We have docked file (output of molecular mechanics). Then from this docked file how one can easily and precisely make a input file for quantum mechanics in gauss view or by other program
GaussView would be the fastest option, particularly if you're plannning to use Amber force-field. After converting the outpur from docking to GaussView-readable format (e.g. xyz) you have to first select which atoms are in which layer by using Edit->Select Layer option. In your case the best way would be to first put everything into the Low layer (Set Layer -> Low, Select All, Apply) and then choose the ligand + perhaps some nearby residues and then move them to High layer.
Afterwards just choose Calculate->Gaussian calculation setup, in the first window select Multilayer Oniom Method and then define the methods separetely for the Low and High layers (in the Method tab you will have Low Layer and High Layer tabs active if you selected the layers properly).
If you're using UFF force-field you can actually make all the necesary changes by editing the xyz input using a simple script - let me know if you're interested in it. Anyhow, you can also use GausView which is perfect for this task.
Hello Lokesh,
I would like to add images of the explanation made by Bartosz.
Dr. Bartosz Trzaskowski, How do I add link hydrogen atoms in my ONIOM input
The link atoms are added by default in the ONIOM calculations. It should say it in the input file. Please see the text below H-HC3997
C-CT--0.103880 0 43.32500000 45.94900000 37.44300000 L
H-HC-0.043190 0 43.18600000 45.30200000 38.31000000 L
H-HC-0.043190 0 43.28300000 46.98300000 37.79000000 L
C-CT-0.118410 0 42.17200000 45.69300000 36.46600000 L H-HC 3977
H-HC--0.041650 0 42.15200000 46.46700000 35.69800000 L
H-HC--0.041650 0 42.30100000 44.71800000 35.99600000 L
C-CT-0.121500 0 40.86700000 45.70100000 37.26900000 H
H-HC-0.032920 0 40.94100000 44.94300000 38.05200000 H
H-HC-0.032920 0 40.73900000 46.68000000 37.73300000 H
Hi,
How can I prepare MM region with amber force field. When I try to use amber force field, the gaussian gave errors in terms of atom parameters. I used antechamber but it did not give me the necassary parameters. Thanks.
Hi
You can use this input line
oniom(pm3:amber=hardfirst). This will enable you to generate the MM parameters
Thank you Ibeji,
But now it gives error:
Read MM parameter file: End of file in RdPar.
I have a blank line after cordinates, I also used scf=qc/xqc keyword but it does not solve the problem.
Dear Findik
can you share your input line and the last line of coordinate.
Do you have a space after the coordinate or two?
is it the MM parameters that follow?
Dear Ibeji,
I create attached input file as an example. I tried one and two spaces after coordinate. Thank you for your help.
Hi Volkan
I saw from your input that there are some missing atomic parameters
O-
O-
S-
it needs to be fixed as O-O
then try
# opt=calcfc freq oniom(pm3:amber=hardfirst) geom=connectivity
Hi,
I was trying to run QM/MM cal on ps1 and getting the error for atom 298. It said it has missing parameter. pls advise how to fix it. Thanks
Entering Gaussian System, Link 0=/apps/Computation_Chemistry/Gaussian/Legacy/g16/g16
Input=/dev/shm/nagarwala1/5878501/Opt_PhQ_3h2o_Ani.gjf
Output=/dev/shm/nagarwala1/5878501/Opt_PhQ_3h2o_Ani.log
Initial command:
/apps/Computation_Chemistry/Gaussian/Legacy/g16/l1.exe "/dev/shm/nagarwala1/5878501/Gau-13056.inp" -scrdir="/dev/shm/nagarwala1/5878501/"
Entering Link 1 = /apps/Computation_Chemistry/Gaussian/Legacy/g16/l1.exe PID= 13160.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 16 program. It is based on
the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
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Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 16, Revision A.03,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone,
G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich,
J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian,
J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young,
F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone,
T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega,
G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda,
J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai,
T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta,
F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin,
V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar,
J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi,
J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas,
J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
******************************************
Gaussian 16: EM64L-G16RevA.03 25-Dec-2016
1-Aug-2020
******************************************
%mem=20GB
%nprocshared=20
Will use up to 20 processors via shared memory.
-----------------------------------------------------
# opt oniom(ub3lyp/6-31+g(d):amber) geom=connectivity
-----------------------------------------------------
1/18=1000020,19=15,38=1,52=2,56=2,57=2,61=3,64=3,115=4/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
1/18=1000020,19=15,38=1,52=2,53=3172,61=3,64=3,115=4/20;
3/5=30,11=9,25=1,30=1,41=10300000,43=2,71=1/1;
4/20=11,22=1,24=3,112=4/2;
7/7=1,33=-1,44=-1,88=4/16;
1/18=1000020,19=15,26=1,52=2,53=2032,61=3,115=4/20;
3/5=1,6=6,7=11,11=2,25=1,30=1,71=1,74=-5,116=2/1,2,3;
4/112=4/1;
5/5=2,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7/7=1,33=-1,88=4/1,2,3,16;
1/18=1000020,19=15,52=2,53=1022,61=3,64=3,115=4/20;
3/5=30,11=9,25=1,30=1,41=10300000,43=2,71=1/1;
4/20=11,22=1,24=3,112=4/2;
7/7=1,33=-1,44=-1,88=4/16;
1/18=1000020,19=15,52=2,53=3015,61=3,64=3,115=4/20;
7/9=1,44=-1,88=4,126=2/16;
1/18=1000020,19=15,52=2,61=3,64=3,115=4/3(2);
2/9=110/2;
99//99;
2/9=110/2;
1/18=1000020,19=15,52=2,53=3173,61=3,64=3,115=4/20;
3/5=30,11=9,25=1,30=1,41=10300000,43=2,71=1/1;
4/16=2,20=11,22=1,24=3,112=4/2;
7/7=1,33=-1,44=-1,88=4/16;
1/18=1000020,19=15,26=1,52=2,53=2033,61=3,115=4/20;
3/5=1,6=6,7=11,11=2,25=1,30=1,71=1,74=-5,116=2/1,2,3;
4/5=5,16=3,69=1,112=4/1;
5/5=2,38=5/2;
7/7=1,33=-1,88=4/1,2,3,16;
1/18=1000020,19=15,52=2,53=1023,61=3,64=3,115=4/20;
3/5=30,11=9,25=1,30=1,41=10300000,43=2,71=1/1;
4/16=2,20=11,22=1,24=3,112=4/2;
7/7=1,33=-1,44=-1,88=4/16;
1/18=1000020,19=15,52=2,53=3015,61=3,64=3,115=4/20;
7/9=1,44=-1,88=4,126=2/16;
1/18=1000020,19=15,52=2,61=3,64=3,115=4/3(-16);
2/9=110/2;
99//99;
----------------------------------------------------------------------
CRYSTAL STRUCTURE OF PHOTOSYSTEM I FROM PCC 6803 (4KT0): PHOTOSYNTHETI
C REACTION CENTER AND CORE ANTENNA SYSTEM FROM CYANOBACTERIA
----------------------------------------------------------------------
Symbolic Z-matrix:
Charge = 1 Multiplicity = 1 for low level calculation on real system.
Charge = -1 Multiplicity = 2 for high level calculation on model system.
Charge = -1 Multiplicity = 2 for low level calculation on model system.
C-CT(PDBName=CA,ResName=THR,ResNum=45_A) 0 -17.66747 7.69692 5.41723 L
C-C(PDBName=C,ResName=THR,ResNum=45_A) 0 -16.57029 6.74129 4.91527 L
O-O(PDBName=O,ResName=THR,ResNum=45_A) 0 -15.39276 6.85019 5.34583 L
C-CT(PDBName=CB,ResName=THR,ResNum=45_A) 0 -18.35058 7.0822 6.65305 L
O-OH(PDBName=OG1,ResName=THR,ResNum=45_A) 0 -18.93152 5.82443 6.29755 L
C-CT(PDBName=CG2,ResName=THR,ResNum=45_A) 0 -19.45237 8.03167 7.15833 L
N-N(PDBName=N,ResName=THR,ResNum=46_A) 0 -16.87327 5.79349 4.02234 L
C-CT(PDBName=CA,ResName=THR,ResNum=46_A) 0 -15.83828 4.86269 3.55266 L
C-CT(PDBName=CB,ResName=THR,ResNum=46_A) 0 -16.48706 3.50577 3.22214 L
O-OH(PDBName=OG1,ResName=THR,ResNum=46_A) 0 -17.11157 2.98034 4.39671 L
C-CT(PDBName=CG2,ResName=THR,ResNum=46_A) 0 -15.40684 2.52387 2.73209 L
C-CT(PDBName=CB,ResName=TRP,ResNum=49_A) 0 -11.62371 4.73736 6.27669 L
C-C*(PDBName=CG,ResName=TRP,ResNum=49_A) 0 -12.65201 5.01861 7.38677 L
C-CW(PDBName=CD1,ResName=TRP,ResNum=49_A) 0 -13.98805 4.78357 7.33639 L
C-CB(PDBName=CD2,ResName=TRP,ResNum=49_A) 0 -12.39558 5.56401 8.63986 L
N-NA(PDBName=NE1,ResName=TRP,ResNum=49_A) 0 -14.52774 5.16965 8.51201 L
C-CN(PDBName=CE2,ResName=TRP,ResNum=49_A) 0 -13.54407 5.64226 9.29361 L
C-CM(PDBName=CE3,ResName=TRP,ResNum=49_A) 0 -11.19289 5.98187 9.19781 L
C-CM(PDBName=CZ2,ResName=TRP,ResNum=49_A) 0 -13.61863 6.15043 10.58633 L
C-CM(PDBName=CZ3,ResName=TRP,ResNum=49_A) 0 -11.22734 6.48668 10.46548 L
C-CM(PDBName=CH2,ResName=TRP,ResNum=49_A) 0 -12.45843 6.57212 11.16997 L
C-CM(PDBName=CE1,ResName=PHE,ResNum=592_A) 0 -5.92926 -8.06899 12.97678 L
C-CM(PDBName=CZ,ResName=PHE,ResNum=592_A) 0 -6.55774 -9.22801 13.29022 L
O-OW--0.834000(PDBName=O,ResName=VAL,ResNum=678_A) 0 -7.2541 -1.51976 23.343 L
C-C(PDBName=C,ResName=PHE,ResNum=679_A) 0 -7.43002 -4.04603 24.98597 L
O-OM(PDBName=O,ResName=PHE,ResNum=679_A) 0 -7.83702 -4.73984 24.01822 L
C-CT--0.366200(PDBName=CA,ResName=ALA,ResNum=680_A) 0 -11.5124 -4.02612 25.75782 L
C-C-0.597200(PDBName=C,ResName=ALA,ResNum=680_A) 0 -11.82386 -3.32468 24.42582 L
O-O--0.567900(PDBName=O,ResName=ALA,ResNum=680_A) 0 -12.91209 -3.53762 23.82111 L
N-N--0.415700(PDBName=N,ResName=PHE,ResNum=681_A) 0 -10.90659 -2.48661 23.92834 L
C-CT--0.002400(PDBName=CA,ResName=PHE,ResNum=681_A) 0 -11.13454 -1.73077 22.67964 L
C-C-0.597300(PDBName=C,ResName=PHE,ResNum=681_A) 0 -10.62591 -2.55391 21.49422 L
O-O--0.567900(PDBName=O,ResName=PHE,ResNum=681_A) 0 -11.1558 -2.47501 20.35719 L
C-CT--0.034300(PDBName=CB,ResName=PHE,ResNum=681_A) 0 -10.33721 -0.41557 22.72428 L
C-CA-0.011800(PDBName=CG,ResName=PHE,ResNum=681_A) 0 -10.77866 0.55938 21.5634 L
C-CA--0.125600(PDBName=CD1,ResName=PHE,ResNum=681_A) 0 -12.0599 0.59546 21.08762 L
C-CA--0.125600(PDBName=CD2,ResName=PHE,ResNum=681_A) 0 -9.91409 1.50802 21.00457 L
C-CA--0.170400(PDBName=CE1,ResName=PHE,ResNum=681_A) 0 -12.22097 1.1945 19.8766 L
C-CA--0.170400(PDBName=CE2,ResName=PHE,ResNum=681_A) 0 -10.40001 2.54223 20.13999 L
C-CA--0.107200(PDBName=CZ,ResName=PHE,ResNum=681_A) 0 -11.67807 2.41769 19.58954 L
N-N--0.415700(PDBName=N,ResName=SER,ResNum=682_A) 0 -9.57439 -3.35354 21.73502 L
C-CT--0.024900(PDBName=CA,ResName=SER,ResNum=682_A) 0 -8.95217 -4.18016 20.69214 L
C-C-0.597300(PDBName=C,ResName=SER,ResNum=682_A) 0 -9.67287 -5.53705 20.65356 L
O-O--0.567900(PDBName=O,ResName=SER,ResNum=682_A) 0 -9.67935 -6.23815 19.60793 L
C-CT-0.211700(PDBName=CB,ResName=SER,ResNum=682_A) 0 -7.46157 -4.38467 21.03706 L
O-OH--0.654600(PDBName=OG,ResName=SER,ResNum=682_A) 0 -7.35136 -5.05366 22.29871 L
N-N--0.415700(PDBName=N,ResName=LEU,ResNum=683_A) 0 -10.30124 -5.94843 21.75742 L
C-CT--0.051800(PDBName=CA,ResName=LEU,ResNum=683_A) 0 -10.99795 -7.23602 21.79584 L
C-C-0.597300(PDBName=C,ResName=LEU,ResNum=683_A) 0 -12.43309 -7.0582 21.26446 L
O-O--0.567900(PDBName=O,ResName=LEU,ResNum=683_A) 0 -13.04611 -8.03276 20.75843 L
C-CT--0.110200(PDBName=CB,ResName=LEU,ResNum=683_A) 0 -11.04379 -7.73744 23.24991 L
C-CT-0.353100(PDBName=CG,ResName=LEU,ResNum=683_A) 0 -9.61035 -7.88735 23.79056 L
C-CT--0.412100(PDBName=CD1,ResName=LEU,ResNum=683_A) 0 -9.6648 -8.40211 25.24095 L
C-CT--0.412100(PDBName=CD2,ResName=LEU,ResNum=683_A) 0 -8.83027 -8.88703 22.9177 L
N-N--0.415700(PDBName=N,ResName=MET,ResNum=684_A) 0 -13.02763 -5.85931 21.33514 L
C-CT--0.023700(PDBName=CA,ResName=MET,ResNum=684_A) 0 -14.4161 -5.674 20.8751 L
C-C-0.597300(PDBName=C,ResName=MET,ResNum=684_A) 0 -14.40982 -5.42997 19.36591 L
O-O--0.567900(PDBName=O,ResName=MET,ResNum=684_A) 0 -15.41666 -5.70672 18.65919 L
C-CT-0.034200(PDBName=CB,ResName=MET,ResNum=684_A) 0 -15.03398 -4.46165 21.59093 L
C-CT-0.001800(PDBName=CG,ResName=MET,ResNum=684_A) 0 -16.47111 -4.25479 21.0816 L
