Макромолекулярный докинг¶
Подготовка¶
In [78]:
from subprocess import run
from IPython.display import display, Image, HTML
import matplotlib.pyplot as plt
Скачаем файлы для докинга.
In [1]:
%%bash
wget http://kodomo.cmm.msu.ru/~golovin/zdock/amylase.pdb
wget http://kodomo.cmm.msu.ru/~golovin/zdock/camelid.pdb
wget http://kodomo.cmm.msu.ru/~golovin/zdock/uniCHARMM
--2020-05-18 17:38:59-- http://kodomo.cmm.msu.ru/~golovin/zdock/amylase.pdb
Resolving kodomo.cmm.msu.ru (kodomo.cmm.msu.ru)... 93.180.63.127
Connecting to kodomo.cmm.msu.ru (kodomo.cmm.msu.ru)|93.180.63.127|:80... connected.
HTTP request sent, awaiting response... 200 OK
Length: 387504 (378K) [chemical/x-pdb]
Saving to: `amylase.pdb'
0K .......... .......... .......... .......... .......... 13% 183M 0s
50K .......... .......... .......... .......... .......... 26% 1.69M 0s
100K .......... .......... .......... .......... .......... 39% 226M 0s
150K .......... .......... .......... .......... .......... 52% 179M 0s
200K .......... .......... .......... .......... .......... 66% 204M 0s
250K .......... .......... .......... .......... .......... 79% 215M 0s
300K .......... .......... .......... .......... .......... 92% 232M 0s
350K .......... .......... ........ 100% 196M=0.03s
2020-05-18 17:38:59 (12.1 MB/s) - `amylase.pdb' saved [387504/387504]
--2020-05-18 17:38:59-- http://kodomo.cmm.msu.ru/~golovin/zdock/camelid.pdb
Resolving kodomo.cmm.msu.ru (kodomo.cmm.msu.ru)... 93.180.63.127
Connecting to kodomo.cmm.msu.ru (kodomo.cmm.msu.ru)|93.180.63.127|:80... connected.
HTTP request sent, awaiting response... 200 OK
Length: 73224 (72K) [chemical/x-pdb]
Saving to: `camelid.pdb'
0K .......... .......... .......... .......... .......... 69% 162M 0s
50K .......... .......... . 100% 244M=0s
2020-05-18 17:38:59 (180 MB/s) - `camelid.pdb' saved [73224/73224]
--2020-05-18 17:38:59-- http://kodomo.cmm.msu.ru/~golovin/zdock/uniCHARMM
Resolving kodomo.cmm.msu.ru (kodomo.cmm.msu.ru)... 93.180.63.127
Connecting to kodomo.cmm.msu.ru (kodomo.cmm.msu.ru)|93.180.63.127|:80... connected.
HTTP request sent, awaiting response... 200 OK
Length: 17376 (17K)
Saving to: `uniCHARMM'
0K .......... ...... 100% 158M=0s
2020-05-18 17:38:59 (158 MB/s) - `uniCHARMM' saved [17376/17376]
In [2]:
!ls
amylase.pdb camelid.pdb task10.ipynb uniCHARMM
Добавим водороды в модели.
In [11]:
!pdb2gmx -f amylase.pdb -o amylase_h.pdb -p amylase_topol.top -ignh -ff gromos53a6 -water spc
:-) G R O M A C S (-:
S C A M O R G
:-) VERSION 4.5.5 (-:
Written by Emile Apol, Rossen Apostolov, Herman J.C. Berendsen,
Aldert van Buuren, Pär Bjelkmar, Rudi van Drunen, Anton Feenstra,
Gerrit Groenhof, Peter Kasson, Per Larsson, Pieter Meulenhoff,
Teemu Murtola, Szilard Pall, Sander Pronk, Roland Schulz,
Michael Shirts, Alfons Sijbers, Peter Tieleman,
Berk Hess, David van der Spoel, and Erik Lindahl.
Copyright (c) 1991-2000, University of Groningen, The Netherlands.
Copyright (c) 2001-2010, The GROMACS development team at
Uppsala University & The Royal Institute of Technology, Sweden.
check out http://www.gromacs.org for more information.
This program is free software; you can redistribute it and/or
modify it under the terms of the GNU General Public License
as published by the Free Software Foundation; either version 2
of the License, or (at your option) any later version.
:-) pdb2gmx (-:
Option Filename Type Description
------------------------------------------------------------
-f amylase.pdb Input Structure file: gro g96 pdb tpr etc.
-o amylase_h.pdb Output Structure file: gro g96 pdb etc.
-p amylase_topol.top Output Topology file
-i posre.itp Output Include file for topology
-n clean.ndx Output, Opt. Index file
-q clean.pdb Output, Opt. Structure file: gro g96 pdb etc.
Option Type Value Description
------------------------------------------------------
-[no]h bool no Print help info and quit
-[no]version bool no Print version info and quit
-nice int 0 Set the nicelevel
-chainsep enum id_or_ter Condition in PDB files when a new chain should
be started (adding termini): id_or_ter,
id_and_ter, ter, id or interactive
-merge enum no Merge multiple chains into a single
[moleculetype]: no, all or interactive
-ff string gromos53a6 Force field, interactive by default. Use -h
for information.
-water enum spc Water model to use: select, none, spc, spce,
tip3p, tip4p or tip5p
-[no]inter bool no Set the next 8 options to interactive
-[no]ss bool no Interactive SS bridge selection
-[no]ter bool no Interactive termini selection, instead of charged
(default)
-[no]lys bool no Interactive lysine selection, instead of charged
-[no]arg bool no Interactive arginine selection, instead of charged
-[no]asp bool no Interactive aspartic acid selection, instead of
charged
-[no]glu bool no Interactive glutamic acid selection, instead of
charged
-[no]gln bool no Interactive glutamine selection, instead of
neutral
-[no]his bool no Interactive histidine selection, instead of
checking H-bonds
-angle real 135 Minimum hydrogen-donor-acceptor angle for a
H-bond (degrees)
-dist real 0.3 Maximum donor-acceptor distance for a H-bond (nm)
-[no]una bool no Select aromatic rings with united CH atoms on
phenylalanine, tryptophane and tyrosine
-[no]ignh bool yes Ignore hydrogen atoms that are in the coordinate
file
-[no]missing bool no Continue when atoms are missing, dangerous
-[no]v bool no Be slightly more verbose in messages
-posrefc real 1000 Force constant for position restraints
-vsite enum none Convert atoms to virtual sites: none, hydrogens
or aromatics
-[no]heavyh bool no Make hydrogen atoms heavy
-[no]deuterate bool no Change the mass of hydrogens to 2 amu
-[no]chargegrp bool yes Use charge groups in the .rtp file
-[no]cmap bool yes Use cmap torsions (if enabled in the .rtp file)
-[no]renum bool no Renumber the residues consecutively in the output
-[no]rtpres bool no Use .rtp entry names as residue names
Using the Gromos53a6 force field in directory gromos53a6.ff
Opening force field file /usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b
Reading amylase.pdb...
Read 3898 atoms
Analyzing pdb file
Splitting chemical chains based on TER records or chain id changing.
There are 1 chains and 0 blocks of water and 496 residues with 3898 atoms
chain #res #atoms
1 'A' 495 3898
All occupancies are one
Opening force field file /usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp
Atomtype 1
Reading residue database... (gromos53a6)
Opening force field file /usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp
Using default: not generating all possible dihedrals
Using default: excluding 3 bonded neighbors
Using default: generating 1,4 H--H interactions
Using default: removing impropers on same bond as a proper
Residue 108
Sorting it all out...
Opening force field file /usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb
Opening force field file /usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb
Opening force field file /usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb
Back Off! I just backed up amylase_topol.top to ./#amylase_topol.top.1#
Processing chain 1 'A' (3898 atoms, 495 residues)
Analysing hydrogen-bonding network for automated assignment of histidine
protonation. 761 donors and 727 acceptors were found.
There are 1112 hydrogen bonds
Will use HISE for residue 15
Will use HISE for residue 101
Will use HISD for residue 201
Will use HISD for residue 215
Will use HISE for residue 299
Will use HISE for residue 305
Will use HISE for residue 331
Will use HISE for residue 386
Will use HISE for residue 491
Identified residue TYR2 as a starting terminus.
Identified residue LEU496 as a ending terminus.
8 out of 8 lines of specbond.dat converted successfully
Special Atom Distance matrix:
HIS15 CYS28 CYS70 MET82 CYS86 HIS101 MET102
NE2108 SG226 SG568 SD667 SG699 NE2817 SD824
CYS28 SG226 1.477
CYS70 SG568 2.005 2.128
MET82 SD667 1.264 0.664 1.475
CYS86 SG699 1.513 0.203 1.981 0.534
HIS101 NE2817 1.466 2.637 1.962 2.164 2.578
MET102 SD824 1.986 2.772 1.528 2.188 2.655 0.870
CYS103 SG831 2.123 3.077 1.577 2.469 2.979 1.037 0.737
CYS115 SG895 2.157 2.309 0.203 1.653 2.156 1.985 1.471
CYS119 SG923 2.402 3.163 1.363 2.518 3.043 1.469 0.923
CYS141 SG1096 2.888 4.102 3.204 3.640 4.040 1.497 1.749
CYS160 SG1242 2.772 3.997 3.205 3.558 3.941 1.420 1.753
MET178 SD1384 2.656 2.994 1.850 2.453 2.834 1.782 1.043
HIS201 NE21563 1.740 3.049 2.737 2.701 3.028 0.792 1.580
MET202 SD1570 1.804 2.720 2.352 2.331 2.649 0.825 1.111
HIS215 NE21676 2.642 2.416 2.317 2.122 2.258 2.423 2.034
MET274 SD2144 2.653 3.240 4.641 3.546 3.408 3.660 4.424
MET287 SD2255 1.849 2.658 3.493 2.682 2.706 2.091 2.739
HIS299 NE22352 0.536 1.992 2.086 1.692 2.008 1.065 1.743
HIS305 NE22402 1.473 2.809 3.217 2.711 2.898 2.036 2.850
MET328 SD2572 1.412 2.027 3.367 2.252 2.160 2.491 3.157
HIS331 NE22596 2.492 2.925 4.402 3.239 3.060 3.331 4.014
MET339 SD2662 0.507 1.636 2.455 1.598 1.730 1.845 2.456
CYS378 SG2970 1.529 1.356 2.560 1.545 1.497 2.917 3.271
CYS384 SG3017 1.340 1.315 2.498 1.476 1.456 2.742 3.127
HIS386 NE23036 1.257 0.955 2.517 1.270 1.126 2.699 3.069
MET394 SD3115 2.231 2.212 4.016 2.685 2.399 3.533 4.122
CYS450 SG3564 3.335 2.796 4.811 3.404 2.991 4.742 5.228
CYS462 SG3645 3.478 2.975 4.970 3.576 3.172 4.888 5.389
HIS491 NE23860 2.628 2.179 4.197 2.766 2.367 3.964 4.451
CYS103 CYS115 CYS119 CYS141 CYS160 MET178 HIS201
SG831 SG895 SG923 SG1096 SG1242 SD1384 NE21563
CYS115 SG895 1.515
CYS119 SG923 0.491 1.251
CYS141 SG1096 1.755 3.157 2.151
CYS160 SG1242 1.802 3.169 2.218 0.203
MET178 SD1384 1.689 1.750 1.635 2.374 2.384
HIS201 NE21563 1.711 2.771 2.183 1.277 1.117 2.360
MET202 SD1570 1.644 2.362 1.991 1.560 1.442 1.536 0.963
HIS215 NE21676 2.738 2.313 2.748 3.305 3.242 1.362 2.862
MET274 SD2144 4.540 4.803 4.922 4.537 4.358 5.048 3.318
MET287 SD2255 3.121 3.590 3.516 2.799 2.607 3.134 1.690
HIS299 NE22352 1.799 2.205 2.156 2.412 2.297 2.554 1.272
HIS305 NE22402 2.743 3.343 3.150 2.914 2.779 3.729 1.791
MET328 SD2572 3.385 3.522 3.729 3.596 3.426 3.691 2.323
HIS331 NE22596 4.314 4.545 4.689 4.169 3.976 4.438 2.974
MET339 SD2662 2.537 2.616 2.840 3.171 3.041 3.151 1.957
CYS378 SG2970 3.289 2.761 3.425 4.358 4.256 3.837 3.236
CYS384 SG3017 3.151 2.697 3.310 4.175 4.070 3.712 3.041
HIS386 NE23036 3.203 2.714 3.369 4.145 4.028 3.557 2.979
MET394 SD3115 4.341 4.196 4.630 4.718 4.551 4.578 3.443
CYS450 SG3564 5.444 5.005 5.662 6.024 5.865 5.594 4.755
CYS462 SG3645 5.589 5.165 5.811 6.160 6.000 5.774 4.887
HIS491 NE23860 4.730 4.381 4.970 5.214 5.051 4.783 3.955
MET202 HIS215 MET274 MET287 HIS299 HIS305 MET328
SD1570 NE21676 SD2144 SD2255 NE22352 NE22402 SD2572
HIS215 NE21676 1.936
MET274 SD2144 3.747 4.709
MET287 SD2255 1.755 2.839 2.285
HIS299 NE22352 1.539 2.768 2.768 1.792
HIS305 NE22402 2.481 3.921 2.025 2.016 1.238
MET328 SD2572 2.515 3.322 1.406 1.306 1.624 1.553
HIS331 NE22596 3.161 3.913 1.193 1.475 2.632 2.349 1.118
MET339 SD2662 2.180 3.077 2.197 1.837 0.796 1.173 1.088
CYS378 SG2970 3.300 3.606 2.788 3.050 1.970 2.271 1.998
CYS384 SG3017 3.122 3.499 2.664 2.862 1.779 2.088 1.827
HIS386 NE23036 2.958 3.195 2.565 2.598 1.765 2.188 1.590
MET394 SD3115 3.569 4.001 1.309 2.309 2.583 2.394 1.131
CYS450 SG3564 4.794 4.856 2.361 3.623 3.769 3.623 2.482
CYS462 SG3645 4.954 5.052 2.384 3.762 3.901 3.703 2.607
HIS491 NE23860 3.938 4.036 1.953 2.750 3.053 3.044 1.699
HIS331 MET339 CYS378 CYS384 HIS386 MET394 CYS450
NE22596 SD2662 SG2970 SG3017 NE23036 SD3115 SG3564
MET339 SD2662 2.198
CYS378 SG2970 3.007 1.364
CYS384 SG3017 2.860 1.162 0.202
HIS386 NE23036 2.587 1.119 0.563 0.470
MET394 SD3115 1.364 1.855 1.999 1.918 1.664
CYS450 SG3564 2.558 2.995 2.514 2.545 2.340 1.371
CYS462 SG3645 2.655 3.121 2.629 2.663 2.483 1.486 0.202
HIS491 NE23860 1.824 2.332 2.180 2.149 1.829 0.710 0.917
CYS462
SG3645
HIS491 NE23860 1.091
Linking CYS-28 SG-226 and CYS-86 SG-699...
Linking CYS-70 SG-568 and CYS-115 SG-895...
Linking CYS-141 SG-1096 and CYS-160 SG-1242...
Linking CYS-378 SG-2970 and CYS-384 SG-3017...
Linking CYS-450 SG-3564 and CYS-462 SG-3645...
Start terminus TYR-2: NH3+
End terminus LEU-496: COO-
Checking for duplicate atoms....
Now there are 495 residues with 5087 atoms
Making bonds...
Number of bonds was 5207, now 5202
Generating angles, dihedrals and pairs...
Before cleaning: 8104 pairs
Before cleaning: 10145 dihedrals
Making cmap torsions...There are 2623 dihedrals, 2788 impropers, 7653 angles
8104 pairs, 5202 bonds and 0 virtual sites
Total mass 55217.920 a.m.u.
Total charge -6.000 e
Writing topology
Back Off! I just backed up posre.itp to ./#posre.itp.1#
Writing coordinate file...
Back Off! I just backed up amylase_h.pdb to ./#amylase_h.pdb.1#
--------- PLEASE NOTE ------------
You have successfully generated a topology from: amylase.pdb.
The Gromos53a6 force field and the spc water model are used.
--------- ETON ESAELP ------------
gcq#270: "AH ....Satisfaction" (IRIX imapd)
In [13]:
!pdb2gmx -f camelid.pdb -o camelid_h.pdb -p camelid_topol.top -ignh -ff gromos53a6 -water spc
:-) G R O M A C S (-:
Gromacs Runs One Microsecond At Cannonball Speeds
:-) VERSION 4.5.5 (-:
Written by Emile Apol, Rossen Apostolov, Herman J.C. Berendsen,
Aldert van Buuren, Pär Bjelkmar, Rudi van Drunen, Anton Feenstra,
Gerrit Groenhof, Peter Kasson, Per Larsson, Pieter Meulenhoff,
Teemu Murtola, Szilard Pall, Sander Pronk, Roland Schulz,
Michael Shirts, Alfons Sijbers, Peter Tieleman,
Berk Hess, David van der Spoel, and Erik Lindahl.
Copyright (c) 1991-2000, University of Groningen, The Netherlands.
Copyright (c) 2001-2010, The GROMACS development team at
Uppsala University & The Royal Institute of Technology, Sweden.
check out http://www.gromacs.org for more information.
This program is free software; you can redistribute it and/or
modify it under the terms of the GNU General Public License
as published by the Free Software Foundation; either version 2
of the License, or (at your option) any later version.
:-) pdb2gmx (-:
Option Filename Type Description
------------------------------------------------------------
-f camelid.pdb Input Structure file: gro g96 pdb tpr etc.
-o camelid_h.pdb Output Structure file: gro g96 pdb etc.
-p camelid_topol.top Output Topology file
-i posre.itp Output Include file for topology
-n clean.ndx Output, Opt. Index file
-q clean.pdb Output, Opt. Structure file: gro g96 pdb etc.
Option Type Value Description
------------------------------------------------------
-[no]h bool no Print help info and quit
-[no]version bool no Print version info and quit
-nice int 0 Set the nicelevel
-chainsep enum id_or_ter Condition in PDB files when a new chain should
be started (adding termini): id_or_ter,
id_and_ter, ter, id or interactive
-merge enum no Merge multiple chains into a single
[moleculetype]: no, all or interactive
-ff string gromos53a6 Force field, interactive by default. Use -h
for information.
-water enum spc Water model to use: select, none, spc, spce,
tip3p, tip4p or tip5p
-[no]inter bool no Set the next 8 options to interactive
-[no]ss bool no Interactive SS bridge selection
-[no]ter bool no Interactive termini selection, instead of charged
(default)
-[no]lys bool no Interactive lysine selection, instead of charged
-[no]arg bool no Interactive arginine selection, instead of charged
-[no]asp bool no Interactive aspartic acid selection, instead of
charged
-[no]glu bool no Interactive glutamic acid selection, instead of
charged
-[no]gln bool no Interactive glutamine selection, instead of
neutral
-[no]his bool no Interactive histidine selection, instead of
checking H-bonds
-angle real 135 Minimum hydrogen-donor-acceptor angle for a
H-bond (degrees)
-dist real 0.3 Maximum donor-acceptor distance for a H-bond (nm)
-[no]una bool no Select aromatic rings with united CH atoms on
phenylalanine, tryptophane and tyrosine
-[no]ignh bool yes Ignore hydrogen atoms that are in the coordinate
file
-[no]missing bool no Continue when atoms are missing, dangerous
-[no]v bool no Be slightly more verbose in messages
-posrefc real 1000 Force constant for position restraints
-vsite enum none Convert atoms to virtual sites: none, hydrogens
or aromatics
-[no]heavyh bool no Make hydrogen atoms heavy
-[no]deuterate bool no Change the mass of hydrogens to 2 amu
-[no]chargegrp bool yes Use charge groups in the .rtp file
-[no]cmap bool yes Use cmap torsions (if enabled in the .rtp file)
-[no]renum bool no Renumber the residues consecutively in the output
-[no]rtpres bool no Use .rtp entry names as residue names
Using the Gromos53a6 force field in directory gromos53a6.ff
Opening force field file /usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b
Reading camelid.pdb...
Read 903 atoms
Analyzing pdb file
Splitting chemical chains based on TER records or chain id changing.
There are 1 chains and 0 blocks of water and 111 residues with 903 atoms
chain #res #atoms
1 'B' 123 903
All occupancies are one
Opening force field file /usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp
Atomtype 1
Reading residue database... (gromos53a6)
Opening force field file /usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp
Using default: not generating all possible dihedrals
Using default: excluding 3 bonded neighbors
Using default: generating 1,4 H--H interactions
Using default: removing impropers on same bond as a proper
Residue 108
Sorting it all out...
Opening force field file /usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb
Opening force field file /usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb
Opening force field file /usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb
Processing chain 1 'B' (903 atoms, 123 residues)
Identified residue GLN1 as a starting terminus.
Identified residue VAL111 as a ending terminus.
8 out of 8 lines of specbond.dat converted successfully
Special Atom Distance matrix:
CYS22 MET34 CYS45 MET82 CYS92
SG143 SD215 SG306 SD588 SG693
MET34 SD215 0.667
CYS45 SG306 1.465 1.705
MET82 SD588 1.290 1.645 1.477
CYS92 SG693 0.204 0.644 1.283 1.231
CYS100 SG792 1.473 1.646 0.204 1.609 1.284
Linking CYS-22 SG-143 and CYS-92 SG-693...
Linking CYS-45 SG-306 and CYS-100 SG-792...
Start terminus GLN-1: NH3+
End terminus VAL-111: COO-
Checking for duplicate atoms....
Now there are 123 residues with 1176 atoms
Making bonds...
Warning: Long Bond (201-203 = 0.338522 nm)
Number of bonds was 1202, now 1197
Generating angles, dihedrals and pairs...
Before cleaning: 1935 pairs
Before cleaning: 2304 dihedrals
Making cmap torsions...There are 628 dihedrals, 603 impropers, 1748 angles
1935 pairs, 1197 bonds and 0 virtual sites
Total mass 12878.351 a.m.u.
Total charge 2.000 e
Writing topology
Back Off! I just backed up posre.itp to ./#posre.itp.2#
Writing coordinate file...
--------- PLEASE NOTE ------------
You have successfully generated a topology from: camelid.pdb.
The Gromos53a6 force field and the spc water model are used.
--------- ETON ESAELP ------------
gcq#362: "Can I have everything louder than everything else?" (Deep Purple)
In [14]:
!ls
#amylase_h.pdb.1# amylase.pdb camelid_h.pdb uniCHARMM #amylase_topol.top.1# amylase_h.pdb camelid_topol.top #posre.itp.1# amylase_topol.top posre.itp #posre.itp.2# camelid.pdb task10.ipynb
Препроцессинг с помощью mark_sur.
In [15]:
!mark_sur
Usage: mark_sur in_pdb_file out_pdb_file Mark the surface residues of a PDB file
Как видим, эта утилита отмечает, какие остатки экспонированы на поверхность.
