ATOM   3983   CB   PRO   573   −12.201   −9.700   −0.834   0.00   0.00   −0.106   12.77   4.00       ATOM   3984   HB1   PRO   573   −12.156   −10.561   −0.167   0.00   0.00   0.053   0.00   0.00       ATOM   3985   HB2   PRO   573   −11.906   −10.030   −1.830   0.00   0.00   0.053   0.00   0.00       ATOM   3986   CG   PRO   573   −13.598   −9.062   −0.840   0.00   0.00   −0.106   12.77   4.00       ATOM   3987   HG1   PRO   573   −14.104   −9.223   0.112   0.00   0.00   0.053   0.00   0.00       ATOM   3988   HG2   PRO   573   −14.218   −9.490   −1.627   0.00   0.00   0.053   0.00   0.00       ATOM   3989   N   HIS   574   −8.918   −9.088   −0.446   0.00   0.00   −0.650   9.00   −17.40       ATOM   3990   HN   HIS   574   −9.011   −9.464   0.508   0.00   0.00   0.439   0.00   0.00       ATOM   3991   CA   HIS   574   −7.654   −9.144   −1.112   0.00   0.00   0.158   9.40   4.00       ATOM   3992   HA   HIS   574   −7.815   −9.682   −2.046   0.00   0.00   0.053   0.00   0.00       ATOM   3993   C   HIS   574   −6.721   −9.869   −0.202   0.00   0.00   0.396   9.82   4.00       ATOM   3994   O   HIS   574   −7.129   −10.385   0.837   0.00   0.00   −0.396   8.17   −17.40       ATOM   3995   CB   HIS   574   −7.059   −7.769   −1.467   0.00   0.00   −0.106   12.77   4.00       ATOM   3996   HB1   HIS   574   −7.694   −7.307   −2.223   0.00   0.00   0.053   0.00   0.00       ATOM   3997   HB2   HIS   574   −6.051   −7.922   −1.852   0.00   0.00   0.053   0.00   0.00       ATOM   3998   CG   HIS   574   −6.964   −6.819   −0.312   0.00   0.00   0.241   7.26   0.60       ATOM   3999   ND1   HIS   574   −8.030   −6.101   0.183   0.00   0.00   −0.481   9.25   −17.40       ATOM   4000   CD2   HIS   574   −5.890   −6.457   0.441   0.00   0.00   −0.177   10.80   0.60       ATOM   4001   HD2   HIS   574   −4.880   −6.845   0.309   0.00   0.00   0.127   0.00   0.00       ATOM   4002   CE1   HIS   574   −7.552   −5.346   1.204   0.00   0.00   0.064   10.80   0.60       ATOM   4003   HE1   HIS   574   −8.165   −4.667   1.796   0.00   0.00   0.127   0.00   0.00       ATOM   4004   NE2   HIS   574   −6.258   −5.528   1.398   0.00   0.00   −0.292   9.25   −17.40       ATOM   4005   HE2   HIS   574   −5.657   −5.079   2.104   0.00   0.00   0.393   0.00   0.00       ATOM   4006   N   VAL   575   −5.435   −9.962   −0.590   0.00   0.00   −0.650   9.00   −17.40       ATOM   4007   HN   VAL   575   −5.128   −9.541   −1.479   0.00   0.00   0.439   0.00   0.00       ATOM   4008   CA   VAL   575   −4.500   −10.651   0.245   0.00   0.00   0.158   9.40   4.00       ATOM   4009   HA   VAL   575   −4.879   −11.659   0.413   0.00   0.00   0.053   0.00   0.00       ATOM   4010   C   VAL   575   −4.391   −9.900   1.531   0.00   0.00   0.396   9.82   4.00       ATOM   4011   O   VAL   575   −4.487   −10.475   2.614   0.00   0.00   −0.396   8.17   −17.40       ATOM   4012   CB   VAL   575   −3.126   −10.715   −0.352   0.00   0.00   −0.053   9.40   4.00       ATOM   4013   HB   VAL   575   −2.785   −9.698   −0.546   0.00   0.00   0.053   0.00   0.00       ATOM   4014   CG1   VAL   575   −2.190   −11.413   0.650   0.00   0.00   −0.159   16.15   4.00       ATOM   4015   HG11   VAL   575   −1.185   −11.468   0.231   0.00   0.00   0.053   0.00   0.00       ATOM   4016   HG12   VAL   575   −2.165   −10.846   1.580   0.00   0.00   0.053   0.00   0.00       ATOM   4017   HG13   VAL   575   −2.556   −12.420   0.849   0.00   0.00   0.053   