S-S--0.273700(PDBName=SD,ResName=MET,ResNum=684_A) 0 -17.20327 -2.86823 21.92072 L
C-CT--0.053600(PDBName=CE,ResName=MET,ResNum=684_A) 0 -18.87072 -2.64242 21.3405 L
N-N--0.415700(PDBName=N,ResName=PHE,ResNum=685_A) 0 -13.31765 -4.9331 18.81441 L
C-CT--0.002400(PDBName=CA,ResName=PHE,ResNum=685_A) 0 -13.25478 -4.67294 17.38244 L
C-C-0.597300(PDBName=C,ResName=PHE,ResNum=685_A) 0 -12.80492 -5.94513 16.64818 L
O-O--0.567900(PDBName=O,ResName=PHE,ResNum=685_A) 0 -13.20531 -6.1895 15.4799 L
C-CT--0.034300(PDBName=CB,ResName=PHE,ResNum=685_A) 0 -12.17904 -3.62048 17.14956 L
C-CA-0.011800(PDBName=CG,ResName=PHE,ResNum=685_A) 0 -12.46357 -2.2837 17.8654 L
C-CA--0.125600(PDBName=CD1,ResName=PHE,ResNum=685_A) 0 -12.16539 -2.11453 19.22493 L
C-CA--0.125600(PDBName=CD2,ResName=PHE,ResNum=685_A) 0 -12.94943 -1.1795 17.07242 L
C-CA--0.170400(PDBName=CE1,ResName=PHE,ResNum=685_A) 0 -12.42032 -0.84403 19.6641 L
C-CA--0.170400(PDBName=CE2,ResName=PHE,ResNum=685_A) 0 -13.08382 0.0107 17.67858 L
C-CA--0.107200(PDBName=CZ,ResName=PHE,ResNum=685_A) 0 -13.34238 -0.11209 18.97086 L
N-N--0.415700(PDBName=N,ResName=LEU,ResNum=686_A) 0 -11.96695 -6.77144 17.28617 L
C-CT--0.051800(PDBName=CA,ResName=LEU,ResNum=686_A) 0 -11.48756 -8.0135 16.66117 L
C-C-0.597300(PDBName=C,ResName=LEU,ResNum=686_A) 0 -12.45589 -9.15762 17.01042 L
O-O--0.567900(PDBName=O,ResName=LEU,ResNum=686_A) 0 -12.59561 -10.13401 16.23142 L
C-CT--0.110200(PDBName=CB,ResName=LEU,ResNum=686_A) 0 -10.08448 -8.35547 17.21166 L
C-CT-0.353100(PDBName=CG,ResName=LEU,ResNum=686_A) 0 -9.08538 -7.2327 16.8682 L
C-CT--0.412100(PDBName=CD1,ResName=LEU,ResNum=686_A) 0 -7.69725 -7.59845 17.43233 L
C-CT--0.412100(PDBName=CD2,ResName=LEU,ResNum=686_A) 0 -8.99093 -7.0753 15.34057 L
N-N--0.415700(PDBName=N,ResName=PHE,ResNum=687_A) 0 -13.14477 -9.10591 18.15638 L
C-CT--0.002400(PDBName=CA,ResName=PHE,ResNum=687_A) 0 -14.01194 -10.22236 18.54223 L
C-C-0.597300(PDBName=C,ResName=PHE,ResNum=687_A) 0 -15.43562 -10.0055 17.99338 L
O-O--0.567900(PDBName=O,ResName=PHE,ResNum=687_A) 0 -16.41576 -10.47495 18.62841 L
C-CT--0.034300(PDBName=CB,ResName=PHE,ResNum=687_A) 0 -14.08011 -10.30992 20.07973 L
C-CA-0.011800(PDBName=CG,ResName=PHE,ResNum=687_A) 0 -12.66852 -10.5148 20.65895 L
C-CA--0.125600(PDBName=CD1,ResName=PHE,ResNum=687_A) 0 -11.68741 -11.1825 19.92758 L
C-CA--0.125600(PDBName=CD2,ResName=PHE,ResNum=687_A) 0 -12.35619 -10.0297 21.93344 L
C-CA--0.170400(PDBName=CE1,ResName=PHE,ResNum=687_A) 0 -10.41673 -11.34853 20.48895 L
C-CA--0.170400(PDBName=CE2,ResName=PHE,ResNum=687_A) 0 -11.11104 -10.2118 22.44439 L
C-CA--0.107200(PDBName=CZ,ResName=PHE,ResNum=687_A) 0 -10.15239 -10.86346 21.73065 L
N-N--0.415700(PDBName=N,ResName=SER,ResNum=688_A) 0 -15.65691 -9.32952 16.85795 L
C-CT--0.024900(PDBName=CA,ResName=SER,ResNum=688_A) 0 -17.04489 -9.15934 16.40177 L
C-C-0.597300(PDBName=C,ResName=SER,ResNum=688_A) 0 -17.10158 -9.08325 14.86224 L
O-O--0.567900(PDBName=O,ResName=SER,ResNum=688_A) 0 -16.23713 -9.67197 14.16273 L
C-CT-0.211700(PDBName=CB,ResName=SER,ResNum=688_A) 0 -17.62434 -7.86256 16.99908 L
O-OH--0.654600(PDBName=OG,ResName=SER,ResNum=688_A) 0 -16.85054 -6.74436 16.55776 L
N-N--0.415700(PDBName=N,ResName=GLY,ResNum=689_A) 0 -18.08899 -8.39112 14.27907 L
C-CT--0.025200(PDBName=CA,ResName=GLY,ResNum=689_A) 0 -18.2339 -8.36137 12.81406 L
C-C-0.597300(PDBName=C,ResName=GLY,ResNum=689_A) 0 -18.90596 -7.03909 12.3968 L
O-O--0.567900(PDBName=O,ResName=GLY,ResNum=689_A) 0 -19.65772 -6.44325 13.21132 L
N-N--0.347900(PDBName=N,ResName=ARG,ResNum=690_A) 0 -18.71039 -6.51678 11.17818 L
C-CT--0.263700(PDBName=CA,ResName=ARG,ResNum=690_A) 0 -19.36914 -5.24704 10.83782 L
C-C-0.734100(PDBName=C,ResName=ARG,ResNum=690_A) 0 -20.78668 -5.53549 10.30963 L
O-O--0.589400(PDBName=O,ResName=ARG,ResNum=690_A) 0 -21.34515 -4.73427 9.51574 L
C-CT--0.000700(PDBName=CB,ResName=ARG,ResNum=690_A) 0 -18.55594 -4.50299 9.76126 L
C-CT-0.039000(PDBName=CG,ResName=ARG,ResNum=690_A) 0 -18.46521 -5.37635 8.49488 L
C-CT-0.048600(PDBName=CD,ResName=ARG,ResNum=690_A) 0 -17.65702 -4.63555 7.41244 L
N-N2--0.529500(PDBName=NE,ResName=ARG,ResNum=690_A) 0 -18.32636 -3.36963 7.07845 L
C-CA-0.807600(PDBName=CZ,ResName=ARG,ResNum=690_A) 0 -19.23912 -3.33284 6.10026 L
N-N2--0.862700(PDBName=NH1,ResName=ARG,ResNum=690_A) 0 -19.54325 -4.44756 5.4259 L
N-N2--0.862700(PDBName=NH2,ResName=ARG,ResNum=690_A) 0 -19.84782 -2.18105 5.79589 L
N-N--0.415700(PDBName=N,ResName=GLY,ResNum=691_A) 0 -21.41967 -6.64474 10.70767 L
C-CT--0.025200(PDBName=CA,ResName=GLY,ResNum=691_A) 0 -22.82303 -6.88045 10.34099 L
C-C-0.597300(PDBName=C,ResName=GLY,ResNum=691_A) 0 -23.71295 -6.32126 11.46419 L
O-O--0.567900(PDBName=O,ResName=GLY,ResNum=691_A) 0 -24.87125 -5.89385 11.2197 L
N-N--0.415700(PDBName=N,ResName=TYR,ResNum=692_A) 0 -23.21973 -6.29956 12.7073 L
C-CT--0.001400(PDBName=CA,ResName=TYR,ResNum=692_A) 0 -24.00181 -5.77857 13.83538 L
C-C-0.597300(PDBName=C,ResName=TYR,ResNum=692_A) 0 -23.74947 -4.26194 13.94913 L
O-O--0.567900(PDBName=O,ResName=TYR,ResNum=692_A) 0 -24.60392 -3.51062 14.48673 L
C-CT--0.015200(PDBName=CB,ResName=TYR,ResNum=692_A) 0 -23.564 -6.49905 15.12452 L
C-CA--0.001100(PDBName=CG,ResName=TYR,ResNum=692_A) 0 -24.40869 -5.99875 16.31015 L
C-CA--0.190600(PDBName=CD1,ResName=TYR,ResNum=692_A) 0 -25.6139 -6.63272 16.62001 L
C-CA--0.190600(PDBName=CD2,ResName=TYR,ResNum=692_A) 0 -23.98983 -4.9177 17.0877 L
C-CA--0.234100(PDBName=CE1,ResName=TYR,ResNum=692_A) 0 -26.35239 -6.19397 17.66637 L
C-CA--0.234100(PDBName=CE2,ResName=TYR,ResNum=692_A) 0 -24.75635 -4.50924 18.1295 L
C-C-0.322600(PDBName=CZ,ResName=TYR,ResNum=692_A) 0 -25.9265 -5.1429 18.41584 L
O-OH--0.557900(PDBName=OH,ResName=TYR,ResNum=692_A) 0 -26.7199 -4.69838 19.51943 L
N-N--0.415700(PDBName=N,ResName=TRP,ResNum=693_A) 0 -22.61394 -3.75429 13.4489 L
C-CT--0.027500(PDBName=CA,ResName=TRP,ResNum=693_A) 0 -22.35713 -2.30564 13.475 L
C-C-0.597300(PDBName=C,ResName=TRP,ResNum=693_A) 0 -23.04643 -1.67144 12.25403 L
O-O--0.567900(PDBName=O,ResName=TRP,ResNum=693_A) 0 -23.43302 -0.47447 12.29 L
C-CT--0.005000(PDBName=CB,ResName=TRP,ResNum=693_A) 0 -20.83843 -2.0409 13.4057 L
C-C*--0.141500(PDBName=CG,ResName=TRP,ResNum=693_A) 0 -20.12838 -2.66691 14.61912 L
C-CW--0.163800(PDBName=CD1,ResName=TRP,ResNum=693_A) 0 -19.63316 -3.92714 14.71061 L
C-CB-0.124300(PDBName=CD2,ResName=TRP,ResNum=693_A) 0 -19.86061 -2.0497 15.83629 L
N-NA--0.341800(PDBName=NE1,ResName=TRP,ResNum=693_A) 0 -19.07887 -4.0741 15.93261 L
C-CN-0.138000(PDBName=CE2,ResName=TRP,ResNum=693_A) 0 -19.22444 -2.92104 16.60392 L
C-CA--0.238700(PDBName=CE3,ResName=TRP,ResNum=693_A) 0 -20.15981 -0.76144 16.26436 L
C-CA--0.260100(PDBName=CZ2,ResName=TRP,ResNum=693_A) 0 -18.80963 -2.5977 17.89136 L
C-CA--0.197200(PDBName=CZ3,ResName=TRP,ResNum=693_A) 0 -19.76756 -0.40838 17.52325 L
C-CA--0.113400(PDBName=CH2,ResName=TRP,ResNum=693_A) 0 -19.0815 -1.33993 18.34837 L
N-N--0.415700(PDBName=N,ResName=GLN,ResNum=694_A) 0 -23.24095 -2.41259 11.15821 L
C-CT--0.003100(PDBName=CA,ResName=GLN,ResNum=694_A) 0 -23.95519 -1.86148 9.99919 L
C-C-0.597300(PDBName=C,ResName=GLN,ResNum=694_A) 0 -25.46345 -2.09009 10.20374 L
O-O--0.567900(PDBName=O,ResName=GLN,ResNum=694_A) 0 -26.30508 -1.31817 9.67443 L
C-CT--0.003600(PDBName=CB,ResName=GLN,ResNum=694_A) 0 -23.48383 -2.57114 8.71723 L
C-CT--0.064500(PDBName=CG,ResName=GLN,ResNum=694_A) 0 -24.23951 -1.99081 7.50881 L
C-C-0.695100(PDBName=CD,ResName=GLN,ResNum=694_A) 0 -23.94635 -0.48271 7.40108 L
O-O--0.608600(PDBName=OE1,ResName=GLN,ResNum=694_A) 0 -22.97095 -0.07909 6.71613 L
N-N--0.940700(PDBName=NE2,ResName=GLN,ResNum=694_A) 0 -24.72758 0.39837 8.03583 L
N-N(PDBName=N,ResName=GLU,ResNum=695_A) 0 -25.86479 -3.11364 10.96458 L
C-CT(PDBName=CA,ResName=GLU,ResNum=695_A) 0 -27.28587 -3.32315 11.27182 L
C-C(PDBName=C,ResName=GLU,ResNum=695_A) 0 -27.66752 -2.4242 12.46137 L
O-O(PDBName=O,ResName=GLU,ResNum=695_A) 0 -28.85361 -2.02952 12.60392 L
C-CT(PDBName=CB,ResName=GLU,ResNum=695_A) 0 -27.51996 -4.80188 11.63329 L
C-CT(PDBName=CG,ResName=GLU,ResNum=695_A) 0 -27.12768 -5.69137 10.43942 L
N-N--0.415700(PDBName=N,ResName=LEU,ResNum=696_A) 0 -26.72367 -2.05629 13.33553 L
C-CT--0.051800(PDBName=CA,ResName=LEU,ResNum=696_A) 0 -27.05292 -1.16323 14.45508 L
C-C-0.597300(PDBName=C,ResName=LEU,ResNum=696_A) 0 -26.92755 0.29841 13.98774 L
O-O--0.567900(PDBName=O,ResName=LEU,ResNum=696_A) 0 -27.64487 1.18999 14.5116 L
C-CT--0.110200(PDBName=CB,ResName=LEU,ResNum=696_A) 0 -26.07566 -1.4192 15.61839 L
C-CT-0.353100(PDBName=CG,ResName=LEU,ResNum=696_A) 0 -26.39767 -0.46498 16.78351 L
C-CT--0.412100(PDBName=CD1,ResName=LEU,ResNum=696_A) 0 -27.83622 -0.71369 17.27048 L
C-CT--0.412100(PDBName=CD2,ResName=LEU,ResNum=696_A) 0 -25.41249 -0.7179 17.93994 L
N-N--0.415700(PDBName=N,ResName=ILE,ResNum=697_A) 0 -26.05892 0.61971 13.02263 L
C-CT--0.059700(PDBName=CA,ResName=ILE,ResNum=697_A) 0 -25.96094 2.01025 12.55658 L
C-C-0.597300(PDBName=C,ResName=ILE,ResNum=697_A) 0 -26.94356 2.22885 11.39076 L
O-O--0.567900(PDBName=O,ResName=ILE,ResNum=697_A) 0 -27.45554 3.36298 11.20358 L
C-CT-0.130300(PDBName=CB,ResName=ILE,ResNum=697_A) 0 -24.52583 2.29381 12.07728 L
C-CT--0.043000(PDBName=CG1,ResName=ILE,ResNum=697_A) 0 -23.54358 2.07499 13.24251 L
C-CT--0.320400(PDBName=CG2,ResName=ILE,ResNum=697_A) 0 -24.4278 3.75101 11.58833 L
C-CT--0.066000(PDBName=CD1,ResName=ILE,ResNum=697_A) 0 -22.10866 2.36015 12.76329 L
N-N(PDBName=N,ResName=GLU,ResNum=698_A) 0 -27.25295 1.21286 10.57676 L
C-CT(PDBName=CD1,ResName=ILE,ResNum=700_A) 0 -26.095 3.787 16.5838 L
C-CT(PDBName=CA,ResName=PRO,ResNum=715_A) 0 -23.57621 6.36054 8.57347 L
C-C(PDBName=C,ResName=PRO,ResNum=715_A) 0 -23.06961 5.1882 7.71266 L
O-O(PDBName=O,ResName=PRO,ResNum=715_A) 0 -23.66396 4.88193 6.64642 L
C-CT(PDBName=CB,ResName=PRO,ResNum=715_A) 0 -24.58517 5.8387 9.61331 L
N-N(PDBName=N,ResName=ARG,ResNum=716_A) 0 -21.99513 4.49832 8.10484 L
C-CT(PDBName=CA,ResName=ARG,ResNum=716_A) 0 -21.45232 3.41149 7.2761 L
C-C(PDBName=C,ResName=ARG,ResNum=716_A) 0 -20.83301 2.33826 8.18594 L
O-O(PDBName=O,ResName=ARG,ResNum=716_A) 0 -20.3649 2.65239 9.31126 L
C-CT(PDBName=CB,ResName=ARG,ResNum=716_A) 0 -20.37181 3.97345 6.33332 L
C-CT(PDBName=CG,ResName=ARG,ResNum=716_A) 0 -21.00345 5.01176 5.38802 L
C-CT(PDBName=CD,ResName=ARG,ResNum=716_A) 0 -22.10196 4.32992 4.54852 L
N-N3(PDBName=NE,ResName=ARG,ResNum=716_A) 0 -22.706 5.31069 3.63558 L
N-N--0.415700(PDBName=N,ResName=ALA,ResNum=717_A) 0 -20.79372 1.06981 7.76869 L
C-CT-0.033700(PDBName=CA,ResName=ALA,ResNum=717_A) 0 -20.23174 0.02477 8.63347 L
C-C-0.597300(PDBName=C,ResName=ALA,ResNum=717_A) 0 -18.70931 -0.058 8.41021 L H 194 0. 0.
O-O--0.567900(PDBName=O,ResName=ALA,ResNum=717_A) 0 -18.21504 0.26657 7.2996 L
C-CT--0.182500(PDBName=CB,ResName=ALA,ResNum=717_A) 0 -20.88242 -1.32958 8.29521 L
N-N--0.415700(PDBName=N,ResName=LEU,ResNum=718_A) 0 -17.92535 -0.47593 9.40965 H
C-CT--0.051800(PDBName=CA,ResName=LEU,ResNum=718_A) 0 -16.45764 -0.4723 9.27061 H
C-C-0.597300(PDBName=C,ResName=LEU,ResNum=718_A) 0 -15.98927 -1.79675 8.6266 H
O-O--0.567900(PDBName=O,ResName=LEU,ResNum=718_A) 0 -16.67777 -2.84896 8.70417 H
C-CT--0.110200(PDBName=CB,ResName=LEU,ResNum=718_A) 0 -15.81013 -0.30963 10.651 H
C-CT-0.353100(PDBName=CG,ResName=LEU,ResNum=718_A) 0 -16.22836 1.01723 11.28979 H
C-CT--0.412100(PDBName=CD1,ResName=LEU,ResNum=718_A) 0 -15.58999 1.05503 12.66621 H
C-CT--0.412100(PDBName=CD2,ResName=LEU,ResNum=718_A) 0 -15.75341 2.20518 10.44095 H
N-N--0.415700(PDBName=N,ResName=SER,ResNum=719_A) 0 -14.82435 -1.77634 7.97809 L H 196 0. 0.
