Repository: Valdes-Tresanco-MS/gmx_MMPBSA (language: python)

Issue:
Error when trajectory does not start at time = 0

The PDB file is extracted using trjconv at time = 0. Would it be better to use editconf to generate the PDB file? editconf has the disadvantage that it uses the tpr structure instead of the initial structure of the trajectory. In most cases, these structures must match


Discussion / hints:

Fix patch:
diff --git a/GMXMMPBSA/__init__.py b/GMXMMPBSA/__init__.py
index 0d3775e2..4b3871b5 100644
--- a/GMXMMPBSA/__init__.py
+++ b/GMXMMPBSA/__init__.py
@@ -27,7 +27,7 @@
            'timer', 'utils', 'API', 'make_top']
 
 __author__ = "Mario S. Valdes Tresanco and Mario E. Valdes Tresanco"
-__version__ = "1.1.1"
+__version__ = "1.1.2"
 __license__ = "GPLv3"
 __mmpbsa_author__ = "Jason Swails, Dwight McGee, and Bill Miller III"
 __mmpbsa_version__ = "16.0"
diff --git a/GMXMMPBSA/app.py b/GMXMMPBSA/app.py
index e6c4cca1..4645ccce 100644
--- a/GMXMMPBSA/app.py
+++ b/GMXMMPBSA/app.py
@@ -19,7 +19,24 @@
 import sys
 from os.path import split
 import shutil
-import os
+from pathlib import Path
+import logging
+from PyQt5.QtWidgets import QApplication
+# logFormatter = logging.Formatter("%(asctime)s [%(threadName)-12.12s] [%(levelname)-5.5s]  %(message)s")
+# rootLogger = logging.getLogger(__name__)
+# logging.getLogger(__name__).addHandler(logging.StreamHandler(sys.stdout))
+logging.getLogger(__name__)
+log_file = Path('gmx_MMPBSA.log')
+if log_file.exists():
+    log_file.unlink()
+
+logging.basicConfig(
+    level=logging.INFO,
+    format="[%(levelname)-7s] %(message)s",
+    handlers=[
+        logging.FileHandler("gmx_MMPBSA.log"),
+        logging.StreamHandler()])
+
 try:
     from GMXMMPBSA.exceptions import MMPBSA_Error, InputError, CommandlineError
     from GMXMMPBSA.infofile import InfoFile
@@ -29,15 +46,22 @@
 except ImportError:
     import os
     amberhome = os.getenv('AMBERHOME') or '$AMBERHOME'
+    logging.error('Could not import Amber Python modules. Please make sure '
+                      'you have sourced %s/amber.sh (if you are using sh/ksh/'
+                      'bash/zsh) or %s/amber.csh (if you are using csh/tcsh)' %
+                      (amberhome, amberhome))
     raise ImportError('Could not import Amber Python modules. Please make sure '
                       'you have sourced %s/amber.sh (if you are using sh/ksh/'
                       'bash/zsh) or %s/amber.csh (if you are using csh/tcsh)' %
                       (amberhome, amberhome))
 
-from PyQt5.QtWidgets import QApplication
+
+
+
 
 
 def gmxmmpbsa():
+    logging.info('Started')
     # Adapted to run with MPI ?
     if len(sys.argv) > 1 and sys.argv[1] in ['MPI', 'mpi']:
         args = sys.argv
@@ -45,8 +69,7 @@ def gmxmmpbsa():
         try:
             from mpi4py import MPI
         except ImportError:
-            raise MMPBSA_Error('Could not import mpi4py package! Use serial version '
-                               'or install mpi4py.')
+            raise GMXMMPBSA_ERROR('Could not import mpi4py package! Use serial version or install mpi4py.')
     else:
         # If we're not running "gmx_MMPBSA MPI", bring MPI into the top-level namespace
         # (which will overwrite the MPI from mpi4py, which we *want* to do in serial)
@@ -122,5 +145,9 @@ def gmxmmpbsa_gui():
     sys.exit(app.exec())
 
 if __name__ == '__main__':
-    gmxmmpbsa()
-    # gmxmmpbsa_gui()
\ No newline at end of file
+
+
+    logging.info('Finished')
+
+    # gmxmmpbsa()
+    gmxmmpbsa_gui()
\ No newline at end of file
diff --git a/GMXMMPBSA/commandlineparser.py b/GMXMMPBSA/commandlineparser.py
index 0103d4b1..760b0be2 100644
--- a/GMXMMPBSA/commandlineparser.py
+++ b/GMXMMPBSA/commandlineparser.py
@@ -113,6 +113,12 @@ class OptionList(object):
                    help='''Input trajectories of the complex. Make sure the trajectory is fitted and
                          pbc have been removed. Allowed formats: *.xtc (recommended), *.trr, *.pdb
                          (specify as many as you'd like).''')
+group.add_argument('-cr', dest='reference_structure', metavar='<PDB File>', default=None,
+                   help='''Complex Reference Structure file. This option is optional but recommended 
+                         (Use the PDB file used to generate the topology in GROMACS). If not defined,
+                         the chains ID assignment (if the structure used in -cs does not have chain
+                         IDs) will be done automatically according to the structure (can generate
+                         inconsistencies).''')
 