0.00   0.00       ATOM   4018   CG2   VAL   575   −3.217   −11.421   −1.715   0.00   0.00   −0.159   16.15   4.00       ATOM   4019   HG21   VAL   575   −2.225   −11.476   −2.163   0.00   0.00   0.053   0.00   0.00       ATOM   4020   HG22   VAL   575   −3.609   −12.429   −1.577   0.00   0.00   0.053   0.00   0.00       ATOM   4021   HG23   VAL   575   −3.881   −10.860   −2.372   0.00   0.00   0.053   0.00   0.00       ATOM   4022   N   TRP   576   −4.225   −8.570   1.437   0.00   0.00   −0.650   9.00   −17.40       ATOM   4023   HN   TRP   576   −4.213   −8.117   0.512   0.00   0.00   0.439   0.00   0.00       ATOM   4024   CA   TRP   576   −4.065   −7.781   2.621   0.00   0.00   0.158   9.40   4.00       ATOM   4025   HA   TRP   576   −3.401   −8.329   3.289   0.00   0.00   0.053   0.00   0.00       ATOM   4026   C   TRP   576   −5.422   −7.601   3.223   0.00   0.00   0.396   9.82   4.00       ATOM   4027   O   TRP   576   −6.425   −8.044   2.667   0.00   0.00   −0.396   8.17   −17.40       ATOM   4028   CB   TRP   576   −3.467   −6.389   2.347   0.00   0.00   −0.106   12.77   4.00       ATOM   4029   HB1   TRP   576   −4.222   −5.783   1.847   0.00   0.00   0.053   0.00   0.00       ATOM   4030   HB2   TRP   576   −2.591   −6.510   1.710   0.00   0.00   0.053   0.00   0.00       ATOM   4031   CG   TRP   576   −3.034   −5.654   3.590   0.00   0.00   0.000   7.26   0.60       ATOM   4032   CD1   TRP   576   −3.706   −4.757   4.366   0.00   0.00   −0.177   10.80   0.60       ATOM   4033   HD1   TRP   576   −4.724   −4.411   4.185   0.00   0.00   0.127   0.00   0.00       ATOM   4034   CD2   TRP   576   −1.738   −5.817   4.184   0.00   0.00   0.000   6.80   0.60       ATOM   4035   NE1   TRP   576   −2.909   −4.353   5.412   0.00   0.00   −0.292   9.00   −17.40       ATOM   4036   HE1   TRP   576   −3.175   −3.682   6.147   0.00   0.00   0.393   0.00   0.00       ATOM   4037   CE2   TRP   576   −1.695   −4.997   5.312   0.00   0.00   −0.050   6.80   0.60       ATOM   4038   CE3   TRP   576   −0.672   −6.589   3.822   0.00   0.00   −0.127   10.80   0.60       ATOM   4039   HE3   TRP   576   −0.710   −7.231   2.942   0.00   0.00   0.127   0.00   0.00       ATOM   4040   CZ2   TRP   576   −0.579   −4.937   6.097   0.00   0.00   −0.127   10.80   0.60       ATOM   4041   HZ2   TRP   576   −0.541   −4.299   6.980   0.00   0.00   0.127   0.00   0.00       ATOM   4042   CZ3   TRP   576   0.453   −6.524   4.614   0.00   0.00   −0.127   10.80   0.60       ATOM   4043   HZ3   TRP   576   1.325   −7.124   4.354   0.00   0.00   0.127   0.00   0.00       ATOM   4044   CH2   TRP   576   0.497   −5.714   5.730   0.00   0.00   −0.127   10.80   0.60       ATOM   4045   HH2   TRP   576   1.404   −5.689   6.335   0.00   0.00   0.127   0.00   0.00       ATOM   4046   N   THR   577   −5.478   −6.960   4.406   0.00   0.00   −0.650   9.00   −17.40       ATOM   4047   HN   THR   577   −4.609   −6.605   4.830   0.00   0.00   0.439   0.00   0.00       ATOM   4048   CA   THR   577   −6.724   −6.763   5.087   0.00   0.00   0.158   9.40   4.00       ATOM   4049   HA   THR   577   −7.361   −7.638   4.956   0.00   0.00   0.053   0.00   0.00       ATOM   4050   C   THR   577   −7.427   −5.557   4.530   0.00   0.00   0.396   9.82   4.00       ATOM   4051   O   THR   577   −6.826   −4.710   3.870   0.00   0.00   −0.396   8.17   −17.40       ATOM   4052   CB   THR   577   −6.570   −6.553   6.565   0.00   0.00   0.060   9.40   