C-CT--0.024900(PDBName=CA,ResName=SER,ResNum=719_A) 0 -14.3331 -2.88651 7.14723 L
C-C-0.597300(PDBName=C,ResName=SER,ResNum=719_A) 0 -13.5111 -3.90773 7.9678 L
O-O--0.567900(PDBName=O,ResName=SER,ResNum=719_A) 0 -12.97835 -3.58633 9.06322 L
C-CT-0.211700(PDBName=CB,ResName=SER,ResNum=719_A) 0 -13.43094 -2.2743 6.06741 L
O-OH--0.654600(PDBName=OG,ResName=SER,ResNum=719_A) 0 -12.33627 -1.603 6.69838 L
N-N--0.415700(PDBName=N,ResName=ILE,ResNum=720_A) 0 -13.36479 -5.14484 7.46069 L
C-CT--0.059700(PDBName=CA,ResName=ILE,ResNum=720_A) 0 -12.58484 -6.19417 8.14249 L
C-C-0.597300(PDBName=C,ResName=ILE,ResNum=720_A) 0 -11.09182 -6.00226 7.81417 L
O-O--0.567900(PDBName=O,ResName=ILE,ResNum=720_A) 0 -10.21351 -6.41515 8.61523 L
C-CT-0.130300(PDBName=CB,ResName=ILE,ResNum=720_A) 0 -13.05689 -7.57531 7.64762 L
C-CT--0.043000(PDBName=CG1,ResName=ILE,ResNum=720_A) 0 -14.54701 -7.76428 7.98508 L
C-CT--0.320400(PDBName=CG2,ResName=ILE,ResNum=720_A) 0 -12.2315 -8.67899 8.33479 L
C-CT--0.066000(PDBName=CD1,ResName=ILE,ResNum=720_A) 0 -15.01564 -9.14293 7.48161 L
N-N--0.415700(PDBName=N,ResName=ILE,ResNum=721_A) 0 -10.72899 -5.37766 6.68936 L
C-CT-0.033700(PDBName=CA,ResName=ILE,ResNum=721_A) 0 -9.31179 -5.0639 6.45765 L
C-C-0.597300(PDBName=C,ResName=ILE,ResNum=721_A) 0 -9.02016 -3.75095 7.1966 L
O-O--0.567900(PDBName=O,ResName=ILE,ResNum=721_A) 0 -7.87123 -3.49035 7.63858 L
C-CT--0.182500(PDBName=CB,ResName=ILE,ResNum=721_A) 0 -9.04074 -4.91366 4.94845 L
N-N--0.415700(PDBName=N,ResName=GLN,ResNum=722_A) 0 -10.03907 -2.90765 7.37167 L
C-CT--0.003100(PDBName=CA,ResName=GLN,ResNum=722_A) 0 -9.92508 -1.732 8.23812 L
C-C-0.597300(PDBName=C,ResName=GLN,ResNum=722_A) 0 -10.30645 -2.16043 9.67062 L
O-O--0.567900(PDBName=O,ResName=GLN,ResNum=722_A) 0 -9.8595 -1.53609 10.66754 L
C-CT--0.003600(PDBName=CB,ResName=GLN,ResNum=722_A) 0 -10.8877 -0.63768 7.73716 L
C-CT--0.064500(PDBName=CG,ResName=GLN,ResNum=722_A) 0 -10.79854 0.59277 8.65836 L
C-C-0.695100(PDBName=CD,ResName=GLN,ResNum=722_A) 0 -11.76478 1.68066 8.15279 L
O-O--0.608600(PDBName=OE1,ResName=GLN,ResNum=722_A) 0 -12.02666 1.76803 6.92492 L
N-N--0.940700(PDBName=NE2,ResName=GLN,ResNum=722_A) 0 -12.32618 2.53239 9.01806 L
N-N--0.415700(PDBName=N,ResName=GLY,ResNum=723_A) 0 -11.11851 -3.21789 9.83311 L
C-CT--0.025200(PDBName=CA,ResName=GLY,ResNum=723_A) 0 -11.54843 -3.65703 11.17239 L
C-C-0.597300(PDBName=C,ResName=GLY,ResNum=723_A) 0 -10.51539 -4.64287 11.76439 L
O-O--0.567900(PDBName=O,ResName=GLY,ResNum=723_A) 0 -10.38507 -4.72867 13.01286 L
N-N(PDBName=N,ResName=ARG,ResNum=724_A) 0 -9.75052 -5.40133 10.967 L
C-CT(PDBName=CA,ResName=ARG,ResNum=724_A) 0 -8.7352 -6.29351 11.5599 L
C-C(PDBName=C,ResName=ARG,ResNum=724_A) 0 -7.46494 -5.47396 11.8455 L
O-O(PDBName=O,ResName=ARG,ResNum=724_A) 0 -6.67185 -5.82896 12.75586 L
C-CT(PDBName=CB,ResName=ARG,ResNum=724_A) 0 -8.39689 -7.44199 10.58697 L
C-CT(PDBName=CG,ResName=ARG,ResNum=724_A) 0 -9.65189 -8.29041 10.31164 L
C-CT(PDBName=CD,ResName=ARG,ResNum=724_A) 0 -9.28058 -9.44881 9.36462 L
N-N3(PDBName=NE,ResName=ARG,ResNum=724_A) 0 -10.46888 -10.27287 9.10222 L
N-N--0.415700(PDBName=N,ResName=ALA,ResNum=725_A) 0 -7.21743 -4.37754 11.12653 L
C-CT-0.033700(PDBName=CA,ResName=ALA,ResNum=725_A) 0 -6.01036 -3.5778 11.37197 L
C-C-0.597300(PDBName=C,ResName=ALA,ResNum=725_A) 0 -6.29231 -2.57249 12.50418 L
O-O--0.567900(PDBName=O,ResName=ALA,ResNum=725_A) 0 -5.3453 -2.14071 13.21151 L
C-CT--0.182500(PDBName=CB,ResName=ALA,ResNum=725_A) 0 -5.63163 -2.82528 10.08323 L
N-N--0.415700(PDBName=N,ResName=VAL,ResNum=726_A) 0 -7.54397 -2.16568 12.74383 L
C-CT--0.087500(PDBName=CA,ResName=VAL,ResNum=726_A) 0 -7.80769 -1.19995 13.82016 L
C-C-0.597300(PDBName=C,ResName=VAL,ResNum=726_A) 0 -7.98502 -1.95425 15.15146 L
O-O--0.567900(PDBName=O,ResName=VAL,ResNum=726_A) 0 -7.66511 -1.39905 16.23471 L
C-CT-0.298500(PDBName=CB,ResName=VAL,ResNum=726_A) 0 -9.09093 -0.41093 13.4983 L
C-CT--0.319200(PDBName=CG1,ResName=VAL,ResNum=726_A) 0 -9.36856 0.60115 14.62566 L
C-CT--0.319200(PDBName=CG2,ResName=VAL,ResNum=726_A) 0 -8.91327 0.33917 12.16563 L
N-N--0.415700(PDBName=N,ResName=GLY,ResNum=727_A) 0 -8.47444 -3.19894 15.15918 L
C-CT--0.025200(PDBName=CA,ResName=GLY,ResNum=727_A) 0 -8.60598 -3.92619 16.43001 L
C-C-0.597300(PDBName=C,ResName=GLY,ResNum=727_A) 0 -7.30841 -4.70988 16.70531 L
O-O--0.567900(PDBName=O,ResName=GLY,ResNum=727_A) 0 -6.94106 -4.92536 17.88951 L
N-N(PDBName=N,ResName=VAL,ResNum=728_A) 0 -6.57223 -5.1612 15.68299 L
C-CT(PDBName=CA,ResName=VAL,ResNum=728_A) 0 -5.33008 -5.90487 15.93924 L
N-N3(PDBName=N,ResName=ALA,ResNum=729_A) 0 -4.20202 -2.59705 15.94008 L
N-N3(PDBName=N,ResName=HIS,ResNum=730_A) 0 -5.06096 -1.31729 18.13236 L
C-CT(PDBName=CA,ResName=HIS,ResNum=730_A) 0 -5.05425 -1.0622 19.57994 L
C-CT(PDBName=CB,ResName=HIS,ResNum=730_A) 0 -6.50085 -0.87839 20.07529 L
C-CC(PDBName=CG,ResName=HIS,ResNum=730_A) 0 -7.14595 0.31454 19.34532 L
N-NB(PDBName=ND1,ResName=HIS,ResNum=730_A) 0 -8.44132 0.45189 19.06432 L
C-CV(PDBName=CD2,ResName=HIS,ResNum=730_A) 0 -6.50284 1.39335 18.88296 L
C-CR(PDBName=CE1,ResName=HIS,ResNum=730_A) 0 -8.55339 1.59814 18.44513 L
N-NB(PDBName=NE2,ResName=HIS,ResNum=730_A) 0 -7.39955 2.19959 18.31592 L
N-N3(PDBName=N,ResName=TYR,ResNum=731_A) 0 -4.56402 -3.39405 20.21808 L
C-C(PDBName=C1,ResName=PQN,ResNum=2001_A) 0 -15.50116 -2.43628 15.22205 H
O-OM(PDBName=O1,ResName=PQN,ResNum=2001_A) 0 -14.62428 -2.74257 16.06873 H
C-CT(PDBName=C2,ResName=PQN,ResNum=2001_A) 0 -16.02663 -0.99445 15.1406 H
C-CT(PDBName=C2M,ResName=PQN,ResNum=2001_A) 0 -14.95551 -0.02721 15.67882 H
C-CT(PDBName=C3,ResName=PQN,ResNum=2001_A) 0 -16.36161 -0.67711 13.697 H
C-C(PDBName=C4,ResName=PQN,ResNum=2001_A) 0 -17.30717 -1.6066 12.94432 H
O-OM(PDBName=O4,ResName=PQN,ResNum=2001_A) 0 -18.19597 -1.17346 12.15621 H
C-CA(PDBName=C5,ResName=PQN,ResNum=2001_A) 0 -17.05676 -3.09994 13.18743 H
C-CA(PDBName=C6,ResName=PQN,ResNum=2001_A) 0 -17.68444 -4.09119 12.44225 H
C-CA(PDBName=C7,ResName=PQN,ResNum=2001_A) 0 -17.30045 -5.43326 12.59587 H
C-CA(PDBName=C8,ResName=PQN,ResNum=2001_A) 0 -16.28261 -5.81929 13.50631 H
C-CA(PDBName=C9,ResName=PQN,ResNum=2001_A) 0 -15.66872 -4.8725 14.35249 H
C-CA(PDBName=C10,ResName=PQN,ResNum=2001_A) 0 -16.05438 -3.51385 14.26523 H
C-CT(PDBName=C11,ResName=PQN,ResNum=2001_A) 0 -17.37077 0.41231 14.05189 H
C-CM(PDBName=C12,ResName=PQN,ResNum=2001_A) 0 -16.55762 1.64486 14.50923 H
C-CM(PDBName=C13,ResName=PQN,ResNum=2001_A) 0 -16.82854 2.94035 14.18992 H
C-CT(PDBName=C14,ResName=PQN,ResNum=2001_A) 0 -17.96846 3.32566 13.22346 H
C-CT(PDBName=C15,ResName=PQN,ResNum=2001_A) 0 -15.92705 4.03003 14.81775 H
O-OW--0.834000(PDBName=O4,ResName=LHG,ResNum=5001_A) 0 -11.0791 -2.04476 3.12 L
O-OW--0.834000(PDBName=O6,ResName=LHG,ResNum=5001_A) 0 -9.1981 -0.85176 4.335 L
C-C(PDBName=C7,ResName=LHG,ResNum=5001_A) 0 -7.6671 1.45399 7.57666 L
O-OM(PDBName=O9,ResName=LHG,ResNum=5001_A) 0 -7.45619 0.63796 8.51113 L
C-CT(PDBName=C8,ResName=LHG,ResNum=5001_A) 0 -8.1859 2.86912 7.89254 L
C-CT(PDBName=CMD,ResName=CLA,ResNum=1138_A) 0 -24.015 6.518 17.8048 L
Mg-MG(PDBName=MG,ResName=CLA,ResNum=1140_A) 0 -10.33375 4.09828 17.43072 L
C-CT(PDBName=CHA,ResName=CLA,ResNum=1140_A) 0 -6.96667 4.7085 14.51973 L
C-CT(PDBName=CHC,ResName=CLA,ResNum=1140_A) 0 -10.41955 5.58764 21.36919 L
C-CT(PDBName=CHD,ResName=CLA,ResNum=1140_A) 0 -12.24738 4.7269 16.26095 L
N-(PDBName=NC,ResName=CLA,ResNum=1140_A) 0 -11.44544 4.72765 19.01306 L
C-CC(PDBName=C1C,ResName=CLA,ResNum=1140_A) 0 -11.53912 5.29724 20.31123 L
C-CT(PDBName=C2C,ResName=CLA,ResNum=1140_A) 0 -13.17072 5.62812 20.48793 L
C-CT(PDBName=C3C,ResName=CLA,ResNum=1140_A) 0 -13.81409 4.66911 19.43922 L
C-CB(PDBName=C4C,ResName=CLA,ResNum=1140_A) 0 -12.63344 4.59608 18.79509 L
C-(PDBName=CMC,ResName=CLA,ResNum=1140_A) 0 -13.9383 6.21288 21.77814 L
C-(PDBName=CAC,ResName=CLA,ResNum=1140_A) 0 -15.29424 4.38351 18.87744 L
C-CT(PDBName=CBC,ResName=CLA,ResNum=1140_A) 0 -15.79243 3.10259 19.55576 L
N-(PDBName=ND,ResName=CLA,ResNum=1140_A) 0 -9.62295 4.02693 15.52218 L
C-CB(PDBName=C1D,ResName=CLA,ResNum=1140_A) 0 -10.41474 3.69425 14.60704 L
C-CT(PDBName=C2D,ResName=CLA,ResNum=1140_A) 0 -10.42894 3.81866 13.179 L
C-CM(PDBName=C3D,ResName=CLA,ResNum=1140_A) 0 -8.89243 4.03271 13.20606 L
C-CM(PDBName=C4D,ResName=CLA,ResNum=1140_A) 0 -8.46065 4.26574 14.55562 L
C-(PDBName=CMD,ResName=CLA,ResNum=1140_A) 0 -11.63787 4.20317 12.21278 L
C-C*(PDBName=CAD,ResName=CLA,ResNum=1140_A) 0 -7.73532 4.04555 12.23444 L
O-OM(PDBName=OBD,ResName=CLA,ResNum=1140_A) 0 -7.81297 4.05081 10.97713 L
C-CT(PDBName=CBD,ResName=CLA,ResNum=1140_A) 0 -6.48519 4.01147 13.17181 L
C-C(PDBName=CGD,ResName=CLA,ResNum=1140_A) 0 -6.17401 2.51028 13.38422 L
O-OM(PDBName=O1D,ResName=CLA,ResNum=1140_A) 0 -6.76715 1.85976 14.29791 L
C-CT(PDBName=CED,ResName=CLA,ResNum=1140_A) 0 -5.935 1.14 11.6418 L
C-CT(PDBName=CBB,ResName=CLA,ResNum=1012_A) 0 -17.946 -0.426 27.8128 L
C-CT(PDBName=C2C,ResName=CLA,ResNum=1012_A) 0 -16.14154 -5.83338 28.03925 L
C-CT(PDBName=CMC,ResName=CLA,ResNum=1012_A) 0 -17.59077 -5.97234 27.53714 L
O-OW--0.834000(PDBName=O,ResName=HOH,ResNum=9102_A) 0 -17.0431 4.06324 7.914 H
O-OW--0.834000(PDBName=O,ResName=HOH,ResNum=9103_A) 0 -16.3661 1.95224 6.333 H
O-OW--0.834000(PDBName=O,ResName=HOH,ResNum=9104_A) 0 -13.8951 1.43924 6.361 H
H-HC-0.029500(PDBName=1HB,ResName=PHE,ResNum=681_A) 0 -9.29031 -0.65085 22.6524 L
H-HC-0.029500(PDBName=2HB,ResName=PHE,ResNum=681_A) 0 -10.53691 0.07977 23.65774 L
H-HA-0.133000(PDBName=HD1,ResName=PHE,ResNum=681_A) 0 -12.85083 0.11275 21.59316 L
H-HA-0.133000(PDBName=HD2,ResName=PHE,ResNum=681_A) 0 -8.86627 1.4687 21.25645 L
H-HA-0.143000(PDBName=HE1,ResName=PHE,ResNum=681_A) 0 -12.71384 0.55447 19.28325 L
H-HA-0.143000(PDBName=HE2,ResName=PHE,ResNum=681_A) 0 -9.77729 3.40231 19.89481 L
H-HA-0.129700(PDBName=HZ,ResName=PHE,ResNum=681_A) 0 -12.14538 3.1944 18.95963 L
H-H1-0.097800(PDBName=HA,ResName=PHE,ResNum=681_A) 0 -12.18576 -1.52478 22.59741 L
H-H-0.271900(PDBName=H,ResName=PHE,ResNum=681_A) 0 -10.04794 -2.36968 24.4224 L
