Repository: biopython/biopython

Issue:
DSSP support for mmCIF, perhaps not completely resolved?
Relevant link from 2015: https://github.com/biopython/biopython/issues/459

I am reporting a problem with Biopython version, Python version, and operating system as follows:

3.6.3 (default, Oct  3 2017, 21:45:48) 
[GCC 7.2.0]
CPython
Linux-4.13.0-37-generic-x86_64-with-Ubuntu-17.10-artful
1.70

It is expected that Bio.PDB.DSSP supports the processing of all mmCIF files from the Protein Data Bank.

I have tried two files thus far, which were retrieved directly from the Protein Data Bank.  One file succeeded, but another failed.  The two files are attached.  Github is making me add a .txt extension to the files in order to upload them.  Please remove the .txt extension before trying my test below.

Here's a minimal example of the success, and the failure.  Bio.PDB.DSSP is looking for a Chain named "A" in the second file, despite the fact that only a Chain named "E" exists.

```
Python 3.6.3 (default, Oct  3 2017, 21:45:48) 
[GCC 7.2.0] on linux
Type "help", "copyright", "credits" or "license" for more information.
>>>
>>> from Bio.PDB.MMCIFParser import MMCIFParser
>>> from Bio.PDB import DSSP
>>> parser = MMCIFParser()
>>> 
>>> path = "1a6l.cif"
>>> structure = parser.get_structure("tmp", path)
>>> model = list(structure.get_models())
>>> chain = list(model[0].get_chains())
>>> structure, model, chain
(<Structure id=tmp>, [<Model id=0>], [<Chain id=A>])
>>> output = DSSP(model[0], path) 
>>> 
>>> path = "1a7g.cif"
>>> structure = parser.get_structure("tmp", path)
>>> model = list(structure.get_models())
>>> chain = list(model[0].get_chains())
>>> structure, model, chain
(<Structure id=tmp>, [<Model id=0>], [<Chain id=E>])
>>> output = DSSP(model[0], path)
Traceback (most recent call last):
  File "<stdin>", line 1, in <module>
  File "/usr/lib/python3/dist-packages/Bio/PDB/DSSP.py", line 381, in __init__
    chain = model[chain_id]
  File "/usr/lib/python3/dist-packages/Bio/PDB/Entity.py", line 40, in __getitem__
    return self.child_dict[id]
KeyError: 'A'

[1a6l.cif.txt](https://github.com/biopython/biopython/files/1846561/1a6l.cif.txt)
[1a7g.cif.txt](https://github.com/biopython/biopython/files/1846562/1a7g.cif.txt)

```



Discussion:
Followup: I attempted to process an additional 100 or so mmCIF files.  Most were successfully handled by DSSP.  I have obtained two more examples of files which generate DSSP KeyErrors as shown for 1a7g.cif, above.  In both cases, the Structures contain single Models, which in turn contain single Chains, but as before, these Chains are not named "A".  I am appending these two files to the discussion below.

[1f6l.cif.txt](https://github.com/biopython/biopython/files/1846686/1f6l.cif.txt)
[1wwb.cif.txt](https://github.com/biopython/biopython/files/1846689/1wwb.cif.txt)

Hi there,

This is because of a mismatch between PDB and mmCIF chain identifiers. Could you try updating to the latest github version of Biopython? We changed the behaviour of the mmCIF parser a while back (see issue #779) to address this exact issue.
Thank you for your reply, JoaoRodrigues!  You work for Michael Levitt?  Ask him whether he remembers John Ladasky, and please say hello for me.

The Ubuntu 17.10 repository handed me Biopython 1.70.  As you suggested, I downloaded and installed the ZIP file which is available on GitHub.  My `Bio.__version__ `now reads `1.71.dev0`.  Unfortunately, I still get the same KeyError when I attempt to process `1a6l.cif`.

Thanks - ``1.71.dev0`` means a pre-release of what will one day be Biopython 1.71, so you did manage to install a recent copy of Biopython from github.

Hmm. So the problem is still there. But on the bright side, you have provided a test case 👍 
So it seems DSSP uses the `label_asym_id` field to define the chain in the output. Since https://github.com/biopython/biopython/issues/779, Bio.PDB has used the `auth_asym_id` to give better correspondence between PDB and mmCIF files. I think that is the issue here.

There could be a workaround given that the function is given the mmCIF filename: determine if mmCIF is being used, if so read in the `MMCIFDict`, read in the DSSP dict as usual, convert from `label_asym_id` to `auth_asym_id` using the `MMCIFDict`, proceed as usual.

Resolving patch:
diff --git a/Bio/PDB/DSSP.py b/Bio/PDB/DSSP.py
--- a/Bio/PDB/DSSP.py
+++ b/Bio/PDB/DSSP.py
@@ -37,7 +37,7 @@
 
 Usage
 -----
-The DSSP class can be used to run DSSP on a pdb file, and provides a
+The DSSP class can be used to run DSSP on a PDB or mmCIF file, and provides a
 handle to the DSSP secondary structure and accessibility.
 
 **Note** that DSSP can only handle one model, and will only run
@@ -90,6 +90,7 @@
 
 
 import re
+import os
 from io import StringIO
 import subprocess
 import warnings
@@ -98,6 +99,7 @@
 from Bio.PDB.PDBExceptions import PDBException
 from Bio.PDB.PDBParser import PDBParser
 from Bio.PDB.Polypeptide import three_to_one
+from Bio.PDB.MMCIF2Dict import MMCIF2Dict
 
 # Match C in DSSP
 _dssp_cys = re.compile("[a-z]")
@@ -370,7 +372,7 @@ def _make_dssp_dict(handle):
 class DSSP(AbstractResiduePropertyMap):
     """Run DSSP and parse secondary structure and accessibility.
 
-    Run DSSP on a pdb file, and provide a handle to the
+    Run DSSP on a PDB/mmCIF file, and provide a handle to the
     DSSP secondary structure and accessibility.
 
     **Note** that DSSP can only handle one model.
@@ -394,9 +396,7 @@ class DSSP(AbstractResiduePropertyMap):
 
     """
 
-    def __init__(
-        self, model, in_file, dssp="dssp", acc_array="Sander", file_type="PDB"
-    ):
+    def __init__(self, model, in_file, dssp="dssp", acc_array="Sander", file_type=""):
         """Create a DSSP object.
 
         Parameters
@@ -412,16 +412,25 @@ def __init__(
             Sander & Rost (1994), or Wilke: Tien et al. 2013, as string
             Sander/Wilke/Miller. Defaults to Sander.
         file_type: string
-            File type switch, either PDB or DSSP with PDB as default.
+            File type switch: either PDB, MMCIF or DSSP. Inferred from the
+            file extension by default.
 
         """
         self.residue_max_acc = residue_max_acc[acc_array]
 
         # create DSSP dictionary
+        if file_type == "":
+            file_type = os.path.splitext(in_file)[1][1:]
         file_type = file_type.upper()
-        assert file_type in ["PDB", "DSSP"]
-        # If the input file is a PDB file run DSSP and parse output:
-        if file_type == "PDB":
+        if file_type == "CIF":
+            file_type = "MMCIF"
+        assert file_type in [
+            "PDB",
+            "MMCIF",
+            "DSSP",
+        ], "File type must be PDB, mmCIF or DSSP"
+        # If the input file is a PDB or mmCIF file run DSSP and parse output:
+        if file_type == "PDB" or file_type == "MMCIF":
             # Newer versions of DSSP program call the binary 'mkdssp', so
             # calling 'dssp' will not work in some operating systems
             # (Debian distribution of DSSP includes a symlink for 'dssp' argument)
@@ -446,11 +455,26 @@ def resid2code(res_id):
             """Serialize a residue's resseq and icode for easy comparison."""
             return "%s%s" % (res_id[1], res_id[2])
 
+        # DSSP outputs label_asym_id from the mmCIF file as the chain ID
+        # But MMCIFParser reads in the auth_asym_id
+        # Here we create a dictionary to map label_asym_id to auth_asym_id
+        # using the mmCIF file
+        if file_type == "MMCIF":
+            mmcif_dict = MMCIF2Dict(in_file)
+            mmcif_chain_dict = {}
+            for i, c in enumerate(mmcif_dict["_atom_site.label_asym_id"]):
+                if c not in mmcif_chain_dict:
+                    mmcif_chain_dict[c] = mmcif_dict["_atom_site.auth_asym_id"][i]
+            dssp_mapped_keys = []
+
         # Now create a dictionary that maps Residue objects to
         # secondary structure and accessibility, and a list of
         # (residue, (secondary structure, accessibility)) tuples
         for key in dssp_keys:
             chain_id, res_id = key
+            if file_type == "MMCIF":
+                chain_id = mmcif_chain_dict[chain_id]
+                dssp_mapped_keys.append((chain_id, res_id))
             chain = model[chain_id]
             try:
                 res = chain[res_id]
@@ -588,7 +612,9 @@ def resid2code(res_id):
                 O_NH_2_energy,
             )
 
-            dssp_map[key] = dssp_vals
+            dssp_map[(chain_id, res_id)] = dssp_vals
             dssp_list.append(dssp_vals)
 
+        if file_type == "MMCIF":
+            dssp_keys = dssp_mapped_keys
         AbstractResiduePropertyMap.__init__(self, dssp_map, dssp_keys, dssp_list)


