Макромолекулярный докинг¶
Скачаем необходимые файлы для работы.
In [1]:
! wget https://kodomo.fbb.msu.ru/~golovin/zdock/amylase.pdb
! wget https://kodomo.fbb.msu.ru/~golovin/zdock/camelid.pdb
! wget https://kodomo.fbb.msu.ru/~golovin/zdock/uniCHARMM
--2021-10-25 18:21:04-- https://kodomo.fbb.msu.ru/~golovin/zdock/amylase.pdb Resolving kodomo.fbb.msu.ru (kodomo.fbb.msu.ru)... 93.180.63.127 Connecting to kodomo.fbb.msu.ru (kodomo.fbb.msu.ru)|93.180.63.127|:443... connected. HTTP request sent, awaiting response... 200 OK Length: 387504 (378K) [chemical/x-pdb] Saving to: ‘amylase.pdb’ amylase.pdb 100%[===================>] 378.42K 2.08MB/s in 0.2s 2021-10-25 18:21:05 (2.08 MB/s) - ‘amylase.pdb’ saved [387504/387504] --2021-10-25 18:21:05-- https://kodomo.fbb.msu.ru/~golovin/zdock/camelid.pdb Resolving kodomo.fbb.msu.ru (kodomo.fbb.msu.ru)... 93.180.63.127 Connecting to kodomo.fbb.msu.ru (kodomo.fbb.msu.ru)|93.180.63.127|:443... connected. HTTP request sent, awaiting response... 200 OK Length: 73224 (72K) [chemical/x-pdb] Saving to: ‘camelid.pdb’ camelid.pdb 100%[===================>] 71.51K --.-KB/s in 0.09s 2021-10-25 18:21:05 (818 KB/s) - ‘camelid.pdb’ saved [73224/73224] --2021-10-25 18:21:06-- https://kodomo.fbb.msu.ru/~golovin/zdock/uniCHARMM Resolving kodomo.fbb.msu.ru (kodomo.fbb.msu.ru)... 93.180.63.127 Connecting to kodomo.fbb.msu.ru (kodomo.fbb.msu.ru)|93.180.63.127|:443... connected. HTTP request sent, awaiting response... 200 OK Length: 17376 (17K) Saving to: ‘uniCHARMM’ uniCHARMM 100%[===================>] 16.97K --.-KB/s in 0.04s 2021-10-25 18:21:06 (391 KB/s) - ‘uniCHARMM’ saved [17376/17376]
In [2]:
! gmx pdb2gmx -f amylase.pdb -o amylase_h.pdb -ignh -ff gromos53a6 -water spc
:-) GROMACS - gmx pdb2gmx, 2020.1-Ubuntu-2020.1-1 (-:
GROMACS is written by:
Emile Apol Rossen Apostolov Paul Bauer Herman J.C. Berendsen
Par Bjelkmar Christian Blau Viacheslav Bolnykh Kevin Boyd
Aldert van Buuren Rudi van Drunen Anton Feenstra Alan Gray
Gerrit Groenhof Anca Hamuraru Vincent Hindriksen M. Eric Irrgang
Aleksei Iupinov Christoph Junghans Joe Jordan Dimitrios Karkoulis
Peter Kasson Jiri Kraus Carsten Kutzner Per Larsson
Justin A. Lemkul Viveca Lindahl Magnus Lundborg Erik Marklund
Pascal Merz Pieter Meulenhoff Teemu Murtola Szilard Pall
Sander Pronk Roland Schulz Michael Shirts Alexey Shvetsov
Alfons Sijbers Peter Tieleman Jon Vincent Teemu Virolainen
Christian Wennberg Maarten Wolf Artem Zhmurov
and the project leaders:
Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel
Copyright (c) 1991-2000, University of Groningen, The Netherlands.
Copyright (c) 2001-2019, The GROMACS development team at
Uppsala University, Stockholm University and
the Royal Institute of Technology, Sweden.
check out http://www.gromacs.org for more information.