4.00       ATOM   4053   HB   THR   577   −5.976   −7.370   6.975   0.00   0.00   0.053   0.00   0.00       ATOM   4054   OG1   THR   577   −7.841   −6.556   7.197   0.00   0.00   −0.537   11.04   −17.40       ATOM   4055   HG1   THR   577   −8.151   −5.586   7.351   0.00   0.00   0.424   0.00   0.00       ATOM   4056   CG2   THR   577   −5.859   −5.209   6.803   0.00   0.00   −0.159   16.15   4.00       ATOM   4057   HG21   THR   577   −5.741   −5.044   7.874   0.00   0.00   0.053   0.00   0.00       ATOM   4058   HG22   THR   577   −4.878   −5.227   6.328   0.00   0.00   0.053   0.00   0.00       ATOM   4059   HG23   THR   577   −6.454   −4.402   6.375   0.00   0.00   0.053   0.00   0.00       ATOM   4060   N   VAL   578   −8.752   −5.496   4.776   0.00   0.00   −0.650   9.00   −17.40       ATOM   4061   HN   VAL   578   −9.146   −6.262   5.340   0.00   0.00   0.439   0.00   0.00       ATOM   4062   CA   VAL   578   −9.680   −4.483   4.341   0.00   0.00   0.158   9.40   4.00       ATOM   4063   HA   VAL   578   −9.565   −4.236   3.286   0.00   0.00   0.053   0.00   0.00       ATOM   4064   C   VAL   578   −9.519   −3.195   5.093   0.00   0.00   0.396   9.82   4.00       ATOM   4065   O   VAL   578   −9.875   −2.130   4.588   0.00   0.00   −0.396   8.17   −17.40       ATOM   4066   CB   VAL   578   −11.111   −4.910   4.503   0.00   0.00   −0.053   9.40   4.00       ATOM   4067   HB   VAL   578   −11.293   −5.133   5.554   0.00   0.00   0.053   0.00   0.00       ATOM   4068   CG1   VAL   578   −12.025   −3.762   4.037   0.00   0.00   −0.159   16.15   4.00       ATOM   4069   HG11   VAL   578   −13.068   −4.059   4.149   0.00   0.00   0.053   0.00   0.00       ATOM   4070   HG12   VAL   578   −11.833   −2.876   4.642   0.00   0.00   0.053   0.00   0.00       ATOM   4071   HG13   VAL   578   −11.822   −3.538   2.990   0.00   0.00   0.053   0.00   0.00       ATOM   4072   CG2   VAL   578   −11.316   −6.226   3.730   0.00   0.00   −0.159   16.15   4.00       ATOM   4073   HG21   VAL   578   −12.351   −6.553   3.836   0.00   0.00   0.053   0.00   0.00       ATOM   4074   HG22   VAL   578   −11.092   −6.067   2.675   0.00   0.00   0.053   0.00   0.00       ATOM   4075   HG23   VAL   578   −10.651   −6.991   4.131   0.00   0.00   0.053   0.00   0.00       ATOM   4076   N   ASP−   579   −9.013   −3.248   6.336   0.00   0.00   −0.650   9.00   −17.40       ATOM   4077   HN   ASP−   579   −8.654   −4.137   6.714   0.00   0.00   0.439   0.00   0.00       ATOM   4078   CA   ASP−   579   −8.977   −2.054   7.134   0.00   0.00   0.158   9.40   4.00       ATOM   4079   HA   ASP−   579   −9.990   −1.690   7.308   0.00   0.00   0.053   0.00   0.00       ATOM   4080   C   ASP−   579   −8.193   −0.989   6.430   0.00   0.00   0.396   9.82   4.00       ATOM   4081   O   ASP−   579   −8.634   0.156   6.351   0.00   0.00   −0.396   8.17   −17.40       ATOM   4082   CB   ASP−   579   −8.321   −2.272   8.508   0.00   0.00   −0.336   12.77   4.00       ATOM   4083   HB1   ASP−   579   −7.252   −2.424   8.357   0.00   0.00   0.053   0.00   0.00       ATOM   4084   HB2   ASP−   579   −8.773   −3.152   8.967   0.00   0.00   0.053   0.00   0.00       ATOM   4085   CG   ASP−   579   −8.572   −1.033   9.360   0.00   0.00   0.297   9.82   4.00       ATOM   4086   OD1   ASP−   579   −9.160   −0.055   8.826   0.00   0.00   −0.534   8.17   −18.95       ATOM   4087   OD2   ASP−   579   −8.178   −1.048   10.557   0.00   0.00   −0.534   8.17   −18.95       ATOM   4088   N   LEU   580   −7.025   −1.341   5.867   0.00   0.00   −0.650   9.00   −17.40       ATOM   4089   HN   LEU   580   −6.724   −2.326   5.882   0.00   0.00   0.439   0.00   0.00       ATOM   4090   CA   LEU   580   −6.196   −0.350   5.246   0.00   0.00   0.158   9.40   4.00       ATOM   4091   HA   LEU   580   −5.920   0.408   5.980   0.00   0.00   0.053   0.00   0.00       ATOM   4092   C   LEU   580   −6.944   0.297   4.121   0.00   0.00   0.396   9.82   4.00       ATOM   4093   O   LEU   580   −6.917   1.519   3.977   0.00   0.00   −0.396   8.17   −17.40       ATOM   4094   CB   LEU   580   −4.891   −0.941   4.683   0.00   0.00   −0.106   12.77   4.00       ATOM   4095   HB1   LEU   580   −4.315   −0.230   4.091   0.00   0.00   0.053   0.00   0.00       ATOM   4096   HB2   LEU   580   −5.052   −1.797   4.028   0.00   0.00   0.053   0.00   0.00       ATOM   4097   CG   LEU   580   −3.925   −1.439   5.776   0.00   0.00   −0.053   9.40   4.00       ATOM   4098   HG   LEU   580   −3.081   −1.976   5.343   0.00   0.00   0.053   0.00   0.00       ATOM   4099   CD1   LEU   580   −3.360   −0.268   6.597   0.00   0.00   −0.159   16.15   4.00       ATOM   4100   HD11   LEU   580   −2.682   −0.652   7.360   0.00   0.00   0.053   0.00   0.00       ATOM   4101   HD12   LEU   580   −2.818   0.410   5.938   0.00   0.00   0.053   0.00   0.00       ATOM   4102   HD13   LEU   580   −4.179   0.269   7.076   0.00   0.00   0.053   0.00   0.00       ATOM   4103   CD2   LEU   580   −4.580   −2.512   6.662   0.00   0.00   −0.159   16.15   4.00       ATOM   4104   HD21   LEU   580   −3.870   −2.840   7.421   0.00   0.00   0.053   0.00   0.00       ATOM   4105   HD22   LEU   580   −5.463   −2.095   7.147   0.00   0.00   0.053   0.00   0.00       ATOM   4106   HD23   LEU   580   −4.872   −3.363   6.047   0.00   0.00   0.053   0.00   0.00       ATOM   4107   N   ASN   581   −7.656   −0.492   3.295   0.00   0.00   −0.650   9.00   −17.40       ATOM   4108   HN   ASN   581   −7.701   −1.512   3.435   0.00   0.00   0.439   0.00   0.00       ATOM   4109   CA   ASN   581   −8.348   0.143   2.215   0.00   0.00   0.158   9.40   4.00       ATOM   4110   HA   ASN   581   −7.614   0.690   1.623   0.00   0.00   0.053   0.00   0.00       ATOM   4111   C   ASN   581   −9.358   1.067   2.801   0.00   0.00   0.396   9.82   4.00       ATOM   4112   O   ASN   581   −9.577   2.164   2.290   0.00   0.00   −0.396   8.17   −17.40       ATOM   4113   CB   ASN   581   −9.043   −0.820   1.223   0.00   0.00   −0.106   12.77   4.00       ATOM   4114   HB1   ASN   581   −8.340   −1.519   0.769   0.00   0.00   0.053   0.00   0.00       ATOM   4115   HB2   ASN   581   −9.527   −0.287   0.405   0.00   0.00   0.053   0.00   0.00       ATOM   4116   CG   ASN   581   −10.120   −1.658   1.898   0.00   0.00   0.396   9.82   4.00       ATOM   4117   OD1   ASN   581   −9.918   −2.843   2.153   0.00   0.00   −0.396   8.17   −17.40       ATOM   4118   ND2   ASN   581   −11.299   −1.042   2.175   0.00   0.00   −0.879   13.25   −17.40       ATOM   4119   HD21   ASN   581   −11.426   −0.046   1.945   0.00   0.00   0.439   0.00   0.00       ATOM   4120   HD22   ASN   581   −12.065   −1.571   2.615   0.00   0.00   0.439   0.00   0.00       ATOM   4121   N   ASN   582   −9.999   0.644   3.904   0.00   0.00   −0.650   9.00   −17.40       ATOM   4122   HN   ASN   582   −9.776   −0.274   4.315   0.00   0.00   0.439   