 group = parser.add_argument_group('Receptor', receptor_group_des)
 group.add_argument('-rs', dest='receptor_tpr', metavar='<Structure File>', default=None,
diff --git a/GMXMMPBSA/data/info.dat b/GMXMMPBSA/data/info.dat
index 8e0c9835..0444b935 100644
--- a/GMXMMPBSA/data/info.dat
+++ b/GMXMMPBSA/data/info.dat
@@ -1,5 +1,19 @@
-[Forcefield]
-FF: GLYCAM_06h-1 parm GLYCAM_06h-1.dat
-FF: GLYCAM_06h-1 lib GLYCAM_amino_06h.lib GLYCAM_aminoct_06h.lib GLYCAM_aminont_06h.lib
-FF: GLYCAM_06h-1 prep GLYCAM_06h.prep
-FF: GLYCAM_06h-1 cmd leaprc.GLYCAM_06h-1
+{
+    "forcefield": {
+        "GLYCAM_06h-1": {
+            "cmd": "leaprc.GLYCAM_06h-1",
+            "parm": "GLYCAM_06h-1.dat",
+            "lib": ["GLYCAM_amino_06h.lib", "GLYCAM_aminoct_06h.lib", "GLYCAM_aminont_06h.lib"],
+            "prep": "GLYCAM_06h.prep"
+            },
+        "zaa99SB": {
+            "cmd": "leaprc.zaa99SB",
+            "parm": "zaa99SB.frcmod",
+            "lib": "zaa99SB.off"
+            }
+        },
+    "parameters": {
+
+    }
+}
+
diff --git a/GMXMMPBSA/data/leaprc.GLYCAM_06h-1 b/GMXMMPBSA/data/leaprc.GLYCAM_06h-1
index 9b4223bf..57d8b2d8 100755
--- a/GMXMMPBSA/data/leaprc.GLYCAM_06h-1
+++ b/GMXMMPBSA/data/leaprc.GLYCAM_06h-1
@@ -36,19 +36,19 @@ addAtomTypes {
 #
 #       load the main paramter set
 #
-glycam_06 = loadamberparams GLYCAM_06h-1.dat
+glycam_06 = gmxMMPBSA/loadamberparams GLYCAM_06h-1.dat
 ##
 #
 #       load all prep files for polysaccharides
 #
-loadamberprep GLYCAM_06h.prep
+loadamberprep gmxMMPBSA/GLYCAM_06h.prep
 #
 #	load lib files
 #
 # for attaching glycans to proteins
-loadOff GLYCAM_amino_06h.lib
-loadOff GLYCAM_aminoct_06h.lib
-loadOff GLYCAM_aminont_06h.lib
+loadOff gmxMMPBSA/GLYCAM_amino_06h.lib
+loadOff gmxMMPBSA/GLYCAM_aminoct_06h.lib
+loadOff gmxMMPBSA/GLYCAM_aminont_06h.lib
 ## add residue maps for linking glycans to proteins
 ## Note! use of these requires sourcing the ff12SB leaprc and loading the amino 
 ##	libraries commented out in the load libs section 
diff --git a/GMXMMPBSA/data/leaprc.zaa99SB b/GMXMMPBSA/data/leaprc.zaa99SB
new file mode 100755
index 00000000..5a738356
--- /dev/null
+++ b/GMXMMPBSA/data/leaprc.zaa99SB
@@ -0,0 +1,6 @@
+# ----- leaprc for loading zwitterionic amino acids parameters based on 99SB ff
+# Based on DOI 10.1007/s00894-014-2478-z
+#	load lib files
+#
+loadOff gmxMMPBSA/zaa99SB.off
+loadamberparams gmxMMPBSA/zaa99SB.frcmod
diff --git a/GMXMMPBSA/data/original_zaa.off b/GMXMMPBSA/data/original_zaa.off
new file mode 100644
index 00000000..13937a2a
--- /dev/null
+++ b/GMXMMPBSA/data/original_zaa.off
@@ -0,0 +1,3304 @@
+!!index array str
+ "ZA"
+ "ZC"
+ "ZD"
+ "ZE"
+ "ZF"
+ "ZG"
+ "ZHD"
+ "ZHE"
+ "ZHP"
+ "ZI"
+ "ZK"
+ "ZL"
+ "ZM"
+ "ZN"
+ "ZP"
+ "ZQ"
+ "ZR"
+ "ZS"
+ "ZT"
+ "ZV"
+ "ZW"
+ "ZY"
+ "zaa_improper"
+!entry.ZA.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
+ "N" "N3" 0 1 131072 1 7 -0.295300
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+ "HB3" "HC" 0 1 131072 10 1 0.062900
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+ "O" "O2" 0 1 131072 12 8 -0.690300
+ "OXT" "O2" 0 1 131072 13 8 -0.690300
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+ "C" "C" 0 -1 0.0
+ "O" "O2" 0 -1 0.0
+ "OXT" "O2" 0 -1 0.0
+!entry.ZA.unit.boundbox array dbl
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+!entry.ZA.unit.childsequence single int
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+!entry.ZA.unit.connect array int
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+ "R" 1 "A" 12
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+ "H1" "H" 0 1 131072 6 1 0.264100
+ "H2" "H" 0 1 131072 7 1 0.264100
+ "H3" "H" 0 1 131072 8 1 0.264100
+ "HA" "H1" 0 1 131072 9 1 0.059600
+ "CB" "CT" 0 1 131072 10 6 -0.014600
+ "HB2" "HC" 0 1 131072 11 1 0.025700
+ "HB3" "HC" 0 1 131072 12 1 0.025700
+ "CG" "CT" 0 1 131072 13 6 -0.131800
+ "HG2" "HC" 0 1 131072 14 1 0.031800
+ "HG3" "HC" 0 1 131072 15 1 0.031800
+ "CD" "C" 0 1 131072 16 6 0.799900
+ "OE1" "O2" 0 1 131072 17 8 -0.803800
+ "OE2" "O2" 0 1 131072 18 8 -0.803800
+!entry.ZE.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
+ "O" "O2" 0 -1 0.0
+ "C" "C" 0 -1 0.0
+ "OXT" "O2" 0 -1 0.0
+ "CA" "CT" 0 -1 0.0
+ "N" "N3" 0 -1 0.0
+ "H1" "H" 0 -1 0.0
+ "H2" "H" 0 -1 0.0
+ "H3" "H" 0 -1 0.0
+ "HA" "H1" 0 -1 0.0
+ "CB" "CT" 0 -1 0.0
+ "HB2" "HC" 0 -1 0.0
+ "HB3" "HC" 0 -1 0.0
+ "CG" "CT" 0 -1 0.0
+ "HG2" "HC" 0 -1 0.0
+ "HG3" "HC" 0 -1 0.0
+ "CD" "C" 0 -1 0.0
+ "OE1" "O2" 0 -1 0.0
+ "OE2" "O2" 0 -1 0.0
+!entry.ZE.unit.boundbox array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZE.unit.childsequence single int
+ 2
+!entry.ZE.unit.connect array int
+ 1
+ 18
+!entry.ZE.unit.connectivity table  int atom1x  int atom2x  int flags
+ 1 2 1
+ 2 3 1
+ 2 4 1
+ 4 5 1
+ 4 9 1
+ 4 10 1
+ 5 6 1
+ 5 7 1
+ 5 8 1
+ 10 11 1
+ 10 12 1
+ 10 13 1
+ 13 14 1
+ 13 15 1
+ 13 16 1
+ 16 17 1
+ 16 18 1
+!entry.ZE.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
+ "U" 0 "R" 1
+ "R" 1 "A" 1
+ "R" 1 "A" 2
+ "R" 1 "A" 3
+ "R" 1 "A" 4
+ "R" 1 "A" 5
+ "R" 1 "A" 6
+ "R" 1 "A" 7
+ "R" 1 "A" 8
+ "R" 1 "A" 9
+ "R" 1 "A" 10
+ "R" 1 "A" 11
+ "R" 1 "A" 12
+ "R" 1 "A" 13
+ "R" 1 "A" 14
+ "R" 1 "A" 15
+ "R" 1 "A" 16
+ "R" 1 "A" 17
+ "R" 1 "A" 18
+!entry.ZE.unit.name single str
+ "ZE"
+!entry.ZE.unit.positions table  dbl x  dbl y  dbl z
+ 3.536914 1.422858 1.933042E-06
+ 4.448906 0.937536 -0.709041
+ 4.683132 -0.204332 -1.026122
+ 5.420032 2.027569 -1.270146
+ 4.664410 3.327422 -1.015117
+ 3.953858 2.960965 -0.332895
+ 4.192780 3.680505 -1.828083
+ 5.251226 4.047768 -0.632007
+ 5.533194 1.918821 -2.339692
+ 6.782454 2.140131 -0.585327
+ 7.212775 3.111299 -0.806421
+ 6.637469 2.096855 0.493111
+ 7.832069 1.122432 -1.019173
+ 7.659989 0.150512 -0.578354
+ 7.778319 0.981244 -2.099663
+ 9.283320 1.607249 -0.700126
+ 10.126101 0.713767 -0.657102
+ 9.422042 2.829909 -0.564101
+!entry.ZE.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
+ 1 18 0 0 0 0
+!entry.ZE.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
+ "ZE" 1 19 1 "?" 0
+!entry.ZE.unit.residuesPdbSequenceNumber array int
+ 0
+!entry.ZE.unit.solventcap array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZE.unit.velocities table  dbl x  dbl y  dbl z
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+!entry.ZF.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
+ "O" "O2" 0 1 131072 1 8 -0.670300
+ "C" "C" 0 1 131072 2 6 0.655300
+ "OXT" "O2" 0 1 131072 3 8 -0.670300
+ "CA" "CT" 0 1 131072 4 6 0.192500
+ "N" "N3" 0 1 131072 5 7 -0.468800
+ "H1" "H" 0 1 131072 6 1 0.303300
+ "H2" "H" 0 1 131072 7 1 0.303300
+ "H3" "H" 0 1 131072 8 1 0.303300
+ "HA" "H1" 0 1 131072 9 1 0.052400
+ "CB" "CT" 0 1 131072 10 6 -0.030500
+ "HB2" "HC" 0 1 131072 11 1 0.037700
+ "HB3" "HC" 0 1 131072 12 1 0.037700
+ "CG" "CA" 0 1 131072 13 6 -0.042600
+ "CD1" "CA" 0 1 131072 14 6 -0.131700
+ "HD1" "HA" 0 1 131072 15 1 0.145100
+ "CE1" "CA" 0 1 131072 16 6 -0.162800
+ "HE1" "HA" 0 1 131072 17 1 0.138600
+ "CZ" "CA" 0 1 131072 18 6 -0.111500
+ "HZ" "HA" 0 1 131072 19 1 0.130100
+ "CE2" "CA" 0 1 131072 20 6 -0.162800
+ "HE2" "HA" 0 1 131072 21 1 0.138600
+ "CD2" "CA" 0 1 131072 22 6 -0.131700
+ "HD2" "HA" 0 1 131072 23 1 0.145100
+!entry.ZF.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
+ "O" "O2" 0 -1 0.0
+ "C" "C" 0 -1 0.0
+ "OXT" "O2" 0 -1 0.0
+ "CA" "CT" 0 -1 0.0
+ "N" "N3" 0 -1 0.0
+ "H1" "H" 0 -1 0.0
+ "H2" "H" 0 -1 0.0
+ "H3" "H" 0 -1 0.0
+ "HA" "H1" 0 -1 0.0
+ "CB" "CT" 0 -1 0.0
+ "HB2" "HC" 0 -1 0.0
+ "HB3" "HC" 0 -1 0.0
+ "CG" "CA" 0 -1 0.0
+ "CD1" "CA" 0 -1 0.0
+ "HD1" "HA" 0 -1 0.0
+ "CE1" "CA" 0 -1 0.0
+ "HE1" "HA" 0 -1 0.0
+ "CZ" "CA" 0 -1 0.0
+ "HZ" "HA" 0 -1 0.0
+ "CE2" "CA" 0 -1 0.0
+ "HE2" "HA" 0 -1 0.0
+ "CD2" "CA" 0 -1 0.0
+ "HD2" "HA" 0 -1 0.0
+!entry.ZF.unit.boundbox array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZF.unit.childsequence single int
+ 2
+!entry.ZF.unit.connect array int
+ 1
+ 22
+!entry.ZF.unit.connectivity table  int atom1x  int atom2x  int flags
+ 1 2 1
+ 2 3 1
+ 2 4 1
+ 4 5 1
+ 4 9 1
+ 4 10 1
+ 5 6 1
+ 5 7 1
+ 5 8 1
+ 10 11 1
+ 10 12 1
+ 10 13 1
+ 13 14 1
+ 13 22 1
+ 14 15 1
+ 14 16 1
+ 16 17 1
+ 16 18 1
+ 18 19 1
+ 18 20 1
+ 20 21 1
+ 20 22 1
+ 22 23 1
+!entry.ZF.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
+ "U" 0 "R" 1
+ "R" 1 "A" 1
+ "R" 1 "A" 2
+ "R" 1 "A" 3
+ "R" 1 "A" 4
+ "R" 1 "A" 5
+ "R" 1 "A" 6
+ "R" 1 "A" 7
+ "R" 1 "A" 8
+ "R" 1 "A" 9
+ "R" 1 "A" 10
+ "R" 1 "A" 11
+ "R" 1 "A" 12
+ "R" 1 "A" 13
+ "R" 1 "A" 14
+ "R" 1 "A" 15
+ "R" 1 "A" 16
+ "R" 1 "A" 17
+ "R" 1 "A" 18
+ "R" 1 "A" 19
+ "R" 1 "A" 20
+ "R" 1 "A" 21
+ "R" 1 "A" 22
+ "R" 1 "A" 23
+!entry.ZF.unit.name single str
+ "ZF"
+!entry.ZF.unit.positions table  dbl x  dbl y  dbl z
+ 3.536914 1.422858 1.933042E-06
+ 2.349919 1.197540 -0.292103
+ 1.783008 0.201846 -0.677959
+ 1.441356 2.469040 -0.096079
+ 2.442282 3.600017 -0.024086
+ 3.305052 3.046840 0.194838
+ 2.236047 4.302311 0.664589
+ 2.576450 4.049349 -0.915236
+ 0.994516 2.415205 0.886772
+ 0.367870 2.704024 -1.172115
+ 0.339866 3.759092 -1.432145
+ 0.652835 2.159665 -2.063943
+ -1.028923 2.293511 -0.742263
+ -2.012046 3.254943 -0.546207
+ -1.785076 4.295069 -0.709158
+ -3.292432 2.894488 -0.153204
+ -4.040646 3.652828 -0.009255
+ -3.601880 1.561034 0.050753
+ -4.593182 1.277200 0.354697
+ -2.625942 0.594769 -0.143278
+ -2.860047 -0.443949 0.011754
+ -1.347477 0.953236 -0.537301
+ -0.588809 0.206431 -0.679360
+!entry.ZF.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
+ 1 22 0 0 0 0
+!entry.ZF.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
+ "ZF" 1 24 1 "?" 0
+!entry.ZF.unit.residuesPdbSequenceNumber array int
+ 0
+!entry.ZF.unit.solventcap array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZF.unit.velocities table  dbl x  dbl y  dbl z
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
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+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+!entry.ZG.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
+ "N" "N3" 0 1 131072 1 7 -0.408600
+ "H1" "H" 0 1 131072 2 1 0.300300
+ "H2" "H" 0 1 131072 3 1 0.300300
+ "H3" "H" 0 1 131072 4 1 0.300300
+ "CA" "CT" 0 1 131072 5 6 -0.026400
+ "HA2" "H1" 0 1 131072 6 1 0.073800
+ "HA3" "H1" 0 1 131072 7 1 0.073800
+ "C" "C" 0 1 131072 8 6 0.835500
+ "O" "O2" 0 1 131072 9 8 -0.724500
+ "OXT" "O2" 0 1 131072 10 8 -0.724500
+!entry.ZG.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
+ "N" "N3" 0 -1 0.0
+ "H1" "H" 0 -1 0.0
+ "H2" "H" 0 -1 0.0
+ "H3" "H" 0 -1 0.0
+ "CA" "CT" 0 -1 0.0
+ "HA2" "H1" 0 -1 0.0
+ "HA3" "H1" 0 -1 0.0
+ "C" "C" 0 -1 0.0
+ "O" "O2" 0 -1 0.0
+ "OXT" "O2" 0 -1 0.0
+!entry.ZG.unit.boundbox array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZG.unit.childsequence single int
+ 2
+!entry.ZG.unit.connect array int
+ 1
+ 10
+!entry.ZG.unit.connectivity table  int atom1x  int atom2x  int flags
+ 1 2 1
+ 1 3 1
+ 1 4 1
+ 1 5 1
+ 5 6 1
+ 5 7 1
+ 5 8 1
+ 8 9 1
+ 8 10 1
+!entry.ZG.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
+ "U" 0 "R" 1
+ "R" 1 "A" 1
+ "R" 1 "A" 2
+ "R" 1 "A" 3
+ "R" 1 "A" 4
+ "R" 1 "A" 5
+ "R" 1 "A" 6
+ "R" 1 "A" 7
+ "R" 1 "A" 8
+ "R" 1 "A" 9
+ "R" 1 "A" 10
+!entry.ZG.unit.name single str
+ "ZG"
+!entry.ZG.unit.positions table  dbl x  dbl y  dbl z
+ 3.536914 1.422858 1.933042E-06
+ 2.684937 2.080058 1.431494E-06
+ 3.547003 0.839047 0.816751
+ 3.547005 0.839046 -0.816747
+ 4.581649 2.500600 1.274456E-06
+ 5.198092 2.414717 0.881400
+ 5.198094 2.414714 -0.881395
+ 3.766152 3.841020 -2.206653E-06
+ 2.537400 3.622680 -3.353461E-06
+ 4.422304 4.849322 -4.687548E-06
+!entry.ZG.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
+ 1 10 0 0 0 0
+!entry.ZG.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
+ "ZG" 1 11 1 "?" 0
+!entry.ZG.unit.residuesPdbSequenceNumber array int
+ 0
+!entry.ZG.unit.solventcap array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZG.unit.velocities table  dbl x  dbl y  dbl z
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+!entry.ZHD.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
+ "O" "O2" 0 1 131072 1 8 -0.694900
+ "C" "C" 0 1 131072 2 6 0.747500
+ "OXT" "O2" 0 1 131072 3 8 -0.694900
+ "CA" "CT" 0 1 131072 4 6 0.004200
+ "N" "N3" 0 1 131072 5 7 -0.204000
+ "H1" "H" 0 1 131072 6 1 0.242000
+ "H2" "H" 0 1 131072 7 1 0.242000
+ "H3" "H" 0 1 131072 8 1 0.242000
+ "HA" "H1" 0 1 131072 9 1 0.075300
+ "CB" "CT" 0 1 131072 10 6 -0.060600
+ "HB2" "HC" 0 1 131072 11 1 0.064600
+ "HB3" "HC" 0 1 131072 12 1 0.064600
+ "CG" "CC" 0 1 131072 13 6 -0.012500
+ "ND1" "NA" 0 1 131072 14 7 -0.386300
+ "HD1" "H" 0 1 131072 15 1 0.326800
+ "CE1" "CR" 0 1 131072 16 6 0.240200
+ "HE1" "H5" 0 1 131072 17 1 0.115500
+ "NE2" "NB" 0 1 131072 18 7 -0.558900
+ "CD2" "CV" 0 1 131072 19 6 0.071500
+ "HD2" "H4" 0 1 131072 20 1 0.175900
+!entry.ZHD.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
+ "O" "O2" 0 -1 0.0
+ "C" "C" 0 -1 0.0
+ "OXT" "O2" 0 -1 0.0
+ "CA" "CT" 0 -1 0.0
+ "N" "N3" 0 -1 0.0
+ "H1" "H" 0 -1 0.0
+ "H2" "H" 0 -1 0.0
+ "H3" "H" 0 -1 0.0
+ "HA" "H1" 0 -1 0.0
+ "CB" "CT" 0 -1 0.0
+ "HB2" "HC" 0 -1 0.0
+ "HB3" "HC" 0 -1 0.0
+ "CG" "CC" 0 -1 0.0
+ "ND1" "NA" 0 -1 0.0
+ "HD1" "H" 0 -1 0.0
+ "CE1" "CR" 0 -1 0.0
+ "HE1" "H5" 0 -1 0.0
+ "NE2" "NB" 0 -1 0.0
+ "CD2" "CV" 0 -1 0.0
+ "HD2" "H4" 0 -1 0.0
+!entry.ZHD.unit.boundbox array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZHD.unit.childsequence single int
+ 2
+!entry.ZHD.unit.connect array int
+ 1
+ 19
+!entry.ZHD.unit.connectivity table  int atom1x  int atom2x  int flags
+ 1 2 1
+ 2 3 1
+ 2 4 1
+ 4 5 1
+ 4 9 1
+ 4 10 1
+ 5 6 1
+ 5 7 1
+ 5 8 1
+ 10 11 1
+ 10 12 1
+ 10 13 1
+ 13 14 1
+ 13 19 1
+ 14 15 1
+ 14 16 1
+ 16 17 1
+ 16 18 1
+ 18 19 1
+ 19 20 1
+!entry.ZHD.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
+ "U" 0 "R" 1
+ "R" 1 "A" 1
+ "R" 1 "A" 2
+ "R" 1 "A" 3
+ "R" 1 "A" 4
+ "R" 1 "A" 5
+ "R" 1 "A" 6
+ "R" 1 "A" 7
+ "R" 1 "A" 8
+ "R" 1 "A" 9
+ "R" 1 "A" 10
+ "R" 1 "A" 11
+ "R" 1 "A" 12
+ "R" 1 "A" 13
+ "R" 1 "A" 14
+ "R" 1 "A" 15
+ "R" 1 "A" 16
+ "R" 1 "A" 17
+ "R" 1 "A" 18
+ "R" 1 "A" 19
+ "R" 1 "A" 20
+!entry.ZHD.unit.name single str
+ "ZHD"
+!entry.ZHD.unit.positions table  dbl x  dbl y  dbl z
+ 3.536914 1.422858 1.933042E-06
+ 2.313062 1.267531 -0.152018
+ 1.648993 0.320486 -0.496934
+ 1.510812 2.580619 0.183871
+ 2.582695 3.645564 0.174874
+ 3.427185 3.014946 0.254909
+ 2.517389 4.318764 0.918219
+ 2.637777 4.133705 -0.704178
+ 1.154948 2.519959 1.202813
+ 0.358856 2.920518 -0.770393
+ 0.227797 4.001358 -0.793408
+ 0.630403 2.611065 -1.774249
+ -0.956851 2.315086 -0.372434
+ -2.104127 3.078799 -0.302449
+ -2.192947 4.042582 -0.524447
+ -3.105733 2.252760 0.067612
+ -4.112159 2.597766 0.190578
+ -2.697537 1.046766 0.248579
+ -1.352897 1.066292 -0.028352
+ -0.744977 0.190048 0.028682
+!entry.ZHD.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
+ 1 19 0 0 0 0
+!entry.ZHD.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
+ "ZHD" 1 21 1 "?" 0
+!entry.ZHD.unit.residuesPdbSequenceNumber array int
+ 0
+!entry.ZHD.unit.solventcap array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZHD.unit.velocities table  dbl x  dbl y  dbl z
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+!entry.ZHE.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
+ "O" "O2" 0 1 131072 1 8 -0.704300
+ "C" "C" 0 1 131072 2 6 0.727600
+ "OXT" "O2" 0 1 131072 3 8 -0.704300
+ "CA" "CT" 0 1 131072 4 6 0.020400
+ "N" "N3" 0 1 131072 5 7 -0.266200
+ "H1" "H" 0 1 131072 6 1 0.259200
+ "H2" "H" 0 1 131072 7 1 0.259200
+ "H3" "H" 0 1 131072 8 1 0.259200
+ "HA" "H1" 0 1 131072 9 1 0.082700
+ "CB" "CT" 0 1 131072 10 6 0.045700
+ "HB2" "HC" 0 1 131072 11 1 0.026100
+ "HB3" "HC" 0 1 131072 12 1 0.026100
+ "CG" "CC" 0 1 131072 13 6 0.198100
+ "ND1" "NB" 0 1 131072 14 7 -0.565100
+ "CE1" "CR" 0 1 131072 15 6 0.179300
+ "HE1" "H5" 0 1 131072 16 1 0.125800
+ "NE2" "NA" 0 1 131072 17 7 -0.250000
+ "HE2" "H" 0 1 131072 18 1 0.316000
+ "CD2" "CW" 0 1 131072 19 6 -0.286300
+ "HD2" "H4" 0 1 131072 20 1 0.250800
+!entry.ZHE.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
+ "O" "O2" 0 -1 0.0
+ "C" "C" 0 -1 0.0
+ "OXT" "O2" 0 -1 0.0
+ "CA" "CT" 0 -1 0.0
+ "N" "N3" 0 -1 0.0
+ "H1" "H" 0 -1 0.0
+ "H2" "H" 0 -1 0.0
+ "H3" "H" 0 -1 0.0
+ "HA" "H1" 0 -1 0.0
+ "CB" "CT" 0 -1 0.0
+ "HB2" "HC" 0 -1 0.0
+ "HB3" "HC" 0 -1 0.0
+ "CG" "CC" 0 -1 0.0
+ "ND1" "NB" 0 -1 0.0
+ "CE1" "CR" 0 -1 0.0
+ "HE1" "H5" 0 -1 0.0
+ "NE2" "NA" 0 -1 0.0
+ "HE2" "H" 0 -1 0.0
+ "CD2" "CW" 0 -1 0.0
+ "HD2" "H4" 0 -1 0.0
+!entry.ZHE.unit.boundbox array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZHE.unit.childsequence single int
+ 2
+!entry.ZHE.unit.connect array int
+ 1
+ 19
+!entry.ZHE.unit.connectivity table  int atom1x  int atom2x  int flags
+ 1 2 1
+ 2 3 1
+ 2 4 1
+ 4 5 1
+ 4 9 1
+ 4 10 1
+ 5 6 1
+ 5 7 1
+ 5 8 1
+ 10 11 1
+ 10 12 1
+ 10 13 1
+ 13 14 1
+ 13 19 1
+ 14 15 1
+ 15 16 1
+ 15 17 1
+ 17 18 1
+ 17 19 1
+ 19 20 1
+!entry.ZHE.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
+ "U" 0 "R" 1
+ "R" 1 "A" 1
+ "R" 1 "A" 2
+ "R" 1 "A" 3
+ "R" 1 "A" 4
+ "R" 1 "A" 5
+ "R" 1 "A" 6
+ "R" 1 "A" 7
+ "R" 1 "A" 8
+ "R" 1 "A" 9
+ "R" 1 "A" 10
+ "R" 1 "A" 11
+ "R" 1 "A" 12
+ "R" 1 "A" 13
+ "R" 1 "A" 14
+ "R" 1 "A" 15
+ "R" 1 "A" 16
+ "R" 1 "A" 17
+ "R" 1 "A" 18
+ "R" 1 "A" 19
+ "R" 1 "A" 20
+!entry.ZHE.unit.name single str
+ "ZHE"
+!entry.ZHE.unit.positions table  dbl x  dbl y  dbl z
+ 3.536914 1.422858 1.933042E-06
+ 4.762791 1.527179 -0.170012
+ 5.463090 2.471626 -0.460052
+ 5.511420 0.162504 0.049991
+ 4.402470 -0.863496 -0.031999
+ 3.577379 -0.247117 0.138994
+ 4.479894 -1.616216 0.627875
+ 4.316229 -1.252568 -0.956788
+ 5.872572 0.124176 1.069218
+ 6.638888 -0.156320 -0.933914
+ 6.767941 -1.232218 -1.005921
+ 6.361239 0.210084 -1.916708
+ 7.977064 0.389282 -0.520862
+ 9.011330 -0.472454 -0.240985
+ 10.013871 0.277414 0.069996
+ 10.989541 -0.066741 0.342989
+ 9.697461 1.585485 0.013026
+ 10.300844 2.349414 0.213968
+ 8.383609 1.669975 -0.365860
+ 7.857044 2.590653 -0.472809
+!entry.ZHE.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
+ 1 19 0 0 0 0
+!entry.ZHE.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
+ "ZHE" 1 21 1 "?" 0
+!entry.ZHE.unit.residuesPdbSequenceNumber array int
+ 0
+!entry.ZHE.unit.solventcap array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZHE.unit.velocities table  dbl x  dbl y  dbl z
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+!entry.ZHP.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
+ "O" "O2" 0 1 131072 1 8 -0.655600
+ "C" "C" 0 1 131072 2 6 0.694100
+ "OXT" "O2" 0 1 131072 3 8 -0.655600
+ "CA" "CT" 0 1 131072 4 6 0.047600
+ "N" "N3" 0 1 131072 5 7 -0.249500
+ "H1" "H" 0 1 131072 6 1 0.275100
+ "H2" "H" 0 1 131072 7 1 0.275100
+ "H3" "H" 0 1 131072 8 1 0.275100
+ "HA" "H1" 0 1 131072 9 1 0.083300
+ "CB" "CT" 0 1 131072 10 6 -0.099700
+ "HB2" "HC" 0 1 131072 11 1 0.089900
+ "HB3" "HC" 0 1 131072 12 1 0.089900
+ "CG" "CC" 0 1 131072 13 6 0.008300
+ "ND1" "NA" 0 1 131072 14 7 -0.134600
+ "HD1" "H" 0 1 131072 15 1 0.347500
+ "CE1" "CR" 0 1 131072 16 6 -0.009400
+ "HE1" "H5" 0 1 131072 17 1 0.251100
+ "NE2" "NA" 0 1 131072 18 7 -0.140400
+ "HE2" "H" 0 1 131072 19 1 0.368300
+ "CD2" "CW" 0 1 131072 20 6 -0.115200
+ "HD2" "H4" 0 1 131072 21 1 0.254700
+!entry.ZHP.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
+ "O" "O2" 0 -1 0.0
+ "C" "C" 0 -1 0.0
+ "OXT" "O2" 0 -1 0.0
+ "CA" "CT" 0 -1 0.0
+ "N" "N3" 0 -1 0.0
+ "H1" "H" 0 -1 0.0
+ "H2" "H" 0 -1 0.0
+ "H3" "H" 0 -1 0.0
+ "HA" "H1" 0 -1 0.0
+ "CB" "CT" 0 -1 0.0
+ "HB2" "HC" 0 -1 0.0
+ "HB3" "HC" 0 -1 0.0
+ "CG" "CC" 0 -1 0.0
+ "ND1" "NA" 0 -1 0.0
+ "HD1" "H" 0 -1 0.0
+ "CE1" "CR" 0 -1 0.0
+ "HE1" "H5" 0 -1 0.0
+ "NE2" "NA" 0 -1 0.0
+ "HE2" "H" 0 -1 0.0
+ "CD2" "CW" 0 -1 0.0
+ "HD2" "H4" 0 -1 0.0
+!entry.ZHP.unit.boundbox array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZHP.unit.childsequence single int
+ 2
+!entry.ZHP.unit.connect array int
+ 1
+ 20
+!entry.ZHP.unit.connectivity table  int atom1x  int atom2x  int flags
+ 1 2 1
+ 2 3 1
+ 2 4 1
+ 4 5 1
+ 4 9 1
+ 4 10 1
+ 5 6 1
+ 5 7 1
+ 5 8 1
+ 10 11 1
+ 10 12 1
+ 10 13 1
+ 13 14 1
+ 13 20 1
+ 14 15 1
+ 14 16 1
+ 16 17 1
+ 16 18 1
+ 18 19 1
+ 18 20 1
+ 20 21 1
+!entry.ZHP.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
+ "U" 0 "R" 1
+ "R" 1 "A" 1
+ "R" 1 "A" 2
+ "R" 1 "A" 3
+ "R" 1 "A" 4
+ "R" 1 "A" 5
+ "R" 1 "A" 6
+ "R" 1 "A" 7
+ "R" 1 "A" 8
+ "R" 1 "A" 9
+ "R" 1 "A" 10
+ "R" 1 "A" 11
+ "R" 1 "A" 12
+ "R" 1 "A" 13
+ "R" 1 "A" 14
+ "R" 1 "A" 15
+ "R" 1 "A" 16
+ "R" 1 "A" 17
+ "R" 1 "A" 18
+ "R" 1 "A" 19
+ "R" 1 "A" 20
+ "R" 1 "A" 21
+!entry.ZHP.unit.name single str
+ "ZHP"
+!entry.ZHP.unit.positions table  dbl x  dbl y  dbl z
+ 3.536914 1.422858 1.933042E-06
+ 4.761959 1.417167 -0.068988
+ 5.587287 2.260627 -0.353951
+ 5.370685 0.004195 0.295051
+ 4.201120 -0.934286 0.167001
+ 3.413128 -0.252030 0.241970
+ 4.146493 -1.653079 0.868705
+ 4.132970 -1.365260 -0.741669
+ 5.647661 0.001715 1.339962
+ 6.546669 -0.432627 -0.586049
+ 6.693744 -1.506619 -0.493019
+ 6.312328 -0.230089 -1.625899
+ 7.858190 0.228753 -0.249096
+ 9.028312 -0.519836 -0.159118
+ 9.101172 -1.507545 -0.282103
+ 10.048609 0.265944 0.096838
+ 11.065032 -0.043065 0.215828
+ 9.594413 1.491743 0.181820
+ 10.155104 2.297118 0.368898
+ 8.230312 1.504170 -0.033203
+ 7.638647 2.392045 -0.023204
+!entry.ZHP.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
+ 1 20 0 0 0 0
+!entry.ZHP.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
+ "ZHP" 1 22 1 "?" 0
+!entry.ZHP.unit.residuesPdbSequenceNumber array int
+ 0
+!entry.ZHP.unit.solventcap array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZHP.unit.velocities table  dbl x  dbl y  dbl z
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+!entry.ZI.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
+ "O" "O2" 0 1 131072 1 8 -0.699100
+ "C" "C" 0 1 131072 2 6 0.762700
+ "OXT" "O2" 0 1 131072 3 8 -0.699100
+ "CA" "CT" 0 1 131072 4 6 -0.041900
+ "N" "N3" 0 1 131072 5 7 -0.386000
+ "H1" "H" 0 1 131072 6 1 0.292200
+ "H2" "H" 0 1 131072 7 1 0.292200
+ "H3" "H" 0 1 131072 8 1 0.292200
+ "HA" "H1" 0 1 131072 9 1 0.096000
+ "CB" "CT" 0 1 131072 10 6 0.042900
+ "HB" "HC" 0 1 131072 11 1 0.013800
+ "CG2" "CT" 0 1 131072 12 6 -0.386300
+ "HG21" "HC" 0 1 131072 13 1 0.124900
+ "HG22" "HC" 0 1 131072 14 1 0.124900
+ "HG23" "HC" 0 1 131072 15 1 0.124900
+ "CG1" "CT" 0 1 131072 16 6 -0.112400
+ "HG12" "HC" 0 1 131072 17 1 0.080700
+ "HG13" "HC" 0 1 131072 18 1 0.080700
+ "CD1" "CT" 0 1 131072 19 6 -0.084300
+ "HD11" "HC" 0 1 131072 20 1 0.027000
+ "HD12" "HC" 0 1 131072 21 1 0.027000
+ "HD13" "HC" 0 1 131072 22 1 0.027000
+!entry.ZI.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
+ "O" "O2" 0 -1 0.0
+ "C" "C" 0 -1 0.0
+ "OXT" "O2" 0 -1 0.0
+ "CA" "CT" 0 -1 0.0
+ "N" "N3" 0 -1 0.0
+ "H1" "H" 0 -1 0.0
+ "H2" "H" 0 -1 0.0
+ "H3" "H" 0 -1 0.0
+ "HA" "H1" 0 -1 0.0
+ "CB" "CT" 0 -1 0.0
+ "HB" "HC" 0 -1 0.0
+ "CG2" "CT" 0 -1 0.0
+ "HG21" "HC" 0 -1 0.0
+ "HG22" "HC" 0 -1 0.0
+ "HG23" "HC" 0 -1 0.0
+ "CG1" "CT" 0 -1 0.0
+ "HG12" "HC" 0 -1 0.0
+ "HG13" "HC" 0 -1 0.0
+ "CD1" "CT" 0 -1 0.0
+ "HD11" "HC" 0 -1 0.0
+ "HD12" "HC" 0 -1 0.0
+ "HD13" "HC" 0 -1 0.0
+!entry.ZI.unit.boundbox array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZI.unit.childsequence single int
+ 2
+!entry.ZI.unit.connect array int
+ 1
+ 19
+!entry.ZI.unit.connectivity table  int atom1x  int atom2x  int flags
+ 1 2 1
+ 2 3 1
+ 2 4 1
+ 4 5 1
+ 4 9 1
+ 4 10 1
+ 5 6 1
+ 5 7 1
+ 5 8 1
+ 10 11 1
+ 10 12 1
+ 10 16 1
+ 12 13 1
+ 12 14 1
+ 12 15 1
+ 16 17 1
+ 16 18 1
+ 16 19 1
+ 19 20 1
+ 19 21 1
+ 19 22 1
+!entry.ZI.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
+ "U" 0 "R" 1
+ "R" 1 "A" 1
+ "R" 1 "A" 2
+ "R" 1 "A" 3
+ "R" 1 "A" 4
+ "R" 1 "A" 5
+ "R" 1 "A" 6
+ "R" 1 "A" 7
+ "R" 1 "A" 8
+ "R" 1 "A" 9
+ "R" 1 "A" 10
+ "R" 1 "A" 11
+ "R" 1 "A" 12
+ "R" 1 "A" 13
+ "R" 1 "A" 14
+ "R" 1 "A" 15
+ "R" 1 "A" 16
+ "R" 1 "A" 17
+ "R" 1 "A" 18
+ "R" 1 "A" 19
+ "R" 1 "A" 20
+ "R" 1 "A" 21
+ "R" 1 "A" 22
+!entry.ZI.unit.name single str
+ "ZI"
+!entry.ZI.unit.positions table  dbl x  dbl y  dbl z
+ 3.536914 1.422858 1.933042E-06
+ 2.445308 1.824742 -0.440932
+ 1.930393 2.917457 -0.450925
+ 1.606446 0.669106 -1.102967
+ 2.501514 -0.543932 -0.963006
+ 3.312355 -0.076565 -0.463179
+ 2.796329 -0.933496 -1.841271
+ 2.106031 -1.277414 -0.401204
+ 1.508031 0.865992 -2.161320
+ 0.222747 0.410461 -0.480874
+ -0.106368 -0.568050 -0.839831
+ 0.292830 0.364584 1.051839
+ 0.504065 1.349340 1.449990
+ -0.641111 0.014965 1.471654
+ 1.071393 -0.305206 1.410958
+ -0.794162 1.442501 -0.996852
+ -0.758158 1.441572 -2.084255
+ -0.482009 2.429122 -0.680840
+ -2.232204 1.166872 -0.559989
+ -2.364387 1.282583 0.509681
+ -2.909345 1.861425 -1.043861
+ -2.547203 0.161602 -0.827903
+!entry.ZI.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
+ 1 19 0 0 0 0
+!entry.ZI.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
+ "ZI" 1 23 1 "?" 0
+!entry.ZI.unit.residuesPdbSequenceNumber array int
+ 0
+!entry.ZI.unit.solventcap array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZI.unit.velocities table  dbl x  dbl y  dbl z
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+!entry.ZK.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
+ "O" "O2" 0 1 131072 1 8 -0.685400
+ "C" "C" 0 1 131072 2 6 0.707400
+ "OXT" "O2" 0 1 131072 3 8 -0.685400
+ "CA" "CT" 0 1 131072 4 6 0.103900
+ "N" "N3" 0 1 131072 5 7 -0.358800
+ "H1" "H" 0 1 131072 6 1 0.311200
+ "H2" "H" 0 1 131072 7 1 0.311200
+ "H3" "H" 0 1 131072 8 1 0.311200
+ "HA" "H1" 0 1 131072 9 1 0.074000
+ "CB" "CT" 0 1 131072 10 6 -0.117700
+ "HB2" "HC" 0 1 131072 11 1 0.056100
+ "HB3" "HC" 0 1 131072 12 1 0.056100
+ "CG" "CT" 0 1 131072 13 6 -0.024800
+ "HG2" "HC" 0 1 131072 14 1 0.051200
+ "HG3" "HC" 0 1 131072 15 1 0.051200
+ "CD" "CT" 0 1 131072 16 6 -0.025900
+ "HD2" "HC" 0 1 131072 17 1 0.046200
+ "HD3" "HC" 0 1 131072 18 1 0.046200
+ "CE" "CT" 0 1 131072 19 6 -0.019200
+ "HE2" "HP" 0 1 131072 20 1 0.084200
+ "HE3" "HP" 0 1 131072 21 1 0.084200
+ "NZ" "N3" 0 1 131072 22 7 -0.150800
+ "HZ1" "H" 0 1 131072 23 1 0.257900
+ "HZ2" "H" 0 1 131072 24 1 0.257900
+ "HZ3" "H" 0 1 131072 25 1 0.257900
+!entry.ZK.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
+ "O" "O2" 0 -1 0.0
+ "C" "C" 0 -1 0.0
+ "OXT" "O2" 0 -1 0.0
+ "CA" "CT" 0 -1 0.0
+ "N" "N3" 0 -1 0.0
+ "H1" "H" 0 -1 0.0
+ "H2" "H" 0 -1 0.0
+ "H3" "H" 0 -1 0.0
+ "HA" "H1" 0 -1 0.0
+ "CB" "CT" 0 -1 0.0
+ "HB2" "HC" 0 -1 0.0
+ "HB3" "HC" 0 -1 0.0
+ "CG" "CT" 0 -1 0.0
+ "HG2" "HC" 0 -1 0.0
+ "HG3" "HC" 0 -1 0.0
+ "CD" "CT" 0 -1 0.0
+ "HD2" "HC" 0 -1 0.0
+ "HD3" "HC" 0 -1 0.0
+ "CE" "CT" 0 -1 0.0
+ "HE2" "HP" 0 -1 0.0
+ "HE3" "HP" 0 -1 0.0
+ "NZ" "N3" 0 -1 0.0
+ "HZ1" "H" 0 -1 0.0
+ "HZ2" "H" 0 -1 0.0
+ "HZ3" "H" 0 -1 0.0
+!entry.ZK.unit.boundbox array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZK.unit.childsequence single int
+ 2
+!entry.ZK.unit.connect array int
+ 1
+ 22
+!entry.ZK.unit.connectivity table  int atom1x  int atom2x  int flags
+ 1 2 1
+ 2 3 1
+ 2 4 1
+ 4 5 1
+ 4 9 1
+ 4 10 1
+ 5 6 1
+ 5 7 1
+ 5 8 1
+ 10 11 1
+ 10 12 1
+ 10 13 1
+ 13 14 1
+ 13 15 1
+ 13 16 1
+ 16 17 1
+ 16 18 1
+ 16 19 1
+ 19 20 1
+ 19 21 1
+ 19 22 1
+ 22 23 1
+ 22 24 1
+ 22 25 1
+!entry.ZK.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
+ "U" 0 "R" 1
+ "R" 1 "A" 1
+ "R" 1 "A" 2
+ "R" 1 "A" 3
+ "R" 1 "A" 4
+ "R" 1 "A" 5
+ "R" 1 "A" 6
+ "R" 1 "A" 7
+ "R" 1 "A" 8
+ "R" 1 "A" 9
+ "R" 1 "A" 10
+ "R" 1 "A" 11
+ "R" 1 "A" 12
+ "R" 1 "A" 13
+ "R" 1 "A" 14
+ "R" 1 "A" 15
+ "R" 1 "A" 16
+ "R" 1 "A" 17
+ "R" 1 "A" 18
+ "R" 1 "A" 19
+ "R" 1 "A" 20
+ "R" 1 "A" 21
+ "R" 1 "A" 22
+ "R" 1 "A" 23
+ "R" 1 "A" 24
+ "R" 1 "A" 25
+!entry.ZK.unit.name single str
+ "ZK"
+!entry.ZK.unit.positions table  dbl x  dbl y  dbl z
+ 3.536914 1.422858 1.933042E-06
+ 3.617849 0.931883 1.118291
+ 4.417609 1.160448 2.032533
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+ 1.816977 0.472499 -0.308290
+ 0.813995 0.657589 0.963184
+ 0.937558 -0.818970 0.277343
+ 2.349252 -0.265245 2.417447
+ 3.302803 -1.588400 0.964249
+ 2.741061 -2.392832 1.427455
+ 3.193054 -1.708592 -0.110497
+ 4.796044 -1.722588 1.333248
+ 4.972088 -1.237357 2.283048
+ 5.008044 -2.774270 1.481267
+ 5.756255 -1.178659 0.241991
+ 6.104970 -2.013371 -0.355261
+ 5.230140 -0.528775 -0.447871
+ 7.000957 -0.441273 0.755023
+ 7.299560 -0.777669 1.736896
+ 7.836557 -0.571763 0.081742
+ 6.764173 1.038295 0.859012
+ 5.906789 1.245684 1.423008
+ 7.552959 1.513600 1.268849
+ 6.598392 1.447993 -0.048041
+!entry.ZK.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
+ 1 22 0 0 0 0
+!entry.ZK.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
+ "ZK" 1 26 1 "?" 0
+!entry.ZK.unit.residuesPdbSequenceNumber array int
+ 0
+!entry.ZK.unit.solventcap array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZK.unit.velocities table  dbl x  dbl y  dbl z
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
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+ 0.0 0.0 0.0
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+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+!entry.ZL.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
+ "O" "O2" 0 1 131072 1 8 -0.704200
+ "C" "C" 0 1 131072 2 6 0.752500
+ "OXT" "O2" 0 1 131072 3 8 -0.704200
+ "CA" "CT" 0 1 131072 4 6 0.039200
+ "N" "N3" 0 1 131072 5 7 -0.379500
+ "H1" "H" 0 1 131072 6 1 0.286000
+ "H2" "H" 0 1 131072 7 1 0.286000
+ "H3" "H" 0 1 131072 8 1 0.286000
+ "HA" "H1" 0 1 131072 9 1 0.081200
+ "CB" "CT" 0 1 131072 10 6 -0.084400
+ "HB2" "HC" 0 1 131072 11 1 0.020400
+ "HB3" "HC" 0 1 131072 12 1 0.020400
+ "CG" "CT" 0 1 131072 13 6 0.165000
+ "HG" "HC" 0 1 131072 14 1 0.074000
+ "CD1" "CT" 0 1 131072 15 6 -0.200000
+ "HD11" "HC" 0 1 131072 16 1 0.043600
+ "HD12" "HC" 0 1 131072 17 1 0.043600
+ "HD13" "HC" 0 1 131072 18 1 0.043600
+ "CD2" "CT" 0 1 131072 19 6 -0.200000
+ "HD21" "HC" 0 1 131072 20 1 0.043600
+ "HD22" "HC" 0 1 131072 21 1 0.043600
+ "HD23" "HC" 0 1 131072 22 1 0.043600
+!entry.ZL.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
+ "O" "O2" 0 -1 0.0
+ "C" "C" 0 -1 0.0
+ "OXT" "O2" 0 -1 0.0
+ "CA" "CT" 0 -1 0.0
+ "N" "N3" 0 -1 0.0
+ "H1" "H" 0 -1 0.0
+ "H2" "H" 0 -1 0.0
+ "H3" "H" 0 -1 0.0
+ "HA" "H1" 0 -1 0.0
+ "CB" "CT" 0 -1 0.0
+ "HB2" "HC" 0 -1 0.0
+ "HB3" "HC" 0 -1 0.0
+ "CG" "CT" 0 -1 0.0
+ "HG" "HC" 0 -1 0.0
+ "CD1" "CT" 0 -1 0.0
+ "HD11" "HC" 0 -1 0.0
+ "HD12" "HC" 0 -1 0.0
+ "HD13" "HC" 0 -1 0.0
+ "CD2" "CT" 0 -1 0.0
+ "HD21" "HC" 0 -1 0.0
+ "HD22" "HC" 0 -1 0.0
+ "HD23" "HC" 0 -1 0.0
+!entry.ZL.unit.boundbox array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZL.unit.childsequence single int
+ 2
+!entry.ZL.unit.connect array int
+ 1
+ 19
+!entry.ZL.unit.connectivity table  int atom1x  int atom2x  int flags
+ 1 2 1
+ 2 3 1
+ 2 4 1
+ 4 5 1
+ 4 9 1
+ 4 10 1
+ 5 6 1
+ 5 7 1
+ 5 8 1
+ 10 11 1
+ 10 12 1
+ 10 13 1
+ 13 14 1
+ 13 15 1
+ 13 19 1
+ 15 16 1
+ 15 17 1
+ 15 18 1
+ 19 20 1
+ 19 21 1
+ 19 22 1
+!entry.ZL.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
+ "U" 0 "R" 1
+ "R" 1 "A" 1
+ "R" 1 "A" 2
+ "R" 1 "A" 3
+ "R" 1 "A" 4
+ "R" 1 "A" 5
+ "R" 1 "A" 6
+ "R" 1 "A" 7
+ "R" 1 "A" 8
+ "R" 1 "A" 9
+ "R" 1 "A" 10
+ "R" 1 "A" 11
+ "R" 1 "A" 12
+ "R" 1 "A" 13
+ "R" 1 "A" 14
+ "R" 1 "A" 15
+ "R" 1 "A" 16
+ "R" 1 "A" 17
+ "R" 1 "A" 18
+ "R" 1 "A" 19
+ "R" 1 "A" 20
+ "R" 1 "A" 21
+ "R" 1 "A" 22
+!entry.ZL.unit.name single str
+ "ZL"
+!entry.ZL.unit.positions table  dbl x  dbl y  dbl z
+ 3.536914 1.422858 1.933042E-06
+ 2.517334 1.062852 0.617156
+ 1.995192 -0.017483 0.765224
+ 1.786946 2.265707 1.313269
+ 2.799003 3.389792 1.227258
+ 3.460130 2.947835 0.530957
+ 3.290503 3.545661 2.089903
+ 2.425494 4.264782 0.903361
+ 1.617344 2.052392 2.356253
+ 0.502045 2.708314 0.608222
+ 0.133281 3.612764 1.094292
+ 0.756523 2.977769 -0.414705
+ -0.635237 1.671964 0.575219
+ -0.274764 0.805017 0.037458
+ -1.050513 1.213054 1.976636
+ -1.317027 2.058304 2.609443
+ -1.917485 0.563270 1.918626
+ -0.258162 0.650338 2.456829
+ -1.827074 2.261589 -0.183614
+ -1.547525 2.572245 -1.187065
+ -2.622430 1.529349 -0.275584
+ -2.235738 3.127879 0.332410
+!entry.ZL.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
+ 1 19 0 0 0 0
+!entry.ZL.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
+ "ZL" 1 23 1 "?" 0
+!entry.ZL.unit.residuesPdbSequenceNumber array int
+ 0
+!entry.ZL.unit.solventcap array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZL.unit.velocities table  dbl x  dbl y  dbl z
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
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+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+!entry.ZM.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
+ "O" "O2" 0 1 131072 1 8 -0.717300
+ "C" "C" 0 1 131072 2 6 0.798800
+ "OXT" "O2" 0 1 131072 3 8 -0.717300
+ "CA" "CT" 0 1 131072 4 6 -0.006000
+ "N" "N3" 0 1 131072 5 7 -0.304000
+ "H1" "H" 0 1 131072 6 1 0.269000
+ "H2" "H" 0 1 131072 7 1 0.269000
+ "H3" "H" 0 1 131072 8 1 0.269000
+ "HA" "H1" 0 1 131072 9 1 0.080200
+ "CB" "CT" 0 1 131072 10 6 -0.026200
+ "HB2" "HC" 0 1 131072 11 1 0.068500
+ "HB3" "HC" 0 1 131072 12 1 0.068500
+ "CG" "CT" 0 1 131072 13 6 -0.269700
+ "HG2" "H1" 0 1 131072 14 1 0.169000
+ "HG3" "H1" 0 1 131072 15 1 0.169000
+ "SD" "S" 0 1 131072 16 16 -0.273700
+ "CE" "CT" 0 1 131072 17 6 -0.125200
+ "HE1" "H1" 0 1 131072 18 1 0.092800
+ "HE2" "H1" 0 1 131072 19 1 0.092800
+ "HE3" "H1" 0 1 131072 20 1 0.092800
+!entry.ZM.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
+ "O" "O2" 0 -1 0.0
+ "C" "C" 0 -1 0.0
+ "OXT" "O2" 0 -1 0.0
+ "CA" "CT" 0 -1 0.0
+ "N" "N3" 0 -1 0.0
+ "H1" "H" 0 -1 0.0
+ "H2" "H" 0 -1 0.0
+ "H3" "H" 0 -1 0.0
+ "HA" "H1" 0 -1 0.0
+ "CB" "CT" 0 -1 0.0
+ "HB2" "HC" 0 -1 0.0
+ "HB3" "HC" 0 -1 0.0
+ "CG" "CT" 0 -1 0.0
+ "HG2" "H1" 0 -1 0.0
+ "HG3" "H1" 0 -1 0.0
+ "SD" "S" 0 -1 0.0
+ "CE" "CT" 0 -1 0.0
+ "HE1" "H1" 0 -1 0.0
+ "HE2" "H1" 0 -1 0.0
+ "HE3" "H1" 0 -1 0.0
+!entry.ZM.unit.boundbox array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZM.unit.childsequence single int
+ 2
+!entry.ZM.unit.connect array int
+ 1
+ 17
+!entry.ZM.unit.connectivity table  int atom1x  int atom2x  int flags
+ 1 2 1
+ 2 3 1
+ 2 4 1
+ 4 5 1
+ 4 9 1
+ 4 10 1
+ 5 6 1
+ 5 7 1
+ 5 8 1
+ 10 11 1
+ 10 12 1
+ 10 13 1
+ 13 14 1
+ 13 15 1
+ 13 16 1
+ 16 17 1
+ 17 18 1
+ 17 19 1
+ 17 20 1
+!entry.ZM.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
+ "U" 0 "R" 1
+ "R" 1 "A" 1
+ "R" 1 "A" 2
+ "R" 1 "A" 3
+ "R" 1 "A" 4
+ "R" 1 "A" 5
+ "R" 1 "A" 6
+ "R" 1 "A" 7
+ "R" 1 "A" 8
+ "R" 1 "A" 9
+ "R" 1 "A" 10
+ "R" 1 "A" 11
+ "R" 1 "A" 12
+ "R" 1 "A" 13
+ "R" 1 "A" 14
+ "R" 1 "A" 15
+ "R" 1 "A" 16
+ "R" 1 "A" 17
+ "R" 1 "A" 18
+ "R" 1 "A" 19
+ "R" 1 "A" 20
+!entry.ZM.unit.name single str
+ "ZM"
+!entry.ZM.unit.positions table  dbl x  dbl y  dbl z
+ 3.536914 1.422858 1.933042E-06
+ 4.635543 1.600921 0.557972
+ 5.296584 2.593029 0.752934
+ 5.249176 0.259851 1.105070
+ 4.201986 -0.777253 0.763051
+ 3.510432 -0.130262 0.275834
+ 3.782784 -1.216069 1.564135
+ 4.529290 -1.493572 0.137116
+ 5.317078 0.309973 2.182770
+ 6.594661 -0.134534 0.495174
+ 6.828559 -1.155914 0.788124
+ 6.516617 -0.117683 -0.587887
+ 7.736663 0.780407 0.935056
+ 7.561702 1.783434 0.580924
+ 7.795620 0.809530 2.017060
+ 9.304649 0.144471 0.270127
+ 10.415012 1.488472 0.753072
+ 10.445805 1.601488 1.828713
+ 11.405267 1.232421 0.400146
+ 10.111106 2.422318 0.298874
+!entry.ZM.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
+ 1 17 0 0 0 0
+!entry.ZM.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
+ "ZM" 1 21 1 "?" 0
+!entry.ZM.unit.residuesPdbSequenceNumber array int
+ 0
+!entry.ZM.unit.solventcap array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZM.unit.velocities table  dbl x  dbl y  dbl z
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
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+ 0.0 0.0 0.0
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+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+!entry.ZN.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
+ "O" "O2" 0 1 131072 1 8 -0.686200
+ "C" "C" 0 1 131072 2 6 0.710200
+ "OXT" "O2" 0 1 131072 3 8 -0.686200
+ "CA" "CT" 0 1 131072 4 6 0.029900
+ "N" "N3" 0 1 131072 5 7 -0.277600
+ "H1" "H" 0 1 131072 6 1 0.272100
+ "H2" "H" 0 1 131072 7 1 0.272100
+ "H3" "H" 0 1 131072 8 1 0.272100
+ "HA" "H1" 0 1 131072 9 1 0.083600
+ "CB" "CT" 0 1 131072 10 6 -0.054500
+ "HB2" "HC" 0 1 131072 11 1 0.044700
+ "HB3" "HC" 0 1 131072 12 1 0.044700
+ "CG" "C" 0 1 131072 13 6 0.667700
+ "OD1" "O" 0 1 131072 14 8 -0.602000
+ "ND2" "N" 0 1 131072 15 7 -0.938600
+ "HD21" "H" 0 1 131072 16 1 0.424000
+ "HD22" "H" 0 1 131072 17 1 0.424000
+!entry.ZN.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
+ "O" "O2" 0 -1 0.0
+ "C" "C" 0 -1 0.0
+ "OXT" "O2" 0 -1 0.0
+ "CA" "CT" 0 -1 0.0
+ "N" "N3" 0 -1 0.0
+ "H1" "H" 0 -1 0.0
+ "H2" "H" 0 -1 0.0
+ "H3" "H" 0 -1 0.0
+ "HA" "H1" 0 -1 0.0
+ "CB" "CT" 0 -1 0.0
+ "HB2" "HC" 0 -1 0.0
+ "HB3" "HC" 0 -1 0.0
+ "CG" "C" 0 -1 0.0
+ "OD1" "O" 0 -1 0.0
+ "ND2" "N" 0 -1 0.0
+ "HD21" "H" 0 -1 0.0
+ "HD22" "H" 0 -1 0.0
+!entry.ZN.unit.boundbox array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZN.unit.childsequence single int
+ 2
+!entry.ZN.unit.connect array int
+ 1
+ 15
+!entry.ZN.unit.connectivity table  int atom1x  int atom2x  int flags
+ 1 2 1
+ 2 3 1
+ 2 4 1
+ 4 5 1
+ 4 9 1
+ 4 10 1
+ 5 6 1
+ 5 7 1
+ 5 8 1
+ 10 11 1
+ 10 12 1
+ 10 13 1
+ 13 14 1
+ 13 15 1
+ 15 16 1
+ 15 17 1
+!entry.ZN.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
+ "U" 0 "R" 1
+ "R" 1 "A" 1
+ "R" 1 "A" 2
+ "R" 1 "A" 3
+ "R" 1 "A" 4
+ "R" 1 "A" 5
+ "R" 1 "A" 6
+ "R" 1 "A" 7
+ "R" 1 "A" 8
+ "R" 1 "A" 9
+ "R" 1 "A" 10
+ "R" 1 "A" 11
+ "R" 1 "A" 12
+ "R" 1 "A" 13
+ "R" 1 "A" 14
+ "R" 1 "A" 15
+ "R" 1 "A" 16
+ "R" 1 "A" 17
+!entry.ZN.unit.name single str
+ "ZN"
+!entry.ZN.unit.positions table  dbl x  dbl y  dbl z
+ 3.536914 1.422858 1.933042E-06
+ 2.334788 1.149679 -0.054984
+ 1.745716 0.109528 -0.277998
+ 1.417396 2.395036 0.231037
+ 2.353374 3.572011 0.094010
+ 3.273681 3.096514 0.197062
+ 2.209995 4.299810 0.772078
+ 2.318613 3.977909 -0.826906
+ 1.129520 2.371501 1.273773
+ 0.190949 2.552760 -0.675075
+ -0.046054 3.599510 -0.820101
+ 0.395764 2.107209 -1.642939
+ -1.087312 1.939168 -0.102891
+ -2.065964 2.621600 0.051172
+ -1.016873 0.637147 0.197149
+ -1.832306 0.193479 0.555272
+ -0.174932 0.115739 0.038159
+!entry.ZN.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
+ 1 15 0 0 0 0
+!entry.ZN.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
+ "ZN" 1 18 1 "?" 0
+!entry.ZN.unit.residuesPdbSequenceNumber array int
+ 0
+!entry.ZN.unit.solventcap array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZN.unit.velocities table  dbl x  dbl y  dbl z
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+!entry.ZP.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
+ "N" "N3" 0 1 131072 1 7 -0.102500
+ "H2" "H" 0 1 131072 2 1 0.225800
+ "H3" "H" 0 1 131072 3 1 0.225800
+ "CD" "CT" 0 1 131072 4 6 -0.045300
+ "HD2" "H1" 0 1 131072 5 1 0.093800
+ "HD3" "H1" 0 1 131072 6 1 0.093800
+ "CG" "CT" 0 1 131072 7 6 0.011500
+ "HG2" "HC" 0 1 131072 8 1 0.017000
+ "HG3" "HC" 0 1 131072 9 1 0.017000
+ "CB" "CT" 0 1 131072 10 6 -0.068200
+ "HB2" "HC" 0 1 131072 11 1 0.066300
+ "HB3" "HC" 0 1 131072 12 1 0.066300
+ "CA" "CT" 0 1 131072 13 6 -0.001500
+ "HA" "H1" 0 1 131072 14 1 0.077400
+ "C" "C" 0 1 131072 15 6 0.721800
+ "O" "O2" 0 1 131072 16 8 -0.699500
+ "OXT" "O2" 0 1 131072 17 8 -0.699500
+!entry.ZP.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
+ "N" "N3" 0 -1 0.0
+ "H2" "H" 0 -1 0.0
+ "H3" "H" 0 -1 0.0
+ "CD" "CT" 0 -1 0.0
+ "HD2" "H1" 0 -1 0.0
+ "HD3" "H1" 0 -1 0.0
+ "CG" "CT" 0 -1 0.0
+ "HG2" "HC" 0 -1 0.0
+ "HG3" "HC" 0 -1 0.0
+ "CB" "CT" 0 -1 0.0
+ "HB2" "HC" 0 -1 0.0
+ "HB3" "HC" 0 -1 0.0
+ "CA" "CT" 0 -1 0.0
+ "HA" "H1" 0 -1 0.0
+ "C" "C" 0 -1 0.0
+ "O" "O2" 0 -1 0.0
+ "OXT" "O2" 0 -1 0.0
+!entry.ZP.unit.boundbox array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZP.unit.childsequence single int
+ 2
+!entry.ZP.unit.connect array int
+ 1
+ 17
+!entry.ZP.unit.connectivity table  int atom1x  int atom2x  int flags
+ 1 2 1
+ 1 3 1
+ 1 4 1
+ 1 13 1
+ 4 5 1
+ 4 6 1
+ 4 7 1
+ 7 8 1
+ 7 9 1
+ 7 10 1
+ 10 11 1
+ 10 12 1
+ 10 13 1
+ 13 14 1
+ 13 15 1
+ 15 16 1
+ 15 17 1
+!entry.ZP.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
+ "U" 0 "R" 1
+ "R" 1 "A" 1
+ "R" 1 "A" 2
+ "R" 1 "A" 3
+ "R" 1 "A" 4
+ "R" 1 "A" 5
+ "R" 1 "A" 6
+ "R" 1 "A" 7
+ "R" 1 "A" 8
+ "R" 1 "A" 9
+ "R" 1 "A" 10
+ "R" 1 "A" 11
+ "R" 1 "A" 12
+ "R" 1 "A" 13
+ "R" 1 "A" 14
+ "R" 1 "A" 15
+ "R" 1 "A" 16
+ "R" 1 "A" 17
+!entry.ZP.unit.name single str
+ "ZP"
+!entry.ZP.unit.positions table  dbl x  dbl y  dbl z
+ 3.536914 1.422858 1.933042E-06
+ 2.785958 0.787319 -0.331059
+ 3.915612 1.108489 0.876235
+ 4.599686 1.629885 -1.022140
+ 4.136071 1.467030 -1.985001
+ 5.396721 0.914659 -0.882185
+ 4.988845 3.090274 -0.826189
+ 5.505128 3.487260 -1.690237
+ 5.654832 3.181559 0.028034
+ 3.645861 3.783573 -0.552280
+ 3.176168 4.110738 -1.470471
+ 3.759218 4.655874 0.077773
+ 2.762912 2.713961 0.114692
+ 2.582583 2.909586 1.161407
+ 1.398380 2.444352 -0.611343
+ 1.257619 1.253929 -0.936370
+ 0.704312 3.424318 -0.751408
+!entry.ZP.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
+ 1 17 0 0 0 0
+!entry.ZP.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
+ "ZP" 1 18 1 "?" 0
+!entry.ZP.unit.residuesPdbSequenceNumber array int
+ 0
+!entry.ZP.unit.solventcap array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZP.unit.velocities table  dbl x  dbl y  dbl z
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
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+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+!entry.ZQ.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
+ "O" "O2" 0 1 131072 1 8 -0.704000
+ "C" "C" 0 1 131072 2 6 0.752100
+ "OXT" "O2" 0 1 131072 3 8 -0.704000
+ "CA" "CT" 0 1 131072 4 6 0.042100
+ "N" "N3" 0 1 131072 5 7 -0.318200
+ "H1" "H" 0 1 131072 6 1 0.271400
+ "H2" "H" 0 1 131072 7 1 0.271400
+ "H3" "H" 0 1 131072 8 1 0.271400
+ "HA" "H1" 0 1 131072 9 1 0.069300
+ "CB" "CT" 0 1 131072 10 6 -0.020500
+ "HB2" "HC" 0 1 131072 11 1 0.032200
+ "HB3" "HC" 0 1 131072 12 1 0.032200
+ "CG" "CT" 0 1 131072 13 6 -0.190900
+ "HG2" "HC" 0 1 131072 14 1 0.085600
+ "HG3" "HC" 0 1 131072 15 1 0.085600
+ "CD" "C" 0 1 131072 16 6 0.805900
+ "OE1" "O" 0 1 131072 17 8 -0.614500
+ "NE2" "N" 0 1 131072 18 7 -1.020900
+ "HE21" "H" 0 1 131072 19 1 0.426900
+ "HE22" "H" 0 1 131072 20 1 0.426900
+!entry.ZQ.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
+ "O" "O2" 0 -1 0.0
+ "C" "C" 0 -1 0.0
+ "OXT" "O2" 0 -1 0.0
+ "CA" "CT" 0 -1 0.0
+ "N" "N3" 0 -1 0.0
+ "H1" "H" 0 -1 0.0
+ "H2" "H" 0 -1 0.0
+ "H3" "H" 0 -1 0.0
+ "HA" "H1" 0 -1 0.0
+ "CB" "CT" 0 -1 0.0
+ "HB2" "HC" 0 -1 0.0
+ "HB3" "HC" 0 -1 0.0
+ "CG" "CT" 0 -1 0.0
+ "HG2" "HC" 0 -1 0.0
+ "HG3" "HC" 0 -1 0.0
+ "CD" "C" 0 -1 0.0
+ "OE1" "O" 0 -1 0.0
+ "NE2" "N" 0 -1 0.0
+ "HE21" "H" 0 -1 0.0
+ "HE22" "H" 0 -1 0.0
+!entry.ZQ.unit.boundbox array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZQ.unit.childsequence single int
+ 2
+!entry.ZQ.unit.connect array int
+ 1
+ 18
+!entry.ZQ.unit.connectivity table  int atom1x  int atom2x  int flags
+ 1 2 1
+ 2 3 1
+ 2 4 1
+ 4 5 1
+ 4 9 1
+ 4 10 1
+ 5 6 1
+ 5 7 1
+ 5 8 1
+ 10 11 1
+ 10 12 1
+ 10 13 1
+ 13 14 1
+ 13 15 1
+ 13 16 1
+ 16 17 1
+ 16 18 1
+ 18 19 1
+ 18 20 1
+!entry.ZQ.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
+ "U" 0 "R" 1
+ "R" 1 "A" 1
+ "R" 1 "A" 2
+ "R" 1 "A" 3
+ "R" 1 "A" 4
+ "R" 1 "A" 5
+ "R" 1 "A" 6
+ "R" 1 "A" 7
+ "R" 1 "A" 8
+ "R" 1 "A" 9
+ "R" 1 "A" 10
+ "R" 1 "A" 11
+ "R" 1 "A" 12
+ "R" 1 "A" 13
+ "R" 1 "A" 14
+ "R" 1 "A" 15
+ "R" 1 "A" 16
+ "R" 1 "A" 17
+ "R" 1 "A" 18
+ "R" 1 "A" 19
+ "R" 1 "A" 20
+!entry.ZQ.unit.name single str
+ "ZQ"
+!entry.ZQ.unit.positions table  dbl x  dbl y  dbl z
+ 3.536914 1.422858 1.933042E-06
+ 2.479843 1.150974 0.594753
+ 1.908579 0.102476 0.796824
+ 1.777536 2.425501 1.186687
+ 2.713407 3.557242 0.822711
+ 3.441574 2.995523 0.299635
+ 3.120416 4.021858 1.615491
+ 2.293158 4.249398 0.225764
+ 1.758676 2.355483 2.265252
+ 0.381671 2.710972 0.634553
+ 0.054976 3.695905 0.951415
+ 0.422644 2.726073 -0.451569
+ -0.658276 1.690162 1.087469
+ -0.386294 0.702220 0.746298
+ -0.690210 1.642067 2.173937
+ -2.048167 2.074608 0.613415
+ -2.333141 3.187625 0.263580
+ -2.958551 1.074627 0.656400
+ -3.871136 1.256972 0.304315
+ -2.689770 0.128099 0.797385
+!entry.ZQ.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
+ 1 18 0 0 0 0
+!entry.ZQ.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
+ "ZQ" 1 21 1 "?" 0
+!entry.ZQ.unit.residuesPdbSequenceNumber array int
+ 0
+!entry.ZQ.unit.solventcap array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZQ.unit.velocities table  dbl x  dbl y  dbl z
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
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+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+!entry.ZR.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
+ "O" "O2" 0 1 131072 1 8 -0.671700
+ "C" "C" 0 1 131072 2 6 0.700300
+ "OXT" "O2" 0 1 131072 3 8 -0.671700
+ "CA" "CT" 0 1 131072 4 6 0.055500
+ "N" "N3" 0 1 131072 5 7 -0.274200
+ "H1" "H" 0 1 131072 6 1 0.272100
+ "H2" "H" 0 1 131072 7 1 0.272100
+ "H3" "H" 0 1 131072 8 1 0.272100
+ "HA" "H1" 0 1 131072 9 1 0.071000
+ "CB" "CT" 0 1 131072 10 6 -0.013200
+ "HB2" "HC" 0 1 131072 11 1 0.012400
+ "HB3" "HC" 0 1 131072 12 1 0.012400
+ "CG" "CT" 0 1 131072 13 6 0.000600
+ "HG2" "HC" 0 1 131072 14 1 0.037600
+ "HG3" "HC" 0 1 131072 15 1 0.037600
+ "CD" "CT" 0 1 131072 16 6 0.040400
+ "HD2" "H1" 0 1 131072 17 1 0.070200