Test patch:
diff --git a/Tests/PDB/1A7G.cif b/Tests/PDB/1A7G.cif
new file mode 100644
--- /dev/null
+++ b/Tests/PDB/1A7G.cif
@@ -0,0 +1,1812 @@
+data_1A7G
+# 
+_entry.id   1A7G 
+# 
+_audit_conform.dict_name       mmcif_pdbx.dic 
+_audit_conform.dict_version    5.279 
+_audit_conform.dict_location   http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic 
+# 
+loop_
+_database_2.database_id 
+_database_2.database_code 
+PDB   1A7G         
+WWPDB D_1000170487 
+# 
+_pdbx_database_status.status_code                     REL 
+_pdbx_database_status.entry_id                        1A7G 
+_pdbx_database_status.recvd_initial_deposition_date   1998-03-13 
+_pdbx_database_status.deposit_site                    ? 
+_pdbx_database_status.process_site                    ? 
+_pdbx_database_status.SG_entry                        . 
+_pdbx_database_status.pdb_format_compatible           Y 
+_pdbx_database_status.status_code_mr                  ? 
+_pdbx_database_status.status_code_sf                  ? 
+_pdbx_database_status.status_code_cs                  ? 
+# 
+loop_
+_audit_author.name 
+_audit_author.pdbx_ordinal 
+'Bussiere, D.E.' 1 
+'Giranda, V.L.'  2 
+# 
+_citation.id                        primary 
+_citation.title                     'Structure of the E2 DNA-binding domain from human papillomavirus serotype 31 at 2.4 A.' 
+_citation.journal_abbrev            'Acta Crystallogr.,Sect.D' 
+_citation.journal_volume            54 
+_citation.page_first                1367 
+_citation.page_last                 1376 
+_citation.year                      1998 
+_citation.journal_id_ASTM           ABCRE6 
+_citation.country                   DK 
+_citation.journal_id_ISSN           0907-4449 
+_citation.journal_id_CSD            0766 
+_citation.book_publisher            ? 
+_citation.pdbx_database_id_PubMed   10089498 
+_citation.pdbx_database_id_DOI      10.1107/S0907444998005587 
+# 
+loop_
+_citation_author.citation_id 
+_citation_author.name 
+_citation_author.ordinal 
+primary 'Bussiere, D.E.' 1 
+primary 'Kong, X.'       2 
+primary 'Egan, D.A.'     3 
+primary 'Walter, K.'     4 
+primary 'Holzman, T.F.'  5 
+primary 'Lindh, F.'      6 
+primary 'Robins, T.'     7 
+primary 'Giranda, V.L.'  8 
+# 
+_cell.entry_id           1A7G 
+_cell.length_a           45.890 
+_cell.length_b           45.890 
+_cell.length_c           195.636 
+_cell.angle_alpha        90.00 
+_cell.angle_beta         90.00 
+_cell.angle_gamma        120.00 
+_cell.Z_PDB              12 
+_cell.pdbx_unique_axis   ? 
+# 
+_symmetry.entry_id                         1A7G 
+_symmetry.space_group_name_H-M             'P 61 2 2' 
+_symmetry.pdbx_full_space_group_name_H-M   ? 
+_symmetry.cell_setting                     ? 
+_symmetry.Int_Tables_number                178 
+# 
+loop_
+_entity.id 
+_entity.type 
+_entity.src_method 
+_entity.pdbx_description 
+_entity.formula_weight 
+_entity.pdbx_number_of_molecules 
+_entity.pdbx_ec 
+_entity.pdbx_mutation 
+_entity.pdbx_fragment 
+_entity.details 
+1 polymer     man 'REGULATORY PROTEIN E2' 9362.728 1  ? ? 'DNA-BINDING DOMAIN' ? 
+2 non-polymer syn 'SULFATE ION'           96.063   2  ? ? ?                    ? 
+3 water       nat water                   18.015   74 ? ? ?                    ? 
+# 
+_entity_name_com.entity_id   1 
+_entity_name_com.name        'E2 DBD' 
+# 
+_entity_poly.entity_id                      1 
+_entity_poly.type                           'polypeptide(L)' 
+_entity_poly.nstd_linkage                   no 
+_entity_poly.nstd_monomer                   no 
+_entity_poly.pdbx_seq_one_letter_code       
+;ATTPIIHLKGDANILKCLRYRLSKYKQLYEQVSSTWHWTCTDGKHKNAIVTLTYISTSQRDDFLNTVVIPNTVSVSTGYM
+TI
+;
+_entity_poly.pdbx_seq_one_letter_code_can   
+;ATTPIIHLKGDANILKCLRYRLSKYKQLYEQVSSTWHWTCTDGKHKNAIVTLTYISTSQRDDFLNTVVIPNTVSVSTGYM
+TI
+;
+_entity_poly.pdbx_strand_id                 E 
+_entity_poly.pdbx_target_identifier         ? 
+# 
+loop_
+_entity_poly_seq.entity_id 
+_entity_poly_seq.num 
+_entity_poly_seq.mon_id 
+_entity_poly_seq.hetero 
+1 1  ALA n 
+1 2  THR n 
+1 3  THR n 
+1 4  PRO n 
+1 5  ILE n 
+1 6  ILE n 
+1 7  HIS n 
+1 8  LEU n 
+1 9  LYS n 
+1 10 GLY n 
+1 11 ASP n 
+1 12 ALA n 
+1 13 ASN n 
+1 14 ILE n 
+1 15 LEU n 
+1 16 LYS n 
+1 17 CYS n 
+1 18 LEU n 
+1 19 ARG n 
+1 20 TYR n 
+1 21 ARG n 
+1 22 LEU n 
+1 23 SER n 
+1 24 LYS n 
+1 25 TYR n 
+1 26 LYS n 
+1 27 GLN n 
+1 28 LEU n 
+1 29 TYR n 
+1 30 GLU n 
+1 31 GLN n 
+1 32 VAL n 
+1 33 SER n 
+1 34 SER n 
+1 35 THR n 
+1 36 TRP n 
+1 37 HIS n 
+1 38 TRP n 
+1 39 THR n 
+1 40 CYS n 
+1 41 THR n 
+1 42 ASP n 
+1 43 GLY n 
+1 44 LYS n 
+1 45 HIS n 
+1 46 LYS n 
+1 47 ASN n 
+1 48 ALA n 
+1 49 ILE n 
+1 50 VAL n 
+1 51 THR n 
+1 52 LEU n 
+1 53 THR n 
+1 54 TYR n 
+1 55 ILE n 
+1 56 SER n 
+1 57 THR n 
+1 58 SER n 
+1 59 GLN n 
+1 60 ARG n 
+1 61 ASP n 
+1 62 ASP n 
+1 63 PHE n 
+1 64 LEU n 
+1 65 ASN n 
+1 66 THR n 
+1 67 VAL n 
+1 68 VAL n 
+1 69 ILE n 
+1 70 PRO n 
+1 71 ASN n 
+1 72 THR n 
+1 73 VAL n 
+1 74 SER n 
+1 75 VAL n 
+1 76 SER n 
+1 77 THR n 
+1 78 GLY n 
+1 79 TYR n 
+1 80 MET n 
+1 81 THR n 
+1 82 ILE n 
+# 
+_entity_src_gen.entity_id                          1 
+_entity_src_gen.pdbx_src_id                        1 
+_entity_src_gen.pdbx_alt_source_flag               sample 
+_entity_src_gen.pdbx_seq_type                      ? 
+_entity_src_gen.pdbx_beg_seq_num                   ? 
+_entity_src_gen.pdbx_end_seq_num                   ? 
+_entity_src_gen.gene_src_common_name               ? 
+_entity_src_gen.gene_src_genus                     Alphapapillomavirus 
+_entity_src_gen.pdbx_gene_src_gene                 E2 
+_entity_src_gen.gene_src_species                   'Human papillomavirus - 16' 
+_entity_src_gen.gene_src_strain                    SEROTYPE-31 
+_entity_src_gen.gene_src_tissue                    ? 
+_entity_src_gen.gene_src_tissue_fraction           ? 
+_entity_src_gen.gene_src_details                   ? 
+_entity_src_gen.pdbx_gene_src_fragment             ? 
+_entity_src_gen.pdbx_gene_src_scientific_name      'Human papillomavirus type 31' 
+_entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id     10585 
+_entity_src_gen.pdbx_gene_src_variant              ? 
+_entity_src_gen.pdbx_gene_src_cell_line            BL21 
+_entity_src_gen.pdbx_gene_src_atcc                 ? 
+_entity_src_gen.pdbx_gene_src_organ                ? 
+_entity_src_gen.pdbx_gene_src_organelle            ? 
+_entity_src_gen.pdbx_gene_src_cell                 ? 
+_entity_src_gen.pdbx_gene_src_cellular_location    ? 
+_entity_src_gen.host_org_common_name               ? 
+_entity_src_gen.pdbx_host_org_scientific_name      'Escherichia coli' 
+_entity_src_gen.pdbx_host_org_ncbi_taxonomy_id     562 
+_entity_src_gen.host_org_genus                     Escherichia 
+_entity_src_gen.pdbx_host_org_gene                 ? 
+_entity_src_gen.pdbx_host_org_organ                ? 
+_entity_src_gen.host_org_species                   ? 
+_entity_src_gen.pdbx_host_org_tissue               ? 
+_entity_src_gen.pdbx_host_org_tissue_fraction      ? 
+_entity_src_gen.pdbx_host_org_strain               'BL21 (DE3) PLYSS' 
+_entity_src_gen.pdbx_host_org_variant              ? 
+_entity_src_gen.pdbx_host_org_cell_line            ? 
+_entity_src_gen.pdbx_host_org_atcc                 ? 
+_entity_src_gen.pdbx_host_org_culture_collection   ? 
+_entity_src_gen.pdbx_host_org_cell                 ? 
+_entity_src_gen.pdbx_host_org_organelle            ? 
+_entity_src_gen.pdbx_host_org_cellular_location    ? 
+_entity_src_gen.pdbx_host_org_vector_type          ? 
+_entity_src_gen.pdbx_host_org_vector               ? 
+_entity_src_gen.host_org_details                   ? 
+_entity_src_gen.expression_system_id               ? 
+_entity_src_gen.plasmid_name                       BL21 
+_entity_src_gen.plasmid_details                    ? 
+_entity_src_gen.pdbx_description                   ? 
+# 
+_struct_ref.id                         1 
+_struct_ref.db_name                    UNP 
+_struct_ref.db_code                    VE2_HPV31 
+_struct_ref.entity_id                  1 
+_struct_ref.pdbx_db_accession          P17383 
+_struct_ref.pdbx_align_begin           1 
+_struct_ref.pdbx_seq_one_letter_code   
+;METLSQRLNVCQDKILEHYENDSKRLCDHIDYWKHIRLECVLMYKAREMGIHSINHQVVPALSVSKAKALQAIELQMMLE
+TLNNTEYKNEDWTMQQTSLELYLTAPTGCLKKHGYTVEVQFDGDVHNTMHYTNWKFIYLCIDGQCTVVEGQVNCKGIYYV
+HEGHITYFVNFTEEAKKYGTGKKWEVHAGGQVIVFPESVFSSDEISFAGIVTKLPTANNTTTSNSKTCALGTSEGVRRAT
+TSTKRPRTEPEHRNTHHPNKLLRGDSVDSVNCGVISAAACTNQTRAVSCPATTPIIHLKGDANILKCLRYRLSKYKQLYE
+QVSSTWHWTCTDGKHKNAIVTLTYISTSQRDDFLNTVKIPNTVSVSTGYMTI
+;
+_struct_ref.pdbx_db_isoform            ? 
+# 
+_struct_ref_seq.align_id                      1 
+_struct_ref_seq.ref_id                        1 
+_struct_ref_seq.pdbx_PDB_id_code              1A7G 
+_struct_ref_seq.pdbx_strand_id                E 
+_struct_ref_seq.seq_align_beg                 1 
+_struct_ref_seq.pdbx_seq_align_beg_ins_code   ? 
+_struct_ref_seq.seq_align_end                 82 
+_struct_ref_seq.pdbx_seq_align_end_ins_code   ? 
+_struct_ref_seq.pdbx_db_accession             P17383 
+_struct_ref_seq.db_align_beg                  291 
+_struct_ref_seq.pdbx_db_align_beg_ins_code    ? 
+_struct_ref_seq.db_align_end                  372 
+_struct_ref_seq.pdbx_db_align_end_ins_code    ? 
+_struct_ref_seq.pdbx_auth_seq_align_beg       291 
+_struct_ref_seq.pdbx_auth_seq_align_end       372 
+# 
+_struct_ref_seq_dif.align_id                     1 
+_struct_ref_seq_dif.pdbx_pdb_id_code             1A7G 
+_struct_ref_seq_dif.mon_id                       VAL 
+_struct_ref_seq_dif.pdbx_pdb_strand_id           E 
+_struct_ref_seq_dif.seq_num                      68 
+_struct_ref_seq_dif.pdbx_pdb_ins_code            ? 
+_struct_ref_seq_dif.pdbx_seq_db_name             UNP 
+_struct_ref_seq_dif.pdbx_seq_db_accession_code   P17383 
+_struct_ref_seq_dif.db_mon_id                    LYS 
+_struct_ref_seq_dif.pdbx_seq_db_seq_num          358 
+_struct_ref_seq_dif.details                      CONFLICT 
+_struct_ref_seq_dif.pdbx_auth_seq_num            358 
+_struct_ref_seq_dif.pdbx_ordinal                 1 
+# 
+loop_
+_chem_comp.id 
+_chem_comp.type 
+_chem_comp.mon_nstd_flag 
+_chem_comp.name 
+_chem_comp.pdbx_synonyms 
+_chem_comp.formula 
+_chem_comp.formula_weight 
+ALA 'L-peptide linking' y ALANINE         ? 'C3 H7 N O2'     89.093  
+ARG 'L-peptide linking' y ARGININE        ? 'C6 H15 N4 O2 1' 175.209 
+ASN 'L-peptide linking' y ASPARAGINE      ? 'C4 H8 N2 O3'    132.118 
+ASP 'L-peptide linking' y 'ASPARTIC ACID' ? 'C4 H7 N O4'     133.103 
+CYS 'L-peptide linking' y CYSTEINE        ? 'C3 H7 N O2 S'   121.158 
+GLN 'L-peptide linking' y GLUTAMINE       ? 'C5 H10 N2 O3'   146.144 
+GLU 'L-peptide linking' y 'GLUTAMIC ACID' ? 'C5 H9 N O4'     147.129 
+GLY 'peptide linking'   y GLYCINE         ? 'C2 H5 N O2'     75.067  
+HIS 'L-peptide linking' y HISTIDINE       ? 'C6 H10 N3 O2 1' 156.162 
+HOH non-polymer         . WATER           ? 'H2 O'           18.015  
+ILE 'L-peptide linking' y ISOLEUCINE      ? 'C6 H13 N O2'    131.173 
+LEU 'L-peptide linking' y LEUCINE         ? 'C6 H13 N O2'    131.173 
+LYS 'L-peptide linking' y LYSINE          ? 'C6 H15 N2 O2 1' 147.195 
+MET 'L-peptide linking' y METHIONINE      ? 'C5 H11 N O2 S'  149.211 
+PHE 'L-peptide linking' y PHENYLALANINE   ? 'C9 H11 N O2'    165.189 
+PRO 'L-peptide linking' y PROLINE         ? 'C5 H9 N O2'     115.130 
+SER 'L-peptide linking' y SERINE          ? 'C3 H7 N O3'     105.093 
+SO4 non-polymer         . 'SULFATE ION'   ? 'O4 S -2'        96.063  
+THR 'L-peptide linking' y THREONINE       ? 'C4 H9 N O3'     119.119 
+TRP 'L-peptide linking' y TRYPTOPHAN      ? 'C11 H12 N2 O2'  204.225 
+TYR 'L-peptide linking' y TYROSINE        ? 'C9 H11 N O3'    181.189 
+VAL 'L-peptide linking' y VALINE          ? 'C5 H11 N O2'    117.146 
+# 
+_exptl.entry_id          1A7G 
+_exptl.method            'X-RAY DIFFRACTION' 
+_exptl.crystals_number   1 
+# 
+_exptl_crystal.id                    1 
+_exptl_crystal.density_meas          ? 
+_exptl_crystal.density_Matthews      3.17 
+_exptl_crystal.density_percent_sol   61.26 
+_exptl_crystal.description           ? 
+# 
+_exptl_crystal_grow.crystal_id      1 
+_exptl_crystal_grow.method          ? 
+_exptl_crystal_grow.temp            ? 
+_exptl_crystal_grow.temp_details    ? 
+_exptl_crystal_grow.pH              6.0 
+_exptl_crystal_grow.pdbx_pH_range   ? 
+_exptl_crystal_grow.pdbx_details    'pH 6.0' 
+# 
+_diffrn.id                     1 
+_diffrn.ambient_temp           90 
+_diffrn.ambient_temp_details   ? 
+_diffrn.crystal_id             1 
+# 
+_diffrn_detector.diffrn_id              1 
+_diffrn_detector.detector               'IMAGE PLATE' 
+_diffrn_detector.type                   RIGAKU 
+_diffrn_detector.pdbx_collection_date   1996-10 
+_diffrn_detector.details                MIRROR 
+# 
+_diffrn_radiation.diffrn_id                        1 
+_diffrn_radiation.wavelength_id                    1 
+_diffrn_radiation.pdbx_monochromatic_or_laue_m_l   M 
+_diffrn_radiation.monochromator                    'NI FILTER' 
+_diffrn_radiation.pdbx_diffrn_protocol             ? 
+_diffrn_radiation.pdbx_scattering_type             x-ray 
+# 
+_diffrn_radiation_wavelength.id           1 
+_diffrn_radiation_wavelength.wavelength   1.5418 
+_diffrn_radiation_wavelength.wt           1.0 
+# 
+_diffrn_source.diffrn_id                   1 
+_diffrn_source.source                      ? 
+_diffrn_source.type                        ? 
+_diffrn_source.pdbx_synchrotron_site       ? 
+_diffrn_source.pdbx_synchrotron_beamline   ? 
+_diffrn_source.pdbx_wavelength             1.5418 
+_diffrn_source.pdbx_wavelength_list        ? 
+# 
+_reflns.entry_id                     1A7G 
+_reflns.observed_criterion_sigma_I   -3 
+_reflns.observed_criterion_sigma_F   ? 
+_reflns.d_resolution_low             100 
+_reflns.d_resolution_high            2.4 
+_reflns.number_obs                   5649 
+_reflns.number_all                   ? 
+_reflns.percent_possible_obs         90 
+_reflns.pdbx_Rmerge_I_obs            0.0650000 
+_reflns.pdbx_Rsym_value              0.0650000 
+_reflns.pdbx_netI_over_sigmaI        4.0 
+_reflns.B_iso_Wilson_estimate        ? 
+_reflns.pdbx_redundancy              2.0 
+_reflns.pdbx_ordinal                 1 
+_reflns.pdbx_diffrn_id               1 
+# 
+_reflns_shell.d_res_high             2.4 
+_reflns_shell.d_res_low              2.6 
+_reflns_shell.percent_possible_all   88.4 
+_reflns_shell.Rmerge_I_obs           0.1850000 
+_reflns_shell.pdbx_Rsym_value        0.1850000 
+_reflns_shell.meanI_over_sigI_obs    2.5 
+_reflns_shell.pdbx_redundancy        1.5 
+_reflns_shell.pdbx_ordinal           1 
+_reflns_shell.pdbx_diffrn_id         1 
+# 
+_refine.entry_id                                 1A7G 
+_refine.ls_number_reflns_obs                     4293 
+_refine.ls_number_reflns_all                     ? 
+_refine.pdbx_ls_sigma_I                          ? 