In [16]:
!mark_sur amylase_h.pdb amylase_hm.pdb
1 TYR N unknown type. rad set to 1.9, chg 0
2 TYR H1 unknown type. rad set to 1.9, chg 0
3 TYR H2 unknown type. rad set to 1.9, chg 0
4 TYR H3 unknown type. rad set to 1.9, chg 0
9 TYR HD1unknown type. rad set to 1.9, chg 0
11 TYR HD2unknown type. rad set to 1.9, chg 0
13 TYR HE1unknown type. rad set to 1.9, chg 0
15 TYR HE2unknown type. rad set to 1.9, chg 0
18 TYR HH unknown type. rad set to 1.9, chg 0
19 TYR C unknown type. rad set to 1.9, chg 0
20 TYR O unknown type. rad set to 1.9, chg 0
21 ALA N unknown type. rad set to 1.9, chg 0
22 ALA H unknown type. rad set to 1.9, chg 0
25 ALA C unknown type. rad set to 1.9, chg 0
26 ALA O unknown type. rad set to 1.9, chg 0
27 PRO N unknown type. rad set to 1.9, chg 0
32 PRO C unknown type. rad set to 1.9, chg 0
33 PRO O unknown type. rad set to 1.9, chg 0
34 GLN N unknown type. rad set to 1.9, chg 0
35 GLN H unknown type. rad set to 1.9, chg 0
42 GLN 1HE2unknown type. rad set to 1.9, chg 0
43 GLN 2HE2unknown type. rad set to 1.9, chg 0
44 GLN C unknown type. rad set to 1.9, chg 0
45 GLN O unknown type. rad set to 1.9, chg 0
46 THR N unknown type. rad set to 1.9, chg 0
47 THR H unknown type. rad set to 1.9, chg 0
51 THR HG1unknown type. rad set to 1.9, chg 0
53 THR C unknown type. rad set to 1.9, chg 0
54 THR O unknown type. rad set to 1.9, chg 0
55 GLN N unknown type. rad set to 1.9, chg 0
56 GLN H unknown type. rad set to 1.9, chg 0
63 GLN 1HE2unknown type. rad set to 1.9, chg 0
64 GLN 2HE2unknown type. rad set to 1.9, chg 0
65 GLN C unknown type. rad set to 1.9, chg 0
66 GLN O unknown type. rad set to 1.9, chg 0
67 SER N unknown type. rad set to 1.9, chg 0
68 SER H unknown type. rad set to 1.9, chg 0
72 SER HG unknown type. rad set to 1.9, chg 0
73 SER C unknown type. rad set to 1.9, chg 0
74 SER O unknown type. rad set to 1.9, chg 0
75 GLY N unknown type. rad set to 1.9, chg 0
76 GLY H unknown type. rad set to 1.9, chg 0
78 GLY C unknown type. rad set to 1.9, chg 0
79 GLY O unknown type. rad set to 1.9, chg 0
80 ARG N unknown type. rad set to 1.9, chg 0
81 ARG H unknown type. rad set to 1.9, chg 0
87 ARG HE unknown type. rad set to 1.9, chg 0
90 ARG 1HH1unknown type. rad set to 1.9, chg 0
91 ARG 2HH1unknown type. rad set to 1.9, chg 0
93 ARG 1HH2unknown type. rad set to 1.9, chg 0
94 ARG 2HH2unknown type. rad set to 1.9, chg 0
95 ARG C unknown type. rad set to 1.9, chg 0
96 ARG O unknown type. rad set to 1.9, chg 0
97 THR N unknown type. rad set to 1.9, chg 0
98 THR H unknown type. rad set to 1.9, chg 0
102 THR HG1unknown type. rad set to 1.9, chg 0
104 THR C unknown type. rad set to 1.9, chg 0
105 THR O unknown type. rad set to 1.9, chg 0
106 SER N unknown type. rad set to 1.9, chg 0
107 SER H unknown type. rad set to 1.9, chg 0
111 SER HG unknown type. rad set to 1.9, chg 0
112 SER C unknown type. rad set to 1.9, chg 0
113 SER O unknown type. rad set to 1.9, chg 0
114 ILE N unknown type. rad set to 1.9, chg 0
115 ILE H unknown type. rad set to 1.9, chg 0
120 ILE CD unknown type. rad set to 1.9, chg 0
121 ILE C unknown type. rad set to 1.9, chg 0
122 ILE O unknown type. rad set to 1.9, chg 0
123 VAL N unknown type. rad set to 1.9, chg 0
124 VAL H unknown type. rad set to 1.9, chg 0
129 VAL C unknown type. rad set to 1.9, chg 0
130 VAL O unknown type. rad set to 1.9, chg 0
131 HIS N unknown type. rad set to 1.9, chg 0
132 HIS H unknown type. rad set to 1.9, chg 0
138 HIS HD2unknown type. rad set to 1.9, chg 0
140 HIS HE1unknown type. rad set to 1.9, chg 0
142 HIS HE2unknown type. rad set to 1.9, chg 0
143 HIS C unknown type. rad set to 1.9, chg 0
144 HIS O unknown type. rad set to 1.9, chg 0
145 LEU N unknown type. rad set to 1.9, chg 0
146 LEU H unknown type. rad set to 1.9, chg 0
152 LEU C unknown type. rad set to 1.9, chg 0
153 LEU O unknown type. rad set to 1.9, chg 0
154 PHE N unknown type. rad set to 1.9, chg 0
155 PHE H unknown type. rad set to 1.9, chg 0
160 PHE HD1unknown type. rad set to 1.9, chg 0
162 PHE HD2unknown type. rad set to 1.9, chg 0
164 PHE HE1unknown type. rad set to 1.9, chg 0
166 PHE HE2unknown type. rad set to 1.9, chg 0
168 PHE HZ unknown type. rad set to 1.9, chg 0
169 PHE C unknown type. rad set to 1.9, chg 0
170 PHE O unknown type. rad set to 1.9, chg 0
171 GLU N unknown type. rad set to 1.9, chg 0
172 GLU H unknown type. rad set to 1.9, chg 0
179 GLU C unknown type. rad set to 1.9, chg 0
180 GLU O unknown type. rad set to 1.9, chg 0
181 TRP N unknown type. rad set to 1.9, chg 0
182 TRP H unknown type. rad set to 1.9, chg 0
187 TRP HD1unknown type. rad set to 1.9, chg 0
190 TRP HE1unknown type. rad set to 1.9, chg 0
193 TRP HE3unknown type. rad set to 1.9, chg 0
195 TRP HZ2unknown type. rad set to 1.9, chg 0
197 TRP HZ3unknown type. rad set to 1.9, chg 0
199 TRP HH2unknown type. rad set to 1.9, chg 0
200 TRP C unknown type. rad set to 1.9, chg 0
201 TRP O unknown type. rad set to 1.9, chg 0
202 ARG N unknown type. rad set to 1.9, chg 0
203 ARG H unknown type. rad set to 1.9, chg 0
209 ARG HE unknown type. rad set to 1.9, chg 0
212 ARG 1HH1unknown type. rad set to 1.9, chg 0
213 ARG 2HH1unknown type. rad set to 1.9, chg 0
215 ARG 1HH2unknown type. rad set to 1.9, chg 0
216 ARG 2HH2unknown type. rad set to 1.9, chg 0
217 ARG C unknown type. rad set to 1.9, chg 0
218 ARG O unknown type. rad set to 1.9, chg 0
219 TRP N unknown type. rad set to 1.9, chg 0
220 TRP H unknown type. rad set to 1.9, chg 0
225 TRP HD1unknown type. rad set to 1.9, chg 0
228 TRP HE1unknown type. rad set to 1.9, chg 0
231 TRP HE3unknown type. rad set to 1.9, chg 0
233 TRP HZ2unknown type. rad set to 1.9, chg 0
235 TRP HZ3unknown type. rad set to 1.9, chg 0
237 TRP HH2unknown type. rad set to 1.9, chg 0
238 TRP C unknown type. rad set to 1.9, chg 0
239 TRP O unknown type. rad set to 1.9, chg 0
240 VAL N unknown type. rad set to 1.9, chg 0
241 VAL H unknown type. rad set to 1.9, chg 0
246 VAL C unknown type. rad set to 1.9, chg 0
247 VAL O unknown type. rad set to 1.9, chg 0
248 ASP N unknown type. rad set to 1.9, chg 0
249 ASP H unknown type. rad set to 1.9, chg 0
255 ASP C unknown type. rad set to 1.9, chg 0
256 ASP O unknown type. rad set to 1.9, chg 0
257 ILE N unknown type. rad set to 1.9, chg 0
258 ILE H unknown type. rad set to 1.9, chg 0
263 ILE CD unknown type. rad set to 1.9, chg 0
264 ILE C unknown type. rad set to 1.9, chg 0
265 ILE O unknown type. rad set to 1.9, chg 0
266 ALA N unknown type. rad set to 1.9, chg 0
267 ALA H unknown type. rad set to 1.9, chg 0
270 ALA C unknown type. rad set to 1.9, chg 0
271 ALA O unknown type. rad set to 1.9, chg 0
272 LEU N unknown type. rad set to 1.9, chg 0
273 LEU H unknown type. rad set to 1.9, chg 0
279 LEU C unknown type. rad set to 1.9, chg 0
280 LEU O unknown type. rad set to 1.9, chg 0
281 GLU N unknown type. rad set to 1.9, chg 0
282 GLU H unknown type. rad set to 1.9, chg 0
289 GLU C unknown type. rad set to 1.9, chg 0
290 GLU O unknown type. rad set to 1.9, chg 0
291 CYS N unknown type. rad set to 1.9, chg 0
292 CYS H unknown type. rad set to 1.9, chg 0
296 CYS C unknown type. rad set to 1.9, chg 0
297 CYS O unknown type. rad set to 1.9, chg 0
298 GLU N unknown type. rad set to 1.9, chg 0
299 GLU H unknown type. rad set to 1.9, chg 0
306 GLU C unknown type. rad set to 1.9, chg 0
307 GLU O unknown type. rad set to 1.9, chg 0
308 ARG N unknown type. rad set to 1.9, chg 0
309 ARG H unknown type. rad set to 1.9, chg 0
315 ARG HE unknown type. rad set to 1.9, chg 0
318 ARG 1HH1unknown type. rad set to 1.9, chg 0
319 ARG 2HH1unknown type. rad set to 1.9, chg 0
321 ARG 1HH2unknown type. rad set to 1.9, chg 0
322 ARG 2HH2unknown type. rad set to 1.9, chg 0
323 ARG C unknown type. rad set to 1.9, chg 0
324 ARG O unknown type. rad set to 1.9, chg 0
325 TYR N unknown type. rad set to 1.9, chg 0
326 TYR H unknown type. rad set to 1.9, chg 0
331 TYR HD1unknown type. rad set to 1.9, chg 0
333 TYR HD2unknown type. rad set to 1.9, chg 0
335 TYR HE1unknown type. rad set to 1.9, chg 0
337 TYR HE2unknown type. rad set to 1.9, chg 0
340 TYR HH unknown type. rad set to 1.9, chg 0
341 TYR C unknown type. rad set to 1.9, chg 0
342 TYR O unknown type. rad set to 1.9, chg 0
343 LEU N unknown type. rad set to 1.9, chg 0
344 LEU H unknown type. rad set to 1.9, chg 0
350 LEU C unknown type. rad set to 1.9, chg 0
351 LEU O unknown type. rad set to 1.9, chg 0
352 GLY N unknown type. rad set to 1.9, chg 0
353 GLY H unknown type. rad set to 1.9, chg 0
355 GLY C unknown type. rad set to 1.9, chg 0
356 GLY O unknown type. rad set to 1.9, chg 0
357 PRO N unknown type. rad set to 1.9, chg 0
362 PRO C unknown type. rad set to 1.9, chg 0
363 PRO O unknown type. rad set to 1.9, chg 0
364 LYS N unknown type. rad set to 1.9, chg 0
365 LYS H unknown type. rad set to 1.9, chg 0
372 LYS HZ1unknown type. rad set to 1.9, chg 0
373 LYS HZ2unknown type. rad set to 1.9, chg 0
374 LYS HZ3unknown type. rad set to 1.9, chg 0
375 LYS C unknown type. rad set to 1.9, chg 0
376 LYS O unknown type. rad set to 1.9, chg 0
377 GLY N unknown type. rad set to 1.9, chg 0
378 GLY H unknown type. rad set to 1.9, chg 0
380 GLY C unknown type. rad set to 1.9, chg 0
381 GLY O unknown type. rad set to 1.9, chg 0
382 PHE N unknown type. rad set to 1.9, chg 0
383 PHE H unknown type. rad set to 1.9, chg 0
388 PHE HD1unknown type. rad set to 1.9, chg 0
390 PHE HD2unknown type. rad set to 1.9, chg 0
392 PHE HE1unknown type. rad set to 1.9, chg 0
394 PHE HE2unknown type. rad set to 1.9, chg 0
396 PHE HZ unknown type. rad set to 1.9, chg 0
397 PHE C unknown type. rad set to 1.9, chg 0
398 PHE O unknown type. rad set to 1.9, chg 0
399 GLY N unknown type. rad set to 1.9, chg 0
400 GLY H unknown type. rad set to 1.9, chg 0
402 GLY C unknown type. rad set to 1.9, chg 0
403 GLY O unknown type. rad set to 1.9, chg 0
404 GLY N unknown type. rad set to 1.9, chg 0
405 GLY H unknown type. rad set to 1.9, chg 0
407 GLY C unknown type. rad set to 1.9, chg 0
408 GLY O unknown type. rad set to 1.9, chg 0
409 VAL N unknown type. rad set to 1.9, chg 0
410 VAL H unknown type. rad set to 1.9, chg 0
415 VAL C unknown type. rad set to 1.9, chg 0
416 VAL O unknown type. rad set to 1.9, chg 0
417 GLN N unknown type. rad set to 1.9, chg 0
418 GLN H unknown type. rad set to 1.9, chg 0
425 GLN 1HE2unknown type. rad set to 1.9, chg 0
426 GLN 2HE2unknown type. rad set to 1.9, chg 0
427 GLN C unknown type. rad set to 1.9, chg 0
428 GLN O unknown type. rad set to 1.9, chg 0
429 VAL N unknown type. rad set to 1.9, chg 0
430 VAL H unknown type. rad set to 1.9, chg 0
435 VAL C unknown type. rad set to 1.9, chg 0
436 VAL O unknown type. rad set to 1.9, chg 0
437 SER N unknown type. rad set to 1.9, chg 0
438 SER H unknown type. rad set to 1.9, chg 0
442 SER HG unknown type. rad set to 1.9, chg 0
443 SER C unknown type. rad set to 1.9, chg 0
444 SER O unknown type. rad set to 1.9, chg 0
445 PRO N unknown type. rad set to 1.9, chg 0
450 PRO C unknown type. rad set to 1.9, chg 0
451 PRO O unknown type. rad set to 1.9, chg 0
452 PRO N unknown type. rad set to 1.9, chg 0
457 PRO C unknown type. rad set to 1.9, chg 0
458 PRO O unknown type. rad set to 1.9, chg 0
459 ASN N unknown type. rad set to 1.9, chg 0
460 ASN H unknown type. rad set to 1.9, chg 0
466 ASN 1HD2unknown type. rad set to 1.9, chg 0
467 ASN 2HD2unknown type. rad set to 1.9, chg 0
468 ASN C unknown type. rad set to 1.9, chg 0
469 ASN O unknown type. rad set to 1.9, chg 0
470 GLU N unknown type. rad set to 1.9, chg 0
471 GLU H unknown type. rad set to 1.9, chg 0
478 GLU C unknown type. rad set to 1.9, chg 0
479 GLU O unknown type. rad set to 1.9, chg 0
480 ASN N unknown type. rad set to 1.9, chg 0
481 ASN H unknown type. rad set to 1.9, chg 0
487 ASN 1HD2unknown type. rad set to 1.9, chg 0
488 ASN 2HD2unknown type. rad set to 1.9, chg 0
489 ASN C unknown type. rad set to 1.9, chg 0
490 ASN O unknown type. rad set to 1.9, chg 0
491 VAL N unknown type. rad set to 1.9, chg 0
492 VAL H unknown type. rad set to 1.9, chg 0
497 VAL C unknown type. rad set to 1.9, chg 0
498 VAL O unknown type. rad set to 1.9, chg 0
499 VAL N unknown type. rad set to 1.9, chg 0
500 VAL H unknown type. rad set to 1.9, chg 0
505 VAL C unknown type. rad set to 1.9, chg 0
506 VAL O unknown type. rad set to 1.9, chg 0
507 VAL N unknown type. rad set to 1.9, chg 0
508 VAL H unknown type. rad set to 1.9, chg 0
513 VAL C unknown type. rad set to 1.9, chg 0
514 VAL O unknown type. rad set to 1.9, chg 0
515 THR N unknown type. rad set to 1.9, chg 0
516 THR H unknown type. rad set to 1.9, chg 0
520 THR HG1unknown type. rad set to 1.9, chg 0
522 THR C unknown type. rad set to 1.9, chg 0
523 THR O unknown type. rad set to 1.9, chg 0
524 ASN N unknown type. rad set to 1.9, chg 0
525 ASN H unknown type. rad set to 1.9, chg 0
531 ASN 1HD2unknown type. rad set to 1.9, chg 0
532 ASN 2HD2unknown type. rad set to 1.9, chg 0
533 ASN C unknown type. rad set to 1.9, chg 0
534 ASN O unknown type. rad set to 1.9, chg 0
535 PRO N unknown type. rad set to 1.9, chg 0
540 PRO C unknown type. rad set to 1.9, chg 0
541 PRO O unknown type. rad set to 1.9, chg 0
542 SER N unknown type. rad set to 1.9, chg 0
543 SER H unknown type. rad set to 1.9, chg 0
547 SER HG unknown type. rad set to 1.9, chg 0
548 SER C unknown type. rad set to 1.9, chg 0
549 SER O unknown type. rad set to 1.9, chg 0
550 ARG N unknown type. rad set to 1.9, chg 0
551 ARG H unknown type. rad set to 1.9, chg 0
557 ARG HE unknown type. rad set to 1.9, chg 0
560 ARG 1HH1unknown type. rad set to 1.9, chg 0
561 ARG 2HH1unknown type. rad set to 1.9, chg 0
563 ARG 1HH2unknown type. rad set to 1.9, chg 0
564 ARG 2HH2unknown type. rad set to 1.9, chg 0
565 ARG C unknown type. rad set to 1.9, chg 0
566 ARG O unknown type. rad set to 1.9, chg 0
567 PRO N unknown type. rad set to 1.9, chg 0
572 PRO C unknown type. rad set to 1.9, chg 0
573 PRO O unknown type. rad set to 1.9, chg 0
574 TRP N unknown type. rad set to 1.9, chg 0
575 TRP H unknown type. rad set to 1.9, chg 0
580 TRP HD1unknown type. rad set to 1.9, chg 0
583 TRP HE1unknown type. rad set to 1.9, chg 0
586 TRP HE3unknown type. rad set to 1.9, chg 0
588 TRP HZ2unknown type. rad set to 1.9, chg 0
590 TRP HZ3unknown type. rad set to 1.9, chg 0
592 TRP HH2unknown type. rad set to 1.9, chg 0
593 TRP C unknown type. rad set to 1.9, chg 0
594 TRP O unknown type. rad set to 1.9, chg 0
595 TRP N unknown type. rad set to 1.9, chg 0
596 TRP H unknown type. rad set to 1.9, chg 0
601 TRP HD1unknown type. rad set to 1.9, chg 0
604 TRP HE1unknown type. rad set to 1.9, chg 0
607 TRP HE3unknown type. rad set to 1.9, chg 0
609 TRP HZ2unknown type. rad set to 1.9, chg 0
611 TRP HZ3unknown type. rad set to 1.9, chg 0
613 TRP HH2unknown type. rad set to 1.9, chg 0
614 TRP C unknown type. rad set to 1.9, chg 0
615 TRP O unknown type. rad set to 1.9, chg 0
616 GLU N unknown type. rad set to 1.9, chg 0
617 GLU H unknown type. rad set to 1.9, chg 0
624 GLU C unknown type. rad set to 1.9, chg 0
625 GLU O unknown type. rad set to 1.9, chg 0
626 ARG N unknown type. rad set to 1.9, chg 0
627 ARG H unknown type. rad set to 1.9, chg 0
633 ARG HE unknown type. rad set to 1.9, chg 0
636 ARG 1HH1unknown type. rad set to 1.9, chg 0
637 ARG 2HH1unknown type. rad set to 1.9, chg 0
639 ARG 1HH2unknown type. rad set to 1.9, chg 0
640 ARG 2HH2unknown type. rad set to 1.9, chg 0
641 ARG C unknown type. rad set to 1.9, chg 0
642 ARG O unknown type. rad set to 1.9, chg 0
643 TYR N unknown type. rad set to 1.9, chg 0
644 TYR H unknown type. rad set to 1.9, chg 0
649 TYR HD1unknown type. rad set to 1.9, chg 0
651 TYR HD2unknown type. rad set to 1.9, chg 0
653 TYR HE1unknown type. rad set to 1.9, chg 0
655 TYR HE2unknown type. rad set to 1.9, chg 0
658 TYR HH unknown type. rad set to 1.9, chg 0
659 TYR C unknown type. rad set to 1.9, chg 0
660 TYR O unknown type. rad set to 1.9, chg 0
661 GLN N unknown type. rad set to 1.9, chg 0
662 GLN H unknown type. rad set to 1.9, chg 0
669 GLN 1HE2unknown type. rad set to 1.9, chg 0
670 GLN 2HE2unknown type. rad set to 1.9, chg 0
671 GLN C unknown type. rad set to 1.9, chg 0
672 GLN O unknown type. rad set to 1.9, chg 0
673 PRO N unknown type. rad set to 1.9, chg 0
678 PRO C unknown type. rad set to 1.9, chg 0
679 PRO O unknown type. rad set to 1.9, chg 0
680 VAL N unknown type. rad set to 1.9, chg 0
681 VAL H unknown type. rad set to 1.9, chg 0
686 VAL C unknown type. rad set to 1.9, chg 0
687 VAL O unknown type. rad set to 1.9, chg 0
688 SER N unknown type. rad set to 1.9, chg 0
689 SER H unknown type. rad set to 1.9, chg 0
693 SER HG unknown type. rad set to 1.9, chg 0
694 SER C unknown type. rad set to 1.9, chg 0
695 SER O unknown type. rad set to 1.9, chg 0
696 TYR N unknown type. rad set to 1.9, chg 0
697 TYR H unknown type. rad set to 1.9, chg 0
702 TYR HD1unknown type. rad set to 1.9, chg 0
704 TYR HD2unknown type. rad set to 1.9, chg 0
706 TYR HE1unknown type. rad set to 1.9, chg 0
708 TYR HE2unknown type. rad set to 1.9, chg 0
711 TYR HH unknown type. rad set to 1.9, chg 0
712 TYR C unknown type. rad set to 1.9, chg 0
713 TYR O unknown type. rad set to 1.9, chg 0
714 LYS N unknown type. rad set to 1.9, chg 0
715 LYS H unknown type. rad set to 1.9, chg 0
722 LYS HZ1unknown type. rad set to 1.9, chg 0
723 LYS HZ2unknown type. rad set to 1.9, chg 0
724 LYS HZ3unknown type. rad set to 1.9, chg 0
725 LYS C unknown type. rad set to 1.9, chg 0
726 LYS O unknown type. rad set to 1.9, chg 0
727 LEU N unknown type. rad set to 1.9, chg 0
728 LEU H unknown type. rad set to 1.9, chg 0
734 LEU C unknown type. rad set to 1.9, chg 0
735 LEU O unknown type. rad set to 1.9, chg 0
736 CYS N unknown type. rad set to 1.9, chg 0
737 CYS H unknown type. rad set to 1.9, chg 0
741 CYS C unknown type. rad set to 1.9, chg 0
742 CYS O unknown type. rad set to 1.9, chg 0
743 THR N unknown type. rad set to 1.9, chg 0
744 THR H unknown type. rad set to 1.9, chg 0
748 THR HG1unknown type. rad set to 1.9, chg 0
750 THR C unknown type. rad set to 1.9, chg 0
751 THR O unknown type. rad set to 1.9, chg 0
752 ARG N unknown type. rad set to 1.9, chg 0
753 ARG H unknown type. rad set to 1.9, chg 0
759 ARG HE unknown type. rad set to 1.9, chg 0
762 ARG 1HH1unknown type. rad set to 1.9, chg 0
763 ARG 2HH1unknown type. rad set to 1.9, chg 0
765 ARG 1HH2unknown type. rad set to 1.9, chg 0
766 ARG 2HH2unknown type. rad set to 1.9, chg 0
767 ARG C unknown type. rad set to 1.9, chg 0
768 ARG O unknown type. rad set to 1.9, chg 0
769 SER N unknown type. rad set to 1.9, chg 0
770 SER H unknown type. rad set to 1.9, chg 0
774 SER HG unknown type. rad set to 1.9, chg 0
775 SER C unknown type. rad set to 1.9, chg 0
776 SER O unknown type. rad set to 1.9, chg 0
777 GLY N unknown type. rad set to 1.9, chg 0
778 GLY H unknown type. rad set to 1.9, chg 0
780 GLY C unknown type. rad set to 1.9, chg 0
781 GLY O unknown type. rad set to 1.9, chg 0
782 ASN N unknown type. rad set to 1.9, chg 0
783 ASN H unknown type. rad set to 1.9, chg 0
789 ASN 1HD2unknown type. rad set to 1.9, chg 0
790 ASN 2HD2unknown type. rad set to 1.9, chg 0
791 ASN C unknown type. rad set to 1.9, chg 0
792 ASN O unknown type. rad set to 1.9, chg 0
793 GLU N unknown type. rad set to 1.9, chg 0
794 GLU H unknown type. rad set to 1.9, chg 0
801 GLU C unknown type. rad set to 1.9, chg 0
802 GLU O unknown type. rad set to 1.9, chg 0
803 ASN N unknown type. rad set to 1.9, chg 0
804 ASN H unknown type. rad set to 1.9, chg 0
810 ASN 1HD2unknown type. rad set to 1.9, chg 0
811 ASN 2HD2unknown type. rad set to 1.9, chg 0
812 ASN C unknown type. rad set to 1.9, chg 0
813 ASN O unknown type. rad set to 1.9, chg 0
814 GLU N unknown type. rad set to 1.9, chg 0
815 GLU H unknown type. rad set to 1.9, chg 0
822 GLU C unknown type. rad set to 1.9, chg 0
823 GLU O unknown type. rad set to 1.9, chg 0
824 PHE N unknown type. rad set to 1.9, chg 0
825 PHE H unknown type. rad set to 1.9, chg 0
830 PHE HD1unknown type. rad set to 1.9, chg 0
832 PHE HD2unknown type. rad set to 1.9, chg 0
834 PHE HE1unknown type. rad set to 1.9, chg 0
836 PHE HE2unknown type. rad set to 1.9, chg 0
838 PHE HZ unknown type. rad set to 1.9, chg 0
839 PHE C unknown type. rad set to 1.9, chg 0
840 PHE O unknown type. rad set to 1.9, chg 0
841 ARG N unknown type. rad set to 1.9, chg 0
842 ARG H unknown type. rad set to 1.9, chg 0
848 ARG HE unknown type. rad set to 1.9, chg 0
851 ARG 1HH1unknown type. rad set to 1.9, chg 0
852 ARG 2HH1unknown type. rad set to 1.9, chg 0
854 ARG 1HH2unknown type. rad set to 1.9, chg 0
855 ARG 2HH2unknown type. rad set to 1.9, chg 0
856 ARG C unknown type. rad set to 1.9, chg 0
857 ARG O unknown type. rad set to 1.9, chg 0
858 ASP N unknown type. rad set to 1.9, chg 0
859 ASP H unknown type. rad set to 1.9, chg 0
865 ASP C unknown type. rad set to 1.9, chg 0
866 ASP O unknown type. rad set to 1.9, chg 0
867 MET N unknown type. rad set to 1.9, chg 0
868 MET H unknown type. rad set to 1.9, chg 0
874 MET C unknown type. rad set to 1.9, chg 0
875 MET O unknown type. rad set to 1.9, chg 0
876 VAL N unknown type. rad set to 1.9, chg 0
877 VAL H unknown type. rad set to 1.9, chg 0
882 VAL C unknown type. rad set to 1.9, chg 0
883 VAL O unknown type. rad set to 1.9, chg 0
884 THR N unknown type. rad set to 1.9, chg 0
885 THR H unknown type. rad set to 1.9, chg 0
889 THR HG1unknown type. rad set to 1.9, chg 0
891 THR C unknown type. rad set to 1.9, chg 0
892 THR O unknown type. rad set to 1.9, chg 0
893 ARG N unknown type. rad set to 1.9, chg 0
894 ARG H unknown type. rad set to 1.9, chg 0
900 ARG HE unknown type. rad set to 1.9, chg 0
903 ARG 1HH1unknown type. rad set to 1.9, chg 0
904 ARG 2HH1unknown type. rad set to 1.9, chg 0
906 ARG 1HH2unknown type. rad set to 1.9, chg 0
907 ARG 2HH2unknown type. rad set to 1.9, chg 0
908 ARG C unknown type. rad set to 1.9, chg 0
909 ARG O unknown type. rad set to 1.9, chg 0
910 CYS N unknown type. rad set to 1.9, chg 0
911 CYS H unknown type. rad set to 1.9, chg 0
915 CYS C unknown type. rad set to 1.9, chg 0
916 CYS O unknown type. rad set to 1.9, chg 0
917 ASN N unknown type. rad set to 1.9, chg 0
918 ASN H unknown type. rad set to 1.9, chg 0
924 ASN 1HD2unknown type. rad set to 1.9, chg 0
925 ASN 2HD2unknown type. rad set to 1.9, chg 0
926 ASN C unknown type. rad set to 1.9, chg 0
927 ASN O unknown type. rad set to 1.9, chg 0
928 ASN N unknown type. rad set to 1.9, chg 0
929 ASN H unknown type. rad set to 1.9, chg 0
935 ASN 1HD2unknown type. rad set to 1.9, chg 0
936 ASN 2HD2unknown type. rad set to 1.9, chg 0
937 ASN C unknown type. rad set to 1.9, chg 0
938 ASN O unknown type. rad set to 1.9, chg 0
939 VAL N unknown type. rad set to 1.9, chg 0
940 VAL H unknown type. rad set to 1.9, chg 0
945 VAL C unknown type. rad set to 1.9, chg 0
946 VAL O unknown type. rad set to 1.9, chg 0
947 GLY N unknown type. rad set to 1.9, chg 0
948 GLY H unknown type. rad set to 1.9, chg 0
950 GLY C unknown type. rad set to 1.9, chg 0
951 GLY O unknown type. rad set to 1.9, chg 0
952 VAL N unknown type. rad set to 1.9, chg 0
953 VAL H unknown type. rad set to 1.9, chg 0
958 VAL C unknown type. rad set to 1.9, chg 0
959 VAL O unknown type. rad set to 1.9, chg 0
960 ARG N unknown type. rad set to 1.9, chg 0
961 ARG H unknown type. rad set to 1.9, chg 0
967 ARG HE unknown type. rad set to 1.9, chg 0
970 ARG 1HH1unknown type. rad set to 1.9, chg 0
971 ARG 2HH1unknown type. rad set to 1.9, chg 0
973 ARG 1HH2unknown type. rad set to 1.9, chg 0
974 ARG 2HH2unknown type. rad set to 1.9, chg 0
975 ARG C unknown type. rad set to 1.9, chg 0
976 ARG O unknown type. rad set to 1.9, chg 0
977 ILE N unknown type. rad set to 1.9, chg 0
978 ILE H unknown type. rad set to 1.9, chg 0
983 ILE CD unknown type. rad set to 1.9, chg 0
984 ILE C unknown type. rad set to 1.9, chg 0
985 ILE O unknown type. rad set to 1.9, chg 0
986 TYR N unknown type. rad set to 1.9, chg 0
987 TYR H unknown type. rad set to 1.9, chg 0
992 TYR HD1unknown type. rad set to 1.9, chg 0
994 TYR HD2unknown type. rad set to 1.9, chg 0
996 TYR HE1unknown type. rad set to 1.9, chg 0
998 TYR HE2unknown type. rad set to 1.9, chg 0
1001 TYR HH unknown type. rad set to 1.9, chg 0
1002 TYR C unknown type. rad set to 1.9, chg 0
1003 TYR O unknown type. rad set to 1.9, chg 0
1004 VAL N unknown type. rad set to 1.9, chg 0
1005 VAL H unknown type. rad set to 1.9, chg 0
1010 VAL C unknown type. rad set to 1.9, chg 0
1011 VAL O unknown type. rad set to 1.9, chg 0
1012 ASP N unknown type. rad set to 1.9, chg 0
1013 ASP H unknown type. rad set to 1.9, chg 0
1019 ASP C unknown type. rad set to 1.9, chg 0
1020 ASP O unknown type. rad set to 1.9, chg 0
1021 ALA N unknown type. rad set to 1.9, chg 0
1022 ALA H unknown type. rad set to 1.9, chg 0
1025 ALA C unknown type. rad set to 1.9, chg 0
1026 ALA O unknown type. rad set to 1.9, chg 0
1027 VAL N unknown type. rad set to 1.9, chg 0
1028 VAL H unknown type. rad set to 1.9, chg 0
1033 VAL C unknown type. rad set to 1.9, chg 0
1034 VAL O unknown type. rad set to 1.9, chg 0
1035 ILE N unknown type. rad set to 1.9, chg 0
1036 ILE H unknown type. rad set to 1.9, chg 0
1041 ILE CD unknown type. rad set to 1.9, chg 0
1042 ILE C unknown type. rad set to 1.9, chg 0
1043 ILE O unknown type. rad set to 1.9, chg 0
1044 ASN N unknown type. rad set to 1.9, chg 0
1045 ASN H unknown type. rad set to 1.9, chg 0
1051 ASN 1HD2unknown type. rad set to 1.9, chg 0
1052 ASN 2HD2unknown type. rad set to 1.9, chg 0
1053 ASN C unknown type. rad set to 1.9, chg 0
1054 ASN O unknown type. rad set to 1.9, chg 0
1055 HIS N unknown type. rad set to 1.9, chg 0
1056 HIS H unknown type. rad set to 1.9, chg 0
1062 HIS HD2unknown type. rad set to 1.9, chg 0
1064 HIS HE1unknown type. rad set to 1.9, chg 0
1066 HIS HE2unknown type. rad set to 1.9, chg 0
1067 HIS C unknown type. rad set to 1.9, chg 0
1068 HIS O unknown type. rad set to 1.9, chg 0
1069 MET N unknown type. rad set to 1.9, chg 0
1070 MET H unknown type. rad set to 1.9, chg 0
1076 MET C unknown type. rad set to 1.9, chg 0
1077 MET O unknown type. rad set to 1.9, chg 0
1078 CYS N unknown type. rad set to 1.9, chg 0
1079 CYS H unknown type. rad set to 1.9, chg 0
1083 CYS HG unknown type. rad set to 1.9, chg 0
1084 CYS C unknown type. rad set to 1.9, chg 0
1085 CYS O unknown type. rad set to 1.9, chg 0