GROMACS is free software; you can redistribute it and/or modify it
under the terms of the GNU Lesser General Public License
as published by the Free Software Foundation; either version 2.1
of the License, or (at your option) any later version.
GROMACS: gmx pdb2gmx, version 2020.1-Ubuntu-2020.1-1
Executable: /usr/bin/gmx
Data prefix: /usr
Working dir: /home/marinakan/pr10
Command line:
gmx pdb2gmx -f amylase.pdb -o amylase_h.pdb -ignh -ff gromos53a6 -water spc
Using the Gromos53a6 force field in directory gromos53a6.ff
going to rename gromos53a6.ff/aminoacids.r2b
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 495 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
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 proper dihedrals found on the same bond as a proper dihedral
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 '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....
Generating any missing hydrogen atoms and/or adding termini.
Now there are 495 residues with 5087 atoms
Making bonds...
Number of bonds was 5207, now 5202
Generating angles, dihedrals and pairs...
WARNING: WARNING: Residue 1 named TYR of a molecule in the input file was mapped
to an entry in the topology database, but the atom H used in
an interaction of type angle in that entry is not found in the
input file. Perhaps your atom and/or residue naming needs to be
fixed.
WARNING: WARNING: Residue 495 named LEU of a molecule in the input file was mapped
to an entry in the topology database, but the atom O used in
an interaction of type angle in that entry is not found in the
input file. Perhaps your atom and/or residue naming needs to be
fixed.
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
Writing coordinate file...
--------- PLEASE NOTE ------------
You have successfully generated a topology from: amylase.pdb.
The Gromos53a6 force field and the spc water model are used.
--------- ETON ESAELP ------------
GROMACS reminds you: "If you're doing I/O, you're doing it wrong!" (Cannada "Drew" Lewis)
In [4]:
! gmx pdb2gmx -f camelid.pdb -o camelid_h.pdb -ignh -ff gromos53a6 -water spc
! mark_sur amylase_h.pdb amylase_ms.pdb
! mark_sur camelid_h.pdb camelid_ms.pdb
:-) GROMACS - gmx pdb2gmx, 2020.1-Ubuntu-2020.1-1 (-:
GROMACS is written by:
Emile Apol Rossen Apostolov Paul Bauer Herman J.C. Berendsen
Par Bjelkmar Christian Blau Viacheslav Bolnykh Kevin Boyd
Aldert van Buuren Rudi van Drunen Anton Feenstra Alan Gray
Gerrit Groenhof Anca Hamuraru Vincent Hindriksen M. Eric Irrgang
Aleksei Iupinov Christoph Junghans Joe Jordan Dimitrios Karkoulis
Peter Kasson Jiri Kraus Carsten Kutzner Per Larsson
Justin A. Lemkul Viveca Lindahl Magnus Lundborg Erik Marklund
Pascal Merz Pieter Meulenhoff Teemu Murtola Szilard Pall
Sander Pronk Roland Schulz Michael Shirts Alexey Shvetsov
Alfons Sijbers Peter Tieleman Jon Vincent Teemu Virolainen
Christian Wennberg Maarten Wolf Artem Zhmurov
and the project leaders:
Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel
Copyright (c) 1991-2000, University of Groningen, The Netherlands.
Copyright (c) 2001-2019, The GROMACS development team at
Uppsala University, Stockholm University and
the Royal Institute of Technology, Sweden.
check out http://www.gromacs.org for more information.
GROMACS is free software; you can redistribute it and/or modify it
under the terms of the GNU Lesser General Public License
as published by the Free Software Foundation; either version 2.1
of the License, or (at your option) any later version.
GROMACS: gmx pdb2gmx, version 2020.1-Ubuntu-2020.1-1
Executable: /usr/bin/gmx
Data prefix: /usr
Working dir: /home/marinakan/pr10
Command line:
gmx pdb2gmx -f camelid.pdb -o camelid_h.pdb -ignh -ff gromos53a6 -water spc
Using the Gromos53a6 force field in directory gromos53a6.ff
going to rename gromos53a6.ff/aminoacids.r2b
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 123 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
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 proper dihedrals found on the same bond as a proper dihedral
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 topol.top to ./#topol.top.2#
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....
