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AMBER Archive (2004)
Subject: Re: AMBER: Using TIP4P water in free energy calculation
From: Lijiang Yang (lijiangy_at_uci.edu)
Date: Fri Aug 06 2004 - 00:04:07 CDT
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----- Original Message -----
From: "David A. Case" <case_at_scripps.edu>
To: <amber_at_scripps.edu>
Sent: Thursday, August 05, 2004 3:35 PM
Subject: Re: AMBER: Using TIP4P water in free energy calculation
> Can you explain what you mean by "the bonds disappeared"? Did the
atoms fly
> apart?
Yes, what I mean is that the atoms fly apart.
> You can use rdparm to get a list of the bonds in your system. Since the
> problem occurs with clambda=0, it has something to do with the
unperturbed
> Hamiltonian. Your description sounds OK; you may need to post your
prmtop
> file if you can't figure out anything using rdparm.
>
> ...dac
>
Thank you for your suggestion. Here is the information I got from rdparm:
1.
TIP3P
2.TIP4P
RDPARM MENU: bonds :1
RDPARM MENU: bonds
:1
Mask [:1] represents 14
atoms Mask [:1] represents
14 atoms
Bond Kb Req atom names (numbers)
Bond Kb Req atom names (numbers)
RDPARM MENU: bonds :2
RDPARM MENU: bonds :2
Mask [:2] represents 3
atoms Mask [:2] represents
4 atoms
Bond Kb Req atom names (numbers)
Bond Kb Req atom names (numbers)
1: 553.00 0.957 :2_at_H1 :2_at_O (16,15)
1: 553.00 0.957 :2_at_H1 :2_at_O (16,15)
2: 553.00 0.957 :2_at_H2 :2_at_O (17,15)
2: 553.00 0.957 :2_at_H2 :2_at_O (17,15)
3: 553.00 1.514 :2_at_H2 :2_at_H1 (17,16)
3: 553.00 1.514 :2_at_H2 :2_at_H1 (17,16)
1525: 553.00 0.150 :2_at_EPW :2_at_O (18,15)
RDPARM MENU: pertbonds :1 RDPARM
MENU: pertbonds :1
Mask [:1] represents 14 atoms
Mask [:1] represents 14 atoms
Bond
Bond
lambda Kb Req atom names (numbers)
lambda Kb Req atom names (numbers)
0 1: 0.00 0.000 :1_at_CB :1_at_CB (1,1) 0 1:
553.00 0.150 :1_at_CB :1_at_CB (1,1)
1 1: 0.00 0.000 :1_at_CB :1_at_CB (1,1) 1 1:
553.00 0.150 :1_at_CB :1_at_CB (1,1)
0 2: 0.00 0.000 :1_at_CB :1_at_CB (1,1) 0 2:
553.00 0.150 :1_at_CB :1_at_CB (1,1)
1 2: 0.00 0.000 :1_at_CB :1_at_CB (1,1) 1 2:
553.00 0.150 :1_at_CB :1_at_CB (1,1)
0 3: 0.00 0.000 :1_at_CB :1_at_CB (1,1) 0 3:
553.00 0.150 :1_at_CB :1_at_CB (1,1)
1 3: 0.00 0.000 :1_at_CB :1_at_CB (1,1) 1 3:
553.00 0.150 :1_at_CB :1_at_CB (1,1)
0 4: 0.00 0.000 :1_at_CB :1_at_CB (1,1) 0 4:
553.00 0.150 :1_at_CB :1_at_CB (1,1)
1 4: 0.00 0.000 :1_at_CB :1_at_CB (1,1) 1 4:
553.00 0.150 :1_at_CB :1_at_CB (1,1)
0 5: 0.00 0.000 :1_at_CB :1_at_CB (1,1) 0 5:
553.00 0.150 :1_at_CB :1_at_CB (1,1)
1 5: 0.00 0.000 :1_at_CB :1_at_CB (1,1) 1 5:
553.00 0.150 :1_at_CB :1_at_CB (1,1)
0 6: 0.00 0.000 :1_at_CB :1_at_CB (1,1) 0 6:
553.00 0.150 :1_at_CB :1_at_CB (1,1)
1 6: 0.00 0.000 :1_at_CB :1_at_CB (1,1) 1 6:
553.00 0.150 :1_at_CB :1_at_CB (1,1)
0 7: 0.00 0.000 :1_at_CB :1_at_CB (1,1) 0 7:
553.00 0.150 :1_at_CB :1_at_CB (1,1)
1 7: 0.00 0.000 :1_at_CB :1_at_CB (1,1) 1 7:
553.00 0.150 :1_at_CB :1_at_CB (1,1)
0 8: 0.00 0.000 :1_at_CB :1_at_CB (1,1) 0 8:
553.00 0.150 :1_at_CB :1_at_CB (1,1)