+_refine.pdbx_ls_sigma_F                          1.0 
+_refine.pdbx_data_cutoff_high_absF               10000000.00 
+_refine.pdbx_data_cutoff_low_absF                0.001 
+_refine.pdbx_data_cutoff_high_rms_absF           ? 
+_refine.ls_d_res_low                             10 
+_refine.ls_d_res_high                            2.4 
+_refine.ls_percent_reflns_obs                    83.0 
+_refine.ls_R_factor_obs                          0.2110000 
+_refine.ls_R_factor_all                          ? 
+_refine.ls_R_factor_R_work                       0.2110000 
+_refine.ls_R_factor_R_free                       0.2970000 
+_refine.ls_R_factor_R_free_error                 ? 
+_refine.ls_R_factor_R_free_error_details         ? 
+_refine.ls_percent_reflns_R_free                 8.3 
+_refine.ls_number_reflns_R_free                  355 
+_refine.ls_number_parameters                     ? 
+_refine.ls_number_restraints                     ? 
+_refine.occupancy_min                            ? 
+_refine.occupancy_max                            ? 
+_refine.B_iso_mean                               26.4 
+_refine.aniso_B[1][1]                            ? 
+_refine.aniso_B[2][2]                            ? 
+_refine.aniso_B[3][3]                            ? 
+_refine.aniso_B[1][2]                            ? 
+_refine.aniso_B[1][3]                            ? 
+_refine.aniso_B[2][3]                            ? 
+_refine.solvent_model_details                    ? 
+_refine.solvent_model_param_ksol                 ? 
+_refine.solvent_model_param_bsol                 ? 
+_refine.pdbx_ls_cross_valid_method               THROUGHOUT 
+_refine.details                                  ? 
+_refine.pdbx_starting_model                      'BPV-1 STRUCTURE' 
+_refine.pdbx_method_to_determine_struct          'MOLECULAR REPLACEMENT' 
+_refine.pdbx_isotropic_thermal_model             RESTRAINED 
+_refine.pdbx_stereochemistry_target_values       ? 
+_refine.pdbx_stereochem_target_val_spec_case     ? 
+_refine.pdbx_R_Free_selection_details            RANDOM 
+_refine.pdbx_overall_ESU_R                       ? 
+_refine.pdbx_overall_ESU_R_Free                  ? 
+_refine.overall_SU_ML                            ? 
+_refine.overall_SU_B                             ? 
+_refine.pdbx_refine_id                           'X-RAY DIFFRACTION' 
+_refine.pdbx_diffrn_id                           1 
+_refine.pdbx_TLS_residual_ADP_flag               ? 
+_refine.correlation_coeff_Fo_to_Fc               ? 
+_refine.correlation_coeff_Fo_to_Fc_free          ? 
+_refine.pdbx_solvent_vdw_probe_radii             ? 
+_refine.pdbx_solvent_ion_probe_radii             ? 
+_refine.pdbx_solvent_shrinkage_radii             ? 
+_refine.pdbx_overall_phase_error                 ? 
+_refine.overall_SU_R_Cruickshank_DPI             ? 
+_refine.pdbx_overall_SU_R_free_Cruickshank_DPI   ? 
+_refine.pdbx_overall_SU_R_Blow_DPI               ? 
+_refine.pdbx_overall_SU_R_free_Blow_DPI          ? 
+# 
+_refine_hist.pdbx_refine_id                   'X-RAY DIFFRACTION' 
+_refine_hist.cycle_id                         LAST 
+_refine_hist.pdbx_number_atoms_protein        658 
+_refine_hist.pdbx_number_atoms_nucleic_acid   0 
+_refine_hist.pdbx_number_atoms_ligand         10 
+_refine_hist.number_atoms_solvent             74 
+_refine_hist.number_atoms_total               742 
+_refine_hist.d_res_high                       2.4 
+_refine_hist.d_res_low                        10 
+# 
+loop_
+_refine_ls_restr.type 
+_refine_ls_restr.dev_ideal 
+_refine_ls_restr.dev_ideal_target 
+_refine_ls_restr.weight 
+_refine_ls_restr.number 
+_refine_ls_restr.pdbx_refine_id 
+_refine_ls_restr.pdbx_restraint_function 
+x_bond_d                0.014 ?   ? ? 'X-RAY DIFFRACTION' ? 
+x_bond_d_na             ?     ?   ? ? 'X-RAY DIFFRACTION' ? 
+x_bond_d_prot           ?     ?   ? ? 'X-RAY DIFFRACTION' ? 
+x_angle_d               ?     ?   ? ? 'X-RAY DIFFRACTION' ? 
+x_angle_d_na            ?     ?   ? ? 'X-RAY DIFFRACTION' ? 
+x_angle_d_prot          ?     ?   ? ? 'X-RAY DIFFRACTION' ? 
+x_angle_deg             2.7   ?   ? ? 'X-RAY DIFFRACTION' ? 
+x_angle_deg_na          ?     ?   ? ? 'X-RAY DIFFRACTION' ? 
+x_angle_deg_prot        ?     ?   ? ? 'X-RAY DIFFRACTION' ? 
+x_dihedral_angle_d      23.2  ?   ? ? 'X-RAY DIFFRACTION' ? 
+x_dihedral_angle_d_na   ?     ?   ? ? 'X-RAY DIFFRACTION' ? 
+x_dihedral_angle_d_prot ?     ?   ? ? 'X-RAY DIFFRACTION' ? 
+x_improper_angle_d      2.2   ?   ? ? 'X-RAY DIFFRACTION' ? 
+x_improper_angle_d_na   ?     ?   ? ? 'X-RAY DIFFRACTION' ? 
+x_improper_angle_d_prot ?     ?   ? ? 'X-RAY DIFFRACTION' ? 
+x_mcbond_it             1.5   1.5 ? ? 'X-RAY DIFFRACTION' ? 
+x_mcangle_it            2.0   2.0 ? ? 'X-RAY DIFFRACTION' ? 
+x_scbond_it             2.0   2.0 ? ? 'X-RAY DIFFRACTION' ? 
+x_scangle_it            2.0   2.0 ? ? 'X-RAY DIFFRACTION' ? 
+# 
+_refine_ls_shell.pdbx_total_number_of_bins_used   9 
+_refine_ls_shell.d_res_high                       2.4 
+_refine_ls_shell.d_res_low                        2.5 
+_refine_ls_shell.number_reflns_R_work             343 
+_refine_ls_shell.R_factor_R_work                  0.3240000 
+_refine_ls_shell.percent_reflns_obs               58 
+_refine_ls_shell.R_factor_R_free                  0.3160000 
+_refine_ls_shell.R_factor_R_free_error            ? 
+_refine_ls_shell.percent_reflns_R_free            4.2 
+_refine_ls_shell.number_reflns_R_free             26 
+_refine_ls_shell.pdbx_refine_id                   'X-RAY DIFFRACTION' 
+_refine_ls_shell.number_reflns_all                ? 
+_refine_ls_shell.R_factor_all                     ? 
+# 
+loop_
+_pdbx_xplor_file.serial_no 
+_pdbx_xplor_file.param_file 
+_pdbx_xplor_file.topol_file 
+_pdbx_xplor_file.pdbx_refine_id 
+1 PARAM19X.PRO TOPH19X.PRO  'X-RAY DIFFRACTION' 
+2 PARHCSDX.PRO TOPHCSDX.PRO 'X-RAY DIFFRACTION' 
+# 
+_struct.entry_id                  1A7G 
+_struct.title                     'THE CRYSTAL STRUCTURE OF THE E2 DNA-BINDING DOMAIN FROM HUMAN PAPILLOMAVIRUS AT 2.4 ANGSTROMS' 
+_struct.pdbx_descriptor           'REGULATORY PROTEIN E2' 
+_struct.pdbx_model_details        ? 
+_struct.pdbx_CASP_flag            ? 
+_struct.pdbx_model_type_details   ? 
+# 
+_struct_keywords.entry_id        1A7G 
+_struct_keywords.pdbx_keywords   'TRANSCRIPTION REGULATION' 
+_struct_keywords.text            'TRANSCRIPTION REGULATION, E2, PAPILLOMAVIRUS, CERVICAL CANCER' 
+# 
+loop_
+_struct_asym.id 
+_struct_asym.pdbx_blank_PDB_chainid_flag 
+_struct_asym.pdbx_modified 
+_struct_asym.entity_id 
+_struct_asym.details 
+A N N 1 ? 
+B N N 2 ? 
+C N N 2 ? 
+D N N 3 ? 
+# 
+_struct_biol.id   1 
+# 
+loop_
+_struct_conf.conf_type_id 
+_struct_conf.id 
+_struct_conf.pdbx_PDB_helix_id 
+_struct_conf.beg_label_comp_id 
+_struct_conf.beg_label_asym_id 
+_struct_conf.beg_label_seq_id 
+_struct_conf.pdbx_beg_PDB_ins_code 
+_struct_conf.end_label_comp_id 
+_struct_conf.end_label_asym_id 
+_struct_conf.end_label_seq_id 
+_struct_conf.pdbx_end_PDB_ins_code 
+_struct_conf.beg_auth_comp_id 
+_struct_conf.beg_auth_asym_id 
+_struct_conf.beg_auth_seq_id 
+_struct_conf.end_auth_comp_id 
+_struct_conf.end_auth_asym_id 
+_struct_conf.end_auth_seq_id 
+_struct_conf.pdbx_PDB_helix_class 
+_struct_conf.details 
+_struct_conf.pdbx_PDB_helix_length 
+HELX_P HELX_P1 1 ALA A 12 ? LYS A 24 ? ALA E 302 LYS E 314 1 ? 13 
+HELX_P HELX_P2 2 LYS A 26 ? LEU A 28 ? LYS E 316 LEU E 318 5 ? 3  
+HELX_P HELX_P3 3 THR A 57 ? THR A 66 ? THR E 347 THR E 356 1 ? 10 
+# 
+_struct_conf_type.id          HELX_P 
+_struct_conf_type.criteria    ? 
+_struct_conf_type.reference   ? 
+# 
+_struct_sheet.id               A 
+_struct_sheet.type             ? 
+_struct_sheet.number_strands   3 
+_struct_sheet.details          ? 
+# 
+loop_
+_struct_sheet_order.sheet_id 
+_struct_sheet_order.range_id_1 
+_struct_sheet_order.range_id_2 
+_struct_sheet_order.offset 
+_struct_sheet_order.sense 
+A 1 2 ? anti-parallel 
+A 2 3 ? anti-parallel 
+# 
+loop_
+_struct_sheet_range.sheet_id 
+_struct_sheet_range.id 
+_struct_sheet_range.beg_label_comp_id 
+_struct_sheet_range.beg_label_asym_id 
+_struct_sheet_range.beg_label_seq_id 
+_struct_sheet_range.pdbx_beg_PDB_ins_code 
+_struct_sheet_range.end_label_comp_id 
+_struct_sheet_range.end_label_asym_id 
+_struct_sheet_range.end_label_seq_id 
+_struct_sheet_range.pdbx_end_PDB_ins_code 
+_struct_sheet_range.beg_auth_comp_id 
+_struct_sheet_range.beg_auth_asym_id 
+_struct_sheet_range.beg_auth_seq_id 
+_struct_sheet_range.end_auth_comp_id 
+_struct_sheet_range.end_auth_asym_id 
+_struct_sheet_range.end_auth_seq_id 
+A 1 SER A 74 ? THR A 81 ? SER E 364 THR E 371 
+A 2 THR A 2  ? GLY A 10 ? THR E 292 GLY E 300 
+A 3 ALA A 48 ? TYR A 54 ? ALA E 338 TYR E 344 
+# 
+loop_
+_pdbx_struct_sheet_hbond.sheet_id 
+_pdbx_struct_sheet_hbond.range_id_1 
+_pdbx_struct_sheet_hbond.range_id_2 
+_pdbx_struct_sheet_hbond.range_1_label_atom_id 
+_pdbx_struct_sheet_hbond.range_1_label_comp_id 
+_pdbx_struct_sheet_hbond.range_1_label_asym_id 
+_pdbx_struct_sheet_hbond.range_1_label_seq_id 
+_pdbx_struct_sheet_hbond.range_1_PDB_ins_code 
+_pdbx_struct_sheet_hbond.range_1_auth_atom_id 
+_pdbx_struct_sheet_hbond.range_1_auth_comp_id 
+_pdbx_struct_sheet_hbond.range_1_auth_asym_id 
+_pdbx_struct_sheet_hbond.range_1_auth_seq_id 
+_pdbx_struct_sheet_hbond.range_2_label_atom_id 
+_pdbx_struct_sheet_hbond.range_2_label_comp_id 
+_pdbx_struct_sheet_hbond.range_2_label_asym_id 
+_pdbx_struct_sheet_hbond.range_2_label_seq_id 
+_pdbx_struct_sheet_hbond.range_2_PDB_ins_code 
+_pdbx_struct_sheet_hbond.range_2_auth_atom_id 
+_pdbx_struct_sheet_hbond.range_2_auth_comp_id 
+_pdbx_struct_sheet_hbond.range_2_auth_asym_id 
+_pdbx_struct_sheet_hbond.range_2_auth_seq_id 
+A 1 2 O SER A 74 ? O SER E 364 N LYS A 9  ? N LYS E 299 
+A 2 3 O PRO A 4  ? O PRO E 294 N TYR A 54 ? N TYR E 344 
+# 
+loop_
+_struct_site.id 
+_struct_site.pdbx_evidence_code 
+_struct_site.pdbx_auth_asym_id 
+_struct_site.pdbx_auth_comp_id 
+_struct_site.pdbx_auth_seq_id 
+_struct_site.pdbx_auth_ins_code 
+_struct_site.pdbx_num_residues 
+_struct_site.details 
+AC1 Software ? ? ? ? 5 'BINDING SITE FOR RESIDUE SO4 E 1' 
+AC2 Software ? ? ? ? 8 'BINDING SITE FOR RESIDUE SO4 E 2' 
+# 
+loop_
+_struct_site_gen.id 
+_struct_site_gen.site_id 
+_struct_site_gen.pdbx_num_res 
+_struct_site_gen.label_comp_id 
+_struct_site_gen.label_asym_id 
+_struct_site_gen.label_seq_id 
+_struct_site_gen.pdbx_auth_ins_code 
+_struct_site_gen.auth_comp_id 
+_struct_site_gen.auth_asym_id 
+_struct_site_gen.auth_seq_id 
+_struct_site_gen.label_atom_id 
+_struct_site_gen.label_alt_id 
+_struct_site_gen.symmetry 
+_struct_site_gen.details 
+1  AC1 5 HOH D .  ? HOH E 49  . ? 1_555  ? 
+2  AC1 5 LYS A 16 ? LYS E 306 . ? 1_555  ? 
+3  AC1 5 ARG A 19 ? ARG E 309 . ? 1_555  ? 
+4  AC1 5 SER A 34 ? SER E 324 . ? 1_555  ? 
+5  AC1 5 THR A 35 ? THR E 325 . ? 1_555  ? 
+6  AC2 8 ILE A 5  ? ILE E 295 . ? 1_555  ? 
+7  AC2 8 ILE A 5  ? ILE E 295 . ? 10_665 ? 
+8  AC2 8 HIS A 7  ? HIS E 297 . ? 1_555  ? 
+9  AC2 8 HIS A 7  ? HIS E 297 . ? 10_665 ? 
+10 AC2 8 TRP A 36 ? TRP E 326 . ? 1_555  ? 
+11 AC2 8 TRP A 36 ? TRP E 326 . ? 10_665 ? 
+12 AC2 8 THR A 51 ? THR E 341 . ? 10_665 ? 
+13 AC2 8 THR A 51 ? THR E 341 . ? 1_555  ? 
+# 
+_database_PDB_matrix.entry_id          1A7G 
+_database_PDB_matrix.origx[1][1]       1.000000 
+_database_PDB_matrix.origx[1][2]       0.000000 
+_database_PDB_matrix.origx[1][3]       0.000000 
+_database_PDB_matrix.origx[2][1]       0.000000 
+_database_PDB_matrix.origx[2][2]       1.000000 
+_database_PDB_matrix.origx[2][3]       0.000000 
+_database_PDB_matrix.origx[3][1]       0.000000 
+_database_PDB_matrix.origx[3][2]       0.000000 
+_database_PDB_matrix.origx[3][3]       1.000000 
+_database_PDB_matrix.origx_vector[1]   0.00000 
+_database_PDB_matrix.origx_vector[2]   0.00000 
+_database_PDB_matrix.origx_vector[3]   0.00000 
+# 
+_atom_sites.entry_id                    1A7G 
+_atom_sites.fract_transf_matrix[1][1]   0.021791 
+_atom_sites.fract_transf_matrix[1][2]   0.012581 
+_atom_sites.fract_transf_matrix[1][3]   0.000000 
+_atom_sites.fract_transf_matrix[2][1]   0.000000 
+_atom_sites.fract_transf_matrix[2][2]   0.025162 
+_atom_sites.fract_transf_matrix[2][3]   0.000000 
+_atom_sites.fract_transf_matrix[3][1]   0.000000 
+_atom_sites.fract_transf_matrix[3][2]   0.000000 
+_atom_sites.fract_transf_matrix[3][3]   0.005112 
+_atom_sites.fract_transf_vector[1]      0.00000 
+_atom_sites.fract_transf_vector[2]      0.00000 
+_atom_sites.fract_transf_vector[3]      0.00000 
+# 
+loop_
+_atom_type.symbol 
+C 
+N 
+O 
+S 
+# 
+loop_
+_atom_site.group_PDB 
+_atom_site.id 
+_atom_site.type_symbol 
+_atom_site.label_atom_id 
+_atom_site.label_alt_id 
+_atom_site.label_comp_id 
+_atom_site.label_asym_id 
+_atom_site.label_entity_id 
+_atom_site.label_seq_id 
+_atom_site.pdbx_PDB_ins_code 
+_atom_site.Cartn_x 
+_atom_site.Cartn_y 
+_atom_site.Cartn_z 
+_atom_site.occupancy 
+_atom_site.B_iso_or_equiv 
+_atom_site.pdbx_formal_charge 
+_atom_site.auth_seq_id 
+_atom_site.auth_comp_id 
+_atom_site.auth_asym_id 
+_atom_site.auth_atom_id 
+_atom_site.pdbx_PDB_model_num 
+ATOM   1   N N   . ALA A 1 1  ? 27.255 -0.710 81.585 1.00 41.84  ? 291 ALA E N   1 
+ATOM   2   C CA  . ALA A 1 1  ? 26.660 -0.313 80.273 1.00 41.57  ? 291 ALA E CA  1 
+ATOM   3   C C   . ALA A 1 1  ? 26.202 1.138  80.343 1.00 40.98  ? 291 ALA E C   1 
+ATOM   4   O O   . ALA A 1 1  ? 25.665 1.566  81.353 1.00 40.22  ? 291 ALA E O   1 
+ATOM   5   C CB  . ALA A 1 1  ? 25.491 -1.206 79.935 1.00 41.48  ? 291 ALA E CB  1 
+ATOM   6   N N   . THR A 1 2  ? 26.446 1.899  79.280 1.00 42.29  ? 292 THR E N   1 
+ATOM   7   C CA  . THR A 1 2  ? 26.064 3.308  79.243 1.00 36.50  ? 292 THR E CA  1 
+ATOM   8   C C   . THR A 1 2  ? 25.257 3.707  78.011 1.00 33.01  ? 292 THR E C   1 
+ATOM   9   O O   . THR A 1 2  ? 25.306 3.034  76.984 1.00 32.80  ? 292 THR E O   1 
+ATOM   10  C CB  . THR A 1 2  ? 27.306 4.227  79.305 1.00 30.88  ? 292 THR E CB  1 
+ATOM   11  O OG1 . THR A 1 2  ? 28.075 4.079  78.111 1.00 34.46  ? 292 THR E OG1 1 
+ATOM   12  C CG2 . THR A 1 2  ? 28.172 3.888  80.489 1.00 24.06  ? 292 THR E CG2 1 
+ATOM   13  N N   . THR A 1 3  ? 24.491 4.789  78.153 1.00 23.01  ? 293 THR E N   1 
+ATOM   14  C CA  . THR A 1 3  ? 23.682 5.374  77.091 1.00 21.59  ? 293 THR E CA  1 
+ATOM   15  C C   . THR A 1 3  ? 24.355 6.697  76.724 1.00 22.04  ? 293 THR E C   1 
+ATOM   16  O O   . THR A 1 3  ? 24.660 7.488  77.632 1.00 27.48  ? 293 THR E O   1 
+ATOM   17  C CB  . THR A 1 3  ? 22.267 5.701  77.610 1.00 19.58  ? 293 THR E CB  1 
+ATOM   18  O OG1 . THR A 1 3  ? 21.556 4.492  77.852 1.00 23.11  ? 293 THR E OG1 1 
+ATOM   19  C CG2 . THR A 1 3  ? 21.504 6.530  76.634 1.00 14.57  ? 293 THR E CG2 1 
+ATOM   20  N N   . PRO A 1 4  ? 24.749 6.893  75.441 1.00 16.17  ? 294 PRO E N   1 
+ATOM   21  C CA  . PRO A 1 4  ? 25.375 8.186  75.125 1.00 9.64   ? 294 PRO E CA  1 
+ATOM   22  C C   . PRO A 1 4  ? 24.254 9.200  75.242 1.00 9.17   ? 294 PRO E C   1 