Generating any missing hydrogen atoms and/or adding termini.
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...
WARNING: WARNING: Residue 1 named GLN of a molecule in the input file was mapped
to an entry in the topology database, but the atom H used in
an interaction of type angle in that entry is not found in the
input file. Perhaps your atom and/or residue naming needs to be
fixed.
WARNING: WARNING: Residue 123 named VAL of a molecule in the input file was mapped
to an entry in the topology database, but the atom O used in
an interaction of type angle in that entry is not found in the
input file. Perhaps your atom and/or residue naming needs to be
fixed.
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...
Back Off! I just backed up camelid_h.pdb to ./#camelid_h.pdb.1#
--------- PLEASE NOTE ------------
You have successfully generated a topology from: camelid.pdb.
The Gromos53a6 force field and the spc water model are used.
--------- ETON ESAELP ------------
GROMACS reminds you: "As an adolescent I aspired to lasting fame, I craved factual certainty, and I thirsted for a meaningful vision of human life -- so I became a scientist. This is like becoming an archbishop so you can meet girls." (Matt Cartmill)
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
22 ALA H 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
47 THR H unknown type. rad set to 1.9, chg 0
51 THR HG1unknown 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
68 SER H unknown type. rad set to 1.9, chg 0
72 SER HG unknown type. rad set to 1.9, chg 0
76 GLY H 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
98 THR H unknown type. rad set to 1.9, chg 0
102 THR HG1unknown 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
115 ILE H unknown type. rad set to 1.9, chg 0
120 ILE CD unknown type. rad set to 1.9, chg 0
124 VAL H 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
146 LEU H 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
172 GLU H 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
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
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
241 VAL H unknown type. rad set to 1.9, chg 0
249 ASP H 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
267 ALA H unknown type. rad set to 1.9, chg 0
273 LEU H unknown type. rad set to 1.9, chg 0
282 GLU H unknown type. rad set to 1.9, chg 0
292 CYS H unknown type. rad set to 1.9, chg 0
299 GLU H 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
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
344 LEU H unknown type. rad set to 1.9, chg 0
353 GLY H 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
378 GLY H 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
400 GLY H unknown type. rad set to 1.9, chg 0
405 GLY H unknown type. rad set to 1.9, chg 0
410 VAL H 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
430 VAL H 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
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
471 GLU H 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
492 VAL H unknown type. rad set to 1.9, chg 0
500 VAL H unknown type. rad set to 1.9, chg 0
508 VAL H 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
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
543 SER H unknown type. rad set to 1.9, chg 0
547 SER HG 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
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
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
617 GLU H 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
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
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
681 VAL H 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
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
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
728 LEU H unknown type. rad set to 1.9, chg 0
737 CYS H 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
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
770 SER H unknown type. rad set to 1.9, chg 0
774 SER HG unknown type. rad set to 1.9, chg 0
778 GLY H 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
794 GLU H 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
815 GLU H 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
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
859 ASP H unknown type. rad set to 1.9, chg 0
868 MET H unknown type. rad set to 1.9, chg 0
877 VAL H 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
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
911 CYS H 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
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
940 VAL H unknown type. rad set to 1.9, chg 0
948 GLY H unknown type. rad set to 1.9, chg 0
953 VAL H 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
978 ILE H unknown type. rad set to 1.9, chg 0
983 ILE CD 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
1005 VAL H unknown type. rad set to 1.9, chg 0
1013 ASP H unknown type. rad set to 1.9, chg 0
1022 ALA H unknown type. rad set to 1.9, chg 0
1028 VAL H 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
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
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
1070 MET H 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
1087 GLY H 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
1100 GLY H unknown type. rad set to 1.9, chg 0
1105 ALA H unknown type. rad set to 1.9, chg 0
1111 ALA H unknown type. rad set to 1.9, chg 0
1117 ALA H unknown type. rad set to 1.9, chg 0