+ "HD3" "H1" 0 1 131072 18 1 0.070200
+ "NE" "N2" 0 1 131072 19 7 -0.455700
+ "HE" "H" 0 1 131072 20 1 0.327800
+ "CZ" "CA" 0 1 131072 21 6 0.800800
+ "NH1" "N2" 0 1 131072 22 7 -0.882700
+ "HH11" "H" 0 1 131072 23 1 0.449700
+ "HH12" "H" 0 1 131072 24 1 0.449700
+ "NH2" "N2" 0 1 131072 25 7 -0.882700
+ "HH21" "H" 0 1 131072 26 1 0.449700
+ "HH22" "H" 0 1 131072 27 1 0.449700
+!entry.ZR.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
+ "O" "O2" 0 -1 0.0
+ "C" "C" 0 -1 0.0
+ "OXT" "O2" 0 -1 0.0
+ "CA" "CT" 0 -1 0.0
+ "N" "N3" 0 -1 0.0
+ "H1" "H" 0 -1 0.0
+ "H2" "H" 0 -1 0.0
+ "H3" "H" 0 -1 0.0
+ "HA" "H1" 0 -1 0.0
+ "CB" "CT" 0 -1 0.0
+ "HB2" "HC" 0 -1 0.0
+ "HB3" "HC" 0 -1 0.0
+ "CG" "CT" 0 -1 0.0
+ "HG2" "HC" 0 -1 0.0
+ "HG3" "HC" 0 -1 0.0
+ "CD" "CT" 0 -1 0.0
+ "HD2" "H1" 0 -1 0.0
+ "HD3" "H1" 0 -1 0.0
+ "NE" "N2" 0 -1 0.0
+ "HE" "H" 0 -1 0.0
+ "CZ" "CA" 0 -1 0.0
+ "NH1" "N2" 0 -1 0.0
+ "HH11" "H" 0 -1 0.0
+ "HH12" "H" 0 -1 0.0
+ "NH2" "N2" 0 -1 0.0
+ "HH21" "H" 0 -1 0.0
+ "HH22" "H" 0 -1 0.0
+!entry.ZR.unit.boundbox array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZR.unit.childsequence single int
+ 2
+!entry.ZR.unit.connect array int
+ 1
+ 25
+!entry.ZR.unit.connectivity table  int atom1x  int atom2x  int flags
+ 1 2 1
+ 2 3 1
+ 2 4 1
+ 4 5 1
+ 4 9 1
+ 4 10 1
+ 5 6 1
+ 5 7 1
+ 5 8 1
+ 10 11 1
+ 10 12 1
+ 10 13 1
+ 13 14 1
+ 13 15 1
+ 13 16 1
+ 16 17 1
+ 16 18 1
+ 16 19 1
+ 19 20 1
+ 19 21 1
+ 21 22 1
+ 21 25 1
+ 22 23 1
+ 22 24 1
+ 25 26 1
+ 25 27 1
+!entry.ZR.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
+ "U" 0 "R" 1
+ "R" 1 "A" 1
+ "R" 1 "A" 2
+ "R" 1 "A" 3
+ "R" 1 "A" 4
+ "R" 1 "A" 5
+ "R" 1 "A" 6
+ "R" 1 "A" 7
+ "R" 1 "A" 8
+ "R" 1 "A" 9
+ "R" 1 "A" 10
+ "R" 1 "A" 11
+ "R" 1 "A" 12
+ "R" 1 "A" 13
+ "R" 1 "A" 14
+ "R" 1 "A" 15
+ "R" 1 "A" 16
+ "R" 1 "A" 17
+ "R" 1 "A" 18
+ "R" 1 "A" 19
+ "R" 1 "A" 20
+ "R" 1 "A" 21
+ "R" 1 "A" 22
+ "R" 1 "A" 23
+ "R" 1 "A" 24
+ "R" 1 "A" 25
+ "R" 1 "A" 26
+ "R" 1 "A" 27
+!entry.ZR.unit.name single str
+ "ZR"
+!entry.ZR.unit.positions table  dbl x  dbl y  dbl z
+ 3.536914 1.422858 1.933042E-06
+ 2.392830 1.346682 -0.456097
+ 1.456501 2.117816 -0.459105
+ 2.124519 -0.041453 -1.165896
+ 3.346335 -0.860343 -0.837818
+ 3.951144 -0.104917 -0.422671
+ 3.786232 -1.295610 -1.630957
+ 3.183597 -1.564902 -0.135552
+ 2.128257 0.103570 -2.238126
+ 0.837099 -0.733728 -0.714006
+ 0.839064 -1.777532 -1.020949
+ 0.802034 -0.716784 0.373297
+ -0.396049 -0.024168 -1.284936
+ -0.223129 1.038743 -1.202970
+ -0.515599 -0.277467 -2.335229
+ -1.674991 -0.377466 -0.533197
+ -1.966151 -1.406339 -0.711253
+ -1.534277 -0.226186 0.530931
+ -2.750004 0.509798 -1.006372
+ -2.464340 1.296732 -1.549633
+ -4.011553 0.464436 -0.634494
+ -4.437753 -0.466245 0.208395
+ -3.810702 -1.107910 0.636306
+ -5.398980 -0.537076 0.459476
+ -4.880222 1.346809 -1.114510
+ -4.602423 2.043590 -1.769750
+ -5.825715 1.372041 -0.802384
+!entry.ZR.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
+ 1 25 0 0 0 0
+!entry.ZR.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
+ "ZR" 1 28 1 "?" 0
+!entry.ZR.unit.residuesPdbSequenceNumber array int
+ 0
+!entry.ZR.unit.solventcap array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZR.unit.velocities table  dbl x  dbl y  dbl z
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
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+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+!entry.ZS.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
+ "O" "O2" 0 1 131072 1 8 -0.687500
+ "C" "C" 0 1 131072 2 6 0.730400
+ "OXT" "O2" 0 1 131072 3 8 -0.687500
+ "CA" "CT" 0 1 131072 4 6 0.009000
+ "N" "N3" 0 1 131072 5 7 -0.339900
+ "H1" "H" 0 1 131072 6 1 0.281900
+ "H2" "H" 0 1 131072 7 1 0.281900
+ "H3" "H" 0 1 131072 8 1 0.281900
+ "HA" "H1" 0 1 131072 9 1 0.098600
+ "CB" "CT" 0 1 131072 10 6 0.124900
+ "HB2" "H1" 0 1 131072 11 1 0.052800
+ "HB3" "H1" 0 1 131072 12 1 0.052800
+ "OG" "OH" 0 1 131072 13 8 -0.650900
+ "HG" "HO" 0 1 131072 14 1 0.451600
+!entry.ZS.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
+ "O" "O2" 0 -1 0.0
+ "C" "C" 0 -1 0.0
+ "OXT" "O2" 0 -1 0.0
+ "CA" "CT" 0 -1 0.0
+ "N" "N3" 0 -1 0.0
+ "H1" "H" 0 -1 0.0
+ "H2" "H" 0 -1 0.0
+ "H3" "H" 0 -1 0.0
+ "HA" "H1" 0 -1 0.0
+ "CB" "CT" 0 -1 0.0
+ "HB2" "H1" 0 -1 0.0
+ "HB3" "H1" 0 -1 0.0
+ "OG" "OH" 0 -1 0.0
+ "HG" "HO" 0 -1 0.0
+!entry.ZS.unit.boundbox array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZS.unit.childsequence single int
+ 2
+!entry.ZS.unit.connect array int
+ 1
+ 13
+!entry.ZS.unit.connectivity table  int atom1x  int atom2x  int flags
+ 1 2 1
+ 2 3 1
+ 2 4 1
+ 4 5 1
+ 4 9 1
+ 4 10 1
+ 5 6 1
+ 5 7 1
+ 5 8 1
+ 10 11 1
+ 10 12 1
+ 10 13 1
+ 13 14 1
+!entry.ZS.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
+ "U" 0 "R" 1
+ "R" 1 "A" 1
+ "R" 1 "A" 2
+ "R" 1 "A" 3
+ "R" 1 "A" 4
+ "R" 1 "A" 5
+ "R" 1 "A" 6
+ "R" 1 "A" 7
+ "R" 1 "A" 8
+ "R" 1 "A" 9
+ "R" 1 "A" 10
+ "R" 1 "A" 11
+ "R" 1 "A" 12
+ "R" 1 "A" 13
+ "R" 1 "A" 14
+!entry.ZS.unit.name single str
+ "ZS"
+!entry.ZS.unit.positions table  dbl x  dbl y  dbl z
+ 3.536914 1.422858 1.933042E-06
+ 4.748194 1.266149 -0.195985
+ 5.463240 0.283225 -0.160972
+ 5.484448 2.604164 -0.546889
+ 4.490183 3.677531 -0.185822
+ 3.624125 3.094787 -0.104810
+ 4.397831 4.411068 -0.866572
+ 4.676379 4.093855 0.713104
+ 5.645284 2.659438 -1.613414
+ 6.816517 2.773739 0.184329
+ 7.230540 3.759252 -0.001609
+ 6.649657 2.681405 1.258533
+ 7.728228 1.845517 -0.278648
+ 7.306948 0.987928 -0.224669
+!entry.ZS.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
+ 1 13 0 0 0 0
+!entry.ZS.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
+ "ZS" 1 15 1 "?" 0
+!entry.ZS.unit.residuesPdbSequenceNumber array int
+ 0
+!entry.ZS.unit.solventcap array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZS.unit.velocities table  dbl x  dbl y  dbl z
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+!entry.ZT.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
+ "O" "O2" 0 1 131072 1 8 -0.699500
+ "C" "C" 0 1 131072 2 6 0.726200
+ "OXT" "O2" 0 1 131072 3 8 -0.699500
+ "CA" "CT" 0 1 131072 4 6 -0.022900
+ "N" "N3" 0 1 131072 5 7 -0.308300
+ "H1" "H" 0 1 131072 6 1 0.280500
+ "H2" "H" 0 1 131072 7 1 0.280500
+ "H3" "H" 0 1 131072 8 1 0.280500
+ "HA" "H1" 0 1 131072 9 1 0.079100
+ "CB" "CT" 0 1 131072 10 6 0.302100
+ "HB" "H1" 0 1 131072 11 1 0.039000
+ "CG2" "CT" 0 1 131072 12 6 -0.186600
+ "HG21" "HC" 0 1 131072 13 1 0.053700
+ "HG22" "HC" 0 1 131072 14 1 0.053700
+ "HG23" "HC" 0 1 131072 15 1 0.053700
+ "OG1" "OH" 0 1 131072 16 8 -0.677900
+ "HG1" "HO" 0 1 131072 17 1 0.445700
+!entry.ZT.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
+ "O" "O2" 0 -1 0.0
+ "C" "C" 0 -1 0.0
+ "OXT" "O2" 0 -1 0.0
+ "CA" "CT" 0 -1 0.0
+ "N" "N3" 0 -1 0.0
+ "H1" "H" 0 -1 0.0
+ "H2" "H" 0 -1 0.0
+ "H3" "H" 0 -1 0.0
+ "HA" "H1" 0 -1 0.0
+ "CB" "CT" 0 -1 0.0
+ "HB" "H1" 0 -1 0.0
+ "CG2" "CT" 0 -1 0.0
+ "HG21" "HC" 0 -1 0.0
+ "HG22" "HC" 0 -1 0.0
+ "HG23" "HC" 0 -1 0.0
+ "OG1" "OH" 0 -1 0.0
+ "HG1" "HO" 0 -1 0.0
+!entry.ZT.unit.boundbox array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZT.unit.childsequence single int
+ 2
+!entry.ZT.unit.connect array int
+ 1
+ 16
+!entry.ZT.unit.connectivity table  int atom1x  int atom2x  int flags
+ 1 2 1
+ 2 3 1
+ 2 4 1
+ 4 5 1
+ 4 9 1
+ 4 10 1
+ 5 6 1
+ 5 7 1
+ 5 8 1
+ 10 11 1
+ 10 12 1
+ 10 16 1
+ 12 13 1
+ 12 14 1
+ 12 15 1
+ 16 17 1
+!entry.ZT.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
+ "U" 0 "R" 1
+ "R" 1 "A" 1
+ "R" 1 "A" 2
+ "R" 1 "A" 3
+ "R" 1 "A" 4
+ "R" 1 "A" 5
+ "R" 1 "A" 6
+ "R" 1 "A" 7
+ "R" 1 "A" 8
+ "R" 1 "A" 9
+ "R" 1 "A" 10
+ "R" 1 "A" 11
+ "R" 1 "A" 12
+ "R" 1 "A" 13
+ "R" 1 "A" 14
+ "R" 1 "A" 15
+ "R" 1 "A" 16
+ "R" 1 "A" 17
+!entry.ZT.unit.name single str
+ "ZT"
+!entry.ZT.unit.positions table  dbl x  dbl y  dbl z
+ 3.536914 1.422858 1.933042E-06
+ 4.382489 0.597427 -0.359013
+ 4.358765 -0.611882 -0.474056
+ 5.768023 1.266941 -0.689955
+ 5.771708 2.496833 0.173968
+ 6.281250 3.283819 -0.188033
+ 6.132004 2.249622 1.084558
+ 4.761938 2.687006 0.270003
+ 5.779407 1.595892 -1.720676
+ 6.952374 0.374430 -0.352055
+ 6.843054 -0.512700 -0.960011
+ 8.313190 1.004994 -0.605058
+ 8.473475 1.879952 0.019702
+ 9.094274 0.294713 -0.368133
+ 8.418635 1.299200 -1.645116
+ 6.876997 0.046255 1.013029
+ 6.166261 -0.579013 1.114022
+!entry.ZT.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
+ 1 16 0 0 0 0
+!entry.ZT.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
+ "ZT" 1 18 1 "?" 0
+!entry.ZT.unit.residuesPdbSequenceNumber array int
+ 0
+!entry.ZT.unit.solventcap array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZT.unit.velocities table  dbl x  dbl y  dbl z
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
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+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+!entry.ZV.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
+ "O" "O2" 0 1 131072 1 8 -0.698600
+ "C" "C" 0 1 131072 2 6 0.760700
+ "OXT" "O2" 0 1 131072 3 8 -0.698600
+ "CA" "CT" 0 1 131072 4 6 -0.012900
+ "N" "N3" 0 1 131072 5 7 -0.438600
+ "H1" "H" 0 1 131072 6 1 0.302400
+ "H2" "H" 0 1 131072 7 1 0.302400
+ "H3" "H" 0 1 131072 8 1 0.302400
+ "HA" "H1" 0 1 131072 9 1 0.095700
+ "CB" "CT" 0 1 131072 10 6 0.164100
+ "HB" "HC" 0 1 131072 11 1 -0.003400
+ "CG1" "CT" 0 1 131072 12 6 -0.405900
+ "HG11" "HC" 0 1 131072 13 1 0.122700
+ "HG12" "HC" 0 1 131072 14 1 0.122700
+ "HG13" "HC" 0 1 131072 15 1 0.122700
+ "CG2" "CT" 0 1 131072 16 6 -0.405900
+ "HG21" "HC" 0 1 131072 17 1 0.122700
+ "HG22" "HC" 0 1 131072 18 1 0.122700
+ "HG23" "HC" 0 1 131072 19 1 0.122700
+!entry.ZV.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
+ "O" "O2" 0 -1 0.0
+ "C" "C" 0 -1 0.0
+ "OXT" "O2" 0 -1 0.0
+ "CA" "CT" 0 -1 0.0
+ "N" "N3" 0 -1 0.0
+ "H1" "H" 0 -1 0.0
+ "H2" "H" 0 -1 0.0
+ "H3" "H" 0 -1 0.0
+ "HA" "H1" 0 -1 0.0
+ "CB" "CT" 0 -1 0.0
+ "HB" "HC" 0 -1 0.0
+ "CG1" "CT" 0 -1 0.0
+ "HG11" "HC" 0 -1 0.0
+ "HG12" "HC" 0 -1 0.0
+ "HG13" "HC" 0 -1 0.0
+ "CG2" "CT" 0 -1 0.0
+ "HG21" "HC" 0 -1 0.0
+ "HG22" "HC" 0 -1 0.0
+ "HG23" "HC" 0 -1 0.0
+!entry.ZV.unit.boundbox array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZV.unit.childsequence single int
+ 2
+!entry.ZV.unit.connect array int
+ 1
+ 16
+!entry.ZV.unit.connectivity table  int atom1x  int atom2x  int flags
+ 1 2 1
+ 2 3 1
+ 2 4 1
+ 4 5 1
+ 4 9 1
+ 4 10 1
+ 5 6 1
+ 5 7 1
+ 5 8 1
+ 10 11 1
+ 10 12 1
+ 10 16 1
+ 12 13 1
+ 12 14 1
+ 12 15 1
+ 16 17 1
+ 16 18 1
+ 16 19 1
+!entry.ZV.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
+ "U" 0 "R" 1
+ "R" 1 "A" 1
+ "R" 1 "A" 2
+ "R" 1 "A" 3
+ "R" 1 "A" 4
+ "R" 1 "A" 5
+ "R" 1 "A" 6
+ "R" 1 "A" 7
+ "R" 1 "A" 8
+ "R" 1 "A" 9
+ "R" 1 "A" 10
+ "R" 1 "A" 11
+ "R" 1 "A" 12
+ "R" 1 "A" 13
+ "R" 1 "A" 14
+ "R" 1 "A" 15
+ "R" 1 "A" 16
+ "R" 1 "A" 17
+ "R" 1 "A" 18
+ "R" 1 "A" 19
+!entry.ZV.unit.name single str
+ "ZV"
+!entry.ZV.unit.positions table  dbl x  dbl y  dbl z
+ 3.536914 1.422858 1.933042E-06
+ 4.569449 0.936982 -0.497813
+ 4.991534 -0.194099 -0.539808
+ 5.467308 2.027577 -1.189754
+ 4.676879 3.306114 -1.008755
+ 3.858608 2.900546 -0.466730
+ 4.366968 3.716694 -1.872123
+ 5.155521 4.007973 -0.471800
+ 5.510684 1.830654 -2.251781
+ 6.889382 2.174297 -0.622636
+ 7.285608 3.119060 -1.000647
+ 6.901295 2.225315 0.910469
+ 6.575227 1.279100 1.324288
+ 7.905055 2.427239 1.269519
+ 6.253751 3.001187 1.313524
+ 7.799326 1.058216 -1.142564
+ 7.851271 1.072325 -2.227229
+ 8.806937 1.196096 -0.761635
+ 7.431229 0.090707 -0.834620
+!entry.ZV.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
+ 1 16 0 0 0 0
+!entry.ZV.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
+ "ZV" 1 20 1 "?" 0
+!entry.ZV.unit.residuesPdbSequenceNumber array int
+ 0
+!entry.ZV.unit.solventcap array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZV.unit.velocities table  dbl x  dbl y  dbl z
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+!entry.ZW.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
+ "OXT" "O2" 0 1 131072 1 8 -0.674800
+ "C" "C" 0 1 131072 2 6 0.724600
+ "O" "O2" 0 1 131072 3 8 -0.719700
+ "CA" "CT" 0 1 131072 4 6 0.075500
+ "N" "N3" 0 1 131072 5 7 -0.290500
+ "H1" "H" 0 1 131072 6 1 0.265900
+ "H2" "H" 0 1 131072 7 1 0.265900
+ "H3" "H" 0 1 131072 8 1 0.265900
+ "HA" "H1" 0 1 131072 9 1 0.066300
+ "CB" "CT" 0 1 131072 10 6 -0.042100
+ "HB2" "HC" 0 1 131072 11 1 0.048600
+ "HB3" "HC" 0 1 131072 12 1 0.048600
+ "CG" "C*" 0 1 131072 13 6 -0.121000
+ "CD1" "CW" 0 1 131072 14 6 -0.167100
+ "HD1" "H4" 0 1 131072 15 1 0.232600
+ "NE1" "NA" 0 1 131072 16 7 -0.338200
+ "HE1" "H" 0 1 131072 17 1 0.346600
+ "CE2" "CN" 0 1 131072 18 6 0.118400
+ "CZ2" "CA" 0 1 131072 19 6 -0.213600
+ "HZ2" "HA" 0 1 131072 20 1 0.147900
+ "CH2" "CA" 0 1 131072 21 6 -0.139900
+ "HH2" "HA" 0 1 131072 22 1 0.139500
+ "CZ3" "CA" 0 1 131072 23 6 -0.197000
+ "HZ3" "HA" 0 1 131072 24 1 0.144000
+ "CE3" "CA" 0 1 131072 25 6 -0.204600
+ "HE3" "HA" 0 1 131072 26 1 0.142200
+ "CD2" "CB" 0 1 131072 27 6 0.076000
+!entry.ZW.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
+ "OXT" "O2" 0 -1 0.0
+ "C" "C" 0 -1 0.0
+ "O" "O2" 0 -1 0.0
+ "CA" "CT" 0 -1 0.0
+ "N" "N3" 0 -1 0.0
+ "H1" "H" 0 -1 0.0
+ "H2" "H" 0 -1 0.0
+ "H3" "H" 0 -1 0.0
+ "HA" "H1" 0 -1 0.0
+ "CB" "CT" 0 -1 0.0
+ "HB2" "HC" 0 -1 0.0
+ "HB3" "HC" 0 -1 0.0
+ "CG" "C*" 0 -1 0.0
+ "CD1" "CW" 0 -1 0.0
+ "HD1" "H4" 0 -1 0.0
+ "NE1" "NA" 0 -1 0.0
+ "HE1" "H" 0 -1 0.0
+ "CE2" "CN" 0 -1 0.0
+ "CZ2" "CA" 0 -1 0.0
+ "HZ2" "HA" 0 -1 0.0
+ "CH2" "CA" 0 -1 0.0
+ "HH2" "HA" 0 -1 0.0
+ "CZ3" "CA" 0 -1 0.0
+ "HZ3" "HA" 0 -1 0.0
+ "CE3" "CA" 0 -1 0.0
+ "HE3" "HA" 0 -1 0.0
+ "CD2" "CB" 0 -1 0.0
+!entry.ZW.unit.boundbox array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZW.unit.childsequence single int
+ 2
+!entry.ZW.unit.connect array int
+ 1
+ 27
+!entry.ZW.unit.connectivity table  int atom1x  int atom2x  int flags
+ 1 2 1
+ 2 3 1
+ 2 4 1
+ 4 5 1
+ 4 9 1
+ 4 10 1
+ 5 6 1
+ 5 7 1
+ 5 8 1
+ 10 11 1
+ 10 12 1
+ 10 13 1
+ 13 14 1
+ 13 27 1
+ 14 15 1
+ 14 16 1
+ 16 17 1
+ 16 18 1
+ 18 19 1
+ 18 27 1
+ 19 20 1
+ 19 21 1
+ 21 22 1
+ 21 23 1
+ 23 24 1
+ 23 25 1
+ 25 26 1
+ 25 27 1
+!entry.ZW.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
+ "U" 0 "R" 1
+ "R" 1 "A" 1
+ "R" 1 "A" 2
+ "R" 1 "A" 3
+ "R" 1 "A" 4
+ "R" 1 "A" 5
+ "R" 1 "A" 6
+ "R" 1 "A" 7
+ "R" 1 "A" 8
+ "R" 1 "A" 9
+ "R" 1 "A" 10
+ "R" 1 "A" 11
+ "R" 1 "A" 12
+ "R" 1 "A" 13
+ "R" 1 "A" 14
+ "R" 1 "A" 15
+ "R" 1 "A" 16
+ "R" 1 "A" 17
+ "R" 1 "A" 18
+ "R" 1 "A" 19
+ "R" 1 "A" 20
+ "R" 1 "A" 21
+ "R" 1 "A" 22
+ "R" 1 "A" 23
+ "R" 1 "A" 24
+ "R" 1 "A" 25
+ "R" 1 "A" 26
+ "R" 1 "A" 27
+!entry.ZW.unit.name single str
+ "ZW"
+!entry.ZW.unit.positions table  dbl x  dbl y  dbl z
+ 3.536914 1.422858 1.933042E-06
+ 3.137847 0.323738 0.311098
+ 2.000402 -0.102497 0.570149
+ 4.232649 -0.799882 0.426062
+ 3.419844 -2.077760 0.386049
+ 2.480048 -1.694515 0.639076
+ 3.736113 -2.795977 1.013874
+ 3.361548 -2.461028 -0.543336
+ 4.668717 -0.760046 1.414404
+ 5.326359 -0.790815 -0.646663
+ 5.674386 -1.809461 -0.804721
+ 4.891553 -0.459495 -1.585048
+ 6.523785 0.049438 -0.288640
+ 6.569261 1.391695 -0.116606
+ 5.766924 2.095200 -0.180608
+ 7.841908 1.782205 0.198507
+ 8.117045 2.716370 0.387445
+ 8.657922 0.683827 0.241502
+ 10.019052 0.581392 0.519496
+ 10.607164 1.451120 0.750411
+ 10.585270 -0.671254 0.489501
+ 11.633378 -0.785282 0.699484
+ 9.816277 -1.805894 0.185434
+ 10.290006 -2.771811 0.166440
+ 8.473301 -1.696442 -0.088535
+ 7.902007 -2.577452 -0.323524
+ 7.869088 -0.434935 -0.061537
+!entry.ZW.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
+ 1 27 0 0 0 0
+!entry.ZW.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
+ "ZW" 1 28 1 "?" 0
+!entry.ZW.unit.residuesPdbSequenceNumber array int
+ 0
+!entry.ZW.unit.solventcap array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZW.unit.velocities table  dbl x  dbl y  dbl z
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
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+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+!entry.ZY.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
+ "O" "O2" 0 1 131072 1 8 -0.662800
+ "C" "C" 0 1 131072 2 6 0.626900
+ "OXT" "O2" 0 1 131072 3 8 -0.662800
+ "CA" "CT" 0 1 131072 4 6 0.250400
+ "N" "N3" 0 1 131072 5 7 -0.512600
+ "H1" "H" 0 1 131072 6 1 0.310700
+ "H2" "H" 0 1 131072 7 1 0.310700
+ "H3" "H" 0 1 131072 8 1 0.310700
+ "HA" "H1" 0 1 131072 9 1 0.038000
+ "CB" "CT" 0 1 131072 10 6 -0.007800
+ "HB2" "HC" 0 1 131072 11 1 0.024000
+ "HB3" "HC" 0 1 131072 12 1 0.024000
+ "CG" "CA" 0 1 131072 13 6 -0.026800
+ "CD1" "CA" 0 1 131072 14 6 -0.198700
+ "HD1" "HA" 0 1 131072 15 1 0.173700
+ "CE1" "CA" 0 1 131072 16 6 -0.203500
+ "HE1" "HA" 0 1 131072 17 1 0.156800
+ "CZ" "C" 0 1 131072 18 6 0.248700
+ "OH" "OH" 0 1 131072 19 8 -0.470700
+ "HH" "HO" 0 1 131072 20 1 0.342800
+ "CE2" "CA" 0 1 131072 21 6 -0.203500
+ "HE2" "HA" 0 1 131072 22 1 0.156800
+ "CD2" "CA" 0 1 131072 23 6 -0.198700
+ "HD2" "HA" 0 1 131072 24 1 0.173700
+!entry.ZY.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
+ "O" "O2" 0 -1 0.0
+ "C" "C" 0 -1 0.0
+ "OXT" "O2" 0 -1 0.0
+ "CA" "CT" 0 -1 0.0
+ "N" "N3" 0 -1 0.0
+ "H1" "H" 0 -1 0.0
+ "H2" "H" 0 -1 0.0
+ "H3" "H" 0 -1 0.0
+ "HA" "H1" 0 -1 0.0
+ "CB" "CT" 0 -1 0.0
+ "HB2" "HC" 0 -1 0.0
+ "HB3" "HC" 0 -1 0.0
+ "CG" "CA" 0 -1 0.0
+ "CD1" "CA" 0 -1 0.0
+ "HD1" "HA" 0 -1 0.0
+ "CE1" "CA" 0 -1 0.0
+ "HE1" "HA" 0 -1 0.0
+ "CZ" "C" 0 -1 0.0
+ "OH" "OH" 0 -1 0.0
+ "HH" "HO" 0 -1 0.0
+ "CE2" "CA" 0 -1 0.0
+ "HE2" "HA" 0 -1 0.0
+ "CD2" "CA" 0 -1 0.0
+ "HD2" "HA" 0 -1 0.0
+!entry.ZY.unit.boundbox array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZY.unit.childsequence single int
+ 2
+!entry.ZY.unit.connect array int
+ 1
+ 23
+!entry.ZY.unit.connectivity table  int atom1x  int atom2x  int flags
+ 1 2 1
+ 2 3 1
+ 2 4 1
+ 4 5 1
+ 4 9 1
+ 4 10 1
+ 5 6 1
+ 5 7 1
+ 5 8 1
+ 10 11 1
+ 10 12 1
+ 10 13 1
+ 13 14 1
+ 13 23 1
+ 14 15 1
+ 14 16 1
+ 16 17 1
+ 16 18 1
+ 18 19 1
+ 18 21 1
+ 19 20 1
+ 21 22 1
+ 21 23 1
+ 23 24 1
+!entry.ZY.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
+ "U" 0 "R" 1
+ "R" 1 "A" 1
+ "R" 1 "A" 2
+ "R" 1 "A" 3
+ "R" 1 "A" 4
+ "R" 1 "A" 5
+ "R" 1 "A" 6
+ "R" 1 "A" 7
+ "R" 1 "A" 8
+ "R" 1 "A" 9
+ "R" 1 "A" 10
+ "R" 1 "A" 11
+ "R" 1 "A" 12
+ "R" 1 "A" 13
+ "R" 1 "A" 14
+ "R" 1 "A" 15
+ "R" 1 "A" 16
+ "R" 1 "A" 17
+ "R" 1 "A" 18
+ "R" 1 "A" 19
+ "R" 1 "A" 20
+ "R" 1 "A" 21
+ "R" 1 "A" 22
+ "R" 1 "A" 23
+ "R" 1 "A" 24
+!entry.ZY.unit.name single str
+ "ZY"
+!entry.ZY.unit.positions table  dbl x  dbl y  dbl z
+ 3.536914 1.422858 1.933042E-06
+ 2.347323 1.286629 -0.329968
+ 1.726934 0.339197 -0.756102
+ 1.521739 2.613212 -0.131947
+ 2.597002 3.670490 -0.008892
+ 3.413039 3.053128 0.222078
+ 2.420725 4.372945 0.687893
+ 2.788172 4.124897 -0.886968
+ 1.042687 2.573304 0.836288
+ 0.499950 2.946360 -1.232130
+ 0.529941 4.013250 -1.438083
+ 0.798897 2.436951 -2.141079
+ -0.929108 2.583744 -0.879199
+ -1.877992 3.573003 -0.681182
+ -1.603901 4.609634 -0.782174
+ -3.193174 3.264595 -0.362239
+ -3.912434 4.052998 -0.217273
+ -3.572770 1.940599 -0.237214
+ -4.835793 1.569313 0.070720
+ -5.393300 2.328385 0.169733
+ -2.636034 0.933512 -0.431176
+ -2.945146 -0.090169 -0.331162
+ -1.332758 1.252905 -0.749141
+ -0.607476 0.473436 -0.890102
+!entry.ZY.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
+ 1 23 0 0 0 0
+!entry.ZY.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
+ "ZY" 1 25 1 "?" 0
+!entry.ZY.unit.residuesPdbSequenceNumber array int
+ 0
+!entry.ZY.unit.solventcap array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZY.unit.velocities table  dbl x  dbl y  dbl z
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+!entry.zaa_improper.parm.angles table  str type1  str type2  str type3  dbl kt  dbl t0  str desc
+ "H1" "CT" "N3" 50.000000 1.911136 ""
+!entry.zaa_improper.parm.torsionOrders array str
+ "0123"
+ "0123"
+ "0123"
+ "0123"
+ "0123"
+ "0123"
+ "0123"
+ "0123"
+ "0123"
+ "0123"
+ "0123"
+ "0123"
+ "0123"
+ "0123"
+ "0123"
+ "0123"
+ "0123"
+ "0123"
+!entry.zaa_improper.parm.torsions table  str type1  str type2  str type3  str type4  int type  dbl kp  int n  dbl p0  str desc
+ "CT" "O2" "C" "O2" 1 10.500000 2 3.141594 ""
+ "CT" "N" "C" "O" 1 10.500000 2 3.141594 ""
+ "N2" "N2" "CA" "N2" 1 10.500000 2 3.141594 ""
+ "C" "H" "N" "H" 1 1.000000 2 3.141594 ""
+ "CC" "CR" "NA" "H" 1 1.000000 2 3.141594 ""
+ "CR" "CW" "NA" "H" 1 1.000000 2 3.141594 ""
+ "CN" "CW" "NA" "H" 1 1.000000 2 3.141594 ""
+ "CA" "CA" "CA" "HA" 1 1.100000 2 3.141594 ""
+ "CA" "CB" "CN" "NA" 1 1.100000 2 3.141594 ""
+ "CA" "CN" "CA" "HA" 1 1.100000 2 3.141594 ""
+ "CA" "CB" "CA" "HA" 1 1.100000 2 3.141594 ""
+ "C" "CA" "CA" "HA" 1 1.100000 2 3.141594 ""
+ "C*" "CA" "CB" "CN" 1 1.100000 2 3.141594 ""
+ "H5" "NA" "CR" "NB" 1 1.100000 2 3.141594 ""
+ "H5" "NA" "CR" "NA" 1 1.100000 2 3.141594 ""
+ "CC" "H4" "CV" "NB" 1 1.100000 2 3.141594 ""
+ "CC" "H4" "CW" "NA" 1 1.100000 2 3.141594 ""
+ "C*" "H4" "CW" "NA" 1 1.100000 2 3.141594 ""
\ No newline at end of file
diff --git a/GMXMMPBSA/data/zaa99SB.frcmod b/GMXMMPBSA/data/zaa99SB.frcmod
new file mode 100644
index 00000000..1f04ee58
--- /dev/null
+++ b/GMXMMPBSA/data/zaa99SB.frcmod
@@ -0,0 +1,4 @@
+ff19SB AA-zwitterion
+ANGL
+H1-CT-N3    50.0      109.50    "gmx_MMPBSA based on doi:10.1007/s00894-014-2478-z"
+H1-CT-N3    50.0      109.50    "gmx_MMPBSA based on doi:10.1007/s00894-014-2478-z"
diff --git a/GMXMMPBSA/data/zaa99SB.off b/GMXMMPBSA/data/zaa99SB.off
new file mode 100644
index 00000000..076ea970
--- /dev/null
+++ b/GMXMMPBSA/data/zaa99SB.off
@@ -0,0 +1,3265 @@
+!!index array str
+ "ZA"
+ "ZC"
+ "ZD"
+ "ZE"
+ "ZF"
+ "ZG"
+ "ZHD"
+ "ZHE"
+ "ZHP"
+ "ZI"
+ "ZK"
+ "ZL"
+ "ZM"
+ "ZN"
+ "ZP"
+ "ZQ"
+ "ZR"
+ "ZS"
+ "ZT"
+ "ZV"
+ "ZW"
+ "ZY"
+!entry.ZA.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
+ "N" "N3" 0 1 131072 1 7 -0.295300
+ "H1" "H" 0 1 131072 2 1 0.258800
+ "H2" "H" 0 1 131072 3 1 0.258800
+ "H3" "H" 0 1 131072 4 1 0.258800
+ "CA" "CT" 0 1 131072 5 6 0.114500
+ "HA" "H1" 0 1 131072 6 1 0.056000
+ "CB" "CT" 0 1 131072 7 6 -0.174200
+ "HB1" "HC" 0 1 131072 8 1 0.062900
+ "HB2" "HC" 0 1 131072 9 1 0.062900
+ "HB3" "HC" 0 1 131072 10 1 0.062900
+ "C" "C" 0 1 131072 11 6 0.714500
+ "O" "O2" 0 1 131072 12 8 -0.690300
+ "OXT" "O2" 0 1 131072 13 8 -0.690300
+!entry.ZA.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
+ "N" "N3" 0 -1 0.0
+ "H1" "H" 0 -1 0.0
+ "H2" "H" 0 -1 0.0
+ "H3" "H" 0 -1 0.0
+ "CA" "CT" 0 -1 0.0
+ "HA" "H1" 0 -1 0.0
+ "CB" "CT" 0 -1 0.0
+ "HB1" "HC" 0 -1 0.0
+ "HB2" "HC" 0 -1 0.0
+ "HB3" "HC" 0 -1 0.0
+ "C" "C" 0 -1 0.0
+ "O" "O2" 0 -1 0.0
+ "OXT" "O2" 0 -1 0.0
+!entry.ZA.unit.boundbox array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZA.unit.childsequence single int
+ 2
+!entry.ZA.unit.connect array int
+ 1
+ 13
+!entry.ZA.unit.connectivity table  int atom1x  int atom2x  int flags
+ 1 2 1
+ 1 3 1
+ 1 4 1
+ 1 5 1
+ 5 6 1
+ 5 7 1
+ 5 11 1
+ 7 8 1
+ 7 9 1
+ 7 10 1
+ 11 12 1
+ 11 13 1
+!entry.ZA.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
+ "U" 0 "R" 1
+ "R" 1 "A" 1
+ "R" 1 "A" 2
+ "R" 1 "A" 3
+ "R" 1 "A" 4
+ "R" 1 "A" 5
+ "R" 1 "A" 6
+ "R" 1 "A" 7
+ "R" 1 "A" 8
+ "R" 1 "A" 9
+ "R" 1 "A" 10
+ "R" 1 "A" 11
+ "R" 1 "A" 12
+ "R" 1 "A" 13
+!entry.ZA.unit.name single str
+ "ZA"
+!entry.ZA.unit.positions table  dbl x  dbl y  dbl z
+ 3.536914 1.422858 1.933042E-06
+ 2.627069 0.941276 -0.272922
+ 3.989917 0.959572 0.768233
+ 4.169085 1.444056 -0.782267
+ 2.952285 2.775916 0.337026
+ 3.033059 2.898089 1.408058
+ 3.659270 3.903434 -0.391098
+ 3.620539 3.757289 -1.467532
+ 3.137560 4.822400 -0.168115
+ 4.696963 4.004382 -0.087127
+ 1.434615 2.636050 -0.043968
+ 1.147835 1.480673 -0.411905
+ 0.780918 3.642512 0.074985
+!entry.ZA.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
+ 1 13 0 0 0 0
+!entry.ZA.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
+ "ZA" 1 14 1 "?" 0
+!entry.ZA.unit.residuesPdbSequenceNumber array int
+ 0
+!entry.ZA.unit.solventcap array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZA.unit.velocities table  dbl x  dbl y  dbl z
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+!entry.ZC.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
+ "O" "O2" 0 1 131072 1 8 -0.666000
+ "C" "C" 0 1 131072 2 6 0.687600
+ "OXT" "O2" 0 1 131072 3 8 -0.666000
+ "CA" "CT" 0 1 131072 4 6 0.208300
+ "N" "N3" 0 1 131072 5 7 -0.166800
+ "H1" "H" 0 1 131072 6 1 0.218000
+ "H2" "H" 0 1 131072 7 1 0.218000
+ "H3" "H" 0 1 131072 8 1 0.218000
+ "HA" "H1" 0 1 131072 9 1 0.012600
+ "CB" "CT" 0 1 131072 10 6 -0.156500
+ "HB2" "H1" 0 1 131072 11 1 0.089100
+ "HB3" "H1" 0 1 131072 12 1 0.089100
+ "SG" "SH" 0 1 131072 13 16 -0.233800
+ "HG" "HS" 0 1 131072 14 1 0.148400
+!entry.ZC.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
+ "O" "O2" 0 -1 0.0
+ "C" "C" 0 -1 0.0
+ "OXT" "O2" 0 -1 0.0
+ "CA" "CT" 0 -1 0.0
+ "N" "N3" 0 -1 0.0
+ "H1" "H" 0 -1 0.0
+ "H2" "H" 0 -1 0.0
+ "H3" "H" 0 -1 0.0
+ "HA" "H1" 0 -1 0.0
+ "CB" "CT" 0 -1 0.0
+ "HB2" "H1" 0 -1 0.0
+ "HB3" "H1" 0 -1 0.0
+ "SG" "SH" 0 -1 0.0
+ "HG" "HS" 0 -1 0.0
+!entry.ZC.unit.boundbox array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZC.unit.childsequence single int
+ 2
+!entry.ZC.unit.connect array int
+ 1
+ 13
+!entry.ZC.unit.connectivity table  int atom1x  int atom2x  int flags
+ 1 2 1
+ 2 3 1
+ 2 4 1
+ 4 5 1
+ 4 9 1
+ 4 10 1
+ 5 6 1
+ 5 7 1
+ 5 8 1
+ 10 11 1
+ 10 12 1
+ 10 13 1
+ 13 14 1
+!entry.ZC.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
+ "U" 0 "R" 1
+ "R" 1 "A" 1
+ "R" 1 "A" 2
+ "R" 1 "A" 3
+ "R" 1 "A" 4
+ "R" 1 "A" 5
+ "R" 1 "A" 6
+ "R" 1 "A" 7
+ "R" 1 "A" 8
+ "R" 1 "A" 9
+ "R" 1 "A" 10
+ "R" 1 "A" 11
+ "R" 1 "A" 12
+ "R" 1 "A" 13
+ "R" 1 "A" 14
+!entry.ZC.unit.name single str
+ "ZC"
+!entry.ZC.unit.positions table  dbl x  dbl y  dbl z
+ 3.536914 1.422858 1.933042E-06
+ 2.299839 1.300493 0.047012
+ 1.561548 0.357009 -0.100004
+ 1.589344 2.669006 0.357975
+ 2.664260 3.690860 0.069028
+ 3.497359 3.040523 0.085036
+ 2.730831 4.437673 0.736751
+ 2.588543 4.084607 -0.854704
+ 1.386245 2.730620 1.417935
+ 0.326544 2.933710 -0.451221
+ 0.039701 3.974731 -0.368247
+ 0.505879 2.711140 -1.494785
+ -1.073867 1.921879 0.142897
+ -1.950061 2.918606 0.191913
+!entry.ZC.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
+ 1 13 0 0 0 0
+!entry.ZC.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
+ "ZC" 1 15 1 "?" 0
+!entry.ZC.unit.residuesPdbSequenceNumber array int
+ 0
+!entry.ZC.unit.solventcap array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZC.unit.velocities table  dbl x  dbl y  dbl z
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+!entry.ZD.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
+ "O" "O2" 0 1 131072 1 8 -0.744600
+ "C" "C" 0 1 131072 2 6 0.705200
+ "OXT" "O2" 0 1 131072 3 8 -0.744600
+ "CA" "CT" 0 1 131072 4 6 0.044700
+ "N" "N3" 0 1 131072 5 7 -0.194600
+ "H1" "H" 0 1 131072 6 1 0.214900
+ "H2" "H" 0 1 131072 7 1 0.214900
+ "H3" "H" 0 1 131072 8 1 0.214900
+ "HA" "H1" 0 1 131072 9 1 0.040300
+ "CB" "CT" 0 1 131072 10 6 -0.057500
+ "HB2" "HC" 0 1 131072 11 1 0.032400
+ "HB3" "HC" 0 1 131072 12 1 0.032400
+ "CG" "C" 0 1 131072 13 6 0.719400
+ "OD1" "O2" 0 1 131072 14 8 -0.738900
+ "OD2" "O2" 0 1 131072 15 8 -0.738900
+!entry.ZD.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
+ "O" "O2" 0 -1 0.0
+ "C" "C" 0 -1 0.0
+ "OXT" "O2" 0 -1 0.0
+ "CA" "CT" 0 -1 0.0
+ "N" "N3" 0 -1 0.0
+ "H1" "H" 0 -1 0.0
+ "H2" "H" 0 -1 0.0
+ "H3" "H" 0 -1 0.0
+ "HA" "H1" 0 -1 0.0
+ "CB" "CT" 0 -1 0.0
+ "HB2" "HC" 0 -1 0.0
+ "HB3" "HC" 0 -1 0.0
+ "CG" "C" 0 -1 0.0
+ "OD1" "O2" 0 -1 0.0
+ "OD2" "O2" 0 -1 0.0
+!entry.ZD.unit.boundbox array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZD.unit.childsequence single int
+ 2
+!entry.ZD.unit.connect array int
+ 1
+ 15
+!entry.ZD.unit.connectivity table  int atom1x  int atom2x  int flags
+ 1 2 1
+ 2 3 1
+ 2 4 1
+ 4 5 1
+ 4 9 1
+ 4 10 1
+ 5 6 1
+ 5 7 1
+ 5 8 1
+ 10 11 1
+ 10 12 1
+ 10 13 1
+ 13 14 1
+ 13 15 1
+!entry.ZD.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
+ "U" 0 "R" 1
+ "R" 1 "A" 1
+ "R" 1 "A" 2
+ "R" 1 "A" 3
+ "R" 1 "A" 4
+ "R" 1 "A" 5
+ "R" 1 "A" 6
+ "R" 1 "A" 7
+ "R" 1 "A" 8
+ "R" 1 "A" 9
+ "R" 1 "A" 10
+ "R" 1 "A" 11
+ "R" 1 "A" 12
+ "R" 1 "A" 13
+ "R" 1 "A" 14
+ "R" 1 "A" 15
+!entry.ZD.unit.name single str
+ "ZD"
+!entry.ZD.unit.positions table  dbl x  dbl y  dbl z
+ 3.536914 1.422858 1.933042E-06
+ 3.015277 2.296863 -0.709991
+ 3.433176 3.377475 -1.088938
+ 1.569194 1.948199 -1.169911
+ 1.371973 0.479926 -0.947916
+ 1.972464 0.267033 -0.157782
+ 1.702848 -0.060229 -1.725581
+ 0.332233 0.357970 -0.801916
+ 1.453783 2.141051 -2.228312
+ 0.491921 2.695073 -0.377014
+ 0.703130 2.578471 0.685951
+ 0.571950 3.748334 -0.602043
+ -0.963047 2.214375 -0.617011
+ -1.102732 0.966739 -0.755071
+ -1.834489 3.059583 -0.614020
+!entry.ZD.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
+ 1 15 0 0 0 0
+!entry.ZD.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
+ "ZD" 1 16 1 "?" 0
+!entry.ZD.unit.residuesPdbSequenceNumber array int
+ 0
+!entry.ZD.unit.solventcap array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZD.unit.velocities table  dbl x  dbl y  dbl z
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+!entry.ZE.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
+ "O" "O2" 0 1 131072 1 8 -0.731800
+ "C" "C" 0 1 131072 2 6 0.762700
+ "OXT" "O2" 0 1 131072 3 8 -0.731800
+ "CA" "CT" 0 1 131072 4 6 0.039200
+ "N" "N3" 0 1 131072 5 7 -0.351100
+ "H1" "H" 0 1 131072 6 1 0.264100
+ "H2" "H" 0 1 131072 7 1 0.264100
+ "H3" "H" 0 1 131072 8 1 0.264100
+ "HA" "H1" 0 1 131072 9 1 0.059600
+ "CB" "CT" 0 1 131072 10 6 -0.014600
+ "HB2" "HC" 0 1 131072 11 1 0.025700
+ "HB3" "HC" 0 1 131072 12 1 0.025700
+ "CG" "CT" 0 1 131072 13 6 -0.131800
+ "HG2" "HC" 0 1 131072 14 1 0.031800
+ "HG3" "HC" 0 1 131072 15 1 0.031800
+ "CD" "C" 0 1 131072 16 6 0.799900
+ "OE1" "O2" 0 1 131072 17 8 -0.803800
+ "OE2" "O2" 0 1 131072 18 8 -0.803800
+!entry.ZE.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
+ "O" "O2" 0 -1 0.0
+ "C" "C" 0 -1 0.0
+ "OXT" "O2" 0 -1 0.0
+ "CA" "CT" 0 -1 0.0
+ "N" "N3" 0 -1 0.0
+ "H1" "H" 0 -1 0.0
+ "H2" "H" 0 -1 0.0
+ "H3" "H" 0 -1 0.0
+ "HA" "H1" 0 -1 0.0
+ "CB" "CT" 0 -1 0.0
+ "HB2" "HC" 0 -1 0.0
+ "HB3" "HC" 0 -1 0.0
+ "CG" "CT" 0 -1 0.0
+ "HG2" "HC" 0 -1 0.0
+ "HG3" "HC" 0 -1 0.0
+ "CD" "C" 0 -1 0.0
+ "OE1" "O2" 0 -1 0.0
+ "OE2" "O2" 0 -1 0.0
+!entry.ZE.unit.boundbox array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZE.unit.childsequence single int
+ 2
+!entry.ZE.unit.connect array int
+ 1
+ 18
+!entry.ZE.unit.connectivity table  int atom1x  int atom2x  int flags
+ 1 2 1
+ 2 3 1
+ 2 4 1
+ 4 5 1
+ 4 9 1
+ 4 10 1
+ 5 6 1
+ 5 7 1
+ 5 8 1
+ 10 11 1
+ 10 12 1
+ 10 13 1
+ 13 14 1
+ 13 15 1
+ 13 16 1
+ 16 17 1
+ 16 18 1
+!entry.ZE.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
+ "U" 0 "R" 1
+ "R" 1 "A" 1
+ "R" 1 "A" 2
+ "R" 1 "A" 3
+ "R" 1 "A" 4
+ "R" 1 "A" 5
+ "R" 1 "A" 6
+ "R" 1 "A" 7
+ "R" 1 "A" 8
+ "R" 1 "A" 9
+ "R" 1 "A" 10
+ "R" 1 "A" 11
+ "R" 1 "A" 12
+ "R" 1 "A" 13
+ "R" 1 "A" 14
+ "R" 1 "A" 15
+ "R" 1 "A" 16
+ "R" 1 "A" 17
+ "R" 1 "A" 18
+!entry.ZE.unit.name single str
+ "ZE"
+!entry.ZE.unit.positions table  dbl x  dbl y  dbl z
+ 3.536914 1.422858 1.933042E-06
+ 4.448906 0.937536 -0.709041
+ 4.683132 -0.204332 -1.026122
+ 5.420032 2.027569 -1.270146
+ 4.664410 3.327422 -1.015117
+ 3.953858 2.960965 -0.332895
+ 4.192780 3.680505 -1.828083
+ 5.251226 4.047768 -0.632007
+ 5.533194 1.918821 -2.339692
+ 6.782454 2.140131 -0.585327
+ 7.212775 3.111299 -0.806421
+ 6.637469 2.096855 0.493111
+ 7.832069 1.122432 -1.019173
+ 7.659989 0.150512 -0.578354
+ 7.778319 0.981244 -2.099663
+ 9.283320 1.607249 -0.700126
+ 10.126101 0.713767 -0.657102
+ 9.422042 2.829909 -0.564101
+!entry.ZE.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
+ 1 18 0 0 0 0
+!entry.ZE.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
+ "ZE" 1 19 1 "?" 0
+!entry.ZE.unit.residuesPdbSequenceNumber array int
+ 0
+!entry.ZE.unit.solventcap array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZE.unit.velocities table  dbl x  dbl y  dbl z
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+!entry.ZE.parm.angles table  str type1  str type2  str type3  dbl kt  dbl t0  str desc
+ "H1" "CT" "N3" 50.000000 1.911136 ""
+!entry.ZF.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
+ "O" "O2" 0 1 131072 1 8 -0.670300
+ "C" "C" 0 1 131072 2 6 0.655300
+ "OXT" "O2" 0 1 131072 3 8 -0.670300
+ "CA" "CT" 0 1 131072 4 6 0.192500
+ "N" "N3" 0 1 131072 5 7 -0.468800
+ "H1" "H" 0 1 131072 6 1 0.303300
+ "H2" "H" 0 1 131072 7 1 0.303300
+ "H3" "H" 0 1 131072 8 1 0.303300
+ "HA" "H1" 0 1 131072 9 1 0.052400
+ "CB" "CT" 0 1 131072 10 6 -0.030500
+ "HB2" "HC" 0 1 131072 11 1 0.037700
+ "HB3" "HC" 0 1 131072 12 1 0.037700
+ "CG" "CA" 0 1 131072 13 6 -0.042600
+ "CD1" "CA" 0 1 131072 14 6 -0.131700
+ "HD1" "HA" 0 1 131072 15 1 0.145100
+ "CE1" "CA" 0 1 131072 16 6 -0.162800
+ "HE1" "HA" 0 1 131072 17 1 0.138600
+ "CZ" "CA" 0 1 131072 18 6 -0.111500
+ "HZ" "HA" 0 1 131072 19 1 0.130100
+ "CE2" "CA" 0 1 131072 20 6 -0.162800
+ "HE2" "HA" 0 1 131072 21 1 0.138600
+ "CD2" "CA" 0 1 131072 22 6 -0.131700
+ "HD2" "HA" 0 1 131072 23 1 0.145100
+!entry.ZF.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
+ "O" "O2" 0 -1 0.0
+ "C" "C" 0 -1 0.0
+ "OXT" "O2" 0 -1 0.0
+ "CA" "CT" 0 -1 0.0
+ "N" "N3" 0 -1 0.0
+ "H1" "H" 0 -1 0.0
+ "H2" "H" 0 -1 0.0
+ "H3" "H" 0 -1 0.0
+ "HA" "H1" 0 -1 0.0
+ "CB" "CT" 0 -1 0.0
+ "HB2" "HC" 0 -1 0.0
+ "HB3" "HC" 0 -1 0.0
+ "CG" "CA" 0 -1 0.0
+ "CD1" "CA" 0 -1 0.0
+ "HD1" "HA" 0 -1 0.0
+ "CE1" "CA" 0 -1 0.0
+ "HE1" "HA" 0 -1 0.0
+ "CZ" "CA" 0 -1 0.0
+ "HZ" "HA" 0 -1 0.0
+ "CE2" "CA" 0 -1 0.0
+ "HE2" "HA" 0 -1 0.0
+ "CD2" "CA" 0 -1 0.0
+ "HD2" "HA" 0 -1 0.0
+!entry.ZF.unit.boundbox array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZF.unit.childsequence single int
+ 2
+!entry.ZF.unit.connect array int
+ 1
+ 22
+!entry.ZF.unit.connectivity table  int atom1x  int atom2x  int flags
+ 1 2 1
+ 2 3 1
+ 2 4 1
+ 4 5 1
+ 4 9 1
+ 4 10 1
+ 5 6 1
+ 5 7 1
+ 5 8 1
+ 10 11 1
+ 10 12 1
+ 10 13 1
+ 13 14 1
+ 13 22 1
+ 14 15 1
+ 14 16 1
+ 16 17 1
+ 16 18 1
+ 18 19 1
+ 18 20 1
+ 20 21 1
+ 20 22 1
+ 22 23 1
+!entry.ZF.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
+ "U" 0 "R" 1
+ "R" 1 "A" 1
+ "R" 1 "A" 2
+ "R" 1 "A" 3
+ "R" 1 "A" 4
+ "R" 1 "A" 5
+ "R" 1 "A" 6
+ "R" 1 "A" 7
+ "R" 1 "A" 8
+ "R" 1 "A" 9
+ "R" 1 "A" 10
+ "R" 1 "A" 11
+ "R" 1 "A" 12
+ "R" 1 "A" 13
+ "R" 1 "A" 14
+ "R" 1 "A" 15
+ "R" 1 "A" 16
+ "R" 1 "A" 17
+ "R" 1 "A" 18
+ "R" 1 "A" 19
+ "R" 1 "A" 20
+ "R" 1 "A" 21
+ "R" 1 "A" 22
+ "R" 1 "A" 23
+!entry.ZF.unit.name single str
+ "ZF"
+!entry.ZF.unit.positions table  dbl x  dbl y  dbl z
+ 3.536914 1.422858 1.933042E-06
+ 2.349919 1.197540 -0.292103
+ 1.783008 0.201846 -0.677959
+ 1.441356 2.469040 -0.096079
+ 2.442282 3.600017 -0.024086
+ 3.305052 3.046840 0.194838
+ 2.236047 4.302311 0.664589
+ 2.576450 4.049349 -0.915236
+ 0.994516 2.415205 0.886772
+ 0.367870 2.704024 -1.172115
+ 0.339866 3.759092 -1.432145
+ 0.652835 2.159665 -2.063943
+ -1.028923 2.293511 -0.742263
+ -2.012046 3.254943 -0.546207
+ -1.785076 4.295069 -0.709158
+ -3.292432 2.894488 -0.153204
+ -4.040646 3.652828 -0.009255
+ -3.601880 1.561034 0.050753
+ -4.593182 1.277200 0.354697
+ -2.625942 0.594769 -0.143278
+ -2.860047 -0.443949 0.011754
+ -1.347477 0.953236 -0.537301
+ -0.588809 0.206431 -0.679360
+!entry.ZF.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
+ 1 22 0 0 0 0
+!entry.ZF.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
+ "ZF" 1 24 1 "?" 0
+!entry.ZF.unit.residuesPdbSequenceNumber array int
+ 0
+!entry.ZF.unit.solventcap array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZF.unit.velocities table  dbl x  dbl y  dbl z
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
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+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+!entry.ZG.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
+ "N" "N3" 0 1 131072 1 7 -0.408600
+ "H1" "H" 0 1 131072 2 1 0.300300
+ "H2" "H" 0 1 131072 3 1 0.300300
+ "H3" "H" 0 1 131072 4 1 0.300300
+ "CA" "CT" 0 1 131072 5 6 -0.026400
+ "HA2" "H1" 0 1 131072 6 1 0.073800
+ "HA3" "H1" 0 1 131072 7 1 0.073800
+ "C" "C" 0 1 131072 8 6 0.835500
+ "O" "O2" 0 1 131072 9 8 -0.724500
+ "OXT" "O2" 0 1 131072 10 8 -0.724500
+!entry.ZG.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
+ "N" "N3" 0 -1 0.0
+ "H1" "H" 0 -1 0.0
+ "H2" "H" 0 -1 0.0
+ "H3" "H" 0 -1 0.0
+ "CA" "CT" 0 -1 0.0
+ "HA2" "H1" 0 -1 0.0
+ "HA3" "H1" 0 -1 0.0
+ "C" "C" 0 -1 0.0
+ "O" "O2" 0 -1 0.0
+ "OXT" "O2" 0 -1 0.0
+!entry.ZG.unit.boundbox array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZG.unit.childsequence single int
+ 2
+!entry.ZG.unit.connect array int
+ 1
+ 10
+!entry.ZG.unit.connectivity table  int atom1x  int atom2x  int flags
+ 1 2 1
+ 1 3 1
+ 1 4 1
+ 1 5 1
+ 5 6 1
+ 5 7 1
+ 5 8 1
+ 8 9 1
+ 8 10 1
+!entry.ZG.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
+ "U" 0 "R" 1
+ "R" 1 "A" 1
+ "R" 1 "A" 2
+ "R" 1 "A" 3
+ "R" 1 "A" 4
+ "R" 1 "A" 5
+ "R" 1 "A" 6
+ "R" 1 "A" 7
+ "R" 1 "A" 8
+ "R" 1 "A" 9
+ "R" 1 "A" 10
+!entry.ZG.unit.name single str
+ "ZG"
+!entry.ZG.unit.positions table  dbl x  dbl y  dbl z
+ 3.536914 1.422858 1.933042E-06
+ 2.684937 2.080058 1.431494E-06
+ 3.547003 0.839047 0.816751
+ 3.547005 0.839046 -0.816747
+ 4.581649 2.500600 1.274456E-06
+ 5.198092 2.414717 0.881400
+ 5.198094 2.414714 -0.881395
+ 3.766152 3.841020 -2.206653E-06
+ 2.537400 3.622680 -3.353461E-06
+ 4.422304 4.849322 -4.687548E-06
+!entry.ZG.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
+ 1 10 0 0 0 0
+!entry.ZG.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
+ "ZG" 1 11 1 "?" 0
+!entry.ZG.unit.residuesPdbSequenceNumber array int
+ 0
+!entry.ZG.unit.solventcap array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZG.unit.velocities table  dbl x  dbl y  dbl z
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+!entry.ZHD.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
+ "O" "O2" 0 1 131072 1 8 -0.694900
+ "C" "C" 0 1 131072 2 6 0.747500
+ "OXT" "O2" 0 1 131072 3 8 -0.694900
+ "CA" "CT" 0 1 131072 4 6 0.004200
+ "N" "N3" 0 1 131072 5 7 -0.204000
+ "H1" "H" 0 1 131072 6 1 0.242000
+ "H2" "H" 0 1 131072 7 1 0.242000
+ "H3" "H" 0 1 131072 8 1 0.242000
+ "HA" "H1" 0 1 131072 9 1 0.075300
+ "CB" "CT" 0 1 131072 10 6 -0.060600
+ "HB2" "HC" 0 1 131072 11 1 0.064600
+ "HB3" "HC" 0 1 131072 12 1 0.064600
+ "CG" "CC" 0 1 131072 13 6 -0.012500
+ "ND1" "NA" 0 1 131072 14 7 -0.386300
+ "HD1" "H" 0 1 131072 15 1 0.326800
+ "CE1" "CR" 0 1 131072 16 6 0.240200
+ "HE1" "H5" 0 1 131072 17 1 0.115500
+ "NE2" "NB" 0 1 131072 18 7 -0.558900
+ "CD2" "CV" 0 1 131072 19 6 0.071500
+ "HD2" "H4" 0 1 131072 20 1 0.175900
+!entry.ZHD.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
+ "O" "O2" 0 -1 0.0
+ "C" "C" 0 -1 0.0
+ "OXT" "O2" 0 -1 0.0
+ "CA" "CT" 0 -1 0.0
+ "N" "N3" 0 -1 0.0
+ "H1" "H" 0 -1 0.0
+ "H2" "H" 0 -1 0.0
+ "H3" "H" 0 -1 0.0
+ "HA" "H1" 0 -1 0.0
+ "CB" "CT" 0 -1 0.0
+ "HB2" "HC" 0 -1 0.0
+ "HB3" "HC" 0 -1 0.0
+ "CG" "CC" 0 -1 0.0
+ "ND1" "NA" 0 -1 0.0
+ "HD1" "H" 0 -1 0.0
+ "CE1" "CR" 0 -1 0.0
+ "HE1" "H5" 0 -1 0.0
+ "NE2" "NB" 0 -1 0.0
+ "CD2" "CV" 0 -1 0.0
+ "HD2" "H4" 0 -1 0.0
+!entry.ZHD.unit.boundbox array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZHD.unit.childsequence single int
+ 2
+!entry.ZHD.unit.connect array int
+ 1
+ 19
+!entry.ZHD.unit.connectivity table  int atom1x  int atom2x  int flags
+ 1 2 1
+ 2 3 1
+ 2 4 1
+ 4 5 1
+ 4 9 1
+ 4 10 1
+ 5 6 1
+ 5 7 1
+ 5 8 1
+ 10 11 1
+ 10 12 1
+ 10 13 1
+ 13 14 1
+ 13 19 1
+ 14 15 1
+ 14 16 1
+ 16 17 1
+ 16 18 1
+ 18 19 1
+ 19 20 1
+!entry.ZHD.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
+ "U" 0 "R" 1
+ "R" 1 "A" 1
+ "R" 1 "A" 2
+ "R" 1 "A" 3
+ "R" 1 "A" 4
+ "R" 1 "A" 5
+ "R" 1 "A" 6
+ "R" 1 "A" 7
+ "R" 1 "A" 8
+ "R" 1 "A" 9
+ "R" 1 "A" 10
+ "R" 1 "A" 11
+ "R" 1 "A" 12
+ "R" 1 "A" 13
+ "R" 1 "A" 14
+ "R" 1 "A" 15
+ "R" 1 "A" 16
+ "R" 1 "A" 17
+ "R" 1 "A" 18
+ "R" 1 "A" 19
+ "R" 1 "A" 20
+!entry.ZHD.unit.name single str
+ "ZHD"
+!entry.ZHD.unit.positions table  dbl x  dbl y  dbl z
+ 3.536914 1.422858 1.933042E-06
+ 2.313062 1.267531 -0.152018
+ 1.648993 0.320486 -0.496934
+ 1.510812 2.580619 0.183871
+ 2.582695 3.645564 0.174874
+ 3.427185 3.014946 0.254909
+ 2.517389 4.318764 0.918219
+ 2.637777 4.133705 -0.704178
+ 1.154948 2.519959 1.202813
+ 0.358856 2.920518 -0.770393
+ 0.227797 4.001358 -0.793408
+ 0.630403 2.611065 -1.774249
+ -0.956851 2.315086 -0.372434
+ -2.104127 3.078799 -0.302449
+ -2.192947 4.042582 -0.524447
+ -3.105733 2.252760 0.067612
+ -4.112159 2.597766 0.190578
+ -2.697537 1.046766 0.248579
+ -1.352897 1.066292 -0.028352
+ -0.744977 0.190048 0.028682
+!entry.ZHD.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
+ 1 19 0 0 0 0
+!entry.ZHD.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
+ "ZHD" 1 21 1 "?" 0
+!entry.ZHD.unit.residuesPdbSequenceNumber array int
+ 0
+!entry.ZHD.unit.solventcap array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZHD.unit.velocities table  dbl x  dbl y  dbl z
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+!entry.ZHE.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
+ "O" "O2" 0 1 131072 1 8 -0.704300
+ "C" "C" 0 1 131072 2 6 0.727600
+ "OXT" "O2" 0 1 131072 3 8 -0.704300
+ "CA" "CT" 0 1 131072 4 6 0.020400
+ "N" "N3" 0 1 131072 5 7 -0.266200
+ "H1" "H" 0 1 131072 6 1 0.259200
+ "H2" "H" 0 1 131072 7 1 0.259200
+ "H3" "H" 0 1 131072 8 1 0.259200
+ "HA" "H1" 0 1 131072 9 1 0.082700
+ "CB" "CT" 0 1 131072 10 6 0.045700
+ "HB2" "HC" 0 1 131072 11 1 0.026100
+ "HB3" "HC" 0 1 131072 12 1 0.026100
+ "CG" "CC" 0 1 131072 13 6 0.198100
+ "ND1" "NB" 0 1 131072 14 7 -0.565100
+ "CE1" "CR" 0 1 131072 15 6 0.179300
+ "HE1" "H5" 0 1 131072 16 1 0.125800
+ "NE2" "NA" 0 1 131072 17 7 -0.250000
+ "HE2" "H" 0 1 131072 18 1 0.316000
+ "CD2" "CW" 0 1 131072 19 6 -0.286300
+ "HD2" "H4" 0 1 131072 20 1 0.250800
+!entry.ZHE.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
+ "O" "O2" 0 -1 0.0
+ "C" "C" 0 -1 0.0
+ "OXT" "O2" 0 -1 0.0
+ "CA" "CT" 0 -1 0.0
+ "N" "N3" 0 -1 0.0
+ "H1" "H" 0 -1 0.0
+ "H2" "H" 0 -1 0.0
+ "H3" "H" 0 -1 0.0
+ "HA" "H1" 0 -1 0.0
+ "CB" "CT" 0 -1 0.0
+ "HB2" "HC" 0 -1 0.0
+ "HB3" "HC" 0 -1 0.0
+ "CG" "CC" 0 -1 0.0
+ "ND1" "NB" 0 -1 0.0
+ "CE1" "CR" 0 -1 0.0
+ "HE1" "H5" 0 -1 0.0
+ "NE2" "NA" 0 -1 0.0
+ "HE2" "H" 0 -1 0.0
+ "CD2" "CW" 0 -1 0.0
+ "HD2" "H4" 0 -1 0.0
+!entry.ZHE.unit.boundbox array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZHE.unit.childsequence single int
+ 2
+!entry.ZHE.unit.connect array int
+ 1
+ 19
+!entry.ZHE.unit.connectivity table  int atom1x  int atom2x  int flags
+ 1 2 1
+ 2 3 1
+ 2 4 1
+ 4 5 1
+ 4 9 1
+ 4 10 1
+ 5 6 1
+ 5 7 1
+ 5 8 1
+ 10 11 1
+ 10 12 1
+ 10 13 1
+ 13 14 1
+ 13 19 1
+ 14 15 1
+ 15 16 1
+ 15 17 1
+ 17 18 1
+ 17 19 1
+ 19 20 1
+!entry.ZHE.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
+ "U" 0 "R" 1
+ "R" 1 "A" 1
+ "R" 1 "A" 2
+ "R" 1 "A" 3
+ "R" 1 "A" 4
+ "R" 1 "A" 5
+ "R" 1 "A" 6
+ "R" 1 "A" 7
+ "R" 1 "A" 8
+ "R" 1 "A" 9
+ "R" 1 "A" 10
+ "R" 1 "A" 11
+ "R" 1 "A" 12
+ "R" 1 "A" 13
+ "R" 1 "A" 14
+ "R" 1 "A" 15
+ "R" 1 "A" 16
+ "R" 1 "A" 17
+ "R" 1 "A" 18
+ "R" 1 "A" 19
+ "R" 1 "A" 20
+!entry.ZHE.unit.name single str
+ "ZHE"
+!entry.ZHE.unit.positions table  dbl x  dbl y  dbl z
+ 3.536914 1.422858 1.933042E-06
+ 4.762791 1.527179 -0.170012
+ 5.463090 2.471626 -0.460052
+ 5.511420 0.162504 0.049991
+ 4.402470 -0.863496 -0.031999
+ 3.577379 -0.247117 0.138994
+ 4.479894 -1.616216 0.627875
+ 4.316229 -1.252568 -0.956788
+ 5.872572 0.124176 1.069218
+ 6.638888 -0.156320 -0.933914
+ 6.767941 -1.232218 -1.005921
+ 6.361239 0.210084 -1.916708
+ 7.977064 0.389282 -0.520862
+ 9.011330 -0.472454 -0.240985
+ 10.013871 0.277414 0.069996
+ 10.989541 -0.066741 0.342989
+ 9.697461 1.585485 0.013026
+ 10.300844 2.349414 0.213968
+ 8.383609 1.669975 -0.365860
+ 7.857044 2.590653 -0.472809
+!entry.ZHE.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
+ 1 19 0 0 0 0
+!entry.ZHE.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
+ "ZHE" 1 21 1 "?" 0
+!entry.ZHE.unit.residuesPdbSequenceNumber array int
+ 0
+!entry.ZHE.unit.solventcap array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZHE.unit.velocities table  dbl x  dbl y  dbl z
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+!entry.ZHP.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
+ "O" "O2" 0 1 131072 1 8 -0.655600
+ "C" "C" 0 1 131072 2 6 0.694100
+ "OXT" "O2" 0 1 131072 3 8 -0.655600
+ "CA" "CT" 0 1 131072 4 6 0.047600
+ "N" "N3" 0 1 131072 5 7 -0.249500
+ "H1" "H" 0 1 131072 6 1 0.275100
+ "H2" "H" 0 1 131072 7 1 0.275100
+ "H3" "H" 0 1 131072 8 1 0.275100
+ "HA" "H1" 0 1 131072 9 1 0.083300
+ "CB" "CT" 0 1 131072 10 6 -0.099700
+ "HB2" "HC" 0 1 131072 11 1 0.089900
+ "HB3" "HC" 0 1 131072 12 1 0.089900
+ "CG" "CC" 0 1 131072 13 6 0.008300
+ "ND1" "NA" 0 1 131072 14 7 -0.134600
+ "HD1" "H" 0 1 131072 15 1 0.347500
+ "CE1" "CR" 0 1 131072 16 6 -0.009400
+ "HE1" "H5" 0 1 131072 17 1 0.251100
+ "NE2" "NA" 0 1 131072 18 7 -0.140400
+ "HE2" "H" 0 1 131072 19 1 0.368300
+ "CD2" "CW" 0 1 131072 20 6 -0.115200
+ "HD2" "H4" 0 1 131072 21 1 0.254700
+!entry.ZHP.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
+ "O" "O2" 0 -1 0.0
+ "C" "C" 0 -1 0.0
+ "OXT" "O2" 0 -1 0.0
+ "CA" "CT" 0 -1 0.0
+ "N" "N3" 0 -1 0.0
+ "H1" "H" 0 -1 0.0
+ "H2" "H" 0 -1 0.0
+ "H3" "H" 0 -1 0.0
+ "HA" "H1" 0 -1 0.0
+ "CB" "CT" 0 -1 0.0
+ "HB2" "HC" 0 -1 0.0
+ "HB3" "HC" 0 -1 0.0
+ "CG" "CC" 0 -1 0.0
+ "ND1" "NA" 0 -1 0.0
+ "HD1" "H" 0 -1 0.0
+ "CE1" "CR" 0 -1 0.0