+ATOM   23  O O   . PRO A 1 4  ? 23.131 8.877  74.854 1.00 13.53  ? 294 PRO E O   1 
+ATOM   24  C CB  . PRO A 1 4  ? 25.781 8.027  73.649 1.00 11.83  ? 294 PRO E CB  1 
+ATOM   25  C CG  . PRO A 1 4  ? 25.895 6.569  73.456 1.00 11.40  ? 294 PRO E CG  1 
+ATOM   26  C CD  . PRO A 1 4  ? 24.745 6.005  74.262 1.00 11.63  ? 294 PRO E CD  1 
+ATOM   27  N N   . ILE A 1 5  ? 24.487 10.384 75.803 1.00 13.26  ? 295 ILE E N   1 
+ATOM   28  C CA  . ILE A 1 5  ? 23.418 11.396 75.885 1.00 12.37  ? 295 ILE E CA  1 
+ATOM   29  C C   . ILE A 1 5  ? 23.905 12.739 75.380 1.00 14.26  ? 295 ILE E C   1 
+ATOM   30  O O   . ILE A 1 5  ? 25.094 12.922 75.130 1.00 14.38  ? 295 ILE E O   1 
+ATOM   31  C CB  . ILE A 1 5  ? 22.847 11.584 77.301 1.00 11.70  ? 295 ILE E CB  1 
+ATOM   32  C CG1 . ILE A 1 5  ? 23.901 12.191 78.222 1.00 13.33  ? 295 ILE E CG1 1 
+ATOM   33  C CG2 . ILE A 1 5  ? 22.240 10.305 77.799 1.00 8.34   ? 295 ILE E CG2 1 
+ATOM   34  C CD1 . ILE A 1 5  ? 23.415 12.465 79.654 1.00 19.17  ? 295 ILE E CD1 1 
+ATOM   35  N N   . ILE A 1 6  ? 22.988 13.657 75.119 1.00 22.27  ? 296 ILE E N   1 
+ATOM   36  C CA  . ILE A 1 6  ? 23.388 14.985 74.661 1.00 17.48  ? 296 ILE E CA  1 
+ATOM   37  C C   . ILE A 1 6  ? 22.523 16.075 75.251 1.00 17.09  ? 296 ILE E C   1 
+ATOM   38  O O   . ILE A 1 6  ? 21.359 15.857 75.486 1.00 13.76  ? 296 ILE E O   1 
+ATOM   39  C CB  . ILE A 1 6  ? 23.426 15.085 73.103 1.00 12.37  ? 296 ILE E CB  1 
+ATOM   40  C CG1 . ILE A 1 6  ? 24.822 14.699 72.581 1.00 16.64  ? 296 ILE E CG1 1 
+ATOM   41  C CG2 . ILE A 1 6  ? 23.085 16.458 72.625 1.00 11.72  ? 296 ILE E CG2 1 
+ATOM   42  C CD1 . ILE A 1 6  ? 25.020 14.909 71.076 1.00 11.83  ? 296 ILE E CD1 1 
+ATOM   43  N N   . HIS A 1 7  ? 23.116 17.213 75.579 1.00 19.26  ? 297 HIS E N   1 
+ATOM   44  C CA  . HIS A 1 7  ? 22.355 18.360 76.086 1.00 17.98  ? 297 HIS E CA  1 
+ATOM   45  C C   . HIS A 1 7  ? 22.502 19.433 75.080 1.00 14.01  ? 297 HIS E C   1 
+ATOM   46  O O   . HIS A 1 7  ? 23.619 19.723 74.686 1.00 10.35  ? 297 HIS E O   1 
+ATOM   47  C CB  . HIS A 1 7  ? 22.906 18.975 77.395 1.00 13.79  ? 297 HIS E CB  1 
+ATOM   48  C CG  . HIS A 1 7  ? 22.502 18.234 78.628 1.00 7.51   ? 297 HIS E CG  1 
+ATOM   49  N ND1 . HIS A 1 7  ? 22.955 18.565 79.879 1.00 11.29  ? 297 HIS E ND1 1 
+ATOM   50  C CD2 . HIS A 1 7  ? 21.748 17.121 78.774 1.00 6.64   ? 297 HIS E CD2 1 
+ATOM   51  C CE1 . HIS A 1 7  ? 22.510 17.681 80.751 1.00 4.68   ? 297 HIS E CE1 1 
+ATOM   52  N NE2 . HIS A 1 7  ? 21.780 16.792 80.105 1.00 11.75  ? 297 HIS E NE2 1 
+ATOM   53  N N   . LEU A 1 8  ? 21.378 19.921 74.577 1.00 18.39  ? 298 LEU E N   1 
+ATOM   54  C CA  . LEU A 1 8  ? 21.346 21.054 73.663 1.00 16.53  ? 298 LEU E CA  1 
+ATOM   55  C C   . LEU A 1 8  ? 20.933 22.164 74.624 1.00 17.11  ? 298 LEU E C   1 
+ATOM   56  O O   . LEU A 1 8  ? 19.937 22.029 75.346 1.00 18.95  ? 298 LEU E O   1 
+ATOM   57  C CB  . LEU A 1 8  ? 20.279 20.859 72.591 1.00 14.07  ? 298 LEU E CB  1 
+ATOM   58  C CG  . LEU A 1 8  ? 20.536 19.601 71.762 1.00 21.24  ? 298 LEU E CG  1 
+ATOM   59  C CD1 . LEU A 1 8  ? 19.455 19.428 70.697 1.00 15.31  ? 298 LEU E CD1 1 
+ATOM   60  C CD2 . LEU A 1 8  ? 21.929 19.695 71.140 1.00 5.74   ? 298 LEU E CD2 1 
+ATOM   61  N N   . LYS A 1 9  ? 21.709 23.238 74.680 1.00 21.09  ? 299 LYS E N   1 
+ATOM   62  C CA  . LYS A 1 9  ? 21.389 24.313 75.604 1.00 23.57  ? 299 LYS E CA  1 
+ATOM   63  C C   . LYS A 1 9  ? 21.239 25.608 74.841 1.00 22.89  ? 299 LYS E C   1 
+ATOM   64  O O   . LYS A 1 9  ? 21.962 25.830 73.881 1.00 24.32  ? 299 LYS E O   1 
+ATOM   65  C CB  . LYS A 1 9  ? 22.463 24.443 76.681 1.00 23.74  ? 299 LYS E CB  1 
+ATOM   66  C CG  . LYS A 1 9  ? 22.080 25.435 77.776 1.00 38.04  ? 299 LYS E CG  1 
+ATOM   67  C CD  . LYS A 1 9  ? 23.172 25.587 78.838 1.00 33.07  ? 299 LYS E CD  1 
+ATOM   68  C CE  . LYS A 1 9  ? 22.764 26.572 79.923 1.00 33.26  ? 299 LYS E CE  1 
+ATOM   69  N NZ  . LYS A 1 9  ? 22.078 25.963 81.091 1.00 27.15  ? 299 LYS E NZ  1 
+ATOM   70  N N   . GLY A 1 10 ? 20.249 26.420 75.223 1.00 23.38  ? 300 GLY E N   1 
+ATOM   71  C CA  . GLY A 1 10 ? 20.020 27.696 74.551 1.00 19.40  ? 300 GLY E CA  1 
+ATOM   72  C C   . GLY A 1 10 ? 18.615 28.263 74.729 1.00 22.63  ? 300 GLY E C   1 
+ATOM   73  O O   . GLY A 1 10 ? 17.894 27.924 75.676 1.00 20.88  ? 300 GLY E O   1 
+ATOM   74  N N   . ASP A 1 11 ? 18.226 29.160 73.828 1.00 15.57  ? 301 ASP E N   1 
+ATOM   75  C CA  . ASP A 1 11 ? 16.904 29.769 73.896 1.00 12.44  ? 301 ASP E CA  1 
+ATOM   76  C C   . ASP A 1 11 ? 15.870 28.676 73.762 1.00 14.25  ? 301 ASP E C   1 
+ATOM   77  O O   . ASP A 1 11 ? 16.027 27.785 72.932 1.00 31.98  ? 301 ASP E O   1 
+ATOM   78  C CB  . ASP A 1 11 ? 16.748 30.781 72.765 1.00 27.95  ? 301 ASP E CB  1 
+ATOM   79  C CG  . ASP A 1 11 ? 15.420 31.509 72.806 1.00 26.62  ? 301 ASP E CG  1 
+ATOM   80  O OD1 . ASP A 1 11 ? 14.447 31.038 72.191 1.00 41.46  ? 301 ASP E OD1 1 
+ATOM   81  O OD2 . ASP A 1 11 ? 15.356 32.572 73.436 1.00 39.70  ? 301 ASP E OD2 1 
+ATOM   82  N N   . ALA A 1 12 ? 14.790 28.767 74.527 1.00 18.59  ? 302 ALA E N   1 
+ATOM   83  C CA  . ALA A 1 12 ? 13.737 27.764 74.466 1.00 21.55  ? 302 ALA E CA  1 
+ATOM   84  C C   . ALA A 1 12 ? 13.043 27.576 73.103 1.00 24.19  ? 302 ALA E C   1 
+ATOM   85  O O   . ALA A 1 12 ? 12.767 26.435 72.700 1.00 25.16  ? 302 ALA E O   1 
+ATOM   86  C CB  . ALA A 1 12 ? 12.735 27.984 75.563 1.00 16.47  ? 302 ALA E CB  1 
+ATOM   87  N N   . ASN A 1 13 ? 12.718 28.671 72.409 1.00 28.04  ? 303 ASN E N   1 
+ATOM   88  C CA  . ASN A 1 13 ? 12.082 28.552 71.095 1.00 21.88  ? 303 ASN E CA  1 
+ATOM   89  C C   . ASN A 1 13 ? 13.028 27.953 70.102 1.00 27.57  ? 303 ASN E C   1 
+ATOM   90  O O   . ASN A 1 13 ? 12.613 27.144 69.276 1.00 39.11  ? 303 ASN E O   1 
+ATOM   91  C CB  . ASN A 1 13 ? 11.610 29.886 70.554 1.00 39.41  ? 303 ASN E CB  1 
+ATOM   92  C CG  . ASN A 1 13 ? 10.431 30.423 71.301 1.00 51.29  ? 303 ASN E CG  1 
+ATOM   93  O OD1 . ASN A 1 13 ? 10.082 29.926 72.369 1.00 48.17  ? 303 ASN E OD1 1 
+ATOM   94  N ND2 . ASN A 1 13 ? 9.782  31.437 70.730 1.00 51.77  ? 303 ASN E ND2 1 
+ATOM   95  N N   . ILE A 1 14 ? 14.303 28.339 70.164 1.00 24.43  ? 304 ILE E N   1 
+ATOM   96  C CA  . ILE A 1 14 ? 15.272 27.763 69.234 1.00 25.08  ? 304 ILE E CA  1 
+ATOM   97  C C   . ILE A 1 14 ? 15.378 26.250 69.374 1.00 24.86  ? 304 ILE E C   1 
+ATOM   98  O O   . ILE A 1 14 ? 15.508 25.544 68.370 1.00 25.42  ? 304 ILE E O   1 
+ATOM   99  C CB  . ILE A 1 14 ? 16.659 28.361 69.397 1.00 21.64  ? 304 ILE E CB  1 
+ATOM   100 C CG1 . ILE A 1 14 ? 16.634 29.833 69.017 1.00 15.44  ? 304 ILE E CG1 1 
+ATOM   101 C CG2 . ILE A 1 14 ? 17.656 27.618 68.576 1.00 12.61  ? 304 ILE E CG2 1 
+ATOM   102 C CD1 . ILE A 1 14 ? 17.981 30.478 69.131 1.00 24.23  ? 304 ILE E CD1 1 
+ATOM   103 N N   . LEU A 1 15 ? 15.364 25.758 70.607 1.00 23.47  ? 305 LEU E N   1 
+ATOM   104 C CA  . LEU A 1 15 ? 15.416 24.322 70.859 1.00 23.34  ? 305 LEU E CA  1 
+ATOM   105 C C   . LEU A 1 15 ? 14.146 23.627 70.369 1.00 18.64  ? 305 LEU E C   1 
+ATOM   106 O O   . LEU A 1 15 ? 14.180 22.486 69.914 1.00 18.16  ? 305 LEU E O   1 
+ATOM   107 C CB  . LEU A 1 15 ? 15.643 24.043 72.349 1.00 17.48  ? 305 LEU E CB  1 
+ATOM   108 C CG  . LEU A 1 15 ? 16.936 24.625 72.930 1.00 16.49  ? 305 LEU E CG  1 
+ATOM   109 C CD1 . LEU A 1 15 ? 17.093 24.152 74.349 1.00 16.38  ? 305 LEU E CD1 1 
+ATOM   110 C CD2 . LEU A 1 15 ? 18.141 24.254 72.123 1.00 11.71  ? 305 LEU E CD2 1 
+ATOM   111 N N   . LYS A 1 16 ? 13.012 24.272 70.582 1.00 17.16  ? 306 LYS E N   1 
+ATOM   112 C CA  . LYS A 1 16 ? 11.732 23.735 70.134 1.00 22.57  ? 306 LYS E CA  1 
+ATOM   113 C C   . LYS A 1 16 ? 11.692 23.578 68.646 1.00 21.51  ? 306 LYS E C   1 
+ATOM   114 O O   . LYS A 1 16 ? 11.220 22.556 68.155 1.00 28.89  ? 306 LYS E O   1 
+ATOM   115 C CB  . LYS A 1 16 ? 10.539 24.563 70.631 1.00 30.68  ? 306 LYS E CB  1 
+ATOM   116 C CG  . LYS A 1 16 ? 10.457 24.592 72.148 1.00 33.67  ? 306 LYS E CG  1 
+ATOM   117 C CD  . LYS A 1 16 ? 9.267  25.362 72.664 1.00 37.07  ? 306 LYS E CD  1 
+ATOM   118 C CE  . LYS A 1 16 ? 9.264  25.392 74.197 1.00 41.13  ? 306 LYS E CE  1 
+ATOM   119 N NZ  . LYS A 1 16 ? 7.982  25.855 74.775 1.00 40.52  ? 306 LYS E NZ  1 
+ATOM   120 N N   . CYS A 1 17 ? 12.241 24.553 67.927 1.00 22.95  ? 307 CYS E N   1 
+ATOM   121 C CA  . CYS A 1 17 ? 12.278 24.472 66.471 1.00 28.04  ? 307 CYS E CA  1 
+ATOM   122 C C   . CYS A 1 17 ? 13.261 23.406 66.000 1.00 24.95  ? 307 CYS E C   1 
+ATOM   123 O O   . CYS A 1 17 ? 12.988 22.665 65.048 1.00 26.86  ? 307 CYS E O   1 
+ATOM   124 C CB  . CYS A 1 17 ? 12.560 25.841 65.846 1.00 33.73  ? 307 CYS E CB  1 
+ATOM   125 S SG  . CYS A 1 17 ? 11.137 26.988 65.973 1.00 38.96  ? 307 CYS E SG  1 
+ATOM   126 N N   . LEU A 1 18 ? 14.400 23.330 66.677 1.00 19.26  ? 308 LEU E N   1 
+ATOM   127 C CA  . LEU A 1 18 ? 15.424 22.336 66.362 1.00 19.64  ? 308 LEU E CA  1 
+ATOM   128 C C   . LEU A 1 18 ? 14.800 20.942 66.543 1.00 19.51  ? 308 LEU E C   1 
+ATOM   129 O O   . LEU A 1 18 ? 14.933 20.072 65.684 1.00 18.33  ? 308 LEU E O   1 
+ATOM   130 C CB  . LEU A 1 18 ? 16.623 22.520 67.302 1.00 25.34  ? 308 LEU E CB  1 
+ATOM   131 C CG  . LEU A 1 18 ? 18.000 21.926 66.968 1.00 29.19  ? 308 LEU E CG  1 
+ATOM   132 C CD1 . LEU A 1 18 ? 19.035 22.553 67.881 1.00 29.96  ? 308 LEU E CD1 1 
+ATOM   133 C CD2 . LEU A 1 18 ? 18.020 20.431 67.080 1.00 36.58  ? 308 LEU E CD2 1 
+ATOM   134 N N   . ARG A 1 19 ? 14.043 20.787 67.643 1.00 25.20  ? 309 ARG E N   1 
+ATOM   135 C CA  . ARG A 1 19 ? 13.360 19.526 67.981 1.00 21.91  ? 309 ARG E CA  1 
+ATOM   136 C C   . ARG A 1 19 ? 12.365 19.135 66.873 1.00 18.89  ? 309 ARG E C   1 
+ATOM   137 O O   . ARG A 1 19 ? 12.232 17.953 66.562 1.00 28.07  ? 309 ARG E O   1 
+ATOM   138 C CB  . ARG A 1 19 ? 12.647 19.637 69.335 1.00 14.65  ? 309 ARG E CB  1 
+ATOM   139 C CG  . ARG A 1 19 ? 12.393 18.279 69.962 1.00 20.39  ? 309 ARG E CG  1 
+ATOM   140 C CD  . ARG A 1 19 ? 11.372 18.270 71.065 1.00 18.13  ? 309 ARG E CD  1 
+ATOM   141 N NE  . ARG A 1 19 ? 11.635 19.312 72.040 1.00 27.47  ? 309 ARG E NE  1 
+ATOM   142 C CZ  . ARG A 1 19 ? 10.695 20.121 72.531 1.00 30.10  ? 309 ARG E CZ  1 
+ATOM   143 N NH1 . ARG A 1 19 ? 9.429  19.986 72.157 1.00 28.49  ? 309 ARG E NH1 1 
+ATOM   144 N NH2 . ARG A 1 19 ? 11.032 21.157 73.291 1.00 32.30  ? 309 ARG E NH2 1 
+ATOM   145 N N   . TYR A 1 20 ? 11.623 20.090 66.320 1.00 19.01  ? 310 TYR E N   1 
+ATOM   146 C CA  . TYR A 1 20 ? 10.739 19.791 65.194 1.00 21.66  ? 310 TYR E CA  1 
+ATOM   147 C C   . TYR A 1 20 ? 11.555 19.294 64.008 1.00 18.88  ? 310 TYR E C   1 
+ATOM   148 O O   . TYR A 1 20 ? 11.136 18.376 63.310 1.00 18.80  ? 310 TYR E O   1 
+ATOM   149 C CB  . TYR A 1 20 ? 9.962  21.015 64.716 1.00 13.81  ? 310 TYR E CB  1 
+ATOM   150 C CG  . TYR A 1 20 ? 8.851  21.470 65.603 1.00 8.28   ? 310 TYR E CG  1 
+ATOM   151 C CD1 . TYR A 1 20 ? 7.832  20.604 65.958 1.00 2.29   ? 310 TYR E CD1 1 
+ATOM   152 C CD2 . TYR A 1 20 ? 8.793  22.797 66.053 1.00 11.64  ? 310 TYR E CD2 1 
+ATOM   153 C CE1 . TYR A 1 20 ? 6.770  21.028 66.733 1.00 4.89   ? 310 TYR E CE1 1 
+ATOM   154 C CE2 . TYR A 1 20 ? 7.732  23.248 66.847 1.00 2.95   ? 310 TYR E CE2 1 
+ATOM   155 C CZ  . TYR A 1 20 ? 6.727  22.346 67.168 1.00 9.28   ? 310 TYR E CZ  1 
+ATOM   156 O OH  . TYR A 1 20 ? 5.625  22.785 67.869 1.00 14.39  ? 310 TYR E OH  1 
+ATOM   157 N N   . ARG A 1 21 ? 12.696 19.925 63.755 1.00 16.51  ? 311 ARG E N   1 
+ATOM   158 C CA  . ARG A 1 21 ? 13.577 19.525 62.647 1.00 17.74  ? 311 ARG E CA  1 
+ATOM   159 C C   . ARG A 1 21 ? 14.193 18.127 62.794 1.00 20.62  ? 311 ARG E C   1 
+ATOM   160 O O   . ARG A 1 21 ? 14.555 17.489 61.813 1.00 26.46  ? 311 ARG E O   1 
+ATOM   161 C CB  . ARG A 1 21 ? 14.657 20.573 62.422 1.00 14.02  ? 311 ARG E CB  1 
+ATOM   162 C CG  . ARG A 1 21 ? 14.083 21.890 62.027 1.00 14.05  ? 311 ARG E CG  1 
+ATOM   163 C CD  . ARG A 1 21 ? 15.160 22.889 61.709 1.00 21.22  ? 311 ARG E CD  1 
+ATOM   164 N NE  . ARG A 1 21 ? 14.605 23.918 60.824 1.00 29.16  ? 311 ARG E NE  1 
+ATOM   165 C CZ  . ARG A 1 21 ? 14.230 25.133 61.194 1.00 28.47  ? 311 ARG E CZ  1 
+ATOM   166 N NH1 . ARG A 1 21 ? 14.353 25.518 62.468 1.00 30.30  ? 311 ARG E NH1 1 
+ATOM   167 N NH2 . ARG A 1 21 ? 13.708 25.945 60.280 1.00 26.58  ? 311 ARG E NH2 1 
+ATOM   168 N N   . LEU A 1 22 ? 14.378 17.684 64.032 1.00 26.07  ? 312 LEU E N   1 
+ATOM   169 C CA  . LEU A 1 22 ? 14.927 16.361 64.293 1.00 28.27  ? 312 LEU E CA  1 
+ATOM   170 C C   . LEU A 1 22 ? 14.012 15.288 63.726 1.00 35.21  ? 312 LEU E C   1 
+ATOM   171 O O   . LEU A 1 22 ? 14.448 14.152 63.580 1.00 47.00  ? 312 LEU E O   1 
+ATOM   172 C CB  . LEU A 1 22 ? 15.106 16.140 65.794 1.00 36.76  ? 312 LEU E CB  1 
+ATOM   173 C CG  . LEU A 1 22 ? 16.048 17.141 66.477 1.00 47.08  ? 312 LEU E CG  1 
+ATOM   174 C CD1 . LEU A 1 22 ? 16.175 16.871 67.967 1.00 44.90  ? 312 LEU E CD1 1 
+ATOM   175 C CD2 . LEU A 1 22 ? 17.407 17.117 65.807 1.00 46.87  ? 312 LEU E CD2 1 
+ATOM   176 N N   . SER A 1 23 ? 12.739 15.618 63.460 1.00 42.76  ? 313 SER E N   1 
+ATOM   177 C CA  . SER A 1 23 ? 11.761 14.632 62.936 1.00 44.00  ? 313 SER E CA  1 
+ATOM   178 C C   . SER A 1 23 ? 12.224 14.018 61.634 1.00 42.48  ? 313 SER E C   1 
+ATOM   179 O O   . SER A 1 23 ? 11.731 12.976 61.218 1.00 45.35  ? 313 SER E O   1 
+ATOM   180 C CB  . SER A 1 23 ? 10.368 15.232 62.734 1.00 46.73  ? 313 SER E CB  1 
+ATOM   181 O OG  . SER A 1 23 ? 10.284 15.966 61.529 1.00 48.46  ? 313 SER E OG  1 
+ATOM   182 N N   . LYS A 1 24 ? 13.090 14.749 60.945 1.00 39.76  ? 314 LYS E N   1 
+ATOM   183 C CA  . LYS A 1 24 ? 13.683 14.301 59.693 1.00 40.71  ? 314 LYS E CA  1 
+ATOM   184 C C   . LYS A 1 24 ? 14.833 13.332 59.972 1.00 32.54  ? 314 LYS E C   1 
+ATOM   185 O O   . LYS A 1 24 ? 15.272 12.593 59.091 1.00 40.26  ? 314 LYS E O   1 
+ATOM   186 C CB  . LYS A 1 24 ? 14.206 15.509 58.903 1.00 44.39  ? 314 LYS E CB  1 
+ATOM   187 C CG  . LYS A 1 24 ? 15.043 15.099 57.716 1.00 57.45  ? 314 LYS E CG  1 
+ATOM   188 C CD  . LYS A 1 24 ? 15.660 16.238 56.934 1.00 59.47  ? 314 LYS E CD  1 
+ATOM   189 C CE  . LYS A 1 24 ? 16.640 15.639 55.921 1.00 62.57  ? 314 LYS E CE  1 
+ATOM   190 N NZ  . LYS A 1 24 ? 16.033 14.507 55.154 1.00 58.94  ? 314 LYS E NZ  1 
+ATOM   191 N N   . TYR A 1 25 ? 15.294 13.321 61.215 1.00 26.42  ? 315 TYR E N   1 
+ATOM   192 C CA  . TYR A 1 25 ? 16.436 12.505 61.608 1.00 24.30  ? 315 TYR E CA  1 
+ATOM   193 C C   . TYR A 1 25 ? 16.268 11.497 62.751 1.00 25.37  ? 315 TYR E C   1 
+ATOM   194 O O   . TYR A 1 25 ? 17.261 11.116 63.389 1.00 24.96  ? 315 TYR E O   1 
+ATOM   195 C CB  . TYR A 1 25 ? 17.544 13.462 61.966 1.00 19.54  ? 315 TYR E CB  1 
+ATOM   196 C CG  . TYR A 1 25 ? 17.918 14.364 60.822 1.00 23.92  ? 315 TYR E CG  1 
+ATOM   197 C CD1 . TYR A 1 25 ? 18.854 13.959 59.876 1.00 27.84  ? 315 TYR E CD1 1 
+ATOM   198 C CD2 . TYR A 1 25 ? 17.385 15.644 60.708 1.00 19.51  ? 315 TYR E CD2 1 