H-H1-0.035200(PDBName=1HB,ResName=SER,ResNum=682_A) 0 -6.9767 -3.43388 21.09328 L
H-H1-0.035200(PDBName=2HB,ResName=SER,ResNum=682_A) 0 -6.9983 -4.98117 20.27864 L
H-HO-0.427500(PDBName=HG,ResName=SER,ResNum=682_A) 0 -6.42395 -5.18691 22.51059 L
H-H1-0.084300(PDBName=HA,ResName=SER,ResNum=682_A) 0 -9.03575 -3.70164 19.73866 L
H-H-0.271900(PDBName=H,ResName=SER,ResNum=682_A) 0 -9.1948 -3.38671 22.65877 L
H-HC-0.045700(PDBName=1HB,ResName=LEU,ResNum=683_A) 0 -11.54064 -8.68466 23.2822 L
H-HC-0.045700(PDBName=2HB,ResName=LEU,ResNum=683_A) 0 -11.57755 -7.03361 23.85352 L
H-HC--0.036100(PDBName=HG,ResName=LEU,ResNum=683_A) 0 -9.11839 -6.93715 23.76673 L
H-HC-0.100000(PDBName=1HD2,ResName=LEU,ResNum=683_A) 0 -7.83485 -8.99057 23.29738 L
H-HC-0.100000(PDBName=2HD2,ResName=LEU,ResNum=683_A) 0 -9.32039 -9.83747 22.93872 L
H-HC-0.100000(PDBName=3HD2,ResName=LEU,ResNum=683_A) 0 -8.79206 -8.52698 21.91094 L
H-HC-0.100000(PDBName=1HD1,ResName=LEU,ResNum=683_A) 0 -9.12307 -9.03496 25.91244 L
H-HC-0.100000(PDBName=2HD1,ResName=LEU,ResNum=683_A) 0 -10.04771 -9.30395 24.81104 L
H-HC-0.100000(PDBName=3HD1,ResName=LEU,ResNum=683_A) 0 -8.73521 -7.87475 25.29411 L
H-H1-0.092200(PDBName=HA,ResName=LEU,ResNum=683_A) 0 -10.481 -7.94818 21.18781 L
H-H-0.271900(PDBName=H,ResName=LEU,ResNum=683_A) 0 -10.29934 -5.36359 22.56946 L
H-HC-0.024100(PDBName=1HB,ResName=MET,ResNum=684_A) 0 -14.45134 -3.5871 21.38315 L
H-HC-0.024100(PDBName=2HB,ResName=MET,ResNum=684_A) 0 -15.04445 -4.64016 22.64485 L
H-H1-0.044000(PDBName=1HG,ResName=MET,ResNum=684_A) 0 -17.04648 -5.13471 21.27676 L
H-H1-0.044000(PDBName=2HG,ResName=MET,ResNum=684_A) 0 -16.45157 -4.06711 20.02734 L
H-H1-0.068400(PDBName=1HE,ResName=MET,ResNum=684_A) 0 -19.43741 -3.53039 21.52988 L
H-H1-0.068400(PDBName=2HE,ResName=MET,ResNum=684_A) 0 -19.31837 -1.81714 21.85371 L
H-H1-0.068400(PDBName=3HE,ResName=MET,ResNum=684_A) 0 -18.85921 -2.44454 20.28864 L
H-H1-0.088000(PDBName=HA,ResName=MET,ResNum=684_A) 0 -14.98994 -6.55043 21.0866 L
H-H-0.271900(PDBName=H,ResName=MET,ResNum=684_A) 0 -12.51713 -5.07727 21.69875 L
H-HC-0.029500(PDBName=1HB,ResName=PHE,ResNum=685_A) 0 -12.08204 -3.43207 16.10296 L
H-HC-0.029500(PDBName=2HB,ResName=PHE,ResNum=685_A) 0 -11.26272 -4.02216 17.53859 L
H-HA-0.133000(PDBName=HD2,ResName=PHE,ResNum=685_A) 0 -13.17423 -1.27377 16.00214 L
H-HA-0.133000(PDBName=HD1,ResName=PHE,ResNum=685_A) 0 -11.72034 -2.91103 19.82225 L
H-HA-0.143000(PDBName=HE2,ResName=PHE,ResNum=685_A) 0 -12.99482 0.97391 17.18857 L
H-HA-0.143000(PDBName=HE1,ResName=PHE,ResNum=685_A) 0 -12.02491 -0.20037 20.41599 L
H-HA-0.129700(PDBName=HZ,ResName=PHE,ResNum=685_A) 0 -14.13367 0.43264 19.42873 L
H-H1-0.097800(PDBName=HA,ResName=PHE,ResNum=685_A) 0 -14.2088 -4.34843 17.02469 L
H-H-0.271900(PDBName=H,ResName=PHE,ResNum=685_A) 0 -12.52251 -4.73964 19.3878 L
H-HC-0.045700(PDBName=1HB,ResName=LEU,ResNum=686_A) 0 -9.74596 -9.27215 16.7743 L
H-HC-0.045700(PDBName=2HB,ResName=LEU,ResNum=686_A) 0 -10.1416 -8.46635 18.27488 L
H-HC--0.036100(PDBName=HG,ResName=LEU,ResNum=686_A) 0 -9.41724 -6.31248 17.30298 L
H-HC-0.100000(PDBName=1HD2,ResName=LEU,ResNum=686_A) 0 -8.29205 -6.29874 15.10467 L
H-HC-0.100000(PDBName=2HD2,ResName=LEU,ResNum=686_A) 0 -9.95211 -6.82052 14.94781 L
H-HC-0.100000(PDBName=3HD2,ResName=LEU,ResNum=686_A) 0 -8.65956 -7.99559 14.90748 L
H-HC-0.100000(PDBName=1HD1,ResName=LEU,ResNum=686_A) 0 -6.6577 -7.49496 17.19772 L
H-HC-0.100000(PDBName=2HD1,ResName=LEU,ResNum=686_A) 0 -7.71092 -8.3863 16.70964 L
H-HC-0.100000(PDBName=3HD1,ResName=LEU,ResNum=686_A) 0 -7.59978 -6.53208 17.44978 L
H-H1-0.092200(PDBName=HA,ResName=LEU,ResNum=686_A) 0 -11.43925 -7.89595 15.59884 L
H-H-0.271900(PDBName=H,ResName=LEU,ResNum=686_A) 0 -11.661 -6.54091 18.20547 L
H-HC-0.029500(PDBName=1HB,ResName=PHE,ResNum=687_A) 0 -14.70306 -11.13433 20.35915 L
H-HC-0.029500(PDBName=2HB,ResName=PHE,ResNum=687_A) 0 -14.49275 -9.40241 20.46787 L
H-HA-0.133000(PDBName=HD1,ResName=PHE,ResNum=687_A) 0 -11.90294 -11.56197 18.95097 L
H-HA-0.133000(PDBName=HD2,ResName=PHE,ResNum=687_A) 0 -13.09853 -9.51484 22.50646 L
H-HA-0.143000(PDBName=HE1,ResName=PHE,ResNum=687_A) 0 -9.65248 -11.85793 19.94034 L
H-HA-0.143000(PDBName=HE2,ResName=PHE,ResNum=687_A) 0 -10.88096 -9.83839 23.42063 L
H-HA-0.129700(PDBName=HZ,ResName=PHE,ResNum=687_A) 0 -9.17823 -10.99499 22.15292 L
H-H1-0.097800(PDBName=HA,ResName=PHE,ResNum=687_A) 0 -13.61143 -11.13236 18.1453 L
H-H-0.271900(PDBName=H,ResName=PHE,ResNum=687_A) 0 -13.06317 -8.3059 18.75172 L
H-H1-0.035200(PDBName=1HB,ResName=SER,ResNum=688_A) 0 -17.59391 -7.91777 18.06709 L
H-H1-0.035200(PDBName=2HB,ResName=SER,ResNum=688_A) 0 -18.63807 -7.74381 16.67669 L
H-HO-0.427500(PDBName=HG,ResName=SER,ResNum=688_A) 0 -17.21245 -5.93779 16.93254 L
H-H1-0.084300(PDBName=HA,ResName=SER,ResNum=688_A) 0 -17.62477 -9.99545 16.73198 L
H-H-0.271900(PDBName=H,ResName=SER,ResNum=688_A) 0 -14.8948 -8.94851 16.33291 L
H-H1-0.069800(PDBName=1HA,ResName=GLY,ResNum=689_A) 0 -18.8471 -9.18242 12.50665 L
H-H1-0.069800(PDBName=2HA,ResName=GLY,ResNum=689_A) 0 -17.27308 -8.44091 12.34992 L
H-H-0.271900(PDBName=H,ResName=GLY,ResNum=689_A) 0 -18.74305 -7.89272 14.84845 L
H-HC-0.032700(PDBName=1HB,ResName=ARG,ResNum=690_A) 0 -17.57141 -4.30446 10.13017 L
H-HC-0.032700(PDBName=2HB,ResName=ARG,ResNum=690_A) 0 -19.04041 -3.57901 9.52328 L
H-HC-0.028500(PDBName=1HG,ResName=ARG,ResNum=690_A) 0 -19.45046 -5.57621 8.12847 L
H-HC-0.028500(PDBName=2HG,ResName=ARG,ResNum=690_A) 0 -17.97903 -6.29919 8.73351 L
H-H1-0.068700(PDBName=1HD,ResName=ARG,ResNum=690_A) 0 -17.59259 -5.24578 6.53574 L
H-H1-0.068700(PDBName=2HD,ResName=ARG,ResNum=690_A) 0 -16.67264 -4.43279 7.77921 L
H-H-0.345600(PDBName=HE,ResName=ARG,ResNum=690_A) 0 -18.09944 -2.53597 7.58191 L
H-H-0.447800(PDBName=1HH1,ResName=ARG,ResNum=690_A) 0 -19.08841 -5.30886 5.6522 L
H-H-0.447800(PDBName=2HH1,ResName=ARG,ResNum=690_A) 0 -20.22565 -4.41946 4.69529 L
H-H-0.447800(PDBName=1HH2,ResName=ARG,ResNum=690_A) 0 -19.6208 -1.34727 6.29906 L
H-H-0.447800(PDBName=2HH2,ResName=ARG,ResNum=690_A) 0 -20.52996 -2.15393 5.06507 L
H-H1-0.156000(PDBName=HA,ResName=ARG,ResNum=690_A) 0 -19.43749 -4.64118 11.71706 L
H-H-0.274700(PDBName=H,ResName=ARG,ResNum=690_A) 0 -18.13168 -6.98503 10.51042 L
H-H1-0.069800(PDBName=1HA,ResName=GLY,ResNum=691_A) 0 -22.99695 -7.93078 10.23517 L
H-H1-0.069800(PDBName=2HA,ResName=GLY,ResNum=691_A) 0 -23.04642 -6.3902 9.41632 L
H-H-0.271900(PDBName=H,ResName=GLY,ResNum=691_A) 0 -20.93421 -7.31854 11.26475 L
H-HC-0.029500(PDBName=1HB,ResName=TYR,ResNum=692_A) 0 -22.52858 -6.30399 15.31019 L
H-HC-0.029500(PDBName=2HB,ResName=TYR,ResNum=692_A) 0 -23.71398 -7.55218 15.00833 L
H-HA-0.169900(PDBName=HD1,ResName=TYR,ResNum=692_A) 0 -25.9518 -7.46131 16.03294 L
H-HA-0.169900(PDBName=HD2,ResName=TYR,ResNum=692_A) 0 -23.07162 -4.41628 16.86421 L
H-HA-0.165600(PDBName=HE1,ResName=TYR,ResNum=692_A) 0 -27.2767 -6.67802 17.90467 L
H-HA-0.165600(PDBName=HE2,ResName=TYR,ResNum=692_A) 0 -24.439 -3.68326 18.73076 L
H-HO-0.399200(PDBName=HH,ResName=TYR,ResNum=692_A) 0 -26.14838 -4.33002 20.19688 L
H-H1-0.087600(PDBName=HA,ResName=TYR,ResNum=692_A) 0 -25.04447 -5.95633 13.6733 L
H-H-0.271900(PDBName=H,ResName=TYR,ResNum=692_A) 0 -22.29545 -6.64375 12.87173 L
H-HC-0.033900(PDBName=1HB,ResName=TRP,ResNum=693_A) 0 -20.66244 -0.98548 13.403 L
H-HC-0.033900(PDBName=2HB,ResName=TRP,ResNum=693_A) 0 -20.44857 -2.47232 12.5076 L
H-H4-0.206200(PDBName=HD1,ResName=TRP,ResNum=693_A) 0 -19.6741 -4.67457 13.94613 L
H-H-0.341200(PDBName=HE1,ResName=TRP,ResNum=693_A) 0 -18.63464 -4.90165 16.27877 L
H-HA-0.170000(PDBName=HE3,ResName=TRP,ResNum=693_A) 0 -20.6779 -0.07124 15.63018 L
H-HA-0.144700(PDBName=HZ3,ResName=TRP,ResNum=693_A) 0 -19.97754 0.57487 17.89091 L
H-HA-0.157200(PDBName=HZ2,ResName=TRP,ResNum=693_A) 0 -18.29485 -3.30974 18.50276 L
H-HA-0.141700(PDBName=HH2,ResName=TRP,ResNum=693_A) 0 -18.77585 -1.05423 19.33409 L
H-H1-0.112300(PDBName=HA,ResName=TRP,ResNum=693_A) 0 -22.75504 -1.87891 14.37217 L
H-H-0.271900(PDBName=H,ResName=TRP,ResNum=693_A) 0 -21.93881 -4.36711 13.03829 L
H-HC-0.017100(PDBName=1HB,ResName=GLN,ResNum=694_A) 0 -23.68285 -3.61959 8.795 L
H-HC-0.017100(PDBName=2HB,ResName=GLN,ResNum=694_A) 0 -22.43278 -2.41683 8.58863 L
H-HC-0.035200(PDBName=1HG,ResName=GLN,ResNum=694_A) 0 -25.29061 -2.14238 7.63903 L
H-HC-0.035200(PDBName=2HG,ResName=GLN,ResNum=694_A) 0 -23.91658 -2.48221 6.61497 L
H-H-0.425100(PDBName=1HE2,ResName=GLN,ResNum=694_A) 0 -24.53686 1.37749 7.96509 L
H-H-0.425100(PDBName=2HE2,ResName=GLN,ResNum=694_A) 0 -25.50217 0.078 8.58119 L
H-H1-0.085000(PDBName=HA,ResName=GLN,ResNum=694_A) 0 -23.76035 -0.81285 9.91465 L
H-H-0.271900(PDBName=H,ResName=GLN,ResNum=694_A) 0 -22.90524 -3.35472 11.13127 L
H-HC-0.045700(PDBName=1HB,ResName=LEU,ResNum=696_A) 0 -25.07391 -1.24481 15.28514 L
H-HC-0.045700(PDBName=2HB,ResName=LEU,ResNum=696_A) 0 -26.17084 -2.43246 15.94849 L
H-HC--0.036100(PDBName=HG,ResName=LEU,ResNum=696_A) 0 -26.30403 0.54783 16.45076 L
H-HC-0.100000(PDBName=1HD1,ResName=LEU,ResNum=696_A) 0 -28.05844 -0.04974 18.0796 L
H-HC-0.100000(PDBName=2HD1,ResName=LEU,ResNum=696_A) 0 -28.52013 -0.53798 16.46672 L
H-HC-0.100000(PDBName=3HD1,ResName=LEU,ResNum=696_A) 0 -27.92964 -1.72602 17.6037 L
H-HC-0.100000(PDBName=1HD2,ResName=LEU,ResNum=696_A) 0 -25.63435 -0.05419 18.74931 L
H-HC-0.100000(PDBName=2HD2,ResName=LEU,ResNum=696_A) 0 -25.50578 -1.73033 18.27291 L
H-HC-0.100000(PDBName=3HD2,ResName=LEU,ResNum=696_A) 0 -24.41236 -0.5447 17.60069 L
H-H1-0.092200(PDBName=HA,ResName=LEU,ResNum=696_A) 0 -28.05567 -1.34638 14.78053 L
H-H-0.271900(PDBName=H,ResName=LEU,ResNum=696_A) 0 -25.78579 -2.38465 13.22159 L
H-HC-0.018700(PDBName=HB,ResName=ILE,ResNum=697_A) 0 -24.27978 1.63093 11.27423 L
H-HC-0.088200(PDBName=1HG2,ResName=ILE,ResNum=697_A) 0 -23.43061 3.94945 11.25505 L
H-HC-0.088200(PDBName=2HG2,ResName=ILE,ResNum=697_A) 0 -24.67402 4.41387 12.39139 L
H-HC-0.088200(PDBName=3HG2,ResName=ILE,ResNum=697_A) 0 -25.11111 3.90218 10.77881 L
H-HC-0.023600(PDBName=1HG1,ResName=ILE,ResNum=697_A) 0 -23.61206 1.0623 13.5817 L