+ "HE1" "H5" 0 -1 0.0
+ "NE2" "NA" 0 -1 0.0
+ "HE2" "H" 0 -1 0.0
+ "CD2" "CW" 0 -1 0.0
+ "HD2" "H4" 0 -1 0.0
+!entry.ZHP.unit.boundbox array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZHP.unit.childsequence single int
+ 2
+!entry.ZHP.unit.connect array int
+ 1
+ 20
+!entry.ZHP.unit.connectivity table  int atom1x  int atom2x  int flags
+ 1 2 1
+ 2 3 1
+ 2 4 1
+ 4 5 1
+ 4 9 1
+ 4 10 1
+ 5 6 1
+ 5 7 1
+ 5 8 1
+ 10 11 1
+ 10 12 1
+ 10 13 1
+ 13 14 1
+ 13 20 1
+ 14 15 1
+ 14 16 1
+ 16 17 1
+ 16 18 1
+ 18 19 1
+ 18 20 1
+ 20 21 1
+!entry.ZHP.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
+ "U" 0 "R" 1
+ "R" 1 "A" 1
+ "R" 1 "A" 2
+ "R" 1 "A" 3
+ "R" 1 "A" 4
+ "R" 1 "A" 5
+ "R" 1 "A" 6
+ "R" 1 "A" 7
+ "R" 1 "A" 8
+ "R" 1 "A" 9
+ "R" 1 "A" 10
+ "R" 1 "A" 11
+ "R" 1 "A" 12
+ "R" 1 "A" 13
+ "R" 1 "A" 14
+ "R" 1 "A" 15
+ "R" 1 "A" 16
+ "R" 1 "A" 17
+ "R" 1 "A" 18
+ "R" 1 "A" 19
+ "R" 1 "A" 20
+ "R" 1 "A" 21
+!entry.ZHP.unit.name single str
+ "ZHP"
+!entry.ZHP.unit.positions table  dbl x  dbl y  dbl z
+ 3.536914 1.422858 1.933042E-06
+ 4.761959 1.417167 -0.068988
+ 5.587287 2.260627 -0.353951
+ 5.370685 0.004195 0.295051
+ 4.201120 -0.934286 0.167001
+ 3.413128 -0.252030 0.241970
+ 4.146493 -1.653079 0.868705
+ 4.132970 -1.365260 -0.741669
+ 5.647661 0.001715 1.339962
+ 6.546669 -0.432627 -0.586049
+ 6.693744 -1.506619 -0.493019
+ 6.312328 -0.230089 -1.625899
+ 7.858190 0.228753 -0.249096
+ 9.028312 -0.519836 -0.159118
+ 9.101172 -1.507545 -0.282103
+ 10.048609 0.265944 0.096838
+ 11.065032 -0.043065 0.215828
+ 9.594413 1.491743 0.181820
+ 10.155104 2.297118 0.368898
+ 8.230312 1.504170 -0.033203
+ 7.638647 2.392045 -0.023204
+!entry.ZHP.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
+ 1 20 0 0 0 0
+!entry.ZHP.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
+ "ZHP" 1 22 1 "?" 0
+!entry.ZHP.unit.residuesPdbSequenceNumber array int
+ 0
+!entry.ZHP.unit.solventcap array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZHP.unit.velocities table  dbl x  dbl y  dbl z
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+!entry.ZI.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
+ "O" "O2" 0 1 131072 1 8 -0.699100
+ "C" "C" 0 1 131072 2 6 0.762700
+ "OXT" "O2" 0 1 131072 3 8 -0.699100
+ "CA" "CT" 0 1 131072 4 6 -0.041900
+ "N" "N3" 0 1 131072 5 7 -0.386000
+ "H1" "H" 0 1 131072 6 1 0.292200
+ "H2" "H" 0 1 131072 7 1 0.292200
+ "H3" "H" 0 1 131072 8 1 0.292200
+ "HA" "H1" 0 1 131072 9 1 0.096000
+ "CB" "CT" 0 1 131072 10 6 0.042900
+ "HB" "HC" 0 1 131072 11 1 0.013800
+ "CG2" "CT" 0 1 131072 12 6 -0.386300
+ "HG21" "HC" 0 1 131072 13 1 0.124900
+ "HG22" "HC" 0 1 131072 14 1 0.124900
+ "HG23" "HC" 0 1 131072 15 1 0.124900
+ "CG1" "CT" 0 1 131072 16 6 -0.112400
+ "HG12" "HC" 0 1 131072 17 1 0.080700
+ "HG13" "HC" 0 1 131072 18 1 0.080700
+ "CD1" "CT" 0 1 131072 19 6 -0.084300
+ "HD11" "HC" 0 1 131072 20 1 0.027000
+ "HD12" "HC" 0 1 131072 21 1 0.027000
+ "HD13" "HC" 0 1 131072 22 1 0.027000
+!entry.ZI.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
+ "O" "O2" 0 -1 0.0
+ "C" "C" 0 -1 0.0
+ "OXT" "O2" 0 -1 0.0
+ "CA" "CT" 0 -1 0.0
+ "N" "N3" 0 -1 0.0
+ "H1" "H" 0 -1 0.0
+ "H2" "H" 0 -1 0.0
+ "H3" "H" 0 -1 0.0
+ "HA" "H1" 0 -1 0.0
+ "CB" "CT" 0 -1 0.0
+ "HB" "HC" 0 -1 0.0
+ "CG2" "CT" 0 -1 0.0
+ "HG21" "HC" 0 -1 0.0
+ "HG22" "HC" 0 -1 0.0
+ "HG23" "HC" 0 -1 0.0
+ "CG1" "CT" 0 -1 0.0
+ "HG12" "HC" 0 -1 0.0
+ "HG13" "HC" 0 -1 0.0
+ "CD1" "CT" 0 -1 0.0
+ "HD11" "HC" 0 -1 0.0
+ "HD12" "HC" 0 -1 0.0
+ "HD13" "HC" 0 -1 0.0
+!entry.ZI.unit.boundbox array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZI.unit.childsequence single int
+ 2
+!entry.ZI.unit.connect array int
+ 1
+ 19
+!entry.ZI.unit.connectivity table  int atom1x  int atom2x  int flags
+ 1 2 1
+ 2 3 1
+ 2 4 1
+ 4 5 1
+ 4 9 1
+ 4 10 1
+ 5 6 1
+ 5 7 1
+ 5 8 1
+ 10 11 1
+ 10 12 1
+ 10 16 1
+ 12 13 1
+ 12 14 1
+ 12 15 1
+ 16 17 1
+ 16 18 1
+ 16 19 1
+ 19 20 1
+ 19 21 1
+ 19 22 1
+!entry.ZI.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
+ "U" 0 "R" 1
+ "R" 1 "A" 1
+ "R" 1 "A" 2
+ "R" 1 "A" 3
+ "R" 1 "A" 4
+ "R" 1 "A" 5
+ "R" 1 "A" 6
+ "R" 1 "A" 7
+ "R" 1 "A" 8
+ "R" 1 "A" 9
+ "R" 1 "A" 10
+ "R" 1 "A" 11
+ "R" 1 "A" 12
+ "R" 1 "A" 13
+ "R" 1 "A" 14
+ "R" 1 "A" 15
+ "R" 1 "A" 16
+ "R" 1 "A" 17
+ "R" 1 "A" 18
+ "R" 1 "A" 19
+ "R" 1 "A" 20
+ "R" 1 "A" 21
+ "R" 1 "A" 22
+!entry.ZI.unit.name single str
+ "ZI"
+!entry.ZI.unit.positions table  dbl x  dbl y  dbl z
+ 3.536914 1.422858 1.933042E-06
+ 2.445308 1.824742 -0.440932
+ 1.930393 2.917457 -0.450925
+ 1.606446 0.669106 -1.102967
+ 2.501514 -0.543932 -0.963006
+ 3.312355 -0.076565 -0.463179
+ 2.796329 -0.933496 -1.841271
+ 2.106031 -1.277414 -0.401204
+ 1.508031 0.865992 -2.161320
+ 0.222747 0.410461 -0.480874
+ -0.106368 -0.568050 -0.839831
+ 0.292830 0.364584 1.051839
+ 0.504065 1.349340 1.449990
+ -0.641111 0.014965 1.471654
+ 1.071393 -0.305206 1.410958
+ -0.794162 1.442501 -0.996852
+ -0.758158 1.441572 -2.084255
+ -0.482009 2.429122 -0.680840
+ -2.232204 1.166872 -0.559989
+ -2.364387 1.282583 0.509681
+ -2.909345 1.861425 -1.043861
+ -2.547203 0.161602 -0.827903
+!entry.ZI.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
+ 1 19 0 0 0 0
+!entry.ZI.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
+ "ZI" 1 23 1 "?" 0
+!entry.ZI.unit.residuesPdbSequenceNumber array int
+ 0
+!entry.ZI.unit.solventcap array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZI.unit.velocities table  dbl x  dbl y  dbl z
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+!entry.ZK.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
+ "O" "O2" 0 1 131072 1 8 -0.685400
+ "C" "C" 0 1 131072 2 6 0.707400
+ "OXT" "O2" 0 1 131072 3 8 -0.685400
+ "CA" "CT" 0 1 131072 4 6 0.103900
+ "N" "N3" 0 1 131072 5 7 -0.358800
+ "H1" "H" 0 1 131072 6 1 0.311200
+ "H2" "H" 0 1 131072 7 1 0.311200
+ "H3" "H" 0 1 131072 8 1 0.311200
+ "HA" "H1" 0 1 131072 9 1 0.074000
+ "CB" "CT" 0 1 131072 10 6 -0.117700
+ "HB2" "HC" 0 1 131072 11 1 0.056100
+ "HB3" "HC" 0 1 131072 12 1 0.056100
+ "CG" "CT" 0 1 131072 13 6 -0.024800
+ "HG2" "HC" 0 1 131072 14 1 0.051200
+ "HG3" "HC" 0 1 131072 15 1 0.051200
+ "CD" "CT" 0 1 131072 16 6 -0.025900
+ "HD2" "HC" 0 1 131072 17 1 0.046200
+ "HD3" "HC" 0 1 131072 18 1 0.046200
+ "CE" "CT" 0 1 131072 19 6 -0.019200
+ "HE2" "HP" 0 1 131072 20 1 0.084200
+ "HE3" "HP" 0 1 131072 21 1 0.084200
+ "NZ" "N3" 0 1 131072 22 7 -0.150800
+ "HZ1" "H" 0 1 131072 23 1 0.257900
+ "HZ2" "H" 0 1 131072 24 1 0.257900
+ "HZ3" "H" 0 1 131072 25 1 0.257900
+!entry.ZK.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
+ "O" "O2" 0 -1 0.0
+ "C" "C" 0 -1 0.0
+ "OXT" "O2" 0 -1 0.0
+ "CA" "CT" 0 -1 0.0
+ "N" "N3" 0 -1 0.0
+ "H1" "H" 0 -1 0.0
+ "H2" "H" 0 -1 0.0
+ "H3" "H" 0 -1 0.0
+ "HA" "H1" 0 -1 0.0
+ "CB" "CT" 0 -1 0.0
+ "HB2" "HC" 0 -1 0.0
+ "HB3" "HC" 0 -1 0.0
+ "CG" "CT" 0 -1 0.0
+ "HG2" "HC" 0 -1 0.0
+ "HG3" "HC" 0 -1 0.0
+ "CD" "CT" 0 -1 0.0
+ "HD2" "HC" 0 -1 0.0
+ "HD3" "HC" 0 -1 0.0
+ "CE" "CT" 0 -1 0.0
+ "HE2" "HP" 0 -1 0.0
+ "HE3" "HP" 0 -1 0.0
+ "NZ" "N3" 0 -1 0.0
+ "HZ1" "H" 0 -1 0.0
+ "HZ2" "H" 0 -1 0.0
+ "HZ3" "H" 0 -1 0.0
+!entry.ZK.unit.boundbox array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZK.unit.childsequence single int
+ 2
+!entry.ZK.unit.connect array int
+ 1
+ 22
+!entry.ZK.unit.connectivity table  int atom1x  int atom2x  int flags
+ 1 2 1
+ 2 3 1
+ 2 4 1
+ 4 5 1
+ 4 9 1
+ 4 10 1
+ 5 6 1
+ 5 7 1
+ 5 8 1
+ 10 11 1
+ 10 12 1
+ 10 13 1
+ 13 14 1
+ 13 15 1
+ 13 16 1
+ 16 17 1
+ 16 18 1
+ 16 19 1
+ 19 20 1
+ 19 21 1
+ 19 22 1
+ 22 23 1
+ 22 24 1
+ 22 25 1
+!entry.ZK.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
+ "U" 0 "R" 1
+ "R" 1 "A" 1
+ "R" 1 "A" 2
+ "R" 1 "A" 3
+ "R" 1 "A" 4
+ "R" 1 "A" 5
+ "R" 1 "A" 6
+ "R" 1 "A" 7
+ "R" 1 "A" 8
+ "R" 1 "A" 9
+ "R" 1 "A" 10
+ "R" 1 "A" 11
+ "R" 1 "A" 12
+ "R" 1 "A" 13
+ "R" 1 "A" 14
+ "R" 1 "A" 15
+ "R" 1 "A" 16
+ "R" 1 "A" 17
+ "R" 1 "A" 18
+ "R" 1 "A" 19
+ "R" 1 "A" 20
+ "R" 1 "A" 21
+ "R" 1 "A" 22
+ "R" 1 "A" 23
+ "R" 1 "A" 24
+ "R" 1 "A" 25
+!entry.ZK.unit.name single str
+ "ZK"
+!entry.ZK.unit.positions table  dbl x  dbl y  dbl z
+ 3.536914 1.422858 1.933042E-06
+ 3.617849 0.931883 1.118291
+ 4.417609 1.160448 2.032533
+ 2.666294 -0.247639 1.386227
+ 1.452999 0.011017 0.525349
+ 1.816977 0.472499 -0.308290
+ 0.813995 0.657589 0.963184
+ 0.937558 -0.818970 0.277343
+ 2.349252 -0.265245 2.417447
+ 3.302803 -1.588400 0.964249
+ 2.741061 -2.392832 1.427455
+ 3.193054 -1.708592 -0.110497
+ 4.796044 -1.722588 1.333248
+ 4.972088 -1.237357 2.283048
+ 5.008044 -2.774270 1.481267
+ 5.756255 -1.178659 0.241991
+ 6.104970 -2.013371 -0.355261
+ 5.230140 -0.528775 -0.447871
+ 7.000957 -0.441273 0.755023
+ 7.299560 -0.777669 1.736896
+ 7.836557 -0.571763 0.081742
+ 6.764173 1.038295 0.859012
+ 5.906789 1.245684 1.423008
+ 7.552959 1.513600 1.268849
+ 6.598392 1.447993 -0.048041
+!entry.ZK.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
+ 1 22 0 0 0 0
+!entry.ZK.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
+ "ZK" 1 26 1 "?" 0
+!entry.ZK.unit.residuesPdbSequenceNumber array int
+ 0
+!entry.ZK.unit.solventcap array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZK.unit.velocities table  dbl x  dbl y  dbl z
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+!entry.ZL.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
+ "O" "O2" 0 1 131072 1 8 -0.704200
+ "C" "C" 0 1 131072 2 6 0.752500
+ "OXT" "O2" 0 1 131072 3 8 -0.704200
+ "CA" "CT" 0 1 131072 4 6 0.039200
+ "N" "N3" 0 1 131072 5 7 -0.379500
+ "H1" "H" 0 1 131072 6 1 0.286000
+ "H2" "H" 0 1 131072 7 1 0.286000
+ "H3" "H" 0 1 131072 8 1 0.286000
+ "HA" "H1" 0 1 131072 9 1 0.081200
+ "CB" "CT" 0 1 131072 10 6 -0.084400
+ "HB2" "HC" 0 1 131072 11 1 0.020400
+ "HB3" "HC" 0 1 131072 12 1 0.020400
+ "CG" "CT" 0 1 131072 13 6 0.165000
+ "HG" "HC" 0 1 131072 14 1 0.074000
+ "CD1" "CT" 0 1 131072 15 6 -0.200000
+ "HD11" "HC" 0 1 131072 16 1 0.043600
+ "HD12" "HC" 0 1 131072 17 1 0.043600
+ "HD13" "HC" 0 1 131072 18 1 0.043600
+ "CD2" "CT" 0 1 131072 19 6 -0.200000
+ "HD21" "HC" 0 1 131072 20 1 0.043600
+ "HD22" "HC" 0 1 131072 21 1 0.043600
+ "HD23" "HC" 0 1 131072 22 1 0.043600
+!entry.ZL.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
+ "O" "O2" 0 -1 0.0
+ "C" "C" 0 -1 0.0
+ "OXT" "O2" 0 -1 0.0
+ "CA" "CT" 0 -1 0.0
+ "N" "N3" 0 -1 0.0
+ "H1" "H" 0 -1 0.0
+ "H2" "H" 0 -1 0.0
+ "H3" "H" 0 -1 0.0
+ "HA" "H1" 0 -1 0.0
+ "CB" "CT" 0 -1 0.0
+ "HB2" "HC" 0 -1 0.0
+ "HB3" "HC" 0 -1 0.0
+ "CG" "CT" 0 -1 0.0
+ "HG" "HC" 0 -1 0.0
+ "CD1" "CT" 0 -1 0.0
+ "HD11" "HC" 0 -1 0.0
+ "HD12" "HC" 0 -1 0.0
+ "HD13" "HC" 0 -1 0.0
+ "CD2" "CT" 0 -1 0.0
+ "HD21" "HC" 0 -1 0.0
+ "HD22" "HC" 0 -1 0.0
+ "HD23" "HC" 0 -1 0.0
+!entry.ZL.unit.boundbox array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZL.unit.childsequence single int
+ 2
+!entry.ZL.unit.connect array int
+ 1
+ 19
+!entry.ZL.unit.connectivity table  int atom1x  int atom2x  int flags
+ 1 2 1
+ 2 3 1
+ 2 4 1
+ 4 5 1
+ 4 9 1
+ 4 10 1
+ 5 6 1
+ 5 7 1
+ 5 8 1
+ 10 11 1
+ 10 12 1
+ 10 13 1
+ 13 14 1
+ 13 15 1
+ 13 19 1
+ 15 16 1
+ 15 17 1
+ 15 18 1
+ 19 20 1
+ 19 21 1
+ 19 22 1
+!entry.ZL.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
+ "U" 0 "R" 1
+ "R" 1 "A" 1
+ "R" 1 "A" 2
+ "R" 1 "A" 3
+ "R" 1 "A" 4
+ "R" 1 "A" 5
+ "R" 1 "A" 6
+ "R" 1 "A" 7
+ "R" 1 "A" 8
+ "R" 1 "A" 9
+ "R" 1 "A" 10
+ "R" 1 "A" 11
+ "R" 1 "A" 12
+ "R" 1 "A" 13
+ "R" 1 "A" 14
+ "R" 1 "A" 15
+ "R" 1 "A" 16
+ "R" 1 "A" 17
+ "R" 1 "A" 18
+ "R" 1 "A" 19
+ "R" 1 "A" 20
+ "R" 1 "A" 21
+ "R" 1 "A" 22
+!entry.ZL.unit.name single str
+ "ZL"
+!entry.ZL.unit.positions table  dbl x  dbl y  dbl z
+ 3.536914 1.422858 1.933042E-06
+ 2.517334 1.062852 0.617156
+ 1.995192 -0.017483 0.765224
+ 1.786946 2.265707 1.313269
+ 2.799003 3.389792 1.227258
+ 3.460130 2.947835 0.530957
+ 3.290503 3.545661 2.089903
+ 2.425494 4.264782 0.903361
+ 1.617344 2.052392 2.356253
+ 0.502045 2.708314 0.608222
+ 0.133281 3.612764 1.094292
+ 0.756523 2.977769 -0.414705
+ -0.635237 1.671964 0.575219
+ -0.274764 0.805017 0.037458
+ -1.050513 1.213054 1.976636
+ -1.317027 2.058304 2.609443
+ -1.917485 0.563270 1.918626
+ -0.258162 0.650338 2.456829
+ -1.827074 2.261589 -0.183614
+ -1.547525 2.572245 -1.187065
+ -2.622430 1.529349 -0.275584
+ -2.235738 3.127879 0.332410
+!entry.ZL.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
+ 1 19 0 0 0 0
+!entry.ZL.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
+ "ZL" 1 23 1 "?" 0
+!entry.ZL.unit.residuesPdbSequenceNumber array int
+ 0
+!entry.ZL.unit.solventcap array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZL.unit.velocities table  dbl x  dbl y  dbl z
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
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+ 0.0 0.0 0.0
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+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+!entry.ZM.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
+ "O" "O2" 0 1 131072 1 8 -0.717300
+ "C" "C" 0 1 131072 2 6 0.798800
+ "OXT" "O2" 0 1 131072 3 8 -0.717300
+ "CA" "CT" 0 1 131072 4 6 -0.006000
+ "N" "N3" 0 1 131072 5 7 -0.304000
+ "H1" "H" 0 1 131072 6 1 0.269000
+ "H2" "H" 0 1 131072 7 1 0.269000
+ "H3" "H" 0 1 131072 8 1 0.269000
+ "HA" "H1" 0 1 131072 9 1 0.080200
+ "CB" "CT" 0 1 131072 10 6 -0.026200
+ "HB2" "HC" 0 1 131072 11 1 0.068500
+ "HB3" "HC" 0 1 131072 12 1 0.068500
+ "CG" "CT" 0 1 131072 13 6 -0.269700
+ "HG2" "H1" 0 1 131072 14 1 0.169000
+ "HG3" "H1" 0 1 131072 15 1 0.169000
+ "SD" "S" 0 1 131072 16 16 -0.273700
+ "CE" "CT" 0 1 131072 17 6 -0.125200
+ "HE1" "H1" 0 1 131072 18 1 0.092800
+ "HE2" "H1" 0 1 131072 19 1 0.092800
+ "HE3" "H1" 0 1 131072 20 1 0.092800
+!entry.ZM.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
+ "O" "O2" 0 -1 0.0
+ "C" "C" 0 -1 0.0
+ "OXT" "O2" 0 -1 0.0
+ "CA" "CT" 0 -1 0.0
+ "N" "N3" 0 -1 0.0
+ "H1" "H" 0 -1 0.0
+ "H2" "H" 0 -1 0.0
+ "H3" "H" 0 -1 0.0
+ "HA" "H1" 0 -1 0.0
+ "CB" "CT" 0 -1 0.0
+ "HB2" "HC" 0 -1 0.0
+ "HB3" "HC" 0 -1 0.0
+ "CG" "CT" 0 -1 0.0
+ "HG2" "H1" 0 -1 0.0
+ "HG3" "H1" 0 -1 0.0
+ "SD" "S" 0 -1 0.0
+ "CE" "CT" 0 -1 0.0
+ "HE1" "H1" 0 -1 0.0
+ "HE2" "H1" 0 -1 0.0
+ "HE3" "H1" 0 -1 0.0
+!entry.ZM.unit.boundbox array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZM.unit.childsequence single int
+ 2
+!entry.ZM.unit.connect array int
+ 1
+ 17
+!entry.ZM.unit.connectivity table  int atom1x  int atom2x  int flags
+ 1 2 1
+ 2 3 1
+ 2 4 1
+ 4 5 1
+ 4 9 1
+ 4 10 1
+ 5 6 1
+ 5 7 1
+ 5 8 1
+ 10 11 1
+ 10 12 1
+ 10 13 1
+ 13 14 1
+ 13 15 1
+ 13 16 1
+ 16 17 1
+ 17 18 1
+ 17 19 1
+ 17 20 1
+!entry.ZM.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
+ "U" 0 "R" 1
+ "R" 1 "A" 1
+ "R" 1 "A" 2
+ "R" 1 "A" 3
+ "R" 1 "A" 4
+ "R" 1 "A" 5
+ "R" 1 "A" 6
+ "R" 1 "A" 7
+ "R" 1 "A" 8
+ "R" 1 "A" 9
+ "R" 1 "A" 10
+ "R" 1 "A" 11
+ "R" 1 "A" 12
+ "R" 1 "A" 13
+ "R" 1 "A" 14
+ "R" 1 "A" 15
+ "R" 1 "A" 16
+ "R" 1 "A" 17
+ "R" 1 "A" 18
+ "R" 1 "A" 19
+ "R" 1 "A" 20
+!entry.ZM.unit.name single str
+ "ZM"
+!entry.ZM.unit.positions table  dbl x  dbl y  dbl z
+ 3.536914 1.422858 1.933042E-06
+ 4.635543 1.600921 0.557972
+ 5.296584 2.593029 0.752934
+ 5.249176 0.259851 1.105070
+ 4.201986 -0.777253 0.763051
+ 3.510432 -0.130262 0.275834
+ 3.782784 -1.216069 1.564135
+ 4.529290 -1.493572 0.137116
+ 5.317078 0.309973 2.182770
+ 6.594661 -0.134534 0.495174
+ 6.828559 -1.155914 0.788124
+ 6.516617 -0.117683 -0.587887
+ 7.736663 0.780407 0.935056
+ 7.561702 1.783434 0.580924
+ 7.795620 0.809530 2.017060
+ 9.304649 0.144471 0.270127
+ 10.415012 1.488472 0.753072
+ 10.445805 1.601488 1.828713
+ 11.405267 1.232421 0.400146
+ 10.111106 2.422318 0.298874
+!entry.ZM.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
+ 1 17 0 0 0 0
+!entry.ZM.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
+ "ZM" 1 21 1 "?" 0
+!entry.ZM.unit.residuesPdbSequenceNumber array int
+ 0
+!entry.ZM.unit.solventcap array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZM.unit.velocities table  dbl x  dbl y  dbl z
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+!entry.ZN.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
+ "O" "O2" 0 1 131072 1 8 -0.686200
+ "C" "C" 0 1 131072 2 6 0.710200
+ "OXT" "O2" 0 1 131072 3 8 -0.686200
+ "CA" "CT" 0 1 131072 4 6 0.029900
+ "N" "N3" 0 1 131072 5 7 -0.277600
+ "H1" "H" 0 1 131072 6 1 0.272100
+ "H2" "H" 0 1 131072 7 1 0.272100
+ "H3" "H" 0 1 131072 8 1 0.272100
+ "HA" "H1" 0 1 131072 9 1 0.083600
+ "CB" "CT" 0 1 131072 10 6 -0.054500
+ "HB2" "HC" 0 1 131072 11 1 0.044700
+ "HB3" "HC" 0 1 131072 12 1 0.044700
+ "CG" "C" 0 1 131072 13 6 0.667700
+ "OD1" "O" 0 1 131072 14 8 -0.602000
+ "ND2" "N" 0 1 131072 15 7 -0.938600
+ "HD21" "H" 0 1 131072 16 1 0.424000
+ "HD22" "H" 0 1 131072 17 1 0.424000
+!entry.ZN.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
+ "O" "O2" 0 -1 0.0
+ "C" "C" 0 -1 0.0
+ "OXT" "O2" 0 -1 0.0
+ "CA" "CT" 0 -1 0.0
+ "N" "N3" 0 -1 0.0
+ "H1" "H" 0 -1 0.0
+ "H2" "H" 0 -1 0.0
+ "H3" "H" 0 -1 0.0
+ "HA" "H1" 0 -1 0.0
+ "CB" "CT" 0 -1 0.0
+ "HB2" "HC" 0 -1 0.0
+ "HB3" "HC" 0 -1 0.0
+ "CG" "C" 0 -1 0.0
+ "OD1" "O" 0 -1 0.0
+ "ND2" "N" 0 -1 0.0
+ "HD21" "H" 0 -1 0.0
+ "HD22" "H" 0 -1 0.0
+!entry.ZN.unit.boundbox array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZN.unit.childsequence single int
+ 2
+!entry.ZN.unit.connect array int
+ 1
+ 15
+!entry.ZN.unit.connectivity table  int atom1x  int atom2x  int flags
+ 1 2 1
+ 2 3 1
+ 2 4 1
+ 4 5 1
+ 4 9 1
+ 4 10 1
+ 5 6 1
+ 5 7 1
+ 5 8 1
+ 10 11 1
+ 10 12 1
+ 10 13 1
+ 13 14 1
+ 13 15 1
+ 15 16 1
+ 15 17 1
+!entry.ZN.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
+ "U" 0 "R" 1
+ "R" 1 "A" 1
+ "R" 1 "A" 2
+ "R" 1 "A" 3
+ "R" 1 "A" 4
+ "R" 1 "A" 5
+ "R" 1 "A" 6
+ "R" 1 "A" 7
+ "R" 1 "A" 8
+ "R" 1 "A" 9
+ "R" 1 "A" 10
+ "R" 1 "A" 11
+ "R" 1 "A" 12
+ "R" 1 "A" 13
+ "R" 1 "A" 14
+ "R" 1 "A" 15
+ "R" 1 "A" 16
+ "R" 1 "A" 17
+!entry.ZN.unit.name single str
+ "ZN"
+!entry.ZN.unit.positions table  dbl x  dbl y  dbl z
+ 3.536914 1.422858 1.933042E-06
+ 2.334788 1.149679 -0.054984
+ 1.745716 0.109528 -0.277998
+ 1.417396 2.395036 0.231037
+ 2.353374 3.572011 0.094010
+ 3.273681 3.096514 0.197062
+ 2.209995 4.299810 0.772078
+ 2.318613 3.977909 -0.826906
+ 1.129520 2.371501 1.273773
+ 0.190949 2.552760 -0.675075
+ -0.046054 3.599510 -0.820101
+ 0.395764 2.107209 -1.642939
+ -1.087312 1.939168 -0.102891
+ -2.065964 2.621600 0.051172
+ -1.016873 0.637147 0.197149
+ -1.832306 0.193479 0.555272
+ -0.174932 0.115739 0.038159
+!entry.ZN.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
+ 1 15 0 0 0 0
+!entry.ZN.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
+ "ZN" 1 18 1 "?" 0
+!entry.ZN.unit.residuesPdbSequenceNumber array int
+ 0
+!entry.ZN.unit.solventcap array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZN.unit.velocities table  dbl x  dbl y  dbl z
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+!entry.ZP.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
+ "N" "N3" 0 1 131072 1 7 -0.102500
+ "H2" "H" 0 1 131072 2 1 0.225800
+ "H3" "H" 0 1 131072 3 1 0.225800
+ "CD" "CT" 0 1 131072 4 6 -0.045300
+ "HD2" "H1" 0 1 131072 5 1 0.093800
+ "HD3" "H1" 0 1 131072 6 1 0.093800
+ "CG" "CT" 0 1 131072 7 6 0.011500
+ "HG2" "HC" 0 1 131072 8 1 0.017000
+ "HG3" "HC" 0 1 131072 9 1 0.017000
+ "CB" "CT" 0 1 131072 10 6 -0.068200
+ "HB2" "HC" 0 1 131072 11 1 0.066300
+ "HB3" "HC" 0 1 131072 12 1 0.066300
+ "CA" "CT" 0 1 131072 13 6 -0.001500
+ "HA" "H1" 0 1 131072 14 1 0.077400
+ "C" "C" 0 1 131072 15 6 0.721800
+ "O" "O2" 0 1 131072 16 8 -0.699500
+ "OXT" "O2" 0 1 131072 17 8 -0.699500
+!entry.ZP.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
+ "N" "N3" 0 -1 0.0
+ "H2" "H" 0 -1 0.0
+ "H3" "H" 0 -1 0.0
+ "CD" "CT" 0 -1 0.0
+ "HD2" "H1" 0 -1 0.0
+ "HD3" "H1" 0 -1 0.0
+ "CG" "CT" 0 -1 0.0
+ "HG2" "HC" 0 -1 0.0
+ "HG3" "HC" 0 -1 0.0
+ "CB" "CT" 0 -1 0.0
+ "HB2" "HC" 0 -1 0.0
+ "HB3" "HC" 0 -1 0.0
+ "CA" "CT" 0 -1 0.0
+ "HA" "H1" 0 -1 0.0
+ "C" "C" 0 -1 0.0
+ "O" "O2" 0 -1 0.0
+ "OXT" "O2" 0 -1 0.0
+!entry.ZP.unit.boundbox array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZP.unit.childsequence single int
+ 2
+!entry.ZP.unit.connect array int
+ 1
+ 17
+!entry.ZP.unit.connectivity table  int atom1x  int atom2x  int flags
+ 1 2 1
+ 1 3 1
+ 1 4 1
+ 1 13 1
+ 4 5 1
+ 4 6 1
+ 4 7 1
+ 7 8 1
+ 7 9 1
+ 7 10 1
+ 10 11 1
+ 10 12 1
+ 10 13 1
+ 13 14 1
+ 13 15 1
+ 15 16 1
+ 15 17 1
+!entry.ZP.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
+ "U" 0 "R" 1
+ "R" 1 "A" 1
+ "R" 1 "A" 2
+ "R" 1 "A" 3
+ "R" 1 "A" 4
+ "R" 1 "A" 5
+ "R" 1 "A" 6
+ "R" 1 "A" 7
+ "R" 1 "A" 8
+ "R" 1 "A" 9
+ "R" 1 "A" 10
+ "R" 1 "A" 11
+ "R" 1 "A" 12
+ "R" 1 "A" 13
+ "R" 1 "A" 14
+ "R" 1 "A" 15
+ "R" 1 "A" 16
+ "R" 1 "A" 17
+!entry.ZP.unit.name single str
+ "ZP"
+!entry.ZP.unit.positions table  dbl x  dbl y  dbl z
+ 3.536914 1.422858 1.933042E-06
+ 2.785958 0.787319 -0.331059
+ 3.915612 1.108489 0.876235
+ 4.599686 1.629885 -1.022140
+ 4.136071 1.467030 -1.985001
+ 5.396721 0.914659 -0.882185
+ 4.988845 3.090274 -0.826189
+ 5.505128 3.487260 -1.690237
+ 5.654832 3.181559 0.028034
+ 3.645861 3.783573 -0.552280
+ 3.176168 4.110738 -1.470471
+ 3.759218 4.655874 0.077773
+ 2.762912 2.713961 0.114692
+ 2.582583 2.909586 1.161407
+ 1.398380 2.444352 -0.611343
+ 1.257619 1.253929 -0.936370
+ 0.704312 3.424318 -0.751408
+!entry.ZP.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
+ 1 17 0 0 0 0
+!entry.ZP.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
+ "ZP" 1 18 1 "?" 0
+!entry.ZP.unit.residuesPdbSequenceNumber array int
+ 0
+!entry.ZP.unit.solventcap array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZP.unit.velocities table  dbl x  dbl y  dbl z
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+!entry.ZQ.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
+ "O" "O2" 0 1 131072 1 8 -0.704000
+ "C" "C" 0 1 131072 2 6 0.752100
+ "OXT" "O2" 0 1 131072 3 8 -0.704000
+ "CA" "CT" 0 1 131072 4 6 0.042100
+ "N" "N3" 0 1 131072 5 7 -0.318200
+ "H1" "H" 0 1 131072 6 1 0.271400
+ "H2" "H" 0 1 131072 7 1 0.271400
+ "H3" "H" 0 1 131072 8 1 0.271400
+ "HA" "H1" 0 1 131072 9 1 0.069300
+ "CB" "CT" 0 1 131072 10 6 -0.020500
+ "HB2" "HC" 0 1 131072 11 1 0.032200
+ "HB3" "HC" 0 1 131072 12 1 0.032200
+ "CG" "CT" 0 1 131072 13 6 -0.190900
+ "HG2" "HC" 0 1 131072 14 1 0.085600
+ "HG3" "HC" 0 1 131072 15 1 0.085600
+ "CD" "C" 0 1 131072 16 6 0.805900
+ "OE1" "O" 0 1 131072 17 8 -0.614500
+ "NE2" "N" 0 1 131072 18 7 -1.020900
+ "HE21" "H" 0 1 131072 19 1 0.426900
+ "HE22" "H" 0 1 131072 20 1 0.426900
+!entry.ZQ.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
+ "O" "O2" 0 -1 0.0
+ "C" "C" 0 -1 0.0
+ "OXT" "O2" 0 -1 0.0
+ "CA" "CT" 0 -1 0.0
+ "N" "N3" 0 -1 0.0
+ "H1" "H" 0 -1 0.0
+ "H2" "H" 0 -1 0.0
+ "H3" "H" 0 -1 0.0
+ "HA" "H1" 0 -1 0.0
+ "CB" "CT" 0 -1 0.0
+ "HB2" "HC" 0 -1 0.0
+ "HB3" "HC" 0 -1 0.0
+ "CG" "CT" 0 -1 0.0
+ "HG2" "HC" 0 -1 0.0
+ "HG3" "HC" 0 -1 0.0
+ "CD" "C" 0 -1 0.0
+ "OE1" "O" 0 -1 0.0
+ "NE2" "N" 0 -1 0.0
+ "HE21" "H" 0 -1 0.0
+ "HE22" "H" 0 -1 0.0
+!entry.ZQ.unit.boundbox array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZQ.unit.childsequence single int
+ 2
+!entry.ZQ.unit.connect array int
+ 1
+ 18
+!entry.ZQ.unit.connectivity table  int atom1x  int atom2x  int flags
+ 1 2 1
+ 2 3 1
+ 2 4 1
+ 4 5 1
+ 4 9 1
+ 4 10 1
+ 5 6 1
+ 5 7 1
+ 5 8 1
+ 10 11 1
+ 10 12 1
+ 10 13 1
+ 13 14 1
+ 13 15 1
+ 13 16 1
+ 16 17 1
+ 16 18 1
+ 18 19 1
+ 18 20 1
+!entry.ZQ.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
+ "U" 0 "R" 1
+ "R" 1 "A" 1
+ "R" 1 "A" 2
+ "R" 1 "A" 3
+ "R" 1 "A" 4
+ "R" 1 "A" 5
+ "R" 1 "A" 6
+ "R" 1 "A" 7
+ "R" 1 "A" 8
+ "R" 1 "A" 9
+ "R" 1 "A" 10
+ "R" 1 "A" 11
+ "R" 1 "A" 12
+ "R" 1 "A" 13
+ "R" 1 "A" 14
+ "R" 1 "A" 15
+ "R" 1 "A" 16
+ "R" 1 "A" 17
+ "R" 1 "A" 18
+ "R" 1 "A" 19
+ "R" 1 "A" 20
+!entry.ZQ.unit.name single str
+ "ZQ"
+!entry.ZQ.unit.positions table  dbl x  dbl y  dbl z
+ 3.536914 1.422858 1.933042E-06
+ 2.479843 1.150974 0.594753
+ 1.908579 0.102476 0.796824
+ 1.777536 2.425501 1.186687
+ 2.713407 3.557242 0.822711
+ 3.441574 2.995523 0.299635
+ 3.120416 4.021858 1.615491
+ 2.293158 4.249398 0.225764
+ 1.758676 2.355483 2.265252
+ 0.381671 2.710972 0.634553
+ 0.054976 3.695905 0.951415
+ 0.422644 2.726073 -0.451569
+ -0.658276 1.690162 1.087469
+ -0.386294 0.702220 0.746298
+ -0.690210 1.642067 2.173937
+ -2.048167 2.074608 0.613415
+ -2.333141 3.187625 0.263580
+ -2.958551 1.074627 0.656400
+ -3.871136 1.256972 0.304315
+ -2.689770 0.128099 0.797385
+!entry.ZQ.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
+ 1 18 0 0 0 0
+!entry.ZQ.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
+ "ZQ" 1 21 1 "?" 0
+!entry.ZQ.unit.residuesPdbSequenceNumber array int
+ 0
+!entry.ZQ.unit.solventcap array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZQ.unit.velocities table  dbl x  dbl y  dbl z
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
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+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+!entry.ZR.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
+ "O" "O2" 0 1 131072 1 8 -0.671700
+ "C" "C" 0 1 131072 2 6 0.700300
+ "OXT" "O2" 0 1 131072 3 8 -0.671700
+ "CA" "CT" 0 1 131072 4 6 0.055500
+ "N" "N3" 0 1 131072 5 7 -0.274200
+ "H1" "H" 0 1 131072 6 1 0.272100
+ "H2" "H" 0 1 131072 7 1 0.272100
+ "H3" "H" 0 1 131072 8 1 0.272100
+ "HA" "H1" 0 1 131072 9 1 0.071000
+ "CB" "CT" 0 1 131072 10 6 -0.013200
+ "HB2" "HC" 0 1 131072 11 1 0.012400
+ "HB3" "HC" 0 1 131072 12 1 0.012400
+ "CG" "CT" 0 1 131072 13 6 0.000600
+ "HG2" "HC" 0 1 131072 14 1 0.037600
+ "HG3" "HC" 0 1 131072 15 1 0.037600
+ "CD" "CT" 0 1 131072 16 6 0.040400
+ "HD2" "H1" 0 1 131072 17 1 0.070200
+ "HD3" "H1" 0 1 131072 18 1 0.070200
+ "NE" "N2" 0 1 131072 19 7 -0.455700
+ "HE" "H" 0 1 131072 20 1 0.327800
+ "CZ" "CA" 0 1 131072 21 6 0.800800
+ "NH1" "N2" 0 1 131072 22 7 -0.882700
+ "HH11" "H" 0 1 131072 23 1 0.449700
+ "HH12" "H" 0 1 131072 24 1 0.449700
+ "NH2" "N2" 0 1 131072 25 7 -0.882700
+ "HH21" "H" 0 1 131072 26 1 0.449700
+ "HH22" "H" 0 1 131072 27 1 0.449700
+!entry.ZR.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
+ "O" "O2" 0 -1 0.0
+ "C" "C" 0 -1 0.0
+ "OXT" "O2" 0 -1 0.0
+ "CA" "CT" 0 -1 0.0
+ "N" "N3" 0 -1 0.0
+ "H1" "H" 0 -1 0.0
+ "H2" "H" 0 -1 0.0
+ "H3" "H" 0 -1 0.0
+ "HA" "H1" 0 -1 0.0
+ "CB" "CT" 0 -1 0.0
+ "HB2" "HC" 0 -1 0.0
+ "HB3" "HC" 0 -1 0.0
+ "CG" "CT" 0 -1 0.0
+ "HG2" "HC" 0 -1 0.0
+ "HG3" "HC" 0 -1 0.0
+ "CD" "CT" 0 -1 0.0
+ "HD2" "H1" 0 -1 0.0
+ "HD3" "H1" 0 -1 0.0
+ "NE" "N2" 0 -1 0.0
+ "HE" "H" 0 -1 0.0
+ "CZ" "CA" 0 -1 0.0
+ "NH1" "N2" 0 -1 0.0
+ "HH11" "H" 0 -1 0.0
+ "HH12" "H" 0 -1 0.0
+ "NH2" "N2" 0 -1 0.0
+ "HH21" "H" 0 -1 0.0
+ "HH22" "H" 0 -1 0.0
+!entry.ZR.unit.boundbox array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZR.unit.childsequence single int
+ 2
+!entry.ZR.unit.connect array int
+ 1
+ 25
+!entry.ZR.unit.connectivity table  int atom1x  int atom2x  int flags
+ 1 2 1
+ 2 3 1
+ 2 4 1
+ 4 5 1
+ 4 9 1
+ 4 10 1
+ 5 6 1
+ 5 7 1
+ 5 8 1
+ 10 11 1
+ 10 12 1
+ 10 13 1
+ 13 14 1
+ 13 15 1
+ 13 16 1
+ 16 17 1
+ 16 18 1
+ 16 19 1
+ 19 20 1
+ 19 21 1
+ 21 22 1
+ 21 25 1
+ 22 23 1
+ 22 24 1
+ 25 26 1
+ 25 27 1
+!entry.ZR.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
+ "U" 0 "R" 1
+ "R" 1 "A" 1
+ "R" 1 "A" 2
+ "R" 1 "A" 3
+ "R" 1 "A" 4
+ "R" 1 "A" 5
+ "R" 1 "A" 6
+ "R" 1 "A" 7
+ "R" 1 "A" 8
+ "R" 1 "A" 9
+ "R" 1 "A" 10
+ "R" 1 "A" 11
+ "R" 1 "A" 12
+ "R" 1 "A" 13
+ "R" 1 "A" 14
+ "R" 1 "A" 15
+ "R" 1 "A" 16
+ "R" 1 "A" 17
+ "R" 1 "A" 18
+ "R" 1 "A" 19
+ "R" 1 "A" 20
+ "R" 1 "A" 21
+ "R" 1 "A" 22
+ "R" 1 "A" 23
+ "R" 1 "A" 24
+ "R" 1 "A" 25
+ "R" 1 "A" 26
+ "R" 1 "A" 27
+!entry.ZR.unit.name single str
+ "ZR"
+!entry.ZR.unit.positions table  dbl x  dbl y  dbl z
+ 3.536914 1.422858 1.933042E-06
+ 2.392830 1.346682 -0.456097
+ 1.456501 2.117816 -0.459105
+ 2.124519 -0.041453 -1.165896
+ 3.346335 -0.860343 -0.837818
+ 3.951144 -0.104917 -0.422671
+ 3.786232 -1.295610 -1.630957
+ 3.183597 -1.564902 -0.135552
+ 2.128257 0.103570 -2.238126
+ 0.837099 -0.733728 -0.714006
+ 0.839064 -1.777532 -1.020949
+ 0.802034 -0.716784 0.373297
+ -0.396049 -0.024168 -1.284936
+ -0.223129 1.038743 -1.202970
+ -0.515599 -0.277467 -2.335229
+ -1.674991 -0.377466 -0.533197
+ -1.966151 -1.406339 -0.711253
+ -1.534277 -0.226186 0.530931
+ -2.750004 0.509798 -1.006372
+ -2.464340 1.296732 -1.549633
+ -4.011553 0.464436 -0.634494
+ -4.437753 -0.466245 0.208395
+ -3.810702 -1.107910 0.636306
+ -5.398980 -0.537076 0.459476
+ -4.880222 1.346809 -1.114510
+ -4.602423 2.043590 -1.769750
+ -5.825715 1.372041 -0.802384
+!entry.ZR.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
+ 1 25 0 0 0 0
+!entry.ZR.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
+ "ZR" 1 28 1 "?" 0
+!entry.ZR.unit.residuesPdbSequenceNumber array int
+ 0
+!entry.ZR.unit.solventcap array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZR.unit.velocities table  dbl x  dbl y  dbl z
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
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+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+!entry.ZS.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
+ "O" "O2" 0 1 131072 1 8 -0.687500
+ "C" "C" 0 1 131072 2 6 0.730400
+ "OXT" "O2" 0 1 131072 3 8 -0.687500
+ "CA" "CT" 0 1 131072 4 6 0.009000
+ "N" "N3" 0 1 131072 5 7 -0.339900
+ "H1" "H" 0 1 131072 6 1 0.281900
+ "H2" "H" 0 1 131072 7 1 0.281900
+ "H3" "H" 0 1 131072 8 1 0.281900
+ "HA" "H1" 0 1 131072 9 1 0.098600
+ "CB" "CT" 0 1 131072 10 6 0.124900
+ "HB2" "H1" 0 1 131072 11 1 0.052800
+ "HB3" "H1" 0 1 131072 12 1 0.052800
+ "OG" "OH" 0 1 131072 13 8 -0.650900
+ "HG" "HO" 0 1 131072 14 1 0.451600
+!entry.ZS.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
+ "O" "O2" 0 -1 0.0
+ "C" "C" 0 -1 0.0
+ "OXT" "O2" 0 -1 0.0
+ "CA" "CT" 0 -1 0.0
+ "N" "N3" 0 -1 0.0
+ "H1" "H" 0 -1 0.0
+ "H2" "H" 0 -1 0.0
+ "H3" "H" 0 -1 0.0
+ "HA" "H1" 0 -1 0.0
+ "CB" "CT" 0 -1 0.0
+ "HB2" "H1" 0 -1 0.0
+ "HB3" "H1" 0 -1 0.0
+ "OG" "OH" 0 -1 0.0
+ "HG" "HO" 0 -1 0.0
+!entry.ZS.unit.boundbox array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZS.unit.childsequence single int
+ 2
+!entry.ZS.unit.connect array int
+ 1
+ 13
+!entry.ZS.unit.connectivity table  int atom1x  int atom2x  int flags
+ 1 2 1
+ 2 3 1
+ 2 4 1
+ 4 5 1
+ 4 9 1
+ 4 10 1
+ 5 6 1
+ 5 7 1
+ 5 8 1
+ 10 11 1
+ 10 12 1
+ 10 13 1
+ 13 14 1
+!entry.ZS.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
+ "U" 0 "R" 1
+ "R" 1 "A" 1
+ "R" 1 "A" 2
+ "R" 1 "A" 3
+ "R" 1 "A" 4
+ "R" 1 "A" 5
+ "R" 1 "A" 6
+ "R" 1 "A" 7
+ "R" 1 "A" 8
+ "R" 1 "A" 9
+ "R" 1 "A" 10
+ "R" 1 "A" 11
+ "R" 1 "A" 12
+ "R" 1 "A" 13
+ "R" 1 "A" 14
+!entry.ZS.unit.name single str
+ "ZS"
+!entry.ZS.unit.positions table  dbl x  dbl y  dbl z
+ 3.536914 1.422858 1.933042E-06
+ 4.748194 1.266149 -0.195985
+ 5.463240 0.283225 -0.160972
+ 5.484448 2.604164 -0.546889
+ 4.490183 3.677531 -0.185822
+ 3.624125 3.094787 -0.104810
+ 4.397831 4.411068 -0.866572
+ 4.676379 4.093855 0.713104
+ 5.645284 2.659438 -1.613414
+ 6.816517 2.773739 0.184329
+ 7.230540 3.759252 -0.001609
+ 6.649657 2.681405 1.258533
+ 7.728228 1.845517 -0.278648
+ 7.306948 0.987928 -0.224669
+!entry.ZS.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
+ 1 13 0 0 0 0
+!entry.ZS.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
+ "ZS" 1 15 1 "?" 0
+!entry.ZS.unit.residuesPdbSequenceNumber array int
+ 0
+!entry.ZS.unit.solventcap array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZS.unit.velocities table  dbl x  dbl y  dbl z
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+!entry.ZT.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
+ "O" "O2" 0 1 131072 1 8 -0.699500
+ "C" "C" 0 1 131072 2 6 0.726200
+ "OXT" "O2" 0 1 131072 3 8 -0.699500
+ "CA" "CT" 0 1 131072 4 6 -0.022900
+ "N" "N3" 0 1 131072 5 7 -0.308300
+ "H1" "H" 0 1 131072 6 1 0.280500
+ "H2" "H" 0 1 131072 7 1 0.280500
+ "H3" "H" 0 1 131072 8 1 0.280500
+ "HA" "H1" 0 1 131072 9 1 0.079100
+ "CB" "CT" 0 1 131072 10 6 0.302100
+ "HB" "H1" 0 1 131072 11 1 0.039000
+ "CG2" "CT" 0 1 131072 12 6 -0.186600
+ "HG21" "HC" 0 1 131072 13 1 0.053700
+ "HG22" "HC" 0 1 131072 14 1 0.053700
+ "HG23" "HC" 0 1 131072 15 1 0.053700
+ "OG1" "OH" 0 1 131072 16 8 -0.677900
+ "HG1" "HO" 0 1 131072 17 1 0.445700
+!entry.ZT.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
+ "O" "O2" 0 -1 0.0
+ "C" "C" 0 -1 0.0
+ "OXT" "O2" 0 -1 0.0
+ "CA" "CT" 0 -1 0.0
+ "N" "N3" 0 -1 0.0
+ "H1" "H" 0 -1 0.0
+ "H2" "H" 0 -1 0.0
+ "H3" "H" 0 -1 0.0
+ "HA" "H1" 0 -1 0.0
+ "CB" "CT" 0 -1 0.0
+ "HB" "H1" 0 -1 0.0
+ "CG2" "CT" 0 -1 0.0
+ "HG21" "HC" 0 -1 0.0
+ "HG22" "HC" 0 -1 0.0
+ "HG23" "HC" 0 -1 0.0
+ "OG1" "OH" 0 -1 0.0
+ "HG1" "HO" 0 -1 0.0
+!entry.ZT.unit.boundbox array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZT.unit.childsequence single int
+ 2
+!entry.ZT.unit.connect array int
+ 1
+ 16
+!entry.ZT.unit.connectivity table  int atom1x  int atom2x  int flags
+ 1 2 1
+ 2 3 1
+ 2 4 1
+ 4 5 1
+ 4 9 1
+ 4 10 1
+ 5 6 1
+ 5 7 1
+ 5 8 1
+ 10 11 1
+ 10 12 1
+ 10 16 1
+ 12 13 1
+ 12 14 1
+ 12 15 1
+ 16 17 1
+!entry.ZT.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
+ "U" 0 "R" 1
+ "R" 1 "A" 1
+ "R" 1 "A" 2
+ "R" 1 "A" 3
+ "R" 1 "A" 4
+ "R" 1 "A" 5
+ "R" 1 "A" 6
+ "R" 1 "A" 7
+ "R" 1 "A" 8
+ "R" 1 "A" 9
+ "R" 1 "A" 10
+ "R" 1 "A" 11
+ "R" 1 "A" 12
+ "R" 1 "A" 13
+ "R" 1 "A" 14
+ "R" 1 "A" 15
+ "R" 1 "A" 16
+ "R" 1 "A" 17
+!entry.ZT.unit.name single str
+ "ZT"
+!entry.ZT.unit.positions table  dbl x  dbl y  dbl z
+ 3.536914 1.422858 1.933042E-06
+ 4.382489 0.597427 -0.359013
+ 4.358765 -0.611882 -0.474056
+ 5.768023 1.266941 -0.689955
+ 5.771708 2.496833 0.173968
+ 6.281250 3.283819 -0.188033
+ 6.132004 2.249622 1.084558
+ 4.761938 2.687006 0.270003
+ 5.779407 1.595892 -1.720676
+ 6.952374 0.374430 -0.352055
+ 6.843054 -0.512700 -0.960011
+ 8.313190 1.004994 -0.605058
+ 8.473475 1.879952 0.019702
+ 9.094274 0.294713 -0.368133
+ 8.418635 1.299200 -1.645116
+ 6.876997 0.046255 1.013029
+ 6.166261 -0.579013 1.114022
+!entry.ZT.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
+ 1 16 0 0 0 0
+!entry.ZT.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
+ "ZT" 1 18 1 "?" 0
+!entry.ZT.unit.residuesPdbSequenceNumber array int
+ 0
+!entry.ZT.unit.solventcap array dbl
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+ 0.0
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+ "O" "O2" 0 1 131072 1 8 -0.698600
+ "C" "C" 0 1 131072 2 6 0.760700
+ "OXT" "O2" 0 1 131072 3 8 -0.698600
+ "CA" "CT" 0 1 131072 4 6 -0.012900
+ "N" "N3" 0 1 131072 5 7 -0.438600
+ "H1" "H" 0 1 131072 6 1 0.302400
+ "H2" "H" 0 1 131072 7 1 0.302400
+ "H3" "H" 0 1 131072 8 1 0.302400
+ "HA" "H1" 0 1 131072 9 1 0.095700
+ "CB" "CT" 0 1 131072 10 6 0.164100
+ "HB" "HC" 0 1 131072 11 1 -0.003400
+ "CG1" "CT" 0 1 131072 12 6 -0.405900
+ "HG11" "HC" 0 1 131072 13 1 0.122700
+ "HG12" "HC" 0 1 131072 14 1 0.122700
+ "HG13" "HC" 0 1 131072 15 1 0.122700
+ "CG2" "CT" 0 1 131072 16 6 -0.405900
+ "HG21" "HC" 0 1 131072 17 1 0.122700
+ "HG22" "HC" 0 1 131072 18 1 0.122700
+ "HG23" "HC" 0 1 131072 19 1 0.122700
+!entry.ZV.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
+ "O" "O2" 0 -1 0.0
+ "C" "C" 0 -1 0.0
+ "OXT" "O2" 0 -1 0.0
+ "CA" "CT" 0 -1 0.0
+ "N" "N3" 0 -1 0.0
+ "H1" "H" 0 -1 0.0
+ "H2" "H" 0 -1 0.0
+ "H3" "H" 0 -1 0.0
+ "HA" "H1" 0 -1 0.0
+ "CB" "CT" 0 -1 0.0
+ "HB" "HC" 0 -1 0.0
+ "CG1" "CT" 0 -1 0.0
+ "HG11" "HC" 0 -1 0.0
+ "HG12" "HC" 0 -1 0.0
+ "HG13" "HC" 0 -1 0.0
+ "CG2" "CT" 0 -1 0.0
+ "HG21" "HC" 0 -1 0.0
+ "HG22" "HC" 0 -1 0.0
+ "HG23" "HC" 0 -1 0.0
+!entry.ZV.unit.boundbox array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZV.unit.childsequence single int
+ 2
+!entry.ZV.unit.connect array int
+ 1
+ 16
+!entry.ZV.unit.connectivity table  int atom1x  int atom2x  int flags
+ 1 2 1
+ 2 3 1
+ 2 4 1
+ 4 5 1
+ 4 9 1
+ 4 10 1
+ 5 6 1
+ 5 7 1
+ 5 8 1
+ 10 11 1
+ 10 12 1
+ 10 16 1
+ 12 13 1
+ 12 14 1
+ 12 15 1
+ 16 17 1
+ 16 18 1
+ 16 19 1
+!entry.ZV.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
+ "U" 0 "R" 1
+ "R" 1 "A" 1
+ "R" 1 "A" 2
+ "R" 1 "A" 3
+ "R" 1 "A" 4
+ "R" 1 "A" 5
+ "R" 1 "A" 6
+ "R" 1 "A" 7
+ "R" 1 "A" 8
+ "R" 1 "A" 9
+ "R" 1 "A" 10
+ "R" 1 "A" 11
+ "R" 1 "A" 12
+ "R" 1 "A" 13
+ "R" 1 "A" 14
+ "R" 1 "A" 15
+ "R" 1 "A" 16
+ "R" 1 "A" 17
+ "R" 1 "A" 18
+ "R" 1 "A" 19
+!entry.ZV.unit.name single str
+ "ZV"
+!entry.ZV.unit.positions table  dbl x  dbl y  dbl z
+ 3.536914 1.422858 1.933042E-06
+ 4.569449 0.936982 -0.497813
+ 4.991534 -0.194099 -0.539808
+ 5.467308 2.027577 -1.189754
+ 4.676879 3.306114 -1.008755
+ 3.858608 2.900546 -0.466730
+ 4.366968 3.716694 -1.872123
+ 5.155521 4.007973 -0.471800
+ 5.510684 1.830654 -2.251781
+ 6.889382 2.174297 -0.622636
+ 7.285608 3.119060 -1.000647
+ 6.901295 2.225315 0.910469
+ 6.575227 1.279100 1.324288
+ 7.905055 2.427239 1.269519
+ 6.253751 3.001187 1.313524
+ 7.799326 1.058216 -1.142564
+ 7.851271 1.072325 -2.227229
+ 8.806937 1.196096 -0.761635
+ 7.431229 0.090707 -0.834620
+!entry.ZV.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
+ 1 16 0 0 0 0
+!entry.ZV.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
+ "ZV" 1 20 1 "?" 0
+!entry.ZV.unit.residuesPdbSequenceNumber array int
+ 0
+!entry.ZV.unit.solventcap array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZV.unit.velocities table  dbl x  dbl y  dbl z
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
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+ 0.0 0.0 0.0
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+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+!entry.ZW.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
+ "OXT" "O2" 0 1 131072 1 8 -0.674800
+ "C" "C" 0 1 131072 2 6 0.724600
+ "O" "O2" 0 1 131072 3 8 -0.719700
+ "CA" "CT" 0 1 131072 4 6 0.075500
+ "N" "N3" 0 1 131072 5 7 -0.290500
+ "H1" "H" 0 1 131072 6 1 0.265900
+ "H2" "H" 0 1 131072 7 1 0.265900
+ "H3" "H" 0 1 131072 8 1 0.265900
+ "HA" "H1" 0 1 131072 9 1 0.066300
+ "CB" "CT" 0 1 131072 10 6 -0.042100
+ "HB2" "HC" 0 1 131072 11 1 0.048600
+ "HB3" "HC" 0 1 131072 12 1 0.048600
+ "CG" "C*" 0 1 131072 13 6 -0.121000
+ "CD1" "CW" 0 1 131072 14 6 -0.167100
+ "HD1" "H4" 0 1 131072 15 1 0.232600
+ "NE1" "NA" 0 1 131072 16 7 -0.338200
+ "HE1" "H" 0 1 131072 17 1 0.346600
+ "CE2" "CN" 0 1 131072 18 6 0.118400
+ "CZ2" "CA" 0 1 131072 19 6 -0.213600
+ "HZ2" "HA" 0 1 131072 20 1 0.147900
+ "CH2" "CA" 0 1 131072 21 6 -0.139900
+ "HH2" "HA" 0 1 131072 22 1 0.139500
+ "CZ3" "CA" 0 1 131072 23 6 -0.197000
+ "HZ3" "HA" 0 1 131072 24 1 0.144000
+ "CE3" "CA" 0 1 131072 25 6 -0.204600
+ "HE3" "HA" 0 1 131072 26 1 0.142200
+ "CD2" "CB" 0 1 131072 27 6 0.076000
+!entry.ZW.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
+ "OXT" "O2" 0 -1 0.0
+ "C" "C" 0 -1 0.0
+ "O" "O2" 0 -1 0.0
+ "CA" "CT" 0 -1 0.0
+ "N" "N3" 0 -1 0.0
+ "H1" "H" 0 -1 0.0
+ "H2" "H" 0 -1 0.0
+ "H3" "H" 0 -1 0.0
+ "HA" "H1" 0 -1 0.0
+ "CB" "CT" 0 -1 0.0
+ "HB2" "HC" 0 -1 0.0
+ "HB3" "HC" 0 -1 0.0
+ "CG" "C*" 0 -1 0.0
+ "CD1" "CW" 0 -1 0.0
+ "HD1" "H4" 0 -1 0.0
+ "NE1" "NA" 0 -1 0.0
+ "HE1" "H" 0 -1 0.0
+ "CE2" "CN" 0 -1 0.0
+ "CZ2" "CA" 0 -1 0.0
+ "HZ2" "HA" 0 -1 0.0
+ "CH2" "CA" 0 -1 0.0
+ "HH2" "HA" 0 -1 0.0
+ "CZ3" "CA" 0 -1 0.0
+ "HZ3" "HA" 0 -1 0.0
+ "CE3" "CA" 0 -1 0.0
+ "HE3" "HA" 0 -1 0.0
+ "CD2" "CB" 0 -1 0.0
+!entry.ZW.unit.boundbox array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZW.unit.childsequence single int
+ 2
+!entry.ZW.unit.connect array int
+ 1
+ 27
+!entry.ZW.unit.connectivity table  int atom1x  int atom2x  int flags
+ 1 2 1
+ 2 3 1
+ 2 4 1
+ 4 5 1
+ 4 9 1
+ 4 10 1
+ 5 6 1
+ 5 7 1
+ 5 8 1
+ 10 11 1
+ 10 12 1
+ 10 13 1
+ 13 14 1
+ 13 27 1
+ 14 15 1
+ 14 16 1
+ 16 17 1
+ 16 18 1
+ 18 19 1
+ 18 27 1
+ 19 20 1
+ 19 21 1
+ 21 22 1
+ 21 23 1
+ 23 24 1
+ 23 25 1
+ 25 26 1
+ 25 27 1
+!entry.ZW.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
+ "U" 0 "R" 1
+ "R" 1 "A" 1
+ "R" 1 "A" 2
+ "R" 1 "A" 3
+ "R" 1 "A" 4
+ "R" 1 "A" 5
+ "R" 1 "A" 6
+ "R" 1 "A" 7
+ "R" 1 "A" 8
+ "R" 1 "A" 9
+ "R" 1 "A" 10
+ "R" 1 "A" 11
+ "R" 1 "A" 12
+ "R" 1 "A" 13
+ "R" 1 "A" 14
+ "R" 1 "A" 15
+ "R" 1 "A" 16
+ "R" 1 "A" 17
+ "R" 1 "A" 18
+ "R" 1 "A" 19
+ "R" 1 "A" 20
+ "R" 1 "A" 21
+ "R" 1 "A" 22
+ "R" 1 "A" 23
+ "R" 1 "A" 24
+ "R" 1 "A" 25
+ "R" 1 "A" 26
+ "R" 1 "A" 27
+!entry.ZW.unit.name single str
+ "ZW"
+!entry.ZW.unit.positions table  dbl x  dbl y  dbl z
+ 3.536914 1.422858 1.933042E-06
+ 3.137847 0.323738 0.311098
+ 2.000402 -0.102497 0.570149
+ 4.232649 -0.799882 0.426062
+ 3.419844 -2.077760 0.386049
+ 2.480048 -1.694515 0.639076
+ 3.736113 -2.795977 1.013874
+ 3.361548 -2.461028 -0.543336
+ 4.668717 -0.760046 1.414404
+ 5.326359 -0.790815 -0.646663
+ 5.674386 -1.809461 -0.804721
+ 4.891553 -0.459495 -1.585048
+ 6.523785 0.049438 -0.288640
+ 6.569261 1.391695 -0.116606
+ 5.766924 2.095200 -0.180608
+ 7.841908 1.782205 0.198507
+ 8.117045 2.716370 0.387445
+ 8.657922 0.683827 0.241502
+ 10.019052 0.581392 0.519496
+ 10.607164 1.451120 0.750411
+ 10.585270 -0.671254 0.489501
+ 11.633378 -0.785282 0.699484
+ 9.816277 -1.805894 0.185434
+ 10.290006 -2.771811 0.166440
+ 8.473301 -1.696442 -0.088535
+ 7.902007 -2.577452 -0.323524
+ 7.869088 -0.434935 -0.061537
+!entry.ZW.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
+ 1 27 0 0 0 0
+!entry.ZW.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
+ "ZW" 1 28 1 "?" 0
+!entry.ZW.unit.residuesPdbSequenceNumber array int
+ 0
+!entry.ZW.unit.solventcap array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZW.unit.velocities table  dbl x  dbl y  dbl z
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+!entry.ZY.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
+ "O" "O2" 0 1 131072 1 8 -0.662800
+ "C" "C" 0 1 131072 2 6 0.626900
+ "OXT" "O2" 0 1 131072 3 8 -0.662800
+ "CA" "CT" 0 1 131072 4 6 0.250400
+ "N" "N3" 0 1 131072 5 7 -0.512600
+ "H1" "H" 0 1 131072 6 1 0.310700
+ "H2" "H" 0 1 131072 7 1 0.310700
+ "H3" "H" 0 1 131072 8 1 0.310700
+ "HA" "H1" 0 1 131072 9 1 0.038000
+ "CB" "CT" 0 1 131072 10 6 -0.007800
+ "HB2" "HC" 0 1 131072 11 1 0.024000
+ "HB3" "HC" 0 1 131072 12 1 0.024000
+ "CG" "CA" 0 1 131072 13 6 -0.026800
+ "CD1" "CA" 0 1 131072 14 6 -0.198700
+ "HD1" "HA" 0 1 131072 15 1 0.173700
+ "CE1" "CA" 0 1 131072 16 6 -0.203500
+ "HE1" "HA" 0 1 131072 17 1 0.156800
+ "CZ" "C" 0 1 131072 18 6 0.248700
+ "OH" "OH" 0 1 131072 19 8 -0.470700
+ "HH" "HO" 0 1 131072 20 1 0.342800
+ "CE2" "CA" 0 1 131072 21 6 -0.203500
+ "HE2" "HA" 0 1 131072 22 1 0.156800
+ "CD2" "CA" 0 1 131072 23 6 -0.198700
+ "HD2" "HA" 0 1 131072 24 1 0.173700
+!entry.ZY.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
+ "O" "O2" 0 -1 0.0
+ "C" "C" 0 -1 0.0
+ "OXT" "O2" 0 -1 0.0
+ "CA" "CT" 0 -1 0.0
+ "N" "N3" 0 -1 0.0
+ "H1" "H" 0 -1 0.0
+ "H2" "H" 0 -1 0.0
+ "H3" "H" 0 -1 0.0
+ "HA" "H1" 0 -1 0.0
+ "CB" "CT" 0 -1 0.0
+ "HB2" "HC" 0 -1 0.0
+ "HB3" "HC" 0 -1 0.0
+ "CG" "CA" 0 -1 0.0
+ "CD1" "CA" 0 -1 0.0
+ "HD1" "HA" 0 -1 0.0
+ "CE1" "CA" 0 -1 0.0
+ "HE1" "HA" 0 -1 0.0
+ "CZ" "C" 0 -1 0.0
+ "OH" "OH" 0 -1 0.0
+ "HH" "HO" 0 -1 0.0
+ "CE2" "CA" 0 -1 0.0
+ "HE2" "HA" 0 -1 0.0
+ "CD2" "CA" 0 -1 0.0
+ "HD2" "HA" 0 -1 0.0
+!entry.ZY.unit.boundbox array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZY.unit.childsequence single int
+ 2
+!entry.ZY.unit.connect array int
+ 1
+ 23
+!entry.ZY.unit.connectivity table  int atom1x  int atom2x  int flags
+ 1 2 1
+ 2 3 1
+ 2 4 1
+ 4 5 1
+ 4 9 1
+ 4 10 1
+ 5 6 1
+ 5 7 1
+ 5 8 1
+ 10 11 1
+ 10 12 1
+ 10 13 1
+ 13 14 1
+ 13 23 1
+ 14 15 1
+ 14 16 1
+ 16 17 1
+ 16 18 1
+ 18 19 1
+ 18 21 1
+ 19 20 1
+ 21 22 1
+ 21 23 1
+ 23 24 1
+!entry.ZY.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
+ "U" 0 "R" 1
+ "R" 1 "A" 1
+ "R" 1 "A" 2
+ "R" 1 "A" 3
+ "R" 1 "A" 4
+ "R" 1 "A" 5
+ "R" 1 "A" 6
+ "R" 1 "A" 7
+ "R" 1 "A" 8
+ "R" 1 "A" 9
+ "R" 1 "A" 10
+ "R" 1 "A" 11
+ "R" 1 "A" 12
+ "R" 1 "A" 13
+ "R" 1 "A" 14
+ "R" 1 "A" 15
+ "R" 1 "A" 16
+ "R" 1 "A" 17
+ "R" 1 "A" 18
+ "R" 1 "A" 19
+ "R" 1 "A" 20
+ "R" 1 "A" 21
+ "R" 1 "A" 22
+ "R" 1 "A" 23
+ "R" 1 "A" 24
+!entry.ZY.unit.name single str
+ "ZY"
+!entry.ZY.unit.positions table  dbl x  dbl y  dbl z
+ 3.536914 1.422858 1.933042E-06
+ 2.347323 1.286629 -0.329968
+ 1.726934 0.339197 -0.756102
+ 1.521739 2.613212 -0.131947
+ 2.597002 3.670490 -0.008892
+ 3.413039 3.053128 0.222078
+ 2.420725 4.372945 0.687893
+ 2.788172 4.124897 -0.886968
+ 1.042687 2.573304 0.836288
+ 0.499950 2.946360 -1.232130
+ 0.529941 4.013250 -1.438083
+ 0.798897 2.436951 -2.141079
+ -0.929108 2.583744 -0.879199
+ -1.877992 3.573003 -0.681182
+ -1.603901 4.609634 -0.782174
+ -3.193174 3.264595 -0.362239
+ -3.912434 4.052998 -0.217273
+ -3.572770 1.940599 -0.237214
+ -4.835793 1.569313 0.070720
+ -5.393300 2.328385 0.169733
+ -2.636034 0.933512 -0.431176
+ -2.945146 -0.090169 -0.331162
+ -1.332758 1.252905 -0.749141
+ -0.607476 0.473436 -0.890102
+!entry.ZY.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
+ 1 23 0 0 0 0
+!entry.ZY.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
+ "ZY" 1 25 1 "?" 0
+!entry.ZY.unit.residuesPdbSequenceNumber array int
+ 0
+!entry.ZY.unit.solventcap array dbl
+ -1.000000
+ 0.0
+ 0.0
+ 0.0
+ 0.0
+!entry.ZY.unit.velocities table  dbl x  dbl y  dbl z
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
+ 0.0 0.0 0.0
\ No newline at end of file
diff --git a/GMXMMPBSA/exceptions.py b/GMXMMPBSA/exceptions.py
index 3f95a8e9..a8ef5f44 100644
--- a/GMXMMPBSA/exceptions.py
+++ b/GMXMMPBSA/exceptions.py
@@ -19,6 +19,8 @@
 #  or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU General Public License    #
 #  for more details.                                                           #
 # ##############################################################################
+import logging
+
 