+ATOM   199 C CE1 . TYR A 1 25 ? 19.260 14.812 58.858 1.00 23.30  ? 315 TYR E CE1 1 
+ATOM   200 C CE2 . TYR A 1 25 ? 17.784 16.494 59.692 1.00 20.14  ? 315 TYR E CE2 1 
+ATOM   201 C CZ  . TYR A 1 25 ? 18.728 16.072 58.787 1.00 18.64  ? 315 TYR E CZ  1 
+ATOM   202 O OH  . TYR A 1 25 ? 19.241 16.930 57.854 1.00 30.84  ? 315 TYR E OH  1 
+ATOM   203 N N   . LYS A 1 26 ? 15.047 10.991 62.920 1.00 17.18  ? 316 LYS E N   1 
+ATOM   204 C CA  . LYS A 1 26 ? 14.660 10.052 63.974 1.00 16.85  ? 316 LYS E CA  1 
+ATOM   205 C C   . LYS A 1 26 ? 15.551 8.848  64.061 1.00 17.81  ? 316 LYS E C   1 
+ATOM   206 O O   . LYS A 1 26 ? 15.638 8.223  65.111 1.00 20.62  ? 316 LYS E O   1 
+ATOM   207 C CB  . LYS A 1 26 ? 13.251 9.562  63.715 1.00 19.03  ? 316 LYS E CB  1 
+ATOM   208 C CG  . LYS A 1 26 ? 12.268 10.666 63.679 1.00 20.54  ? 316 LYS E CG  1 
+ATOM   209 C CD  . LYS A 1 26 ? 11.024 10.206 63.003 1.00 29.04  ? 316 LYS E CD  1 
+ATOM   210 C CE  . LYS A 1 26 ? 11.331 9.582  61.614 1.00 36.08  ? 316 LYS E CE  1 
+ATOM   211 N NZ  . LYS A 1 26 ? 12.123 10.443 60.658 1.00 33.40  ? 316 LYS E NZ  1 
+ATOM   212 N N   . GLN A 1 27 ? 16.108 8.433  62.930 1.00 28.58  ? 317 GLN E N   1 
+ATOM   213 C CA  . GLN A 1 27 ? 17.013 7.278  62.945 1.00 28.84  ? 317 GLN E CA  1 
+ATOM   214 C C   . GLN A 1 27 ? 18.329 7.645  63.604 1.00 24.47  ? 317 GLN E C   1 
+ATOM   215 O O   . GLN A 1 27 ? 19.079 6.774  64.009 1.00 24.82  ? 317 GLN E O   1 
+ATOM   216 C CB  . GLN A 1 27 ? 17.276 6.682  61.530 1.00 26.68  ? 317 GLN E CB  1 
+ATOM   217 C CG  . GLN A 1 27 ? 18.249 7.431  60.619 1.00 16.69  ? 317 GLN E CG  1 
+ATOM   218 C CD  . GLN A 1 27 ? 17.614 8.612  59.940 1.00 13.44  ? 317 GLN E CD  1 
+ATOM   219 O OE1 . GLN A 1 27 ? 18.210 9.239  59.075 1.00 15.96  ? 317 GLN E OE1 1 
+ATOM   220 N NE2 . GLN A 1 27 ? 16.384 8.884  60.278 1.00 14.35  ? 317 GLN E NE2 1 
+ATOM   221 N N   . LEU A 1 28 ? 18.613 8.938  63.671 1.00 17.17  ? 318 LEU E N   1 
+ATOM   222 C CA  . LEU A 1 28 ? 19.850 9.442  64.248 1.00 15.24  ? 318 LEU E CA  1 
+ATOM   223 C C   . LEU A 1 28 ? 19.889 9.682  65.761 1.00 14.17  ? 318 LEU E C   1 
+ATOM   224 O O   . LEU A 1 28 ? 20.881 10.200 66.290 1.00 12.18  ? 318 LEU E O   1 
+ATOM   225 C CB  . LEU A 1 28 ? 20.293 10.692 63.488 1.00 18.26  ? 318 LEU E CB  1 
+ATOM   226 C CG  . LEU A 1 28 ? 20.574 10.522 61.995 1.00 18.03  ? 318 LEU E CG  1 
+ATOM   227 C CD1 . LEU A 1 28 ? 21.125 11.825 61.485 1.00 16.93  ? 318 LEU E CD1 1 
+ATOM   228 C CD2 . LEU A 1 28 ? 21.559 9.393  61.745 1.00 7.52   ? 318 LEU E CD2 1 
+ATOM   229 N N   . TYR A 1 29 ? 18.779 9.421  66.438 1.00 20.43  ? 319 TYR E N   1 
+ATOM   230 C CA  . TYR A 1 29 ? 18.720 9.541  67.899 1.00 19.92  ? 319 TYR E CA  1 
+ATOM   231 C C   . TYR A 1 29 ? 17.521 8.710  68.352 1.00 26.30  ? 319 TYR E C   1 
+ATOM   232 O O   . TYR A 1 29 ? 16.673 8.305  67.535 1.00 23.31  ? 319 TYR E O   1 
+ATOM   233 C CB  . TYR A 1 29 ? 18.557 10.990 68.361 1.00 14.10  ? 319 TYR E CB  1 
+ATOM   234 C CG  . TYR A 1 29 ? 17.199 11.548 68.053 1.00 16.44  ? 319 TYR E CG  1 
+ATOM   235 C CD1 . TYR A 1 29 ? 16.910 12.078 66.797 1.00 16.21  ? 319 TYR E CD1 1 
+ATOM   236 C CD2 . TYR A 1 29 ? 16.168 11.439 68.983 1.00 19.61  ? 319 TYR E CD2 1 
+ATOM   237 C CE1 . TYR A 1 29 ? 15.629 12.466 66.475 1.00 19.19  ? 319 TYR E CE1 1 
+ATOM   238 C CE2 . TYR A 1 29 ? 14.894 11.815 68.671 1.00 14.16  ? 319 TYR E CE2 1 
+ATOM   239 C CZ  . TYR A 1 29 ? 14.631 12.325 67.416 1.00 19.95  ? 319 TYR E CZ  1 
+ATOM   240 O OH  . TYR A 1 29 ? 13.358 12.686 67.091 1.00 26.05  ? 319 TYR E OH  1 
+ATOM   241 N N   . GLU A 1 30 ? 17.432 8.464  69.650 1.00 25.36  ? 320 GLU E N   1 
+ATOM   242 C CA  . GLU A 1 30 ? 16.323 7.688  70.194 1.00 19.00  ? 320 GLU E CA  1 
+ATOM   243 C C   . GLU A 1 30 ? 15.236 8.546  70.802 1.00 20.64  ? 320 GLU E C   1 
+ATOM   244 O O   . GLU A 1 30 ? 14.107 8.546  70.324 1.00 27.39  ? 320 GLU E O   1 
+ATOM   245 C CB  . GLU A 1 30 ? 16.848 6.660  71.187 1.00 24.41  ? 320 GLU E CB  1 
+ATOM   246 C CG  . GLU A 1 30 ? 17.644 5.622  70.476 1.00 34.57  ? 320 GLU E CG  1 
+ATOM   247 C CD  . GLU A 1 30 ? 16.802 4.925  69.411 1.00 43.48  ? 320 GLU E CD  1 
+ATOM   248 O OE1 . GLU A 1 30 ? 15.919 4.130  69.797 1.00 48.26  ? 320 GLU E OE1 1 
+ATOM   249 O OE2 . GLU A 1 30 ? 16.981 5.201  68.197 1.00 44.93  ? 320 GLU E OE2 1 
+ATOM   250 N N   . GLN A 1 31 ? 15.585 9.285  71.856 1.00 19.21  ? 321 GLN E N   1 
+ATOM   251 C CA  . GLN A 1 31 ? 14.636 10.139 72.542 1.00 15.88  ? 321 GLN E CA  1 
+ATOM   252 C C   . GLN A 1 31 ? 15.118 11.565 72.738 1.00 17.59  ? 321 GLN E C   1 
+ATOM   253 O O   . GLN A 1 31 ? 16.318 11.793 72.872 1.00 13.08  ? 321 GLN E O   1 
+ATOM   254 C CB  . GLN A 1 31 ? 14.293 9.505  73.864 1.00 20.43  ? 321 GLN E CB  1 
+ATOM   255 C CG  . GLN A 1 31 ? 13.838 8.109  73.660 1.00 22.99  ? 321 GLN E CG  1 
+ATOM   256 C CD  . GLN A 1 31 ? 13.285 7.526  74.870 1.00 26.62  ? 321 GLN E CD  1 
+ATOM   257 O OE1 . GLN A 1 31 ? 12.094 7.251  74.928 1.00 25.83  ? 321 GLN E OE1 1 
+ATOM   258 N NE2 . GLN A 1 31 ? 14.133 7.320  75.878 1.00 25.65  ? 321 GLN E NE2 1 
+ATOM   259 N N   . VAL A 1 32 ? 14.171 12.514 72.663 1.00 9.61   ? 322 VAL E N   1 
+ATOM   260 C CA  . VAL A 1 32 ? 14.448 13.939 72.841 1.00 8.63   ? 322 VAL E CA  1 
+ATOM   261 C C   . VAL A 1 32 ? 13.536 14.293 74.004 1.00 12.51  ? 322 VAL E C   1 
+ATOM   262 O O   . VAL A 1 32 ? 12.387 13.880 74.032 1.00 14.11  ? 322 VAL E O   1 
+ATOM   263 C CB  . VAL A 1 32 ? 14.029 14.855 71.652 1.00 13.58  ? 322 VAL E CB  1 
+ATOM   264 C CG1 . VAL A 1 32 ? 14.998 16.003 71.497 1.00 10.42  ? 322 VAL E CG1 1 
+ATOM   265 C CG2 . VAL A 1 32 ? 13.904 14.126 70.419 1.00 14.58  ? 322 VAL E CG2 1 
+ATOM   266 N N   . SER A 1 33 ? 14.059 14.994 74.989 1.00 15.27  ? 323 SER E N   1 
+ATOM   267 C CA  . SER A 1 33 ? 13.234 15.361 76.109 1.00 20.78  ? 323 SER E CA  1 
+ATOM   268 C C   . SER A 1 33 ? 12.500 16.618 75.736 1.00 20.18  ? 323 SER E C   1 
+ATOM   269 O O   . SER A 1 33 ? 12.706 17.160 74.668 1.00 20.65  ? 323 SER E O   1 
+ATOM   270 C CB  . SER A 1 33 ? 14.102 15.677 77.320 1.00 19.71  ? 323 SER E CB  1 
+ATOM   271 O OG  . SER A 1 33 ? 14.764 16.906 77.137 1.00 7.09   ? 323 SER E OG  1 
+ATOM   272 N N   . SER A 1 34 ? 11.542 16.997 76.564 1.00 14.37  ? 324 SER E N   1 
+ATOM   273 C CA  . SER A 1 34 ? 10.869 18.263 76.397 1.00 13.78  ? 324 SER E CA  1 
+ATOM   274 C C   . SER A 1 34 ? 11.894 19.277 77.002 1.00 11.75  ? 324 SER E C   1 
+ATOM   275 O O   . SER A 1 34 ? 12.972 18.899 77.472 1.00 8.25   ? 324 SER E O   1 
+ATOM   276 C CB  . SER A 1 34 ? 9.558  18.244 77.180 1.00 18.70  ? 324 SER E CB  1 
+ATOM   277 O OG  . SER A 1 34 ? 9.773  17.746 78.504 1.00 17.87  ? 324 SER E OG  1 
+ATOM   278 N N   . THR A 1 35 ? 11.629 20.558 76.835 1.00 14.74  ? 325 THR E N   1 
+ATOM   279 C CA  . THR A 1 35 ? 12.507 21.589 77.362 1.00 18.09  ? 325 THR E CA  1 
+ATOM   280 C C   . THR A 1 35 ? 12.457 21.678 78.891 1.00 17.38  ? 325 THR E C   1 
+ATOM   281 O O   . THR A 1 35 ? 11.403 21.552 79.536 1.00 26.25  ? 325 THR E O   1 
+ATOM   282 C CB  . THR A 1 35 ? 12.250 22.970 76.713 1.00 22.83  ? 325 THR E CB  1 
+ATOM   283 O OG1 . THR A 1 35 ? 12.304 22.852 75.283 1.00 29.06  ? 325 THR E OG1 1 
+ATOM   284 C CG2 . THR A 1 35 ? 13.334 23.907 77.103 1.00 26.01  ? 325 THR E CG2 1 
+ATOM   285 N N   . TRP A 1 36 ? 13.635 21.829 79.469 1.00 18.98  ? 326 TRP E N   1 
+ATOM   286 C CA  . TRP A 1 36 ? 13.789 21.914 80.899 1.00 16.97  ? 326 TRP E CA  1 
+ATOM   287 C C   . TRP A 1 36 ? 14.843 22.946 81.214 1.00 15.93  ? 326 TRP E C   1 
+ATOM   288 O O   . TRP A 1 36 ? 15.560 23.415 80.324 1.00 7.81   ? 326 TRP E O   1 
+ATOM   289 C CB  . TRP A 1 36 ? 14.088 20.527 81.514 1.00 12.35  ? 326 TRP E CB  1 
+ATOM   290 C CG  . TRP A 1 36 ? 15.324 19.768 81.031 1.00 9.48   ? 326 TRP E CG  1 
+ATOM   291 C CD1 . TRP A 1 36 ? 15.388 18.853 80.025 1.00 9.04   ? 326 TRP E CD1 1 
+ATOM   292 C CD2 . TRP A 1 36 ? 16.634 19.822 81.602 1.00 7.60   ? 326 TRP E CD2 1 
+ATOM   293 N NE1 . TRP A 1 36 ? 16.660 18.327 79.935 1.00 3.80   ? 326 TRP E NE1 1 
+ATOM   294 C CE2 . TRP A 1 36 ? 17.433 18.893 80.903 1.00 8.52   ? 326 TRP E CE2 1 
+ATOM   295 C CE3 . TRP A 1 36 ? 17.198 20.554 82.632 1.00 5.29   ? 326 TRP E CE3 1 
+ATOM   296 C CZ2 . TRP A 1 36 ? 18.766 18.679 81.208 1.00 10.36  ? 326 TRP E CZ2 1 
+ATOM   297 C CZ3 . TRP A 1 36 ? 18.506 20.349 82.937 1.00 7.65   ? 326 TRP E CZ3 1 
+ATOM   298 C CH2 . TRP A 1 36 ? 19.293 19.410 82.229 1.00 9.42   ? 326 TRP E CH2 1 
+ATOM   299 N N   . HIS A 1 37 ? 14.909 23.358 82.460 1.00 16.01  ? 327 HIS E N   1 
+ATOM   300 C CA  . HIS A 1 37 ? 15.883 24.360 82.813 1.00 15.06  ? 327 HIS E CA  1 
+ATOM   301 C C   . HIS A 1 37 ? 16.297 24.069 84.251 1.00 17.49  ? 327 HIS E C   1 
+ATOM   302 O O   . HIS A 1 37 ? 15.634 23.291 84.932 1.00 12.16  ? 327 HIS E O   1 
+ATOM   303 C CB  . HIS A 1 37 ? 15.224 25.742 82.694 1.00 14.72  ? 327 HIS E CB  1 
+ATOM   304 C CG  . HIS A 1 37 ? 14.166 25.992 83.723 1.00 17.47  ? 327 HIS E CG  1 
+ATOM   305 N ND1 . HIS A 1 37 ? 12.824 25.795 83.478 1.00 20.39  ? 327 HIS E ND1 1 
+ATOM   306 C CD2 . HIS A 1 37 ? 14.258 26.361 85.027 1.00 21.31  ? 327 HIS E CD2 1 
+ATOM   307 C CE1 . HIS A 1 37 ? 12.135 26.020 84.587 1.00 21.38  ? 327 HIS E CE1 1 
+ATOM   308 N NE2 . HIS A 1 37 ? 12.983 26.364 85.542 1.00 17.75  ? 327 HIS E NE2 1 
+ATOM   309 N N   . TRP A 1 38 ? 17.376 24.694 84.708 1.00 17.80  ? 328 TRP E N   1 
+ATOM   310 C CA  . TRP A 1 38 ? 17.812 24.510 86.074 1.00 22.83  ? 328 TRP E CA  1 
+ATOM   311 C C   . TRP A 1 38 ? 16.947 25.386 86.936 1.00 21.94  ? 328 TRP E C   1 
+ATOM   312 O O   . TRP A 1 38 ? 16.749 26.565 86.647 1.00 24.40  ? 328 TRP E O   1 
+ATOM   313 C CB  . TRP A 1 38 ? 19.260 24.949 86.276 1.00 5.38   ? 328 TRP E CB  1 
+ATOM   314 C CG  . TRP A 1 38 ? 20.246 24.073 85.544 1.00 12.44  ? 328 TRP E CG  1 
+ATOM   315 C CD1 . TRP A 1 38 ? 21.099 24.481 84.578 1.00 5.41   ? 328 TRP E CD1 1 
+ATOM   316 C CD2 . TRP A 1 38 ? 20.396 22.628 85.639 1.00 14.37  ? 328 TRP E CD2 1 
+ATOM   317 N NE1 . TRP A 1 38 ? 21.768 23.401 84.046 1.00 12.75  ? 328 TRP E NE1 1 
+ATOM   318 C CE2 . TRP A 1 38 ? 21.368 22.252 84.677 1.00 9.98   ? 328 TRP E CE2 1 
+ATOM   319 C CE3 . TRP A 1 38 ? 19.800 21.625 86.431 1.00 12.78  ? 328 TRP E CE3 1 
+ATOM   320 C CZ2 . TRP A 1 38 ? 21.777 20.902 84.475 1.00 9.47   ? 328 TRP E CZ2 1 
+ATOM   321 C CZ3 . TRP A 1 38 ? 20.203 20.269 86.228 1.00 14.00  ? 328 TRP E CZ3 1 
+ATOM   322 C CH2 . TRP A 1 38 ? 21.191 19.933 85.248 1.00 9.81   ? 328 TRP E CH2 1 
+ATOM   323 N N   . THR A 1 39 ? 16.503 24.833 88.042 1.00 25.18  ? 329 THR E N   1 
+ATOM   324 C CA  . THR A 1 39 ? 15.682 25.524 89.007 1.00 24.51  ? 329 THR E CA  1 
+ATOM   325 C C   . THR A 1 39 ? 16.376 26.794 89.540 1.00 33.09  ? 329 THR E C   1 
+ATOM   326 O O   . THR A 1 39 ? 15.724 27.797 89.836 1.00 37.00  ? 329 THR E O   1 
+ATOM   327 C CB  . THR A 1 39 ? 15.334 24.518 90.099 1.00 16.44  ? 329 THR E CB  1 
+ATOM   328 O OG1 . THR A 1 39 ? 14.200 23.756 89.677 1.00 25.10  ? 329 THR E OG1 1 
+ATOM   329 C CG2 . THR A 1 39 ? 15.084 25.142 91.384 1.00 34.15  ? 329 THR E CG2 1 
+ATOM   330 N N   . CYS A 1 40 ? 17.690 26.796 89.649 1.00 40.38  ? 330 CYS E N   1 
+ATOM   331 C CA  . CYS A 1 40 ? 18.326 28.013 90.128 1.00 53.07  ? 330 CYS E CA  1 
+ATOM   332 C C   . CYS A 1 40 ? 18.179 29.186 89.138 1.00 60.49  ? 330 CYS E C   1 
+ATOM   333 O O   . CYS A 1 40 ? 18.218 30.358 89.519 1.00 60.97  ? 330 CYS E O   1 
+ATOM   334 C CB  . CYS A 1 40 ? 19.799 27.759 90.419 1.00 57.21  ? 330 CYS E CB  1 
+ATOM   335 S SG  . CYS A 1 40 ? 20.791 27.509 88.965 1.00 59.77  ? 330 CYS E SG  1 
+ATOM   336 N N   . THR A 1 41 ? 17.962 28.856 87.871 1.00 67.80  ? 331 THR E N   1 
+ATOM   337 C CA  . THR A 1 41 ? 17.884 29.855 86.818 1.00 74.24  ? 331 THR E CA  1 
+ATOM   338 C C   . THR A 1 41 ? 16.534 30.474 86.476 1.00 80.09  ? 331 THR E C   1 
+ATOM   339 O O   . THR A 1 41 ? 15.558 29.787 86.131 1.00 75.69  ? 331 THR E O   1 
+ATOM   340 C CB  . THR A 1 41 ? 18.491 29.316 85.502 1.00 73.99  ? 331 THR E CB  1 
+ATOM   341 O OG1 . THR A 1 41 ? 17.742 28.177 85.062 1.00 72.44  ? 331 THR E OG1 1 
+ATOM   342 C CG2 . THR A 1 41 ? 19.956 28.903 85.705 1.00 76.70  ? 331 THR E CG2 1 
+ATOM   343 N N   . ASP A 1 42 ? 16.529 31.803 86.535 1.00 88.01  ? 332 ASP E N   1 
+ATOM   344 C CA  . ASP A 1 42 ? 15.371 32.623 86.201 1.00 92.90  ? 332 ASP E CA  1 
+ATOM   345 C C   . ASP A 1 42 ? 15.579 33.012 84.742 1.00 94.26  ? 332 ASP E C   1 
+ATOM   346 O O   . ASP A 1 42 ? 14.640 33.438 84.064 1.00 97.05  ? 332 ASP E O   1 
+ATOM   347 C CB  . ASP A 1 42 ? 15.338 33.884 87.089 1.00 96.72  ? 332 ASP E CB  1 
+ATOM   348 C CG  . ASP A 1 42 ? 13.983 34.597 87.072 1.00 98.15  ? 332 ASP E CG  1 
+ATOM   349 O OD1 . ASP A 1 42 ? 13.060 34.136 86.361 1.00 100.00 ? 332 ASP E OD1 1 
+ATOM   350 O OD2 . ASP A 1 42 ? 13.837 35.614 87.787 1.00 95.36  ? 332 ASP E OD2 1 
+ATOM   351 N N   . GLY A 1 43 ? 16.825 32.865 84.284 1.00 92.90  ? 333 GLY E N   1 
+ATOM   352 C CA  . GLY A 1 43 ? 17.199 33.188 82.919 1.00 93.85  ? 333 GLY E CA  1 
+ATOM   353 C C   . GLY A 1 43 ? 16.234 32.563 81.935 1.00 96.50  ? 333 GLY E C   1 
+ATOM   354 O O   . GLY A 1 43 ? 16.410 31.422 81.486 1.00 96.60  ? 333 GLY E O   1 
+ATOM   355 N N   . LYS A 1 44 ? 15.184 33.318 81.630 1.00 97.19  ? 334 LYS E N   1 
+ATOM   356 C CA  . LYS A 1 44 ? 14.147 32.876 80.723 1.00 89.25  ? 334 LYS E CA  1 
+ATOM   357 C C   . LYS A 1 44 ? 14.709 32.580 79.341 1.00 83.86  ? 334 LYS E C   1 
+ATOM   358 O O   . LYS A 1 44 ? 15.627 33.250 78.854 1.00 84.13  ? 334 LYS E O   1 
+ATOM   359 C CB  . LYS A 1 44 ? 13.035 33.932 80.633 1.00 89.74  ? 334 LYS E CB  1 
+ATOM   360 C CG  . LYS A 1 44 ? 11.619 33.367 80.695 1.00 89.06  ? 334 LYS E CG  1 
+ATOM   361 C CD  . LYS A 1 44 ? 11.344 32.416 79.538 1.00 93.64  ? 334 LYS E CD  1 
+ATOM   362 C CE  . LYS A 1 44 ? 10.025 31.675 79.716 1.00 98.87  ? 334 LYS E CE  1 
+ATOM   363 N NZ  . LYS A 1 44 ? 9.890  30.526 78.768 1.00 97.98  ? 334 LYS E NZ  1 
+ATOM   364 N N   . HIS A 1 45 ? 14.212 31.491 78.774 1.00 78.11  ? 335 HIS E N   1 
+ATOM   365 C CA  . HIS A 1 45 ? 14.571 31.047 77.437 1.00 69.69  ? 335 HIS E CA  1 
+ATOM   366 C C   . HIS A 1 45 ? 15.973 30.571 77.094 1.00 69.11  ? 335 HIS E C   1 
+ATOM   367 O O   . HIS A 1 45 ? 16.092 29.449 76.611 1.00 78.38  ? 335 HIS E O   1 
+ATOM   368 C CB  . HIS A 1 45 ? 14.112 32.070 76.411 1.00 68.79  ? 335 HIS E CB  1 
+ATOM   369 C CG  . HIS A 1 45 ? 12.765 31.776 75.845 1.00 62.27  ? 335 HIS E CG  1 
+ATOM   370 N ND1 . HIS A 1 45 ? 12.473 31.913 74.506 1.00 57.30  ? 335 HIS E ND1 1 
+ATOM   371 C CD2 . HIS A 1 45 ? 11.643 31.298 76.430 1.00 58.86  ? 335 HIS E CD2 1 
+ATOM   372 C CE1 . HIS A 1 45 ? 11.231 31.525 74.288 1.00 65.35  ? 335 HIS E CE1 1 
+ATOM   373 N NE2 . HIS A 1 45 ? 10.705 31.146 75.438 1.00 68.34  ? 335 HIS E NE2 1 
+ATOM   374 N N   . LYS A 1 46 ? 17.028 31.366 77.316 1.00 65.56  ? 336 LYS E N   1 
+ATOM   375 C CA  . LYS A 1 46 ? 18.371 30.893 76.925 1.00 60.14  ? 336 LYS E CA  1 