1086 GLY N unknown type. rad set to 1.9, chg 0
1087 GLY H unknown type. rad set to 1.9, chg 0
1089 GLY C unknown type. rad set to 1.9, chg 0
1090 GLY O unknown type. rad set to 1.9, chg 0
1091 SER N unknown type. rad set to 1.9, chg 0
1092 SER H unknown type. rad set to 1.9, chg 0
1096 SER HG unknown type. rad set to 1.9, chg 0
1097 SER C unknown type. rad set to 1.9, chg 0
1098 SER O unknown type. rad set to 1.9, chg 0
1099 GLY N unknown type. rad set to 1.9, chg 0
1100 GLY H unknown type. rad set to 1.9, chg 0
1102 GLY C unknown type. rad set to 1.9, chg 0
1103 GLY O unknown type. rad set to 1.9, chg 0
1104 ALA N unknown type. rad set to 1.9, chg 0
1105 ALA H unknown type. rad set to 1.9, chg 0
1108 ALA C unknown type. rad set to 1.9, chg 0
1109 ALA O unknown type. rad set to 1.9, chg 0
1110 ALA N unknown type. rad set to 1.9, chg 0
1111 ALA H unknown type. rad set to 1.9, chg 0
1114 ALA C unknown type. rad set to 1.9, chg 0
1115 ALA O unknown type. rad set to 1.9, chg 0
1116 ALA N unknown type. rad set to 1.9, chg 0
1117 ALA H unknown type. rad set to 1.9, chg 0
1120 ALA C unknown type. rad set to 1.9, chg 0
1121 ALA O unknown type. rad set to 1.9, chg 0
1122 GLY N unknown type. rad set to 1.9, chg 0
1123 GLY H unknown type. rad set to 1.9, chg 0
1125 GLY C unknown type. rad set to 1.9, chg 0
1126 GLY O unknown type. rad set to 1.9, chg 0
1127 THR N unknown type. rad set to 1.9, chg 0
1128 THR H unknown type. rad set to 1.9, chg 0
1132 THR HG1unknown type. rad set to 1.9, chg 0
1134 THR C unknown type. rad set to 1.9, chg 0
1135 THR O unknown type. rad set to 1.9, chg 0
1136 GLY N unknown type. rad set to 1.9, chg 0
1137 GLY H unknown type. rad set to 1.9, chg 0
1139 GLY C unknown type. rad set to 1.9, chg 0
1140 GLY O unknown type. rad set to 1.9, chg 0
1141 THR N unknown type. rad set to 1.9, chg 0
1142 THR H unknown type. rad set to 1.9, chg 0
1146 THR HG1unknown type. rad set to 1.9, chg 0
1148 THR C unknown type. rad set to 1.9, chg 0
1149 THR O unknown type. rad set to 1.9, chg 0
1150 THR N unknown type. rad set to 1.9, chg 0
1151 THR H unknown type. rad set to 1.9, chg 0
1155 THR HG1unknown type. rad set to 1.9, chg 0
1157 THR C unknown type. rad set to 1.9, chg 0
1158 THR O unknown type. rad set to 1.9, chg 0
1159 CYS N unknown type. rad set to 1.9, chg 0
1160 CYS H unknown type. rad set to 1.9, chg 0
1164 CYS C unknown type. rad set to 1.9, chg 0
1165 CYS O unknown type. rad set to 1.9, chg 0
1166 GLY N unknown type. rad set to 1.9, chg 0
1167 GLY H unknown type. rad set to 1.9, chg 0
1169 GLY C unknown type. rad set to 1.9, chg 0
1170 GLY O unknown type. rad set to 1.9, chg 0
1171 SER N unknown type. rad set to 1.9, chg 0
1172 SER H unknown type. rad set to 1.9, chg 0
1176 SER HG unknown type. rad set to 1.9, chg 0
1177 SER C unknown type. rad set to 1.9, chg 0
1178 SER O unknown type. rad set to 1.9, chg 0
1179 TYR N unknown type. rad set to 1.9, chg 0
1180 TYR H unknown type. rad set to 1.9, chg 0
1185 TYR HD1unknown type. rad set to 1.9, chg 0
1187 TYR HD2unknown type. rad set to 1.9, chg 0
1189 TYR HE1unknown type. rad set to 1.9, chg 0
1191 TYR HE2unknown type. rad set to 1.9, chg 0
1194 TYR HH unknown type. rad set to 1.9, chg 0
1195 TYR C unknown type. rad set to 1.9, chg 0
1196 TYR O unknown type. rad set to 1.9, chg 0
1197 CYS N unknown type. rad set to 1.9, chg 0
1198 CYS H unknown type. rad set to 1.9, chg 0
1202 CYS HG unknown type. rad set to 1.9, chg 0
1203 CYS C unknown type. rad set to 1.9, chg 0
1204 CYS O unknown type. rad set to 1.9, chg 0
1205 ASN N unknown type. rad set to 1.9, chg 0
1206 ASN H unknown type. rad set to 1.9, chg 0
1212 ASN 1HD2unknown type. rad set to 1.9, chg 0
1213 ASN 2HD2unknown type. rad set to 1.9, chg 0
1214 ASN C unknown type. rad set to 1.9, chg 0
1215 ASN O unknown type. rad set to 1.9, chg 0
1216 PRO N unknown type. rad set to 1.9, chg 0
1221 PRO C unknown type. rad set to 1.9, chg 0
1222 PRO O unknown type. rad set to 1.9, chg 0
1223 GLY N unknown type. rad set to 1.9, chg 0
1224 GLY H unknown type. rad set to 1.9, chg 0
1226 GLY C unknown type. rad set to 1.9, chg 0
1227 GLY O unknown type. rad set to 1.9, chg 0
1228 SER N unknown type. rad set to 1.9, chg 0
1229 SER H unknown type. rad set to 1.9, chg 0
1233 SER HG unknown type. rad set to 1.9, chg 0
1234 SER C unknown type. rad set to 1.9, chg 0
1235 SER O unknown type. rad set to 1.9, chg 0
1236 ARG N unknown type. rad set to 1.9, chg 0
1237 ARG H unknown type. rad set to 1.9, chg 0
1243 ARG HE unknown type. rad set to 1.9, chg 0
1246 ARG 1HH1unknown type. rad set to 1.9, chg 0
1247 ARG 2HH1unknown type. rad set to 1.9, chg 0
1249 ARG 1HH2unknown type. rad set to 1.9, chg 0
1250 ARG 2HH2unknown type. rad set to 1.9, chg 0
1251 ARG C unknown type. rad set to 1.9, chg 0
1252 ARG O unknown type. rad set to 1.9, chg 0
1253 GLU N unknown type. rad set to 1.9, chg 0
1254 GLU H unknown type. rad set to 1.9, chg 0
1261 GLU C unknown type. rad set to 1.9, chg 0
1262 GLU O unknown type. rad set to 1.9, chg 0
1263 PHE N unknown type. rad set to 1.9, chg 0
1264 PHE H unknown type. rad set to 1.9, chg 0
1269 PHE HD1unknown type. rad set to 1.9, chg 0
1271 PHE HD2unknown type. rad set to 1.9, chg 0
1273 PHE HE1unknown type. rad set to 1.9, chg 0
1275 PHE HE2unknown type. rad set to 1.9, chg 0
1277 PHE HZ unknown type. rad set to 1.9, chg 0
1278 PHE C unknown type. rad set to 1.9, chg 0
1279 PHE O unknown type. rad set to 1.9, chg 0
1280 PRO N unknown type. rad set to 1.9, chg 0
1285 PRO C unknown type. rad set to 1.9, chg 0
1286 PRO O unknown type. rad set to 1.9, chg 0
1287 ALA N unknown type. rad set to 1.9, chg 0
1288 ALA H unknown type. rad set to 1.9, chg 0
1291 ALA C unknown type. rad set to 1.9, chg 0
1292 ALA O unknown type. rad set to 1.9, chg 0
1293 VAL N unknown type. rad set to 1.9, chg 0
1294 VAL H unknown type. rad set to 1.9, chg 0
1299 VAL C unknown type. rad set to 1.9, chg 0
1300 VAL O unknown type. rad set to 1.9, chg 0
1301 PRO N unknown type. rad set to 1.9, chg 0
1306 PRO C unknown type. rad set to 1.9, chg 0
1307 PRO O unknown type. rad set to 1.9, chg 0
1308 TYR N unknown type. rad set to 1.9, chg 0
1309 TYR H unknown type. rad set to 1.9, chg 0
1314 TYR HD1unknown type. rad set to 1.9, chg 0
1316 TYR HD2unknown type. rad set to 1.9, chg 0
1318 TYR HE1unknown type. rad set to 1.9, chg 0
1320 TYR HE2unknown type. rad set to 1.9, chg 0
1323 TYR HH unknown type. rad set to 1.9, chg 0
1324 TYR C unknown type. rad set to 1.9, chg 0
1325 TYR O unknown type. rad set to 1.9, chg 0
1326 SER N unknown type. rad set to 1.9, chg 0
1327 SER H unknown type. rad set to 1.9, chg 0
1331 SER HG unknown type. rad set to 1.9, chg 0
1332 SER C unknown type. rad set to 1.9, chg 0
1333 SER O unknown type. rad set to 1.9, chg 0
1334 ALA N unknown type. rad set to 1.9, chg 0
1335 ALA H unknown type. rad set to 1.9, chg 0
1338 ALA C unknown type. rad set to 1.9, chg 0
1339 ALA O unknown type. rad set to 1.9, chg 0
1340 TRP N unknown type. rad set to 1.9, chg 0
1341 TRP H unknown type. rad set to 1.9, chg 0
1346 TRP HD1unknown type. rad set to 1.9, chg 0
1349 TRP HE1unknown type. rad set to 1.9, chg 0
1352 TRP HE3unknown type. rad set to 1.9, chg 0
1354 TRP HZ2unknown type. rad set to 1.9, chg 0
1356 TRP HZ3unknown type. rad set to 1.9, chg 0
1358 TRP HH2unknown type. rad set to 1.9, chg 0
1359 TRP C unknown type. rad set to 1.9, chg 0
1360 TRP O unknown type. rad set to 1.9, chg 0
1361 ASP N unknown type. rad set to 1.9, chg 0
1362 ASP H unknown type. rad set to 1.9, chg 0
1368 ASP C unknown type. rad set to 1.9, chg 0
1369 ASP O unknown type. rad set to 1.9, chg 0
1370 PHE N unknown type. rad set to 1.9, chg 0
1371 PHE H unknown type. rad set to 1.9, chg 0
1376 PHE HD1unknown type. rad set to 1.9, chg 0
1378 PHE HD2unknown type. rad set to 1.9, chg 0
1380 PHE HE1unknown type. rad set to 1.9, chg 0
1382 PHE HE2unknown type. rad set to 1.9, chg 0
1384 PHE HZ unknown type. rad set to 1.9, chg 0
1385 PHE C unknown type. rad set to 1.9, chg 0
1386 PHE O unknown type. rad set to 1.9, chg 0
1387 ASN N unknown type. rad set to 1.9, chg 0
1388 ASN H unknown type. rad set to 1.9, chg 0
1394 ASN 1HD2unknown type. rad set to 1.9, chg 0
1395 ASN 2HD2unknown type. rad set to 1.9, chg 0
1396 ASN C unknown type. rad set to 1.9, chg 0
1397 ASN O unknown type. rad set to 1.9, chg 0
1398 ASP N unknown type. rad set to 1.9, chg 0
1399 ASP H unknown type. rad set to 1.9, chg 0
1405 ASP C unknown type. rad set to 1.9, chg 0
1406 ASP O unknown type. rad set to 1.9, chg 0
1407 GLY N unknown type. rad set to 1.9, chg 0
1408 GLY H unknown type. rad set to 1.9, chg 0
1410 GLY C unknown type. rad set to 1.9, chg 0
1411 GLY O unknown type. rad set to 1.9, chg 0
1412 LYS N unknown type. rad set to 1.9, chg 0
1413 LYS H unknown type. rad set to 1.9, chg 0
1420 LYS HZ1unknown type. rad set to 1.9, chg 0
1421 LYS HZ2unknown type. rad set to 1.9, chg 0
1422 LYS HZ3unknown type. rad set to 1.9, chg 0
1423 LYS C unknown type. rad set to 1.9, chg 0
1424 LYS O unknown type. rad set to 1.9, chg 0
1425 CYS N unknown type. rad set to 1.9, chg 0
1426 CYS H unknown type. rad set to 1.9, chg 0
1430 CYS C unknown type. rad set to 1.9, chg 0
1431 CYS O unknown type. rad set to 1.9, chg 0
1432 LYS N unknown type. rad set to 1.9, chg 0
1433 LYS H unknown type. rad set to 1.9, chg 0
1440 LYS HZ1unknown type. rad set to 1.9, chg 0
1441 LYS HZ2unknown type. rad set to 1.9, chg 0
1442 LYS HZ3unknown type. rad set to 1.9, chg 0
1443 LYS C unknown type. rad set to 1.9, chg 0
1444 LYS O unknown type. rad set to 1.9, chg 0
1445 THR N unknown type. rad set to 1.9, chg 0
1446 THR H unknown type. rad set to 1.9, chg 0
1450 THR HG1unknown type. rad set to 1.9, chg 0
1452 THR C unknown type. rad set to 1.9, chg 0
1453 THR O unknown type. rad set to 1.9, chg 0
1454 ALA N unknown type. rad set to 1.9, chg 0
1455 ALA H unknown type. rad set to 1.9, chg 0
1458 ALA C unknown type. rad set to 1.9, chg 0
1459 ALA O unknown type. rad set to 1.9, chg 0
1460 SER N unknown type. rad set to 1.9, chg 0
1461 SER H unknown type. rad set to 1.9, chg 0
1465 SER HG unknown type. rad set to 1.9, chg 0
1466 SER C unknown type. rad set to 1.9, chg 0
1467 SER O unknown type. rad set to 1.9, chg 0
1468 GLY N unknown type. rad set to 1.9, chg 0
1469 GLY H unknown type. rad set to 1.9, chg 0
1471 GLY C unknown type. rad set to 1.9, chg 0
1472 GLY O unknown type. rad set to 1.9, chg 0
1473 GLY N unknown type. rad set to 1.9, chg 0
1474 GLY H unknown type. rad set to 1.9, chg 0
1476 GLY C unknown type. rad set to 1.9, chg 0
1477 GLY O unknown type. rad set to 1.9, chg 0
1478 ILE N unknown type. rad set to 1.9, chg 0
1479 ILE H unknown type. rad set to 1.9, chg 0
1484 ILE CD unknown type. rad set to 1.9, chg 0
1485 ILE C unknown type. rad set to 1.9, chg 0
1486 ILE O unknown type. rad set to 1.9, chg 0
1487 GLU N unknown type. rad set to 1.9, chg 0
1488 GLU H unknown type. rad set to 1.9, chg 0
1495 GLU C unknown type. rad set to 1.9, chg 0
1496 GLU O unknown type. rad set to 1.9, chg 0
1497 SER N unknown type. rad set to 1.9, chg 0
1498 SER H unknown type. rad set to 1.9, chg 0
1502 SER HG unknown type. rad set to 1.9, chg 0
1503 SER C unknown type. rad set to 1.9, chg 0
1504 SER O unknown type. rad set to 1.9, chg 0
1505 TYR N unknown type. rad set to 1.9, chg 0
1506 TYR H unknown type. rad set to 1.9, chg 0
1511 TYR HD1unknown type. rad set to 1.9, chg 0
1513 TYR HD2unknown type. rad set to 1.9, chg 0
1515 TYR HE1unknown type. rad set to 1.9, chg 0
1517 TYR HE2unknown type. rad set to 1.9, chg 0
1520 TYR HH unknown type. rad set to 1.9, chg 0
1521 TYR C unknown type. rad set to 1.9, chg 0
1522 TYR O unknown type. rad set to 1.9, chg 0
1523 ASN N unknown type. rad set to 1.9, chg 0
1524 ASN H unknown type. rad set to 1.9, chg 0
1530 ASN 1HD2unknown type. rad set to 1.9, chg 0
1531 ASN 2HD2unknown type. rad set to 1.9, chg 0
1532 ASN C unknown type. rad set to 1.9, chg 0
1533 ASN O unknown type. rad set to 1.9, chg 0
1534 ASP N unknown type. rad set to 1.9, chg 0
1535 ASP H unknown type. rad set to 1.9, chg 0
1541 ASP C unknown type. rad set to 1.9, chg 0
1542 ASP O unknown type. rad set to 1.9, chg 0
1543 PRO N unknown type. rad set to 1.9, chg 0
1548 PRO C unknown type. rad set to 1.9, chg 0
1549 PRO O unknown type. rad set to 1.9, chg 0
1550 TYR N unknown type. rad set to 1.9, chg 0
1551 TYR H unknown type. rad set to 1.9, chg 0
1556 TYR HD1unknown type. rad set to 1.9, chg 0
1558 TYR HD2unknown type. rad set to 1.9, chg 0
1560 TYR HE1unknown type. rad set to 1.9, chg 0
1562 TYR HE2unknown type. rad set to 1.9, chg 0
1565 TYR HH unknown type. rad set to 1.9, chg 0
1566 TYR C unknown type. rad set to 1.9, chg 0
1567 TYR O unknown type. rad set to 1.9, chg 0
1568 GLN N unknown type. rad set to 1.9, chg 0
1569 GLN H unknown type. rad set to 1.9, chg 0
1576 GLN 1HE2unknown type. rad set to 1.9, chg 0
1577 GLN 2HE2unknown type. rad set to 1.9, chg 0
1578 GLN C unknown type. rad set to 1.9, chg 0
1579 GLN O unknown type. rad set to 1.9, chg 0
1580 VAL N unknown type. rad set to 1.9, chg 0
1581 VAL H unknown type. rad set to 1.9, chg 0
1586 VAL C unknown type. rad set to 1.9, chg 0
1587 VAL O unknown type. rad set to 1.9, chg 0
1588 ARG N unknown type. rad set to 1.9, chg 0
1589 ARG H unknown type. rad set to 1.9, chg 0
1595 ARG HE unknown type. rad set to 1.9, chg 0
1598 ARG 1HH1unknown type. rad set to 1.9, chg 0
1599 ARG 2HH1unknown type. rad set to 1.9, chg 0
1601 ARG 1HH2unknown type. rad set to 1.9, chg 0
1602 ARG 2HH2unknown type. rad set to 1.9, chg 0
1603 ARG C unknown type. rad set to 1.9, chg 0
1604 ARG O unknown type. rad set to 1.9, chg 0
1605 ASP N unknown type. rad set to 1.9, chg 0
1606 ASP H unknown type. rad set to 1.9, chg 0
1612 ASP C unknown type. rad set to 1.9, chg 0
1613 ASP O unknown type. rad set to 1.9, chg 0
1614 CYS N unknown type. rad set to 1.9, chg 0
1615 CYS H unknown type. rad set to 1.9, chg 0
1619 CYS C unknown type. rad set to 1.9, chg 0
1620 CYS O unknown type. rad set to 1.9, chg 0
1621 GLN N unknown type. rad set to 1.9, chg 0
1622 GLN H unknown type. rad set to 1.9, chg 0
1629 GLN 1HE2unknown type. rad set to 1.9, chg 0
1630 GLN 2HE2unknown type. rad set to 1.9, chg 0
1631 GLN C unknown type. rad set to 1.9, chg 0
1632 GLN O unknown type. rad set to 1.9, chg 0
1633 LEU N unknown type. rad set to 1.9, chg 0
1634 LEU H unknown type. rad set to 1.9, chg 0
1640 LEU C unknown type. rad set to 1.9, chg 0
1641 LEU O unknown type. rad set to 1.9, chg 0
1642 VAL N unknown type. rad set to 1.9, chg 0
1643 VAL H unknown type. rad set to 1.9, chg 0
1648 VAL C unknown type. rad set to 1.9, chg 0
1649 VAL O unknown type. rad set to 1.9, chg 0
1650 GLY N unknown type. rad set to 1.9, chg 0
1651 GLY H unknown type. rad set to 1.9, chg 0
1653 GLY C unknown type. rad set to 1.9, chg 0
1654 GLY O unknown type. rad set to 1.9, chg 0
1655 LEU N unknown type. rad set to 1.9, chg 0
1656 LEU H unknown type. rad set to 1.9, chg 0
1662 LEU C unknown type. rad set to 1.9, chg 0
1663 LEU O unknown type. rad set to 1.9, chg 0
1664 LEU N unknown type. rad set to 1.9, chg 0
1665 LEU H unknown type. rad set to 1.9, chg 0
1671 LEU C unknown type. rad set to 1.9, chg 0
1672 LEU O unknown type. rad set to 1.9, chg 0
1673 ASP N unknown type. rad set to 1.9, chg 0
1674 ASP H unknown type. rad set to 1.9, chg 0
1680 ASP C unknown type. rad set to 1.9, chg 0
1681 ASP O unknown type. rad set to 1.9, chg 0
1682 LEU N unknown type. rad set to 1.9, chg 0
1683 LEU H unknown type. rad set to 1.9, chg 0
1689 LEU C unknown type. rad set to 1.9, chg 0
1690 LEU O unknown type. rad set to 1.9, chg 0
1691 ALA N unknown type. rad set to 1.9, chg 0
1692 ALA H unknown type. rad set to 1.9, chg 0
1695 ALA C unknown type. rad set to 1.9, chg 0
1696 ALA O unknown type. rad set to 1.9, chg 0
1697 LEU N unknown type. rad set to 1.9, chg 0
1698 LEU H unknown type. rad set to 1.9, chg 0
1704 LEU C unknown type. rad set to 1.9, chg 0
1705 LEU O unknown type. rad set to 1.9, chg 0
1706 GLU N unknown type. rad set to 1.9, chg 0
1707 GLU H unknown type. rad set to 1.9, chg 0
1714 GLU C unknown type. rad set to 1.9, chg 0
1715 GLU O unknown type. rad set to 1.9, chg 0
1716 LYS N unknown type. rad set to 1.9, chg 0
1717 LYS H unknown type. rad set to 1.9, chg 0
1724 LYS HZ1unknown type. rad set to 1.9, chg 0
1725 LYS HZ2unknown type. rad set to 1.9, chg 0
1726 LYS HZ3unknown type. rad set to 1.9, chg 0
1727 LYS C unknown type. rad set to 1.9, chg 0
1728 LYS O unknown type. rad set to 1.9, chg 0
1729 ASP N unknown type. rad set to 1.9, chg 0
1730 ASP H unknown type. rad set to 1.9, chg 0
1736 ASP C unknown type. rad set to 1.9, chg 0
1737 ASP O unknown type. rad set to 1.9, chg 0
1738 TYR N unknown type. rad set to 1.9, chg 0
1739 TYR H unknown type. rad set to 1.9, chg 0
1744 TYR HD1unknown type. rad set to 1.9, chg 0
1746 TYR HD2unknown type. rad set to 1.9, chg 0
1748 TYR HE1unknown type. rad set to 1.9, chg 0
1750 TYR HE2unknown type. rad set to 1.9, chg 0
1753 TYR HH unknown type. rad set to 1.9, chg 0
1754 TYR C unknown type. rad set to 1.9, chg 0
1755 TYR O unknown type. rad set to 1.9, chg 0
1756 VAL N unknown type. rad set to 1.9, chg 0
1757 VAL H unknown type. rad set to 1.9, chg 0
1762 VAL C unknown type. rad set to 1.9, chg 0
1763 VAL O unknown type. rad set to 1.9, chg 0
1764 ARG N unknown type. rad set to 1.9, chg 0
1765 ARG H unknown type. rad set to 1.9, chg 0
1771 ARG HE unknown type. rad set to 1.9, chg 0
1774 ARG 1HH1unknown type. rad set to 1.9, chg 0
1775 ARG 2HH1unknown type. rad set to 1.9, chg 0
1777 ARG 1HH2unknown type. rad set to 1.9, chg 0
1778 ARG 2HH2unknown type. rad set to 1.9, chg 0
1779 ARG C unknown type. rad set to 1.9, chg 0
1780 ARG O unknown type. rad set to 1.9, chg 0
1781 SER N unknown type. rad set to 1.9, chg 0
1782 SER H unknown type. rad set to 1.9, chg 0
1786 SER HG unknown type. rad set to 1.9, chg 0
1787 SER C unknown type. rad set to 1.9, chg 0
1788 SER O unknown type. rad set to 1.9, chg 0
1789 MET N unknown type. rad set to 1.9, chg 0
1790 MET H unknown type. rad set to 1.9, chg 0
1796 MET C unknown type. rad set to 1.9, chg 0
1797 MET O unknown type. rad set to 1.9, chg 0
1798 ILE N unknown type. rad set to 1.9, chg 0
1799 ILE H unknown type. rad set to 1.9, chg 0
1804 ILE CD unknown type. rad set to 1.9, chg 0
1805 ILE C unknown type. rad set to 1.9, chg 0
1806 ILE O unknown type. rad set to 1.9, chg 0
1807 ALA N unknown type. rad set to 1.9, chg 0
1808 ALA H unknown type. rad set to 1.9, chg 0
1811 ALA C unknown type. rad set to 1.9, chg 0
1812 ALA O unknown type. rad set to 1.9, chg 0
1813 ASP N unknown type. rad set to 1.9, chg 0
1814 ASP H unknown type. rad set to 1.9, chg 0
1820 ASP C unknown type. rad set to 1.9, chg 0
1821 ASP O unknown type. rad set to 1.9, chg 0
1822 TYR N unknown type. rad set to 1.9, chg 0
1823 TYR H unknown type. rad set to 1.9, chg 0
1828 TYR HD1unknown type. rad set to 1.9, chg 0
1830 TYR HD2unknown type. rad set to 1.9, chg 0
1832 TYR HE1unknown type. rad set to 1.9, chg 0
1834 TYR HE2unknown type. rad set to 1.9, chg 0
1837 TYR HH unknown type. rad set to 1.9, chg 0
1838 TYR C unknown type. rad set to 1.9, chg 0
1839 TYR O unknown type. rad set to 1.9, chg 0
1840 LEU N unknown type. rad set to 1.9, chg 0
1841 LEU H unknown type. rad set to 1.9, chg 0
1847 LEU C unknown type. rad set to 1.9, chg 0
1848 LEU O unknown type. rad set to 1.9, chg 0
1849 ASN N unknown type. rad set to 1.9, chg 0
1850 ASN H unknown type. rad set to 1.9, chg 0
1856 ASN 1HD2unknown type. rad set to 1.9, chg 0
1857 ASN 2HD2unknown type. rad set to 1.9, chg 0
1858 ASN C unknown type. rad set to 1.9, chg 0
1859 ASN O unknown type. rad set to 1.9, chg 0
1860 LYS N unknown type. rad set to 1.9, chg 0
1861 LYS H unknown type. rad set to 1.9, chg 0
1868 LYS HZ1unknown type. rad set to 1.9, chg 0
1869 LYS HZ2unknown type. rad set to 1.9, chg 0
1870 LYS HZ3unknown type. rad set to 1.9, chg 0
1871 LYS C unknown type. rad set to 1.9, chg 0
1872 LYS O unknown type. rad set to 1.9, chg 0
1873 LEU N unknown type. rad set to 1.9, chg 0
1874 LEU H unknown type. rad set to 1.9, chg 0
1880 LEU C unknown type. rad set to 1.9, chg 0
1881 LEU O unknown type. rad set to 1.9, chg 0
1882 ILE N unknown type. rad set to 1.9, chg 0
1883 ILE H unknown type. rad set to 1.9, chg 0
1888 ILE CD unknown type. rad set to 1.9, chg 0
1889 ILE C unknown type. rad set to 1.9, chg 0
1890 ILE O unknown type. rad set to 1.9, chg 0
1891 ASP N unknown type. rad set to 1.9, chg 0
1892 ASP H unknown type. rad set to 1.9, chg 0
1898 ASP C unknown type. rad set to 1.9, chg 0
1899 ASP O unknown type. rad set to 1.9, chg 0
1900 ILE N unknown type. rad set to 1.9, chg 0
1901 ILE H unknown type. rad set to 1.9, chg 0
1906 ILE CD unknown type. rad set to 1.9, chg 0
1907 ILE C unknown type. rad set to 1.9, chg 0
1908 ILE O unknown type. rad set to 1.9, chg 0
1909 GLY N unknown type. rad set to 1.9, chg 0
1910 GLY H unknown type. rad set to 1.9, chg 0
1912 GLY C unknown type. rad set to 1.9, chg 0
1913 GLY O unknown type. rad set to 1.9, chg 0
1914 VAL N unknown type. rad set to 1.9, chg 0
1915 VAL H unknown type. rad set to 1.9, chg 0
1920 VAL C unknown type. rad set to 1.9, chg 0
1921 VAL O unknown type. rad set to 1.9, chg 0
1922 ALA N unknown type. rad set to 1.9, chg 0
1923 ALA H unknown type. rad set to 1.9, chg 0
1926 ALA C unknown type. rad set to 1.9, chg 0
1927 ALA O unknown type. rad set to 1.9, chg 0
1928 GLY N unknown type. rad set to 1.9, chg 0
1929 GLY H unknown type. rad set to 1.9, chg 0
1931 GLY C unknown type. rad set to 1.9, chg 0
1932 GLY O unknown type. rad set to 1.9, chg 0
1933 PHE N unknown type. rad set to 1.9, chg 0
1934 PHE H unknown type. rad set to 1.9, chg 0
1939 PHE HD1unknown type. rad set to 1.9, chg 0
1941 PHE HD2unknown type. rad set to 1.9, chg 0
1943 PHE HE1unknown type. rad set to 1.9, chg 0
1945 PHE HE2unknown type. rad set to 1.9, chg 0
1947 PHE HZ unknown type. rad set to 1.9, chg 0
1948 PHE C unknown type. rad set to 1.9, chg 0
1949 PHE O unknown type. rad set to 1.9, chg 0
1950 ARG N unknown type. rad set to 1.9, chg 0
1951 ARG H unknown type. rad set to 1.9, chg 0
1957 ARG HE unknown type. rad set to 1.9, chg 0
1960 ARG 1HH1unknown type. rad set to 1.9, chg 0
1961 ARG 2HH1unknown type. rad set to 1.9, chg 0
1963 ARG 1HH2unknown type. rad set to 1.9, chg 0
1964 ARG 2HH2unknown type. rad set to 1.9, chg 0
1965 ARG C unknown type. rad set to 1.9, chg 0
1966 ARG O unknown type. rad set to 1.9, chg 0
1967 ILE N unknown type. rad set to 1.9, chg 0
1968 ILE H unknown type. rad set to 1.9, chg 0
1973 ILE CD unknown type. rad set to 1.9, chg 0
1974 ILE C unknown type. rad set to 1.9, chg 0
1975 ILE O unknown type. rad set to 1.9, chg 0
1976 ASP N unknown type. rad set to 1.9, chg 0
1977 ASP H unknown type. rad set to 1.9, chg 0
1983 ASP C unknown type. rad set to 1.9, chg 0
1984 ASP O unknown type. rad set to 1.9, chg 0
1985 ALA N unknown type. rad set to 1.9, chg 0
1986 ALA H unknown type. rad set to 1.9, chg 0
1989 ALA C unknown type. rad set to 1.9, chg 0
1990 ALA O unknown type. rad set to 1.9, chg 0
1991 SER N unknown type. rad set to 1.9, chg 0
1992 SER H unknown type. rad set to 1.9, chg 0
1996 SER HG unknown type. rad set to 1.9, chg 0
1997 SER C unknown type. rad set to 1.9, chg 0
1998 SER O unknown type. rad set to 1.9, chg 0
1999 LYS N unknown type. rad set to 1.9, chg 0
2000 LYS H unknown type. rad set to 1.9, chg 0
2007 LYS HZ1unknown type. rad set to 1.9, chg 0
2008 LYS HZ2unknown type. rad set to 1.9, chg 0
2009 LYS HZ3unknown type. rad set to 1.9, chg 0
2010 LYS C unknown type. rad set to 1.9, chg 0
2011 LYS O unknown type. rad set to 1.9, chg 0
2012 HIS N unknown type. rad set to 1.9, chg 0
2013 HIS H unknown type. rad set to 1.9, chg 0
2018 HIS HD1unknown type. rad set to 1.9, chg 0
2020 HIS HD2unknown type. rad set to 1.9, chg 0
2022 HIS HE1unknown type. rad set to 1.9, chg 0
2024 HIS C unknown type. rad set to 1.9, chg 0
2025 HIS O unknown type. rad set to 1.9, chg 0
2026 MET N unknown type. rad set to 1.9, chg 0
2027 MET H unknown type. rad set to 1.9, chg 0
2033 MET C unknown type. rad set to 1.9, chg 0
2034 MET O unknown type. rad set to 1.9, chg 0
2035 TRP N unknown type. rad set to 1.9, chg 0
2036 TRP H unknown type. rad set to 1.9, chg 0
2041 TRP HD1unknown type. rad set to 1.9, chg 0
2044 TRP HE1unknown type. rad set to 1.9, chg 0
2047 TRP HE3unknown type. rad set to 1.9, chg 0
2049 TRP HZ2unknown type. rad set to 1.9, chg 0
2051 TRP HZ3unknown type. rad set to 1.9, chg 0
2053 TRP HH2unknown type. rad set to 1.9, chg 0
2054 TRP C unknown type. rad set to 1.9, chg 0
2055 TRP O unknown type. rad set to 1.9, chg 0
2056 PRO N unknown type. rad set to 1.9, chg 0
2061 PRO C unknown type. rad set to 1.9, chg 0
2062 PRO O unknown type. rad set to 1.9, chg 0
2063 GLY N unknown type. rad set to 1.9, chg 0
2064 GLY H unknown type. rad set to 1.9, chg 0
2066 GLY C unknown type. rad set to 1.9, chg 0
2067 GLY O unknown type. rad set to 1.9, chg 0
2068 ASP N unknown type. rad set to 1.9, chg 0
2069 ASP H unknown type. rad set to 1.9, chg 0
2075 ASP C unknown type. rad set to 1.9, chg 0
2076 ASP O unknown type. rad set to 1.9, chg 0
2077 ILE N unknown type. rad set to 1.9, chg 0
2078 ILE H unknown type. rad set to 1.9, chg 0
2083 ILE CD unknown type. rad set to 1.9, chg 0
2084 ILE C unknown type. rad set to 1.9, chg 0
2085 ILE O unknown type. rad set to 1.9, chg 0
2086 LYS N unknown type. rad set to 1.9, chg 0
2087 LYS H unknown type. rad set to 1.9, chg 0
2094 LYS HZ1unknown type. rad set to 1.9, chg 0
2095 LYS HZ2unknown type. rad set to 1.9, chg 0
2096 LYS HZ3unknown type. rad set to 1.9, chg 0
2097 LYS C unknown type. rad set to 1.9, chg 0
2098 LYS O unknown type. rad set to 1.9, chg 0
2099 ALA N unknown type. rad set to 1.9, chg 0
2100 ALA H unknown type. rad set to 1.9, chg 0
2103 ALA C unknown type. rad set to 1.9, chg 0
2104 ALA O unknown type. rad set to 1.9, chg 0
2105 VAL N unknown type. rad set to 1.9, chg 0
2106 VAL H unknown type. rad set to 1.9, chg 0
2111 VAL C unknown type. rad set to 1.9, chg 0
2112 VAL O unknown type. rad set to 1.9, chg 0
2113 LEU N unknown type. rad set to 1.9, chg 0
2114 LEU H unknown type. rad set to 1.9, chg 0
2120 LEU C unknown type. rad set to 1.9, chg 0