 class MMPBSA_Error(Exception):
     """ Base gmx_MMPBSA error class """
@@ -159,4 +161,25 @@ class StabilityWarning(MMPBSA_Warning):
     """
     When define stability calculation and protein or ligand
     """
-    pass
\ No newline at end of file
+    pass
+
+class GMXMMPBSA_ERROR():
+    def __init__(self, msg='gmx_MMPBSA error', exc=MMPBSA_Error):
+        logging.error(msg)
+        logging.info('Check the gmx_MMPBSA.log file to report the problem.')
+        raise exc(msg + ' Check the gmx_MMPBSA.log file to report the problem.')
+
+class GMXMMPBSA_WARNING():
+    def __init__(self, msg='gmx_MMPBSA warning', exc=MMPBSA_Warning):
+        self.msg = msg
+        self.exc = exc
+    def write(self, log):
+        print(log)
+        log.write('WARNING   ' + self.msg + '\n')
+
+class GMXMMPBSA_INFO():
+    def __init__(self, msg='gmx_MMPBSA info'):
+        self.msg = msg
+    def write(self, log):
+        print(log)
+        log.write('INFO      ' + self.msg + '\n')
diff --git a/GMXMMPBSA/findprogs.py b/GMXMMPBSA/findprogs.py
index 4428996e..370fc1d8 100644
--- a/GMXMMPBSA/findprogs.py
+++ b/GMXMMPBSA/findprogs.py
@@ -29,18 +29,19 @@
 #  for more details.                                                           #
 # ##############################################################################
 