H-HC-0.023600(PDBName=2HG1,ResName=ILE,ResNum=697_A) 0 -23.78976 2.73739 14.04585 L
H-HC-0.018600(PDBName=1HD1,ResName=ILE,ResNum=697_A) 0 -21.42551 2.20842 13.57262 L
H-HC-0.018600(PDBName=2HD1,ResName=ILE,ResNum=697_A) 0 -22.04068 3.37271 12.42412 L
H-HC-0.018600(PDBName=3HD1,ResName=ILE,ResNum=697_A) 0 -21.86288 1.69757 11.95993 L
H-H1-0.086900(PDBName=HA,ResName=ILE,ResNum=697_A) 0 -26.20569 2.67365 13.35945 L
H-H-0.271900(PDBName=H,ResName=ILE,ResNum=697_A) 0 -25.47793 -0.086 12.61731 L
H-HC-0.060300(PDBName=1HB,ResName=ALA,ResNum=717_A) 0 -21.93895 -1.26691 8.45235 L
H-HC-0.060300(PDBName=2HB,ResName=ALA,ResNum=717_A) 0 -20.68739 -1.57331 7.2718 L
H-HC-0.060300(PDBName=3HB,ResName=ALA,ResNum=717_A) 0 -20.47161 -2.08889 8.92782 L
H-H1-0.082300(PDBName=HA,ResName=ALA,ResNum=717_A) 0 -20.42457 0.26557 9.65804 L
H-H-0.271900(PDBName=H,ResName=ALA,ResNum=717_A) 0 -21.14489 0.83226 6.86252 L
H-HC-0.045700(PDBName=1HB,ResName=LEU,ResNum=718_A) 0 -14.7416 -0.32916 10.5519 H
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H-HC--0.036100(PDBName=HG,ResName=LEU,ResNum=718_A) 0 -17.28095 1.05714 11.38834 H
H-HC-0.100000(PDBName=1HD2,ResName=LEU,ResNum=718_A) 0 -16.03288 3.11841 10.92394 H
H-HC-0.100000(PDBName=2HD2,ResName=LEU,ResNum=718_A) 0 -14.68373 2.17343 10.33967 H
H-HC-0.100000(PDBName=3HD2,ResName=LEU,ResNum=718_A) 0 -16.20497 2.1496 9.47923 H
H-HC-0.100000(PDBName=1HD1,ResName=LEU,ResNum=718_A) 0 -15.8582 1.94461 13.18168 H
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H-H1-0.092200(PDBName=HA,ResName=LEU,ResNum=718_A) 0 -16.15611 0.34213 8.64632 H
H-H-0.271900(PDBName=H,ResName=LEU,ResNum=718_A) 0 -18.34062 -0.79514 10.26115 H
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H-H1-0.035200(PDBName=2HB,ResName=SER,ResNum=719_A) 0 -13.05698 -3.04784 5.43011 L
H-HO-0.427500(PDBName=HG,ResName=SER,ResNum=719_A) 0 -11.76981 -1.214 6.02973 L
H-H1-0.084300(PDBName=HA,ResName=SER,ResNum=719_A) 0 -15.15738 -3.39672 6.694 L
H-H-0.271900(PDBName=H,ResName=SER,ResNum=719_A) 0 -14.25852 -0.95644 8.05424 L
H-HC-0.018700(PDBName=HB,ResName=ILE,ResNum=720_A) 0 -12.92094 -7.63739 6.58821 L
H-HC-0.088200(PDBName=1HG2,ResName=ILE,ResNum=720_A) 0 -12.36536 -8.61782 9.39434 L
H-HC-0.088200(PDBName=2HG2,ResName=ILE,ResNum=720_A) 0 -12.55918 -9.63704 7.98845 L
H-HC-0.088200(PDBName=3HG2,ResName=ILE,ResNum=720_A) 0 -11.1959 -8.5494 8.09797 L
H-HC-0.023600(PDBName=1HG1,ResName=ILE,ResNum=720_A) 0 -15.12036 -6.99711 7.50872 L
H-HC-0.023600(PDBName=2HG1,ResName=ILE,ResNum=720_A) 0 -14.68246 -7.70596 9.04449 L
H-HC-0.018600(PDBName=1HD1,ResName=ILE,ResNum=720_A) 0 -16.05074 -9.27508 7.71595 L
H-HC-0.018600(PDBName=2HD1,ResName=ILE,ResNum=720_A) 0 -14.87937 -9.20083 6.42148 L
H-HC-0.018600(PDBName=3HD1,ResName=ILE,ResNum=720_A) 0 -14.44106 -9.9108 7.95667 L
H-H1-0.086900(PDBName=HA,ResName=ILE,ResNum=720_A) 0 -12.72137 -6.12484 9.20178 L
H-H-0.271900(PDBName=H,ResName=ILE,ResNum=720_A) 0 -13.78929 -5.35541 6.58082 L
H-HC-0.060300(PDBName=1HB,ResName=ILE,ResNum=721_A) 0 -8.01115 -4.66663 4.794 L
H-HC-0.060300(PDBName=2HB,ResName=ILE,ResNum=721_A) 0 -9.65786 -4.13492 4.55093 L
H-HC-0.060300(PDBName=3HB,ResName=ILE,ResNum=721_A) 0 -9.26496 -5.83456 4.45197 L
H-H1-0.082300(PDBName=HA,ResName=ILE,ResNum=721_A) 0 -8.69032 -5.84186 6.84884 L
H-H-0.271900(PDBName=H,ResName=ILE,ResNum=721_A) 0 -11.41949 -5.10695 6.01885 L
H-HC-0.017100(PDBName=1HB,ResName=GLN,ResNum=722_A) 0 -11.88913 -1.01458 7.74425 L
H-HC-0.017100(PDBName=2HB,ResName=GLN,ResNum=722_A) 0 -10.61904 -0.3565 6.74018 L
H-HC-0.035200(PDBName=1HG,ResName=GLN,ResNum=722_A) 0 -9.7982 0.97246 8.65225 L
H-HC-0.035200(PDBName=2HG,ResName=GLN,ResNum=722_A) 0 -11.06727 0.31214 9.6552 L
H-H-0.425100(PDBName=1HE2,ResName=GLN,ResNum=722_A) 0 -12.95356 3.23831 8.68904 L
H-H-0.425100(PDBName=2HE2,ResName=GLN,ResNum=722_A) 0 -12.11872 2.4632 9.99375 L
H-H1-0.085000(PDBName=HA,ResName=GLN,ResNum=722_A) 0 -8.924 -1.35409 8.22743 L
H-H-0.271900(PDBName=H,ResName=GLN,ResNum=722_A) 0 -10.90772 -3.09104 6.91175 L
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H-H1-0.069800(PDBName=2HA,ResName=GLY,ResNum=723_A) 0 -11.63154 -2.8078 11.81767 L
H-H-0.271900(PDBName=H,ResName=GLY,ResNum=723_A) 0 -11.4362 -3.71928 9.02804 L
H-HC-0.060300(PDBName=1HB,ResName=ALA,ResNum=725_A) 0 -4.75485 -2.23742 10.25817 L
H-HC-0.060300(PDBName=2HB,ResName=ALA,ResNum=725_A) 0 -5.43822 -3.53053 9.30212 L
H-HC-0.060300(PDBName=3HB,ResName=ALA,ResNum=725_A) 0 -6.43856 -2.18499 9.79396 L
H-H1-0.082300(PDBName=HA,ResName=ALA,ResNum=725_A) 0 -5.20202 -4.21622 11.66182 L
H-H-0.271900(PDBName=H,ResName=ALA,ResNum=725_A) 0 -7.8641 -4.09366 10.41864 L
H-HC--0.029700(PDBName=HB,ResName=VAL,ResNum=726_A) 0 -9.91477 -1.08912 13.41782 L
H-HC-0.079100(PDBName=1HG1,ResName=VAL,ResNum=726_A) 0 -10.2611 1.1476 14.4025 L
H-HC-0.079100(PDBName=2HG1,ResName=VAL,ResNum=726_A) 0 -9.49232 0.07882 15.55141 L
H-HC-0.079100(PDBName=3HG1,ResName=VAL,ResNum=726_A) 0 -8.54555 1.27998 14.70647 L
H-HC-0.079100(PDBName=1HG2,ResName=VAL,ResNum=726_A) 0 -9.80584 0.88545 11.94229 L
H-HC-0.079100(PDBName=2HG2,ResName=VAL,ResNum=726_A) 0 -8.09013 1.01784 12.24504 L
H-HC-0.079100(PDBName=3HG2,ResName=VAL,ResNum=726_A) 0 -8.72093 -0.36501 11.38321 L
H-H1-0.096900(PDBName=HA,ResName=VAL,ResNum=726_A) 0 -6.98212 -0.52455 13.90446 L
H-H-0.271900(PDBName=H,ResName=VAL,ResNum=726_A) 0 -8.30024 -2.52286 12.19556 L
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H-H-0.271900(PDBName=H,ResName=GLY,ResNum=727_A) 0 -8.7486 -3.63486 14.30198 L
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H-HC(PDBName=2HA,ResName=THR,ResNum=45_A) 0 -17.2304 8.63788 5.67938 L
H-H1(PDBName=HB,ResName=THR,ResNum=45_A) 0 -17.62511 6.93473 7.42557 L
H-HO(PDBName=HG1,ResName=THR,ResNum=45_A) 0 -19.35776 5.43933 7.06659 L
H-HC(PDBName=1HG2,ResName=THR,ResNum=45_A) 0 -19.92717 7.60255 8.01597 L
H-HC(PDBName=2HG2,ResName=THR,ResNum=45_A) 0 -19.01809 8.97255 7.42449 L
H-HC(PDBName=3HG2,ResName=THR,ResNum=45_A) 0 -20.17766 8.17928 6.38564 L
H-H1(PDBName=1HA,ResName=THR,ResNum=46_A) 0 -15.10362 4.72926 4.31893 L
H-H1(PDBName=2HA,ResName=THR,ResNum=46_A) 0 -15.37054 5.26007 2.67602 L
H-H1(PDBName=HB,ResName=THR,ResNum=46_A) 0 -17.22211 3.63861 2.45586 L
H-HO(PDBName=HG1,ResName=THR,ResNum=46_A) 0 -17.517 2.13454 4.19332 L
H-HC(PDBName=1HG2,ResName=THR,ResNum=46_A) 0 -15.85884 1.58099 2.50444 L
H-HC(PDBName=2HG2,ResName=THR,ResNum=46_A) 0 -14.93968 2.91683 1.85339 L
H-HC(PDBName=3HG2,ResName=THR,ResNum=46_A) 0 -14.67164 2.39128 3.4981 L
H-HC(PDBName=1HB,ResName=TRP,ResNum=49_A) 0 -10.67445 4.5175 6.71821 L
H-HC(PDBName=2HB,ResName=TRP,ResNum=49_A) 0 -11.53421 5.59798 5.64735 L
H-HC(PDBName=3HB,ResName=TRP,ResNum=49_A) 0 -11.94817 3.90107 5.69311 L
H-H4(PDBName=HD1,ResName=TRP,ResNum=49_A) 0 -14.52122 4.36487 6.50845 L
H-H(PDBName=HE1,ResName=TRP,ResNum=49_A) 0 -15.49628 5.11298 8.75854 L
H-HA(PDBName=HE3,ResName=TRP,ResNum=49_A) 0 -10.27308 5.91068 8.65363 L
H-HA(PDBName=HZ2,ResName=TRP,ResNum=49_A) 0 -14.55264 6.20902 11.10598 L
H-HA(PDBName=HZ3,ResName=TRP,ResNum=49_A) 0 -10.32315 6.81978 10.93154 L
H-HA(PDBName=HH2,ResName=TRP,ResNum=49_A) 0 -12.47635 6.96956 12.16425 L
H-HC(PDBName=1HE1,ResName=PHE,ResNum=592_A) 0 -4.86019 -8.02627 12.96513 L
H-HC(PDBName=2HE1,ResName=PHE,ResNum=592_A) 0 -6.50214 -7.19658 12.74095 L
H-HC(PDBName=1HZ,ResName=PHE,ResNum=592_A) 0 -5.98486 -10.10042 13.52605 L
H-HC(PDBName=2HZ,ResName=PHE,ResNum=592_A) 0 -7.62681 -9.27073 13.30187 L
H-HW-0.417000(PDBName=1H,ResName=VAL,ResNum=678_A) 0 -6.50298 -0.92196 23.343 L
H-HW-0.417000(PDBName=2H,ResName=VAL,ResNum=678_A) 0 -6.94092 -2.42728 23.343 L
H-H1(PDBName=1H,ResName=PHE,ResNum=679_A) 0 -6.38014 -3.92597 25.15403 L
H-H1(PDBName=2H,ResName=PHE,ResNum=679_A) 0 -8.13382 -3.57616 25.64077 L
H-HC-0.112300(PDBName=1HA,ResName=ALA,ResNum=680_A) 0 -11.88028 -3.42974 26.56756 L
H-HC-0.112300(PDBName=2HA,ResName=ALA,ResNum=680_A) 0 -11.98305 -4.98646 25.78008 L
H-HC-0.112300(PDBName=3HA,ResName=ALA,ResNum=680_A) 0 -10.45306 -4.14266 25.85297 L
H-H1(PDBName=HA,ResName=GLU,ResNum=695_A) 0 -27.88612 -3.06593 10.42418 L
H-HC(PDBName=1HB,ResName=GLU,ResNum=695_A) 0 -28.55345 -4.95264 11.86577 L
H-HC(PDBName=2HB,ResName=GLU,ResNum=695_A) 0 -26.92196 -5.06033 12.48219 L
H-HC(PDBName=1HG,ResName=GLU,ResNum=695_A) 0 -27.29107 -6.71842 10.69116 L
H-HC(PDBName=2HG,ResName=GLU,ResNum=695_A) 0 -27.72538 -5.43274 9.59048 L
H-HC(PDBName=3HG,ResName=GLU,ResNum=695_A) 0 -26.09412 -5.54111 10.20711 L
H-H(PDBName=H,ResName=GLU,ResNum=698_A) 0 -26.84534 0.31146 10.72395 L
H-HC(PDBName=1HD1,ResName=ILE,ResNum=700_A) 0 -25.20799 3.86509 17.17711 L
H-HC(PDBName=2HD1,ResName=ILE,ResNum=700_A) 0 -26.90392 3.44487 17.19495 L
H-HC(PDBName=3HD1,ResName=ILE,ResNum=700_A) 0 -26.33696 4.74622 16.17606 L
H-HC(PDBName=4HD1,ResName=ILE,ResNum=700_A) 0 -25.93113 3.09182 15.78708 L
H-HC(PDBName=1HA,ResName=PRO,ResNum=715_A) 0 -24.05208 7.08429 7.94523 L
H-HC(PDBName=2HA,ResName=PRO,ResNum=715_A) 0 -22.74922 6.81473 9.07824 L
H-HC(PDBName=1HB,ResName=PRO,ResNum=715_A) 0 -24.93552 6.65461 10.21051 L
H-HC(PDBName=2HB,ResName=PRO,ResNum=715_A) 0 -25.41266 5.38331 9.11085 L
H-HC(PDBName=3HB,ResName=PRO,ResNum=715_A) 0 -24.10782 5.11589 10.2418 L
H-H1(PDBName=HA,ResName=ARG,ResNum=716_A) 0 -22.23723 2.97272 6.69626 L
H-HC(PDBName=1HB,ResName=ARG,ResNum=716_A) 0 -19.9552 3.17705 5.75326 L
H-HC(PDBName=2HB,ResName=ARG,ResNum=716_A) 0 -19.59972 4.43512 6.91287 L
H-HC(PDBName=1HG,ResName=ARG,ResNum=716_A) 0 -20.25122 5.40644 4.73769 L
H-HC(PDBName=2HG,ResName=ARG,ResNum=716_A) 0 -21.43111 5.80704 5.96201 L
H-H1(PDBName=1HD,ResName=ARG,ResNum=716_A) 0 -22.85508 3.93653 5.19857 L
H-H1(PDBName=2HD,ResName=ARG,ResNum=716_A) 0 -21.67042 3.53289 3.97876 L
H-H(PDBName=1HE,ResName=ARG,ResNum=716_A) 0 -23.41579 4.86474 3.08992 L
H-H(PDBName=2HE,ResName=ARG,ResNum=716_A) 0 -23.11125 6.05475 4.16597 L
H-H1(PDBName=HA,ResName=ARG,ResNum=724_A) 0 -9.10599 -6.70619 12.47478 L
H-HC(PDBName=1HB,ResName=ARG,ResNum=724_A) 0 -7.64441 -8.06298 11.0268 L