2121 LEU O unknown type. rad set to 1.9, chg 0
2122 ASP N unknown type. rad set to 1.9, chg 0
2123 ASP H unknown type. rad set to 1.9, chg 0
2129 ASP C unknown type. rad set to 1.9, chg 0
2130 ASP O unknown type. rad set to 1.9, chg 0
2131 LYS N unknown type. rad set to 1.9, chg 0
2132 LYS H unknown type. rad set to 1.9, chg 0
2139 LYS HZ1unknown type. rad set to 1.9, chg 0
2140 LYS HZ2unknown type. rad set to 1.9, chg 0
2141 LYS HZ3unknown type. rad set to 1.9, chg 0
2142 LYS C unknown type. rad set to 1.9, chg 0
2143 LYS O unknown type. rad set to 1.9, chg 0
2144 LEU N unknown type. rad set to 1.9, chg 0
2145 LEU H unknown type. rad set to 1.9, chg 0
2151 LEU C unknown type. rad set to 1.9, chg 0
2152 LEU O unknown type. rad set to 1.9, chg 0
2153 HIS N unknown type. rad set to 1.9, chg 0
2154 HIS H unknown type. rad set to 1.9, chg 0
2159 HIS HD1unknown type. rad set to 1.9, chg 0
2161 HIS HD2unknown type. rad set to 1.9, chg 0
2163 HIS HE1unknown type. rad set to 1.9, chg 0
2165 HIS C unknown type. rad set to 1.9, chg 0
2166 HIS O unknown type. rad set to 1.9, chg 0
2167 ASN N unknown type. rad set to 1.9, chg 0
2168 ASN H unknown type. rad set to 1.9, chg 0
2174 ASN 1HD2unknown type. rad set to 1.9, chg 0
2175 ASN 2HD2unknown type. rad set to 1.9, chg 0
2176 ASN C unknown type. rad set to 1.9, chg 0
2177 ASN O unknown type. rad set to 1.9, chg 0
2178 LEU N unknown type. rad set to 1.9, chg 0
2179 LEU H unknown type. rad set to 1.9, chg 0
2185 LEU C unknown type. rad set to 1.9, chg 0
2186 LEU O unknown type. rad set to 1.9, chg 0
2187 ASN N unknown type. rad set to 1.9, chg 0
2188 ASN H unknown type. rad set to 1.9, chg 0
2194 ASN 1HD2unknown type. rad set to 1.9, chg 0
2195 ASN 2HD2unknown type. rad set to 1.9, chg 0
2196 ASN C unknown type. rad set to 1.9, chg 0
2197 ASN O unknown type. rad set to 1.9, chg 0
2198 THR N unknown type. rad set to 1.9, chg 0
2199 THR H unknown type. rad set to 1.9, chg 0
2203 THR HG1unknown type. rad set to 1.9, chg 0
2205 THR C unknown type. rad set to 1.9, chg 0
2206 THR O unknown type. rad set to 1.9, chg 0
2207 ASN N unknown type. rad set to 1.9, chg 0
2208 ASN H unknown type. rad set to 1.9, chg 0
2214 ASN 1HD2unknown type. rad set to 1.9, chg 0
2215 ASN 2HD2unknown type. rad set to 1.9, chg 0
2216 ASN C unknown type. rad set to 1.9, chg 0
2217 ASN O unknown type. rad set to 1.9, chg 0
2218 TRP N unknown type. rad set to 1.9, chg 0
2219 TRP H unknown type. rad set to 1.9, chg 0
2224 TRP HD1unknown type. rad set to 1.9, chg 0
2227 TRP HE1unknown type. rad set to 1.9, chg 0
2230 TRP HE3unknown type. rad set to 1.9, chg 0
2232 TRP HZ2unknown type. rad set to 1.9, chg 0
2234 TRP HZ3unknown type. rad set to 1.9, chg 0
2236 TRP HH2unknown type. rad set to 1.9, chg 0
2237 TRP C unknown type. rad set to 1.9, chg 0
2238 TRP O unknown type. rad set to 1.9, chg 0
2239 PHE N unknown type. rad set to 1.9, chg 0
2240 PHE H unknown type. rad set to 1.9, chg 0
2245 PHE HD1unknown type. rad set to 1.9, chg 0
2247 PHE HD2unknown type. rad set to 1.9, chg 0
2249 PHE HE1unknown type. rad set to 1.9, chg 0
2251 PHE HE2unknown type. rad set to 1.9, chg 0
2253 PHE HZ unknown type. rad set to 1.9, chg 0
2254 PHE C unknown type. rad set to 1.9, chg 0
2255 PHE O unknown type. rad set to 1.9, chg 0
2256 PRO N unknown type. rad set to 1.9, chg 0
2261 PRO C unknown type. rad set to 1.9, chg 0
2262 PRO O unknown type. rad set to 1.9, chg 0
2263 ALA N unknown type. rad set to 1.9, chg 0
2264 ALA H unknown type. rad set to 1.9, chg 0
2267 ALA C unknown type. rad set to 1.9, chg 0
2268 ALA O unknown type. rad set to 1.9, chg 0
2269 GLY N unknown type. rad set to 1.9, chg 0
2270 GLY H unknown type. rad set to 1.9, chg 0
2272 GLY C unknown type. rad set to 1.9, chg 0
2273 GLY O unknown type. rad set to 1.9, chg 0
2274 SER N unknown type. rad set to 1.9, chg 0
2275 SER H unknown type. rad set to 1.9, chg 0
2279 SER HG unknown type. rad set to 1.9, chg 0
2280 SER C unknown type. rad set to 1.9, chg 0
2281 SER O unknown type. rad set to 1.9, chg 0
2282 ARG N unknown type. rad set to 1.9, chg 0
2283 ARG H unknown type. rad set to 1.9, chg 0
2289 ARG HE unknown type. rad set to 1.9, chg 0
2292 ARG 1HH1unknown type. rad set to 1.9, chg 0
2293 ARG 2HH1unknown type. rad set to 1.9, chg 0
2295 ARG 1HH2unknown type. rad set to 1.9, chg 0
2296 ARG 2HH2unknown type. rad set to 1.9, chg 0
2297 ARG C unknown type. rad set to 1.9, chg 0
2298 ARG O unknown type. rad set to 1.9, chg 0
2299 PRO N unknown type. rad set to 1.9, chg 0
2304 PRO C unknown type. rad set to 1.9, chg 0
2305 PRO O unknown type. rad set to 1.9, chg 0
2306 PHE N unknown type. rad set to 1.9, chg 0
2307 PHE H unknown type. rad set to 1.9, chg 0
2312 PHE HD1unknown type. rad set to 1.9, chg 0
2314 PHE HD2unknown type. rad set to 1.9, chg 0
2316 PHE HE1unknown type. rad set to 1.9, chg 0
2318 PHE HE2unknown type. rad set to 1.9, chg 0
2320 PHE HZ unknown type. rad set to 1.9, chg 0
2321 PHE C unknown type. rad set to 1.9, chg 0
2322 PHE O unknown type. rad set to 1.9, chg 0
2323 ILE N unknown type. rad set to 1.9, chg 0
2324 ILE H unknown type. rad set to 1.9, chg 0
2329 ILE CD unknown type. rad set to 1.9, chg 0
2330 ILE C unknown type. rad set to 1.9, chg 0
2331 ILE O unknown type. rad set to 1.9, chg 0
2332 PHE N unknown type. rad set to 1.9, chg 0
2333 PHE H unknown type. rad set to 1.9, chg 0
2338 PHE HD1unknown type. rad set to 1.9, chg 0
2340 PHE HD2unknown type. rad set to 1.9, chg 0
2342 PHE HE1unknown type. rad set to 1.9, chg 0
2344 PHE HE2unknown type. rad set to 1.9, chg 0
2346 PHE HZ unknown type. rad set to 1.9, chg 0
2347 PHE C unknown type. rad set to 1.9, chg 0
2348 PHE O unknown type. rad set to 1.9, chg 0
2349 GLN N unknown type. rad set to 1.9, chg 0
2350 GLN H unknown type. rad set to 1.9, chg 0
2357 GLN 1HE2unknown type. rad set to 1.9, chg 0
2358 GLN 2HE2unknown type. rad set to 1.9, chg 0
2359 GLN C unknown type. rad set to 1.9, chg 0
2360 GLN O unknown type. rad set to 1.9, chg 0
2361 GLU N unknown type. rad set to 1.9, chg 0
2362 GLU H unknown type. rad set to 1.9, chg 0
2369 GLU C unknown type. rad set to 1.9, chg 0
2370 GLU O unknown type. rad set to 1.9, chg 0
2371 VAL N unknown type. rad set to 1.9, chg 0
2372 VAL H unknown type. rad set to 1.9, chg 0
2377 VAL C unknown type. rad set to 1.9, chg 0
2378 VAL O unknown type. rad set to 1.9, chg 0
2379 ILE N unknown type. rad set to 1.9, chg 0
2380 ILE H unknown type. rad set to 1.9, chg 0
2385 ILE CD unknown type. rad set to 1.9, chg 0
2386 ILE C unknown type. rad set to 1.9, chg 0
2387 ILE O unknown type. rad set to 1.9, chg 0
2388 ASP N unknown type. rad set to 1.9, chg 0
2389 ASP H unknown type. rad set to 1.9, chg 0
2395 ASP C unknown type. rad set to 1.9, chg 0
2396 ASP O unknown type. rad set to 1.9, chg 0
2397 LEU N unknown type. rad set to 1.9, chg 0
2398 LEU H unknown type. rad set to 1.9, chg 0
2404 LEU C unknown type. rad set to 1.9, chg 0
2405 LEU O unknown type. rad set to 1.9, chg 0
2406 GLY N unknown type. rad set to 1.9, chg 0
2407 GLY H unknown type. rad set to 1.9, chg 0
2409 GLY C unknown type. rad set to 1.9, chg 0
2410 GLY O unknown type. rad set to 1.9, chg 0
2411 GLY N unknown type. rad set to 1.9, chg 0
2412 GLY H unknown type. rad set to 1.9, chg 0
2414 GLY C unknown type. rad set to 1.9, chg 0
2415 GLY O unknown type. rad set to 1.9, chg 0
2416 GLU N unknown type. rad set to 1.9, chg 0
2417 GLU H unknown type. rad set to 1.9, chg 0
2424 GLU C unknown type. rad set to 1.9, chg 0
2425 GLU O unknown type. rad set to 1.9, chg 0
2426 ALA N unknown type. rad set to 1.9, chg 0
2427 ALA H unknown type. rad set to 1.9, chg 0
2430 ALA C unknown type. rad set to 1.9, chg 0
2431 ALA O unknown type. rad set to 1.9, chg 0
2432 ILE N unknown type. rad set to 1.9, chg 0
2433 ILE H unknown type. rad set to 1.9, chg 0
2438 ILE CD unknown type. rad set to 1.9, chg 0
2439 ILE C unknown type. rad set to 1.9, chg 0
2440 ILE O unknown type. rad set to 1.9, chg 0
2441 GLN N unknown type. rad set to 1.9, chg 0
2442 GLN H unknown type. rad set to 1.9, chg 0
2449 GLN 1HE2unknown type. rad set to 1.9, chg 0
2450 GLN 2HE2unknown type. rad set to 1.9, chg 0
2451 GLN C unknown type. rad set to 1.9, chg 0
2452 GLN O unknown type. rad set to 1.9, chg 0
2453 SER N unknown type. rad set to 1.9, chg 0
2454 SER H unknown type. rad set to 1.9, chg 0
2458 SER HG unknown type. rad set to 1.9, chg 0
2459 SER C unknown type. rad set to 1.9, chg 0
2460 SER O unknown type. rad set to 1.9, chg 0
2461 SER N unknown type. rad set to 1.9, chg 0
2462 SER H unknown type. rad set to 1.9, chg 0
2466 SER HG unknown type. rad set to 1.9, chg 0
2467 SER C unknown type. rad set to 1.9, chg 0
2468 SER O unknown type. rad set to 1.9, chg 0
2469 GLU N unknown type. rad set to 1.9, chg 0
2470 GLU H unknown type. rad set to 1.9, chg 0
2477 GLU C unknown type. rad set to 1.9, chg 0
2478 GLU O unknown type. rad set to 1.9, chg 0
2479 TYR N unknown type. rad set to 1.9, chg 0
2480 TYR H unknown type. rad set to 1.9, chg 0
2485 TYR HD1unknown type. rad set to 1.9, chg 0
2487 TYR HD2unknown type. rad set to 1.9, chg 0
2489 TYR HE1unknown type. rad set to 1.9, chg 0
2491 TYR HE2unknown type. rad set to 1.9, chg 0
2494 TYR HH unknown type. rad set to 1.9, chg 0
2495 TYR C unknown type. rad set to 1.9, chg 0
2496 TYR O unknown type. rad set to 1.9, chg 0
2497 PHE N unknown type. rad set to 1.9, chg 0
2498 PHE H unknown type. rad set to 1.9, chg 0
2503 PHE HD1unknown type. rad set to 1.9, chg 0
2505 PHE HD2unknown type. rad set to 1.9, chg 0
2507 PHE HE1unknown type. rad set to 1.9, chg 0
2509 PHE HE2unknown type. rad set to 1.9, chg 0
2511 PHE HZ unknown type. rad set to 1.9, chg 0
2512 PHE C unknown type. rad set to 1.9, chg 0
2513 PHE O unknown type. rad set to 1.9, chg 0
2514 GLY N unknown type. rad set to 1.9, chg 0
2515 GLY H unknown type. rad set to 1.9, chg 0
2517 GLY C unknown type. rad set to 1.9, chg 0
2518 GLY O unknown type. rad set to 1.9, chg 0
2519 ASN N unknown type. rad set to 1.9, chg 0
2520 ASN H unknown type. rad set to 1.9, chg 0
2526 ASN 1HD2unknown type. rad set to 1.9, chg 0
2527 ASN 2HD2unknown type. rad set to 1.9, chg 0
2528 ASN C unknown type. rad set to 1.9, chg 0
2529 ASN O unknown type. rad set to 1.9, chg 0
2530 GLY N unknown type. rad set to 1.9, chg 0
2531 GLY H unknown type. rad set to 1.9, chg 0
2533 GLY C unknown type. rad set to 1.9, chg 0
2534 GLY O unknown type. rad set to 1.9, chg 0
2535 ARG N unknown type. rad set to 1.9, chg 0
2536 ARG H unknown type. rad set to 1.9, chg 0
2542 ARG HE unknown type. rad set to 1.9, chg 0
2545 ARG 1HH1unknown type. rad set to 1.9, chg 0
2546 ARG 2HH1unknown type. rad set to 1.9, chg 0
2548 ARG 1HH2unknown type. rad set to 1.9, chg 0
2549 ARG 2HH2unknown type. rad set to 1.9, chg 0
2550 ARG C unknown type. rad set to 1.9, chg 0
2551 ARG O unknown type. rad set to 1.9, chg 0
2552 VAL N unknown type. rad set to 1.9, chg 0
2553 VAL H unknown type. rad set to 1.9, chg 0
2558 VAL C unknown type. rad set to 1.9, chg 0
2559 VAL O unknown type. rad set to 1.9, chg 0
2560 THR N unknown type. rad set to 1.9, chg 0
2561 THR H unknown type. rad set to 1.9, chg 0
2565 THR HG1unknown type. rad set to 1.9, chg 0
2567 THR C unknown type. rad set to 1.9, chg 0
2568 THR O unknown type. rad set to 1.9, chg 0
2569 GLU N unknown type. rad set to 1.9, chg 0
2570 GLU H unknown type. rad set to 1.9, chg 0
2577 GLU C unknown type. rad set to 1.9, chg 0
2578 GLU O unknown type. rad set to 1.9, chg 0
2579 PHE N unknown type. rad set to 1.9, chg 0
2580 PHE H unknown type. rad set to 1.9, chg 0
2585 PHE HD1unknown type. rad set to 1.9, chg 0
2587 PHE HD2unknown type. rad set to 1.9, chg 0
2589 PHE HE1unknown type. rad set to 1.9, chg 0
2591 PHE HE2unknown type. rad set to 1.9, chg 0
2593 PHE HZ unknown type. rad set to 1.9, chg 0
2594 PHE C unknown type. rad set to 1.9, chg 0
2595 PHE O unknown type. rad set to 1.9, chg 0
2596 LYS N unknown type. rad set to 1.9, chg 0
2597 LYS H unknown type. rad set to 1.9, chg 0
2604 LYS HZ1unknown type. rad set to 1.9, chg 0
2605 LYS HZ2unknown type. rad set to 1.9, chg 0
2606 LYS HZ3unknown type. rad set to 1.9, chg 0
2607 LYS C unknown type. rad set to 1.9, chg 0
2608 LYS O unknown type. rad set to 1.9, chg 0
2609 TYR N unknown type. rad set to 1.9, chg 0
2610 TYR H unknown type. rad set to 1.9, chg 0
2615 TYR HD1unknown type. rad set to 1.9, chg 0
2617 TYR HD2unknown type. rad set to 1.9, chg 0
2619 TYR HE1unknown type. rad set to 1.9, chg 0
2621 TYR HE2unknown type. rad set to 1.9, chg 0
2624 TYR HH unknown type. rad set to 1.9, chg 0
2625 TYR C unknown type. rad set to 1.9, chg 0
2626 TYR O unknown type. rad set to 1.9, chg 0
2627 GLY N unknown type. rad set to 1.9, chg 0
2628 GLY H unknown type. rad set to 1.9, chg 0
2630 GLY C unknown type. rad set to 1.9, chg 0
2631 GLY O unknown type. rad set to 1.9, chg 0
2632 ALA N unknown type. rad set to 1.9, chg 0
2633 ALA H unknown type. rad set to 1.9, chg 0
2636 ALA C unknown type. rad set to 1.9, chg 0
2637 ALA O unknown type. rad set to 1.9, chg 0
2638 LYS N unknown type. rad set to 1.9, chg 0
2639 LYS H unknown type. rad set to 1.9, chg 0
2646 LYS HZ1unknown type. rad set to 1.9, chg 0
2647 LYS HZ2unknown type. rad set to 1.9, chg 0
2648 LYS HZ3unknown type. rad set to 1.9, chg 0
2649 LYS C unknown type. rad set to 1.9, chg 0
2650 LYS O unknown type. rad set to 1.9, chg 0
2651 LEU N unknown type. rad set to 1.9, chg 0
2652 LEU H unknown type. rad set to 1.9, chg 0
2658 LEU C unknown type. rad set to 1.9, chg 0
2659 LEU O unknown type. rad set to 1.9, chg 0
2660 GLY N unknown type. rad set to 1.9, chg 0
2661 GLY H unknown type. rad set to 1.9, chg 0
2663 GLY C unknown type. rad set to 1.9, chg 0
2664 GLY O unknown type. rad set to 1.9, chg 0
2665 THR N unknown type. rad set to 1.9, chg 0
2666 THR H unknown type. rad set to 1.9, chg 0
2670 THR HG1unknown type. rad set to 1.9, chg 0
2672 THR C unknown type. rad set to 1.9, chg 0
2673 THR O unknown type. rad set to 1.9, chg 0
2674 VAL N unknown type. rad set to 1.9, chg 0
2675 VAL H unknown type. rad set to 1.9, chg 0
2680 VAL C unknown type. rad set to 1.9, chg 0
2681 VAL O unknown type. rad set to 1.9, chg 0
2682 VAL N unknown type. rad set to 1.9, chg 0
2683 VAL H unknown type. rad set to 1.9, chg 0
2688 VAL C unknown type. rad set to 1.9, chg 0
2689 VAL O unknown type. rad set to 1.9, chg 0
2690 ARG N unknown type. rad set to 1.9, chg 0
2691 ARG H unknown type. rad set to 1.9, chg 0
2697 ARG HE unknown type. rad set to 1.9, chg 0
2700 ARG 1HH1unknown type. rad set to 1.9, chg 0
2701 ARG 2HH1unknown type. rad set to 1.9, chg 0
2703 ARG 1HH2unknown type. rad set to 1.9, chg 0
2704 ARG 2HH2unknown type. rad set to 1.9, chg 0
2705 ARG C unknown type. rad set to 1.9, chg 0
2706 ARG O unknown type. rad set to 1.9, chg 0
2707 LYS N unknown type. rad set to 1.9, chg 0
2708 LYS H unknown type. rad set to 1.9, chg 0
2715 LYS HZ1unknown type. rad set to 1.9, chg 0
2716 LYS HZ2unknown type. rad set to 1.9, chg 0
2717 LYS HZ3unknown type. rad set to 1.9, chg 0
2718 LYS C unknown type. rad set to 1.9, chg 0
2719 LYS O unknown type. rad set to 1.9, chg 0
2720 TRP N unknown type. rad set to 1.9, chg 0
2721 TRP H unknown type. rad set to 1.9, chg 0
2726 TRP HD1unknown type. rad set to 1.9, chg 0
2729 TRP HE1unknown type. rad set to 1.9, chg 0
2732 TRP HE3unknown type. rad set to 1.9, chg 0
2734 TRP HZ2unknown type. rad set to 1.9, chg 0
2736 TRP HZ3unknown type. rad set to 1.9, chg 0
2738 TRP HH2unknown type. rad set to 1.9, chg 0
2739 TRP C unknown type. rad set to 1.9, chg 0
2740 TRP O unknown type. rad set to 1.9, chg 0
2741 SER N unknown type. rad set to 1.9, chg 0
2742 SER H unknown type. rad set to 1.9, chg 0
2746 SER HG unknown type. rad set to 1.9, chg 0
2747 SER C unknown type. rad set to 1.9, chg 0
2748 SER O unknown type. rad set to 1.9, chg 0
2749 GLY N unknown type. rad set to 1.9, chg 0
2750 GLY H unknown type. rad set to 1.9, chg 0
2752 GLY C unknown type. rad set to 1.9, chg 0
2753 GLY O unknown type. rad set to 1.9, chg 0
2754 GLU N unknown type. rad set to 1.9, chg 0
2755 GLU H unknown type. rad set to 1.9, chg 0
2762 GLU C unknown type. rad set to 1.9, chg 0
2763 GLU O unknown type. rad set to 1.9, chg 0
2764 LYS N unknown type. rad set to 1.9, chg 0
2765 LYS H unknown type. rad set to 1.9, chg 0
2772 LYS HZ1unknown type. rad set to 1.9, chg 0
2773 LYS HZ2unknown type. rad set to 1.9, chg 0
2774 LYS HZ3unknown type. rad set to 1.9, chg 0
2775 LYS C unknown type. rad set to 1.9, chg 0
2776 LYS O unknown type. rad set to 1.9, chg 0
2777 MET N unknown type. rad set to 1.9, chg 0
2778 MET H unknown type. rad set to 1.9, chg 0
2784 MET C unknown type. rad set to 1.9, chg 0
2785 MET O unknown type. rad set to 1.9, chg 0
2786 SER N unknown type. rad set to 1.9, chg 0
2787 SER H unknown type. rad set to 1.9, chg 0
2791 SER HG unknown type. rad set to 1.9, chg 0
2792 SER C unknown type. rad set to 1.9, chg 0
2793 SER O unknown type. rad set to 1.9, chg 0
2794 TYR N unknown type. rad set to 1.9, chg 0
2795 TYR H unknown type. rad set to 1.9, chg 0
2800 TYR HD1unknown type. rad set to 1.9, chg 0
2802 TYR HD2unknown type. rad set to 1.9, chg 0
2804 TYR HE1unknown type. rad set to 1.9, chg 0
2806 TYR HE2unknown type. rad set to 1.9, chg 0
2809 TYR HH unknown type. rad set to 1.9, chg 0
2810 TYR C unknown type. rad set to 1.9, chg 0
2811 TYR O unknown type. rad set to 1.9, chg 0
2812 LEU N unknown type. rad set to 1.9, chg 0
2813 LEU H unknown type. rad set to 1.9, chg 0
2819 LEU C unknown type. rad set to 1.9, chg 0
2820 LEU O unknown type. rad set to 1.9, chg 0
2821 LYS N unknown type. rad set to 1.9, chg 0
2822 LYS H unknown type. rad set to 1.9, chg 0
2829 LYS HZ1unknown type. rad set to 1.9, chg 0
2830 LYS HZ2unknown type. rad set to 1.9, chg 0
2831 LYS HZ3unknown type. rad set to 1.9, chg 0
2832 LYS C unknown type. rad set to 1.9, chg 0
2833 LYS O unknown type. rad set to 1.9, chg 0
2834 ASN N unknown type. rad set to 1.9, chg 0
2835 ASN H unknown type. rad set to 1.9, chg 0
2841 ASN 1HD2unknown type. rad set to 1.9, chg 0
2842 ASN 2HD2unknown type. rad set to 1.9, chg 0
2843 ASN C unknown type. rad set to 1.9, chg 0
2844 ASN O unknown type. rad set to 1.9, chg 0
2845 TRP N unknown type. rad set to 1.9, chg 0
2846 TRP H unknown type. rad set to 1.9, chg 0
2851 TRP HD1unknown type. rad set to 1.9, chg 0
2854 TRP HE1unknown type. rad set to 1.9, chg 0
2857 TRP HE3unknown type. rad set to 1.9, chg 0
2859 TRP HZ2unknown type. rad set to 1.9, chg 0
2861 TRP HZ3unknown type. rad set to 1.9, chg 0
2863 TRP HH2unknown type. rad set to 1.9, chg 0
2864 TRP C unknown type. rad set to 1.9, chg 0
2865 TRP O unknown type. rad set to 1.9, chg 0
2866 GLY N unknown type. rad set to 1.9, chg 0
2867 GLY H unknown type. rad set to 1.9, chg 0
2869 GLY C unknown type. rad set to 1.9, chg 0
2870 GLY O unknown type. rad set to 1.9, chg 0
2871 GLU N unknown type. rad set to 1.9, chg 0
2872 GLU H unknown type. rad set to 1.9, chg 0
2879 GLU C unknown type. rad set to 1.9, chg 0
2880 GLU O unknown type. rad set to 1.9, chg 0
2881 GLY N unknown type. rad set to 1.9, chg 0
2882 GLY H unknown type. rad set to 1.9, chg 0
2884 GLY C unknown type. rad set to 1.9, chg 0
2885 GLY O unknown type. rad set to 1.9, chg 0
2886 TRP N unknown type. rad set to 1.9, chg 0
2887 TRP H unknown type. rad set to 1.9, chg 0
2892 TRP HD1unknown type. rad set to 1.9, chg 0
2895 TRP HE1unknown type. rad set to 1.9, chg 0
2898 TRP HE3unknown type. rad set to 1.9, chg 0
2900 TRP HZ2unknown type. rad set to 1.9, chg 0
2902 TRP HZ3unknown type. rad set to 1.9, chg 0
2904 TRP HH2unknown type. rad set to 1.9, chg 0
2905 TRP C unknown type. rad set to 1.9, chg 0
2906 TRP O unknown type. rad set to 1.9, chg 0
2907 GLY N unknown type. rad set to 1.9, chg 0
2908 GLY H unknown type. rad set to 1.9, chg 0
2910 GLY C unknown type. rad set to 1.9, chg 0
2911 GLY O unknown type. rad set to 1.9, chg 0
2912 PHE N unknown type. rad set to 1.9, chg 0
2913 PHE H unknown type. rad set to 1.9, chg 0
2918 PHE HD1unknown type. rad set to 1.9, chg 0
2920 PHE HD2unknown type. rad set to 1.9, chg 0
2922 PHE HE1unknown type. rad set to 1.9, chg 0
2924 PHE HE2unknown type. rad set to 1.9, chg 0
2926 PHE HZ unknown type. rad set to 1.9, chg 0
2927 PHE C unknown type. rad set to 1.9, chg 0
2928 PHE O unknown type. rad set to 1.9, chg 0
2929 MET N unknown type. rad set to 1.9, chg 0
2930 MET H unknown type. rad set to 1.9, chg 0
2936 MET C unknown type. rad set to 1.9, chg 0
2937 MET O unknown type. rad set to 1.9, chg 0
2938 PRO N unknown type. rad set to 1.9, chg 0
2943 PRO C unknown type. rad set to 1.9, chg 0
2944 PRO O unknown type. rad set to 1.9, chg 0
2945 SER N unknown type. rad set to 1.9, chg 0
2946 SER H unknown type. rad set to 1.9, chg 0
2950 SER HG unknown type. rad set to 1.9, chg 0
2951 SER C unknown type. rad set to 1.9, chg 0
2952 SER O unknown type. rad set to 1.9, chg 0
2953 ASP N unknown type. rad set to 1.9, chg 0
2954 ASP H unknown type. rad set to 1.9, chg 0
2960 ASP C unknown type. rad set to 1.9, chg 0
2961 ASP O unknown type. rad set to 1.9, chg 0
2962 ARG N unknown type. rad set to 1.9, chg 0
2963 ARG H unknown type. rad set to 1.9, chg 0
2969 ARG HE unknown type. rad set to 1.9, chg 0
2972 ARG 1HH1unknown type. rad set to 1.9, chg 0
2973 ARG 2HH1unknown type. rad set to 1.9, chg 0
2975 ARG 1HH2unknown type. rad set to 1.9, chg 0
2976 ARG 2HH2unknown type. rad set to 1.9, chg 0
2977 ARG C unknown type. rad set to 1.9, chg 0
2978 ARG O unknown type. rad set to 1.9, chg 0
2979 ALA N unknown type. rad set to 1.9, chg 0
2980 ALA H unknown type. rad set to 1.9, chg 0
2983 ALA C unknown type. rad set to 1.9, chg 0
2984 ALA O unknown type. rad set to 1.9, chg 0
2985 LEU N unknown type. rad set to 1.9, chg 0
2986 LEU H unknown type. rad set to 1.9, chg 0
2992 LEU C unknown type. rad set to 1.9, chg 0
2993 LEU O unknown type. rad set to 1.9, chg 0
2994 VAL N unknown type. rad set to 1.9, chg 0
2995 VAL H unknown type. rad set to 1.9, chg 0
3000 VAL C unknown type. rad set to 1.9, chg 0
3001 VAL O unknown type. rad set to 1.9, chg 0
3002 PHE N unknown type. rad set to 1.9, chg 0
3003 PHE H unknown type. rad set to 1.9, chg 0
3008 PHE HD1unknown type. rad set to 1.9, chg 0
3010 PHE HD2unknown type. rad set to 1.9, chg 0
3012 PHE HE1unknown type. rad set to 1.9, chg 0
3014 PHE HE2unknown type. rad set to 1.9, chg 0
3016 PHE HZ unknown type. rad set to 1.9, chg 0
3017 PHE C unknown type. rad set to 1.9, chg 0
3018 PHE O unknown type. rad set to 1.9, chg 0
3019 VAL N unknown type. rad set to 1.9, chg 0
3020 VAL H unknown type. rad set to 1.9, chg 0
3025 VAL C unknown type. rad set to 1.9, chg 0
3026 VAL O unknown type. rad set to 1.9, chg 0
3027 ASP N unknown type. rad set to 1.9, chg 0
3028 ASP H unknown type. rad set to 1.9, chg 0
3034 ASP C unknown type. rad set to 1.9, chg 0
3035 ASP O unknown type. rad set to 1.9, chg 0
3036 ASN N unknown type. rad set to 1.9, chg 0
3037 ASN H unknown type. rad set to 1.9, chg 0
3043 ASN 1HD2unknown type. rad set to 1.9, chg 0
3044 ASN 2HD2unknown type. rad set to 1.9, chg 0
3045 ASN C unknown type. rad set to 1.9, chg 0
3046 ASN O unknown type. rad set to 1.9, chg 0
3047 HIS N unknown type. rad set to 1.9, chg 0
3048 HIS H unknown type. rad set to 1.9, chg 0
3054 HIS HD2unknown type. rad set to 1.9, chg 0
3056 HIS HE1unknown type. rad set to 1.9, chg 0
3058 HIS HE2unknown type. rad set to 1.9, chg 0
3059 HIS C unknown type. rad set to 1.9, chg 0
3060 HIS O unknown type. rad set to 1.9, chg 0
3061 ASP N unknown type. rad set to 1.9, chg 0
3062 ASP H unknown type. rad set to 1.9, chg 0
3068 ASP C unknown type. rad set to 1.9, chg 0
3069 ASP O unknown type. rad set to 1.9, chg 0
3070 ASN N unknown type. rad set to 1.9, chg 0
3071 ASN H unknown type. rad set to 1.9, chg 0
3077 ASN 1HD2unknown type. rad set to 1.9, chg 0
3078 ASN 2HD2unknown type. rad set to 1.9, chg 0
3079 ASN C unknown type. rad set to 1.9, chg 0
3080 ASN O unknown type. rad set to 1.9, chg 0
3081 GLN N unknown type. rad set to 1.9, chg 0
3082 GLN H unknown type. rad set to 1.9, chg 0
3089 GLN 1HE2unknown type. rad set to 1.9, chg 0
3090 GLN 2HE2unknown type. rad set to 1.9, chg 0
3091 GLN C unknown type. rad set to 1.9, chg 0
3092 GLN O unknown type. rad set to 1.9, chg 0
3093 ARG N unknown type. rad set to 1.9, chg 0
3094 ARG H unknown type. rad set to 1.9, chg 0
3100 ARG HE unknown type. rad set to 1.9, chg 0
3103 ARG 1HH1unknown type. rad set to 1.9, chg 0
3104 ARG 2HH1unknown type. rad set to 1.9, chg 0
3106 ARG 1HH2unknown type. rad set to 1.9, chg 0
3107 ARG 2HH2unknown type. rad set to 1.9, chg 0
3108 ARG C unknown type. rad set to 1.9, chg 0
3109 ARG O unknown type. rad set to 1.9, chg 0
3110 GLY N unknown type. rad set to 1.9, chg 0
3111 GLY H unknown type. rad set to 1.9, chg 0
3113 GLY C unknown type. rad set to 1.9, chg 0
3114 GLY O unknown type. rad set to 1.9, chg 0
3115 HIS N unknown type. rad set to 1.9, chg 0
3116 HIS H unknown type. rad set to 1.9, chg 0
3122 HIS HD2unknown type. rad set to 1.9, chg 0
3124 HIS HE1unknown type. rad set to 1.9, chg 0
3126 HIS HE2unknown type. rad set to 1.9, chg 0
3127 HIS C unknown type. rad set to 1.9, chg 0
3128 HIS O unknown type. rad set to 1.9, chg 0
3129 GLY N unknown type. rad set to 1.9, chg 0
3130 GLY H unknown type. rad set to 1.9, chg 0
3132 GLY C unknown type. rad set to 1.9, chg 0
3133 GLY O unknown type. rad set to 1.9, chg 0
3134 ALA N unknown type. rad set to 1.9, chg 0
3135 ALA H unknown type. rad set to 1.9, chg 0
3138 ALA C unknown type. rad set to 1.9, chg 0
3139 ALA O unknown type. rad set to 1.9, chg 0
3140 GLY N unknown type. rad set to 1.9, chg 0
3141 GLY H unknown type. rad set to 1.9, chg 0
3143 GLY C unknown type. rad set to 1.9, chg 0
3144 GLY O unknown type. rad set to 1.9, chg 0
3145 GLY N unknown type. rad set to 1.9, chg 0
3146 GLY H unknown type. rad set to 1.9, chg 0
3148 GLY C unknown type. rad set to 1.9, chg 0
3149 GLY O unknown type. rad set to 1.9, chg 0
3150 ALA N unknown type. rad set to 1.9, chg 0
3151 ALA H unknown type. rad set to 1.9, chg 0
3154 ALA C unknown type. rad set to 1.9, chg 0
3155 ALA O unknown type. rad set to 1.9, chg 0
3156 SER N unknown type. rad set to 1.9, chg 0