-from GMXMMPBSA.exceptions import MMPBSA_Error
-
+from GMXMMPBSA.exceptions import GMXMMPBSA_ERROR
+import logging
 #+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+
 
 def find_progs(INPUT):
     """ Find the necessary programs based in the user INPUT """
     # List all of the used programs with the conditions that they are needed
+    logging.info('Checking external programs...')
     used_progs = { 'cpptraj' : True, 'gmx': True,
                    # look for any available gromacs executable
                    'gmx_mpi': True, 'gmx_d': True, 'gmx_mpi_d': True,
                    # look for gromacs 4.x
-                   'make_ndx': True, 'trjconv': True, 'tleap': True, 'parmchk2': True,
+                   'make_ndx': True, 'trjconv': True, 'editconf': True, 'tleap': True, 'parmchk2': True,
                    'mmpbsa_py_energy' : ((INPUT['pbrun'] or INPUT['gbrun'])
                                          and not (INPUT['use_sander'] or
                                                   INPUT['decomprun'])),
@@ -56,7 +57,6 @@ def find_progs(INPUT):
 
     search_path = True
     force_path = INPUT['gmx_path']
-    print(force_path)
     gromacs5x = True
     gromacs5x_d = True
     gromacs5x_mpi = True
@@ -79,14 +79,14 @@ def find_progs(INPUT):
                 if prog == 'gmx_mpi_d':
                     gromacs5x_mpi_d = False
                     continue
-                if prog in ['make_ndx', 'trjconv']:
+                if prog in ['make_ndx', 'trjconv', 'editconf']:
                     gromacs4x = False
                     continue
-                raise MMPBSA_Error('Could not find necessary program [%s]' % prog)
-            print('%s found! Using %s' % (prog, str(my_progs[prog])))
+                raise GMXMMPBSA_ERROR('Could not find necessary program [%s]' % prog)
+            logging.info('%s found! Using %s' % (prog, str(my_progs[prog])))
     if not (gromacs5x or gromacs5x_d or gromacs5x_mpi or gromacs5x_mpi_d) and not gromacs4x:
-        raise MMPBSA_Error('Could not find necessary GROMACS program')
-
+        raise GMXMMPBSA_ERROR('Could not find necessary GROMACS program')
+    logging.info('Checking external programs...Done.\n')
     return my_progs
 
 #+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+
@@ -103,7 +103,7 @@ def is_exe(filename):
     def get_amberhome():
         ambhome = os.getenv('AMBERHOME')
         if ambhome == None:
-            raise MMPBSA_Error('AMBERHOME is not set!')
+            raise GMXMMPBSA_ERROR('AMBERHOME is not set!')
         return ambhome
 