1 8: 0.00 0.000 :1_at_CB :1_at_CB (1,1) 1 8:
553.00 0.150 :1_at_CB :1_at_CB (1,1)
0 9: 0.00 0.000 :1_at_CB :1_at_CB (1,1) 0 9:
553.00 0.150 :1_at_CB :1_at_CB (1,1)
1 9: 0.00 0.000 :1_at_CB :1_at_CB (1,1) 1 9:
553.00 0.150 :1_at_CB :1_at_CB (1,1)
0 10: 0.00 0.000 :1_at_CB :1_at_CB (1,1) 0 10:
553.00 0.150 :1_at_CB :1_at_CB (1,1)
1 10: 0.00 0.000 :1_at_CB :1_at_CB (1,1) 1 10:
553.00 0.150 :1_at_CB :1_at_CB (1,1)
0 11: 0.00 0.000 :1_at_CB :1_at_CB (1,1) 0 11:
553.00 0.150 :1_at_CB :1_at_CB (1,1)
1 11: 0.00 0.000 :1_at_CB :1_at_CB (1,1) 1 11:
553.00 0.150 :1_at_CB :1_at_CB (1,1)
0 12: 0.00 0.000 :1_at_CB :1_at_CB (1,1) 0 12:
553.00 0.150 :1_at_CB :1_at_CB (1,1)
1 12: 0.00 0.000 :1_at_CB :1_at_CB (1,1) 1 12:
553.00 0.150 :1_at_CB :1_at_CB (1,1)
0 13: 0.00 0.000 :1_at_CB :1_at_CB (1,1) 0 13:
553.00 0.150 :1_at_CB :1_at_CB (1,1)
1 13: 0.00 0.000 :1_at_CB :1_at_CB (1,1) 1 13:
553.00 0.150 :1_at_CB :1_at_CB (1,1)
Now I get confused. It seems like both TIP3P and TIP4P bonds information
are wrong. However, my TIP3P simulation looks
reasonable ( solute atoms do not fly apart). Then I thought this may be
due to xleap. So I tested leap on my machine. Actually, it passed all
the test. That means there is nothing wrong about my xleap.
In the attachment, there are my frcmod file loaded in xleap:
frcmod.yang and tow perturbation topology file: leu3p.pert and
leu4p.pert. Could you please help me find what is wrong? Thank you in
advance for your kindness.
Best
Lijiang Yang
---------------------------------------------------
Lijiang Yang, Ph.D.
Dr. Ray Luo's Group
Department of Molecular Biology and Biochemistry
University of California, Irvine, CA 92697-3900
Lab: (949)824-9562
e-mail: lijiangy_at_uci.edu
Yang Vdw only
MASS
DC 12.01 0.878 sp3 aliphatic C
DH 1.008 0.135 H aliph. bond. to C without electrwd.group
BOND
DC-DC 310.0 1.526 JCC,7,(1986),230; AA, SUGARS
DC-DH 340.0 1.090 changed from 331 bsd on NMA nmodes; AA, SUGARS
ANGLE
DC-DC-DC 40.0 109.50
DC-DC-DH 50.0 109.50 changed based on NMA nmodes
DH-DC-DH 35.0 109.50
DIHE
DH-DC-DC-DH 1 0.15 0.0 3. Junmei et al, 1999
DH-DC-DC-DC 1 0.16 0.0 3. Junmei et al, 1999
NONBON
DC 1.9080 0.1094 Spellmeyer
DH 1.1870 0.0357 OPLS
%VERSION VERSION_STAMP = V0001.000 DATE = 08/05/04 17:42:43
%FLAG TITLE
%FORMAT(20a4)
LEU
%FLAG POINTERS
%FORMAT(10I8)
1610 5 1596 0 0 0 0 0 0 0
2194 533 0 0 0 6 6 2 6 1
1 13 24 27 13 24 27 2 14 0
0
%FLAG ATOM_NAME
%FORMAT(20a4)
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H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2
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H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O
H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2
O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1
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1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01
1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00
1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00
1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01
1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00