1123 GLY H 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
1137 GLY H 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
1151 THR H unknown type. rad set to 1.9, chg 0
1155 THR HG1unknown type. rad set to 1.9, chg 0
1160 CYS H unknown type. rad set to 1.9, chg 0
1167 GLY H 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
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
1198 CYS H unknown type. rad set to 1.9, chg 0
1202 CYS HG 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
1224 GLY H 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
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
1254 GLU H 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
1288 ALA H unknown type. rad set to 1.9, chg 0
1294 VAL H 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
1327 SER H unknown type. rad set to 1.9, chg 0
1331 SER HG unknown type. rad set to 1.9, chg 0
1335 ALA H 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
1362 ASP H 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
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
1399 ASP H unknown type. rad set to 1.9, chg 0
1408 GLY H 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
1426 CYS H 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
1446 THR H unknown type. rad set to 1.9, chg 0
1450 THR HG1unknown type. rad set to 1.9, chg 0
1455 ALA H 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
1469 GLY H unknown type. rad set to 1.9, chg 0
1474 GLY H 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
1488 GLU H 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
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
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
1535 ASP H 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
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
1581 VAL H 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
1606 ASP H unknown type. rad set to 1.9, chg 0
1615 CYS H 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
1634 LEU H unknown type. rad set to 1.9, chg 0
1643 VAL H unknown type. rad set to 1.9, chg 0
1651 GLY H unknown type. rad set to 1.9, chg 0
1656 LEU H unknown type. rad set to 1.9, chg 0
1665 LEU H unknown type. rad set to 1.9, chg 0
1674 ASP H unknown type. rad set to 1.9, chg 0
1683 LEU H unknown type. rad set to 1.9, chg 0
1692 ALA H unknown type. rad set to 1.9, chg 0
1698 LEU H unknown type. rad set to 1.9, chg 0
1707 GLU H 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
1730 ASP H 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
1757 VAL H 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
1782 SER H unknown type. rad set to 1.9, chg 0
1786 SER HG unknown type. rad set to 1.9, chg 0
1790 MET H 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
1808 ALA H unknown type. rad set to 1.9, chg 0
1814 ASP H 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
1841 LEU H 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
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
1874 LEU H 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
1892 ASP H 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
1910 GLY H unknown type. rad set to 1.9, chg 0
1915 VAL H unknown type. rad set to 1.9, chg 0
1923 ALA H unknown type. rad set to 1.9, chg 0
1929 GLY H 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
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
1968 ILE H unknown type. rad set to 1.9, chg 0
1973 ILE CD unknown type. rad set to 1.9, chg 0
1977 ASP H unknown type. rad set to 1.9, chg 0
1986 ALA H 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
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
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
2027 MET H 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
2064 GLY H unknown type. rad set to 1.9, chg 0
2069 ASP H 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
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
2100 ALA H unknown type. rad set to 1.9, chg 0
2106 VAL H unknown type. rad set to 1.9, chg 0
2114 LEU H unknown type. rad set to 1.9, chg 0
2123 ASP H 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
2145 LEU H 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
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
2179 LEU H 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
2199 THR H unknown type. rad set to 1.9, chg 0
2203 THR HG1unknown 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
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
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
2264 ALA H unknown type. rad set to 1.9, chg 0
2270 GLY H 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
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
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
2324 ILE H unknown type. rad set to 1.9, chg 0
2329 ILE CD 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
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
2362 GLU H unknown type. rad set to 1.9, chg 0
2372 VAL H 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
2389 ASP H unknown type. rad set to 1.9, chg 0
2398 LEU H unknown type. rad set to 1.9, chg 0
2407 GLY H unknown type. rad set to 1.9, chg 0
2412 GLY H unknown type. rad set to 1.9, chg 0
2417 GLU H unknown type. rad set to 1.9, chg 0
2427 ALA H 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
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
2454 SER H unknown type. rad set to 1.9, chg 0
2458 SER HG 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