0.00   0.00       ATOM   4123   CA   ASN   582   −10.992   1.480   4.500   0.00   0.00   0.158   9.40   4.00       ATOM   4124   HA   ASN   582   −11.757   1.737   3.768   0.00   0.00   0.053   0.00   0.00       ATOM   4125   C   ASN   582   −10.368   2.745   5.008   0.00   0.00   0.396   9.82   4.00       ATOM   4126   O   ASN   582   −10.850   3.834   4.701   0.00   0.00   −0.396   8.17   −17.40       ATOM   4127   CB   ASN   582   −11.689   0.825   5.707   0.00   0.00   −0.106   12.77   4.00       ATOM   4128   HB1   ASN   582   −12.291   1.578   6.215   0.00   0.00   0.053   0.00   0.00       ATOM   4129   HB2   ASN   582   −10.928   0.434   6.382   0.00   0.00   0.053   0.00   0.00       ATOM   4130   CG   ASN   582   −12.576   −0.306   5.206   0.00   0.00   0.396   9.82   4.00       ATOM   4131   OD1   ASN   582   −13.022   −0.296   4.060   0.00   0.00   −0.396   8.17   −17.40       ATOM   4132   ND2   ASN   582   −12.851   −1.303   6.088   0.00   0.00   −0.879   13.25   −17.40       ATOM   4133   HD21   ASN   582   −12.457   −1.273   7.039   0.00   0.00   0.439   0.00   0.00       ATOM   4134   HD22   ASN   582   −13.454   −2.089   5.805   0.00   0.00   0.439   0.00   0.00                    
     [0603]               TABLE 24                          N-acetylglucosyaminyltransferases                         Enzyme   Donor   Acceptor               α-1,3-mannosyl-glycoprotein   UDP-D-GlcNAc   α-D-mannosyl-1,3 (R1)-       β-1,2 N-acetylglucosaminyl       β-D-mannosyl-R2       transferase       (GnT I) (EC 2.4.1.101)       α-1,6-mannosyl-glycoprotein-β   UDP-D-GlcNAc   α-D-mannosyl-1,6 (N-acetyl-       1,2 N-acetylglucosaminyl transferase       β-D glucosaminyl-1,2-α-D-       (GAT) (GnT II) (EC 2.4.1.143)       (mannosyl-1,3-)-β-D-               mannosyl-R       α-1,3(6)-mannosylglycoprotein   UDP-D-GlcNAc   N-acetyl-β-D-glucosaminyl-       β 1,6-N-acetyl-glucosaminyl transferase       1,2 alpha-D-mannosyl-       (EC 2.4.1.155) (GnT V)       1,3(6)-(N-acetyl-β-D-               glucosaminyl-1,2-α-D-mannosyl-               1,6(3)-βD-mannosyl-1,4-N-acetyl-β-D-               glucosaminyl-R       β-1,3-galactosyl-O-glycosyl   UDP-D-GlcNAc   β-D-galactosyl-1,3 N-       glycoprotein-β1,6-N acetylglucosaminyl       acetyl-D-galactosaminyl-R       transferase (EC 2.4.1.102)       (β1,6 (O-linked, core 2))       β-1,4-mannosyl-glycoprotein   UDP-D-GlcNAc   N-acetyl-β-D-glucosaminyl-1,2       β-1,4-N-acetylglucosaminyl transferase       alpha-D-mannosyl-1,3-(N-acetyl-       (GnT III) (EC 2.4.1.144)       β-D-glucosaminyl-1,2-α-D-               mannosyl-1,6)-β-D-mannosyl-1,4-               N-acetyl-β-D-glucosaminyl-R                    
     [0604]               TABLE 25                            a Ab initio Calculated Geometrical Parameters of the Points observed on PES&#39;s described       on FIGS. 1 (a) through 3 (b) at the HF/6-31G* and DFT/B3LYP/6-31G* levels                                         Torsional           Bond Lengths   Bond Angles   Angles                                                 Cl-Oa   Ha-Oa   HA-O1   Cl-O1   Cl-O5   Cl-O5-C5   Cl-O5-C5-C4                                                                         Conformer   HF   B3LYP   HF   B3LYP   HF   B3LYP   HF   B3LYP   HF   B3LYP   HF   B3LYP   HF   B3LYP                                                                                 R   2.800   2.800   0.959   0.985   1.847   1.818   1.478   1.519   1.359   1.371   