     # Check to see that a path was provided in the program name
diff --git a/GMXMMPBSA/gui.py b/GMXMMPBSA/gui.py
index 7752fb43..9396da20 100644
--- a/GMXMMPBSA/gui.py
+++ b/GMXMMPBSA/gui.py
@@ -361,7 +361,6 @@ def showdata(self, item: CustomItem, col):
                     sc = MplCanvas(self, width=5, height=4, dpi=100)
                     sc.axes.set_title(item.datamean['name'])
                     data_len = len(item.datamean['xaxis'])
-
                     sc.axes.set_xlim(0, data_len + 1)
                     sc.axes.set_xticks([x for x in range(1, data_len + 1)])
                     sc.axes.set_xticklabels(item.datamean['xaxis'])
@@ -446,6 +445,7 @@ def makeItems(self, data, topItem, mutant=False):
                         itemd = CustomItem(['DELTA G Binding (QH)'])
                         itemd.setCheckState(2, Qt.Unchecked)
                         entropy = data['qh']['delta']['Total'][0]
+
                         itemd.datamean = {
                             'name': mut_pre + '{} Binding Energy (with Entropy (qh))'.format(level.upper()),
                             'xaxis': ['ΔH', '-TΔS', 'ΔG'], 'yaxis': 'Energy (kcal/mol)',
@@ -460,7 +460,7 @@ def makeItems(self, data, topItem, mutant=False):
                         ts = data[level]['delta']['-TDS'][s:].mean()
                         itemd.datamean = {
                             'name': mut_pre + '{} Total Energy (with Entropy)'.format(level.upper()),
-                            'xaxis': [['ΔH', '-TΔS', 'ΔG']], 'yaxis': 'Energy (kcal/mol)',
+                            'xaxis': ['ΔH', '-TΔS', 'ΔG'], 'yaxis': 'Energy (kcal/mol)',
                             'data': np.array([dh, ts, dh + ts])}
                         item.addChild(itemd)
                 # To export data in csv
diff --git a/GMXMMPBSA/input_parser.py b/GMXMMPBSA/input_parser.py
index 938f03ae..b360da19 100644
--- a/GMXMMPBSA/input_parser.py
+++ b/GMXMMPBSA/input_parser.py
@@ -487,6 +487,7 @@ def Parse(self, filename):
 
 input_file.addNamelist('general', 'general',
                        [
+                           ['assign_chainID', int, 0, 'Assign chains ID'],
                            ['debug_printlevel', int, 0, 'Increase debugging info printed'],
                            ['endframe', int, 9999999, 'Last frame to analyze'],
                            ['entropy', int, 0, 'Do quasi-harmonic or interaction entropy calculation'],
diff --git a/GMXMMPBSA/main.py b/GMXMMPBSA/main.py
index 442e8a83..2570ed02 100644
--- a/GMXMMPBSA/main.py
+++ b/GMXMMPBSA/main.py
@@ -29,7 +29,8 @@
 import warnings
 import numpy as np
 from math import exp, log
-
+import logging
+logging.getLogger(__name__)
 # Import gmx_MMPBSA modules
 from GMXMMPBSA import utils
 from GMXMMPBSA.amber_outputs import (QHout, NMODEout, QMMMout, GBout, PBout,
@@ -42,8 +43,7 @@
                                    PrintCalc, LcpoCalc, MolsurfCalc)
 from GMXMMPBSA.commandlineparser import parser
 from GMXMMPBSA.createinput import create_inputs
-from GMXMMPBSA.exceptions import (MMPBSA_Error, InternalError, InputError,
-                                  InputWarning)
+from GMXMMPBSA.exceptions import (MMPBSA_Error, InternalError, InputError, GMXMMPBSA_ERROR)
 from GMXMMPBSA.fake_mpi import MPI as FakeMPI
 from GMXMMPBSA.findprogs import find_progs
 from GMXMMPBSA.infofile import InfoFile
@@ -87,7 +87,7 @@ def __init__(self, MPI, stdout=None, stderr=None, size=None):
         """
         global _rank, _stdout, _stderr, _mpi_size, _MPI
         _MPI = self.MPI = MPI
-        self.pre = '_MMPBSA_'
+        self.pre = '_GMXMMPBSA_'
         self.INPUT = {}
         if stdout is None:
             _stdout = self.stdout = _unbuf_stdout
@@ -123,7 +123,7 @@ def file_setup(self):
         # This work belongs to the 'setup' timer
         self.timer.start_timer('setup')
         if not hasattr(self, 'normal_system'):
-            raise InternalError('MMPBSA_App not set up and parms not checked!')
+            raise GMXMMPBSA_ERROR('MMPBSA_App not set up and parms not checked!', InternalError)
         # Set up some local refs for convenience
         FILES, INPUT, master = self.FILES, self.INPUT, self.master
 
@@ -197,7 +197,7 @@ def run_mmpbsa(self, rank=None):
         """
 
         if not hasattr(self, 'external_progs'):
-            raise InternalError('external_progs not declared in run_mmpbsa!')
+            raise GMXMMPBSA_ERROR('external_progs not declared in run_mmpbsa!', InternalError)
 
         FILES, INPUT = self.FILES, self.INPUT
         if rank is None:
@@ -565,7 +565,7 @@ def loadcheck_prmtops(self):
         self.timer.add_timer('setup', 'Total setup time:')
         self.timer.start_timer('setup')
         if not hasattr(self, 'FILES') or not hasattr(self, 'INPUT'):
-            raise InternalError('MMPBSA_App not set up! Cannot check parms yet!')
+            raise GMXMMPBSA_ERROR('MMPBSA_App not set up! Cannot check parms yet!', InternalError)
         # create local aliases to avoid abundant selfs
         FILES, INPUT = self.FILES, self.INPUT
         # Now we're getting ready, remove existing intermediate files
@@ -575,8 +575,7 @@ def loadcheck_prmtops(self):
             self.remove(0)
 
         # Now load the parms and check them
-        self.stdout.write('Loading and checking parameter files for '
-                          'compatibility...\n')
+        logging.info('Loading and checking parameter files for compatibility...\n')
         # Find external programs IFF we are doing a calc
         if not FILES.make_mdins:
             external_progs = {}
@@ -587,16 +586,19 @@ def loadcheck_prmtops(self):
             self.external_progs = external_progs
 
         # Make amber topologies
+
+        logging.info('Building AMBER Topologies from GROMACS files...')
         maketop = CheckMakeTop(FILES, INPUT, self.external_progs)
         (FILES.complex_prmtop, FILES.receptor_prmtop, FILES.ligand_prmtop, FILES.mutant_complex_prmtop,
          FILES.mutant_receptor_prmtop, FILES.mutant_ligand_prmtop) = maketop.makeToptleap()
+        logging.info('Building AMBER Topologies from GROMACS files...Done.\n')
 
         self.normal_system = MMPBSA_System(FILES.complex_prmtop, FILES.receptor_prmtop, FILES.ligand_prmtop)
         self.using_chamber = self.normal_system.complex_prmtop.chamber
         self.mutant_system = None
         if INPUT['alarun']:
             if (FILES.mutant_receptor_prmtop is None and FILES.mutant_ligand_prmtop is None and not self.stability):
-                raise MMPBSA_Error('Alanine scanning requires either a mutated receptor or mutated ligand topology '
+                raise GMXMMPBSA_ERROR('Alanine scanning requires either a mutated receptor or mutated ligand topology '
                                    'file!')
             if FILES.mutant_receptor_prmtop is None:
                 FILES.mutant_receptor_prmtop = FILES.receptor_prmtop
@@ -605,15 +607,15 @@ def loadcheck_prmtops(self):
             self.mutant_system = MMPBSA_System(FILES.mutant_complex_prmtop, FILES.mutant_receptor_prmtop,
                                                FILES.mutant_ligand_prmtop)
             if self.using_chamber is not self.mutant_system.complex_prmtop.chamber:
-                raise MMPBSA_Error('CHAMBER prmtops must be used for both mutant '
+                raise GMXMMPBSA_ERROR('CHAMBER prmtops must be used for both mutant '
                                    'and normal prmtops or neither!')
         # If we have a chamber prmtop, force using sander
         if self.using_chamber:
             INPUT['use_sander'] = True
             if INPUT['rismrun']:
-                raise MMPBSA_Error('CHAMBER prmtops cannot be used with 3D-RISM')
+                raise GMXMMPBSA_ERROR('CHAMBER prmtops cannot be used with 3D-RISM')
             if INPUT['nmoderun']:
-                raise MMPBSA_Error('CHAMBER prmtops cannot be used with NMODE')
+                raise GMXMMPBSA_ERROR('CHAMBER prmtops cannot be used with NMODE')
             self.stdout.write('CHAMBER prmtops found. Forcing use of sander\n')
 
         # Print warnings if we are overwriting any masks and get default masks
@@ -642,7 +644,7 @@ def write_final_outputs(self):
         self.timer.start_timer('output')
         if (not hasattr(self, 'input_file_text') or not hasattr(self, 'FILES') or
                 not hasattr(self, 'INPUT') or not hasattr(self, 'normal_system')):
-            raise InternalError('I am not prepared to write the final output file!')
+            raise GMXMMPBSA_ERROR('I am not prepared to write the final output file!', InternalError)
         # Only the master does this, so bail out if we are not master
         if not self.master:
             return
@@ -700,7 +702,7 @@ def finalize(self):
 
         self.remove(self.INPUT['keep_files'])
 
-        self.stdout.write('\n\ngmx_MMPBSA Finished! Thank you for using. Please '
+        logging.info('\n\ngmx_MMPBSA Finished! Thank you for using. Please '
                           'cite us if you publish this work with this paper:\n   '
                           'Coming soon\n   '
                           ' and \n'
@@ -742,7 +744,7 @@ def read_input_file(self, infile=None):
         global _debug_printlevel
         if infile is None:
             if not hasattr(self, 'FILES'):
-                raise InternalError('FILES not present and no input file given!')
+                raise GMXMMPBSA_ERROR('FILES not present and no input file given!', InternalError)
             infile = self.FILES.input_file
         self.INPUT = self.input_file.Parse(infile)
         _debug_printlevel = self.INPUT['debug_printlevel']
@@ -802,61 +804,62 @@ def check_for_bad_input(self, INPUT=None):
             INPUT = self.INPUT
 
         if not INPUT['igb'] in [1, 2, 5, 7, 8]:
-            raise InputError('Invalid value for IGB (%s)! ' % INPUT['igb'] +
-                             'It must be 1, 2, 5, 7, or 8.')
+            GMXMMPBSA_ERROR('Invalid value for IGB (%s)! ' % INPUT['igb'] +
+                                 'It must be 1, 2, 5, 7, or 8.', InputError)
         if INPUT['saltcon'] < 0:
-            raise InputError('SALTCON must be non-negative!')
+            # logging.error('SALTCON must be non-negative!')
+            GMXMMPBSA_ERROR('SALTCON must be non-negative!', InputError)
         if INPUT['surften'] < 0:
-            raise InputError('SURFTEN must be non-negative!')
+            GMXMMPBSA_ERROR('SURFTEN must be non-negative!', InputError)
         if INPUT['indi'] < 0:
-            raise InputError('INDI must be non-negative!')
+            GMXMMPBSA_ERROR('INDI must be non-negative!', InputError)
         if INPUT['exdi'] < 0:
-            raise InputError('EXDI must be non-negative!')
+            GMXMMPBSA_ERROR('EXDI must be non-negative!', InputError)
         if INPUT['scale'] < 0:
-            raise InputError('SCALE must be non-negative!')
+            GMXMMPBSA_ERROR('SCALE must be non-negative!', InputError)
         if INPUT['linit'] < 0:
-            raise InputError('LINIT must be a positive integer!')
+            GMXMMPBSA_ERROR('LINIT must be a positive integer!', InputError)
         if not INPUT['prbrad'] in [1.4, 1.6]:
-            raise InputError('PRBRAD (%s) must be 1.4 and 1.6!' % INPUT['prbrad'])
+            GMXMMPBSA_ERROR('PRBRAD (%s) must be 1.4 and 1.6!' % INPUT['prbrad'], InputError)
         if INPUT['istrng'] < 0:
-            raise InputError('ISTRNG must be non-negative!')
+            GMXMMPBSA_ERROR('ISTRNG must be non-negative!', InputError)
         if not INPUT['inp'] in [0, 1, 2]:
-            raise InputError('INP/NPOPT (%s) must be 0, 1, or 2!' % INPUT['inp'])
+            GMXMMPBSA_ERROR('INP/NPOPT (%s) must be 0, 1, or 2!' % INPUT['inp'], InputError)
         if INPUT['cavity_surften'] < 0:
-            raise InputError('CAVITY_SURFTEN must be non-negative!')
+            GMXMMPBSA_ERROR('CAVITY_SURFTEN must be non-negative!', InputError)
         if INPUT['fillratio'] <= 0:
-            raise InputError('FILL_RATIO must be positive!')
+            GMXMMPBSA_ERROR('FILL_RATIO must be positive!', InputError)
         if not INPUT['radiopt'] in [0, 1]:
-            raise InputError('RADIOPT (%s) must be 0 or 1!' % INPUT['radiopt'])
+            GMXMMPBSA_ERROR('RADIOPT (%s) must be 0 or 1!' % INPUT['radiopt'], InputError)
         if INPUT['dielc'] <= 0:
-            raise InputError('DIELC must be positive!')
+            GMXMMPBSA_ERROR('DIELC must be positive!', InputError)
         if INPUT['maxcyc'] < 1:
-            raise InputError('MAXCYC must be a positive integer!')
+            GMXMMPBSA_ERROR('MAXCYC must be a positive integer!', InputError)
         if not INPUT['idecomp'] in [0, 1, 2, 3, 4]:
-            raise InputError('IDECOMP (%s) must be 1, 2, 3, or 4!' %
-                             INPUT['idecomp'])
+            GMXMMPBSA_ERROR('IDECOMP (%s) must be 1, 2, 3, or 4!' %
+                             INPUT['idecomp'], InputError)
         if INPUT['idecomp'] != 0 and INPUT['sander_apbs'] == 1:
-            raise InputError('IDECOMP cannot be used with sander.APBS!')
+            GMXMMPBSA_ERROR('IDECOMP cannot be used with sander.APBS!', InputError)
         if not INPUT['entropy'] in [0, 1, 2]:
-            raise InputError('ENTROPY (%s) must be 0, 1 or 2!' % INPUT['entropy'])
+            GMXMMPBSA_ERROR('ENTROPY (%s) must be 0, 1 or 2!' % INPUT['entropy'], InputError)
         if INPUT['entropy_seg'] not in range(1, 101):
-            raise InputError('Entropy Segment (%s) must be in 1-100!' % INPUT['entropy_seg'])
+            GMXMMPBSA_ERROR('Entropy Segment (%s) must be in 1-100!' % INPUT['entropy_seg'], InputError)
         if not INPUT['sander_apbs'] in [0, 1]:
-            raise InputError('SANDER_APBS must be 0 or 1!')
+            GMXMMPBSA_ERROR('SANDER_APBS must be 0 or 1!', InputError)
         if INPUT['alarun'] and INPUT['netcdf'] != '':
-            raise InputError('Alanine scanning is incompatible with NETCDF != 0!')
+            GMXMMPBSA_ERROR('Alanine scanning is incompatible with NETCDF != 0!', InputError)
         if INPUT['decomprun'] and INPUT['idecomp'] == 0:
-            raise InputError('IDECOMP cannot be 0 for Decomposition analysis!')
+            GMXMMPBSA_ERROR('IDECOMP cannot be 0 for Decomposition analysis!', InputError)
         if INPUT['ions_parameters'] not in range(1,13):
-            raise InputError('Ions parameters file name must be in %s!' % range(1,13))
+            GMXMMPBSA_ERROR('Ions parameters file name must be in %s!' % range(1,13), InputError)
         if INPUT['PBRadii'] not in [1, 2, 3, 4]:
-            raise InputError('PBRadii must be 1, 2, 3 or 4!')
+            GMXMMPBSA_ERROR('PBRadii must be 1, 2, 3 or 4!', InputError)
         if INPUT['solvated_trajectory'] not in [0, 1]:
-            raise InputError('Ligand force field must be 0 or 1!')
+            GMXMMPBSA_ERROR('Ligand force field must be 0 or 1!', InputError)
         if not INPUT['use_sander'] in [0, 1]:
-            raise InputError('USE_SANDER must be set to 0 or 1!')
+            GMXMMPBSA_ERROR('USE_SANDER must be set to 0 or 1!', InputError)
         if not INPUT['ifqnt'] in [0, 1]:
-            raise InputError('QMMM must be 0 or 1!')
+            GMXMMPBSA_ERROR('QMMM must be 0 or 1!', InputError)
         if INPUT['ifqnt'] == 1:
             if not INPUT['qm_theory'] in ['PM3', 'AM1', 'MNDO', 'PDDG-PM3', 'PM3PDDG',
                                           'PDDG-MNDO', 'PDDGMNDO', 'PM3-CARB1',
@@ -864,50 +867,49 @@ def check_for_bad_input(self, INPUT=None):
                                           'PM3-ZnB', 'PM3-MAIS', 'PM6-D', 'PM6-DH+',
                                           'AM1-DH+', 'AM1-D*', 'PM3ZNB', 'MNDO/D',
                                           'MNDOD']:
-                raise InputError('Invalid QM_THEORY (%s)! ' % INPUT['qm_theory'] +
+                GMXMMPBSA_ERROR('Invalid QM_THEORY (%s)! ' % INPUT['qm_theory'] +
                                  'This variable must be set to allowable options.\n' +
-                                 '       See the Amber manual for allowable options.')
+                                 '       See the Amber manual for allowable options.', InputError)
             if INPUT['qm_residues'] == '':
-                raise InputError('QM_RESIDUES must be specified for IFQNT = 1!')
+                GMXMMPBSA_ERROR('QM_RESIDUES must be specified for IFQNT = 1!', InputError)
             if INPUT['decomprun']:
-                raise InputError('QM/MM and decomposition are incompatible!')
+                GMXMMPBSA_ERROR('QM/MM and decomposition are incompatible!', InputError)
             if (INPUT['qmcharge_lig'] + INPUT['qmcharge_rec'] !=
                     INPUT['qmcharge_com'] and not self.stability):
-                raise InputError('The total charge of the ligand and receptor ' +
-                                 'does not equal the charge of the complex!')
+                GMXMMPBSA_ERROR('The total charge of the ligand and receptor ' +
+                                 'does not equal the charge of the complex!', InputError)
         if INPUT['rismrun']:
             if INPUT['rism_verbose'] > 2 or INPUT['rism_verbose'] < 0:
-                raise InputError('RISM_VERBOSE must be 0, 1, or 2!')
+                GMXMMPBSA_ERROR('RISM_VERBOSE must be 0, 1, or 2!', InputError)
             if INPUT['buffer'] < 0 and INPUT['solvcut'] < 0:
-                raise InputError('If BUFFER < 0, SOLVCUT must be > 0!')
+                GMXMMPBSA_ERROR('If BUFFER < 0, SOLVCUT must be > 0!', InputError)
             if INPUT['tolerance'] < 0:
-                raise InputError('TOLERANCE must be positive!')
+                GMXMMPBSA_ERROR('TOLERANCE must be positive!', InputError)
             if INPUT['buffer'] < 0 and INPUT['ng'] == '':
-                raise InputError('You must specify NG if BUFFER < 0!')
+                GMXMMPBSA_ERROR('You must specify NG if BUFFER < 0!', InputError)
             if INPUT['closure'] == 'pse' and INPUT['closureorder'] < 1:
-                raise InputError('You must specify CLOSUREORDER if CLOSURE=pse!')
+                GMXMMPBSA_ERROR('You must specify CLOSUREORDER if CLOSURE=pse!', InputError)
             if not INPUT['polardecomp'] in [0, 1]:
-                raise InputError('POLARDECOMP must be either 0 or 1!')
+                GMXMMPBSA_ERROR('POLARDECOMP must be either 0 or 1!', InputError)
             if not INPUT['thermo'] in ['std', 'gf', 'both']:
-                raise InputError('THERMO must be "std", "gf", or "both"!')
+                GMXMMPBSA_ERROR('THERMO must be "std", "gf", or "both"!', InputError)
         if not (INPUT['gbrun'] or INPUT['pbrun'] or INPUT['rismrun'] or
                 INPUT['nmoderun'] or INPUT['entropy']):
-            raise InputError('You did not specify any type of calculation!')
+            GMXMMPBSA_ERROR('You did not specify any type of calculation!', InputError)
 
         if INPUT['decomprun'] and not (INPUT['gbrun'] or INPUT['pbrun']):
-            raise InputError('DECOMP must be run with either GB or PB!')
+            GMXMMPBSA_ERROR('DECOMP must be run with either GB or PB!', InputError)
 
         if not INPUT['molsurf'] and (INPUT['msoffset'] != 0 or
                                      INPUT['probe'] != 1.4):
-            warnings.warn('offset and probe are molsurf-only options',
-                          InputWarning)
+            logging.warning('offset and probe are molsurf-only options')
 
         # User warning when intdiel > 10
         if self.INPUT['intdiel'] > 10:
-            warnings.warn('Intdiel should be less than 10, but it is {}'.format(self.INPUT['intdiel']), InputWarning)
+            logging.warning('Intdiel should be less than 10, but it is {}'.format(self.INPUT['intdiel']))
         # check mutant definition
         if not self.INPUT['mutant'].lower() in ['rec', 'receptor', 'lig', 'ligand']:
-            raise InputError('The mutant most be receptor (or rec) or ligand (or lig)')
+            GMXMMPBSA_ERROR('The mutant most be receptor (or rec) or ligand (or lig)', InputError)
 
     def remove(self, flag):
         """ Removes temporary files """
diff --git a/GMXMMPBSA/make_top.py b/GMXMMPBSA/make_top.py
index fbc47cf3..4e947785 100644
--- a/GMXMMPBSA/make_top.py
+++ b/GMXMMPBSA/make_top.py
@@ -20,19 +20,16 @@
 #  for more details.                                                           #
 # ##############################################################################
 
-import re
 import os
 import parmed
-import warnings
 from GMXMMPBSA.exceptions import *
 from GMXMMPBSA.utils import checkff
 import subprocess
 from math import sqrt
+import logging
+import string
 
-# Fixme: not used. Remove???
-protein_ff = {1:'oldff/leaprc.ff99', 2: 'oldff/leaprc.ff03', 3: 'oldff/leaprc.ff99SB', 4: 'oldff/leaprc.ff99SBildn',
-           5: 'leaprc.protein.ff14SB'}
-ligand_ff = {1: 'leaprc.gaff', 2: 'leaprc.gaff2', 3: 'leaprc.GLYCAM_06j-1', 4: 'leaprc.GLYCAM_06h-1'}
+chains_letters = list(string.ascii_uppercase)
 
 PBRadii = {1: 'bondi', 2: 'mbondi', 3: 'mbondi2', 4: 'mbondi3'}
 
@@ -47,21 +44,25 @@
         "LA", "LI", "LU", "MG", "MN", "NA", "NH4", "NI", "Na+", "Nd", "PB", "PD", "PR", "PT", "Pu", "RB", "Ra", "SM",
         "SR", "Sm", "Sn", "TB", "TL", "Th", "Tl", "Tm", "U4+", "V2+", "Y", "YB2", "ZN", "Zr"]
 
+
 def dist(coor1, coor2):
     return sqrt((coor2[0] - coor1[0]) ** 2 + (coor2[1] - coor1[1]) ** 2 + (coor2[2] - coor1[2]) ** 2)
 
+
 class CheckMakeTop:
     def __init__(self, FILES, INPUT, external_programs):
         self.FILES = FILES
         self.INPUT = INPUT
         self.external_progs = external_programs
-        self.log = open('make_top.log', 'a')
         self.use_temp = False
+        self.log = open('gmx_MMPBSA.log', 'a')
         self.print_residues = self.INPUT['print_res'].split()[0] == 'within'  # FIXME: this is pretty ugly
         self.within = 4
         if self.print_residues:
             self.within = float(self.INPUT['print_res'].split()[1])
 
+        self.ref_str = None
+
         self.ligand_tpr = None
         self.ligand_mol2 = None
 
@@ -95,193 +96,231 @@ def __init__(self, FILES, INPUT, external_programs):
         self.mutant_ligand_pdb_fixed = self.FILES.prefix + 'MUT_LIG_FIXED.pdb'
         # self.default_ff = 'leaprc.protein.ff14SB'
 
+        checkff()
         self.getPDBfromTpr()
         self.checkPDB()
 
     def getPDBfromTpr(self):
         """
-        Generate PDB file to make topology
+        Generate PDB file to generate topology
         :return:
         """
+        logging.info('Get PDB files from structures files...')
         gmx = self.external_progs['gmx'].full_path
         # check if GROMACS 4.x exists
         make_ndx = [self.external_progs['make_ndx'].full_path]
         trjconv = [self.external_progs['trjconv'].full_path]
+        editconf = [self.external_progs['editconf'].full_path]
         if gmx:
             make_ndx = [gmx, 'make_ndx']
             trjconv = [gmx, 'trjconv']
-
+            editconf = [gmx, 'editconf']
 
         # wt complex
         # make index for extract pdb structure
         rec_group, lig_group = self.FILES.complex_groups
-        print('Normal Complex: Save group {}_{} in {} (gromacs index) file as {}'.format(rec_group, lig_group,
-                                                                                           self.FILES.complex_index,
-                                                                                           self.complex_pdb))
+
+        logging.info('Making gmx_MMPBSA index for complex...')
         # merge both (rec and lig) groups into complex group, modify index and create a copy
         # 1-rename groups, 2-merge
-        c1 = subprocess.Popen(['echo', 'name {r} GMXMMPBSA_REC\n name {l} GMXMMPBSA_LIG\n  {r} | {l}\n'
-                                       ' q\n'.format(r=rec_group, l=lig_group)], stdout=subprocess.PIPE)
+        make_ndx_echo_args = ['echo', 'name {r} GMXMMPBSA_REC\n name {l} GMXMMPBSA_LIG\n  {r} | {l}\n q\n'.format(
+            r=rec_group, l=lig_group)]
+        c1 = subprocess.Popen(make_ndx_echo_args, stdout=subprocess.PIPE)
         # FIXME: overwrite the user index file???
         com_ndx = self.FILES.prefix + 'COM_index.ndx'
-
-        c2 = subprocess.Popen(make_ndx + ['-n', self.FILES.complex_index, '-o', com_ndx],
-                              stdin=c1.stdout, stdout=self.log, stderr=self.log)
+        make_ndx_args = make_ndx + ['-n', self.FILES.complex_index, '-o', com_ndx]
+        if self.INPUT['debug_printlevel']:
+            logging.info('Running command: ' + (' '.join(make_ndx_echo_args).replace('\n', '\\n')) + ' | ' + ' '.join(
+                make_ndx_args))
+        c2 = subprocess.Popen(make_ndx_args, stdin=c1.stdout, stdout=self.log, stderr=self.log)
         if c2.wait():  # if it quits with return code != 0
-            raise MMPBSA_Error('%s failed when querying %s' % (' '.join(make_ndx), self.FILES.receptor_tpr))
+            raise GMXMMPBSA_ERROR('%s failed when querying %s' % (' '.join(make_ndx), self.FILES.complex_index))
         self.FILES.complex_index = com_ndx
 
-        c3 = subprocess.Popen(['echo', 'GMXMMPBSA_REC_GMXMMPBSA_LIG'], stdout=subprocess.PIPE)
+        logging.info('Normal Complex: Saving group {}_{} in {} file as '
+                     '{}'.format(rec_group, lig_group, self.FILES.complex_index, self.complex_pdb))
+        editconf_echo_args = ['echo', 'GMXMMPBSA_REC_GMXMMPBSA_LIG']
+        c3 = subprocess.Popen(editconf_echo_args, stdout=subprocess.PIPE)
         # we get only first trajectory to extract a pdb file and make amber topology for complex
-        c4 = subprocess.Popen(trjconv + ['-f', self.FILES.complex_trajs[0], '-s', self.FILES.complex_tpr,
-                               '-o', self.complex_pdb, '-n', self.FILES.complex_index, '-b', '0', '-e', '0'],
-                              stdin=c3.stdout, stdout=self.log, stderr=self.log)
+        editconf_args = editconf + ['-f', self.FILES.complex_tpr, '-o', self.complex_pdb, '-n',
+                                    self.FILES.complex_index]
+        if self.INPUT['debug_printlevel']:
+            logging.info('Running command: ' + (' '.join(editconf_echo_args)) + ' | ' + ' '.join(editconf_args))
+        c4 = subprocess.Popen(editconf_args, stdin=c3.stdout, stdout=self.log, stderr=self.log)
         if c4.wait():  # if it quits with return code != 0
-            raise MMPBSA_Error('%s failed when querying %s' % (' '.join(trjconv), self.FILES.complex_tpr))
+            raise GMXMMPBSA_ERROR('%s failed when querying %s' % (' '.join(editconf), self.FILES.complex_tpr))
 
         # clear trajectory
         if self.INPUT['solvated_trajectory']:
-            print('Clear normal complex trajectories...')
+            logging.info('Cleaning normal complex trajectories...')
             new_trajs = []
             for i in range(len(self.FILES.complex_trajs)):
-                c5 = subprocess.Popen(['echo', 'GMXMMPBSA_REC_GMXMMPBSA_LIG'], stdout=subprocess.PIPE)
+                trjconv_echo_args = ['echo', 'GMXMMPBSA_REC_GMXMMPBSA_LIG']
+                c5 = subprocess.Popen(trjconv_echo_args, stdout=subprocess.PIPE)
                 # we get only first trajectory to extract a pdb file and make amber topology for complex
-                c6 = subprocess.Popen(trjconv + ['-f', self.FILES.complex_trajs[0], '-s', self.FILES.complex_tpr,
-                                       '-o', 'COM_traj_{}.xtc'.format(i), '-n',
-                                       self.FILES.complex_index], # FIXME: start and end frames???
+                trjconv_args = trjconv + ['-f', self.FILES.complex_trajs[0], '-s', self.FILES.complex_tpr,
+                                          '-o', 'COM_traj_{}.xtc'.format(i), '-n', self.FILES.complex_index]
+                if self.INPUT['debug_printlevel']:
+                    logging.info('Running command: ' + (' '.join(trjconv_echo_args)) + ' | ' + ' '.join(trjconv_args))
+                c6 = subprocess.Popen(trjconv_args,  # FIXME: start and end frames???
                                       stdin=c5.stdout, stdout=self.log, stderr=self.log)
                 if c6.wait():  # if it quits with return code != 0
-                    raise MMPBSA_Error('%s failed when querying %s' % (' '.join(trjconv), self.FILES.complex_tpr))
+                    raise GMXMMPBSA_ERROR('%s failed when querying %s' % (' '.join(trjconv), self.FILES.complex_tpr))
                 new_trajs.append('COM_traj_{}.xtc'.format(i))
             self.FILES.complex_trajs = new_trajs
 
         # Put receptor and ligand (explicitly defined) to avoid overwrite them
         # check if ligand is not protein. In any case, non-protein ligand always most be processed
         if self.FILES.ligand_mol2:
+            logging.info(f'Generating ligand parameters from {self.FILES.ligand_mol2} file...')
             lig_name = os.path.splitext(os.path.split(self.FILES.ligand_mol2)[1])[0]
             self.ligand_frcmod = self.FILES.prefix + lig_name + '.frcmod'
             # run parmchk2
             parmchk2 = self.external_progs['parmchk2'].full_path
-            l3 = subprocess.Popen([parmchk2, '-i', self.FILES.ligand_mol2, '-f', 'mol2', '-o', self.ligand_frcmod],
-                                  stdout=self.log, stderr=self.log)
+            parmchk2_args = [parmchk2, '-i', self.FILES.ligand_mol2, '-f', 'mol2', '-o', self.ligand_frcmod]
+            if self.INPUT['debug_printlevel']:
+                logging.info('Running command: ' + ' '.join(parmchk2_args))
+            l3 = subprocess.Popen(parmchk2_args, stdout=self.log, stderr=self.log)
             if l3.wait():
-                raise MMPBSA_Error('%s failed when querying %s' % (parmchk2, self.FILES.ligand_mol2))
+                raise GMXMMPBSA_ERROR('%s failed when querying %s' % (parmchk2, self.FILES.ligand_mol2))
 
         # make a temp receptor pdb (even when stability) if decomp to get correct receptor residues from complex. This
         # avoid get multiples molecules from complex.split()
         if self.INPUT['decomprun'] and self.print_residues:
             if self.FILES.stability:
                 self.use_temp = True
-                cp1 = subprocess.Popen(['echo', '{}'.format(rec_group)], stdout=subprocess.PIPE)
-                # we get only first trajectory to extract a pdb file for make amber topology
-                cp2 = subprocess.Popen(
-                    trjconv + ['-f', self.FILES.complex_trajs[0], '-s', self.FILES.complex_tpr, '-o',
-                     'rec_temp.pdb', '-n', self.FILES.complex_index, '-b', '0', '-e', '0'],
-                    stdin=cp1.stdout, stdout=self.log, stderr=self.log)
+                logging.warning('When decomp is defined, we generate a receptor file in order to extract interface '
+                                'residues')
+                rec_echo_args = ['echo', '{}'.format(rec_group)]
+                cp1 = subprocess.Popen(rec_echo_args, stdout=subprocess.PIPE)
+                # we get only first trajectory to extract a pdb file to generate amber topology
+                editconf_args = editconf + ['-f', self.FILES.complex_tpr, '-o', 'rec_temp.pdb', '-n',
+                                            self.FILES.complex_index]
+                if self.INPUT['debug_printlevel']:
+                    logging.info('Running command: ' + (' '.join(rec_echo_args)) + ' | ' + ' '.join(editconf_args))
+                cp2 = subprocess.Popen(editconf_args, stdin=cp1.stdout, stdout=self.log, stderr=self.log)
                 if cp2.wait():  # if it quits with return code != 0
-                    raise MMPBSA_Error('%s failed when querying %s' % (' '.join(trjconv), self.FILES.complex_tpr))
+                    raise GMXMMPBSA_ERROR('%s failed when querying %s' % (' '.join(editconf), self.FILES.complex_tpr))
 
         # check if stability
         if self.FILES.stability:
             if (self.FILES.receptor_tpr or self.FILES.ligand_tpr):
-                warnings.warn(
-                    'When Stability calculation mode is selected, receptor and ligand files are not needed...',
-                    StabilityWarning)
+                logging.warning('When Stability calculation mode is selected, receptor and ligand files are not '
+                                'needed...')
             if self.INPUT['alarun'] and (self.FILES.mutant_receptor_tpr or self.FILES.mutant_ligand_tpr):
-                warnings.warn(
-                    'When Stability calculation mode is selected, mutant receptor/mutant ligand file is not '
-                    'needed...',
-                    StabilityWarning)
-
+                logging.warning('When Stability calculation mode is selected, mutant receptor/mutant ligand files '
+                                'are not needed...')
 