2470 GLU H 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
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
2515 GLY H 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
2531 GLY H 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
2553 VAL H 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
2570 GLU H 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
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
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
2628 GLY H unknown type. rad set to 1.9, chg 0
2633 ALA H 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
2652 LEU H unknown type. rad set to 1.9, chg 0
2661 GLY H 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
2675 VAL H unknown type. rad set to 1.9, chg 0
2683 VAL H 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
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
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
2742 SER H unknown type. rad set to 1.9, chg 0
2746 SER HG unknown type. rad set to 1.9, chg 0
2750 GLY H unknown type. rad set to 1.9, chg 0
2755 GLU H 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
2778 MET H 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
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
2813 LEU H 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
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
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
2867 GLY H unknown type. rad set to 1.9, chg 0
2872 GLU H unknown type. rad set to 1.9, chg 0
2882 GLY H 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
2908 GLY H 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
2930 MET H 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
2954 ASP H 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
2980 ALA H unknown type. rad set to 1.9, chg 0
2986 LEU H unknown type. rad set to 1.9, chg 0
2995 VAL H 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
3020 VAL H unknown type. rad set to 1.9, chg 0
3028 ASP H 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
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
3062 ASP H 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
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
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
3111 GLY H 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
3130 GLY H unknown type. rad set to 1.9, chg 0
3135 ALA H unknown type. rad set to 1.9, chg 0
3141 GLY H unknown type. rad set to 1.9, chg 0
3146 GLY H unknown type. rad set to 1.9, chg 0
3151 ALA H 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
3165 ILE H unknown type. rad set to 1.9, chg 0
3170 ILE CD unknown type. rad set to 1.9, chg 0
3174 LEU H 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
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
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
3230 ASP H unknown type. rad set to 1.9, chg 0
3239 ALA H 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
3262 LEU H 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
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
3302 VAL H unknown type. rad set to 1.9, chg 0
3310 ALA H unknown type. rad set to 1.9, chg 0
3316 VAL H unknown type. rad set to 1.9, chg 0
3324 GLY H 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
3346 MET H unknown type. rad set to 1.9, chg 0
3355 LEU H unknown type. rad set to 1.9, chg 0
3364 ALA H 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
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
3409 GLY H 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
3431 THR H unknown type. rad set to 1.9, chg 0
3435 THR HG1unknown 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
3457 VAL H unknown type. rad set to 1.9, chg 0
3465 MET H 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
3482 SER H unknown type. rad set to 1.9, chg 0
3486 SER HG 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
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
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
3546 ALA H 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
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
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
3597 VAL H 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
3616 GLY H unknown type. rad set to 1.9, chg 0
3621 GLU H unknown type. rad set to 1.9, chg 0
3631 ASP H unknown type. rad set to 1.9, chg 0
3640 VAL H 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
3659 ASP H 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
3689 ILE H unknown type. rad set to 1.9, chg 0
3694 ILE CD unknown type. rad set to 1.9, chg 0
3698 GLY H 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
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
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
3750 GLY H unknown type. rad set to 1.9, chg 0
3755 VAL H 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
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
3785 GLU H unknown type. rad set to 1.9, chg 0
3795 VAL H 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
3812 ILE H unknown type. rad set to 1.9, chg 0
3817 ILE CD 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
3832 ALA H unknown type. rad set to 1.9, chg 0
3838 ASP H 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
3856 THR H unknown type. rad set to 1.9, chg 0
3860 THR HG1unknown type. rad set to 1.9, chg 0
3865 CYS H unknown type. rad set to 1.9, chg 0
3872 GLY H 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