H-HC(PDBName=2HB,ResName=ARG,ResNum=724_A) 0 -8.03274 -7.03488 9.66697 L
H-HC(PDBName=1HG,ResName=ARG,ResNum=724_A) 0 -10.40585 -7.6813 9.85864 L
H-HC(PDBName=2HG,ResName=ARG,ResNum=724_A) 0 -10.02259 -8.68929 11.23281 L
H-H1(PDBName=1HD,ResName=ARG,ResNum=724_A) 0 -8.52394 -10.05239 9.82186 L
H-H1(PDBName=2HD,ResName=ARG,ResNum=724_A) 0 -8.91121 -9.05159 8.44241 L
H-H(PDBName=1HE,ResName=ARG,ResNum=724_A) 0 -10.2233 -11.0264 8.49183 L
H-H(PDBName=2HE,ResName=ARG,ResNum=724_A) 0 -11.17537 -9.71183 8.67183 L
H-H1(PDBName=1HA,ResName=VAL,ResNum=728_A) 0 -4.37451 -6.08511 15.49258 L
H-H1(PDBName=2HA,ResName=VAL,ResNum=728_A) 0 -5.67877 -6.51659 15.13345 L
H-H1(PDBName=3HA,ResName=VAL,ResNum=728_A) 0 -4.92662 -4.92698 16.10057 L
H-H(PDBName=1H,ResName=ALA,ResNum=729_A) 0 -3.68006 -1.80634 15.6202 L
H-H(PDBName=2H,ResName=ALA,ResNum=729_A) 0 -3.92496 -2.82375 16.87379 L
H-H(PDBName=3H,ResName=ALA,ResNum=729_A) 0 -4.02496 -3.37786 15.34094 L
H-H(PDBName=1H,ResName=HIS,ResNum=730_A) 0 -4.12178 -1.43678 17.8105 L
H-H(PDBName=2H,ResName=HIS,ResNum=730_A) 0 -5.47931 -0.54184 17.65937 L
H-H1(PDBName=1HA,ResName=HIS,ResNum=730_A) 0 -4.49208 -0.17468 19.78304 L
H-H1(PDBName=2HA,ResName=HIS,ResNum=730_A) 0 -4.60647 -1.89164 20.0864 L
H-HC(PDBName=1HB,ResName=HIS,ResNum=730_A) 0 -6.49588 -0.69167 21.12887 L
H-HC(PDBName=2HB,ResName=HIS,ResNum=730_A) 0 -7.06273 -1.76624 19.87305 L
H-H4(PDBName=HD2,ResName=HIS,ResNum=730_A) 0 -5.45119 1.57651 18.9559 L
H-H5(PDBName=HE1,ResName=HIS,ResNum=730_A) 0 -9.47945 1.99674 18.08664 L
H-H(PDBName=1H,ResName=TYR,ResNum=731_A) 0 -4.04206 -2.60334 19.8982 L
H-H(PDBName=2H,ResName=TYR,ResNum=731_A) 0 -4.28696 -3.62075 21.15179 L
H-H(PDBName=3H,ResName=TYR,ResNum=731_A) 0 -4.38696 -4.17486 19.61894 L
H-HC(PDBName=H2,ResName=PQN,ResNum=2001_A) 0 -16.90521 -0.8972 15.73561 H
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H-HC(PDBName=2H2M,ResName=PQN,ResNum=2001_A) 0 -14.06044 -0.07673 15.08677 H
H-HC(PDBName=3H2M,ResName=PQN,ResNum=2001_A) 0 -15.32843 0.98108 15.65151 H
H-HC(PDBName=H3,ResName=PQN,ResNum=2001_A) 0 -15.63138 -1.42776 13.40035 H
H-HA(PDBName=H6,ResName=PQN,ResNum=2001_A) 0 -18.44667 -3.81893 11.73972 H
H-HA(PDBName=H7,ResName=PQN,ResNum=2001_A) 0 -17.77816 -6.18226 12.00134 H
H-HA(PDBName=H8,ResName=PQN,ResNum=2001_A) 0 -15.98414 -6.86206 13.56055 H
H-HA(PDBName=H9,ResName=PQN,ResNum=2001_A) 0 -14.92127 -5.1953 15.057 H
H-HC(PDBName=1H11,ResName=PQN,ResNum=2001_A) 0 -18.02443 0.1014 14.84326 H
H-HC(PDBName=2H11,ResName=PQN,ResNum=2001_A) 0 -17.94912 0.61669 13.18452 H
H-HC(PDBName=H12,ResName=PQN,ResNum=2001_A) 0 -15.69576 1.47127 15.1192 H
H-HC(PDBName=1H14,ResName=PQN,ResNum=2001_A) 0 -18.87112 3.49265 13.77569 H
H-HC(PDBName=2H14,ResName=PQN,ResNum=2001_A) 0 -17.7039 4.22178 12.69673 H
H-HC(PDBName=3H14,ResName=PQN,ResNum=2001_A) 0 -18.12207 2.53163 12.52409 H
H-HC(PDBName=1H15,ResName=PQN,ResNum=2001_A) 0 -15.07683 4.19218 14.19016 H
H-HC(PDBName=2H15,ResName=PQN,ResNum=2001_A) 0 -15.60366 3.70098 15.78424 H
H-HW-0.417000(PDBName=1H4,ResName=LHG,ResNum=5001_A) 0 -10.32798 -1.44696 3.12 L
H-HW-0.417000(PDBName=2H4,ResName=LHG,ResNum=5001_A) 0 -10.76592 -2.95228 3.12 L
H-HW-0.417000(PDBName=1H6,ResName=LHG,ResNum=5001_A) 0 -8.44698 -0.25396 4.335 L
H-HW-0.417000(PDBName=2H6,ResName=LHG,ResNum=5001_A) 0 -8.88492 -1.75928 4.335 L
H-H1(PDBName=H7,ResName=LHG,ResNum=5001_A) 0 -7.48596 1.16462 6.56259 L
H-HC(PDBName=1H8,ResName=LHG,ResNum=5001_A) 0 -8.1401 3.86654 7.50788 L
H-HC(PDBName=2H8,ResName=LHG,ResNum=5001_A) 0 -7.15996 3.05471 8.13313 L
H-HC(PDBName=3H8,ResName=LHG,ResNum=5001_A) 0 -8.79279 2.70307 7.02707 L
H-HC(PDBName=1HMD,ResName=CLA,ResNum=1138_A) 0 -23.12799 6.59609 18.39811 L
H-HC(PDBName=2HMD,ResName=CLA,ResNum=1138_A) 0 -24.82392 6.17587 18.41595 L
H-HC(PDBName=3HMD,ResName=CLA,ResNum=1138_A) 0 -24.25696 7.47722 17.39706 L
H-HC(PDBName=4HMD,ResName=CLA,ResNum=1138_A) 0 -23.85113 5.82282 17.00808 L
H-HC(PDBName=1HHA,ResName=CLA,ResNum=1140_A) 0 -6.35317 4.44718 15.37632 L
H-HC(PDBName=2HHA,ResName=CLA,ResNum=1140_A) 0 -6.94122 5.77974 14.42415 L
H-HC(PDBName=1HHC,ResName=CLA,ResNum=1140_A) 0 -9.37424 5.83147 21.43547 L
H-HC(PDBName=2HHC,ResName=CLA,ResNum=1140_A) 0 -10.03777 4.63457 21.0701 L
H-HC(PDBName=3HHC,ResName=CLA,ResNum=1140_A) 0 -10.49851 6.582 20.99291 L
H-HC(PDBName=1HHD,ResName=CLA,ResNum=1140_A) 0 -12.96938 3.99646 15.96594 L
H-HC(PDBName=2HHD,ResName=CLA,ResNum=1140_A) 0 -12.38631 5.7592 16.02262 L
H-(PDBName=H2C,ResName=CLA,ResNum=1140_A) 0 -13.48732 5.29822 21.37272 L
H-(PDBName=H3C,ResName=CLA,ResNum=1140_A) 0 -14.48899 5.12406 18.87358 L
H-HC(PDBName=1HMC,ResName=CLA,ResNum=1140_A) 0 -13.83765 7.27465 21.70657 L
H-HC(PDBName=2HMC,ResName=CLA,ResNum=1140_A) 0 -15.00075 6.15093 21.87537 L
H-HC(PDBName=3HMC,ResName=CLA,ResNum=1140_A) 0 -13.73257 6.26629 22.83026 L
H-HC(PDBName=1HAC,ResName=CLA,ResNum=1140_A) 0 -15.5304 4.02752 17.89569 L
H-HC(PDBName=2HAC,ResName=CLA,ResNum=1140_A) 0 -16.22111 4.90667 19.06205 L
H-HC(PDBName=1HBC,ResName=CLA,ResNum=1140_A) 0 -16.6436 3.32125 20.16183 L
H-HC(PDBName=2HBC,ResName=CLA,ResNum=1140_A) 0 -16.06852 2.39793 18.79145 L
H-HC(PDBName=3HBC,ResName=CLA,ResNum=1140_A) 0 -15.01331 2.68666 20.16085 L
H-(PDBName=H2D,ResName=CLA,ResNum=1140_A) 0 -10.89716 4.6646 12.94908 L
H-HC(PDBName=1HMD,ResName=CLA,ResNum=1140_A) 0 -11.46937 4.65384 11.1783 L
H-HC(PDBName=2HMD,ResName=CLA,ResNum=1140_A) 0 -12.67118 4.48733 12.46883 L
H-HC(PDBName=3HMD,ResName=CLA,ResNum=1140_A) 0 -12.07753 3.32073 11.92641 L
H-HC(PDBName=HBD,ResName=CLA,ResNum=1140_A) 0 -5.60473 4.50035 12.7842 L
H-H1(PDBName=HGD,ResName=CLA,ResNum=1140_A) 0 -5.45889 2.02754 12.75262 L
H-HC(PDBName=1HED,ResName=CLA,ResNum=1140_A) 0 -5.04799 1.21809 12.23511 L
H-HC(PDBName=2HED,ResName=CLA,ResNum=1140_A) 0 -6.74392 0.79787 12.25295 L
H-HC(PDBName=3HED,ResName=CLA,ResNum=1140_A) 0 -6.17696 2.09922 11.23406 L
H-HC(PDBName=4HED,ResName=CLA,ResNum=1140_A) 0 -5.77113 0.44482 10.84508 L
H-HC(PDBName=1HBB,ResName=CLA,ResNum=1012_A) 0 -17.05899 -0.34791 28.40611 L
H-HC(PDBName=2HBB,ResName=CLA,ResNum=1012_A) 0 -18.75492 -0.76813 28.42395 L
H-HC(PDBName=3HBB,ResName=CLA,ResNum=1012_A) 0 -18.18796 0.53322 27.40506 L
H-HC(PDBName=4HBB,ResName=CLA,ResNum=1012_A) 0 -17.78213 -1.12118 27.01608 L
H-HC(PDBName=1H2C,ResName=CLA,ResNum=1012_A) 0 -16.1295 -5.86952 29.10858 L
H-HC(PDBName=2H2C,ResName=CLA,ResNum=1012_A) 0 -15.55031 -6.63513 27.64864 L
H-HC(PDBName=3H2C,ResName=CLA,ResNum=1012_A) 0 -15.73785 -4.89899 27.7094 L
H-HC(PDBName=1HMC,ResName=CLA,ResNum=1012_A) 0 -18.11188 -5.99568 26.60319 L
H-HC(PDBName=2HMC,ResName=CLA,ResNum=1012_A) 0 -17.49837 -4.92309 27.34902 L
H-HC(PDBName=3HMC,ResName=CLA,ResNum=1012_A) 0 -17.27779 -6.96186 27.27678 L
H-HW-0.417000(PDBName=1H,ResName=HOH,ResNum=9102_A) 0 -16.29198 4.66104 7.914 H
H-HW-0.417000(PDBName=2H,ResName=HOH,ResNum=9102_A) 0 -16.72992 3.15572 7.914 H
H-HW-0.417000(PDBName=1H,ResName=HOH,ResNum=9103_A) 0 -15.61498 2.55004 6.333 H
H-HW-0.417000(PDBName=2H,ResName=HOH,ResNum=9103_A) 0 -16.05292 1.04472 6.333 H
H-HW-0.417000(PDBName=1H,ResName=HOH,ResNum=9104_A) 0 -13.14398 2.03704 6.361 H
H-HW-0.417000(PDBName=2H,ResName=HOH,ResNum=9104_A) 0 -13.58192 0.53172 6.361 H
H-HC 0 -16.47339 4.94626 14.92069 H
Add virtual bond connecting atoms H677 and H470 Dist= 3.65D+00.
Add virtual bond connecting atoms H677 and O322 Dist= 3.82D+00.
Add virtual bond connecting atoms H677 and H678 Dist= 3.83D+00.
Add virtual bond connecting atoms H678 and O323 Dist= 3.87D+00.
Add virtual bond connecting atoms H679 and O323 Dist= 4.15D+00.
I= 2 IAn= 6 Valence= 5.
JB= 1 J= 1 IAn= 6 IBT= 1 Dist= 1.54D+00
JB= 2 J= 3 IAn= 8 IBT= 2 Dist= 1.26D+00
JB= 3 J= 7 IAn= 7 IBT=12 Dist= 1.34D+00
I= 13 IAn= 6 Valence= 5.
JB= 1 J= 12 IAn= 6 IBT= 1 Dist= 1.54D+00
JB= 2 J= 14 IAn= 6 IBT= 2 Dist= 1.36D+00
JB= 3 J= 15 IAn= 6 IBT=12 Dist= 1.39D+00
I= 14 IAn= 6 Valence= 5.
JB= 1 J= 13 IAn= 6 IBT= 2 Dist= 1.36D+00
JB= 2 J= 16 IAn= 7 IBT=12 Dist= 1.35D+00
JB= 3 J= 542 IAn= 1 IBT= 1 Dist= 1.07D+00
I= 15 IAn= 6 Valence= 5.
JB= 1 J= 13 IAn= 6 IBT=12 Dist= 1.39D+00
JB= 2 J= 17 IAn= 6 IBT= 2 Dist= 1.32D+00
JB= 3 J= 18 IAn= 6 IBT=12 Dist= 1.39D+00
I= 16 IAn= 7 Valence= 4.
JB= 1 J= 14 IAn= 6 IBT=12 Dist= 1.35D+00
JB= 2 J= 17 IAn= 6 IBT=12 Dist= 1.34D+00
JB= 3 J= 543 IAn= 1 IBT= 1 Dist= 1.00D+00
I= 17 IAn= 6 Valence= 5.
JB= 1 J= 15 IAn= 6 IBT= 2 Dist= 1.32D+00
JB= 2 J= 16 IAn= 7 IBT=12 Dist= 1.34D+00
JB= 3 J= 19 IAn= 6 IBT=12 Dist= 1.39D+00
I= 18 IAn= 6 Valence= 5.
JB= 1 J= 15 IAn= 6 IBT=12 Dist= 1.39D+00
JB= 2 J= 20 IAn= 6 IBT= 2 Dist= 1.36D+00
JB= 3 J= 544 IAn= 1 IBT= 1 Dist= 1.07D+00
I= 19 IAn= 6 Valence= 5.
JB= 1 J= 17 IAn= 6 IBT=12 Dist= 1.39D+00
JB= 2 J= 21 IAn= 6 IBT= 2 Dist= 1.37D+00
JB= 3 J= 545 IAn= 1 IBT= 1 Dist= 1.07D+00
I= 20 IAn= 6 Valence= 5.
JB= 1 J= 18 IAn= 6 IBT= 2 Dist= 1.36D+00
JB= 2 J= 21 IAn= 6 IBT=12 Dist= 1.42D+00
JB= 3 J= 546 IAn= 1 IBT= 1 Dist= 1.07D+00
I= 21 IAn= 6 Valence= 5.
JB= 1 J= 19 IAn= 6 IBT= 2 Dist= 1.37D+00
JB= 2 J= 20 IAn= 6 IBT=12 Dist= 1.42D+00
JB= 3 J= 547 IAn= 1 IBT= 1 Dist= 1.07D+00
I= 28 IAn= 6 Valence= 5.
JB= 1 J= 27 IAn= 6 IBT= 1 Dist= 1.54D+00
JB= 2 J= 29 IAn= 8 IBT= 2 Dist= 1.26D+00
JB= 3 J= 30 IAn= 7 IBT=22 Dist= 1.34D+00
I= 30 IAn= 7 Valence= 4.
JB= 1 J= 28 IAn= 6 IBT=12 Dist= 1.34D+00
JB= 2 J= 31 IAn= 6 IBT= 1 Dist= 1.48D+00
JB= 3 J= 332 IAn= 1 IBT= 1 Dist= 9.98D-01
I= 32 IAn= 6 Valence= 5.
JB= 1 J= 31 IAn= 6 IBT= 1 Dist= 1.53D+00
JB= 2 J= 33 IAn= 8 IBT= 2 Dist= 1.26D+00
JB= 3 J= 41 IAn= 7 IBT=22 Dist= 1.34D+00
I= 35 IAn= 6 Valence= 5.
JB= 1 J= 34 IAn= 6 IBT= 1 Dist= 1.58D+00
JB= 2 J= 36 IAn= 6 IBT= 2 Dist= 1.37D+00
JB= 3 J= 37 IAn= 6 IBT= 2 Dist= 1.40D+00
I= 36 IAn= 6 Valence= 6.
JB= 1 J= 35 IAn= 6 IBT= 2 Dist= 1.37D+00
JB= 2 J= 38 IAn= 6 IBT= 2 Dist= 1.36D+00
JB= 3 J= 326 IAn= 1 IBT= 1 Dist= 1.06D+00
JB= 4 J= 363 IAn= 1 IBT= 1 Dist= 1.04D+00
I= 37 IAn= 6 Valence= 5.
JB= 1 J= 35 IAn= 6 IBT= 2 Dist= 1.40D+00
JB= 2 J= 39 IAn= 6 IBT= 2 Dist= 1.43D+00
JB= 3 J= 327 IAn= 1 IBT= 1 Dist= 1.08D+00
I= 38 IAn= 6 Valence= 5.