3157 SER H unknown type. rad set to 1.9, chg 0
3161 SER HG unknown type. rad set to 1.9, chg 0
3162 SER C unknown type. rad set to 1.9, chg 0
3163 SER O unknown type. rad set to 1.9, chg 0
3164 ILE N unknown type. rad set to 1.9, chg 0
3165 ILE H unknown type. rad set to 1.9, chg 0
3170 ILE CD unknown type. rad set to 1.9, chg 0
3171 ILE C unknown type. rad set to 1.9, chg 0
3172 ILE O unknown type. rad set to 1.9, chg 0
3173 LEU N unknown type. rad set to 1.9, chg 0
3174 LEU H unknown type. rad set to 1.9, chg 0
3180 LEU C unknown type. rad set to 1.9, chg 0
3181 LEU O unknown type. rad set to 1.9, chg 0
3182 THR N unknown type. rad set to 1.9, chg 0
3183 THR H unknown type. rad set to 1.9, chg 0
3187 THR HG1unknown type. rad set to 1.9, chg 0
3189 THR C unknown type. rad set to 1.9, chg 0
3190 THR O unknown type. rad set to 1.9, chg 0
3191 PHE N unknown type. rad set to 1.9, chg 0
3192 PHE H unknown type. rad set to 1.9, chg 0
3197 PHE HD1unknown type. rad set to 1.9, chg 0
3199 PHE HD2unknown type. rad set to 1.9, chg 0
3201 PHE HE1unknown type. rad set to 1.9, chg 0
3203 PHE HE2unknown type. rad set to 1.9, chg 0
3205 PHE HZ unknown type. rad set to 1.9, chg 0
3206 PHE C unknown type. rad set to 1.9, chg 0
3207 PHE O unknown type. rad set to 1.9, chg 0
3208 TRP N unknown type. rad set to 1.9, chg 0
3209 TRP H unknown type. rad set to 1.9, chg 0
3214 TRP HD1unknown type. rad set to 1.9, chg 0
3217 TRP HE1unknown type. rad set to 1.9, chg 0
3220 TRP HE3unknown type. rad set to 1.9, chg 0
3222 TRP HZ2unknown type. rad set to 1.9, chg 0
3224 TRP HZ3unknown type. rad set to 1.9, chg 0
3226 TRP HH2unknown type. rad set to 1.9, chg 0
3227 TRP C unknown type. rad set to 1.9, chg 0
3228 TRP O unknown type. rad set to 1.9, chg 0
3229 ASP N unknown type. rad set to 1.9, chg 0
3230 ASP H unknown type. rad set to 1.9, chg 0
3236 ASP C unknown type. rad set to 1.9, chg 0
3237 ASP O unknown type. rad set to 1.9, chg 0
3238 ALA N unknown type. rad set to 1.9, chg 0
3239 ALA H unknown type. rad set to 1.9, chg 0
3242 ALA C unknown type. rad set to 1.9, chg 0
3243 ALA O unknown type. rad set to 1.9, chg 0
3244 ARG N unknown type. rad set to 1.9, chg 0
3245 ARG H unknown type. rad set to 1.9, chg 0
3251 ARG HE unknown type. rad set to 1.9, chg 0
3254 ARG 1HH1unknown type. rad set to 1.9, chg 0
3255 ARG 2HH1unknown type. rad set to 1.9, chg 0
3257 ARG 1HH2unknown type. rad set to 1.9, chg 0
3258 ARG 2HH2unknown type. rad set to 1.9, chg 0
3259 ARG C unknown type. rad set to 1.9, chg 0
3260 ARG O unknown type. rad set to 1.9, chg 0
3261 LEU N unknown type. rad set to 1.9, chg 0
3262 LEU H unknown type. rad set to 1.9, chg 0
3268 LEU C unknown type. rad set to 1.9, chg 0
3269 LEU O unknown type. rad set to 1.9, chg 0
3270 TYR N unknown type. rad set to 1.9, chg 0
3271 TYR H unknown type. rad set to 1.9, chg 0
3276 TYR HD1unknown type. rad set to 1.9, chg 0
3278 TYR HD2unknown type. rad set to 1.9, chg 0
3280 TYR HE1unknown type. rad set to 1.9, chg 0
3282 TYR HE2unknown type. rad set to 1.9, chg 0
3285 TYR HH unknown type. rad set to 1.9, chg 0
3286 TYR C unknown type. rad set to 1.9, chg 0
3287 TYR O unknown type. rad set to 1.9, chg 0
3288 LYS N unknown type. rad set to 1.9, chg 0
3289 LYS H unknown type. rad set to 1.9, chg 0
3296 LYS HZ1unknown type. rad set to 1.9, chg 0
3297 LYS HZ2unknown type. rad set to 1.9, chg 0
3298 LYS HZ3unknown type. rad set to 1.9, chg 0
3299 LYS C unknown type. rad set to 1.9, chg 0
3300 LYS O unknown type. rad set to 1.9, chg 0
3301 VAL N unknown type. rad set to 1.9, chg 0
3302 VAL H unknown type. rad set to 1.9, chg 0
3307 VAL C unknown type. rad set to 1.9, chg 0
3308 VAL O unknown type. rad set to 1.9, chg 0
3309 ALA N unknown type. rad set to 1.9, chg 0
3310 ALA H unknown type. rad set to 1.9, chg 0
3313 ALA C unknown type. rad set to 1.9, chg 0
3314 ALA O unknown type. rad set to 1.9, chg 0
3315 VAL N unknown type. rad set to 1.9, chg 0
3316 VAL H unknown type. rad set to 1.9, chg 0
3321 VAL C unknown type. rad set to 1.9, chg 0
3322 VAL O unknown type. rad set to 1.9, chg 0
3323 GLY N unknown type. rad set to 1.9, chg 0
3324 GLY H unknown type. rad set to 1.9, chg 0
3326 GLY C unknown type. rad set to 1.9, chg 0
3327 GLY O unknown type. rad set to 1.9, chg 0
3328 PHE N unknown type. rad set to 1.9, chg 0
3329 PHE H unknown type. rad set to 1.9, chg 0
3334 PHE HD1unknown type. rad set to 1.9, chg 0
3336 PHE HD2unknown type. rad set to 1.9, chg 0
3338 PHE HE1unknown type. rad set to 1.9, chg 0
3340 PHE HE2unknown type. rad set to 1.9, chg 0
3342 PHE HZ unknown type. rad set to 1.9, chg 0
3343 PHE C unknown type. rad set to 1.9, chg 0
3344 PHE O unknown type. rad set to 1.9, chg 0
3345 MET N unknown type. rad set to 1.9, chg 0
3346 MET H unknown type. rad set to 1.9, chg 0
3352 MET C unknown type. rad set to 1.9, chg 0
3353 MET O unknown type. rad set to 1.9, chg 0
3354 LEU N unknown type. rad set to 1.9, chg 0
3355 LEU H unknown type. rad set to 1.9, chg 0
3361 LEU C unknown type. rad set to 1.9, chg 0
3362 LEU O unknown type. rad set to 1.9, chg 0
3363 ALA N unknown type. rad set to 1.9, chg 0
3364 ALA H unknown type. rad set to 1.9, chg 0
3367 ALA C unknown type. rad set to 1.9, chg 0
3368 ALA O unknown type. rad set to 1.9, chg 0
3369 HIS N unknown type. rad set to 1.9, chg 0
3370 HIS H unknown type. rad set to 1.9, chg 0
3376 HIS HD2unknown type. rad set to 1.9, chg 0
3378 HIS HE1unknown type. rad set to 1.9, chg 0
3380 HIS HE2unknown type. rad set to 1.9, chg 0
3381 HIS C unknown type. rad set to 1.9, chg 0
3382 HIS O unknown type. rad set to 1.9, chg 0
3383 PRO N unknown type. rad set to 1.9, chg 0
3388 PRO C unknown type. rad set to 1.9, chg 0
3389 PRO O unknown type. rad set to 1.9, chg 0
3390 TYR N unknown type. rad set to 1.9, chg 0
3391 TYR H unknown type. rad set to 1.9, chg 0
3396 TYR HD1unknown type. rad set to 1.9, chg 0
3398 TYR HD2unknown type. rad set to 1.9, chg 0
3400 TYR HE1unknown type. rad set to 1.9, chg 0
3402 TYR HE2unknown type. rad set to 1.9, chg 0
3405 TYR HH unknown type. rad set to 1.9, chg 0
3406 TYR C unknown type. rad set to 1.9, chg 0
3407 TYR O unknown type. rad set to 1.9, chg 0
3408 GLY N unknown type. rad set to 1.9, chg 0
3409 GLY H unknown type. rad set to 1.9, chg 0
3411 GLY C unknown type. rad set to 1.9, chg 0
3412 GLY O unknown type. rad set to 1.9, chg 0
3413 PHE N unknown type. rad set to 1.9, chg 0
3414 PHE H unknown type. rad set to 1.9, chg 0
3419 PHE HD1unknown type. rad set to 1.9, chg 0
3421 PHE HD2unknown type. rad set to 1.9, chg 0
3423 PHE HE1unknown type. rad set to 1.9, chg 0
3425 PHE HE2unknown type. rad set to 1.9, chg 0
3427 PHE HZ unknown type. rad set to 1.9, chg 0
3428 PHE C unknown type. rad set to 1.9, chg 0
3429 PHE O unknown type. rad set to 1.9, chg 0
3430 THR N unknown type. rad set to 1.9, chg 0
3431 THR H unknown type. rad set to 1.9, chg 0
3435 THR HG1unknown type. rad set to 1.9, chg 0
3437 THR C unknown type. rad set to 1.9, chg 0
3438 THR O unknown type. rad set to 1.9, chg 0
3439 ARG N unknown type. rad set to 1.9, chg 0
3440 ARG H unknown type. rad set to 1.9, chg 0
3446 ARG HE unknown type. rad set to 1.9, chg 0
3449 ARG 1HH1unknown type. rad set to 1.9, chg 0
3450 ARG 2HH1unknown type. rad set to 1.9, chg 0
3452 ARG 1HH2unknown type. rad set to 1.9, chg 0
3453 ARG 2HH2unknown type. rad set to 1.9, chg 0
3454 ARG C unknown type. rad set to 1.9, chg 0
3455 ARG O unknown type. rad set to 1.9, chg 0
3456 VAL N unknown type. rad set to 1.9, chg 0
3457 VAL H unknown type. rad set to 1.9, chg 0
3462 VAL C unknown type. rad set to 1.9, chg 0
3463 VAL O unknown type. rad set to 1.9, chg 0
3464 MET N unknown type. rad set to 1.9, chg 0
3465 MET H unknown type. rad set to 1.9, chg 0
3471 MET C unknown type. rad set to 1.9, chg 0
3472 MET O unknown type. rad set to 1.9, chg 0
3473 SER N unknown type. rad set to 1.9, chg 0
3474 SER H unknown type. rad set to 1.9, chg 0
3478 SER HG unknown type. rad set to 1.9, chg 0
3479 SER C unknown type. rad set to 1.9, chg 0
3480 SER O unknown type. rad set to 1.9, chg 0
3481 SER N unknown type. rad set to 1.9, chg 0
3482 SER H unknown type. rad set to 1.9, chg 0
3486 SER HG unknown type. rad set to 1.9, chg 0
3487 SER C unknown type. rad set to 1.9, chg 0
3488 SER O unknown type. rad set to 1.9, chg 0
3489 TYR N unknown type. rad set to 1.9, chg 0
3490 TYR H unknown type. rad set to 1.9, chg 0
3495 TYR HD1unknown type. rad set to 1.9, chg 0
3497 TYR HD2unknown type. rad set to 1.9, chg 0
3499 TYR HE1unknown type. rad set to 1.9, chg 0
3501 TYR HE2unknown type. rad set to 1.9, chg 0
3504 TYR HH unknown type. rad set to 1.9, chg 0
3505 TYR C unknown type. rad set to 1.9, chg 0
3506 TYR O unknown type. rad set to 1.9, chg 0
3507 ARG N unknown type. rad set to 1.9, chg 0
3508 ARG H unknown type. rad set to 1.9, chg 0
3514 ARG HE unknown type. rad set to 1.9, chg 0
3517 ARG 1HH1unknown type. rad set to 1.9, chg 0
3518 ARG 2HH1unknown type. rad set to 1.9, chg 0
3520 ARG 1HH2unknown type. rad set to 1.9, chg 0
3521 ARG 2HH2unknown type. rad set to 1.9, chg 0
3522 ARG C unknown type. rad set to 1.9, chg 0
3523 ARG O unknown type. rad set to 1.9, chg 0
3524 TRP N unknown type. rad set to 1.9, chg 0
3525 TRP H unknown type. rad set to 1.9, chg 0
3530 TRP HD1unknown type. rad set to 1.9, chg 0
3533 TRP HE1unknown type. rad set to 1.9, chg 0
3536 TRP HE3unknown type. rad set to 1.9, chg 0
3538 TRP HZ2unknown type. rad set to 1.9, chg 0
3540 TRP HZ3unknown type. rad set to 1.9, chg 0
3542 TRP HH2unknown type. rad set to 1.9, chg 0
3543 TRP C unknown type. rad set to 1.9, chg 0
3544 TRP O unknown type. rad set to 1.9, chg 0
3545 ALA N unknown type. rad set to 1.9, chg 0
3546 ALA H unknown type. rad set to 1.9, chg 0
3549 ALA C unknown type. rad set to 1.9, chg 0
3550 ALA O unknown type. rad set to 1.9, chg 0
3551 ARG N unknown type. rad set to 1.9, chg 0
3552 ARG H unknown type. rad set to 1.9, chg 0
3558 ARG HE unknown type. rad set to 1.9, chg 0
3561 ARG 1HH1unknown type. rad set to 1.9, chg 0
3562 ARG 2HH1unknown type. rad set to 1.9, chg 0
3564 ARG 1HH2unknown type. rad set to 1.9, chg 0
3565 ARG 2HH2unknown type. rad set to 1.9, chg 0
3566 ARG C unknown type. rad set to 1.9, chg 0
3567 ARG O unknown type. rad set to 1.9, chg 0
3568 ASN N unknown type. rad set to 1.9, chg 0
3569 ASN H unknown type. rad set to 1.9, chg 0
3575 ASN 1HD2unknown type. rad set to 1.9, chg 0
3576 ASN 2HD2unknown type. rad set to 1.9, chg 0
3577 ASN C unknown type. rad set to 1.9, chg 0
3578 ASN O unknown type. rad set to 1.9, chg 0
3579 PHE N unknown type. rad set to 1.9, chg 0
3580 PHE H unknown type. rad set to 1.9, chg 0
3585 PHE HD1unknown type. rad set to 1.9, chg 0
3587 PHE HD2unknown type. rad set to 1.9, chg 0
3589 PHE HE1unknown type. rad set to 1.9, chg 0
3591 PHE HE2unknown type. rad set to 1.9, chg 0
3593 PHE HZ unknown type. rad set to 1.9, chg 0
3594 PHE C unknown type. rad set to 1.9, chg 0
3595 PHE O unknown type. rad set to 1.9, chg 0
3596 VAL N unknown type. rad set to 1.9, chg 0
3597 VAL H unknown type. rad set to 1.9, chg 0
3602 VAL C unknown type. rad set to 1.9, chg 0
3603 VAL O unknown type. rad set to 1.9, chg 0
3604 ASN N unknown type. rad set to 1.9, chg 0
3605 ASN H unknown type. rad set to 1.9, chg 0
3611 ASN 1HD2unknown type. rad set to 1.9, chg 0
3612 ASN 2HD2unknown type. rad set to 1.9, chg 0
3613 ASN C unknown type. rad set to 1.9, chg 0
3614 ASN O unknown type. rad set to 1.9, chg 0
3615 GLY N unknown type. rad set to 1.9, chg 0
3616 GLY H unknown type. rad set to 1.9, chg 0
3618 GLY C unknown type. rad set to 1.9, chg 0
3619 GLY O unknown type. rad set to 1.9, chg 0
3620 GLU N unknown type. rad set to 1.9, chg 0
3621 GLU H unknown type. rad set to 1.9, chg 0
3628 GLU C unknown type. rad set to 1.9, chg 0
3629 GLU O unknown type. rad set to 1.9, chg 0
3630 ASP N unknown type. rad set to 1.9, chg 0
3631 ASP H unknown type. rad set to 1.9, chg 0
3637 ASP C unknown type. rad set to 1.9, chg 0
3638 ASP O unknown type. rad set to 1.9, chg 0
3639 VAL N unknown type. rad set to 1.9, chg 0
3640 VAL H unknown type. rad set to 1.9, chg 0
3645 VAL C unknown type. rad set to 1.9, chg 0
3646 VAL O unknown type. rad set to 1.9, chg 0
3647 ASN N unknown type. rad set to 1.9, chg 0
3648 ASN H unknown type. rad set to 1.9, chg 0
3654 ASN 1HD2unknown type. rad set to 1.9, chg 0
3655 ASN 2HD2unknown type. rad set to 1.9, chg 0
3656 ASN C unknown type. rad set to 1.9, chg 0
3657 ASN O unknown type. rad set to 1.9, chg 0
3658 ASP N unknown type. rad set to 1.9, chg 0
3659 ASP H unknown type. rad set to 1.9, chg 0
3665 ASP C unknown type. rad set to 1.9, chg 0
3666 ASP O unknown type. rad set to 1.9, chg 0
3667 TRP N unknown type. rad set to 1.9, chg 0
3668 TRP H unknown type. rad set to 1.9, chg 0
3673 TRP HD1unknown type. rad set to 1.9, chg 0
3676 TRP HE1unknown type. rad set to 1.9, chg 0
3679 TRP HE3unknown type. rad set to 1.9, chg 0
3681 TRP HZ2unknown type. rad set to 1.9, chg 0
3683 TRP HZ3unknown type. rad set to 1.9, chg 0
3685 TRP HH2unknown type. rad set to 1.9, chg 0
3686 TRP C unknown type. rad set to 1.9, chg 0
3687 TRP O unknown type. rad set to 1.9, chg 0
3688 ILE N unknown type. rad set to 1.9, chg 0
3689 ILE H unknown type. rad set to 1.9, chg 0
3694 ILE CD unknown type. rad set to 1.9, chg 0
3695 ILE C unknown type. rad set to 1.9, chg 0
3696 ILE O unknown type. rad set to 1.9, chg 0
3697 GLY N unknown type. rad set to 1.9, chg 0
3698 GLY H unknown type. rad set to 1.9, chg 0
3700 GLY C unknown type. rad set to 1.9, chg 0
3701 GLY O unknown type. rad set to 1.9, chg 0
3702 PRO N unknown type. rad set to 1.9, chg 0
3707 PRO C unknown type. rad set to 1.9, chg 0
3708 PRO O unknown type. rad set to 1.9, chg 0
3709 PRO N unknown type. rad set to 1.9, chg 0
3714 PRO C unknown type. rad set to 1.9, chg 0
3715 PRO O unknown type. rad set to 1.9, chg 0
3716 ASN N unknown type. rad set to 1.9, chg 0
3717 ASN H unknown type. rad set to 1.9, chg 0
3723 ASN 1HD2unknown type. rad set to 1.9, chg 0
3724 ASN 2HD2unknown type. rad set to 1.9, chg 0
3725 ASN C unknown type. rad set to 1.9, chg 0
3726 ASN O unknown type. rad set to 1.9, chg 0
3727 ASN N unknown type. rad set to 1.9, chg 0
3728 ASN H unknown type. rad set to 1.9, chg 0
3734 ASN 1HD2unknown type. rad set to 1.9, chg 0
3735 ASN 2HD2unknown type. rad set to 1.9, chg 0
3736 ASN C unknown type. rad set to 1.9, chg 0
3737 ASN O unknown type. rad set to 1.9, chg 0
3738 ASN N unknown type. rad set to 1.9, chg 0
3739 ASN H unknown type. rad set to 1.9, chg 0
3745 ASN 1HD2unknown type. rad set to 1.9, chg 0
3746 ASN 2HD2unknown type. rad set to 1.9, chg 0
3747 ASN C unknown type. rad set to 1.9, chg 0
3748 ASN O unknown type. rad set to 1.9, chg 0
3749 GLY N unknown type. rad set to 1.9, chg 0
3750 GLY H unknown type. rad set to 1.9, chg 0
3752 GLY C unknown type. rad set to 1.9, chg 0
3753 GLY O unknown type. rad set to 1.9, chg 0
3754 VAL N unknown type. rad set to 1.9, chg 0
3755 VAL H unknown type. rad set to 1.9, chg 0
3760 VAL C unknown type. rad set to 1.9, chg 0
3761 VAL O unknown type. rad set to 1.9, chg 0
3762 ILE N unknown type. rad set to 1.9, chg 0
3763 ILE H unknown type. rad set to 1.9, chg 0
3768 ILE CD unknown type. rad set to 1.9, chg 0
3769 ILE C unknown type. rad set to 1.9, chg 0
3770 ILE O unknown type. rad set to 1.9, chg 0
3771 LYS N unknown type. rad set to 1.9, chg 0
3772 LYS H unknown type. rad set to 1.9, chg 0
3779 LYS HZ1unknown type. rad set to 1.9, chg 0
3780 LYS HZ2unknown type. rad set to 1.9, chg 0
3781 LYS HZ3unknown type. rad set to 1.9, chg 0
3782 LYS C unknown type. rad set to 1.9, chg 0
3783 LYS O unknown type. rad set to 1.9, chg 0
3784 GLU N unknown type. rad set to 1.9, chg 0
3785 GLU H unknown type. rad set to 1.9, chg 0
3792 GLU C unknown type. rad set to 1.9, chg 0
3793 GLU O unknown type. rad set to 1.9, chg 0
3794 VAL N unknown type. rad set to 1.9, chg 0
3795 VAL H unknown type. rad set to 1.9, chg 0
3800 VAL C unknown type. rad set to 1.9, chg 0
3801 VAL O unknown type. rad set to 1.9, chg 0
3802 THR N unknown type. rad set to 1.9, chg 0
3803 THR H unknown type. rad set to 1.9, chg 0
3807 THR HG1unknown type. rad set to 1.9, chg 0
3809 THR C unknown type. rad set to 1.9, chg 0
3810 THR O unknown type. rad set to 1.9, chg 0
3811 ILE N unknown type. rad set to 1.9, chg 0
3812 ILE H unknown type. rad set to 1.9, chg 0
3817 ILE CD unknown type. rad set to 1.9, chg 0
3818 ILE C unknown type. rad set to 1.9, chg 0
3819 ILE O unknown type. rad set to 1.9, chg 0
3820 ASN N unknown type. rad set to 1.9, chg 0
3821 ASN H unknown type. rad set to 1.9, chg 0
3827 ASN 1HD2unknown type. rad set to 1.9, chg 0
3828 ASN 2HD2unknown type. rad set to 1.9, chg 0
3829 ASN C unknown type. rad set to 1.9, chg 0
3830 ASN O unknown type. rad set to 1.9, chg 0
3831 ALA N unknown type. rad set to 1.9, chg 0
3832 ALA H unknown type. rad set to 1.9, chg 0
3835 ALA C unknown type. rad set to 1.9, chg 0
3836 ALA O unknown type. rad set to 1.9, chg 0
3837 ASP N unknown type. rad set to 1.9, chg 0
3838 ASP H unknown type. rad set to 1.9, chg 0
3844 ASP C unknown type. rad set to 1.9, chg 0
3845 ASP O unknown type. rad set to 1.9, chg 0
3846 THR N unknown type. rad set to 1.9, chg 0
3847 THR H unknown type. rad set to 1.9, chg 0
3851 THR HG1unknown type. rad set to 1.9, chg 0
3853 THR C unknown type. rad set to 1.9, chg 0
3854 THR O unknown type. rad set to 1.9, chg 0
3855 THR N unknown type. rad set to 1.9, chg 0
3856 THR H unknown type. rad set to 1.9, chg 0
3860 THR HG1unknown type. rad set to 1.9, chg 0
3862 THR C unknown type. rad set to 1.9, chg 0
3863 THR O unknown type. rad set to 1.9, chg 0
3864 CYS N unknown type. rad set to 1.9, chg 0
3865 CYS H unknown type. rad set to 1.9, chg 0
3869 CYS C unknown type. rad set to 1.9, chg 0
3870 CYS O unknown type. rad set to 1.9, chg 0
3871 GLY N unknown type. rad set to 1.9, chg 0
3872 GLY H unknown type. rad set to 1.9, chg 0
3874 GLY C unknown type. rad set to 1.9, chg 0
3875 GLY O unknown type. rad set to 1.9, chg 0
3876 ASN N unknown type. rad set to 1.9, chg 0
3877 ASN H unknown type. rad set to 1.9, chg 0
3883 ASN 1HD2unknown type. rad set to 1.9, chg 0
3884 ASN 2HD2unknown type. rad set to 1.9, chg 0
3885 ASN C unknown type. rad set to 1.9, chg 0
3886 ASN O unknown type. rad set to 1.9, chg 0
3887 ASP N unknown type. rad set to 1.9, chg 0
3888 ASP H unknown type. rad set to 1.9, chg 0
3894 ASP C unknown type. rad set to 1.9, chg 0
3895 ASP O unknown type. rad set to 1.9, chg 0
3896 TRP N unknown type. rad set to 1.9, chg 0
3897 TRP H unknown type. rad set to 1.9, chg 0
3902 TRP HD1unknown type. rad set to 1.9, chg 0
3905 TRP HE1unknown type. rad set to 1.9, chg 0
3908 TRP HE3unknown type. rad set to 1.9, chg 0
3910 TRP HZ2unknown type. rad set to 1.9, chg 0
3912 TRP HZ3unknown type. rad set to 1.9, chg 0
3914 TRP HH2unknown type. rad set to 1.9, chg 0
3915 TRP C unknown type. rad set to 1.9, chg 0
3916 TRP O unknown type. rad set to 1.9, chg 0
3917 VAL N unknown type. rad set to 1.9, chg 0
3918 VAL H unknown type. rad set to 1.9, chg 0
3923 VAL C unknown type. rad set to 1.9, chg 0
3924 VAL O unknown type. rad set to 1.9, chg 0
3925 CYS N unknown type. rad set to 1.9, chg 0
3926 CYS H unknown type. rad set to 1.9, chg 0
3930 CYS C unknown type. rad set to 1.9, chg 0
3931 CYS O unknown type. rad set to 1.9, chg 0
3932 GLU N unknown type. rad set to 1.9, chg 0
3933 GLU H unknown type. rad set to 1.9, chg 0
3940 GLU C unknown type. rad set to 1.9, chg 0
3941 GLU O unknown type. rad set to 1.9, chg 0
3942 HIS N unknown type. rad set to 1.9, chg 0
3943 HIS H unknown type. rad set to 1.9, chg 0
3949 HIS HD2unknown type. rad set to 1.9, chg 0
3951 HIS HE1unknown type. rad set to 1.9, chg 0
3953 HIS HE2unknown type. rad set to 1.9, chg 0
3954 HIS C unknown type. rad set to 1.9, chg 0
3955 HIS O unknown type. rad set to 1.9, chg 0
3956 ARG N unknown type. rad set to 1.9, chg 0
3957 ARG H unknown type. rad set to 1.9, chg 0
3963 ARG HE unknown type. rad set to 1.9, chg 0
3966 ARG 1HH1unknown type. rad set to 1.9, chg 0
3967 ARG 2HH1unknown type. rad set to 1.9, chg 0
3969 ARG 1HH2unknown type. rad set to 1.9, chg 0
3970 ARG 2HH2unknown type. rad set to 1.9, chg 0
3971 ARG C unknown type. rad set to 1.9, chg 0
3972 ARG O unknown type. rad set to 1.9, chg 0
3973 TRP N unknown type. rad set to 1.9, chg 0
3974 TRP H unknown type. rad set to 1.9, chg 0
3979 TRP HD1unknown type. rad set to 1.9, chg 0
3982 TRP HE1unknown type. rad set to 1.9, chg 0
3985 TRP HE3unknown type. rad set to 1.9, chg 0
3987 TRP HZ2unknown type. rad set to 1.9, chg 0
3989 TRP HZ3unknown type. rad set to 1.9, chg 0
3991 TRP HH2unknown type. rad set to 1.9, chg 0
3992 TRP C unknown type. rad set to 1.9, chg 0
3993 TRP O unknown type. rad set to 1.9, chg 0
3994 ARG N unknown type. rad set to 1.9, chg 0
3995 ARG H unknown type. rad set to 1.9, chg 0
4001 ARG HE unknown type. rad set to 1.9, chg 0
4004 ARG 1HH1unknown type. rad set to 1.9, chg 0
4005 ARG 2HH1unknown type. rad set to 1.9, chg 0
4007 ARG 1HH2unknown type. rad set to 1.9, chg 0
4008 ARG 2HH2unknown type. rad set to 1.9, chg 0
4009 ARG C unknown type. rad set to 1.9, chg 0
4010 ARG O unknown type. rad set to 1.9, chg 0
4011 GLU N unknown type. rad set to 1.9, chg 0
4012 GLU H unknown type. rad set to 1.9, chg 0
4019 GLU C unknown type. rad set to 1.9, chg 0
4020 GLU O unknown type. rad set to 1.9, chg 0
4021 ILE N unknown type. rad set to 1.9, chg 0
4022 ILE H unknown type. rad set to 1.9, chg 0
4027 ILE CD unknown type. rad set to 1.9, chg 0
4028 ILE C unknown type. rad set to 1.9, chg 0
4029 ILE O unknown type. rad set to 1.9, chg 0
4030 ARG N unknown type. rad set to 1.9, chg 0
4031 ARG H unknown type. rad set to 1.9, chg 0
4037 ARG HE unknown type. rad set to 1.9, chg 0
4040 ARG 1HH1unknown type. rad set to 1.9, chg 0
4041 ARG 2HH1unknown type. rad set to 1.9, chg 0
4043 ARG 1HH2unknown type. rad set to 1.9, chg 0
4044 ARG 2HH2unknown type. rad set to 1.9, chg 0
4045 ARG C unknown type. rad set to 1.9, chg 0
4046 ARG O unknown type. rad set to 1.9, chg 0
4047 ASN N unknown type. rad set to 1.9, chg 0
4048 ASN H unknown type. rad set to 1.9, chg 0
4054 ASN 1HD2unknown type. rad set to 1.9, chg 0
4055 ASN 2HD2unknown type. rad set to 1.9, chg 0
4056 ASN C unknown type. rad set to 1.9, chg 0
4057 ASN O unknown type. rad set to 1.9, chg 0
4058 MET N unknown type. rad set to 1.9, chg 0
4059 MET H unknown type. rad set to 1.9, chg 0
4065 MET C unknown type. rad set to 1.9, chg 0
4066 MET O unknown type. rad set to 1.9, chg 0
4067 VAL N unknown type. rad set to 1.9, chg 0
4068 VAL H unknown type. rad set to 1.9, chg 0
4073 VAL C unknown type. rad set to 1.9, chg 0
4074 VAL O unknown type. rad set to 1.9, chg 0
4075 TRP N unknown type. rad set to 1.9, chg 0
4076 TRP H unknown type. rad set to 1.9, chg 0
4081 TRP HD1unknown type. rad set to 1.9, chg 0
4084 TRP HE1unknown type. rad set to 1.9, chg 0
4087 TRP HE3unknown type. rad set to 1.9, chg 0
4089 TRP HZ2unknown type. rad set to 1.9, chg 0
4091 TRP HZ3unknown type. rad set to 1.9, chg 0
4093 TRP HH2unknown type. rad set to 1.9, chg 0
4094 TRP C unknown type. rad set to 1.9, chg 0
4095 TRP O unknown type. rad set to 1.9, chg 0
4096 PHE N unknown type. rad set to 1.9, chg 0
4097 PHE H unknown type. rad set to 1.9, chg 0
4102 PHE HD1unknown type. rad set to 1.9, chg 0
4104 PHE HD2unknown type. rad set to 1.9, chg 0
4106 PHE HE1unknown type. rad set to 1.9, chg 0
4108 PHE HE2unknown type. rad set to 1.9, chg 0
4110 PHE HZ unknown type. rad set to 1.9, chg 0
4111 PHE C unknown type. rad set to 1.9, chg 0
4112 PHE O unknown type. rad set to 1.9, chg 0
4113 ARG N unknown type. rad set to 1.9, chg 0
4114 ARG H unknown type. rad set to 1.9, chg 0
4120 ARG HE unknown type. rad set to 1.9, chg 0
4123 ARG 1HH1unknown type. rad set to 1.9, chg 0
4124 ARG 2HH1unknown type. rad set to 1.9, chg 0
4126 ARG 1HH2unknown type. rad set to 1.9, chg 0
4127 ARG 2HH2unknown type. rad set to 1.9, chg 0
4128 ARG C unknown type. rad set to 1.9, chg 0
4129 ARG O unknown type. rad set to 1.9, chg 0
4130 ASN N unknown type. rad set to 1.9, chg 0
4131 ASN H unknown type. rad set to 1.9, chg 0
4137 ASN 1HD2unknown type. rad set to 1.9, chg 0
4138 ASN 2HD2unknown type. rad set to 1.9, chg 0
4139 ASN C unknown type. rad set to 1.9, chg 0
4140 ASN O unknown type. rad set to 1.9, chg 0
4141 VAL N unknown type. rad set to 1.9, chg 0
4142 VAL H unknown type. rad set to 1.9, chg 0
4147 VAL C unknown type. rad set to 1.9, chg 0
4148 VAL O unknown type. rad set to 1.9, chg 0
4149 VAL N unknown type. rad set to 1.9, chg 0
4150 VAL H unknown type. rad set to 1.9, chg 0
4155 VAL C unknown type. rad set to 1.9, chg 0
4156 VAL O unknown type. rad set to 1.9, chg 0
4157 ASP N unknown type. rad set to 1.9, chg 0
4158 ASP H unknown type. rad set to 1.9, chg 0
4164 ASP C unknown type. rad set to 1.9, chg 0
4165 ASP O unknown type. rad set to 1.9, chg 0
4166 GLY N unknown type. rad set to 1.9, chg 0
4167 GLY H unknown type. rad set to 1.9, chg 0
4169 GLY C unknown type. rad set to 1.9, chg 0
4170 GLY O unknown type. rad set to 1.9, chg 0
4171 GLN N unknown type. rad set to 1.9, chg 0
4172 GLN H unknown type. rad set to 1.9, chg 0
4179 GLN 1HE2unknown type. rad set to 1.9, chg 0
4180 GLN 2HE2unknown type. rad set to 1.9, chg 0
4181 GLN C unknown type. rad set to 1.9, chg 0
4182 GLN O unknown type. rad set to 1.9, chg 0
4183 PRO N unknown type. rad set to 1.9, chg 0
4188 PRO C unknown type. rad set to 1.9, chg 0
4189 PRO O unknown type. rad set to 1.9, chg 0
4190 PHE N unknown type. rad set to 1.9, chg 0
4191 PHE H unknown type. rad set to 1.9, chg 0
4196 PHE HD1unknown type. rad set to 1.9, chg 0
4198 PHE HD2unknown type. rad set to 1.9, chg 0
4200 PHE HE1unknown type. rad set to 1.9, chg 0
4202 PHE HE2unknown type. rad set to 1.9, chg 0
4204 PHE HZ unknown type. rad set to 1.9, chg 0
4205 PHE C unknown type. rad set to 1.9, chg 0
4206 PHE O unknown type. rad set to 1.9, chg 0
4207 ALA N unknown type. rad set to 1.9, chg 0
4208 ALA H unknown type. rad set to 1.9, chg 0
4211 ALA C unknown type. rad set to 1.9, chg 0
4212 ALA O unknown type. rad set to 1.9, chg 0
4213 ASN N unknown type. rad set to 1.9, chg 0
4214 ASN H unknown type. rad set to 1.9, chg 0