3888 ASP H 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
3918 VAL H unknown type. rad set to 1.9, chg 0
3926 CYS H unknown type. rad set to 1.9, chg 0
3933 GLU H 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
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
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
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
4012 GLU H 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
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
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
4059 MET H unknown type. rad set to 1.9, chg 0
4068 VAL H 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
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
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
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
4142 VAL H unknown type. rad set to 1.9, chg 0
4150 VAL H unknown type. rad set to 1.9, chg 0
4158 ASP H unknown type. rad set to 1.9, chg 0
4167 GLY H 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
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
4208 ALA H 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
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
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
4267 ASP H 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
4287 GLY H 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
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
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
4323 VAL H unknown type. rad set to 1.9, chg 0
4331 ALA H 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
4354 GLY H 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
4376 GLY H 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
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
4409 GLY H 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
4431 ILE H unknown type. rad set to 1.9, chg 0
4436 ILE CD unknown type. rad set to 1.9, chg 0
4440 VAL H 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
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
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
4487 ASP H unknown type. rad set to 1.9, chg 0
4496 ASP H 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
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
4538 LEU H 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
4555 SER H unknown type. rad set to 1.9, chg 0
4559 SER HG 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
4572 LEU H 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
4593 THR H unknown type. rad set to 1.9, chg 0
4597 THR HG1unknown type. rad set to 1.9, chg 0
4602 GLY H unknown type. rad set to 1.9, chg 0
4607 LEU H unknown type. rad set to 1.9, chg 0
4623 GLY H unknown type. rad set to 1.9, chg 0
4628 GLY H 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
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
4660 CYS H unknown type. rad set to 1.9, chg 0
4667 ASP H unknown type. rad set to 1.9, chg 0
4676 VAL H 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
4693 SER H unknown type. rad set to 1.9, chg 0
4697 SER HG unknown type. rad set to 1.9, chg 0
4701 GLY H unknown type. rad set to 1.9, chg 0
4706 ASP H 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
4728 VAL H unknown type. rad set to 1.9, chg 0
4736 GLY H 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
4752 SER H unknown type. rad set to 1.9, chg 0
4756 SER HG unknown type. rad set to 1.9, chg 0
4760 CYS H 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
4776 GLY H 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
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
4803 VAL H 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
4829 VAL H 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
4845 SER H unknown type. rad set to 1.9, chg 0
4849 SER HG unknown type. rad set to 1.9, chg 0
4853 ASP H unknown type. rad set to 1.9, chg 0
4862 GLY H 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
4876 ALA H 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
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
4911 SER H unknown type. rad set to 1.9, chg 0
4915 SER HG 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
4928 SER H unknown type. rad set to 1.9, chg 0
4932 SER HG 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
4947 SER H unknown type. rad set to 1.9, chg 0
4951 SER HG unknown type. rad set to 1.9, chg 0
4955 ALA H unknown type. rad set to 1.9, chg 0
4961 GLU H unknown type. rad set to 1.9, chg 0
4971 ASP H 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
5004 ILE H unknown type. rad set to 1.9, chg 0
5009 ILE CD unknown type. rad set to 1.9, chg 0
5013 ALA H 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
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
5042 ALA H unknown type. rad set to 1.9, chg 0
5048 GLU H 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
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
5079 LEU H 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
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
16 VAL H 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
36 LEU H unknown type. rad set to 1.9, chg 0
45 VAL H unknown type. rad set to 1.9, chg 0
53 ALA H 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
67 GLY H unknown type. rad set to 1.9, chg 0
72 GLY H unknown type. rad set to 1.9, chg 0
77 GLY H 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
90 VAL H 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
110 ALA H unknown type. rad set to 1.9, chg 0