JB= 1 J= 36 IAn= 6 IBT= 2 Dist= 1.36D+00
JB= 2 J= 40 IAn= 6 IBT= 2 Dist= 1.37D+00
JB= 3 J= 328 IAn= 1 IBT= 1 Dist= 1.00D+00
I= 39 IAn= 6 Valence= 5.
JB= 1 J= 37 IAn= 6 IBT= 2 Dist= 1.43D+00
JB= 2 J= 40 IAn= 6 IBT= 2 Dist= 1.40D+00
JB= 3 J= 329 IAn= 1 IBT= 1 Dist= 1.09D+00
I= 40 IAn= 6 Valence= 5.
JB= 1 J= 38 IAn= 6 IBT= 2 Dist= 1.37D+00
JB= 2 J= 39 IAn= 6 IBT= 2 Dist= 1.40D+00
JB= 3 J= 330 IAn= 1 IBT= 1 Dist= 1.10D+00
I= 41 IAn= 7 Valence= 4.
JB= 1 J= 32 IAn= 6 IBT=12 Dist= 1.34D+00
JB= 2 J= 42 IAn= 6 IBT= 1 Dist= 1.47D+00
JB= 3 J= 337 IAn= 1 IBT= 1 Dist= 9.99D-01
I= 43 IAn= 6 Valence= 5.
JB= 1 J= 42 IAn= 6 IBT= 1 Dist= 1.54D+00
JB= 2 J= 44 IAn= 8 IBT= 2 Dist= 1.26D+00
JB= 3 J= 47 IAn= 7 IBT=22 Dist= 1.34D+00
I= 47 IAn= 7 Valence= 4.
JB= 1 J= 43 IAn= 6 IBT=12 Dist= 1.34D+00
JB= 2 J= 48 IAn= 6 IBT= 1 Dist= 1.46D+00
JB= 3 J= 348 IAn= 1 IBT= 1 Dist= 1.00D+00
I= 49 IAn= 6 Valence= 5.
JB= 1 J= 48 IAn= 6 IBT= 1 Dist= 1.54D+00
JB= 2 J= 50 IAn= 8 IBT= 2 Dist= 1.26D+00
JB= 3 J= 55 IAn= 7 IBT=22 Dist= 1.34D+00
I= 55 IAn= 7 Valence= 4.
JB= 1 J= 49 IAn= 6 IBT=12 Dist= 1.34D+00
JB= 2 J= 56 IAn= 6 IBT= 1 Dist= 1.47D+00
JB= 3 J= 357 IAn= 1 IBT= 1 Dist= 1.00D+00
I= 57 IAn= 6 Valence= 5.
JB= 1 J= 56 IAn= 6 IBT= 1 Dist= 1.53D+00
JB= 2 J= 58 IAn= 8 IBT= 2 Dist= 1.26D+00
JB= 3 J= 63 IAn= 7 IBT=22 Dist= 1.32D+00
I= 63 IAn= 7 Valence= 4.
JB= 1 J= 57 IAn= 6 IBT=12 Dist= 1.32D+00
JB= 2 J= 64 IAn= 6 IBT= 1 Dist= 1.46D+00
JB= 3 J= 366 IAn= 1 IBT= 1 Dist= 9.99D-01
I= 65 IAn= 6 Valence= 5.
JB= 1 J= 64 IAn= 6 IBT= 1 Dist= 1.54D+00
JB= 2 J= 66 IAn= 8 IBT= 2 Dist= 1.26D+00
JB= 3 J= 74 IAn= 7 IBT=22 Dist= 1.34D+00
I= 68 IAn= 6 Valence= 5.
JB= 1 J= 67 IAn= 6 IBT= 1 Dist= 1.54D+00
JB= 2 J= 69 IAn= 6 IBT= 2 Dist= 1.40D+00
JB= 3 J= 70 IAn= 6 IBT=12 Dist= 1.44D+00
I= 69 IAn= 6 Valence= 5.
JB= 1 J= 68 IAn= 6 IBT= 2 Dist= 1.40D+00
JB= 2 J= 71 IAn= 6 IBT= 2 Dist= 1.37D+00
JB= 3 J= 361 IAn= 1 IBT= 1 Dist= 1.09D+00
I= 70 IAn= 6 Valence= 5.
JB= 1 J= 68 IAn= 6 IBT=12 Dist= 1.44D+00
JB= 2 J= 72 IAn= 6 IBT= 2 Dist= 1.34D+00
JB= 3 J= 360 IAn= 1 IBT= 1 Dist= 1.10D+00
I= 71 IAn= 6 Valence= 5.
JB= 1 J= 69 IAn= 6 IBT= 2 Dist= 1.37D+00
JB= 2 J= 73 IAn= 6 IBT= 2 Dist= 1.37D+00
JB= 3 J= 363 IAn= 1 IBT= 1 Dist= 1.07D+00
I= 72 IAn= 6 Valence= 5.
JB= 1 J= 70 IAn= 6 IBT= 2 Dist= 1.34D+00
JB= 2 J= 73 IAn= 6 IBT= 2 Dist= 1.32D+00
JB= 3 J= 362 IAn= 1 IBT= 1 Dist= 1.08D+00
I= 73 IAn= 6 Valence= 6.
JB= 1 J= 71 IAn= 6 IBT= 2 Dist= 1.37D+00
JB= 2 J= 72 IAn= 6 IBT= 2 Dist= 1.32D+00
JB= 3 J= 328 IAn= 1 IBT= 1 Dist= 9.68D-01
JB= 4 J= 364 IAn= 1 IBT= 1 Dist= 1.06D+00
I= 74 IAn= 7 Valence= 4.
JB= 1 J= 65 IAn= 6 IBT=12 Dist= 1.34D+00
JB= 2 J= 75 IAn= 6 IBT= 1 Dist= 1.47D+00
JB= 3 J= 377 IAn= 1 IBT= 1 Dist= 9.96D-01
I= 76 IAn= 6 Valence= 5.
JB= 1 J= 75 IAn= 6 IBT= 1 Dist= 1.54D+00
JB= 2 J= 77 IAn= 8 IBT= 2 Dist= 1.26D+00
JB= 3 J= 82 IAn= 7 IBT=22 Dist= 1.34D+00
I= 82 IAn= 7 Valence= 4.
JB= 1 J= 76 IAn= 6 IBT=12 Dist= 1.34D+00
JB= 2 J= 83 IAn= 6 IBT= 1 Dist= 1.47D+00
JB= 3 J= 386 IAn= 1 IBT= 1 Dist= 1.00D+00
I= 84 IAn= 6 Valence= 5.
JB= 1 J= 83 IAn= 6 IBT= 1 Dist= 1.54D+00
JB= 2 J= 85 IAn= 8 IBT= 2 Dist= 1.26D+00
JB= 3 J= 93 IAn= 7 IBT=22 Dist= 1.34D+00
I= 89 IAn= 6 Valence= 5.
JB= 1 J= 87 IAn= 6 IBT=12 Dist= 1.40D+00
JB= 2 J= 91 IAn= 6 IBT= 2 Dist= 1.36D+00
JB= 3 J= 381 IAn= 1 IBT= 1 Dist= 1.07D+00
I= 90 IAn= 6 Valence= 5.
JB= 1 J= 88 IAn= 6 IBT=12 Dist= 1.40D+00
JB= 2 J= 92 IAn= 6 IBT= 2 Dist= 1.36D+00
JB= 3 J= 382 IAn= 1 IBT= 1 Dist= 1.07D+00
I= 91 IAn= 6 Valence= 5.
JB= 1 J= 89 IAn= 6 IBT= 2 Dist= 1.36D+00
JB= 2 J= 92 IAn= 6 IBT= 2 Dist= 1.36D+00
JB= 3 J= 383 IAn= 1 IBT= 1 Dist= 1.07D+00
I= 92 IAn= 6 Valence= 5.
JB= 1 J= 90 IAn= 6 IBT= 2 Dist= 1.36D+00
JB= 2 J= 91 IAn= 6 IBT= 2 Dist= 1.36D+00
JB= 3 J= 384 IAn= 1 IBT= 1 Dist= 1.07D+00
I= 93 IAn= 7 Valence= 4.
JB= 1 J= 84 IAn= 6 IBT=12 Dist= 1.34D+00
JB= 2 J= 94 IAn= 6 IBT= 1 Dist= 1.47D+00
JB= 3 J= 391 IAn= 1 IBT= 1 Dist= 1.00D+00
I= 95 IAn= 6 Valence= 5.
JB= 1 J= 94 IAn= 6 IBT= 1 Dist= 1.54D+00
JB= 2 J= 96 IAn= 8 IBT= 2 Dist= 1.26D+00
JB= 3 J= 99 IAn= 7 IBT=22 Dist= 1.34D+00
I= 99 IAn= 7 Valence= 4.
JB= 1 J= 95 IAn= 6 IBT=12 Dist= 1.34D+00
JB= 2 J= 100 IAn= 6 IBT= 1 Dist= 1.47D+00
JB= 3 J= 394 IAn= 1 IBT= 1 Dist= 1.00D+00
I= 101 IAn= 6 Valence= 5.
JB= 1 J= 100 IAn= 6 IBT= 1 Dist= 1.54D+00
JB= 2 J= 102 IAn= 8 IBT= 2 Dist= 1.26D+00
JB= 3 J= 103 IAn= 7 IBT=22 Dist= 1.34D+00
I= 103 IAn= 7 Valence= 4.
JB= 1 J= 101 IAn= 6 IBT=12 Dist= 1.34D+00
JB= 2 J= 104 IAn= 6 IBT= 1 Dist= 1.47D+00
JB= 3 J= 407 IAn= 1 IBT= 1 Dist= 1.00D+00
I= 105 IAn= 6 Valence= 5.
JB= 1 J= 104 IAn= 6 IBT= 1 Dist= 1.54D+00
JB= 2 J= 106 IAn= 8 IBT= 2 Dist= 1.26D+00
JB= 3 J= 114 IAn= 7 IBT=22 Dist= 1.34D+00
I= 110 IAn= 7 Valence= 4.
JB= 1 J= 109 IAn= 6 IBT= 1 Dist= 1.47D+00
JB= 2 J= 111 IAn= 6 IBT=12 Dist= 1.34D+00
JB= 3 J= 401 IAn= 1 IBT= 1 Dist= 1.00D+00
I= 111 IAn= 6 Valence= 5.
JB= 1 J= 110 IAn= 7 IBT=12 Dist= 1.34D+00
JB= 2 J= 112 IAn= 7 IBT=12 Dist= 1.34D+00
JB= 3 J= 113 IAn= 7 IBT=12 Dist= 1.34D+00
I= 112 IAn= 7 Valence= 4.
JB= 1 J= 111 IAn= 6 IBT=12 Dist= 1.34D+00
JB= 2 J= 402 IAn= 1 IBT= 1 Dist= 1.00D+00
JB= 3 J= 403 IAn= 1 IBT= 1 Dist= 1.00D+00
I= 113 IAn= 7 Valence= 4.
JB= 1 J= 111 IAn= 6 IBT=12 Dist= 1.34D+00
JB= 2 J= 404 IAn= 1 IBT= 1 Dist= 1.00D+00
JB= 3 J= 405 IAn= 1 IBT= 1 Dist= 1.00D+00
I= 114 IAn= 7 Valence= 4.
JB= 1 J= 105 IAn= 6 IBT=12 Dist= 1.34D+00
JB= 2 J= 115 IAn= 6 IBT= 1 Dist= 1.47D+00
JB= 3 J= 410 IAn= 1 IBT= 1 Dist= 1.00D+00
I= 116 IAn= 6 Valence= 5.
JB= 1 J= 115 IAn= 6 IBT= 1 Dist= 1.54D+00
JB= 2 J= 117 IAn= 8 IBT= 2 Dist= 1.26D+00
JB= 3 J= 118 IAn= 7 IBT=22 Dist= 1.34D+00
I= 118 IAn= 7 Valence= 4.
JB= 1 J= 116 IAn= 6 IBT=12 Dist= 1.34D+00
JB= 2 J= 119 IAn= 6 IBT= 1 Dist= 1.47D+00
JB= 3 J= 419 IAn= 1 IBT= 1 Dist= 1.00D+00
I= 120 IAn= 6 Valence= 5.
JB= 1 J= 119 IAn= 6 IBT= 1 Dist= 1.54D+00
JB= 2 J= 121 IAn= 8 IBT= 2 Dist= 1.26D+00
JB= 3 J= 130 IAn= 7 IBT=22 Dist= 1.34D+00
I= 124 IAn= 6 Valence= 5.
JB= 1 J= 123 IAn= 6 IBT=12 Dist= 1.40D+00
JB= 2 J= 126 IAn= 6 IBT= 2 Dist= 1.35D+00
JB= 3 J= 413 IAn= 1 IBT= 1 Dist= 1.07D+00
I= 125 IAn= 6 Valence= 5.
JB= 1 J= 123 IAn= 6 IBT=12 Dist= 1.40D+00
JB= 2 J= 127 IAn= 6 IBT= 2 Dist= 1.36D+00
JB= 3 J= 414 IAn= 1 IBT= 1 Dist= 1.07D+00
I= 126 IAn= 6 Valence= 5.
JB= 1 J= 124 IAn= 6 IBT= 2 Dist= 1.35D+00
JB= 2 J= 128 IAn= 6 IBT= 2 Dist= 1.36D+00
JB= 3 J= 415 IAn= 1 IBT= 1 Dist= 1.07D+00
I= 127 IAn= 6 Valence= 5.
JB= 1 J= 125 IAn= 6 IBT= 2 Dist= 1.36D+00
JB= 2 J= 128 IAn= 6 IBT= 2 Dist= 1.36D+00
JB= 3 J= 416 IAn= 1 IBT= 1 Dist= 1.07D+00
I= 128 IAn= 6 Valence= 5.
JB= 1 J= 126 IAn= 6 IBT= 2 Dist= 1.36D+00
JB= 2 J= 127 IAn= 6 IBT= 2 Dist= 1.36D+00
JB= 3 J= 129 IAn= 8 IBT= 1 Dist= 1.43D+00
I= 130 IAn= 7 Valence= 4.
JB= 1 J= 120 IAn= 6 IBT=12 Dist= 1.34D+00
JB= 2 J= 131 IAn= 6 IBT= 1 Dist= 1.47D+00
JB= 3 J= 429 IAn= 1 IBT= 1 Dist= 1.00D+00
I= 132 IAn= 6 Valence= 5.
JB= 1 J= 131 IAn= 6 IBT= 1 Dist= 1.54D+00
JB= 2 J= 133 IAn= 8 IBT= 2 Dist= 1.26D+00
JB= 3 J= 144 IAn= 7 IBT=22 Dist= 1.34D+00
I= 135 IAn= 6 Valence= 5.
JB= 1 J= 134 IAn= 6 IBT= 1 Dist= 1.54D+00
JB= 2 J= 136 IAn= 6 IBT= 2 Dist= 1.36D+00
JB= 3 J= 137 IAn= 6 IBT=12 Dist= 1.39D+00
I= 136 IAn= 6 Valence= 5.
JB= 1 J= 135 IAn= 6 IBT= 2 Dist= 1.36D+00
JB= 2 J= 138 IAn= 7 IBT=12 Dist= 1.35D+00
JB= 3 J= 422 IAn= 1 IBT= 1 Dist= 1.07D+00
I= 137 IAn= 6 Valence= 5.
JB= 1 J= 135 IAn= 6 IBT=12 Dist= 1.39D+00
JB= 2 J= 139 IAn= 6 IBT= 2 Dist= 1.32D+00
JB= 3 J= 140 IAn= 6 IBT=12 Dist= 1.39D+00
I= 138 IAn= 7 Valence= 4.
JB= 1 J= 136 IAn= 6 IBT=12 Dist= 1.35D+00
JB= 2 J= 139 IAn= 6 IBT=12 Dist= 1.34D+00
JB= 3 J= 423 IAn= 1 IBT= 1 Dist= 1.00D+00
I= 139 IAn= 6 Valence= 5.
JB= 1 J= 137 IAn= 6 IBT= 2 Dist= 1.32D+00
JB= 2 J= 138 IAn= 7 IBT=12 Dist= 1.34D+00
JB= 3 J= 141 IAn= 6 IBT=12 Dist= 1.39D+00
I= 140 IAn= 6 Valence= 5.
JB= 1 J= 137 IAn= 6 IBT=12 Dist= 1.39D+00
JB= 2 J= 142 IAn= 6 IBT= 2 Dist= 1.37D+00
JB= 3 J= 424 IAn= 1 IBT= 1 Dist= 1.07D+00
I= 141 IAn= 6 Valence= 5.
JB= 1 J= 139 IAn= 6 IBT=12 Dist= 1.39D+00
JB= 2 J= 143 IAn= 6 IBT= 2 Dist= 1.37D+00
JB= 3 J= 426 IAn= 1 IBT= 1 Dist= 1.07D+00
I= 142 IAn= 6 Valence= 5.
JB= 1 J= 140 IAn= 6 IBT= 2 Dist= 1.37D+00
JB= 2 J= 143 IAn= 6 IBT=12 Dist= 1.42D+00
JB= 3 J= 425 IAn= 1 IBT= 1 Dist= 1.07D+00
I= 143 IAn= 6 Valence= 5.