4220 ASN 1HD2unknown type. rad set to 1.9, chg 0
4221 ASN 2HD2unknown type. rad set to 1.9, chg 0
4222 ASN C unknown type. rad set to 1.9, chg 0
4223 ASN O unknown type. rad set to 1.9, chg 0
4224 TRP N unknown type. rad set to 1.9, chg 0
4225 TRP H unknown type. rad set to 1.9, chg 0
4230 TRP HD1unknown type. rad set to 1.9, chg 0
4233 TRP HE1unknown type. rad set to 1.9, chg 0
4236 TRP HE3unknown type. rad set to 1.9, chg 0
4238 TRP HZ2unknown type. rad set to 1.9, chg 0
4240 TRP HZ3unknown type. rad set to 1.9, chg 0
4242 TRP HH2unknown type. rad set to 1.9, chg 0
4243 TRP C unknown type. rad set to 1.9, chg 0
4244 TRP O unknown type. rad set to 1.9, chg 0
4245 TRP N unknown type. rad set to 1.9, chg 0
4246 TRP H unknown type. rad set to 1.9, chg 0
4251 TRP HD1unknown type. rad set to 1.9, chg 0
4254 TRP HE1unknown type. rad set to 1.9, chg 0
4257 TRP HE3unknown type. rad set to 1.9, chg 0
4259 TRP HZ2unknown type. rad set to 1.9, chg 0
4261 TRP HZ3unknown type. rad set to 1.9, chg 0
4263 TRP HH2unknown type. rad set to 1.9, chg 0
4264 TRP C unknown type. rad set to 1.9, chg 0
4265 TRP O unknown type. rad set to 1.9, chg 0
4266 ASP N unknown type. rad set to 1.9, chg 0
4267 ASP H unknown type. rad set to 1.9, chg 0
4273 ASP C unknown type. rad set to 1.9, chg 0
4274 ASP O unknown type. rad set to 1.9, chg 0
4275 ASN N unknown type. rad set to 1.9, chg 0
4276 ASN H unknown type. rad set to 1.9, chg 0
4282 ASN 1HD2unknown type. rad set to 1.9, chg 0
4283 ASN 2HD2unknown type. rad set to 1.9, chg 0
4284 ASN C unknown type. rad set to 1.9, chg 0
4285 ASN O unknown type. rad set to 1.9, chg 0
4286 GLY N unknown type. rad set to 1.9, chg 0
4287 GLY H unknown type. rad set to 1.9, chg 0
4289 GLY C unknown type. rad set to 1.9, chg 0
4290 GLY O unknown type. rad set to 1.9, chg 0
4291 SER N unknown type. rad set to 1.9, chg 0
4292 SER H unknown type. rad set to 1.9, chg 0
4296 SER HG unknown type. rad set to 1.9, chg 0
4297 SER C unknown type. rad set to 1.9, chg 0
4298 SER O unknown type. rad set to 1.9, chg 0
4299 ASN N unknown type. rad set to 1.9, chg 0
4300 ASN H unknown type. rad set to 1.9, chg 0
4306 ASN 1HD2unknown type. rad set to 1.9, chg 0
4307 ASN 2HD2unknown type. rad set to 1.9, chg 0
4308 ASN C unknown type. rad set to 1.9, chg 0
4309 ASN O unknown type. rad set to 1.9, chg 0
4310 GLN N unknown type. rad set to 1.9, chg 0
4311 GLN H unknown type. rad set to 1.9, chg 0
4318 GLN 1HE2unknown type. rad set to 1.9, chg 0
4319 GLN 2HE2unknown type. rad set to 1.9, chg 0
4320 GLN C unknown type. rad set to 1.9, chg 0
4321 GLN O unknown type. rad set to 1.9, chg 0
4322 VAL N unknown type. rad set to 1.9, chg 0
4323 VAL H unknown type. rad set to 1.9, chg 0
4328 VAL C unknown type. rad set to 1.9, chg 0
4329 VAL O unknown type. rad set to 1.9, chg 0
4330 ALA N unknown type. rad set to 1.9, chg 0
4331 ALA H unknown type. rad set to 1.9, chg 0
4334 ALA C unknown type. rad set to 1.9, chg 0
4335 ALA O unknown type. rad set to 1.9, chg 0
4336 PHE N unknown type. rad set to 1.9, chg 0
4337 PHE H unknown type. rad set to 1.9, chg 0
4342 PHE HD1unknown type. rad set to 1.9, chg 0
4344 PHE HD2unknown type. rad set to 1.9, chg 0
4346 PHE HE1unknown type. rad set to 1.9, chg 0
4348 PHE HE2unknown type. rad set to 1.9, chg 0
4350 PHE HZ unknown type. rad set to 1.9, chg 0
4351 PHE C unknown type. rad set to 1.9, chg 0
4352 PHE O unknown type. rad set to 1.9, chg 0
4353 GLY N unknown type. rad set to 1.9, chg 0
4354 GLY H unknown type. rad set to 1.9, chg 0
4356 GLY C unknown type. rad set to 1.9, chg 0
4357 GLY O unknown type. rad set to 1.9, chg 0
4358 ARG N unknown type. rad set to 1.9, chg 0
4359 ARG H unknown type. rad set to 1.9, chg 0
4365 ARG HE unknown type. rad set to 1.9, chg 0
4368 ARG 1HH1unknown type. rad set to 1.9, chg 0
4369 ARG 2HH1unknown type. rad set to 1.9, chg 0
4371 ARG 1HH2unknown type. rad set to 1.9, chg 0
4372 ARG 2HH2unknown type. rad set to 1.9, chg 0
4373 ARG C unknown type. rad set to 1.9, chg 0
4374 ARG O unknown type. rad set to 1.9, chg 0
4375 GLY N unknown type. rad set to 1.9, chg 0
4376 GLY H unknown type. rad set to 1.9, chg 0
4378 GLY C unknown type. rad set to 1.9, chg 0
4379 GLY O unknown type. rad set to 1.9, chg 0
4380 ASN N unknown type. rad set to 1.9, chg 0
4381 ASN H unknown type. rad set to 1.9, chg 0
4387 ASN 1HD2unknown type. rad set to 1.9, chg 0
4388 ASN 2HD2unknown type. rad set to 1.9, chg 0
4389 ASN C unknown type. rad set to 1.9, chg 0
4390 ASN O unknown type. rad set to 1.9, chg 0
4391 ARG N unknown type. rad set to 1.9, chg 0
4392 ARG H unknown type. rad set to 1.9, chg 0
4398 ARG HE unknown type. rad set to 1.9, chg 0
4401 ARG 1HH1unknown type. rad set to 1.9, chg 0
4402 ARG 2HH1unknown type. rad set to 1.9, chg 0
4404 ARG 1HH2unknown type. rad set to 1.9, chg 0
4405 ARG 2HH2unknown type. rad set to 1.9, chg 0
4406 ARG C unknown type. rad set to 1.9, chg 0
4407 ARG O unknown type. rad set to 1.9, chg 0
4408 GLY N unknown type. rad set to 1.9, chg 0
4409 GLY H unknown type. rad set to 1.9, chg 0
4411 GLY C unknown type. rad set to 1.9, chg 0
4412 GLY O unknown type. rad set to 1.9, chg 0
4413 PHE N unknown type. rad set to 1.9, chg 0
4414 PHE H unknown type. rad set to 1.9, chg 0
4419 PHE HD1unknown type. rad set to 1.9, chg 0
4421 PHE HD2unknown type. rad set to 1.9, chg 0
4423 PHE HE1unknown type. rad set to 1.9, chg 0
4425 PHE HE2unknown type. rad set to 1.9, chg 0
4427 PHE HZ unknown type. rad set to 1.9, chg 0
4428 PHE C unknown type. rad set to 1.9, chg 0
4429 PHE O unknown type. rad set to 1.9, chg 0
4430 ILE N unknown type. rad set to 1.9, chg 0
4431 ILE H unknown type. rad set to 1.9, chg 0
4436 ILE CD unknown type. rad set to 1.9, chg 0
4437 ILE C unknown type. rad set to 1.9, chg 0
4438 ILE O unknown type. rad set to 1.9, chg 0
4439 VAL N unknown type. rad set to 1.9, chg 0
4440 VAL H unknown type. rad set to 1.9, chg 0
4445 VAL C unknown type. rad set to 1.9, chg 0
4446 VAL O unknown type. rad set to 1.9, chg 0
4447 PHE N unknown type. rad set to 1.9, chg 0
4448 PHE H unknown type. rad set to 1.9, chg 0
4453 PHE HD1unknown type. rad set to 1.9, chg 0
4455 PHE HD2unknown type. rad set to 1.9, chg 0
4457 PHE HE1unknown type. rad set to 1.9, chg 0
4459 PHE HE2unknown type. rad set to 1.9, chg 0
4461 PHE HZ unknown type. rad set to 1.9, chg 0
4462 PHE C unknown type. rad set to 1.9, chg 0
4463 PHE O unknown type. rad set to 1.9, chg 0
4464 ASN N unknown type. rad set to 1.9, chg 0
4465 ASN H unknown type. rad set to 1.9, chg 0
4471 ASN 1HD2unknown type. rad set to 1.9, chg 0
4472 ASN 2HD2unknown type. rad set to 1.9, chg 0
4473 ASN C unknown type. rad set to 1.9, chg 0
4474 ASN O unknown type. rad set to 1.9, chg 0
4475 ASN N unknown type. rad set to 1.9, chg 0
4476 ASN H unknown type. rad set to 1.9, chg 0
4482 ASN 1HD2unknown type. rad set to 1.9, chg 0
4483 ASN 2HD2unknown type. rad set to 1.9, chg 0
4484 ASN C unknown type. rad set to 1.9, chg 0
4485 ASN O unknown type. rad set to 1.9, chg 0
4486 ASP N unknown type. rad set to 1.9, chg 0
4487 ASP H unknown type. rad set to 1.9, chg 0
4493 ASP C unknown type. rad set to 1.9, chg 0
4494 ASP O unknown type. rad set to 1.9, chg 0
4495 ASP N unknown type. rad set to 1.9, chg 0
4496 ASP H unknown type. rad set to 1.9, chg 0
4502 ASP C unknown type. rad set to 1.9, chg 0
4503 ASP O unknown type. rad set to 1.9, chg 0
4504 TRP N unknown type. rad set to 1.9, chg 0
4505 TRP H unknown type. rad set to 1.9, chg 0
4510 TRP HD1unknown type. rad set to 1.9, chg 0
4513 TRP HE1unknown type. rad set to 1.9, chg 0
4516 TRP HE3unknown type. rad set to 1.9, chg 0
4518 TRP HZ2unknown type. rad set to 1.9, chg 0
4520 TRP HZ3unknown type. rad set to 1.9, chg 0
4522 TRP HH2unknown type. rad set to 1.9, chg 0
4523 TRP C unknown type. rad set to 1.9, chg 0
4524 TRP O unknown type. rad set to 1.9, chg 0
4525 GLN N unknown type. rad set to 1.9, chg 0
4526 GLN H unknown type. rad set to 1.9, chg 0
4533 GLN 1HE2unknown type. rad set to 1.9, chg 0
4534 GLN 2HE2unknown type. rad set to 1.9, chg 0
4535 GLN C unknown type. rad set to 1.9, chg 0
4536 GLN O unknown type. rad set to 1.9, chg 0
4537 LEU N unknown type. rad set to 1.9, chg 0
4538 LEU H unknown type. rad set to 1.9, chg 0
4544 LEU C unknown type. rad set to 1.9, chg 0
4545 LEU O unknown type. rad set to 1.9, chg 0
4546 SER N unknown type. rad set to 1.9, chg 0
4547 SER H unknown type. rad set to 1.9, chg 0
4551 SER HG unknown type. rad set to 1.9, chg 0
4552 SER C unknown type. rad set to 1.9, chg 0
4553 SER O unknown type. rad set to 1.9, chg 0
4554 SER N unknown type. rad set to 1.9, chg 0
4555 SER H unknown type. rad set to 1.9, chg 0
4559 SER HG unknown type. rad set to 1.9, chg 0
4560 SER C unknown type. rad set to 1.9, chg 0
4561 SER O unknown type. rad set to 1.9, chg 0
4562 THR N unknown type. rad set to 1.9, chg 0
4563 THR H unknown type. rad set to 1.9, chg 0
4567 THR HG1unknown type. rad set to 1.9, chg 0
4569 THR C unknown type. rad set to 1.9, chg 0
4570 THR O unknown type. rad set to 1.9, chg 0
4571 LEU N unknown type. rad set to 1.9, chg 0
4572 LEU H unknown type. rad set to 1.9, chg 0
4578 LEU C unknown type. rad set to 1.9, chg 0
4579 LEU O unknown type. rad set to 1.9, chg 0
4580 GLN N unknown type. rad set to 1.9, chg 0
4581 GLN H unknown type. rad set to 1.9, chg 0
4588 GLN 1HE2unknown type. rad set to 1.9, chg 0
4589 GLN 2HE2unknown type. rad set to 1.9, chg 0
4590 GLN C unknown type. rad set to 1.9, chg 0
4591 GLN O unknown type. rad set to 1.9, chg 0
4592 THR N unknown type. rad set to 1.9, chg 0
4593 THR H unknown type. rad set to 1.9, chg 0
4597 THR HG1unknown type. rad set to 1.9, chg 0
4599 THR C unknown type. rad set to 1.9, chg 0
4600 THR O unknown type. rad set to 1.9, chg 0
4601 GLY N unknown type. rad set to 1.9, chg 0
4602 GLY H unknown type. rad set to 1.9, chg 0
4604 GLY C unknown type. rad set to 1.9, chg 0
4605 GLY O unknown type. rad set to 1.9, chg 0
4606 LEU N unknown type. rad set to 1.9, chg 0
4607 LEU H unknown type. rad set to 1.9, chg 0
4613 LEU C unknown type. rad set to 1.9, chg 0
4614 LEU O unknown type. rad set to 1.9, chg 0
4615 PRO N unknown type. rad set to 1.9, chg 0
4620 PRO C unknown type. rad set to 1.9, chg 0
4621 PRO O unknown type. rad set to 1.9, chg 0
4622 GLY N unknown type. rad set to 1.9, chg 0
4623 GLY H unknown type. rad set to 1.9, chg 0
4625 GLY C unknown type. rad set to 1.9, chg 0
4626 GLY O unknown type. rad set to 1.9, chg 0
4627 GLY N unknown type. rad set to 1.9, chg 0
4628 GLY H unknown type. rad set to 1.9, chg 0
4630 GLY C unknown type. rad set to 1.9, chg 0
4631 GLY O unknown type. rad set to 1.9, chg 0
4632 THR N unknown type. rad set to 1.9, chg 0
4633 THR H unknown type. rad set to 1.9, chg 0
4637 THR HG1unknown type. rad set to 1.9, chg 0
4639 THR C unknown type. rad set to 1.9, chg 0
4640 THR O unknown type. rad set to 1.9, chg 0
4641 TYR N unknown type. rad set to 1.9, chg 0
4642 TYR H unknown type. rad set to 1.9, chg 0
4647 TYR HD1unknown type. rad set to 1.9, chg 0
4649 TYR HD2unknown type. rad set to 1.9, chg 0
4651 TYR HE1unknown type. rad set to 1.9, chg 0
4653 TYR HE2unknown type. rad set to 1.9, chg 0
4656 TYR HH unknown type. rad set to 1.9, chg 0
4657 TYR C unknown type. rad set to 1.9, chg 0
4658 TYR O unknown type. rad set to 1.9, chg 0
4659 CYS N unknown type. rad set to 1.9, chg 0
4660 CYS H unknown type. rad set to 1.9, chg 0
4664 CYS C unknown type. rad set to 1.9, chg 0
4665 CYS O unknown type. rad set to 1.9, chg 0
4666 ASP N unknown type. rad set to 1.9, chg 0
4667 ASP H unknown type. rad set to 1.9, chg 0
4673 ASP C unknown type. rad set to 1.9, chg 0
4674 ASP O unknown type. rad set to 1.9, chg 0
4675 VAL N unknown type. rad set to 1.9, chg 0
4676 VAL H unknown type. rad set to 1.9, chg 0
4681 VAL C unknown type. rad set to 1.9, chg 0
4682 VAL O unknown type. rad set to 1.9, chg 0
4683 ILE N unknown type. rad set to 1.9, chg 0
4684 ILE H unknown type. rad set to 1.9, chg 0
4689 ILE CD unknown type. rad set to 1.9, chg 0
4690 ILE C unknown type. rad set to 1.9, chg 0
4691 ILE O unknown type. rad set to 1.9, chg 0
4692 SER N unknown type. rad set to 1.9, chg 0
4693 SER H unknown type. rad set to 1.9, chg 0
4697 SER HG unknown type. rad set to 1.9, chg 0
4698 SER C unknown type. rad set to 1.9, chg 0
4699 SER O unknown type. rad set to 1.9, chg 0
4700 GLY N unknown type. rad set to 1.9, chg 0
4701 GLY H unknown type. rad set to 1.9, chg 0
4703 GLY C unknown type. rad set to 1.9, chg 0
4704 GLY O unknown type. rad set to 1.9, chg 0
4705 ASP N unknown type. rad set to 1.9, chg 0
4706 ASP H unknown type. rad set to 1.9, chg 0
4712 ASP C unknown type. rad set to 1.9, chg 0
4713 ASP O unknown type. rad set to 1.9, chg 0
4714 LYS N unknown type. rad set to 1.9, chg 0
4715 LYS H unknown type. rad set to 1.9, chg 0
4722 LYS HZ1unknown type. rad set to 1.9, chg 0
4723 LYS HZ2unknown type. rad set to 1.9, chg 0
4724 LYS HZ3unknown type. rad set to 1.9, chg 0
4725 LYS C unknown type. rad set to 1.9, chg 0
4726 LYS O unknown type. rad set to 1.9, chg 0
4727 VAL N unknown type. rad set to 1.9, chg 0
4728 VAL H unknown type. rad set to 1.9, chg 0
4733 VAL C unknown type. rad set to 1.9, chg 0
4734 VAL O unknown type. rad set to 1.9, chg 0
4735 GLY N unknown type. rad set to 1.9, chg 0
4736 GLY H unknown type. rad set to 1.9, chg 0
4738 GLY C unknown type. rad set to 1.9, chg 0
4739 GLY O unknown type. rad set to 1.9, chg 0
4740 ASN N unknown type. rad set to 1.9, chg 0
4741 ASN H unknown type. rad set to 1.9, chg 0
4747 ASN 1HD2unknown type. rad set to 1.9, chg 0
4748 ASN 2HD2unknown type. rad set to 1.9, chg 0
4749 ASN C unknown type. rad set to 1.9, chg 0
4750 ASN O unknown type. rad set to 1.9, chg 0
4751 SER N unknown type. rad set to 1.9, chg 0
4752 SER H unknown type. rad set to 1.9, chg 0
4756 SER HG unknown type. rad set to 1.9, chg 0
4757 SER C unknown type. rad set to 1.9, chg 0
4758 SER O unknown type. rad set to 1.9, chg 0
4759 CYS N unknown type. rad set to 1.9, chg 0
4760 CYS H unknown type. rad set to 1.9, chg 0
4764 CYS C unknown type. rad set to 1.9, chg 0
4765 CYS O unknown type. rad set to 1.9, chg 0
4766 THR N unknown type. rad set to 1.9, chg 0
4767 THR H unknown type. rad set to 1.9, chg 0
4771 THR HG1unknown type. rad set to 1.9, chg 0
4773 THR C unknown type. rad set to 1.9, chg 0
4774 THR O unknown type. rad set to 1.9, chg 0
4775 GLY N unknown type. rad set to 1.9, chg 0
4776 GLY H unknown type. rad set to 1.9, chg 0
4778 GLY C unknown type. rad set to 1.9, chg 0
4779 GLY O unknown type. rad set to 1.9, chg 0
4780 ILE N unknown type. rad set to 1.9, chg 0
4781 ILE H unknown type. rad set to 1.9, chg 0
4786 ILE CD unknown type. rad set to 1.9, chg 0
4787 ILE C unknown type. rad set to 1.9, chg 0
4788 ILE O unknown type. rad set to 1.9, chg 0
4789 LYS N unknown type. rad set to 1.9, chg 0
4790 LYS H unknown type. rad set to 1.9, chg 0
4797 LYS HZ1unknown type. rad set to 1.9, chg 0
4798 LYS HZ2unknown type. rad set to 1.9, chg 0
4799 LYS HZ3unknown type. rad set to 1.9, chg 0
4800 LYS C unknown type. rad set to 1.9, chg 0
4801 LYS O unknown type. rad set to 1.9, chg 0
4802 VAL N unknown type. rad set to 1.9, chg 0
4803 VAL H unknown type. rad set to 1.9, chg 0
4808 VAL C unknown type. rad set to 1.9, chg 0
4809 VAL O unknown type. rad set to 1.9, chg 0
4810 TYR N unknown type. rad set to 1.9, chg 0
4811 TYR H unknown type. rad set to 1.9, chg 0
4816 TYR HD1unknown type. rad set to 1.9, chg 0
4818 TYR HD2unknown type. rad set to 1.9, chg 0
4820 TYR HE1unknown type. rad set to 1.9, chg 0
4822 TYR HE2unknown type. rad set to 1.9, chg 0
4825 TYR HH unknown type. rad set to 1.9, chg 0
4826 TYR C unknown type. rad set to 1.9, chg 0
4827 TYR O unknown type. rad set to 1.9, chg 0
4828 VAL N unknown type. rad set to 1.9, chg 0
4829 VAL H unknown type. rad set to 1.9, chg 0
4834 VAL C unknown type. rad set to 1.9, chg 0
4835 VAL O unknown type. rad set to 1.9, chg 0
4836 SER N unknown type. rad set to 1.9, chg 0
4837 SER H unknown type. rad set to 1.9, chg 0
4841 SER HG unknown type. rad set to 1.9, chg 0
4842 SER C unknown type. rad set to 1.9, chg 0
4843 SER O unknown type. rad set to 1.9, chg 0
4844 SER N unknown type. rad set to 1.9, chg 0
4845 SER H unknown type. rad set to 1.9, chg 0
4849 SER HG unknown type. rad set to 1.9, chg 0
4850 SER C unknown type. rad set to 1.9, chg 0
4851 SER O unknown type. rad set to 1.9, chg 0
4852 ASP N unknown type. rad set to 1.9, chg 0
4853 ASP H unknown type. rad set to 1.9, chg 0
4859 ASP C unknown type. rad set to 1.9, chg 0
4860 ASP O unknown type. rad set to 1.9, chg 0
4861 GLY N unknown type. rad set to 1.9, chg 0
4862 GLY H unknown type. rad set to 1.9, chg 0
4864 GLY C unknown type. rad set to 1.9, chg 0
4865 GLY O unknown type. rad set to 1.9, chg 0
4866 THR N unknown type. rad set to 1.9, chg 0
4867 THR H unknown type. rad set to 1.9, chg 0
4871 THR HG1unknown type. rad set to 1.9, chg 0
4873 THR C unknown type. rad set to 1.9, chg 0
4874 THR O unknown type. rad set to 1.9, chg 0
4875 ALA N unknown type. rad set to 1.9, chg 0
4876 ALA H unknown type. rad set to 1.9, chg 0
4879 ALA C unknown type. rad set to 1.9, chg 0
4880 ALA O unknown type. rad set to 1.9, chg 0
4881 GLN N unknown type. rad set to 1.9, chg 0
4882 GLN H unknown type. rad set to 1.9, chg 0
4889 GLN 1HE2unknown type. rad set to 1.9, chg 0
4890 GLN 2HE2unknown type. rad set to 1.9, chg 0
4891 GLN C unknown type. rad set to 1.9, chg 0
4892 GLN O unknown type. rad set to 1.9, chg 0
4893 PHE N unknown type. rad set to 1.9, chg 0
4894 PHE H unknown type. rad set to 1.9, chg 0
4899 PHE HD1unknown type. rad set to 1.9, chg 0
4901 PHE HD2unknown type. rad set to 1.9, chg 0
4903 PHE HE1unknown type. rad set to 1.9, chg 0
4905 PHE HE2unknown type. rad set to 1.9, chg 0
4907 PHE HZ unknown type. rad set to 1.9, chg 0
4908 PHE C unknown type. rad set to 1.9, chg 0
4909 PHE O unknown type. rad set to 1.9, chg 0
4910 SER N unknown type. rad set to 1.9, chg 0
4911 SER H unknown type. rad set to 1.9, chg 0
4915 SER HG unknown type. rad set to 1.9, chg 0
4916 SER C unknown type. rad set to 1.9, chg 0
4917 SER O unknown type. rad set to 1.9, chg 0
4918 ILE N unknown type. rad set to 1.9, chg 0
4919 ILE H unknown type. rad set to 1.9, chg 0
4924 ILE CD unknown type. rad set to 1.9, chg 0
4925 ILE C unknown type. rad set to 1.9, chg 0
4926 ILE O unknown type. rad set to 1.9, chg 0
4927 SER N unknown type. rad set to 1.9, chg 0
4928 SER H unknown type. rad set to 1.9, chg 0
4932 SER HG unknown type. rad set to 1.9, chg 0
4933 SER C unknown type. rad set to 1.9, chg 0
4934 SER O unknown type. rad set to 1.9, chg 0
4935 ASN N unknown type. rad set to 1.9, chg 0
4936 ASN H unknown type. rad set to 1.9, chg 0
4942 ASN 1HD2unknown type. rad set to 1.9, chg 0
4943 ASN 2HD2unknown type. rad set to 1.9, chg 0
4944 ASN C unknown type. rad set to 1.9, chg 0
4945 ASN O unknown type. rad set to 1.9, chg 0
4946 SER N unknown type. rad set to 1.9, chg 0
4947 SER H unknown type. rad set to 1.9, chg 0
4951 SER HG unknown type. rad set to 1.9, chg 0
4952 SER C unknown type. rad set to 1.9, chg 0
4953 SER O unknown type. rad set to 1.9, chg 0
4954 ALA N unknown type. rad set to 1.9, chg 0
4955 ALA H unknown type. rad set to 1.9, chg 0
4958 ALA C unknown type. rad set to 1.9, chg 0
4959 ALA O unknown type. rad set to 1.9, chg 0
4960 GLU N unknown type. rad set to 1.9, chg 0
4961 GLU H unknown type. rad set to 1.9, chg 0
4968 GLU C unknown type. rad set to 1.9, chg 0
4969 GLU O unknown type. rad set to 1.9, chg 0
4970 ASP N unknown type. rad set to 1.9, chg 0
4971 ASP H unknown type. rad set to 1.9, chg 0
4977 ASP C unknown type. rad set to 1.9, chg 0
4978 ASP O unknown type. rad set to 1.9, chg 0
4979 PRO N unknown type. rad set to 1.9, chg 0
4984 PRO C unknown type. rad set to 1.9, chg 0
4985 PRO O unknown type. rad set to 1.9, chg 0
4986 PHE N unknown type. rad set to 1.9, chg 0
4987 PHE H unknown type. rad set to 1.9, chg 0
4992 PHE HD1unknown type. rad set to 1.9, chg 0
4994 PHE HD2unknown type. rad set to 1.9, chg 0
4996 PHE HE1unknown type. rad set to 1.9, chg 0
4998 PHE HE2unknown type. rad set to 1.9, chg 0
5000 PHE HZ unknown type. rad set to 1.9, chg 0
5001 PHE C unknown type. rad set to 1.9, chg 0
5002 PHE O unknown type. rad set to 1.9, chg 0
5003 ILE N unknown type. rad set to 1.9, chg 0
5004 ILE H unknown type. rad set to 1.9, chg 0
5009 ILE CD unknown type. rad set to 1.9, chg 0
5010 ILE C unknown type. rad set to 1.9, chg 0
5011 ILE O unknown type. rad set to 1.9, chg 0
5012 ALA N unknown type. rad set to 1.9, chg 0
5013 ALA H unknown type. rad set to 1.9, chg 0
5016 ALA C unknown type. rad set to 1.9, chg 0
5017 ALA O unknown type. rad set to 1.9, chg 0
5018 ILE N unknown type. rad set to 1.9, chg 0
5019 ILE H unknown type. rad set to 1.9, chg 0
5024 ILE CD unknown type. rad set to 1.9, chg 0
5025 ILE C unknown type. rad set to 1.9, chg 0
5026 ILE O unknown type. rad set to 1.9, chg 0
5027 HIS N unknown type. rad set to 1.9, chg 0
5028 HIS H unknown type. rad set to 1.9, chg 0
5034 HIS HD2unknown type. rad set to 1.9, chg 0
5036 HIS HE1unknown type. rad set to 1.9, chg 0
5038 HIS HE2unknown type. rad set to 1.9, chg 0
5039 HIS C unknown type. rad set to 1.9, chg 0
5040 HIS O unknown type. rad set to 1.9, chg 0
5041 ALA N unknown type. rad set to 1.9, chg 0
5042 ALA H unknown type. rad set to 1.9, chg 0
5045 ALA C unknown type. rad set to 1.9, chg 0
5046 ALA O unknown type. rad set to 1.9, chg 0
5047 GLU N unknown type. rad set to 1.9, chg 0
5048 GLU H unknown type. rad set to 1.9, chg 0
5055 GLU C unknown type. rad set to 1.9, chg 0
5056 GLU O unknown type. rad set to 1.9, chg 0
5057 SER N unknown type. rad set to 1.9, chg 0
5058 SER H unknown type. rad set to 1.9, chg 0
5062 SER HG unknown type. rad set to 1.9, chg 0
5063 SER C unknown type. rad set to 1.9, chg 0
5064 SER O unknown type. rad set to 1.9, chg 0
5065 LYS N unknown type. rad set to 1.9, chg 0
5066 LYS H unknown type. rad set to 1.9, chg 0
5073 LYS HZ1unknown type. rad set to 1.9, chg 0
5074 LYS HZ2unknown type. rad set to 1.9, chg 0
5075 LYS HZ3unknown type. rad set to 1.9, chg 0
5076 LYS C unknown type. rad set to 1.9, chg 0
5077 LYS O unknown type. rad set to 1.9, chg 0
5078 LEU N unknown type. rad set to 1.9, chg 0
5079 LEU H unknown type. rad set to 1.9, chg 0
5085 LEU C unknown type. rad set to 1.9, chg 0
5086 LEU O1 unknown type. rad set to 1.9, chg 0
5087 LEU O2 unknown type. rad set to 1.9, chg 0
In [18]:
!mark_sur camelid_h.pdb camelid_hm.pdb
1 GLN N unknown type. rad set to 1.9, chg 0
2 GLN H1 unknown type. rad set to 1.9, chg 0
3 GLN H2 unknown type. rad set to 1.9, chg 0
4 GLN H3 unknown type. rad set to 1.9, chg 0
11 GLN 1HE2unknown type. rad set to 1.9, chg 0
12 GLN 2HE2unknown type. rad set to 1.9, chg 0
13 GLN C unknown type. rad set to 1.9, chg 0
14 GLN O unknown type. rad set to 1.9, chg 0
15 VAL N unknown type. rad set to 1.9, chg 0
16 VAL H unknown type. rad set to 1.9, chg 0
21 VAL C unknown type. rad set to 1.9, chg 0
22 VAL O unknown type. rad set to 1.9, chg 0
23 GLN N unknown type. rad set to 1.9, chg 0
24 GLN H unknown type. rad set to 1.9, chg 0
31 GLN 1HE2unknown type. rad set to 1.9, chg 0
32 GLN 2HE2unknown type. rad set to 1.9, chg 0
33 GLN C unknown type. rad set to 1.9, chg 0
34 GLN O unknown type. rad set to 1.9, chg 0
35 LEU N unknown type. rad set to 1.9, chg 0
36 LEU H unknown type. rad set to 1.9, chg 0
42 LEU C unknown type. rad set to 1.9, chg 0
43 LEU O unknown type. rad set to 1.9, chg 0
44 VAL N unknown type. rad set to 1.9, chg 0
45 VAL H unknown type. rad set to 1.9, chg 0
50 VAL C unknown type. rad set to 1.9, chg 0
51 VAL O unknown type. rad set to 1.9, chg 0
52 ALA N unknown type. rad set to 1.9, chg 0
53 ALA H unknown type. rad set to 1.9, chg 0
56 ALA C unknown type. rad set to 1.9, chg 0
57 ALA O unknown type. rad set to 1.9, chg 0
58 SER N unknown type. rad set to 1.9, chg 0
59 SER H unknown type. rad set to 1.9, chg 0
63 SER HG unknown type. rad set to 1.9, chg 0
64 SER C unknown type. rad set to 1.9, chg 0
65 SER O unknown type. rad set to 1.9, chg 0
66 GLY N unknown type. rad set to 1.9, chg 0
67 GLY H unknown type. rad set to 1.9, chg 0
69 GLY C unknown type. rad set to 1.9, chg 0
70 GLY O unknown type. rad set to 1.9, chg 0
71 GLY N unknown type. rad set to 1.9, chg 0
72 GLY H unknown type. rad set to 1.9, chg 0
74 GLY C unknown type. rad set to 1.9, chg 0
75 GLY O unknown type. rad set to 1.9, chg 0
76 GLY N unknown type. rad set to 1.9, chg 0
77 GLY H unknown type. rad set to 1.9, chg 0
79 GLY C unknown type. rad set to 1.9, chg 0
80 GLY O unknown type. rad set to 1.9, chg 0
81 SER N unknown type. rad set to 1.9, chg 0
82 SER H unknown type. rad set to 1.9, chg 0
86 SER HG unknown type. rad set to 1.9, chg 0
87 SER C unknown type. rad set to 1.9, chg 0
88 SER O unknown type. rad set to 1.9, chg 0
89 VAL N unknown type. rad set to 1.9, chg 0
90 VAL H unknown type. rad set to 1.9, chg 0
95 VAL C unknown type. rad set to 1.9, chg 0
96 VAL O unknown type. rad set to 1.9, chg 0
97 GLN N unknown type. rad set to 1.9, chg 0
98 GLN H unknown type. rad set to 1.9, chg 0
105 GLN 1HE2unknown type. rad set to 1.9, chg 0
106 GLN 2HE2unknown type. rad set to 1.9, chg 0
107 GLN C unknown type. rad set to 1.9, chg 0
108 GLN O unknown type. rad set to 1.9, chg 0
109 ALA N unknown type. rad set to 1.9, chg 0
110 ALA H unknown type. rad set to 1.9, chg 0
113 ALA C unknown type. rad set to 1.9, chg 0
114 ALA O unknown type. rad set to 1.9, chg 0
115 GLY N unknown type. rad set to 1.9, chg 0
116 GLY H unknown type. rad set to 1.9, chg 0
118 GLY C unknown type. rad set to 1.9, chg 0
119 GLY O unknown type. rad set to 1.9, chg 0
120 GLY N unknown type. rad set to 1.9, chg 0
121 GLY H unknown type. rad set to 1.9, chg 0
123 GLY C unknown type. rad set to 1.9, chg 0
124 GLY O unknown type. rad set to 1.9, chg 0
125 SER N unknown type. rad set to 1.9, chg 0
126 SER H unknown type. rad set to 1.9, chg 0
130 SER HG unknown type. rad set to 1.9, chg 0
131 SER C unknown type. rad set to 1.9, chg 0
132 SER O unknown type. rad set to 1.9, chg 0
133 LEU N unknown type. rad set to 1.9, chg 0
134 LEU H unknown type. rad set to 1.9, chg 0
140 LEU C unknown type. rad set to 1.9, chg 0