116 GLY H unknown type. rad set to 1.9, chg 0
121 GLY H 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
134 LEU H 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
160 LEU H 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
177 CYS H unknown type. rad set to 1.9, chg 0
184 ALA H unknown type. rad set to 1.9, chg 0
190 ALA H 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
204 THR H unknown type. rad set to 1.9, chg 0
208 THR HG1unknown 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
230 SER H unknown type. rad set to 1.9, chg 0
234 SER HG 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
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
271 MET H unknown type. rad set to 1.9, chg 0
280 GLY H 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
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
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
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
353 ALA H unknown type. rad set to 1.9, chg 0
366 GLY H 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
384 GLU H unknown type. rad set to 1.9, chg 0
394 CYS H unknown type. rad set to 1.9, chg 0
401 GLU H unknown type. rad set to 1.9, chg 0
411 LEU H 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
428 ALA H 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
451 ILE H unknown type. rad set to 1.9, chg 0
456 ILE CD 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
477 SER H unknown type. rad set to 1.9, chg 0
481 SER HG unknown type. rad set to 1.9, chg 0
485 ASP H unknown type. rad set to 1.9, chg 0
494 GLY H 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
507 ALA H 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
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
542 ALA H unknown type. rad set to 1.9, chg 0
548 ASP H 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
565 VAL H 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
586 GLY H 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
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
625 THR H unknown type. rad set to 1.9, chg 0
629 THR HG1unknown 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
643 SER H unknown type. rad set to 1.9, chg 0
647 SER HG 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
668 ASP H 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
688 ALA H unknown type. rad set to 1.9, chg 0
694 ALA H 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
711 THR H unknown type. rad set to 1.9, chg 0
715 THR HG1unknown type. rad set to 1.9, chg 0
720 ALA H 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
744 LEU H 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
765 MET H unknown type. rad set to 1.9, chg 0
774 ASP H 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
791 LEU H 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
820 GLU H unknown type. rad set to 1.9, chg 0
830 ASP H 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
848 ALA H unknown type. rad set to 1.9, chg 0
854 VAL H 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
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
898 CYS H unknown type. rad set to 1.9, chg 0
905 ALA H unknown type. rad set to 1.9, chg 0
911 ALA H unknown type. rad set to 1.9, chg 0
917 GLY H unknown type. rad set to 1.9, chg 0
929 GLY H 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
942 GLY H 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
960 LEU H unknown type. rad set to 1.9, chg 0
969 VAL H unknown type. rad set to 1.9, chg 0
977 VAL H unknown type. rad set to 1.9, chg 0
985 ALA H unknown type. rad set to 1.9, chg 0
991 GLY H 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
1013 THR H unknown type. rad set to 1.9, chg 0
1017 THR HG1unknown type. rad set to 1.9, chg 0
1022 CYS H 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
1047 GLY H 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
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
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
1109 GLY H 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
1126 GLY H 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
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
1152 VAL H 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
1169 VAL H 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
Запустим докинг.
In [6]:
! zdock -L amylase_ms.pdb -R camelid_ms.pdb
ZDOCK has successfully completed and zdock.out has been created.
Выведем топ-10 лучших результатов.
In [8]:
! zrank zdock.out.cp 1 2000
! sort -n -k2 zdock.out.cp.zr.out | head
567 -30.0176 1760 -29.1605 1121 -22.3979 1220 -20.2484 367 -17.3561 742 -17.2783 648 -15.819 1418 -15.0069 800 -14.8512 32 -14.801
Воспользуемся функцией для генерации структуры
In [1]:
from subprocess import run
def get_lig(zdock_outfile, pred_index):
# Читаем все строки из файла zdock_out
with open(zdock_outfile, 'r') as infile:
zdout_lines = infile.readlines()
# Читаем заголовок
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
# Генерируем предсказание
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 [20]:
get_lig('zdock.out', 567)
from IPython.display import display, Image
def show_model(amylase, dock_1, dock_2):
command = f"load {amylase}, amylase; load {dock_1}, dock_1; load {dock_2}, dock_2;" \
f"png tmp.png"
! pymol -Qcd "$command"
display(Image('tmp.png'))
show_model('amylase.pdb', 'camelid.pdb', 'complex.567.pdb')
<string>:1: DeprecationWarning: the imp module is deprecated in favour of importlib; see the module's documentation for alternative uses