120.2   119.8   58.3   59.3       INT1   1.551   1.532   0.994   1.055   1.832   1.801   2.985   2.829   1.333   1.369   125.9   124.3   9.7   46.5       INT2   2.800   2.800   2.026   1.981   1.848   1.848   1.492   1.529   1.368   1.381   120.1   120.5   56.4   54.2       INT3   2.800   2.800   2.044   2.021   0.990   1.112   2.731   2.663   1.230   1.253   127.4   125.4   20.4   21.0       INT4   2.800   2.800   0.961   0.988   0.987   1.038   3.288   3.733   1.233   1.259   125.5   122.2   42.4   48.0       INT5   1.502   1.653   1.000   1.032   0.988   1.035   3.306   3.467   1.350   1.330   125.1   123.6   43.4   7.5       TS1   2.003   2.158   0.973   1.000   1.834   1.806   2.686   2.535   1.277   1.290   124.3   123.6   51.3   52.2       TS2   1.447   1.499   1.380   1.361   1.832   1.800   3.009   3.014   1.371   1.379   123.8   124.9   47.6   27.5       TS3   2.800   2.800   1.599   1.638   1.848   1.848   1.489   1.524   1.364   1.378   119.6   120.0   56.5   56.6       TS4   2.490   2.426   2.030   1.993   1.848   1.811   1.821   1.863   1.301   1.331   120.3   118.8   47.7   55.0       TS5   1.399   1.423   2.067   2.044   1.291   1.221   3.229   3.150   1.391   1.412   122.9   121.5   47.6   48.0       TS6   2.800   2.800   2.035   2.013   1.280   1.228   2.454   2.668   1.251   1.289   123.6   121.3   43.6   47.2       TS7   2.476   2.379   2.040   2.027   1.005   1.081   2.728   2.540   1.254   1.296   125.1   123.9   34.4   39.0       TS8   1.546   1.626   0.996   1.036   1.304   1.247   2.908   2.843   1.333   1.337   125.7   123.9   13.3   5.9       TS9   2.800   2.800   0.961   0.987   1.239   1.169   1.846   1.950   1.282   1.286   122.1   121.9   58.0   57.3       TS10   2.656   2.653   0.960   0.991   0.992   1.141   3.403   2.068   1.237   1.276   125.2   123.4   45.9   51.6       TS11   1.457   1.518   1.300   1.362   1.006   1.070   3.063   2.897   1.364   1.363   124.0   123.1   52.5   20.4       PC1   1.397   1.424   2.067   2.044   1.833   1.802   3.206   3.260   1.394   1.413   122.2   121.0   51.5   49.4       PC2   1.395   1.428   2.067   2.046   1.007   1.076   3.270   3.253   1.392   1.410   122.3   122.5   53.0   43.1                            
     [0605]               TABLE 26                          Comparison of the ab initio Relative Energies (kcal/mol)       Calculated by Various Methods for the Points observed       on PES&#39;s described on FIGS. 1 (a) through 3 (b).                                 Geometry   HF/6-31G*   HF/6-31G*   B3LYP/6-31G*   B3LYP/6-31G*       Energy   6-31G*   6-31++G**   6-31G*   6-31++G**                                         R   0.00 a     0.00 b     0.00 c     0.00 d         INT1   11.52   11.95   10.28   7.60       INT2   35.33   34.18   32.82   30.41       INT3   60.10   56.65   57.86   54.36       INT4   33.76   30.63   29.25   25.77       INT5   30.33   28.29   19.90   17.34       TS1   19.32   18.38   16.06   13.35       TS2   26.20   27.11   14.39   14.65       TS3   50.45   50.53   37.63   36.34       TS4   39.17   38.55   34.94   32.20       TS5   6.30   8.22   1.32   −0.22       TS6   81.78   77.92   66.96   59.80       TS7   70.84   64.89   62.43   54.68       TS8   43.18   42.98   28.12   26.36       TS9   54.59   53.27   39.88   37.55       TS10   47.68   41.42   40.96   37.64       TS11   53.50   52.28   37.92   34.35       PC1   −26.22   −23.87   −21.98   −22.37       PC2   −1.35   −1.81   0.98   −2.99