141 LEU O unknown type. rad set to 1.9, chg 0
142 ARG N unknown type. rad set to 1.9, chg 0
143 ARG H unknown type. rad set to 1.9, chg 0
149 ARG HE unknown type. rad set to 1.9, chg 0
152 ARG 1HH1unknown type. rad set to 1.9, chg 0
153 ARG 2HH1unknown type. rad set to 1.9, chg 0
155 ARG 1HH2unknown type. rad set to 1.9, chg 0
156 ARG 2HH2unknown type. rad set to 1.9, chg 0
157 ARG C unknown type. rad set to 1.9, chg 0
158 ARG O unknown type. rad set to 1.9, chg 0
159 LEU N unknown type. rad set to 1.9, chg 0
160 LEU H unknown type. rad set to 1.9, chg 0
166 LEU C unknown type. rad set to 1.9, chg 0
167 LEU O unknown type. rad set to 1.9, chg 0
168 SER N unknown type. rad set to 1.9, chg 0
169 SER H unknown type. rad set to 1.9, chg 0
173 SER HG unknown type. rad set to 1.9, chg 0
174 SER C unknown type. rad set to 1.9, chg 0
175 SER O unknown type. rad set to 1.9, chg 0
176 CYS N unknown type. rad set to 1.9, chg 0
177 CYS H unknown type. rad set to 1.9, chg 0
181 CYS C unknown type. rad set to 1.9, chg 0
182 CYS O unknown type. rad set to 1.9, chg 0
183 ALA N unknown type. rad set to 1.9, chg 0
184 ALA H unknown type. rad set to 1.9, chg 0
187 ALA C unknown type. rad set to 1.9, chg 0
188 ALA O unknown type. rad set to 1.9, chg 0
189 ALA N unknown type. rad set to 1.9, chg 0
190 ALA H unknown type. rad set to 1.9, chg 0
193 ALA C unknown type. rad set to 1.9, chg 0
194 ALA O unknown type. rad set to 1.9, chg 0
195 SER N unknown type. rad set to 1.9, chg 0
196 SER H unknown type. rad set to 1.9, chg 0
200 SER HG unknown type. rad set to 1.9, chg 0
201 SER C unknown type. rad set to 1.9, chg 0
202 SER O unknown type. rad set to 1.9, chg 0
203 THR N unknown type. rad set to 1.9, chg 0
204 THR H unknown type. rad set to 1.9, chg 0
208 THR HG1unknown type. rad set to 1.9, chg 0
210 THR C unknown type. rad set to 1.9, chg 0
211 THR O unknown type. rad set to 1.9, chg 0
212 PHE N unknown type. rad set to 1.9, chg 0
213 PHE H unknown type. rad set to 1.9, chg 0
218 PHE HD1unknown type. rad set to 1.9, chg 0
220 PHE HD2unknown type. rad set to 1.9, chg 0
222 PHE HE1unknown type. rad set to 1.9, chg 0
224 PHE HE2unknown type. rad set to 1.9, chg 0
226 PHE HZ unknown type. rad set to 1.9, chg 0
227 PHE C unknown type. rad set to 1.9, chg 0
228 PHE O unknown type. rad set to 1.9, chg 0
229 SER N unknown type. rad set to 1.9, chg 0
230 SER H unknown type. rad set to 1.9, chg 0
234 SER HG unknown type. rad set to 1.9, chg 0
235 SER C unknown type. rad set to 1.9, chg 0
236 SER O unknown type. rad set to 1.9, chg 0
237 SER N unknown type. rad set to 1.9, chg 0
238 SER H unknown type. rad set to 1.9, chg 0
242 SER HG unknown type. rad set to 1.9, chg 0
243 SER C unknown type. rad set to 1.9, chg 0
244 SER O unknown type. rad set to 1.9, chg 0
245 TYR N unknown type. rad set to 1.9, chg 0
246 TYR H unknown type. rad set to 1.9, chg 0
251 TYR HD1unknown type. rad set to 1.9, chg 0
253 TYR HD2unknown type. rad set to 1.9, chg 0
255 TYR HE1unknown type. rad set to 1.9, chg 0
257 TYR HE2unknown type. rad set to 1.9, chg 0
260 TYR HH unknown type. rad set to 1.9, chg 0
261 TYR C unknown type. rad set to 1.9, chg 0
262 TYR O unknown type. rad set to 1.9, chg 0
263 PRO N unknown type. rad set to 1.9, chg 0
268 PRO C unknown type. rad set to 1.9, chg 0
269 PRO O unknown type. rad set to 1.9, chg 0
270 MET N unknown type. rad set to 1.9, chg 0
271 MET H unknown type. rad set to 1.9, chg 0
277 MET C unknown type. rad set to 1.9, chg 0
278 MET O unknown type. rad set to 1.9, chg 0
279 GLY N unknown type. rad set to 1.9, chg 0
280 GLY H unknown type. rad set to 1.9, chg 0
282 GLY C unknown type. rad set to 1.9, chg 0
283 GLY O unknown type. rad set to 1.9, chg 0
284 TRP N unknown type. rad set to 1.9, chg 0
285 TRP H unknown type. rad set to 1.9, chg 0
290 TRP HD1unknown type. rad set to 1.9, chg 0
293 TRP HE1unknown type. rad set to 1.9, chg 0
296 TRP HE3unknown type. rad set to 1.9, chg 0
298 TRP HZ2unknown type. rad set to 1.9, chg 0
300 TRP HZ3unknown type. rad set to 1.9, chg 0
302 TRP HH2unknown type. rad set to 1.9, chg 0
303 TRP C unknown type. rad set to 1.9, chg 0
304 TRP O unknown type. rad set to 1.9, chg 0
305 TYR N unknown type. rad set to 1.9, chg 0
306 TYR H unknown type. rad set to 1.9, chg 0
311 TYR HD1unknown type. rad set to 1.9, chg 0
313 TYR HD2unknown type. rad set to 1.9, chg 0
315 TYR HE1unknown type. rad set to 1.9, chg 0
317 TYR HE2unknown type. rad set to 1.9, chg 0
320 TYR HH unknown type. rad set to 1.9, chg 0
321 TYR C unknown type. rad set to 1.9, chg 0
322 TYR O unknown type. rad set to 1.9, chg 0
323 ARG N unknown type. rad set to 1.9, chg 0
324 ARG H unknown type. rad set to 1.9, chg 0
330 ARG HE unknown type. rad set to 1.9, chg 0
333 ARG 1HH1unknown type. rad set to 1.9, chg 0
334 ARG 2HH1unknown type. rad set to 1.9, chg 0
336 ARG 1HH2unknown type. rad set to 1.9, chg 0
337 ARG 2HH2unknown type. rad set to 1.9, chg 0
338 ARG C unknown type. rad set to 1.9, chg 0
339 ARG O unknown type. rad set to 1.9, chg 0
340 GLN N unknown type. rad set to 1.9, chg 0
341 GLN H unknown type. rad set to 1.9, chg 0
348 GLN 1HE2unknown type. rad set to 1.9, chg 0
349 GLN 2HE2unknown type. rad set to 1.9, chg 0
350 GLN C unknown type. rad set to 1.9, chg 0
351 GLN O unknown type. rad set to 1.9, chg 0
352 ALA N unknown type. rad set to 1.9, chg 0
353 ALA H unknown type. rad set to 1.9, chg 0
356 ALA C unknown type. rad set to 1.9, chg 0
357 ALA O unknown type. rad set to 1.9, chg 0
358 PRO N unknown type. rad set to 1.9, chg 0
363 PRO C unknown type. rad set to 1.9, chg 0
364 PRO O unknown type. rad set to 1.9, chg 0
365 GLY N unknown type. rad set to 1.9, chg 0
366 GLY H unknown type. rad set to 1.9, chg 0
368 GLY C unknown type. rad set to 1.9, chg 0
369 GLY O unknown type. rad set to 1.9, chg 0
370 LYS N unknown type. rad set to 1.9, chg 0
371 LYS H unknown type. rad set to 1.9, chg 0
378 LYS HZ1unknown type. rad set to 1.9, chg 0
379 LYS HZ2unknown type. rad set to 1.9, chg 0
380 LYS HZ3unknown type. rad set to 1.9, chg 0
381 LYS C unknown type. rad set to 1.9, chg 0
382 LYS O unknown type. rad set to 1.9, chg 0
383 GLU N unknown type. rad set to 1.9, chg 0
384 GLU H unknown type. rad set to 1.9, chg 0
391 GLU C unknown type. rad set to 1.9, chg 0
392 GLU O unknown type. rad set to 1.9, chg 0
393 CYS N unknown type. rad set to 1.9, chg 0
394 CYS H unknown type. rad set to 1.9, chg 0
398 CYS C unknown type. rad set to 1.9, chg 0
399 CYS O unknown type. rad set to 1.9, chg 0
400 GLU N unknown type. rad set to 1.9, chg 0
401 GLU H unknown type. rad set to 1.9, chg 0
408 GLU C unknown type. rad set to 1.9, chg 0
409 GLU O unknown type. rad set to 1.9, chg 0
410 LEU N unknown type. rad set to 1.9, chg 0
411 LEU H unknown type. rad set to 1.9, chg 0
417 LEU C unknown type. rad set to 1.9, chg 0
418 LEU O unknown type. rad set to 1.9, chg 0
419 SER N unknown type. rad set to 1.9, chg 0
420 SER H unknown type. rad set to 1.9, chg 0
424 SER HG unknown type. rad set to 1.9, chg 0
425 SER C unknown type. rad set to 1.9, chg 0
426 SER O unknown type. rad set to 1.9, chg 0
427 ALA N unknown type. rad set to 1.9, chg 0
428 ALA H unknown type. rad set to 1.9, chg 0
431 ALA C unknown type. rad set to 1.9, chg 0
432 ALA O unknown type. rad set to 1.9, chg 0
433 ARG N unknown type. rad set to 1.9, chg 0
434 ARG H unknown type. rad set to 1.9, chg 0
440 ARG HE unknown type. rad set to 1.9, chg 0
443 ARG 1HH1unknown type. rad set to 1.9, chg 0
444 ARG 2HH1unknown type. rad set to 1.9, chg 0
446 ARG 1HH2unknown type. rad set to 1.9, chg 0
447 ARG 2HH2unknown type. rad set to 1.9, chg 0
448 ARG C unknown type. rad set to 1.9, chg 0
449 ARG O unknown type. rad set to 1.9, chg 0
450 ILE N unknown type. rad set to 1.9, chg 0
451 ILE H unknown type. rad set to 1.9, chg 0
456 ILE CD unknown type. rad set to 1.9, chg 0
457 ILE C unknown type. rad set to 1.9, chg 0
458 ILE O unknown type. rad set to 1.9, chg 0
459 PHE N unknown type. rad set to 1.9, chg 0
460 PHE H unknown type. rad set to 1.9, chg 0
465 PHE HD1unknown type. rad set to 1.9, chg 0
467 PHE HD2unknown type. rad set to 1.9, chg 0
469 PHE HE1unknown type. rad set to 1.9, chg 0
471 PHE HE2unknown type. rad set to 1.9, chg 0
473 PHE HZ unknown type. rad set to 1.9, chg 0
474 PHE C unknown type. rad set to 1.9, chg 0
475 PHE O unknown type. rad set to 1.9, chg 0
476 SER N unknown type. rad set to 1.9, chg 0
477 SER H unknown type. rad set to 1.9, chg 0
481 SER HG unknown type. rad set to 1.9, chg 0
482 SER C unknown type. rad set to 1.9, chg 0
483 SER O unknown type. rad set to 1.9, chg 0
484 ASP N unknown type. rad set to 1.9, chg 0
485 ASP H unknown type. rad set to 1.9, chg 0
491 ASP C unknown type. rad set to 1.9, chg 0
492 ASP O unknown type. rad set to 1.9, chg 0
493 GLY N unknown type. rad set to 1.9, chg 0
494 GLY H unknown type. rad set to 1.9, chg 0
496 GLY C unknown type. rad set to 1.9, chg 0
497 GLY O unknown type. rad set to 1.9, chg 0
498 SER N unknown type. rad set to 1.9, chg 0
499 SER H unknown type. rad set to 1.9, chg 0
503 SER HG unknown type. rad set to 1.9, chg 0
504 SER C unknown type. rad set to 1.9, chg 0
505 SER O unknown type. rad set to 1.9, chg 0
506 ALA N unknown type. rad set to 1.9, chg 0
507 ALA H unknown type. rad set to 1.9, chg 0
510 ALA C unknown type. rad set to 1.9, chg 0
511 ALA O unknown type. rad set to 1.9, chg 0
512 ASN N unknown type. rad set to 1.9, chg 0
513 ASN H unknown type. rad set to 1.9, chg 0
519 ASN 1HD2unknown type. rad set to 1.9, chg 0
520 ASN 2HD2unknown type. rad set to 1.9, chg 0
521 ASN C unknown type. rad set to 1.9, chg 0
522 ASN O unknown type. rad set to 1.9, chg 0
523 TYR N unknown type. rad set to 1.9, chg 0
524 TYR H unknown type. rad set to 1.9, chg 0
529 TYR HD1unknown type. rad set to 1.9, chg 0
531 TYR HD2unknown type. rad set to 1.9, chg 0
533 TYR HE1unknown type. rad set to 1.9, chg 0
535 TYR HE2unknown type. rad set to 1.9, chg 0
538 TYR HH unknown type. rad set to 1.9, chg 0
539 TYR C unknown type. rad set to 1.9, chg 0
540 TYR O unknown type. rad set to 1.9, chg 0
541 ALA N unknown type. rad set to 1.9, chg 0
542 ALA H unknown type. rad set to 1.9, chg 0
545 ALA C unknown type. rad set to 1.9, chg 0
546 ALA O unknown type. rad set to 1.9, chg 0
547 ASP N unknown type. rad set to 1.9, chg 0
548 ASP H unknown type. rad set to 1.9, chg 0
554 ASP C unknown type. rad set to 1.9, chg 0
555 ASP O unknown type. rad set to 1.9, chg 0
556 SER N unknown type. rad set to 1.9, chg 0
557 SER H unknown type. rad set to 1.9, chg 0
561 SER HG unknown type. rad set to 1.9, chg 0
562 SER C unknown type. rad set to 1.9, chg 0
563 SER O unknown type. rad set to 1.9, chg 0
564 VAL N unknown type. rad set to 1.9, chg 0
565 VAL H unknown type. rad set to 1.9, chg 0
570 VAL C unknown type. rad set to 1.9, chg 0
571 VAL O unknown type. rad set to 1.9, chg 0
572 LYS N unknown type. rad set to 1.9, chg 0
573 LYS H unknown type. rad set to 1.9, chg 0
580 LYS HZ1unknown type. rad set to 1.9, chg 0
581 LYS HZ2unknown type. rad set to 1.9, chg 0
582 LYS HZ3unknown type. rad set to 1.9, chg 0
583 LYS C unknown type. rad set to 1.9, chg 0
584 LYS O unknown type. rad set to 1.9, chg 0
585 GLY N unknown type. rad set to 1.9, chg 0
586 GLY H unknown type. rad set to 1.9, chg 0
588 GLY C unknown type. rad set to 1.9, chg 0
589 GLY O unknown type. rad set to 1.9, chg 0
590 ARG N unknown type. rad set to 1.9, chg 0
591 ARG H unknown type. rad set to 1.9, chg 0
597 ARG HE unknown type. rad set to 1.9, chg 0
600 ARG 1HH1unknown type. rad set to 1.9, chg 0
601 ARG 2HH1unknown type. rad set to 1.9, chg 0
603 ARG 1HH2unknown type. rad set to 1.9, chg 0
604 ARG 2HH2unknown type. rad set to 1.9, chg 0
605 ARG C unknown type. rad set to 1.9, chg 0
606 ARG O unknown type. rad set to 1.9, chg 0
607 PHE N unknown type. rad set to 1.9, chg 0
608 PHE H unknown type. rad set to 1.9, chg 0
613 PHE HD1unknown type. rad set to 1.9, chg 0
615 PHE HD2unknown type. rad set to 1.9, chg 0
617 PHE HE1unknown type. rad set to 1.9, chg 0
619 PHE HE2unknown type. rad set to 1.9, chg 0
621 PHE HZ unknown type. rad set to 1.9, chg 0
622 PHE C unknown type. rad set to 1.9, chg 0
623 PHE O unknown type. rad set to 1.9, chg 0
624 THR N unknown type. rad set to 1.9, chg 0
625 THR H unknown type. rad set to 1.9, chg 0
629 THR HG1unknown type. rad set to 1.9, chg 0
631 THR C unknown type. rad set to 1.9, chg 0
632 THR O unknown type. rad set to 1.9, chg 0
633 ILE N unknown type. rad set to 1.9, chg 0
634 ILE H unknown type. rad set to 1.9, chg 0
639 ILE CD unknown type. rad set to 1.9, chg 0
640 ILE C unknown type. rad set to 1.9, chg 0
641 ILE O unknown type. rad set to 1.9, chg 0
642 SER N unknown type. rad set to 1.9, chg 0
643 SER H unknown type. rad set to 1.9, chg 0
647 SER HG unknown type. rad set to 1.9, chg 0
648 SER C unknown type. rad set to 1.9, chg 0
649 SER O unknown type. rad set to 1.9, chg 0
650 ARG N unknown type. rad set to 1.9, chg 0
651 ARG H unknown type. rad set to 1.9, chg 0
657 ARG HE unknown type. rad set to 1.9, chg 0
660 ARG 1HH1unknown type. rad set to 1.9, chg 0
661 ARG 2HH1unknown type. rad set to 1.9, chg 0
663 ARG 1HH2unknown type. rad set to 1.9, chg 0
664 ARG 2HH2unknown type. rad set to 1.9, chg 0
665 ARG C unknown type. rad set to 1.9, chg 0
666 ARG O unknown type. rad set to 1.9, chg 0
667 ASP N unknown type. rad set to 1.9, chg 0
668 ASP H unknown type. rad set to 1.9, chg 0
674 ASP C unknown type. rad set to 1.9, chg 0
675 ASP O unknown type. rad set to 1.9, chg 0
676 ASN N unknown type. rad set to 1.9, chg 0
677 ASN H unknown type. rad set to 1.9, chg 0
683 ASN 1HD2unknown type. rad set to 1.9, chg 0
684 ASN 2HD2unknown type. rad set to 1.9, chg 0
685 ASN C unknown type. rad set to 1.9, chg 0
686 ASN O unknown type. rad set to 1.9, chg 0
687 ALA N unknown type. rad set to 1.9, chg 0
688 ALA H unknown type. rad set to 1.9, chg 0
691 ALA C unknown type. rad set to 1.9, chg 0
692 ALA O unknown type. rad set to 1.9, chg 0
693 ALA N unknown type. rad set to 1.9, chg 0
694 ALA H unknown type. rad set to 1.9, chg 0
697 ALA C unknown type. rad set to 1.9, chg 0
698 ALA O unknown type. rad set to 1.9, chg 0
699 ASN N unknown type. rad set to 1.9, chg 0
700 ASN H unknown type. rad set to 1.9, chg 0
706 ASN 1HD2unknown type. rad set to 1.9, chg 0
707 ASN 2HD2unknown type. rad set to 1.9, chg 0
708 ASN C unknown type. rad set to 1.9, chg 0
709 ASN O unknown type. rad set to 1.9, chg 0
710 THR N unknown type. rad set to 1.9, chg 0
711 THR H unknown type. rad set to 1.9, chg 0
715 THR HG1unknown type. rad set to 1.9, chg 0
717 THR C unknown type. rad set to 1.9, chg 0
718 THR O unknown type. rad set to 1.9, chg 0
719 ALA N unknown type. rad set to 1.9, chg 0
720 ALA H unknown type. rad set to 1.9, chg 0
723 ALA C unknown type. rad set to 1.9, chg 0
724 ALA O unknown type. rad set to 1.9, chg 0
725 TYR N unknown type. rad set to 1.9, chg 0
726 TYR H unknown type. rad set to 1.9, chg 0
731 TYR HD1unknown type. rad set to 1.9, chg 0
733 TYR HD2unknown type. rad set to 1.9, chg 0
735 TYR HE1unknown type. rad set to 1.9, chg 0
737 TYR HE2unknown type. rad set to 1.9, chg 0
740 TYR HH unknown type. rad set to 1.9, chg 0
741 TYR C unknown type. rad set to 1.9, chg 0
742 TYR O unknown type. rad set to 1.9, chg 0
743 LEU N unknown type. rad set to 1.9, chg 0
744 LEU H unknown type. rad set to 1.9, chg 0
750 LEU C unknown type. rad set to 1.9, chg 0
751 LEU O unknown type. rad set to 1.9, chg 0
752 GLN N unknown type. rad set to 1.9, chg 0
753 GLN H unknown type. rad set to 1.9, chg 0
760 GLN 1HE2unknown type. rad set to 1.9, chg 0
761 GLN 2HE2unknown type. rad set to 1.9, chg 0
762 GLN C unknown type. rad set to 1.9, chg 0
763 GLN O unknown type. rad set to 1.9, chg 0
764 MET N unknown type. rad set to 1.9, chg 0
765 MET H unknown type. rad set to 1.9, chg 0
771 MET C unknown type. rad set to 1.9, chg 0
772 MET O unknown type. rad set to 1.9, chg 0
773 ASP N unknown type. rad set to 1.9, chg 0
774 ASP H unknown type. rad set to 1.9, chg 0
780 ASP C unknown type. rad set to 1.9, chg 0
781 ASP O unknown type. rad set to 1.9, chg 0
782 SER N unknown type. rad set to 1.9, chg 0
783 SER H unknown type. rad set to 1.9, chg 0
787 SER HG unknown type. rad set to 1.9, chg 0
788 SER C unknown type. rad set to 1.9, chg 0
789 SER O unknown type. rad set to 1.9, chg 0
790 LEU N unknown type. rad set to 1.9, chg 0
791 LEU H unknown type. rad set to 1.9, chg 0
797 LEU C unknown type. rad set to 1.9, chg 0
798 LEU O unknown type. rad set to 1.9, chg 0
799 LYS N unknown type. rad set to 1.9, chg 0
800 LYS H unknown type. rad set to 1.9, chg 0
807 LYS HZ1unknown type. rad set to 1.9, chg 0
808 LYS HZ2unknown type. rad set to 1.9, chg 0
809 LYS HZ3unknown type. rad set to 1.9, chg 0
810 LYS C unknown type. rad set to 1.9, chg 0
811 LYS O unknown type. rad set to 1.9, chg 0
812 PRO N unknown type. rad set to 1.9, chg 0
817 PRO C unknown type. rad set to 1.9, chg 0
818 PRO O unknown type. rad set to 1.9, chg 0
819 GLU N unknown type. rad set to 1.9, chg 0
820 GLU H unknown type. rad set to 1.9, chg 0
827 GLU C unknown type. rad set to 1.9, chg 0
828 GLU O unknown type. rad set to 1.9, chg 0
829 ASP N unknown type. rad set to 1.9, chg 0
830 ASP H unknown type. rad set to 1.9, chg 0
836 ASP C unknown type. rad set to 1.9, chg 0
837 ASP O unknown type. rad set to 1.9, chg 0
838 THR N unknown type. rad set to 1.9, chg 0
839 THR H unknown type. rad set to 1.9, chg 0
843 THR HG1unknown type. rad set to 1.9, chg 0
845 THR C unknown type. rad set to 1.9, chg 0
846 THR O unknown type. rad set to 1.9, chg 0
847 ALA N unknown type. rad set to 1.9, chg 0
848 ALA H unknown type. rad set to 1.9, chg 0
851 ALA C unknown type. rad set to 1.9, chg 0
852 ALA O unknown type. rad set to 1.9, chg 0
853 VAL N unknown type. rad set to 1.9, chg 0
854 VAL H unknown type. rad set to 1.9, chg 0
859 VAL C unknown type. rad set to 1.9, chg 0
860 VAL O unknown type. rad set to 1.9, chg 0
861 TYR N unknown type. rad set to 1.9, chg 0
862 TYR H unknown type. rad set to 1.9, chg 0
867 TYR HD1unknown type. rad set to 1.9, chg 0
869 TYR HD2unknown type. rad set to 1.9, chg 0
871 TYR HE1unknown type. rad set to 1.9, chg 0
873 TYR HE2unknown type. rad set to 1.9, chg 0
876 TYR HH unknown type. rad set to 1.9, chg 0
877 TYR C unknown type. rad set to 1.9, chg 0
878 TYR O unknown type. rad set to 1.9, chg 0
879 TYR N unknown type. rad set to 1.9, chg 0
880 TYR H unknown type. rad set to 1.9, chg 0
885 TYR HD1unknown type. rad set to 1.9, chg 0
887 TYR HD2unknown type. rad set to 1.9, chg 0
889 TYR HE1unknown type. rad set to 1.9, chg 0
891 TYR HE2unknown type. rad set to 1.9, chg 0
894 TYR HH unknown type. rad set to 1.9, chg 0
895 TYR C unknown type. rad set to 1.9, chg 0
896 TYR O unknown type. rad set to 1.9, chg 0
897 CYS N unknown type. rad set to 1.9, chg 0
898 CYS H unknown type. rad set to 1.9, chg 0
902 CYS C unknown type. rad set to 1.9, chg 0
903 CYS O unknown type. rad set to 1.9, chg 0
904 ALA N unknown type. rad set to 1.9, chg 0
905 ALA H unknown type. rad set to 1.9, chg 0
908 ALA C unknown type. rad set to 1.9, chg 0
909 ALA O unknown type. rad set to 1.9, chg 0
910 ALA N unknown type. rad set to 1.9, chg 0
911 ALA H unknown type. rad set to 1.9, chg 0
914 ALA C unknown type. rad set to 1.9, chg 0
915 ALA O unknown type. rad set to 1.9, chg 0
916 GLY N unknown type. rad set to 1.9, chg 0
917 GLY H unknown type. rad set to 1.9, chg 0
919 GLY C unknown type. rad set to 1.9, chg 0
920 GLY O unknown type. rad set to 1.9, chg 0
921 PRO N unknown type. rad set to 1.9, chg 0
926 PRO C unknown type. rad set to 1.9, chg 0
927 PRO O unknown type. rad set to 1.9, chg 0
928 GLY N unknown type. rad set to 1.9, chg 0
929 GLY H unknown type. rad set to 1.9, chg 0
931 GLY C unknown type. rad set to 1.9, chg 0
932 GLY O unknown type. rad set to 1.9, chg 0
933 SER N unknown type. rad set to 1.9, chg 0
934 SER H unknown type. rad set to 1.9, chg 0
938 SER HG unknown type. rad set to 1.9, chg 0
939 SER C unknown type. rad set to 1.9, chg 0
940 SER O unknown type. rad set to 1.9, chg 0
941 GLY N unknown type. rad set to 1.9, chg 0
942 GLY H unknown type. rad set to 1.9, chg 0
944 GLY C unknown type. rad set to 1.9, chg 0
945 GLY O unknown type. rad set to 1.9, chg 0
946 LYS N unknown type. rad set to 1.9, chg 0
947 LYS H unknown type. rad set to 1.9, chg 0
954 LYS HZ1unknown type. rad set to 1.9, chg 0
955 LYS HZ2unknown type. rad set to 1.9, chg 0
956 LYS HZ3unknown type. rad set to 1.9, chg 0
957 LYS C unknown type. rad set to 1.9, chg 0
958 LYS O unknown type. rad set to 1.9, chg 0
959 LEU N unknown type. rad set to 1.9, chg 0
960 LEU H unknown type. rad set to 1.9, chg 0
966 LEU C unknown type. rad set to 1.9, chg 0
967 LEU O unknown type. rad set to 1.9, chg 0
968 VAL N unknown type. rad set to 1.9, chg 0
969 VAL H unknown type. rad set to 1.9, chg 0
974 VAL C unknown type. rad set to 1.9, chg 0
975 VAL O unknown type. rad set to 1.9, chg 0
976 VAL N unknown type. rad set to 1.9, chg 0
977 VAL H unknown type. rad set to 1.9, chg 0
982 VAL C unknown type. rad set to 1.9, chg 0
983 VAL O unknown type. rad set to 1.9, chg 0
984 ALA N unknown type. rad set to 1.9, chg 0
985 ALA H unknown type. rad set to 1.9, chg 0
988 ALA C unknown type. rad set to 1.9, chg 0
989 ALA O unknown type. rad set to 1.9, chg 0
990 GLY N unknown type. rad set to 1.9, chg 0
991 GLY H unknown type. rad set to 1.9, chg 0
993 GLY C unknown type. rad set to 1.9, chg 0
994 GLY O unknown type. rad set to 1.9, chg 0
995 ARG N unknown type. rad set to 1.9, chg 0
996 ARG H unknown type. rad set to 1.9, chg 0
1002 ARG HE unknown type. rad set to 1.9, chg 0
1005 ARG 1HH1unknown type. rad set to 1.9, chg 0
1006 ARG 2HH1unknown type. rad set to 1.9, chg 0
1008 ARG 1HH2unknown type. rad set to 1.9, chg 0
1009 ARG 2HH2unknown type. rad set to 1.9, chg 0
1010 ARG C unknown type. rad set to 1.9, chg 0
1011 ARG O unknown type. rad set to 1.9, chg 0
1012 THR N unknown type. rad set to 1.9, chg 0
1013 THR H unknown type. rad set to 1.9, chg 0
1017 THR HG1unknown type. rad set to 1.9, chg 0
1019 THR C unknown type. rad set to 1.9, chg 0
1020 THR O unknown type. rad set to 1.9, chg 0
1021 CYS N unknown type. rad set to 1.9, chg 0
1022 CYS H unknown type. rad set to 1.9, chg 0
1026 CYS C unknown type. rad set to 1.9, chg 0
1027 CYS O unknown type. rad set to 1.9, chg 0
1028 TYR N unknown type. rad set to 1.9, chg 0
1029 TYR H unknown type. rad set to 1.9, chg 0
1034 TYR HD1unknown type. rad set to 1.9, chg 0
1036 TYR HD2unknown type. rad set to 1.9, chg 0
1038 TYR HE1unknown type. rad set to 1.9, chg 0
1040 TYR HE2unknown type. rad set to 1.9, chg 0
1043 TYR HH unknown type. rad set to 1.9, chg 0
1044 TYR C unknown type. rad set to 1.9, chg 0
1045 TYR O unknown type. rad set to 1.9, chg 0
1046 GLY N unknown type. rad set to 1.9, chg 0
1047 GLY H unknown type. rad set to 1.9, chg 0
1049 GLY C unknown type. rad set to 1.9, chg 0
1050 GLY O unknown type. rad set to 1.9, chg 0
1051 PRO N unknown type. rad set to 1.9, chg 0
1056 PRO C unknown type. rad set to 1.9, chg 0
1057 PRO O unknown type. rad set to 1.9, chg 0
1058 ASN N unknown type. rad set to 1.9, chg 0
1059 ASN H unknown type. rad set to 1.9, chg 0
1065 ASN 1HD2unknown type. rad set to 1.9, chg 0
1066 ASN 2HD2unknown type. rad set to 1.9, chg 0
1067 ASN C unknown type. rad set to 1.9, chg 0
1068 ASN O unknown type. rad set to 1.9, chg 0
1069 TYR N unknown type. rad set to 1.9, chg 0
1070 TYR H unknown type. rad set to 1.9, chg 0
1075 TYR HD1unknown type. rad set to 1.9, chg 0
1077 TYR HD2unknown type. rad set to 1.9, chg 0
1079 TYR HE1unknown type. rad set to 1.9, chg 0
1081 TYR HE2unknown type. rad set to 1.9, chg 0
1084 TYR HH unknown type. rad set to 1.9, chg 0
1085 TYR C unknown type. rad set to 1.9, chg 0
1086 TYR O unknown type. rad set to 1.9, chg 0
1087 TRP N unknown type. rad set to 1.9, chg 0
1088 TRP H unknown type. rad set to 1.9, chg 0
1093 TRP HD1unknown type. rad set to 1.9, chg 0
1096 TRP HE1unknown type. rad set to 1.9, chg 0
1099 TRP HE3unknown type. rad set to 1.9, chg 0
1101 TRP HZ2unknown type. rad set to 1.9, chg 0
1103 TRP HZ3unknown type. rad set to 1.9, chg 0
1105 TRP HH2unknown type. rad set to 1.9, chg 0
1106 TRP C unknown type. rad set to 1.9, chg 0
1107 TRP O unknown type. rad set to 1.9, chg 0
1108 GLY N unknown type. rad set to 1.9, chg 0
1109 GLY H unknown type. rad set to 1.9, chg 0
1111 GLY C unknown type. rad set to 1.9, chg 0
1112 GLY O unknown type. rad set to 1.9, chg 0
1113 GLN N unknown type. rad set to 1.9, chg 0
1114 GLN H unknown type. rad set to 1.9, chg 0
1121 GLN 1HE2unknown type. rad set to 1.9, chg 0
1122 GLN 2HE2unknown type. rad set to 1.9, chg 0
1123 GLN C unknown type. rad set to 1.9, chg 0
1124 GLN O unknown type. rad set to 1.9, chg 0
1125 GLY N unknown type. rad set to 1.9, chg 0
1126 GLY H unknown type. rad set to 1.9, chg 0
1128 GLY C unknown type. rad set to 1.9, chg 0
1129 GLY O unknown type. rad set to 1.9, chg 0
1130 THR N unknown type. rad set to 1.9, chg 0
1131 THR H unknown type. rad set to 1.9, chg 0
1135 THR HG1unknown type. rad set to 1.9, chg 0
1137 THR C unknown type. rad set to 1.9, chg 0
1138 THR O unknown type. rad set to 1.9, chg 0
1139 GLN N unknown type. rad set to 1.9, chg 0
1140 GLN H unknown type. rad set to 1.9, chg 0
1147 GLN 1HE2unknown type. rad set to 1.9, chg 0
1148 GLN 2HE2unknown type. rad set to 1.9, chg 0
1149 GLN C unknown type. rad set to 1.9, chg 0
1150 GLN O unknown type. rad set to 1.9, chg 0
1151 VAL N unknown type. rad set to 1.9, chg 0
1152 VAL H unknown type. rad set to 1.9, chg 0
1157 VAL C unknown type. rad set to 1.9, chg 0
1158 VAL O unknown type. rad set to 1.9, chg 0
1159 THR N unknown type. rad set to 1.9, chg 0
1160 THR H unknown type. rad set to 1.9, chg 0
1164 THR HG1unknown type. rad set to 1.9, chg 0
1166 THR C unknown type. rad set to 1.9, chg 0
1167 THR O unknown type. rad set to 1.9, chg 0
1168 VAL N unknown type. rad set to 1.9, chg 0
1169 VAL H unknown type. rad set to 1.9, chg 0
1174 VAL C unknown type. rad set to 1.9, chg 0
1175 VAL O1 unknown type. rad set to 1.9, chg 0
1176 VAL O2 unknown type. rad set to 1.9, chg 0
Чего-то много атомов неизвестного типа для этой программы mark_sur. Странное поведение.