         # wt receptor
         if self.FILES.receptor_tpr:
-            print('Normal receptor: Save group {} in {} (gromacs index) file as {}'.format(self.FILES.receptor_group,
-                                                                          self.FILES.receptor_index,
-                                                                          self.receptor_pdb))
-            p1 = subprocess.Popen(['echo', '{}'.format(self.FILES.receptor_group)], stdout=subprocess.PIPE)
+            logging.info('A receptor structure file was defined. Using MT approach...')
+            logging.info('Normal receptor: Saving group {} in {} file as {}'.format(
+                self.FILES.receptor_group, self.FILES.receptor_index, self.receptor_pdb))
+            editconf_echo_args = ['echo', '{}'.format(self.FILES.receptor_group)]
+            p1 = subprocess.Popen(editconf_echo_args, stdout=subprocess.PIPE)
             # we get only first trajectory to extract a pdb file for make amber topology
-            cp2 = subprocess.Popen(trjconv + ['-f', self.FILES.receptor_trajs[0], '-s', self.FILES.receptor_tpr,
-                                    '-o', self.receptor_pdb, '-n', self.FILES.receptor_index, '-b', '0', '-e', '0'],
-                                   stdin=p1.stdout, stdout=self.log, stderr=self.log)
+            editconf_args = editconf + ['-f', self.FILES.receptor_tpr, '-o', self.receptor_pdb, '-n',
+                                        self.FILES.receptor_index]
+            if self.INPUT['debug_printlevel']:
+                logging.info('Running command: ' + (' '.join(editconf_echo_args)) + ' | ' + ' '.join(editconf_args))
+            cp2 = subprocess.Popen(editconf_args, stdin=p1.stdout, stdout=self.log, stderr=self.log)
             if cp2.wait():  # if it quits with return code != 0
-                raise MMPBSA_Error('%s failed when querying %s' % (' '.join(trjconv), self.FILES.receptor_tpr))
+                raise GMXMMPBSA_ERROR('%s failed when querying %s' % (' '.join(editconf), self.FILES.receptor_tpr))
             # clear trajectory
             if self.INPUT['solvated_trajectory']:
-                print('Clear normal receptor trajectories...')
+                logging.info('Clear normal receptor trajectories...')
                 new_trajs = []
                 for i in range(len(self.FILES.receptor_trajs)):
-                    c5 = subprocess.Popen(['echo', '{}'.format(self.FILES.receptor_group)], stdout=subprocess.PIPE)
+                    trjconv_echo_args = ['echo', '{}'.format(self.FILES.receptor_group)]
+                    c5 = subprocess.Popen(trjconv_echo_args, stdout=subprocess.PIPE)
                     # we get only first trajectory to extract a pdb file and make amber topology for complex
-                    c6 = subprocess.Popen(
-                        trjconv + ['-f', self.FILES.receptor_trajs[0], '-s', self.FILES.receptor_tpr,
-                         '-o', 'REC_traj_{}.xtc'.format(i), '-n',
-                         self.FILES.receptor_index],  # FIXME: start and end frames???
-                        stdin=c5.stdout, stdout=self.log, stderr=self.log)
+                    trjconv_args = trjconv + ['-f', self.FILES.receptor_trajs[0], '-s', self.FILES.receptor_tpr,
+                                              '-o', 'REC_traj_{}.xtc'.format(i), '-n',
+                                              self.FILES.receptor_index]
+                    if self.INPUT['debug_printlevel']:
+                        logging.info('Running command: ' + (' '.join(trjconv_echo_args)) + ' | ' + ' '.join(
+                            trjconv_args))
+                    c6 = subprocess.Popen(trjconv_args,  # FIXME: start and end frames???
+                                          stdin=c5.stdout, stdout=self.log, stderr=self.log)
                     if c6.wait():  # if it quits with return code != 0
-                        raise MMPBSA_Error('%s failed when querying %s' % (' '.join(trjconv), self.FILES.receptor_tpr))
+                        raise GMXMMPBSA_ERROR(
+                            '%s failed when querying %s' % (' '.join(trjconv), self.FILES.receptor_tpr))
                     new_trajs.append('REC_traj_{}.xtc'.format(i))
                 self.FILES.receptor_trajs = new_trajs
         else:
-            print('Using receptor structure from complex to make amber topology')
+            logging.info('No receptor structure file was defined. Using ST approach...')
+            logging.info('Using receptor structure from complex to generate AMBER topology')
             # wt complex receptor
-            print('Normal Complex: Save group {} in {} (gromacs index) file as {}'.format(rec_group,
-                                                                                     self.FILES.complex_index,
-                                                                                   self.receptor_pdb))
-            cp1 = subprocess.Popen(['echo', '{}'.format(rec_group)], stdout=subprocess.PIPE)
+            logging.info('Normal Complex: Saving group {} in {} file as {}'.format(
+                rec_group, self.FILES.complex_index, self.receptor_pdb))
+            editconf_echo_args = ['echo', '{}'.format(rec_group)]
+            cp1 = subprocess.Popen(editconf_echo_args, stdout=subprocess.PIPE)
             # we get only first trajectory to extract a pdb file for make amber topology
-            cp2 = subprocess.Popen(
-                trjconv + ['-f', self.FILES.complex_trajs[0], '-s', self.FILES.complex_tpr, '-o',
-                 self.receptor_pdb, '-n', self.FILES.complex_index, '-b', '0', '-e', '0'],
-                stdin=cp1.stdout, stdout=self.log, stderr=self.log)
+            editconf_args = editconf + ['-f', self.FILES.complex_tpr, '-o', self.receptor_pdb, '-n',
+                                        self.FILES.complex_index]
+            if self.INPUT['debug_printlevel']:
+                logging.info('Running command: ' + (' '.join(editconf_echo_args)) + ' | ' + ' '.join(editconf_args))
+            cp2 = subprocess.Popen(editconf_args, stdin=cp1.stdout, stdout=self.log, stderr=self.log)
             if cp2.wait():  # if it quits with return code != 0
-                raise MMPBSA_Error('%s failed when querying %s' % (' '.join(trjconv), self.FILES.complex_tpr))
+                raise GMXMMPBSA_ERROR('%s failed when querying %s' % (' '.join(editconf), self.FILES.complex_tpr))
 
         # ligand
         # # check consistence
         if self.FILES.ligand_tpr:  # ligand is protein
+            # FIXME: if ligand is a zwitterionic aa fail
+            logging.info('A ligand structure file was defined. Using MT approach...')
+            logging.info('Normal Ligand: Saving group {} in {} file as {}'.format(
+                self.FILES.ligand_group, self.FILES.ligand_index, self.ligand_pdb))
             # wt ligand
-            l1 = subprocess.Popen(['echo', '{}'.format(self.FILES.ligand_group)], stdout=subprocess.PIPE)
+            editconf_echo_args = ['echo', '{}'.format(self.FILES.ligand_group)]
+            l1 = subprocess.Popen(editconf_echo_args, stdout=subprocess.PIPE)
             # we get only first trajectory for extract a pdb file for make amber topology
-            l2 = subprocess.Popen(trjconv + ['-f', self.FILES.ligand_trajs[0], '-s',
-                                   self.FILES.ligand_tpr, '-o', self.ligand_pdb, '-n', self.FILES.ligand_index,
-                                   '-b', '0', '-e', '0'],
-                                  stdin=l1.stdout, stdout=self.log, stderr=self.log)
+            editconf_args = editconf + ['-f', self.FILES.ligand_tpr, '-o', self.ligand_pdb, '-n',
+                                        self.FILES.ligand_index]
+            if self.INPUT['debug_printlevel']:
+                logging.info('Running command: ' + (' '.join(editconf_echo_args)) + ' | ' + ' '.join(editconf_args))
+            l2 = subprocess.Popen(editconf_args, stdin=l1.stdout, stdout=self.log, stderr=self.log)
             if l2.wait():  # if it quits with return code != 0
-                raise MMPBSA_Error('%s failed when querying %s' % (' '.join(trjconv), self.FILES.ligand_tpr))
+                raise GMXMMPBSA_ERROR('%s failed when querying %s' % (' '.join(editconf), self.FILES.ligand_tpr))
 
             # clear trajectory
             if self.INPUT['solvated_trajectory']:
-                print('Clear normal ligand trajectories...')
+                logging.info('Clear normal ligand trajectories...')
                 new_trajs = []
                 for i in range(len(self.FILES.ligand_trajs)):
-                    c5 = subprocess.Popen(['echo', '{}'.format(self.FILES.ligand_group)], stdout=subprocess.PIPE)
+                    trjconv_echo_args = ['echo', '{}'.format(self.FILES.ligand_group)]
+                    c5 = subprocess.Popen(trjconv_echo_args, stdout=subprocess.PIPE)
                     # we get only first trajectory to extract a pdb file and make amber topology for complex
-                    c6 = subprocess.Popen(
-                        trjconv + ['-f', self.FILES.ligand_trajs[0], '-s', self.FILES.ligand_tpr,
-                         '-o', 'LIG_traj_{}.xtc'.format(i), '-n', self.FILES.ligand_index],
-                        stdin=c5.stdout, stdout=self.log, stderr=self.log)
+                    trjconv_args = trjconv + ['-f', self.FILES.ligand_trajs[0], '-s', self.FILES.ligand_tpr,
+                                              '-o', 'LIG_traj_{}.xtc'.format(i), '-n', self.FILES.ligand_index]
+                    if self.INPUT['debug_printlevel']:
+                        logging.info(
+                            'Running command: ' + (' '.join(trjconv_echo_args)) + ' | ' + ' '.join(trjconv_args))
+                    c6 = subprocess.Popen(trjconv_args, stdin=c5.stdout, stdout=self.log, stderr=self.log)
                     if c6.wait():  # if it quits with return code != 0
-                        raise MMPBSA_Error(
-                            '%s failed when querying %s' % (' '.join(trjconv), self.FILES.ligand_tpr))
+                        raise GMXMMPBSA_ERROR('%s failed when querying %s' % (' '.join(trjconv), self.FILES.ligand_tpr))
                     new_trajs.append('LIG_traj_{}.xtc'.format(i))
                 self.FILES.ligand_trajs = new_trajs
         else:
             # wt complex ligand
-            print('Using ligand structure from complex to make amber topology')
-            print('Save group {} in {} (gromacs index) file as {}'.format(lig_group, self.FILES.complex_index,
-                                                                          self.ligand_pdb))
-            cl1 = subprocess.Popen(['echo', '{}'.format(lig_group)], stdout=subprocess.PIPE)
+            logging.info('No ligand structure file was defined. Using ST approach...')
+            logging.info('Using ligand structure from complex to generate AMBER topology')
+            logging.info('Normal ligand: Saving group {} in {} file as {}'.format(lig_group, self.FILES.complex_index,
+                                                                                                  self.ligand_pdb))
+            editconf_echo_args = ['echo', '{}'.format(lig_group)]
+            cl1 = subprocess.Popen(editconf_echo_args, stdout=subprocess.PIPE)
             # we get only  first trajectory to extract a pdb file for make amber topology
-            cl2 = subprocess.Popen(trjconv + ['-f', self.FILES.complex_trajs[0], '-s', self.FILES.complex_tpr,
-                                    '-o', self.ligand_pdb, '-n', self.FILES.complex_index, '-b', '0', '-e', '0'],
-                                   stdin=cl1.stdout, stdout=self.log, stderr=self.log)
+            editconf_args = editconf + ['-f', self.FILES.complex_tpr, '-o', self.ligand_pdb, '-n',
+                                        self.FILES.complex_index]
+            if self.INPUT['debug_printlevel']:
+                logging.info('Running command: ' + (' '.join(editconf_echo_args)) + ' | ' + ' '.join(editconf_args))
+            cl2 = subprocess.Popen(editconf_args, stdin=cl1.stdout, stdout=self.log, stderr=self.log)
             if cl2.wait():  # if it quits with return code != 0
-                raise MMPBSA_Error('%s failed when querying %s' % (' '.join(trjconv), self.FILES.complex_tpr))
+                raise GMXMMPBSA_ERROR('%s failed when querying %s' % (' '.join(editconf), self.FILES.complex_tpr))
 
     def checkPDB(self):
         """
-        Generate parmed structure object for complex, receptor and ligand if is protein-like
+        Generate parmed structure object for complex, receptor and ligand ( if it is protein-like)
 
         1 - Rename HIS
         2 - Rename CYS
@@ -291,18 +330,23 @@ def checkPDB(self):
         5 - Save
         :return:
         """
+        logging.info('Generating AMBER Compatible PDB Files...')
+
+        self.remove_MODEL(self.complex_pdb)
+        self.remove_MODEL(self.receptor_pdb)
+        self.remove_MODEL(self.ligand_pdb)
+        # try:
+        #     self.complex_str = parmed.read_PDB(self.complex_pdb)  # can always be initialized
+        # except: # when structure file has no chains ids
+        #     remove_MODEL(self.complex_pdb)
         self.complex_str = parmed.read_PDB(self.complex_pdb)  # can always be initialized
-        # fix complex structure and save
-        # self.properHIS(self.complex_str)
-        # self.properCYS(self.complex_str)
-        # For some reason removing the hydrogens returns the hydrogen-bound atoms to their original names. This is
-        # problematic with ILE switching from CD to CD1. parmed bug?
-        # self.complex_str.strip('@/H')
-        # self.properATOMS(self.complex_str)
-        # self.complex_str.save(self.complex_pdb_fixed, 'pdb', True)
-
-        # if not self.FILES.stability:
         self.receptor_str = parmed.read_PDB(self.receptor_pdb)
+        self.ligand_str = parmed.read_PDB(self.ligand_pdb)
+        if self.FILES.reference_structure:
+            self.ref_str = parmed.read_PDB(self.FILES.reference_structure)
+
+        self.fix_chains_IDs(self.complex_str, self.receptor_str, self.ligand_str, self.ref_str)
+
         # fix receptor structure
         self.properHIS(self.receptor_str)
         self.properCYS(self.receptor_str)
@@ -334,10 +378,8 @@ def checkPDB(self):
                 # if exists any ions then strip them
                 self.receptor_str.strip(f':{",".join(ions)}')
                 self.rec_str_ions = True
-        self.receptor_str.save(self.receptor_pdb_fixed, 'pdb', True)
+        self.receptor_str.save(self.receptor_pdb_fixed, 'pdb', True, renumber=False)
 
-        # fix ligand structure
-        self.ligand_str = parmed.read_PDB(self.ligand_pdb)
         # fix ligand structure if is protein
         self.properHIS(self.ligand_str)
         self.properCYS(self.ligand_str)
@@ -346,7 +388,7 @@ def checkPDB(self):
         self.ligand_str.strip('@/H')
         self.properATOMS(self.ligand_str)
 
-        # check if rec contain ions (metals)
+        # check if lig contain ions (metals)
         self.lig_ions = self.ligand_str[:, ions, :]
         if self.lig_ions.atoms:
             # fix atom number, avoid core dump in tleap
@@ -358,20 +400,22 @@ def checkPDB(self):
             # if exists any ions then strip them
             self.ligand_str.strip(f':{",".join(ions)}')
             self.lig_str_ions = True
-        self.ligand_str.save(self.ligand_pdb_fixed, 'pdb', True)
+        self.ligand_str.save(self.ligand_pdb_fixed, 'pdb', True, renumber=False)
 
         if self.INPUT['alarun']:
+            logging.info('Building Mutant receptor...')
             if self.INPUT['mutant'].lower() in ['rec', 'receptor']:
                 self.mutant_receptor_str = parmed.read_PDB(self.receptor_pdb_fixed)
                 # fix mutant receptor structure
                 self.mutatexala(self.mutant_receptor_str)
-                self.mutant_receptor_str.save(self.mutant_receptor_pdb_fixed, 'pdb', True)
+                self.mutant_receptor_str.save(self.mutant_receptor_pdb_fixed, 'pdb', True, renumber=False)
             else:
+                logging.info('Building Mutant ligand...')
                 if self.FILES.ligand_mol2:
-                    raise MMPBSA_Error('Mutation is only possible if the ligand is protein-like')
+                    raise GMXMMPBSA_ERROR('Mutation is only possible if the ligand is protein-like')
                 self.mutant_ligand_str = parmed.read_PDB(self.ligand_pdb_fixed)
                 self.mutatexala(self.mutant_ligand_str)
-                self.mutant_ligand_str.save(self.mutant_ligand_pdb_fixed, 'pdb', True)
+                self.mutant_ligand_str.save(self.mutant_ligand_pdb_fixed, 'pdb', True, renumber=False)
 
         # Get residue form receptor-ligand interface
         if self.print_residues:
@@ -404,11 +448,11 @@ def mutatexala(self, structure):
         idx = 0
         found = False
         if not self.INPUT['mutant_res']:
-            raise MMPBSA_Error("No residue for mutation was defined")
+            raise GMXMMPBSA_ERROR("No residue for mutation was defined")
         chain, resnum = self.INPUT['mutant_res'].split(':')
 
         if not chain or not resnum:
-            raise MMPBSA_Error("No residue was defined")
+            raise GMXMMPBSA_ERROR("No residue was defined")
         for res in structure.residues:
             if res.number == int(resnum) and res.chain == chain:
                 found = True
@@ -419,9 +463,132 @@ def mutatexala(self, structure):
             excluded_mask = ':{} &!@CB,C,CA,N,O'.format(idx + 1)
             structure.strip(excluded_mask)
         else:
-            raise MMPBSA_Error('Residue {}:{} not found'.format(chain, resnum))
-
-    def fix_H_ATOMS(self, structure):
+            raise GMXMMPBSA_ERROR('Residue {}:{} not found'.format(chain, resnum))
+
+    def fix_chains_IDs(self, com_str, rec_str, lig_str, ref_str=None):
+        if ref_str:
+            if len(ref_str.residues) < len(rec_str.residues):
+                raise ('error')
+            chains = []
+            for res in ref_str.residues:
+                if res.chain not in chains:
+                    chains.append(res.chain)
+            c = 0
+            for res in com_str.residues:
+                if c >= len(ref_str.residues):
+                    l = c - len(rec_str.residues)
+                    logging.warning('Differences in the number of residues between the reference and complex '
+                                    'structure. Arbitrarily assigning chain ID to the ligand in the complex')
+                    res.chain = chains_letters[chains_letters.index(chains[-1]) + 1]
+                    lig_str.residues[l].chain = chains_letters[chains_letters.index(chains[-1]) + 1]
+                elif c < len(rec_str.residues):
+                    res.chain = ref_str.residues[c].chain
+                    rec_str.residues[c].chain = ref_str.residues[c].chain
+                else:
+                    res.chain = ref_str.residues[c].chain
+                    lig_str.residues[c - len(rec_str.residues)].chain = ref_str.residues[c].chain
+                c += 1
+        else:
+            assign = False
+            if self.INPUT['assign_chainID'] == 1:
+                assign = not com_str.residues[0].chain  # pretty simple
+                if assign:
+                    logging.info('Chains ID not found. Assigning chains IDs...')
+                else:
+                    logging.info('Chains ID found. Ignoring chains ID assignation...')
+            elif self.INPUT['assign_chainID'] == 2:
+                assign = True
+                if not com_str.residues[0].chain:
+                    logging.warning('Already have chain ID. Re-assigning ID...')
+                else:
+                    logging.warning('Assigning chains ID...')
+            elif self.INPUT['assign_chainID'] == 0 and self.FILES.complex_tpr[-3] == 'gro':
+                assign = True
+                logging.warning('No reference structure was found and the gro format was used in the complex '
+                                'structure. Assigning chains ID...')
+
+            if assign:
+                chains_ids = []
+                chain_by_num = False
+                chain_by_ter = False
+                previous_res_number = 0
+                curr_chain_id = 'A'
+                has_nucl = 0
+                c = 0
+                for res in com_str.residues:
+                    if not res.chain:
+                        res.chain = curr_chain_id
+                        if c < len(rec_str.residues):
+                            rec_str.residues[c].chain = curr_chain_id
+                        else:
+                            lig_str.residues[c - len(rec_str.residues)].chain = curr_chain_id
+                        if curr_chain_id not in chains_ids:
+                            chains_ids.append(curr_chain_id)
+                    else:
+                        if res.chain != curr_chain_id:
+                            res.chain = curr_chain_id
+                            if c < len(rec_str.residues):
+                                rec_str.residues[c].chain = curr_chain_id
+                            else:
+                                lig_str.residues[c - len(rec_str.residues)].chain = curr_chain_id
+                        if res.chain not in chains_ids:
+                            chains_ids.append(res.chain)
+                    # see if it is the end of chain
+                    if res.number != previous_res_number + 1:
+                        if previous_res_number != 0:
+                            chain_by_num = True
+                    if chain_by_num and chain_by_ter:
+                        chain_by_num = False
+                        chain_by_ter = False
+                        curr_chain_id = chains_letters[chains_letters.index(chains_ids[-1]) + 1]
+                        res.chain = curr_chain_id
+                        if c < len(rec_str.residues):
+                            rec_str.residues[c].chain = curr_chain_id
+                        else:
+                            lig_str.residues[c - len(rec_str.residues)].chain = curr_chain_id
+                        if res.chain not in chains_ids:
+                            chains_ids.append(res.chain)
+                    elif chain_by_ter:
+                        chain_by_ter = False
+                    elif chain_by_num:
+                        chain_by_num = False
+                        curr_chain_id = chains_letters[chains_letters.index(chains_ids[-1]) + 1]
+                        res.chain = curr_chain_id
+                        if c < len(rec_str.residues):
+                            rec_str.residues[c].chain = curr_chain_id
+                        else:
+                            lig_str.residues[c - len(rec_str.residues)].chain = curr_chain_id
+                        if res.chain not in chains_ids:
+                            chains_ids.append(res.chain)
+                    for atm in res.atoms:
+                        if atm.name == 'OC2':  # only for protein
+                            res.ter = True
+                            chain_by_ter = True
+                    if parmed.residue.RNAResidue.has(res.name) or parmed.residue.DNAResidue.has(res.name):
+                        has_nucl += 1
+                    if has_nucl == 1:
+                        logging.warning('This structure contains nucleotides. We recommend that you use the reference '
+                                        'structure')
+                    previous_res_number = res.number
+                    c += 1
+
+    @staticmethod
+    def remove_MODEL(pdb_file):
+        try:
+            with open(pdb_file) as fo:
+                fo = fo.readlines()
+                for line in fo:
+                    if 'MODEL' in line or 'ENDMDL' in line:
+                        fo.remove(line)
+            with open(pdb_file, 'w') as fw:
+                for x in fo:
+                    fw.write(x)
+            return True
+        except IOError as e:
+            GMXMMPBSA_ERROR('', str(e))
+
+    @staticmethod
+    def fix_H_ATOMS(structure):
         """
         GROMACS 4.x save the pdb without atom element column, so parmed does not recognize some H atoms. Parmed assigns
         0 to the atomic number of these atoms. In order to correctly eliminate hydrogens, it is necessary to assign the
@@ -432,11 +599,13 @@ def fix_H_ATOMS(self, structure):
                 if 'H' in atom.name and atom.atomic_number == 0:
                     atom.atomic_number = 1
 
-    def properATOMS(self, structure):
+    @staticmethod
+    def properATOMS(structure):
         """
         Rename oxygen in termini from GROMACS to AMBER name
         OC1 -> 'O  '
-        OC2 -> OXT
+        OC2 -> OXT -> set this res as terminal in parmed
+
         Rename CD in ILE from GROMACS to AMBER name
         CD   ILE -> CD1 ILE
         :return:
@@ -452,8 +621,10 @@ def properATOMS(self, structure):
                     atom.name = 'O  '
                 elif atom.name == 'OC2':
                     atom.name = 'OXT'
+                    residue.ter = True  # parmed terminal
 
-    def properAspGluLys(self, structure):
+    @staticmethod
+    def properAspGluLys(structure):
         """
         Proper name for residues Asp, Glu and Lys
         """
@@ -471,7 +642,8 @@ def properAspGluLys(self, structure):
                 if 'HE2' in atoms:
                     residue.name = 'GLH'
 
-    def properHIS(self, structure):
+    @staticmethod
+    def properHIS(structure):
         """
         Compatible amber name for Histidines from protonation state
         """
@@ -487,7 +659,8 @@ def properHIS(self, structure):
                 elif 'HE2' in atoms:
                     residue.name = 'HIE'
 
-    def properCYS(self, structure):
+    @staticmethod
+    def properCYS(structure):
         """
         Rename the cys in disulfide bond
         :return:
@@ -515,7 +688,7 @@ def properCYS(self, structure):
             cys.name = 'CYX'
 
     def makeToptleap(self):
-        checkff(self.INPUT['ligand_forcefield'])
+        logging.info('Building Tleap input files...')
         with open(self.FILES.prefix + 'leap.in', 'w') as tif:
             tif.write('source {}\n'.format(self.INPUT['protein_forcefield']))
             tif.write('source {}\n'.format(self.INPUT['ligand_forcefield']))
@@ -529,7 +702,7 @@ def makeToptleap(self):
                 tif.write('R_IONS = loadpdb {}\n'.format(self.rec_ions_pdb))
                 tif.write('REC_IONS = combine { REC R_IONS}\n')
                 tif.write('saveamberparm REC_IONS {t} {p}REC.inpcrd\n'.format(t=self.receptor_pmrtop,
-                                                                            p=self.FILES.prefix))
+                                                                              p=self.FILES.prefix))
             else:
                 tif.write('saveamberparm REC {t} {p}REC.inpcrd\n'.format(t=self.receptor_pmrtop, p=self.FILES.prefix))
 
@@ -554,8 +727,8 @@ def makeToptleap(self):
             if self.rec_str_ions and self.rec_ions_after:
                 com_string += 'R_IONS '
             # elif self.rec_str_ions:
-                # com_string += 'R_IONS '
-                # com_string += 'LIG '
+            # com_string += 'R_IONS '
+            # com_string += 'LIG '
             if self.lig_str_ions:
                 com_string += 'L_IONS '
             com_string += '}\n'
@@ -564,10 +737,12 @@ def makeToptleap(self):
             tif.write('quit')
 
         tleap = self.external_progs['tleap'].full_path
-        p = subprocess.Popen([tleap, '-f', '{}'.format(self.FILES.prefix + 'leap.in')], stdout=self.log,
-                             stderr=self.log)
+        tleap_args = [tleap, '-f', '{}'.format(self.FILES.prefix + 'leap.in')]
+        if self.INPUT['debug_printlevel']:
+            logging.info('Running command: ' + ' '.join(tleap_args))
+        p = subprocess.Popen(tleap_args, stdout=self.log, stderr=self.log)
         if p.wait():
-            raise MMPBSA_Error('%s failed when querying %s' % (tleap, self.FILES.prefix + 'leap.in'))
+            raise GMXMMPBSA_ERROR('%s failed when querying %s' % (tleap, self.FILES.prefix + 'leap.in'))
 
         if self.INPUT['alarun']:
             with open(self.FILES.prefix + 'mut_leap.in', 'w') as mtif:
@@ -590,12 +765,10 @@ def makeToptleap(self):
                         mtif.write('R_IONS = loadpdb {}\n'.format(self.rec_ions_pdb))
                         mtif.write('REC_IONS = combine { REC R_IONS}\n')
                         mtif.write('saveamberparm REC_IONS {t} {p}MUT_REC.inpcrd\n'.format(
-                            t=self.mutant_receptor_pmrtop,
-                                                                                      p=self.FILES.prefix))
+                            t=self.mutant_receptor_pmrtop, p=self.FILES.prefix))
                     else:
                         mtif.write('saveamberparm REC {t} {p}MUT_REC.inpcrd\n'.format(t=self.mutant_receptor_pmrtop,
-                                                                                  p=self.FILES.prefix))
-
+                                                                                      p=self.FILES.prefix))
                 else:
                     if self.INPUT['mutant'].lower() in ['rec', 'receptor']:
                         mtif.write('REC = loadpdb {}\n'.format(self.mutant_receptor_pdb_fixed))
@@ -604,8 +777,7 @@ def makeToptleap(self):
                             mtif.write('R_IONS = loadpdb {}\n'.format(self.rec_ions_pdb))
                             mtif.write('REC_IONS = combine { REC R_IONS}\n')
                             mtif.write('saveamberparm REC_IONS {t} {p}REC.inpcrd\n'.format(
-                                t=self.mutant_receptor_pmrtop,
-                                                                                          p=self.FILES.prefix))
+                                t=self.mutant_receptor_pmrtop, p=self.FILES.prefix))
                         else:
                             mtif.write('saveamberparm REC {t} {p}MUT_REC.inpcrd\n'.format(t=self.mutant_receptor_pmrtop,
                                                                                           p=self.FILES.prefix))
@@ -619,7 +791,7 @@ def makeToptleap(self):
                             mtif.write('L_IONS = loadpdb {}\n'.format(self.lig_ions_pdb))
                             mtif.write('LIG_IONS = combine { LIG L_IONS}\n')
                             mtif.write('saveamberparm LIG_IONS {t} {p}LIG.inpcrd\n'.format(t=self.mutant_ligand_pmrtop,
-                                                                                          p=self.FILES.prefix))
+                                                                                           p=self.FILES.prefix))
                         else:
                             mtif.write('saveamberparm LIG {t} {p}MUT_LIG.inpcrd\n'.format(t=self.mutant_ligand_pmrtop,
                                                                                           p=self.FILES.prefix))
@@ -628,10 +800,10 @@ def makeToptleap(self):
                             mtif.write('R_IONS = loadpdb {}\n'.format(self.rec_ions_pdb))
                             mtif.write('REC_IONS = combine { REC R_IONS}\n')
                             mtif.write('saveamberparm REC_IONS {t} {p}REC.inpcrd\n'.format(t=self.receptor_pmrtop,
-                                                                                          p=self.FILES.prefix))
+                                                                                           p=self.FILES.prefix))
                         else:
                             mtif.write('saveamberparm REC {t} {p}REC.inpcrd\n'.format(t=self.receptor_pmrtop,
-                                                                                  p=self.FILES.prefix))
+                                                                                      p=self.FILES.prefix))
 
                     mut_com_string = 'mut_com = combine { REC LIG '
                     if self.rec_str_ions:
@@ -643,11 +815,12 @@ def makeToptleap(self):
                     mtif.write('saveamberparm mut_com {t} {p}MUT_COM.inpcrd\n'.format(t=self.mutant_complex_pmrtop,
                                                                                       p=self.FILES.prefix))
                 mtif.write('quit')
-
-            p1 = subprocess.Popen([tleap, '-f', '{}'.format(self.FILES.prefix + 'mut_leap.in')], stdout=self.log,
-                                 stderr=self.log)
+            tleap_args = [tleap, '-f', '{}'.format(self.FILES.prefix + 'mut_leap.in')]
+            if self.INPUT['debug_printlevel']:
+                logging.info('Running command: ' + ' '.join(tleap_args))
+            p1 = subprocess.Popen(tleap_args, stdout=self.log, stderr=self.log)
             if p1.wait():
-                raise MMPBSA_Error('%s failed when querying %s' % (tleap, self.FILES.prefix + 'mut_leap.in'))
+                raise GMXMMPBSA_ERROR('%s failed when querying %s' % (tleap, self.FILES.prefix + 'mut_leap.in'))
         else:
             self.mutant_complex_pmrtop = None
 
diff --git a/GMXMMPBSA/utils.py b/GMXMMPBSA/utils.py
index 903f50df..1702afc2 100644
--- a/GMXMMPBSA/utils.py
+++ b/GMXMMPBSA/utils.py
@@ -33,46 +33,54 @@
 import os
 import shutil
 from pathlib import Path
+import json
+import logging
 
-def checkff(sel_ff):
-    print('Checking if supported force fields exists...')
+def checkff():
+    """
+
+    :param sel_ff: folder/leaprc
+    Examples:
+        gmxMMPBSA/leaprc.GLYCAM_06h-1
+        oldff/leaprc.ff99SB
+        leaprc.protein.ff14SB
+
+    :return:
+    """
     amberhome = os.getenv('AMBERHOME')
     if not amberhome:
-        print('Could not found Amber. Please make sure you have sourced %s/amber.sh (if you are using sh/ksh/'
-                          'bash/zsh) or %s/amber.csh (if you are using csh/tcsh)' %
-                          (amberhome, amberhome))
+        logging.error('Could not found Amber. Please make sure you have sourced %s/amber.sh (if you are using sh/ksh/'
+              'bash/zsh) or %s/amber.csh (if you are using csh/tcsh)' %
+              (amberhome, amberhome))
         return
     amberhome = Path(amberhome)
-    data_info = {'forcefield': {}}
-    current_file_path = Path(__file__).parent
-    with open(Path(__file__).parent.joinpath('data/info.dat')) as f:
-        for line in f.readlines():
-            if line.startswith('FF:'):
-                ff = line.split()[1]
-                folder = line.split()[2]
-                files = line.split()[3:]
-                if ff not in data_info['forcefield']:
-                    data_info['forcefield'][ff] = {folder: files}
-                else:
-                    data_info['forcefield'][ff][folder] = files
-    try:
-        leap_dat = amberhome.joinpath('dat/leap/')
-        if not leap_dat.joinpath('cmd/' + data_info['forcefield'][sel_ff]['cmd'][0]).exists():
-            shutil.copy(current_file_path.joinpath('data/' + data_info['forcefield'][sel_ff]['cmd'][0]),
-                        leap_dat.joinpath('cmd'))
-            shutil.copy(current_file_path.joinpath('data/' + data_info['forcefield'][sel_ff]['prep'][0]),
-                        leap_dat.joinpath('prep'))
-            shutil.copy(current_file_path.joinpath('data/' + data_info['forcefield'][sel_ff]['parm'][0]),
-                        leap_dat.joinpath('parm'))
-            for f in data_info['forcefield'][sel_ff]['lib']:
-                shutil.copy(current_file_path.joinpath('data/' + f), leap_dat.joinpath('lib'))
-            print(f'Coping {sel_ff} to Amber data... Done')
-    except:
-        pass
 
+    logging.info('Checking if supported force fields exists in Amber data...')
+
+    data_path = Path(__file__).parent.joinpath('data')
+    info_file = data_path.joinpath('info.dat')
+    with info_file.open('r') as read_file:
+        data = json.load(read_file)
+
+    leap_dat = amberhome.joinpath('dat/leap/')
+
+    for ff in data['forcefield']:
+        for p in data['forcefield'][ff]:
+            gmxf = leap_dat.joinpath(p, 'gmxMMPBSA')
+            if not gmxf.exists():
+                gmxf.mkdir()
+            if type(data['forcefield'][ff][p]) == list:
+                for l in data['forcefield'][ff][p]:
+                    cf = data_path.joinpath(l)
+                    if cf.exists() and not gmxf.joinpath(l).exists():
+                        shutil.copy(cf, gmxf)
+            else:
+                cf = data_path.joinpath(data['forcefield'][ff][p])
+                if cf.exists() and not gmxf.joinpath(p).exists():
+                    shutil.copy(cf, gmxf)
 # +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 
-def remove(flag, mpi_size=0, fnpre='_MMPBSA_'):
+def remove(flag, mpi_size=0, fnpre='_GMXMMPBSA_'):
     """ Removes temporary files. Allows for different levels of cleanliness """
 
     # A list of all input files that we keep for the flag -use-mdins
diff --git a/README.md b/README.md
index 21395cb0..77666eb0 100644
--- a/README.md
+++ b/README.md
@@ -250,6 +250,7 @@ with versions higher than 2016.x but with limitations
 
 ### Examples...
 * [Protein-DNA binding free energy calculations](https://github.com/Valdes-Tresanco-MS/gmx_MMPBSA/tree/master/test_files/Protein_DNA)
+* [Protein-DNA-RNA-Ion-Ligand binding free energy calculations](https://github.com/Valdes-Tresanco-MS/gmx_MMPBSA/tree/master/test_files/Protein_DNA_RNA_Ion_ligand)
 * [Protein-ligand binding free energy calculations (Single Trajectory method)](https://github.com/Valdes-Tresanco-MS/gmx_MMPBSA/tree/master/test_files/Protein_ligand/ST) (based on this [tutorial](https://ambermd.org/tutorials/advanced/tutorial3/py_script/section1.php))
 * [Protein-ligand binding free energy calculations (Multiple Trajectory method)](https://github.com/Valdes-Tresanco-MS/gmx_MMPBSA/tree/master/test_files/Protein_ligand/MT) (based on this [tutorial](https://ambermd.org/tutorials/advanced/tutorial3/py_script/section1.php))
 * [MMPBSA with membrane proteins](https://github.com/Valdes-Tresanco-MS/gmx_MMPBSA/tree/master/test_files/Protein_membrane)
@@ -320,6 +321,11 @@ Complex:
   -ct [TRJ [TRJ ...]]   Input trajectories of the complex. Make sure the trajectory is fitted and
                          pbc have been removed. Allowed formats: *.xtc (recommended), *.trr, *.pdb
                          (specify as many as you'd like). (default: None)
+  -cr <PDB File>        Complex Reference Structure file. This option is optional but recommended 
+                         (Use the PDB file used to generate the topology in GROMACS). If not defined,
+                         the chains ID assignment (if the structure used in -cs does not have chain
+                         IDs) will be done automatically according to the structure (can generate
+                         inconsistencies). (default: None)
 
 Receptor:
   Receptor files and info that are needed to perform the calculation. If the receptor info is not 
@@ -421,11 +427,24 @@ characters (in which case the whole variable name is required). For example, “
 However, “stare” and “sta” will match nothing.
 
 **&general namelist variables**
+```diff
++ New input variable added
+``` 
+`assign_chainID` Defines the chains ID assignment mode. _It is ignored when defining a reference structure 
+(recommended)_. If `assign_chainID = 1`, gmx_MMPBSA check if the structure has no chains ID and it is assigned 
+according to the structure<sup>1</sup>. If `assign_chainID = 2`, `gmx_MMPBSA` re-assign the chains ID, exist or not, 
+ according to the structure<sup>1</sup> (can generate inconsistencies). If a `*.gro` file was used for complex structure 
+(`-cs` flag) and not reference structure was provided, `gmx_MMPBSA` assume `assign_chainID = 1`. (Default = 0)
+
+_<sup>1</sup> The chain ID is assigned according to two criteria: **terminal amino acids** and **residue numbering**. If both criteria 
+or residue numbering changes are present, we assign a new chain ID. If there are terminal amino acids but the 
+numbering of the residue continues, we do not change the ID of the chain._
 
 `debug_printlevel` MMPBSA.py prints errors by raising exceptions, and not catching fatal errors. If debug_printlevel 
 is set to 0, then detailed tracebacks (effectively the call stack showing exactly where in the program the 
 error occurred) is suppressed, so only the error message is printed. If debug_printlevel is set to 1 or 
-higher, all tracebacks are printed, which aids in debugging of issues. Default: 0. (Advanced Option)
+higher, all tracebacks are printed, which aids in debugging of issues. *Now `gmx_MMPBSA` shows the command line used 
+to build AMBER topologies when `debug_printlevel > 1`*. Default: 0. (Advanced Option)
 
 `startframe` The frame from which to begin extracting snapshots from the full, concatenated trajectory comprised
 of every trajectory file placed on the command-line. This is always the first frame read. (Default = 1)  
@@ -462,7 +481,7 @@ inconsistencies with defined internal temperature (298.15 K) when nmode is used
 `gmx_path` Define an additional path to search for GROMACS executables. This path takes precedence over the path 
 defined in the PATH variable. In these path the following executables will be searched: `gmx`, `gmx_mpi`, `gmx_d`, 
 `gmx_mpi_d` (Gromcas > 5.x.x), `make_ndx` and `trjconv` (GROMACS 4.x.x) 
-   
+
 `interval` The offset from which to choose frames from each trajectory file. For example, an interval of 2 will pull
 every 2nd frame beginning at startframe and ending less than or equal to endframe. (Default = 1)
 
@@ -513,8 +532,13 @@ Force fields tested:
 * "leaprc.gaff2"
 * "leaprc.GLYCAM_06j-1"    (Compatible with amber12SB and later)
 * "leaprc.GLYCAM_06EPb"    (Compatible with amber12SB and later)
-* "leaprc.GLYCAM_06h-1"    (Included in gmx_MMPBSA package. If it is selected will be copied to $AMBERHOME/dat/leap. Compatible with amber99SB and earlier)
-
+* "gmxMMPBSA/leaprc.GLYCAM_06h-1"    <sup>1</sup>(Included in gmx_MMPBSA package. Compatible with 
+  amber99SB and earlier)
+* "gmxMMPBSA/leaprc.zaa99SB"    <sup>1</sup>Parameters for Zwitterionic amino acids. (Included in gmx_MMPBSA package. Compatible 
+  with amber 99SB)
+  
+<sup>1</sup> We create a new folder (named _gmxMMPBSA_) in each one of the Amber's parameter folders ($AMBERHOME/dat/leap/[cmd, prep, lib, parm]/gmxMMPBSA).
+This way, we keep gmx_MMPBSA data separated from Amber's.
 ```diff
 + New input variable added
 ```
@@ -825,7 +849,7 @@ igb=8, saltcon=0.150, intdiel=10
 #make sure to change this parameter to 'ligand' is the mutation is going to be performed 
 #in the ligand
 mutant='receptor'
-mutant_res='B:65'
+mutant_res='B:12'
 /
 --------------------------------------------------------
 Sample input file for entropy calculations


Test patch:
diff --git a/test_files/Alanine_scanning/mmpbsa.in b/test_files/Alanine_scanning/mmpbsa.in
index 5751f46f..ea8de05c 100755
--- a/test_files/Alanine_scanning/mmpbsa.in
+++ b/test_files/Alanine_scanning/mmpbsa.in
@@ -12,5 +12,5 @@ igb=8, saltcon=0.150, intdiel=10
 &alanine_scanning
 #make sure to change this parameter to 'ligand' is the mutation is going to be performed in the ligand
 mutant='receptor'
-mutant_res='B:65'
+mutant_res='B:12'
 /