JB= 1 J= 141 IAn= 6 IBT= 2 Dist= 1.37D+00
JB= 2 J= 142 IAn= 6 IBT=12 Dist= 1.42D+00
JB= 3 J= 427 IAn= 1 IBT= 1 Dist= 1.07D+00
I= 144 IAn= 7 Valence= 4.
JB= 1 J= 132 IAn= 6 IBT=12 Dist= 1.34D+00
JB= 2 J= 145 IAn= 6 IBT= 1 Dist= 1.47D+00
JB= 3 J= 437 IAn= 1 IBT= 1 Dist= 1.00D+00
I= 146 IAn= 6 Valence= 5.
JB= 1 J= 145 IAn= 6 IBT= 1 Dist= 1.54D+00
JB= 2 J= 147 IAn= 8 IBT= 2 Dist= 1.26D+00
JB= 3 J= 153 IAn= 7 IBT=12 Dist= 1.34D+00
I= 150 IAn= 6 Valence= 5.
JB= 1 J= 149 IAn= 6 IBT= 1 Dist= 1.54D+00
JB= 2 J= 151 IAn= 8 IBT= 2 Dist= 1.26D+00
JB= 3 J= 152 IAn= 7 IBT=22 Dist= 1.34D+00
I= 152 IAn= 7 Valence= 4.
JB= 1 J= 150 IAn= 6 IBT=12 Dist= 1.34D+00
JB= 2 J= 434 IAn= 1 IBT= 1 Dist= 1.00D+00
JB= 3 J= 435 IAn= 1 IBT= 1 Dist= 1.00D+00
I= 155 IAn= 6 Valence= 5.
JB= 1 J= 154 IAn= 6 IBT= 1 Dist= 1.54D+00
JB= 2 J= 156 IAn= 8 IBT= 2 Dist= 1.26D+00
JB= 3 J= 159 IAn= 7 IBT=22 Dist= 1.34D+00
I= 159 IAn= 7 Valence= 4.
JB= 1 J= 155 IAn= 6 IBT=12 Dist= 1.34D+00
JB= 2 J= 160 IAn= 6 IBT= 1 Dist= 1.47D+00
JB= 3 J= 448 IAn= 1 IBT= 1 Dist= 1.00D+00
I= 161 IAn= 6 Valence= 5.
JB= 1 J= 160 IAn= 6 IBT= 1 Dist= 1.54D+00
JB= 2 J= 162 IAn= 8 IBT= 2 Dist= 1.26D+00
JB= 3 J= 167 IAn= 7 IBT=22 Dist= 1.34D+00
I= 167 IAn= 7 Valence= 4.
JB= 1 J= 161 IAn= 6 IBT=12 Dist= 1.34D+00
JB= 2 J= 168 IAn= 6 IBT= 1 Dist= 1.47D+00
JB= 3 J= 459 IAn= 1 IBT= 1 Dist= 1.00D+00
I= 169 IAn= 6 Valence= 5.
JB= 1 J= 168 IAn= 6 IBT= 1 Dist= 1.54D+00
JB= 2 J= 170 IAn= 8 IBT= 2 Dist= 1.26D+00
JB= 3 J= 175 IAn= 7 IBT=12 Dist= 1.34D+00
I= 178 IAn= 6 Valence= 5.
JB= 1 J= 177 IAn= 6 IBT= 1 Dist= 1.54D+00
JB= 2 J= 179 IAn= 8 IBT= 2 Dist= 1.26D+00
JB= 3 J= 181 IAn= 7 IBT=12 Dist= 1.34D+00
I= 183 IAn= 6 Valence= 5.
JB= 1 J= 182 IAn= 6 IBT= 1 Dist= 1.54D+00
JB= 2 J= 184 IAn= 8 IBT= 2 Dist= 1.26D+00
JB= 3 J= 189 IAn= 7 IBT=22 Dist= 1.34D+00
I= 189 IAn= 7 Valence= 4.
JB= 1 J= 183 IAn= 6 IBT=12 Dist= 1.34D+00
JB= 2 J= 190 IAn= 6 IBT= 1 Dist= 1.47D+00
JB= 3 J= 464 IAn= 1 IBT= 1 Dist= 1.00D+00
I= 191 IAn= 6 Valence= 5.
JB= 1 J= 190 IAn= 6 IBT= 1 Dist= 1.54D+00
JB= 2 J= 192 IAn= 8 IBT= 2 Dist= 1.26D+00
JB= 3 J= 194 IAn= 7 IBT=22 Dist= 1.34D+00
I= 194 IAn= 7 Valence= 4.
JB= 1 J= 191 IAn= 6 IBT=12 Dist= 1.34D+00
JB= 2 J= 195 IAn= 6 IBT= 1 Dist= 1.47D+00
JB= 3 J= 475 IAn= 1 IBT= 1 Dist= 1.00D+00
I= 196 IAn= 6 Valence= 5.
JB= 1 J= 195 IAn= 6 IBT= 1 Dist= 1.55D+00
JB= 2 J= 197 IAn= 8 IBT= 2 Dist= 1.26D+00
JB= 3 J= 202 IAn= 7 IBT=22 Dist= 1.33D+00
I= 202 IAn= 7 Valence= 4.
JB= 1 J= 196 IAn= 6 IBT=12 Dist= 1.33D+00
JB= 2 J= 203 IAn= 6 IBT= 1 Dist= 1.47D+00
JB= 3 J= 480 IAn= 1 IBT= 1 Dist= 9.99D-01
I= 204 IAn= 6 Valence= 5.
JB= 1 J= 203 IAn= 6 IBT= 1 Dist= 1.55D+00
JB= 2 J= 205 IAn= 8 IBT= 2 Dist= 1.26D+00
JB= 3 J= 208 IAn= 7 IBT=22 Dist= 1.34D+00
I= 208 IAn= 7 Valence= 4.
JB= 1 J= 204 IAn= 6 IBT=12 Dist= 1.34D+00
JB= 2 J= 209 IAn= 6 IBT= 1 Dist= 1.47D+00
JB= 3 J= 491 IAn= 1 IBT= 1 Dist= 9.99D-01
I= 210 IAn= 6 Valence= 5.
JB= 1 J= 209 IAn= 6 IBT= 1 Dist= 1.54D+00
JB= 2 J= 211 IAn= 8 IBT= 2 Dist= 1.26D+00
JB= 3 J= 216 IAn= 7 IBT=22 Dist= 1.34D+00
I= 216 IAn= 7 Valence= 4.
JB= 1 J= 210 IAn= 6 IBT=12 Dist= 1.34D+00
JB= 2 J= 217 IAn= 6 IBT= 1 Dist= 1.47D+00
JB= 3 J= 496 IAn= 1 IBT= 1 Dist= 1.00D+00
I= 218 IAn= 6 Valence= 5.
JB= 1 J= 217 IAn= 6 IBT= 1 Dist= 1.53D+00
JB= 2 J= 219 IAn= 8 IBT= 2 Dist= 1.26D+00
JB= 3 J= 221 IAn= 7 IBT=22 Dist= 1.33D+00
I= 221 IAn= 7 Valence= 4.
JB= 1 J= 218 IAn= 6 IBT=12 Dist= 1.33D+00
JB= 2 J= 222 IAn= 6 IBT= 1 Dist= 1.46D+00
JB= 3 J= 504 IAn= 1 IBT= 1 Dist= 1.00D+00
I= 223 IAn= 6 Valence= 5.
JB= 1 J= 222 IAn= 6 IBT= 1 Dist= 1.54D+00
JB= 2 J= 224 IAn= 8 IBT= 2 Dist= 1.26D+00
JB= 3 J= 230 IAn= 7 IBT=22 Dist= 1.34D+00
I= 227 IAn= 6 Valence= 5.
JB= 1 J= 226 IAn= 6 IBT= 1 Dist= 1.54D+00
JB= 2 J= 228 IAn= 8 IBT= 2 Dist= 1.26D+00
JB= 3 J= 229 IAn= 7 IBT=22 Dist= 1.34D+00
I= 229 IAn= 7 Valence= 4.
JB= 1 J= 227 IAn= 6 IBT=12 Dist= 1.34D+00
JB= 2 J= 501 IAn= 1 IBT= 1 Dist= 1.00D+00
JB= 3 J= 502 IAn= 1 IBT= 1 Dist= 1.00D+00
I= 230 IAn= 7 Valence= 4.
JB= 1 J= 223 IAn= 6 IBT=12 Dist= 1.34D+00
JB= 2 J= 231 IAn= 6 IBT= 1 Dist= 1.47D+00
JB= 3 J= 507 IAn= 1 IBT= 1 Dist= 1.00D+00
I= 232 IAn= 6 Valence= 5.
JB= 1 J= 231 IAn= 6 IBT= 1 Dist= 1.55D+00
JB= 2 J= 233 IAn= 8 IBT= 2 Dist= 1.26D+00
JB= 3 J= 234 IAn= 7 IBT=12 Dist= 1.34D+00
I= 236 IAn= 6 Valence= 5.
JB= 1 J= 235 IAn= 6 IBT= 1 Dist= 1.54D+00
JB= 2 J= 237 IAn= 8 IBT= 2 Dist= 1.26D+00
JB= 3 J= 242 IAn= 7 IBT=22 Dist= 1.33D+00
I= 242 IAn= 7 Valence= 4.
JB= 1 J= 236 IAn= 6 IBT=12 Dist= 1.33D+00
JB= 2 J= 243 IAn= 6 IBT= 1 Dist= 1.47D+00
JB= 3 J= 512 IAn= 1 IBT= 1 Dist= 1.00D+00
I= 244 IAn= 6 Valence= 5.
JB= 1 J= 243 IAn= 6 IBT= 1 Dist= 1.54D+00
JB= 2 J= 245 IAn= 8 IBT= 2 Dist= 1.26D+00
JB= 3 J= 247 IAn= 7 IBT=22 Dist= 1.34D+00
I= 247 IAn= 7 Valence= 4.
JB= 1 J= 244 IAn= 6 IBT=12 Dist= 1.34D+00
JB= 2 J= 248 IAn= 6 IBT= 1 Dist= 1.47D+00
JB= 3 J= 521 IAn= 1 IBT= 1 Dist= 1.00D+00
I= 249 IAn= 6 Valence= 5.
JB= 1 J= 248 IAn= 6 IBT= 1 Dist= 1.54D+00
JB= 2 J= 250 IAn= 8 IBT= 2 Dist= 1.26D+00
JB= 3 J= 254 IAn= 7 IBT=22 Dist= 1.34D+00
I= 254 IAn= 7 Valence= 4.
JB= 1 J= 249 IAn= 6 IBT=12 Dist= 1.34D+00
JB= 2 J= 255 IAn= 6 IBT= 1 Dist= 1.47D+00
JB= 3 J= 524 IAn= 1 IBT= 1 Dist= 1.00D+00
I= 256 IAn= 6 Valence= 5.
JB= 1 J= 255 IAn= 6 IBT= 1 Dist= 1.54D+00
JB= 2 J= 257 IAn= 8 IBT= 2 Dist= 1.26D+00
JB= 3 J= 258 IAn= 7 IBT=12 Dist= 1.34D+00
I= 264 IAn= 6 Valence= 5.
JB= 1 J= 263 IAn= 6 IBT= 1 Dist= 1.54D+00
JB= 2 J= 265 IAn= 7 IBT=12 Dist= 1.33D+00
JB= 3 J= 266 IAn= 6 IBT= 2 Dist= 1.34D+00
I= 265 IAn= 7 Valence= 4.
JB= 1 J= 264 IAn= 6 IBT=12 Dist= 1.33D+00
JB= 2 J= 267 IAn= 6 IBT= 2 Dist= 1.31D+00
I= 266 IAn= 6 Valence= 5.
JB= 1 J= 264 IAn= 6 IBT= 2 Dist= 1.34D+00
JB= 2 J= 268 IAn= 7 IBT=12 Dist= 1.33D+00
JB= 3 J= 605 IAn= 1 IBT= 1 Dist= 1.07D+00
I= 267 IAn= 6 Valence= 5.
JB= 1 J= 265 IAn= 7 IBT= 2 Dist= 1.31D+00
JB= 2 J= 268 IAn= 7 IBT= 2 Dist= 1.31D+00
JB= 3 J= 606 IAn= 1 IBT= 1 Dist= 1.07D+00
I= 268 IAn= 7 Valence= 4.
JB= 1 J= 266 IAn= 6 IBT=12 Dist= 1.33D+00
JB= 2 J= 267 IAn= 6 IBT= 2 Dist= 1.31D+00
I= 274 IAn= 6 Valence= 5.
JB= 1 J= 272 IAn= 6 IBT= 1 Dist= 1.52D+00
JB= 2 J= 275 IAn= 6 IBT= 1 Dist= 1.52D+00
JB= 3 J= 283 IAn= 6 IBT= 1 Dist= 1.53D+00
JB= 4 J= 472 IAn= 1 IBT= 1 Dist= 1.07D+00
JB= 5 J= 614 IAn= 1 IBT= 1 Dist= 1.09D+00
I= 298 IAn= 7 Valence= 4.
JB= 1 J= 294 IAn= 12 IBT= 1 Dist= 2.03D+00
JB= 2 J= 299 IAn= 6 IBT=12 Dist= 1.42D+00
JB= 3 J= 302 IAn= 6 IBT=12 Dist= 1.21D+00
I= 303 IAn= 6 Valence= 5.
JB= 1 J= 300 IAn= 6 IBT= 1 Dist= 1.61D+00
JB= 2 J= 646 IAn= 1 IBT= 1 Dist= 1.10D+00
JB= 3 J= 648 IAn= 1 IBT= 1 Dist= 1.07D+00
JB= 4 J= 649 IAn= 1 IBT= 1 Dist= 1.07D+00
JB= 5 J= 650 IAn= 1 IBT= 1 Dist= 1.07D+00
I= 304 IAn= 6 Valence= 5.
JB= 1 J= 301 IAn= 6 IBT= 1 Dist= 1.61D+00
JB= 2 J= 305 IAn= 6 IBT= 1 Dist= 1.53D+00
JB= 3 J= 647 IAn= 1 IBT= 1 Dist= 1.09D+00
JB= 4 J= 651 IAn= 1 IBT= 1 Dist= 1.07D+00
JB= 5 J= 652 IAn= 1 IBT= 1 Dist= 1.08D+00
I= 306 IAn= 7 Valence= 4.
JB= 1 J= 294 IAn= 12 IBT= 1 Dist= 2.04D+00
JB= 2 J= 307 IAn= 6 IBT=12 Dist= 1.26D+00
JB= 3 J= 310 IAn= 6 IBT= 1 Dist= 1.53D+00
I= 311 IAn= 6 Valence= 5.
JB= 1 J= 308 IAn= 6 IBT= 1 Dist= 1.59D+00
JB= 2 J= 656 IAn= 1 IBT= 1 Dist= 1.14D+00
JB= 3 J= 657 IAn= 1 IBT= 1 Dist= 1.14D+00
JB= 4 J= 658 IAn= 1 IBT= 1 Dist= 1.10D+00
JB= 5 J= 659 IAn= 1 IBT= 1 Dist= 1.03D+00
I= 328 IAn= 1 Valence= 2.
JB= 1 J= 38 IAn= 6 IBT= 1 Dist= 1.00D+00
JB= 2 J= 73 IAn= 6 IBT= 1 Dist= 9.68D-01
I= 363 IAn= 1 Valence= 2.
JB= 1 J= 36 IAn= 6 IBT= 1 Dist= 1.04D+00
JB= 2 J= 71 IAn= 6 IBT= 1 Dist= 1.07D+00
I= 472 IAn= 1 Valence= 2.
JB= 1 J= 200 IAn= 6 IBT= 1 Dist= 1.09D+00
JB= 2 J= 274 IAn= 6 IBT= 1 Dist= 1.07D+00
I= 646 IAn= 1 Valence= 2.
JB= 1 J= 300 IAn= 6 IBT= 1 Dist= 9.96D-01
JB= 2 J= 303 IAn= 6 IBT= 1 Dist= 1.10D+00
I= 647 IAn= 1 Valence= 2.
JB= 1 J= 301 IAn= 6 IBT= 1 Dist= 9.91D-01
JB= 2 J= 304 IAn= 6 IBT= 1 Dist= 1.09D+00
I= 656 IAn= 1 Valence= 2.
JB= 1 J= 308 IAn= 6 IBT= 1 Dist= 9.94D-01
JB= 2 J= 311 IAn= 6 IBT= 1 Dist= 1.14D+00
Missing atomic parameters for atom 298 IAtTyp= 20000000
Missing atomic parameters.
Error termination via Lnk1e in /apps/Computation_Chemistry/Gaussian/Legacy/g16/l101.exe at Sat Aug 1 16:36:42 2020.
Job cpu time: 0 days 0 hours 0 minutes 31.5 seconds.
Elapsed time: 0 days 0 hours 0 minutes 2.3 seconds.
File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1
Hi Neva,
The error is "Missing atomic parameters for atom 298 IAtTyp= 20000000". That's why, you should check the atom numbered as 298 by GaussView. Probably, it does not have atom type. You can correct the atom type by hand.
Some outstanding guides regarding to "How to prepare input file for ONIOM Calculation" as follows:
1) http://gaussian.com/oniom/
2) Data SUPPORTING INFORMATION A theoretical and experimental study ...
Best regards.
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