Теперь подготовим файлы для zdock: удалим строчки MODEL, TER, ENDMDL.
In [26]:
!grep -v $'^MODEL' amylase_hm.pdb | grep -v $'^TER' | grep -v $'^ENDMDL' > amylase_hmc.pdb
In [27]:
!grep -v $'^MODEL' camelid_hm.pdb | grep -v $'^TER' | grep -v $'^ENDMDL' > camelid_hmc.pdb
In [28]:
!ls
#amylase_h.pdb.1# amylase_h.pdb camelid_h.pdb task10.ipynb #amylase_topol.top.1# amylase_hm.pdb camelid_hm.pdb uniCHARMM #posre.itp.1# amylase_hmc.pdb camelid_hmc.pdb #posre.itp.2# amylase_topol.top camelid_topol.top amylase.pdb camelid.pdb posre.itp
Докинг¶
Запустим zdock.
In [90]:
!zdock -R camelid_hmc.pdb -L amylase_hmc.pdb
ZDOCK has successfully completed and zdock.out has been created.
Ура, всё сработало!
In [91]:
!head zdock.out
128 1.2 1 -2.617994 0.419640 2.974122 0.000000 0.000000 0.000000 amylase_hmc.pdb 78.264 78.684 4.322 camelid_hmc.pdb 27.065 -10.816 -16.094 1.308997 0.619654 -2.216909 8 25 16 1040.711 1.832596 0.640596 -2.797608 7 26 13 1016.051 0.000000 0.080730 -2.622036 109 20 6 984.293 2.879793 0.864993 2.278281 121 21 102 941.335 -2.356194 1.128190 -2.288622 9 24 10 919.594
Предварительный анализ докинга¶
Проанализируем результаты с помощью zrank.
Сначала удалим строку 3, потому что она не нравится zrank.
In [92]:
%%bash
head -n2 zdock.out > zdock.out.cp
tail -n +4 zdock.out >> zdock.out.cp
Запустим zrank.
In [93]:
!zrank zdock.out.cp 1 2000
Посмотрим на топ-10 комплексов.
In [94]:
!sort -n -k2 zdock.out.cp.zr.out | head
595 -29.9713 1043 -17.8081 455 -17.2023 1943 -16.6896 474 -15.7477 883 -15.6279 737 -13.1192 1011 -11.1601 289 -10.8844 1042 -10.808
Самым лучшим оказался комплекс 595.
Вытащим pdb-структуру комплекса.
In [73]:
%%bash
ln -s /home/preps/golovin/progs/bin/create_lig
create.pl создаёт все структуры из файла, что непозволительно для нашей квоты. Перепишем create.pl на питоне, причём так, чтобы он вытаскивал только один комплекс по заданному номеру.
In [73]:
def get_lig(zdock_outfile, pred_index):
"""
Extracts specific complex in pdb format from zdock output.
Requires create_lig to be in the same directory.
Args:
zdock_outfile (str): path to zdock output file.
pred_index (int): number of the complex to extract.
Returns:
None
Raises:
ValueError in case pred_index is out of range of predicted
complexes.
Examples:
get_lig('zdock.out', 595)
"""
# get all lines of zdock_out file
with open(zdock_outfile, 'r') as infile:
zdout_lines = infile.readlines()
# parse the header of the zdock output file
n, spacing, switch_num = zdout_lines[0].strip().split()
line_num = 1
rec_rand1, rec_rand2, rec_rand3 = 0.0, 0.0, 0.0
if switch_num != '':
rec_rand1, rec_rand2, rec_rand3 = zdout_lines[line_num].strip().split()
line_num += 1
lig_rand1, lig_rand2, lig_rand3 = zdout_lines[line_num].strip().split()
line_num += 1
rec, r1, r2, r3 = zdout_lines[line_num].strip().split()
line_num += 1
lig, l1, l2, l3 = zdout_lines[line_num].strip().split()
line_num += 1
if switch_num == '1':
temp_name = rec
rec = lig
lig = temp_name
# generate the prediction
line_num += pred_index - 1
try:
angl_x, angl_y, angl_z, tran_x, tran_y, tran_z, score = zdout_lines[line_num].strip().split()
except IndexError:
raise ValueError(f'provided pred_index value {pred_index} is out of range.')
newligfile = zdock_outfile + "." + str(pred_index)
create_cmd = f"./create_lig {newligfile} {lig} {lig_rand1} {lig_rand2} {lig_rand3} {r1} {r2} {r3} {l1} {l2} {l3} {angl_x} {angl_y} {angl_z} {tran_x} {tran_y} {tran_z} {n} {spacing}"
if switch_num != '':
create_cmd = f"./create_lig {newligfile} {lig} {switch_num} {rec_rand1} {rec_rand2} {rec_rand3} {lig_rand1} {lig_rand2} {lig_rand3} {r1} {r2} {r3} {l1} {l2} {l3} {angl_x} {angl_y} {angl_z} {tran_x} {tran_y} {tran_z} {n} {spacing}"
run(create_cmd, shell=True)
run(f'cat {rec} {newligfile} > complex.{pred_index}.pdb', shell=True)
run(f'rm {newligfile}', shell=True)
In [111]:
get_lig('zdock.out', 595)
Визуальный анализ докинга¶
Всё скачали, выровняли обе структуры с помощью super, получили RMSD = 0.621. Амилазы выровнялись хорошо, а вот VHH плохо.
In [104]:
display(HTML('Complex13: green — amylase, blue — V<sub>H</sub>H.<br/>1KXT: salmon — amylase, yellow — V<sub>H</sub>H.'))
display(Image('complex_595_1kxt_front.png'))
display(HTML('Front view.'))
display(Image('complex_595_1kxt_side.png'))
display(HTML('Side view.'))
Complex13: green — amylase, blue — VHH.
1KXT: salmon — amylase, yellow — VHH.
1KXT: salmon — amylase, yellow — VHH.
Front view.
Side view.
Амилазы хорошо выровнялись, а вот VHH как-то плохо: повернулись, что ли. При этом эпитоп один.
Посмотрим на поверхности контакта.
In [103]:
display(Image('complex_595_interface.png'))
display(HTML('Complex595.'))
display(Image('1kxt_interface.png'))
display(HTML('1KXT.'))
Complex595.
1KXT.
У обоих комплексов высокое совпадение поверхностей в области контакта. Можно сказать, что у 1KXT площадь контакта больше (на глаз).
Поиск близкого по RMSD комплекса¶
Теперь поищем наиболее близкую к нативной структуру по RMSD.
Сначала мы в PyMol у 1KXT удалили гетероатомы, теперь добавим водороды (иначе g_rms ругается на несовпадающее число атомов, кидает segmentation fault).
In [53]:
!pdb2gmx -f 1kxt.pdb -o 1kxt_h.pdb -p 1kxt_topol.top -ignh -ff gromos53a6 -water spc
:-) G R O M A C S (-:
GRowing Old MAkes el Chrono Sweat
:-) VERSION 4.5.5 (-:
Written by Emile Apol, Rossen Apostolov, Herman J.C. Berendsen,
Aldert van Buuren, Pär Bjelkmar, Rudi van Drunen, Anton Feenstra,
Gerrit Groenhof, Peter Kasson, Per Larsson, Pieter Meulenhoff,
Teemu Murtola, Szilard Pall, Sander Pronk, Roland Schulz,
Michael Shirts, Alfons Sijbers, Peter Tieleman,
Berk Hess, David van der Spoel, and Erik Lindahl.
Copyright (c) 1991-2000, University of Groningen, The Netherlands.
Copyright (c) 2001-2010, The GROMACS development team at
Uppsala University & The Royal Institute of Technology, Sweden.
check out http://www.gromacs.org for more information.
This program is free software; you can redistribute it and/or
modify it under the terms of the GNU General Public License
as published by the Free Software Foundation; either version 2
of the License, or (at your option) any later version.
:-) pdb2gmx (-:
Option Filename Type Description
------------------------------------------------------------
-f 1kxt.pdb Input Structure file: gro g96 pdb tpr etc.
-o 1kxt_h.pdb Output Structure file: gro g96 pdb etc.
-p 1kxt_topol.top Output Topology file
-i posre.itp Output Include file for topology
-n clean.ndx Output, Opt. Index file
-q clean.pdb Output, Opt. Structure file: gro g96 pdb etc.
Option Type Value Description
------------------------------------------------------
-[no]h bool no Print help info and quit
-[no]version bool no Print version info and quit
-nice int 0 Set the nicelevel
-chainsep enum id_or_ter Condition in PDB files when a new chain should
be started (adding termini): id_or_ter,
id_and_ter, ter, id or interactive
-merge enum no Merge multiple chains into a single
[moleculetype]: no, all or interactive
-ff string gromos53a6 Force field, interactive by default. Use -h
for information.
-water enum spc Water model to use: select, none, spc, spce,
tip3p, tip4p or tip5p
-[no]inter bool no Set the next 8 options to interactive
-[no]ss bool no Interactive SS bridge selection
-[no]ter bool no Interactive termini selection, instead of charged
(default)
-[no]lys bool no Interactive lysine selection, instead of charged
-[no]arg bool no Interactive arginine selection, instead of charged
-[no]asp bool no Interactive aspartic acid selection, instead of
charged
-[no]glu bool no Interactive glutamic acid selection, instead of
charged
-[no]gln bool no Interactive glutamine selection, instead of
neutral
-[no]his bool no Interactive histidine selection, instead of
checking H-bonds
-angle real 135 Minimum hydrogen-donor-acceptor angle for a
H-bond (degrees)
-dist real 0.3 Maximum donor-acceptor distance for a H-bond (nm)
-[no]una bool no Select aromatic rings with united CH atoms on
phenylalanine, tryptophane and tyrosine
-[no]ignh bool yes Ignore hydrogen atoms that are in the coordinate
file
-[no]missing bool no Continue when atoms are missing, dangerous
-[no]v bool no Be slightly more verbose in messages
-posrefc real 1000 Force constant for position restraints
-vsite enum none Convert atoms to virtual sites: none, hydrogens
or aromatics
-[no]heavyh bool no Make hydrogen atoms heavy
-[no]deuterate bool no Change the mass of hydrogens to 2 amu
-[no]chargegrp bool yes Use charge groups in the .rtp file
-[no]cmap bool yes Use cmap torsions (if enabled in the .rtp file)
-[no]renum bool no Renumber the residues consecutively in the output
-[no]rtpres bool no Use .rtp entry names as residue names
Using the Gromos53a6 force field in directory gromos53a6.ff
Opening force field file /usr/share/gromacs/top/gromos53a6.ff/aminoacids.r2b
Reading 1kxt.pdb...
Read 4813 atoms
Analyzing pdb file
Splitting chemical chains based on TER records or chain id changing.
There are 2 chains and 0 blocks of water and 111 residues with 4813 atoms
chain #res #atoms
1 'A' 496 3910
2 'B' 123 903
All occupancies are one
Opening force field file /usr/share/gromacs/top/gromos53a6.ff/atomtypes.atp
Atomtype 1
Reading residue database... (gromos53a6)
Opening force field file /usr/share/gromacs/top/gromos53a6.ff/aminoacids.rtp
Using default: not generating all possible dihedrals
Using default: excluding 3 bonded neighbors
Using default: generating 1,4 H--H interactions
Using default: removing impropers on same bond as a proper
Residue 108
Sorting it all out...
Opening force field file /usr/share/gromacs/top/gromos53a6.ff/aminoacids.hdb
Opening force field file /usr/share/gromacs/top/gromos53a6.ff/aminoacids.n.tdb
Opening force field file /usr/share/gromacs/top/gromos53a6.ff/aminoacids.c.tdb
Back Off! I just backed up 1kxt_topol.top to ./#1kxt_topol.top.2#
Processing chain 1 'A' (3910 atoms, 496 residues)
Analysing hydrogen-bonding network for automated assignment of histidine
protonation. 764 donors and 729 acceptors were found.
There are 1132 hydrogen bonds
Will use HISE for residue 15
Will use HISE for residue 101
Will use HISE for residue 201
Will use HISE for residue 215
Will use HISE for residue 299
Will use HISE for residue 305
Will use HISE for residue 331
Will use HISE for residue 386
Will use HISE for residue 491
Identified residue GLN1 as a starting terminus.
Identified residue LEU496 as a ending terminus.
8 out of 8 lines of specbond.dat converted successfully
Special Atom Distance matrix:
HIS15 CYS28 CYS70 MET82 CYS86 HIS101 MET102
NE2117 SG235 SG578 SD677 SG709 NE2827 SD834
CYS28 SG235 1.478
CYS70 SG578 2.002 2.093
MET82 SD677 1.280 0.647 1.453
CYS86 SG709 1.526 0.204 1.956 0.532
HIS101 NE2827 1.421 2.594 1.947 2.148 2.547
MET102 SD834 1.963 2.740 1.502 2.179 2.632 0.880
CYS103 SG841 2.108 3.049 1.578 2.462 2.962 1.040 0.708
CYS115 SG905 2.158 2.279 0.205 1.638 2.136 1.979 1.452
CYS119 SG933 2.363 3.124 1.374 2.501 3.017 1.441 0.884
CYS141 SG1106 2.849 4.075 3.207 3.641 4.024 1.511 1.775
CYS160 SG1252 2.721 3.960 3.197 3.549 3.916 1.422 1.771
MET178 SD1394 2.529 2.858 1.707 2.335 2.703 1.708 0.965
HIS201 NE21573 1.797 3.117 2.766 2.784 3.104 0.823 1.593
MET202 SD1580 1.762 2.691 2.334 2.331 2.627 0.810 1.124
HIS215 NE21686 2.653 2.454 2.319 2.181 2.294 2.404 2.022
MET274 SD2154 2.604 3.192 4.585 3.499 3.362 3.595 4.373
MET287 SD2265 1.824 2.639 3.472 2.683 2.689 2.077 2.742
HIS299 NE22362 0.467 1.922 2.105 1.660 1.952 1.064 1.754
HIS305 NE22412 1.566 3.006 2.842 2.738 3.060 1.601 2.367
MET328 SD2584 1.422 2.024 3.364 2.263 2.162 2.479 3.161
HIS331 NE22608 2.482 2.915 4.382 3.238 3.049 3.313 4.013
MET339 SD2674 0.488 1.622 2.426 1.585 1.725 1.796 2.420
CYS378 SG2982 1.537 1.341 2.543 1.519 1.494 2.878 3.240
CYS384 SG3029 1.343 1.301 2.472 1.448 1.453 2.696 3.089
HIS386 NE23048 1.263 0.939 2.493 1.247 1.120 2.657 3.037
MET394 SD3127 2.221 2.201 3.984 2.669 2.388 3.496 4.100
CYS450 SG3576 3.279 2.727 4.711 3.319 2.918 4.654 5.148
CYS462 SG3657 3.429 2.911 4.876 3.495 3.103 4.807 5.315
HIS491 NE23872 2.613 2.163 4.153 2.739 2.346 3.920 4.422
CYS103 CYS115 CYS119 CYS141 CYS160 MET178 HIS201
SG841 SG905 SG933 SG1106 SG1252 SD1394 NE21573
CYS115 SG905 1.519
CYS119 SG933 0.454 1.269
CYS141 SG1106 1.756 3.168 2.134
CYS160 SG1252 1.792 3.169 2.190 0.204
MET178 SD1394 1.591 1.617 1.551 2.399 2.401
HIS201 NE21573 1.688 2.801 2.133 1.165 0.996 2.325
MET202 SD1580 1.623 2.353 1.957 1.560 1.439 1.509 0.987
HIS215 NE21686 2.708 2.318 2.731 3.281 3.216 1.322 2.892
MET274 SD2154 4.495 4.753 4.842 4.468 4.282 4.906 3.349
MET287 SD2265 3.111 3.577 3.479 2.785 2.590 3.077 1.776
HIS299 NE22362 1.852 2.231 2.174 2.418 2.287 2.436 1.353
HIS305 NE22412 2.108 2.938 2.479 2.355 2.250 3.264 1.510
MET328 SD2584 3.392 3.525 3.707 3.581 3.402 3.602 2.423
HIS331 NE22608 4.307 4.532 4.652 4.149 3.951 4.363 3.060
MET339 SD2674 2.509 2.592 2.782 3.127 2.986 3.012 2.017
CYS378 SG2982 3.275 2.746 3.390 4.325 4.211 3.690 3.297
CYS384 SG3029 3.129 2.673 3.263 4.136 4.019 3.560 3.099
HIS386 NE23048 3.184 2.693 3.329 4.111 3.983 3.412 3.047
MET394 SD3127 4.320 4.170 4.582 4.685 4.510 4.464 3.523
CYS450 SG3576 5.366 4.910 5.557 5.950 5.783 5.417 4.795
CYS462 SG3657 5.518 5.076 5.712 6.092 5.925 5.601 4.934
HIS491 NE23872 4.700 4.342 4.916 5.180 5.009 4.664 4.034
MET202 HIS215 MET274 MET287 HIS299 HIS305 MET328
SD1580 NE21686 SD2154 SD2265 NE22362 NE22412 SD2584
HIS215 NE21686 1.920
MET274 SD2154 3.679 4.669
MET287 SD2265 1.742 2.823 2.236
HIS299 NE22362 1.485 2.719 2.677 1.706
HIS305 NE22412 2.232 3.831 2.826 2.405 1.226
MET328 SD2584 2.500 3.334 1.352 1.295 1.563 2.230
HIS331 NE22608 3.145 3.914 1.157 1.474 2.552 3.078 1.099
MET339 SD2674 2.135 3.077 2.174 1.826 0.735 1.507 1.119
CYS378 SG2982 3.264 3.630 2.749 3.028 1.946 2.543 1.997
CYS384 SG3029 3.081 3.518 2.633 2.843 1.748 2.363 1.834
HIS386 NE23048 2.920 3.214 2.525 2.574 1.713 2.529 1.590
MET394 SD3127 3.541 4.021 1.280 2.301 2.501 3.104 1.116
CYS450 SG3576 4.722 4.836 2.351 3.587 3.646 4.260 2.438
CYS462 SG3657 4.888 5.034 2.384 3.731 3.788 4.358 2.569
HIS491 NE23872 3.908 4.058 1.925 2.739 2.960 3.699 1.678
HIS331 MET339 CYS378 CYS384 HIS386 MET394 CYS450
NE22608 SD2674 SG2982 SG3029 NE23048 SD3127 SG3576
MET339 SD2674 2.209
CYS378 SG2982 2.990 1.362
CYS384 SG3029 2.853 1.158 0.204
HIS386 NE23048 2.572 1.119 0.564 0.478
MET394 SD3127 1.367 1.859 1.972 1.903 1.646
CYS450 SG3576 2.551 2.952 2.428 2.475 2.266 1.346
CYS462 SG3657 2.651 3.086 2.548 2.600 2.417 1.465 0.203
HIS491 NE23872 1.823 2.327 2.142 2.125 1.800 0.707 0.887
CYS462
SG3657
HIS491 NE23872 1.062
Linking CYS-28 SG-235 and CYS-86 SG-709...
Linking CYS-70 SG-578 and CYS-115 SG-905...
Linking CYS-141 SG-1106 and CYS-160 SG-1252...
Linking CYS-378 SG-2982 and CYS-384 SG-3029...
Linking CYS-450 SG-3576 and CYS-462 SG-3657...
Start terminus GLN-1: NH3+
End terminus LEU-496: COO-
Checking for duplicate atoms....
Now there are 496 residues with 5104 atoms
Chain time...
Back Off! I just backed up 1kxt_topol_Protein_chain_A.itp to ./#1kxt_topol_Protein_chain_A.itp.2#
Making bonds...
Number of bonds was 5224, now 5219
Generating angles, dihedrals and pairs...
Before cleaning: 8131 pairs
Before cleaning: 10172 dihedrals
Making cmap torsions...There are 2635 dihedrals, 2791 impropers, 7676 angles
8131 pairs, 5219 bonds and 0 virtual sites
Total mass 55391.156 a.m.u.
Total charge -5.000 e
Writing topology
Back Off! I just backed up posre_Protein_chain_A.itp to ./#posre_Protein_chain_A.itp.2#
Processing chain 2 'B' (903 atoms, 123 residues)
Identified residue GLN1 as a starting terminus.
Identified residue VAL111 as a ending terminus.
8 out of 8 lines of specbond.dat converted successfully
Special Atom Distance matrix:
CYS22 MET34 CYS45 MET82 CYS92
SG143 SD215 SG306 SD588 SG693
MET34 SD215 0.667
CYS45 SG306 1.465 1.705
MET82 SD588 1.290 1.645 1.477
CYS92 SG693 0.204 0.644 1.283 1.231
CYS100 SG792 1.473 1.646 0.204 1.609 1.284
Linking CYS-22 SG-143 and CYS-92 SG-693...
Linking CYS-45 SG-306 and CYS-100 SG-792...
Start terminus GLN-1: NH3+
End terminus VAL-111: COO-
Checking for duplicate atoms....
Now there are 123 residues with 1176 atoms
Chain time...
Back Off! I just backed up 1kxt_topol_Protein_chain_B.itp to ./#1kxt_topol_Protein_chain_B.itp.2#
Making bonds...
Warning: Long Bond (201-203 = 0.338522 nm)
Number of bonds was 1202, now 1197
Generating angles, dihedrals and pairs...
Before cleaning: 1935 pairs
Before cleaning: 2304 dihedrals
Making cmap torsions...There are 628 dihedrals, 603 impropers, 1748 angles
1935 pairs, 1197 bonds and 0 virtual sites
Total mass 12878.351 a.m.u.
Total charge 2.000 e
Writing topology
Back Off! I just backed up posre_Protein_chain_B.itp to ./#posre_Protein_chain_B.itp.2#
Including chain 1 in system: 5104 atoms 496 residues
Including chain 2 in system: 1176 atoms 123 residues
Now there are 6280 atoms and 619 residues
Total mass in system 68269.507 a.m.u.
Total charge in system -3.000 e
Writing coordinate file...
Back Off! I just backed up 1kxt_h.pdb to ./#1kxt_h.pdb.2#
--------- PLEASE NOTE ------------
You have successfully generated a topology from: 1kxt.pdb.
The Gromos53a6 force field and the spc water model are used.
--------- ETON ESAELP ------------
gcq#132: "Shit Happens" (Pulp Fiction)
Запустим оценку RMSD для каждого комплекса.
In [76]:
complex_rmsd = dict()
for i in range(1, 2001):
get_lig('zdock.out', i)
run(f'export GMX_MAXBACKUP=-1; echo -e "0\n0" | g_rms -f 1kxt_h.pdb -s complex.{i}.pdb -what rmsd', shell=True)
run(f'rm complex.{i}.pdb', shell=True)
with open('rmsd.xvg') as infile:
lines = infile.readlines()
complex_rmsd[i] = float(lines[-1].strip().split()[1])
In [84]:
plt.plot(list(complex_rmsd.values()), '.', alpha=.3)
plt.show()
Величины RMSD разнородны.
In [85]:
complex_min = min(complex_rmsd.keys(), key=lambda k: complex_rmsd[k])
In [88]:
complex_min, complex_rmsd[complex_min]
Out[88]:
(16, 2.5583346)
Наименьшее RMSD у комплекса 16.
In [90]:
complex_rmsd[595]
Out[90]:
2.8223081
У комплекса 595 RMSD действительно больше. Посмотрим на энергии комплексов согласно zdock.
In [100]:
!sort -n -k2 zdock.out.cp.zr.out | grep -e "^595"; sort -n -k2 zdock.out.cp.zr.out | grep -e "^16 "
595 -29.9713 16 0
У комплекса 16 энергия большая. Скачаем комплекс 16 и посмотрим, что с ним там.
In [105]:
get_lig('zdock.out', 16)
In [106]:
display(Image('complex_16_1kxt_front.png'))
Вообще никакое несовпадение антител.
Причиной такого RMSD может быть то, что мы как-то криво поставили водороды в 1KXT. В любом случае, результат получился очень странным. Я не нашёл способа, как быстро в командной строке удалять водороды из моделей комплексов, чтобы сравнивать не дополненные водородами 1KXT и комплексы.
Давайте сравнивать не все атомы, а только Cα (это валидно, так как молекулы для комплекса взяты из 1KXT, поэтому положение остатков и других атомов цепи неизменно относительно Cα). Наверное, это поможет нам избежать гипотетических проблем из-за водородов.
In [128]:
complex_rmsd = dict()
for i in range(1, 2001):
get_lig('zdock.out', i)
run(f'export GMX_MAXBACKUP=-1; echo -e "3\n3" | g_rms -f 1kxt_h.pdb -s complex.{i}.pdb -what rmsd', shell=True)
run(f'rm complex.{i}.pdb', shell=True)
with open('rmsd.xvg') as infile:
lines = infile.readlines()
complex_rmsd[i] = float(lines[-1].strip().split()[1])
In [129]:
plt.plot(list(complex_rmsd.values()), '.', alpha=.3)
plt.show()
Аналогичная ситуация.
In [131]:
complex_min = min(complex_rmsd.keys(), key=lambda k: complex_rmsd[k])
In [134]:
complex_min, complex_rmsd[complex_min]
Out[134]:
(16, 2.5270689)
Опять минимум RMSD у комплекса 16! Мистика какая-то. Ладно, оставим так. Вполне возможно, что проблема в нумерации атомов: в одном комплексе начинается с амилазы, в другом — с антитела. Поэтому RMSD искажён. С другой стороны, нумерация цепей совпадает и там, и там, так что всё это странно.