+ATOM   376 C C   . LYS A 1 46 ? 19.042 29.895 77.890 1.00 54.72  ? 336 LYS E C   1 
+ATOM   377 O O   . LYS A 1 46 ? 20.158 29.409 77.662 1.00 49.55  ? 336 LYS E O   1 
+ATOM   378 C CB  . LYS A 1 46 ? 19.291 32.042 76.482 1.00 70.03  ? 336 LYS E CB  1 
+ATOM   379 C CG  . LYS A 1 46 ? 20.467 31.544 75.631 1.00 81.48  ? 336 LYS E CG  1 
+ATOM   380 C CD  . LYS A 1 46 ? 21.306 32.650 74.975 1.00 86.10  ? 336 LYS E CD  1 
+ATOM   381 C CE  . LYS A 1 46 ? 22.294 32.036 73.955 1.00 89.72  ? 336 LYS E CE  1 
+ATOM   382 N NZ  . LYS A 1 46 ? 22.961 33.009 73.023 1.00 90.24  ? 336 LYS E NZ  1 
+ATOM   383 N N   . ASN A 1 47 ? 18.356 29.650 79.001 1.00 50.45  ? 337 ASN E N   1 
+ATOM   384 C CA  . ASN A 1 47 ? 18.783 28.692 80.014 1.00 49.06  ? 337 ASN E CA  1 
+ATOM   385 C C   . ASN A 1 47 ? 17.889 27.467 79.904 1.00 41.35  ? 337 ASN E C   1 
+ATOM   386 O O   . ASN A 1 47 ? 17.589 26.804 80.908 1.00 51.97  ? 337 ASN E O   1 
+ATOM   387 C CB  . ASN A 1 47 ? 18.701 29.270 81.434 1.00 58.54  ? 337 ASN E CB  1 
+ATOM   388 C CG  . ASN A 1 47 ? 19.846 30.203 81.754 1.00 64.24  ? 337 ASN E CG  1 
+ATOM   389 O OD1 . ASN A 1 47 ? 19.671 31.418 81.804 1.00 77.00  ? 337 ASN E OD1 1 
+ATOM   390 N ND2 . ASN A 1 47 ? 21.024 29.639 82.007 1.00 64.86  ? 337 ASN E ND2 1 
+ATOM   391 N N   . ALA A 1 48 ? 17.418 27.211 78.686 1.00 24.93  ? 338 ALA E N   1 
+ATOM   392 C CA  . ALA A 1 48 ? 16.559 26.067 78.420 1.00 15.04  ? 338 ALA E CA  1 
+ATOM   393 C C   . ALA A 1 48 ? 17.478 24.946 77.895 1.00 19.51  ? 338 ALA E C   1 
+ATOM   394 O O   . ALA A 1 48 ? 18.544 25.228 77.314 1.00 14.52  ? 338 ALA E O   1 
+ATOM   395 C CB  . ALA A 1 48 ? 15.486 26.452 77.420 1.00 11.15  ? 338 ALA E CB  1 
+ATOM   396 N N   . ILE A 1 49 ? 17.187 23.707 78.290 1.00 14.99  ? 339 ILE E N   1 
+ATOM   397 C CA  . ILE A 1 49 ? 17.972 22.572 77.863 1.00 14.79  ? 339 ILE E CA  1 
+ATOM   398 C C   . ILE A 1 49 ? 17.079 21.437 77.377 1.00 13.50  ? 339 ILE E C   1 
+ATOM   399 O O   . ILE A 1 49 ? 15.927 21.323 77.756 1.00 18.81  ? 339 ILE E O   1 
+ATOM   400 C CB  . ILE A 1 49 ? 18.840 22.017 78.993 1.00 18.78  ? 339 ILE E CB  1 
+ATOM   401 C CG1 . ILE A 1 49 ? 19.725 23.102 79.579 1.00 13.01  ? 339 ILE E CG1 1 
+ATOM   402 C CG2 . ILE A 1 49 ? 19.740 20.895 78.452 1.00 16.50  ? 339 ILE E CG2 1 
+ATOM   403 C CD1 . ILE A 1 49 ? 20.430 22.644 80.834 1.00 19.30  ? 339 ILE E CD1 1 
+ATOM   404 N N   . VAL A 1 50 ? 17.645 20.595 76.531 1.00 6.91   ? 340 VAL E N   1 
+ATOM   405 C CA  . VAL A 1 50 ? 16.965 19.465 75.947 1.00 7.88   ? 340 VAL E CA  1 
+ATOM   406 C C   . VAL A 1 50 ? 18.029 18.363 75.971 1.00 6.96   ? 340 VAL E C   1 
+ATOM   407 O O   . VAL A 1 50 ? 19.219 18.619 75.793 1.00 8.36   ? 340 VAL E O   1 
+ATOM   408 C CB  . VAL A 1 50 ? 16.494 19.881 74.509 1.00 17.82  ? 340 VAL E CB  1 
+ATOM   409 C CG1 . VAL A 1 50 ? 16.196 18.693 73.616 1.00 23.75  ? 340 VAL E CG1 1 
+ATOM   410 C CG2 . VAL A 1 50 ? 15.268 20.759 74.614 1.00 19.25  ? 340 VAL E CG2 1 
+ATOM   411 N N   . THR A 1 51 ? 17.590 17.172 76.354 1.00 18.78  ? 341 THR E N   1 
+ATOM   412 C CA  . THR A 1 51 ? 18.436 15.992 76.459 1.00 20.89  ? 341 THR E CA  1 
+ATOM   413 C C   . THR A 1 51 ? 18.002 15.036 75.374 1.00 16.18  ? 341 THR E C   1 
+ATOM   414 O O   . THR A 1 51 ? 16.823 14.951 75.095 1.00 10.58  ? 341 THR E O   1 
+ATOM   415 C CB  . THR A 1 51 ? 18.200 15.307 77.828 1.00 16.74  ? 341 THR E CB  1 
+ATOM   416 O OG1 . THR A 1 51 ? 18.490 16.239 78.880 1.00 12.59  ? 341 THR E OG1 1 
+ATOM   417 C CG2 . THR A 1 51 ? 19.060 14.063 78.003 1.00 7.38   ? 341 THR E CG2 1 
+ATOM   418 N N   . LEU A 1 52 ? 18.955 14.384 74.718 1.00 6.48   ? 342 LEU E N   1 
+ATOM   419 C CA  . LEU A 1 52 ? 18.656 13.397 73.666 1.00 6.44   ? 342 LEU E CA  1 
+ATOM   420 C C   . LEU A 1 52 ? 19.459 12.200 74.077 1.00 8.47   ? 342 LEU E C   1 
+ATOM   421 O O   . LEU A 1 52 ? 20.517 12.374 74.671 1.00 9.98   ? 342 LEU E O   1 
+ATOM   422 C CB  . LEU A 1 52 ? 19.185 13.804 72.287 1.00 9.78   ? 342 LEU E CB  1 
+ATOM   423 C CG  . LEU A 1 52 ? 18.830 14.934 71.312 1.00 12.58  ? 342 LEU E CG  1 
+ATOM   424 C CD1 . LEU A 1 52 ? 17.697 14.567 70.406 1.00 5.54   ? 342 LEU E CD1 1 
+ATOM   425 C CD2 . LEU A 1 52 ? 18.588 16.201 72.056 1.00 19.38  ? 342 LEU E CD2 1 
+ATOM   426 N N   . THR A 1 53 ? 19.019 10.998 73.726 1.00 13.65  ? 343 THR E N   1 
+ATOM   427 C CA  . THR A 1 53 ? 19.772 9.789  74.053 1.00 12.67  ? 343 THR E CA  1 
+ATOM   428 C C   . THR A 1 53 ? 20.060 9.092  72.743 1.00 12.64  ? 343 THR E C   1 
+ATOM   429 O O   . THR A 1 53 ? 19.425 9.407  71.725 1.00 19.46  ? 343 THR E O   1 
+ATOM   430 C CB  . THR A 1 53 ? 19.003 8.835  74.979 1.00 18.71  ? 343 THR E CB  1 
+ATOM   431 O OG1 . THR A 1 53 ? 17.843 8.339  74.310 1.00 18.81  ? 343 THR E OG1 1 
+ATOM   432 C CG2 . THR A 1 53 ? 18.605 9.531  76.292 1.00 9.58   ? 343 THR E CG2 1 
+ATOM   433 N N   . TYR A 1 54 ? 21.037 8.186  72.729 1.00 13.08  ? 344 TYR E N   1 
+ATOM   434 C CA  . TYR A 1 54 ? 21.410 7.475  71.504 1.00 15.09  ? 344 TYR E CA  1 
+ATOM   435 C C   . TYR A 1 54 ? 21.634 6.004  71.696 1.00 15.44  ? 344 TYR E C   1 
+ATOM   436 O O   . TYR A 1 54 ? 21.946 5.539  72.809 1.00 17.00  ? 344 TYR E O   1 
+ATOM   437 C CB  . TYR A 1 54 ? 22.686 8.073  70.953 1.00 7.25   ? 344 TYR E CB  1 
+ATOM   438 C CG  . TYR A 1 54 ? 22.501 9.529  70.696 1.00 13.49  ? 344 TYR E CG  1 
+ATOM   439 C CD1 . TYR A 1 54 ? 22.731 10.454 71.703 1.00 10.27  ? 344 TYR E CD1 1 
+ATOM   440 C CD2 . TYR A 1 54 ? 22.042 9.979  69.476 1.00 14.04  ? 344 TYR E CD2 1 
+ATOM   441 C CE1 . TYR A 1 54 ? 22.500 11.795 71.509 1.00 8.28   ? 344 TYR E CE1 1 
+ATOM   442 C CE2 . TYR A 1 54 ? 21.804 11.313 69.269 1.00 17.44  ? 344 TYR E CE2 1 
+ATOM   443 C CZ  . TYR A 1 54 ? 22.023 12.217 70.278 1.00 15.17  ? 344 TYR E CZ  1 
+ATOM   444 O OH  . TYR A 1 54 ? 21.697 13.546 70.059 1.00 14.26  ? 344 TYR E OH  1 
+ATOM   445 N N   . ILE A 1 55 ? 21.513 5.262  70.612 1.00 13.74  ? 345 ILE E N   1 
+ATOM   446 C CA  . ILE A 1 55 ? 21.737 3.831  70.679 1.00 17.35  ? 345 ILE E CA  1 
+ATOM   447 C C   . ILE A 1 55 ? 23.223 3.589  70.944 1.00 16.52  ? 345 ILE E C   1 
+ATOM   448 O O   . ILE A 1 55 ? 23.624 2.648  71.635 1.00 22.86  ? 345 ILE E O   1 
+ATOM   449 C CB  . ILE A 1 55 ? 21.352 3.126  69.350 1.00 15.47  ? 345 ILE E CB  1 
+ATOM   450 C CG1 . ILE A 1 55 ? 19.874 3.360  69.023 1.00 15.50  ? 345 ILE E CG1 1 
+ATOM   451 C CG2 . ILE A 1 55 ? 21.485 1.646  69.519 1.00 13.66  ? 345 ILE E CG2 1 
+ATOM   452 C CD1 . ILE A 1 55 ? 19.452 2.883  67.636 1.00 10.21  ? 345 ILE E CD1 1 
+ATOM   453 N N   . SER A 1 56 ? 24.051 4.437  70.363 1.00 15.75  ? 346 SER E N   1 
+ATOM   454 C CA  . SER A 1 56 ? 25.476 4.253  70.490 1.00 10.72  ? 346 SER E CA  1 
+ATOM   455 C C   . SER A 1 56 ? 26.203 5.533  70.201 1.00 9.61   ? 346 SER E C   1 
+ATOM   456 O O   . SER A 1 56 ? 25.604 6.516  69.789 1.00 21.56  ? 346 SER E O   1 
+ATOM   457 C CB  . SER A 1 56 ? 25.899 3.222  69.439 1.00 19.13  ? 346 SER E CB  1 
+ATOM   458 O OG  . SER A 1 56 ? 25.717 3.723  68.112 1.00 19.76  ? 346 SER E OG  1 
+ATOM   459 N N   . THR A 1 57 ? 27.500 5.527  70.482 1.00 15.44  ? 347 THR E N   1 
+ATOM   460 C CA  . THR A 1 57 ? 28.380 6.646  70.179 1.00 12.34  ? 347 THR E CA  1 
+ATOM   461 C C   . THR A 1 57 ? 28.407 6.825  68.680 1.00 13.43  ? 347 THR E C   1 
+ATOM   462 O O   . THR A 1 57 ? 28.430 7.949  68.194 1.00 24.71  ? 347 THR E O   1 
+ATOM   463 C CB  . THR A 1 57 ? 29.766 6.391  70.673 1.00 13.29  ? 347 THR E CB  1 
+ATOM   464 O OG1 . THR A 1 57 ? 29.699 6.205  72.080 1.00 17.87  ? 347 THR E OG1 1 
+ATOM   465 C CG2 . THR A 1 57 ? 30.637 7.579  70.402 1.00 24.22  ? 347 THR E CG2 1 
+ATOM   466 N N   . SER A 1 58 ? 28.374 5.734  67.927 1.00 14.68  ? 348 SER E N   1 
+ATOM   467 C CA  . SER A 1 58 ? 28.379 5.877  66.470 1.00 21.91  ? 348 SER E CA  1 
+ATOM   468 C C   . SER A 1 58 ? 27.159 6.697  66.012 1.00 25.66  ? 348 SER E C   1 
+ATOM   469 O O   . SER A 1 58 ? 27.286 7.596  65.165 1.00 29.06  ? 348 SER E O   1 
+ATOM   470 C CB  . SER A 1 58 ? 28.338 4.515  65.790 1.00 29.74  ? 348 SER E CB  1 
+ATOM   471 O OG  . SER A 1 58 ? 28.346 4.679  64.379 1.00 40.66  ? 348 SER E OG  1 
+ATOM   472 N N   . GLN A 1 59 ? 25.978 6.359  66.539 1.00 26.72  ? 349 GLN E N   1 
+ATOM   473 C CA  . GLN A 1 59 ? 24.774 7.106  66.223 1.00 21.09  ? 349 GLN E CA  1 
+ATOM   474 C C   . GLN A 1 59 ? 24.927 8.558  66.659 1.00 22.83  ? 349 GLN E C   1 
+ATOM   475 O O   . GLN A 1 59 ? 24.569 9.488  65.914 1.00 20.44  ? 349 GLN E O   1 
+ATOM   476 C CB  . GLN A 1 59 ? 23.549 6.506  66.878 1.00 14.63  ? 349 GLN E CB  1 
+ATOM   477 C CG  . GLN A 1 59 ? 22.298 7.137  66.355 1.00 19.48  ? 349 GLN E CG  1 
+ATOM   478 C CD  . GLN A 1 59 ? 21.062 6.670  67.054 1.00 15.60  ? 349 GLN E CD  1 
+ATOM   479 O OE1 . GLN A 1 59 ? 21.001 6.669  68.278 1.00 19.09  ? 349 GLN E OE1 1 
+ATOM   480 N NE2 . GLN A 1 59 ? 20.065 6.267  66.290 1.00 17.14  ? 349 GLN E NE2 1 
+ATOM   481 N N   . ARG A 1 60 ? 25.496 8.779  67.842 1.00 16.35  ? 350 ARG E N   1 
+ATOM   482 C CA  . ARG A 1 60 ? 25.694 10.165 68.273 1.00 17.31  ? 350 ARG E CA  1 
+ATOM   483 C C   . ARG A 1 60 ? 26.584 10.947 67.312 1.00 16.40  ? 350 ARG E C   1 
+ATOM   484 O O   . ARG A 1 60 ? 26.370 12.133 67.128 1.00 24.46  ? 350 ARG E O   1 
+ATOM   485 C CB  . ARG A 1 60 ? 26.226 10.245 69.689 1.00 22.37  ? 350 ARG E CB  1 
+ATOM   486 C CG  . ARG A 1 60 ? 26.235 11.655 70.221 1.00 31.64  ? 350 ARG E CG  1 
+ATOM   487 C CD  . ARG A 1 60 ? 26.545 11.683 71.700 1.00 34.62  ? 350 ARG E CD  1 
+ATOM   488 N NE  . ARG A 1 60 ? 27.920 11.298 71.952 1.00 39.47  ? 350 ARG E NE  1 
+ATOM   489 C CZ  . ARG A 1 60 ? 28.457 11.173 73.163 1.00 44.44  ? 350 ARG E CZ  1 
+ATOM   490 N NH1 . ARG A 1 60 ? 27.736 11.402 74.264 1.00 39.58  ? 350 ARG E NH1 1 
+ATOM   491 N NH2 . ARG A 1 60 ? 29.721 10.778 73.277 1.00 47.33  ? 350 ARG E NH2 1 
+ATOM   492 N N   . ASP A 1 61 ? 27.641 10.297 66.798 1.00 23.37  ? 351 ASP E N   1 
+ATOM   493 C CA  . ASP A 1 61 ? 28.581 10.905 65.841 1.00 20.60  ? 351 ASP E CA  1 
+ATOM   494 C C   . ASP A 1 61 ? 27.863 11.305 64.561 1.00 20.38  ? 351 ASP E C   1 
+ATOM   495 O O   . ASP A 1 61 ? 27.991 12.426 64.096 1.00 20.93  ? 351 ASP E O   1 
+ATOM   496 C CB  . ASP A 1 61 ? 29.717 9.924  65.474 1.00 23.58  ? 351 ASP E CB  1 
+ATOM   497 C CG  . ASP A 1 61 ? 30.715 9.683  66.614 1.00 25.18  ? 351 ASP E CG  1 
+ATOM   498 O OD1 . ASP A 1 61 ? 31.076 10.629 67.333 1.00 29.90  ? 351 ASP E OD1 1 
+ATOM   499 O OD2 . ASP A 1 61 ? 31.191 8.547  66.763 1.00 30.14  ? 351 ASP E OD2 1 
+ATOM   500 N N   . ASP A 1 62 ? 27.079 10.370 64.029 1.00 19.51  ? 352 ASP E N   1 
+ATOM   501 C CA  . ASP A 1 62 ? 26.288 10.573 62.817 1.00 16.86  ? 352 ASP E CA  1 
+ATOM   502 C C   . ASP A 1 62 ? 25.304 11.698 63.008 1.00 21.41  ? 352 ASP E C   1 
+ATOM   503 O O   . ASP A 1 62 ? 25.039 12.452 62.076 1.00 24.57  ? 352 ASP E O   1 
+ATOM   504 C CB  . ASP A 1 62 ? 25.516 9.305  62.474 1.00 17.96  ? 352 ASP E CB  1 
+ATOM   505 C CG  . ASP A 1 62 ? 26.425 8.145  62.111 1.00 24.09  ? 352 ASP E CG  1 
+ATOM   506 O OD1 . ASP A 1 62 ? 27.645 8.348  61.923 1.00 28.08  ? 352 ASP E OD1 1 
+ATOM   507 O OD2 . ASP A 1 62 ? 25.914 7.017  62.003 1.00 23.88  ? 352 ASP E OD2 1 
+ATOM   508 N N   . PHE A 1 63 ? 24.699 11.764 64.201 1.00 22.38  ? 353 PHE E N   1 
+ATOM   509 C CA  . PHE A 1 63 ? 23.764 12.832 64.531 1.00 15.78  ? 353 PHE E CA  1 
+ATOM   510 C C   . PHE A 1 63 ? 24.496 14.175 64.488 1.00 17.22  ? 353 PHE E C   1 
+ATOM   511 O O   . PHE A 1 63 ? 24.144 15.038 63.698 1.00 14.33  ? 353 PHE E O   1 
+ATOM   512 C CB  . PHE A 1 63 ? 23.132 12.575 65.913 1.00 7.43   ? 353 PHE E CB  1 
+ATOM   513 C CG  . PHE A 1 63 ? 22.199 13.704 66.398 1.00 13.96  ? 353 PHE E CG  1 
+ATOM   514 C CD1 . PHE A 1 63 ? 20.849 13.735 66.029 1.00 5.64   ? 353 PHE E CD1 1 
+ATOM   515 C CD2 . PHE A 1 63 ? 22.688 14.732 67.247 1.00 16.58  ? 353 PHE E CD2 1 
+ATOM   516 C CE1 . PHE A 1 63 ? 20.013 14.745 66.479 1.00 9.43   ? 353 PHE E CE1 1 
+ATOM   517 C CE2 . PHE A 1 63 ? 21.846 15.769 67.714 1.00 10.43  ? 353 PHE E CE2 1 
+ATOM   518 C CZ  . PHE A 1 63 ? 20.507 15.773 67.327 1.00 8.79   ? 353 PHE E CZ  1 
+ATOM   519 N N   . LEU A 1 64 ? 25.605 14.309 65.203 1.00 26.27  ? 354 LEU E N   1 
+ATOM   520 C CA  . LEU A 1 64 ? 26.307 15.585 65.210 1.00 25.66  ? 354 LEU E CA  1 
+ATOM   521 C C   . LEU A 1 64 ? 26.785 16.022 63.857 1.00 30.18  ? 354 LEU E C   1 
+ATOM   522 O O   . LEU A 1 64 ? 26.718 17.195 63.538 1.00 38.13  ? 354 LEU E O   1 
+ATOM   523 C CB  . LEU A 1 64 ? 27.462 15.592 66.220 1.00 23.08  ? 354 LEU E CB  1 
+ATOM   524 C CG  . LEU A 1 64 ? 27.001 15.558 67.678 1.00 27.68  ? 354 LEU E CG  1 
+ATOM   525 C CD1 . LEU A 1 64 ? 28.178 15.540 68.618 1.00 20.41  ? 354 LEU E CD1 1 
+ATOM   526 C CD2 . LEU A 1 64 ? 26.080 16.753 67.934 1.00 24.95  ? 354 LEU E CD2 1 
+ATOM   527 N N   . ASN A 1 65 ? 27.275 15.075 63.068 1.00 32.69  ? 355 ASN E N   1 
+ATOM   528 C CA  . ASN A 1 65 ? 27.791 15.330 61.719 1.00 28.95  ? 355 ASN E CA  1 
+ATOM   529 C C   . ASN A 1 65 ? 26.749 15.683 60.673 1.00 28.17  ? 355 ASN E C   1 
+ATOM   530 O O   . ASN A 1 65 ? 27.072 16.324 59.681 1.00 33.23  ? 355 ASN E O   1 
+ATOM   531 C CB  . ASN A 1 65 ? 28.615 14.142 61.213 1.00 27.82  ? 355 ASN E CB  1 
+ATOM   532 C CG  . ASN A 1 65 ? 29.847 13.875 62.064 1.00 34.26  ? 355 ASN E CG  1 
+ATOM   533 O OD1 . ASN A 1 65 ? 30.308 14.729 62.823 1.00 40.24  ? 355 ASN E OD1 1 
+ATOM   534 N ND2 . ASN A 1 65 ? 30.401 12.693 61.921 1.00 41.64  ? 355 ASN E ND2 1 
+ATOM   535 N N   . THR A 1 66 ? 25.522 15.207 60.875 1.00 24.80  ? 356 THR E N   1 
+ATOM   536 C CA  . THR A 1 66 ? 24.407 15.418 59.958 1.00 23.06  ? 356 THR E CA  1 
+ATOM   537 C C   . THR A 1 66 ? 23.400 16.507 60.300 1.00 23.91  ? 356 THR E C   1 
+ATOM   538 O O   . THR A 1 66 ? 22.970 17.256 59.445 1.00 35.35  ? 356 THR E O   1 
+ATOM   539 C CB  . THR A 1 66 ? 23.598 14.133 59.879 1.00 27.12  ? 356 THR E CB  1 
+ATOM   540 O OG1 . THR A 1 66 ? 24.484 13.042 59.623 1.00 37.18  ? 356 THR E OG1 1 
+ATOM   541 C CG2 . THR A 1 66 ? 22.551 14.216 58.806 1.00 28.22  ? 356 THR E CG2 1 
+ATOM   542 N N   . VAL A 1 67 ? 22.977 16.565 61.545 1.00 25.19  ? 357 VAL E N   1 
+ATOM   543 C CA  . VAL A 1 67 ? 21.982 17.533 61.911 1.00 24.80  ? 357 VAL E CA  1 
+ATOM   544 C C   . VAL A 1 67 ? 22.602 18.925 62.061 1.00 32.26  ? 357 VAL E C   1 
+ATOM   545 O O   . VAL A 1 67 ? 23.698 19.066 62.595 1.00 28.57  ? 357 VAL E O   1 
+ATOM   546 C CB  . VAL A 1 67 ? 21.302 17.066 63.205 1.00 26.15  ? 357 VAL E CB  1 
+ATOM   547 C CG1 . VAL A 1 67 ? 20.170 17.995 63.591 1.00 29.70  ? 357 VAL E CG1 1 
+ATOM   548 C CG2 . VAL A 1 67 ? 20.772 15.658 63.016 1.00 25.83  ? 357 VAL E CG2 1 
+ATOM   549 N N   . VAL A 1 68 ? 21.900 19.955 61.597 1.00 39.42  ? 358 VAL E N   1 
+ATOM   550 C CA  . VAL A 1 68 ? 22.403 21.326 61.703 1.00 35.14  ? 358 VAL E CA  1 
+ATOM   551 C C   . VAL A 1 68 ? 21.984 21.877 63.060 1.00 32.25  ? 358 VAL E C   1 
+ATOM   552 O O   . VAL A 1 68 ? 20.798 22.115 63.308 1.00 29.83  ? 358 VAL E O   1 
+ATOM   553 C CB  . VAL A 1 68 ? 21.788 22.280 60.623 1.00 39.57  ? 358 VAL E CB  1 
+ATOM   554 C CG1 . VAL A 1 68 ? 22.547 23.613 60.581 1.00 39.67  ? 358 VAL E CG1 1 
+ATOM   555 C CG2 . VAL A 1 68 ? 21.757 21.617 59.246 1.00 46.37  ? 358 VAL E CG2 1 
+ATOM   556 N N   . ILE A 1 69 ? 22.962 22.055 63.940 1.00 30.84  ? 359 ILE E N   1 
+ATOM   557 C CA  . ILE A 1 69 ? 22.722 22.622 65.257 1.00 28.10  ? 359 ILE E CA  1 
+ATOM   558 C C   . ILE A 1 69 ? 23.279 24.054 65.187 1.00 29.09  ? 359 ILE E C   1 
+ATOM   559 O O   . ILE A 1 69 ? 24.499 24.270 65.153 1.00 33.23  ? 359 ILE E O   1 
+ATOM   560 C CB  . ILE A 1 69 ? 23.411 21.798 66.385 1.00 22.12  ? 359 ILE E CB  1 
+ATOM   561 C CG1 . ILE A 1 69 ? 22.841 20.381 66.441 1.00 16.72  ? 359 ILE E CG1 1 
+ATOM   562 C CG2 . ILE A 1 69 ? 23.166 22.441 67.747 1.00 22.37  ? 359 ILE E CG2 1 
+ATOM   563 C CD1 . ILE A 1 69 ? 23.486 19.539 67.494 1.00 20.89  ? 359 ILE E CD1 1 
+ATOM   564 N N   . PRO A 1 70 ? 22.391 25.059 65.227 1.00 23.72  ? 360 PRO E N   1 
+ATOM   565 C CA  . PRO A 1 70 ? 22.801 26.458 65.155 1.00 23.75  ? 360 PRO E CA  1 
+ATOM   566 C C   . PRO A 1 70 ? 23.835 26.898 66.191 1.00 28.28  ? 360 PRO E C   1 
+ATOM   567 O O   . PRO A 1 70 ? 24.063 26.212 67.201 1.00 32.47  ? 360 PRO E O   1 
+ATOM   568 C CB  . PRO A 1 70 ? 21.476 27.199 65.306 1.00 17.37  ? 360 PRO E CB  1 
+ATOM   569 C CG  . PRO A 1 70 ? 20.613 26.245 65.987 1.00 17.73  ? 360 PRO E CG  1 
+ATOM   570 C CD  . PRO A 1 70 ? 20.931 24.972 65.319 1.00 17.46  ? 360 PRO E CD  1 
+ATOM   571 N N   . ASN A 1 71 ? 24.529 27.996 65.897 1.00 31.59  ? 361 ASN E N   1 
+ATOM   572 C CA  . ASN A 1 71 ? 25.551 28.511 66.805 1.00 35.49  ? 361 ASN E CA  1 
+ATOM   573 C C   . ASN A 1 71 ? 24.963 29.084 68.065 1.00 30.15  ? 361 ASN E C   1 
+ATOM   574 O O   . ASN A 1 71 ? 25.691 29.413 68.990 1.00 34.21  ? 361 ASN E O   1 
+ATOM   575 C CB  . ASN A 1 71 ? 26.443 29.541 66.117 1.00 39.85  ? 361 ASN E CB  1 
+ATOM   576 C CG  . ASN A 1 71 ? 27.162 28.963 64.928 1.00 46.82  ? 361 ASN E CG  1 
+ATOM   577 O OD1 . ASN A 1 71 ? 27.328 29.621 63.889 1.00 56.07  ? 361 ASN E OD1 1 
+ATOM   578 N ND2 . ASN A 1 71 ? 27.566 27.703 65.049 1.00 49.19  ? 361 ASN E ND2 1 
+ATOM   579 N N   . THR A 1 72 ? 23.668 29.368 68.028 1.00 32.73  ? 362 THR E N   1 
+ATOM   580 C CA  . THR A 1 72 ? 22.977 29.887 69.196 1.00 32.68  ? 362 THR E CA  1 
+ATOM   581 C C   . THR A 1 72 ? 22.736 28.825 70.287 1.00 36.44  ? 362 THR E C   1 
+ATOM   582 O O   . THR A 1 72 ? 22.385 29.153 71.430 1.00 39.23  ? 362 THR E O   1 
+ATOM   583 C CB  . THR A 1 72 ? 21.669 30.554 68.780 1.00 35.45  ? 362 THR E CB  1 
+ATOM   584 O OG1 . THR A 1 72 ? 21.019 29.772 67.765 1.00 33.07  ? 362 THR E OG1 1 
+ATOM   585 C CG2 . THR A 1 72 ? 21.948 31.937 68.262 1.00 39.40  ? 362 THR E CG2 1 
+ATOM   586 N N   . VAL A 1 73 ? 22.983 27.561 69.940 1.00 33.96  ? 363 VAL E N   1 
+ATOM   587 C CA  . VAL A 1 73 ? 22.786 26.435 70.850 1.00 27.70  ? 363 VAL E CA  1 
+ATOM   588 C C   . VAL A 1 73 ? 24.122 25.795 71.196 1.00 26.96  ? 363 VAL E C   1 
+ATOM   589 O O   . VAL A 1 73 ? 24.957 25.603 70.320 1.00 21.29  ? 363 VAL E O   1 
+ATOM   590 C CB  . VAL A 1 73 ? 21.872 25.362 70.192 1.00 26.20  ? 363 VAL E CB  1 
+ATOM   591 C CG1 . VAL A 1 73 ? 21.667 24.164 71.126 1.00 21.64  ? 363 VAL E CG1 1 
+ATOM   592 C CG2 . VAL A 1 73 ? 20.507 25.979 69.819 1.00 25.13  ? 363 VAL E CG2 1 
+ATOM   593 N N   . SER A 1 74 ? 24.308 25.440 72.463 1.00 19.08  ? 364 SER E N   1 
+ATOM   594 C CA  . SER A 1 74 ? 25.530 24.797 72.914 1.00 18.85  ? 364 SER E CA  1 
+ATOM   595 C C   . SER A 1 74 ? 25.286 23.297 73.087 1.00 20.74  ? 364 SER E C   1 
+ATOM   596 O O   . SER A 1 74 ? 24.280 22.869 73.671 1.00 26.18  ? 364 SER E O   1 
+ATOM   597 C CB  . SER A 1 74 ? 25.982 25.406 74.229 1.00 24.46  ? 364 SER E CB  1 
+ATOM   598 O OG  . SER A 1 74 ? 26.103 26.803 74.066 1.00 43.71  ? 364 SER E OG  1 
+ATOM   599 N N   . VAL A 1 75 ? 26.225 22.507 72.591 1.00 12.81  ? 365 VAL E N   1 
+ATOM   600 C CA  . VAL A 1 75 ? 26.117 21.067 72.644 1.00 11.90  ? 365 VAL E CA  1 
+ATOM   601 C C   . VAL A 1 75 ? 27.120 20.494 73.607 1.00 11.38  ? 365 VAL E C   1 
+ATOM   602 O O   . VAL A 1 75 ? 28.283 20.873 73.578 1.00 15.87  ? 365 VAL E O   1 
+ATOM   603 C CB  . VAL A 1 75 ? 26.470 20.478 71.285 1.00 12.68  ? 365 VAL E CB  1 
+ATOM   604 C CG1 . VAL A 1 75 ? 26.348 18.967 71.299 1.00 10.61  ? 365 VAL E CG1 1 
+ATOM   605 C CG2 . VAL A 1 75 ? 25.630 21.118 70.222 1.00 14.99  ? 365 VAL E CG2 1 
+ATOM   606 N N   . SER A 1 76 ? 26.661 19.641 74.513 1.00 14.56  ? 366 SER E N   1 
+ATOM   607 C CA  . SER A 1 76 ? 27.574 18.960 75.421 1.00 13.01  ? 366 SER E CA  1 
+ATOM   608 C C   . SER A 1 76 ? 27.204 17.482 75.417 1.00 12.83  ? 366 SER E C   1 
+ATOM   609 O O   . SER A 1 76 ? 26.054 17.126 75.221 1.00 16.24  ? 366 SER E O   1 
+ATOM   610 C CB  . SER A 1 76 ? 27.625 19.580 76.811 1.00 5.82   ? 366 SER E CB  1 
+ATOM   611 O OG  . SER A 1 76 ? 26.359 19.686 77.404 1.00 18.25  ? 366 SER E OG  1 
+ATOM   612 N N   . THR A 1 77 ? 28.187 16.623 75.603 1.00 15.25  ? 367 THR E N   1 
+ATOM   613 C CA  . THR A 1 77 ? 27.965 15.196 75.564 1.00 14.08  ? 367 THR E CA  1 
+ATOM   614 C C   . THR A 1 77 ? 28.145 14.548 76.934 1.00 15.94  ? 367 THR E C   1 
+ATOM   615 O O   . THR A 1 77 ? 28.734 15.125 77.838 1.00 18.16  ? 367 THR E O   1 
+ATOM   616 C CB  . THR A 1 77 ? 28.917 14.536 74.521 1.00 23.30  ? 367 THR E CB  1 
+ATOM   617 O OG1 . THR A 1 77 ? 30.277 14.889 74.806 1.00 28.26  ? 367 THR E OG1 1 
+ATOM   618 C CG2 . THR A 1 77 ? 28.591 14.983 73.105 1.00 19.48  ? 367 THR E CG2 1 
+ATOM   619 N N   . GLY A 1 78 ? 27.642 13.334 77.092 1.00 12.89  ? 368 GLY E N   1 
+ATOM   620 C CA  . GLY A 1 78 ? 27.782 12.671 78.368 1.00 8.36   ? 368 GLY E CA  1 
+ATOM   621 C C   . GLY A 1 78 ? 27.179 11.304 78.252 1.00 15.99  ? 368 GLY E C   1 
+ATOM   622 O O   . GLY A 1 78 ? 26.797 10.880 77.142 1.00 21.96  ? 368 GLY E O   1 
+ATOM   623 N N   . TYR A 1 79 ? 27.179 10.558 79.358 1.00 19.81  ? 369 TYR E N   1 
+ATOM   624 C CA  . TYR A 1 79 ? 26.574 9.233  79.344 1.00 22.23  ? 369 TYR E CA  1 
+ATOM   625 C C   . TYR A 1 79 ? 25.848 8.959  80.612 1.00 19.43  ? 369 TYR E C   1 
+ATOM   626 O O   . TYR A 1 79 ? 26.155 9.533  81.653 1.00 27.49  ? 369 TYR E O   1 
+ATOM   627 C CB  . TYR A 1 79 ? 27.618 8.124  79.127 1.00 36.70  ? 369 TYR E CB  1 
+ATOM   628 C CG  . TYR A 1 79 ? 28.438 7.704  80.349 1.00 50.62  ? 369 TYR E CG  1 
+ATOM   629 C CD1 . TYR A 1 79 ? 27.836 7.135  81.480 1.00 54.28  ? 369 TYR E CD1 1 
+ATOM   630 C CD2 . TYR A 1 79 ? 29.822 7.780  80.336 1.00 61.05  ? 369 TYR E CD2 1 
+ATOM   631 C CE1 . TYR A 1 79 ? 28.587 6.668  82.548 1.00 56.09  ? 369 TYR E CE1 1 
+ATOM   632 C CE2 . TYR A 1 79 ? 30.575 7.292  81.400 1.00 63.16  ? 369 TYR E CE2 1 
+ATOM   633 C CZ  . TYR A 1 79 ? 29.960 6.750  82.494 1.00 61.09  ? 369 TYR E CZ  1 
+ATOM   634 O OH  . TYR A 1 79 ? 30.742 6.295  83.533 1.00 68.50  ? 369 TYR E OH  1 
+ATOM   635 N N   . MET A 1 80 ? 24.939 8.000  80.529 1.00 13.17  ? 370 MET E N   1 
+ATOM   636 C CA  . MET A 1 80 ? 24.201 7.545  81.684 1.00 15.39  ? 370 MET E CA  1 
+ATOM   637 C C   . MET A 1 80 ? 24.481 6.070  81.764 1.00 18.56  ? 370 MET E C   1 
+ATOM   638 O O   . MET A 1 80 ? 24.526 5.380  80.753 1.00 18.25  ? 370 MET E O   1 
+ATOM   639 C CB  . MET A 1 80 ? 22.705 7.753  81.486 1.00 18.29  ? 370 MET E CB  1 
+ATOM   640 C CG  . MET A 1 80 ? 22.268 9.179  81.505 1.00 15.54  ? 370 MET E CG  1 
+ATOM   641 S SD  . MET A 1 80 ? 22.430 9.818  83.124 1.00 21.90  ? 370 MET E SD  1 
+ATOM   642 C CE  . MET A 1 80 ? 21.347 8.752  83.933 1.00 21.06  ? 370 MET E CE  1 
+ATOM   643 N N   . THR A 1 81 ? 24.697 5.595  82.975 1.00 23.86  ? 371 THR E N   1 
+ATOM   644 C CA  . THR A 1 81 ? 24.914 4.188  83.211 1.00 21.48  ? 371 THR E CA  1 
+ATOM   645 C C   . THR A 1 81 ? 23.526 3.550  83.175 1.00 24.65  ? 371 THR E C   1 
+ATOM   646 O O   . THR A 1 81 ? 22.531 4.139  83.646 1.00 20.76  ? 371 THR E O   1 
+ATOM   647 C CB  . THR A 1 81 ? 25.592 4.000  84.567 1.00 15.91  ? 371 THR E CB  1 
+ATOM   648 O OG1 . THR A 1 81 ? 26.895 4.605  84.501 1.00 17.07  ? 371 THR E OG1 1 
+ATOM   649 C CG2 . THR A 1 81 ? 25.709 2.550  84.959 1.00 7.00   ? 371 THR E CG2 1 
+ATOM   650 N N   . ILE A 1 82 ? 23.447 2.403  82.514 1.00 30.92  ? 372 ILE E N   1 
+ATOM   651 C CA  . ILE A 1 82 ? 22.212 1.657  82.398 1.00 34.91  ? 372 ILE E CA  1 
+ATOM   652 C C   . ILE A 1 82 ? 21.991 0.863  83.686 1.00 33.38  ? 372 ILE E C   1 
+ATOM   653 O O   . ILE A 1 82 ? 20.844 0.891  84.174 1.00 35.20  ? 372 ILE E O   1 
+ATOM   654 C CB  . ILE A 1 82 ? 22.233 0.696  81.203 1.00 32.61  ? 372 ILE E CB  1 
+ATOM   655 C CG1 . ILE A 1 82 ? 22.490 1.464  79.911 1.00 36.11  ? 372 ILE E CG1 1 
+ATOM   656 C CG2 . ILE A 1 82 ? 20.865 0.080  81.034 1.00 38.67  ? 372 ILE E CG2 1 
+ATOM   657 C CD1 . ILE A 1 82 ? 22.695 0.579  78.709 1.00 39.48  ? 372 ILE E CD1 1 
+ATOM   658 O OXT . ILE A 1 82 ? 22.960 0.258  84.211 1.00 31.75  ? 372 ILE E OXT 1 
+HETATM 659 S S   . SO4 B 2 .  ? 8.082  21.623 75.689 1.00 38.66  ? 1   SO4 E S   1 
+HETATM 660 O O1  . SO4 B 2 .  ? 7.927  20.196 75.427 1.00 36.18  ? 1   SO4 E O1  1 
+HETATM 661 O O2  . SO4 B 2 .  ? 7.675  22.436 74.562 1.00 41.62  ? 1   SO4 E O2  1 
+HETATM 662 O O3  . SO4 B 2 .  ? 9.476  21.880 75.938 1.00 46.97  ? 1   SO4 E O3  1 
+HETATM 663 O O4  . SO4 B 2 .  ? 7.269  22.000 76.841 1.00 49.11  ? 1   SO4 E O4  1 
+HETATM 664 S S   . SO4 C 2 .  ? 19.803 15.042 81.509 1.00 73.42  ? 2   SO4 E S   1 
+HETATM 665 O O1  . SO4 C 2 .  ? 20.434 14.490 80.305 1.00 73.42  ? 2   SO4 E O1  1 
+HETATM 666 O O2  . SO4 C 2 .  ? 20.691 14.754 82.647 1.00 73.42  ? 2   SO4 E O2  1 
+HETATM 667 O O3  . SO4 C 2 .  ? 18.507 14.438 81.719 1.00 73.42  ? 2   SO4 E O3  1 
+HETATM 668 O O4  . SO4 C 2 .  ? 19.709 16.492 81.352 1.00 73.42  ? 2   SO4 E O4  1 
+HETATM 669 O O   . HOH D 3 .  ? 25.150 21.837 76.465 1.00 34.78  ? 3   HOH E O   1 
+HETATM 670 O O   . HOH D 3 .  ? 8.859  29.061 74.219 1.00 25.91  ? 4   HOH E O   1 
+HETATM 671 O O   . HOH D 3 .  ? 14.424 29.706 80.596 1.00 44.25  ? 5   HOH E O   1 
+HETATM 672 O O   . HOH D 3 .  ? 24.221 23.608 81.987 1.00 34.10  ? 6   HOH E O   1 
+HETATM 673 O O   . HOH D 3 .  ? 26.913 1.678  66.519 1.00 35.98  ? 7   HOH E O   1 
+HETATM 674 O O   . HOH D 3 .  ? 8.404  19.234 69.106 1.00 51.00  ? 8   HOH E O   1 
+HETATM 675 O O   . HOH D 3 .  ? 20.311 30.199 72.091 1.00 47.73  ? 9   HOH E O   1 
+HETATM 676 O O   . HOH D 3 .  ? 12.502 27.857 87.896 1.00 63.63  ? 10  HOH E O   1 
+HETATM 677 O O   . HOH D 3 .  ? 14.113 8.948  66.990 1.00 44.16  ? 11  HOH E O   1 
+HETATM 678 O O   . HOH D 3 .  ? 26.746 24.299 67.800 1.00 31.56  ? 12  HOH E O   1 
+HETATM 679 O O   . HOH D 3 .  ? 11.616 11.198 68.537 1.00 46.75  ? 13  HOH E O   1 
+HETATM 680 O O   . HOH D 3 .  ? 8.298  10.412 64.065 1.00 62.98  ? 14  HOH E O   1 
+HETATM 681 O O   . HOH D 3 .  ? 6.429  23.990 70.948 1.00 33.00  ? 15  HOH E O   1 
+HETATM 682 O O   . HOH D 3 .  ? 28.547 23.378 70.914 1.00 37.39  ? 16  HOH E O   1 
+HETATM 683 O O   . HOH D 3 .  ? 16.329 26.165 65.606 1.00 35.75  ? 17  HOH E O   1 
+HETATM 684 O O   . HOH D 3 .  ? 13.397 34.422 93.367 1.00 54.20  ? 18  HOH E O   1 
+HETATM 685 O O   . HOH D 3 .  ? 26.218 2.518  73.779 1.00 52.60  ? 19  HOH E O   1 
+HETATM 686 O O   . HOH D 3 .  ? 17.929 7.826  83.063 1.00 32.81  ? 20  HOH E O   1 
+HETATM 687 O O   . HOH D 3 .  ? 24.570 19.271 82.404 1.00 25.30  ? 21  HOH E O   1 
+HETATM 688 O O   . HOH D 3 .  ? 9.495  25.604 85.292 1.00 44.52  ? 22  HOH E O   1 
+HETATM 689 O O   . HOH D 3 .  ? 20.067 33.014 71.073 1.00 26.71  ? 23  HOH E O   1 
+HETATM 690 O O   . HOH D 3 .  ? 25.018 25.203 84.372 1.00 49.61  ? 24  HOH E O   1 
+HETATM 691 O O   . HOH D 3 .  ? 8.624  16.605 66.428 1.00 39.06  ? 25  HOH E O   1 
+HETATM 692 O O   . HOH D 3 .  ? 34.519 6.517  69.054 1.00 66.02  ? 26  HOH E O   1 
+HETATM 693 O O   . HOH D 3 .  ? 17.496 2.948  86.690 1.00 46.04  ? 27  HOH E O   1 
+HETATM 694 O O   . HOH D 3 .  ? 23.828 28.810 76.647 1.00 56.64  ? 28  HOH E O   1 
+HETATM 695 O O   . HOH D 3 .  ? 10.998 5.654  70.881 1.00 66.45  ? 29  HOH E O   1 
+HETATM 696 O O   . HOH D 3 .  ? 27.875 6.981  86.649 1.00 19.05  ? 30  HOH E O   1 
+HETATM 697 O O   . HOH D 3 .  ? 11.391 10.953 72.409 1.00 18.53  ? 31  HOH E O   1 
+HETATM 698 O O   . HOH D 3 .  ? 28.457 6.961  76.169 1.00 20.80  ? 32  HOH E O   1 
+HETATM 699 O O   . HOH D 3 .  ? 12.071 34.071 73.353 1.00 42.42  ? 33  HOH E O   1 
+HETATM 700 O O   . HOH D 3 .  ? 33.244 12.522 72.681 1.00 43.45  ? 34  HOH E O   1 
+HETATM 701 O O   . HOH D 3 .  ? 3.873  31.212 73.916 1.00 53.26  ? 35  HOH E O   1 
+HETATM 702 O O   . HOH D 3 .  ? 14.853 38.178 89.340 1.00 86.65  ? 36  HOH E O   1 
+HETATM 703 O O   . HOH D 3 .  ? 14.514 1.773  67.286 1.00 60.90  ? 37  HOH E O   1 
+HETATM 704 O O   . HOH D 3 .  ? 25.262 -0.952 83.435 1.00 42.41  ? 38  HOH E O   1 
+HETATM 705 O O   . HOH D 3 .  ? 23.150 -2.882 80.717 1.00 45.13  ? 39  HOH E O   1 
+HETATM 706 O O   . HOH D 3 .  ? 19.918 5.288  79.944 1.00 59.25  ? 40  HOH E O   1 
+HETATM 707 O O   . HOH D 3 .  ? 20.221 5.029  82.406 1.00 20.40  ? 41  HOH E O   1 
+HETATM 708 O O   . HOH D 3 .  ? 24.791 28.403 80.541 1.00 48.58  ? 42  HOH E O   1 
+HETATM 709 O O   . HOH D 3 .  ? 25.785 33.582 68.931 1.00 55.04  ? 43  HOH E O   1 
+HETATM 710 O O   . HOH D 3 .  ? 13.680 29.918 83.460 1.00 38.38  ? 44  HOH E O   1 
+HETATM 711 O O   . HOH D 3 .  ? 15.622 34.902 90.137 1.00 61.76  ? 45  HOH E O   1 
+HETATM 712 O O   . HOH D 3 .  ? 10.883 14.403 66.048 1.00 38.96  ? 46  HOH E O   1 
+HETATM 713 O O   . HOH D 3 .  ? 10.085 14.933 69.242 1.00 40.28  ? 47  HOH E O   1 
+HETATM 714 O O   . HOH D 3 .  ? 7.882  12.373 60.561 1.00 62.92  ? 48  HOH E O   1 
+HETATM 715 O O   . HOH D 3 .  ? 7.823  17.723 74.222 1.00 60.05  ? 49  HOH E O   1 
+HETATM 716 O O   . HOH D 3 .  ? 12.000 30.899 67.392 1.00 46.62  ? 50  HOH E O   1 
+HETATM 717 O O   . HOH D 3 .  ? 29.854 11.655 70.070 1.00 56.65  ? 51  HOH E O   1 
+HETATM 718 O O   . HOH D 3 .  ? 34.729 11.821 69.053 1.00 53.75  ? 52  HOH E O   1 
+HETATM 719 O O   . HOH D 3 .  ? 28.225 0.299  77.626 1.00 56.30  ? 53  HOH E O   1 
+HETATM 720 O O   . HOH D 3 .  ? 28.759 -4.210 81.116 1.00 61.90  ? 54  HOH E O   1 
+HETATM 721 O O   . HOH D 3 .  ? 24.222 1.159  75.804 1.00 46.41  ? 55  HOH E O   1 
+HETATM 722 O O   . HOH D 3 .  ? 17.761 33.085 66.448 1.00 53.02  ? 56  HOH E O   1 
+HETATM 723 O O   . HOH D 3 .  ? 6.478  17.665 68.967 1.00 65.14  ? 57  HOH E O   1 
+HETATM 724 O O   . HOH D 3 .  ? 6.212  15.446 61.993 1.00 30.74  ? 58  HOH E O   1 
+HETATM 725 O O   . HOH D 3 .  ? 18.658 0.568  71.943 1.00 37.57  ? 59  HOH E O   1 
+HETATM 726 O O   . HOH D 3 .  ? 31.455 13.391 58.042 1.00 41.50  ? 60  HOH E O   1 
+HETATM 727 O O   . HOH D 3 .  ? 29.575 10.382 61.521 1.00 40.17  ? 61  HOH E O   1 
+HETATM 728 O O   . HOH D 3 .  ? 33.163 11.959 64.620 1.00 65.67  ? 62  HOH E O   1 
+HETATM 729 O O   . HOH D 3 .  ? 37.062 8.309  57.728 1.00 63.86  ? 63  HOH E O   1 
+HETATM 730 O O   . HOH D 3 .  ? 24.043 29.396 62.472 1.00 35.45  ? 64  HOH E O   1 
+HETATM 731 O O   . HOH D 3 .  ? 22.627 4.196  86.502 1.00 23.27  ? 65  HOH E O   1 
+HETATM 732 O O   . HOH D 3 .  ? 25.115 25.455 61.828 1.00 63.27  ? 66  HOH E O   1 
+HETATM 733 O O   . HOH D 3 .  ? 8.769  36.271 82.931 1.00 58.78  ? 67  HOH E O   1 
+HETATM 734 O O   . HOH D 3 .  ? 6.407  21.524 80.921 1.00 67.43  ? 68  HOH E O   1 
+HETATM 735 O O   . HOH D 3 .  ? 10.898 22.069 82.586 1.00 51.69  ? 69  HOH E O   1 
+HETATM 736 O O   . HOH D 3 .  ? 16.141 -0.766 82.663 1.00 71.44  ? 70  HOH E O   1 
+HETATM 737 O O   . HOH D 3 .  ? 18.961 -1.276 88.938 1.00 49.16  ? 71  HOH E O   1 
+HETATM 738 O O   . HOH D 3 .  ? 27.348 -1.052 85.999 1.00 67.61  ? 72  HOH E O   1 
+HETATM 739 O O   . HOH D 3 .  ? 25.557 19.221 64.223 1.00 47.45  ? 73  HOH E O   1 
+HETATM 740 O O   . HOH D 3 .  ? 34.157 7.454  83.325 1.00 54.92  ? 74  HOH E O   1 
+HETATM 741 O O   . HOH D 3 .  ? 32.224 0.192  84.129 1.00 50.96  ? 75  HOH E O   1 
+HETATM 742 O O   . HOH D 3 .  ? 30.184 1.446  79.387 1.00 35.95  ? 76  HOH E O   1 
+# 
+loop_
+_pdbx_poly_seq_scheme.asym_id 
+_pdbx_poly_seq_scheme.entity_id 
+_pdbx_poly_seq_scheme.seq_id 
+_pdbx_poly_seq_scheme.mon_id 
+_pdbx_poly_seq_scheme.ndb_seq_num 
+_pdbx_poly_seq_scheme.pdb_seq_num 
+_pdbx_poly_seq_scheme.auth_seq_num 
+_pdbx_poly_seq_scheme.pdb_mon_id 
+_pdbx_poly_seq_scheme.auth_mon_id 
+_pdbx_poly_seq_scheme.pdb_strand_id 
+_pdbx_poly_seq_scheme.pdb_ins_code 
+_pdbx_poly_seq_scheme.hetero 
+A 1 1  ALA 1  291 291 ALA ALA E . n 
+A 1 2  THR 2  292 292 THR THR E . n 
+A 1 3  THR 3  293 293 THR THR E . n 
+A 1 4  PRO 4  294 294 PRO PRO E . n 
+A 1 5  ILE 5  295 295 ILE ILE E . n 
+A 1 6  ILE 6  296 296 ILE ILE E . n 
+A 1 7  HIS 7  297 297 HIS HIS E . n 
+A 1 8  LEU 8  298 298 LEU LEU E . n 
+A 1 9  LYS 9  299 299 LYS LYS E . n 
+A 1 10 GLY 10 300 300 GLY GLY E . n 
+A 1 11 ASP 11 301 301 ASP ASP E . n 
+A 1 12 ALA 12 302 302 ALA ALA E . n 
+A 1 13 ASN 13 303 303 ASN ASN E . n 
+A 1 14 ILE 14 304 304 ILE ILE E . n 
+A 1 15 LEU 15 305 305 LEU LEU E . n 
+A 1 16 LYS 16 306 306 LYS LYS E . n 
+A 1 17 CYS 17 307 307 CYS CYS E . n 
+A 1 18 LEU 18 308 308 LEU LEU E . n 
+A 1 19 ARG 19 309 309 ARG ARG E . n 
+A 1 20 TYR 20 310 310 TYR TYR E . n 
+A 1 21 ARG 21 311 311 ARG ARG E . n 
+A 1 22 LEU 22 312 312 LEU LEU E . n 
+A 1 23 SER 23 313 313 SER SER E . n 
+A 1 24 LYS 24 314 314 LYS LYS E . n 
+A 1 25 TYR 25 315 315 TYR TYR E . n 
+A 1 26 LYS 26 316 316 LYS LYS E . n 
+A 1 27 GLN 27 317 317 GLN GLN E . n 
+A 1 28 LEU 28 318 318 LEU LEU E . n 
+A 1 29 TYR 29 319 319 TYR TYR E . n 
+A 1 30 GLU 30 320 320 GLU GLU E . n 
+A 1 31 GLN 31 321 321 GLN GLN E . n 
+A 1 32 VAL 32 322 322 VAL VAL E . n 
+A 1 33 SER 33 323 323 SER SER E . n 
+A 1 34 SER 34 324 324 SER SER E . n 
+A 1 35 THR 35 325 325 THR THR E . n 
+A 1 36 TRP 36 326 326 TRP TRP E . n 
+A 1 37 HIS 37 327 327 HIS HIS E . n 
+A 1 38 TRP 38 328 328 TRP TRP E . n 
+A 1 39 THR 39 329 329 THR THR E . n 
+A 1 40 CYS 40 330 330 CYS CYS E . n 
+A 1 41 THR 41 331 331 THR THR E . n 
+A 1 42 ASP 42 332 332 ASP ASP E . n 
+A 1 43 GLY 43 333 333 GLY GLY E . n 
+A 1 44 LYS 44 334 334 LYS LYS E . n 
+A 1 45 HIS 45 335 335 HIS HIS E . n 
+A 1 46 LYS 46 336 336 LYS LYS E . n 
+A 1 47 ASN 47 337 337 ASN ASN E . n 
+A 1 48 ALA 48 338 338 ALA ALA E . n 
+A 1 49 ILE 49 339 339 ILE ILE E . n 
+A 1 50 VAL 50 340 340 VAL VAL E . n 
+A 1 51 THR 51 341 341 THR THR E . n 
+A 1 52 LEU 52 342 342 LEU LEU E . n 
+A 1 53 THR 53 343 343 THR THR E . n 
+A 1 54 TYR 54 344 344 TYR TYR E . n 
+A 1 55 ILE 55 345 345 ILE ILE E . n 
+A 1 56 SER 56 346 346 SER SER E . n 
+A 1 57 THR 57 347 347 THR THR E . n 
+A 1 58 SER 58 348 348 SER SER E . n 
+A 1 59 GLN 59 349 349 GLN GLN E . n 
+A 1 60 ARG 60 350 350 ARG ARG E . n 
+A 1 61 ASP 61 351 351 ASP ASP E . n 
+A 1 62 ASP 62 352 352 ASP ASP E . n 
+A 1 63 PHE 63 353 353 PHE PHE E . n 
+A 1 64 LEU 64 354 354 LEU LEU E . n 
+A 1 65 ASN 65 355 355 ASN ASN E . n 
+A 1 66 THR 66 356 356 THR THR E . n 
+A 1 67 VAL 67 357 357 VAL VAL E . n 
+A 1 68 VAL 68 358 358 VAL VAL E . n 
+A 1 69 ILE 69 359 359 ILE ILE E . n 
+A 1 70 PRO 70 360 360 PRO PRO E . n 
+A 1 71 ASN 71 361 361 ASN ASN E . n 
+A 1 72 THR 72 362 362 THR THR E . n 
+A 1 73 VAL 73 363 363 VAL VAL E . n 
+A 1 74 SER 74 364 364 SER SER E . n 
+A 1 75 VAL 75 365 365 VAL VAL E . n 
+A 1 76 SER 76 366 366 SER SER E . n 
+A 1 77 THR 77 367 367 THR THR E . n 
+A 1 78 GLY 78 368 368 GLY GLY E . n 
+A 1 79 TYR 79 369 369 TYR TYR E . n 
+A 1 80 MET 80 370 370 MET MET E . n 
+A 1 81 THR 81 371 371 THR THR E . n 
+A 1 82 ILE 82 372 372 ILE ILE E . n 
+# 
+loop_
+_pdbx_nonpoly_scheme.asym_id 
+_pdbx_nonpoly_scheme.entity_id 
+_pdbx_nonpoly_scheme.mon_id 
+_pdbx_nonpoly_scheme.ndb_seq_num 
+_pdbx_nonpoly_scheme.pdb_seq_num 
+_pdbx_nonpoly_scheme.auth_seq_num 
+_pdbx_nonpoly_scheme.pdb_mon_id 
+_pdbx_nonpoly_scheme.auth_mon_id 
+_pdbx_nonpoly_scheme.pdb_strand_id 
+_pdbx_nonpoly_scheme.pdb_ins_code 
+B 2 SO4 1  1  1  SO4 SO4 E . 
+C 2 SO4 1  2  2  SO4 SO4 E . 
+D 3 HOH 1  3  3  HOH HOH E . 
+D 3 HOH 2  4  4  HOH HOH E . 
+D 3 HOH 3  5  5  HOH HOH E . 
+D 3 HOH 4  6  6  HOH HOH E . 
+D 3 HOH 5  7  7  HOH HOH E . 
+D 3 HOH 6  8  8  HOH HOH E . 
+D 3 HOH 7  9  9  HOH HOH E . 
+D 3 HOH 8  10 10 HOH HOH E . 
+D 3 HOH 9  11 11 HOH HOH E . 
+D 3 HOH 10 12 12 HOH HOH E . 
+D 3 HOH 11 13 13 HOH HOH E . 
+D 3 HOH 12 14 14 HOH HOH E . 
+D 3 HOH 13 15 15 HOH HOH E . 
+D 3 HOH 14 16 16 HOH HOH E . 
+D 3 HOH 15 17 17 HOH HOH E . 
+D 3 HOH 16 18 18 HOH HOH E . 
+D 3 HOH 17 19 19 HOH HOH E . 
+D 3 HOH 18 20 20 HOH HOH E . 
+D 3 HOH 19 21 21 HOH HOH E . 
+D 3 HOH 20 22 22 HOH HOH E . 
+D 3 HOH 21 23 23 HOH HOH E . 
+D 3 HOH 22 24 24 HOH HOH E . 
+D 3 HOH 23 25 25 HOH HOH E . 
+D 3 HOH 24 26 26 HOH HOH E . 
+D 3 HOH 25 27 27 HOH HOH E . 
+D 3 HOH 26 28 28 HOH HOH E . 
+D 3 HOH 27 29 29 HOH HOH E . 
+D 3 HOH 28 30 30 HOH HOH E . 
+D 3 HOH 29 31 31 HOH HOH E . 
+D 3 HOH 30 32 32 HOH HOH E . 
+D 3 HOH 31 33 33 HOH HOH E . 
+D 3 HOH 32 34 34 HOH HOH E . 
+D 3 HOH 33 35 35 HOH HOH E . 
+D 3 HOH 34 36 36 HOH HOH E . 
+D 3 HOH 35 37 37 HOH HOH E . 
+D 3 HOH 36 38 38 HOH HOH E . 
+D 3 HOH 37 39 39 HOH HOH E . 
+D 3 HOH 38 40 40 HOH HOH E . 
+D 3 HOH 39 41 41 HOH HOH E . 
+D 3 HOH 40 42 42 HOH HOH E . 
+D 3 HOH 41 43 43 HOH HOH E . 
+D 3 HOH 42 44 44 HOH HOH E . 
+D 3 HOH 43 45 45 HOH HOH E . 
+D 3 HOH 44 46 46 HOH HOH E . 
+D 3 HOH 45 47 47 HOH HOH E . 
+D 3 HOH 46 48 48 HOH HOH E . 
+D 3 HOH 47 49 49 HOH HOH E . 
+D 3 HOH 48 50 50 HOH HOH E . 
+D 3 HOH 49 51 51 HOH HOH E . 
+D 3 HOH 50 52 52 HOH HOH E . 
+D 3 HOH 51 53 53 HOH HOH E . 
+D 3 HOH 52 54 54 HOH HOH E . 
+D 3 HOH 53 55 55 HOH HOH E . 
+D 3 HOH 54 56 56 HOH HOH E . 
+D 3 HOH 55 57 57 HOH HOH E . 
+D 3 HOH 56 58 58 HOH HOH E . 
+D 3 HOH 57 59 59 HOH HOH E . 
+D 3 HOH 58 60 60 HOH HOH E . 
+D 3 HOH 59 61 61 HOH HOH E . 
+D 3 HOH 60 62 62 HOH HOH E . 
+D 3 HOH 61 63 63 HOH HOH E . 
+D 3 HOH 62 64 64 HOH HOH E . 
+D 3 HOH 63 65 65 HOH HOH E . 
+D 3 HOH 64 66 66 HOH HOH E . 
+D 3 HOH 65 67 67 HOH HOH E . 
+D 3 HOH 66 68 68 HOH HOH E . 
+D 3 HOH 67 69 69 HOH HOH E . 
+D 3 HOH 68 70 70 HOH HOH E . 
+D 3 HOH 69 71 71 HOH HOH E . 
+D 3 HOH 70 72 72 HOH HOH E . 
+D 3 HOH 71 73 73 HOH HOH E . 
+D 3 HOH 72 74 74 HOH HOH E . 
+D 3 HOH 73 75 75 HOH HOH E . 
+D 3 HOH 74 76 76 HOH HOH E . 
+# 
+_pdbx_struct_assembly.id                   1 
+_pdbx_struct_assembly.details              author_and_software_defined_assembly 
+_pdbx_struct_assembly.method_details       PISA,PQS 
+_pdbx_struct_assembly.oligomeric_details   dimeric 
+_pdbx_struct_assembly.oligomeric_count     2 
+# 
+_pdbx_struct_assembly_gen.assembly_id       1 
+_pdbx_struct_assembly_gen.oper_expression   1,2 
+_pdbx_struct_assembly_gen.asym_id_list      A,B,C,D 
+# 
+loop_
+_pdbx_struct_assembly_prop.biol_id 
+_pdbx_struct_assembly_prop.type 
+_pdbx_struct_assembly_prop.value 
+_pdbx_struct_assembly_prop.details 
+1 'ABSA (A^2)' 2650 ? 
+1 MORE         -87  ? 
+1 'SSA (A^2)'  8630 ? 
+# 
+loop_
+_pdbx_struct_oper_list.id 
+_pdbx_struct_oper_list.type 
+_pdbx_struct_oper_list.name 
+_pdbx_struct_oper_list.symmetry_operation 
+_pdbx_struct_oper_list.matrix[1][1] 
+_pdbx_struct_oper_list.matrix[1][2] 
+_pdbx_struct_oper_list.matrix[1][3] 
+_pdbx_struct_oper_list.vector[1] 
+_pdbx_struct_oper_list.matrix[2][1] 
+_pdbx_struct_oper_list.matrix[2][2] 
+_pdbx_struct_oper_list.matrix[2][3] 
+_pdbx_struct_oper_list.vector[2] 
+_pdbx_struct_oper_list.matrix[3][1] 
+_pdbx_struct_oper_list.matrix[3][2] 
+_pdbx_struct_oper_list.matrix[3][3] 
+_pdbx_struct_oper_list.vector[3] 
+1 'identity operation'         1_555  x,y,z            1.0000000000 0.0000000000  0.0000000000 0.0000000000  0.0000000000  
+1.0000000000  0.0000000000 0.0000000000  0.0000000000 0.0000000000 1.0000000000  0.0000000000   
+2 'crystal symmetry operation' 10_665 -y+1,-x+1,-z+5/6 0.5000000000 -0.8660254038 0.0000000000 22.9450000000 -0.8660254038 
+-0.5000000000 0.0000000000 39.7419057797 0.0000000000 0.0000000000 -1.0000000000 163.0300000000 
+# 
+_pdbx_struct_special_symmetry.id              1 
+_pdbx_struct_special_symmetry.PDB_model_num   1 
+_pdbx_struct_special_symmetry.auth_asym_id    E 
+_pdbx_struct_special_symmetry.auth_comp_id    SO4 
+_pdbx_struct_special_symmetry.auth_seq_id     2 
+_pdbx_struct_special_symmetry.PDB_ins_code    ? 
+_pdbx_struct_special_symmetry.label_asym_id   C 
+_pdbx_struct_special_symmetry.label_comp_id   SO4 
+_pdbx_struct_special_symmetry.label_seq_id    . 
+# 
+loop_
+_pdbx_audit_revision_history.ordinal 
+_pdbx_audit_revision_history.data_content_type 
+_pdbx_audit_revision_history.major_revision 
+_pdbx_audit_revision_history.minor_revision 
+_pdbx_audit_revision_history.revision_date 
+1 'Structure model' 1 0 1999-04-27 
+2 'Structure model' 1 1 2008-03-24 
+3 'Structure model' 1 2 2011-07-13 
+# 
+_pdbx_audit_revision_details.ordinal             1 
+_pdbx_audit_revision_details.revision_ordinal    1 
+_pdbx_audit_revision_details.data_content_type   'Structure model' 
+_pdbx_audit_revision_details.provider            repository 
+_pdbx_audit_revision_details.type                'Initial release' 
+_pdbx_audit_revision_details.description         ? 
+# 
+loop_
+_pdbx_audit_revision_group.ordinal 
+_pdbx_audit_revision_group.revision_ordinal 
+_pdbx_audit_revision_group.data_content_type 
+_pdbx_audit_revision_group.group 
+1 2 'Structure model' 'Version format compliance' 
+2 3 'Structure model' 'Derived calculations'      
+3 3 'Structure model' 'Version format compliance' 
+# 
+loop_
+_software.name 
+_software.classification 
+_software.version 
+_software.citation_id 
+_software.pdbx_ordinal 
+X-PLOR    'model building' 3.85 ? 1 
+X-PLOR    refinement       3.85 ? 2 
+DENZO     'data reduction' .    ? 3 
+SCALEPACK 'data scaling'   .    ? 4 
+X-PLOR    phasing          3.85 ? 5 
+# 
+loop_
+_pdbx_validate_symm_contact.id 
+_pdbx_validate_symm_contact.PDB_model_num 
+_pdbx_validate_symm_contact.auth_atom_id_1 
+_pdbx_validate_symm_contact.auth_asym_id_1 
+_pdbx_validate_symm_contact.auth_comp_id_1 
+_pdbx_validate_symm_contact.auth_seq_id_1 
+_pdbx_validate_symm_contact.PDB_ins_code_1 
+_pdbx_validate_symm_contact.label_alt_id_1 
+_pdbx_validate_symm_contact.site_symmetry_1 
+_pdbx_validate_symm_contact.auth_atom_id_2 
+_pdbx_validate_symm_contact.auth_asym_id_2 
+_pdbx_validate_symm_contact.auth_comp_id_2 
+_pdbx_validate_symm_contact.auth_seq_id_2 
+_pdbx_validate_symm_contact.PDB_ins_code_2 
+_pdbx_validate_symm_contact.label_alt_id_2 
+_pdbx_validate_symm_contact.site_symmetry_2 
+_pdbx_validate_symm_contact.dist 
+1 1 O3 E SO4 2 ? ? 1_555 O4 E SO4 2 ? ? 10_665 0.04 
+2 1 O1 E SO4 2 ? ? 1_555 O2 E SO4 2 ? ? 10_665 0.12 
+3 1 S  E SO4 2 ? ? 1_555 O4 E SO4 2 ? ? 10_665 1.44 
+4 1 S  E SO4 2 ? ? 1_555 O2 E SO4 2 ? ? 10_665 1.46 
+5 1 S  E SO4 2 ? ? 1_555 O3 E SO4 2 ? ? 10_665 1.47 
+6 1 S  E SO4 2 ? ? 1_555 O1 E SO4 2 ? ? 10_665 1.48 
+# 
+_pdbx_validate_rmsd_angle.id                         1 
+_pdbx_validate_rmsd_angle.PDB_model_num              1 
+_pdbx_validate_rmsd_angle.auth_atom_id_1             CA 
+_pdbx_validate_rmsd_angle.auth_asym_id_1             E 
+_pdbx_validate_rmsd_angle.auth_comp_id_1             LEU 
+_pdbx_validate_rmsd_angle.auth_seq_id_1              342 
+_pdbx_validate_rmsd_angle.PDB_ins_code_1             ? 
+_pdbx_validate_rmsd_angle.label_alt_id_1             ? 
+_pdbx_validate_rmsd_angle.auth_atom_id_2             CB 
+_pdbx_validate_rmsd_angle.auth_asym_id_2             E 
+_pdbx_validate_rmsd_angle.auth_comp_id_2             LEU 
+_pdbx_validate_rmsd_angle.auth_seq_id_2              342 
+_pdbx_validate_rmsd_angle.PDB_ins_code_2             ? 
+_pdbx_validate_rmsd_angle.label_alt_id_2             ? 
+_pdbx_validate_rmsd_angle.auth_atom_id_3             CG 
+_pdbx_validate_rmsd_angle.auth_asym_id_3             E 
+_pdbx_validate_rmsd_angle.auth_comp_id_3             LEU 
+_pdbx_validate_rmsd_angle.auth_seq_id_3              342 
+_pdbx_validate_rmsd_angle.PDB_ins_code_3             ? 
+_pdbx_validate_rmsd_angle.label_alt_id_3             ? 
+_pdbx_validate_rmsd_angle.angle_value                133.46 
+_pdbx_validate_rmsd_angle.angle_target_value         115.30 
+_pdbx_validate_rmsd_angle.angle_deviation            18.16 
+_pdbx_validate_rmsd_angle.angle_standard_deviation   2.30 
+_pdbx_validate_rmsd_angle.linker_flag                N 
+# 
+loop_
+_pdbx_validate_torsion.id 
+_pdbx_validate_torsion.PDB_model_num 
+_pdbx_validate_torsion.auth_comp_id 
+_pdbx_validate_torsion.auth_asym_id 
+_pdbx_validate_torsion.auth_seq_id 
+_pdbx_validate_torsion.PDB_ins_code 
+_pdbx_validate_torsion.label_alt_id 
+_pdbx_validate_torsion.phi 
+_pdbx_validate_torsion.psi 
+1 1 GLU E 320 ? ? -99.77 -62.97 
+2 1 HIS E 335 ? ? 66.19  -56.29 
+# 
+loop_
+_pdbx_entity_nonpoly.entity_id 
+_pdbx_entity_nonpoly.name 
+_pdbx_entity_nonpoly.comp_id 
+2 'SULFATE ION' SO4 
+3 water         HOH 
+# 
diff --git a/Tests/test_PDB_DSSP.py b/Tests/test_PDB_DSSP.py
--- a/Tests/test_PDB_DSSP.py
+++ b/Tests/test_PDB_DSSP.py
@@ -115,6 +115,17 @@ def test_dssp_with_mmcif_file_and_nonstandard_residues(self):
         dssp = DSSP(model, pdbfile)
         self.assertEqual(len(dssp), 24)
 
+    def test_dssp_with_mmcif_file_and_different_chain_ids(self):
+        """Test DSSP generation from MMCIF which has different label and author chain IDs."""
+        if self.dssp_version < StrictVersion("2.2.0"):
+            self.skipTest("Test requires DSSP version 2.2.0 or greater")
+
+        pdbfile = "PDB/1A7G.cif"
+        model = self.cifparser.get_structure("1A7G", pdbfile)[0]
+        dssp = DSSP(model, pdbfile)
+        self.assertEqual(len(dssp), 82)
+        self.assertEqual(dssp.keys()[0][0], "E")
+
 
 class DSSP_test(unittest.TestCase):
     """Tests for DSSP parsing etc which don't need the binary tool."""