1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00
1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01
1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00
1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00
1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01
1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00
1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00
1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01
1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00
1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00
1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01
1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00
1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00
1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01
1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00
1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00
1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01
1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00
1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00
1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01
1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00
1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00
1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01
1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00
%FLAG ATOM_TYPE_INDEX
%FORMAT(10I8)
1 2 2 1 2 1 2 2 2 1
2 2 2 2 4 5 5 4 5 5
4 5 5 4 5 5 4 5 5 4
5 5 4 5 5 4 5 5 4 5
5 4 5 5 4 5 5 4 5 5
4 5 5 4 5 5 4 5 5 4
5 5 4 5 5 4 5 5 4 5
5 4 5 5 4 5 5 4 5 5
4 5 5 4 5 5 4 5 5 4
5 5 4 5 5 4 5 5 4 5
5 4 5 5 4 5 5 4 5 5
4 5 5 4 5 5 4 5 5 4
5 5 4 5 5 4 5 5 4 5
5 4 5 5 4 5 5 4 5 5
4 5 5 4 5 5 4 5 5 4
5 5 4 5 5 4 5 5 4 5
5 4 5 5 4 5 5 4 5 5
4 5 5 4 5 5 4 5 5 4
5 5 4 5 5 4 5 5 4 5
5 4 5 5 4 5 5 4 5 5
4 5 5 4 5 5 4 5 5 4
5 5 4 5 5 4 5 5 4 5
5 4 5 5 4 5 5 4 5 5
4 5 5 4 5 5 4 5 5 4
5 5 4 5 5 4 5 5 4 5
5 4 5 5 4 5 5 4 5 5
4 5 5 4 5 5 4 5 5 4
5 5 4 5 5 4 5 5 4 5
5 4 5 5 4 5 5 4 5 5
4 5 5 4 5 5 4 5 5 4
5 5 4 5 5 4 5 5 4 5
5 4 5 5 4 5 5 4 5 5
4 5 5 4 5 5 4 5 5 4
5 5 4 5 5 4 5 5 4 5
5 4 5 5 4 5 5 4 5 5
4 5 5 4 5 5 4 5 5 4
5 5 4 5 5 4 5 5 4 5
5 4 5 5 4 5 5 4 5 5
4 5 5 4 5 5 4 5 5 4
5 5 4 5 5 4 5 5 4 5
5 4 5 5 4 5 5 4 5 5
4 5 5 4 5 5 4 5 5 4
5 5 4 5 5 4 5 5 4 5
5 4 5 5 4 5 5 4 5 5
4 5 5 4 5 5 4 5 5 4
5 5 4 5 5 4 5 5 4 5
5 4 5 5 4 5 5 4 5 5
4 5 5 4 5 5 4 5 5 4
5 5 4 5 5 4 5 5 4 5
5 4 5 5 4 5 5 4 5 5
4 5 5 4 5 5 4 5 5 4
5 5 4 5 5 4 5 5 4 5
5 4 5 5 4 5 5 4 5 5
4 5 5 4 5 5 4 5 5 4
5 5 4 5 5 4 5 5 4 5
5 4 5 5 4 5 5 4 5 5
4 5 5 4 5 5 4 5 5 4
5 5 4 5 5 4 5 5 4 5
5 4 5 5 4 5 5 4 5 5
4 5 5 4 5 5 4 5 5 4
5 5 4 5 5 4 5 5 4 5
5 4 5 5 4 5 5 4 5 5
4 5 5 4 5 5 4 5 5 4
5 5 4 5 5 4 5 5 4 5
5 4 5 5 4 5 5 4 5 5
4 5 5 4 5 5 4 5 5 4
5 5 4 5 5 4 5 5 4 5
5 4 5 5 4 5 5 4 5 5
4 5 5 4 5 5 4 5 5 4
5 5 4 5 5 4 5 5 4 5
5 4 5 5 4 5 5 4 5 5
4 5 5 4 5 5 4 5 5 4
5 5 4 5 5 4 5 5 4 5
5 4 5 5 4 5 5 4 5 5
4 5 5 4 5 5 4 5 5 4
5 5 4 5 5 4 5 5 4 5
5 4 5 5 4 5 5 4 5 5
4 5 5 4 5 5 4 5 5 4
5 5 4 5 5 4 5 5 4 5
5 4 5 5 4 5 5 4 5 5
4 5 5 4 5 5 4 5 5 4
5 5 4 5 5 4 5 5 4 5
5 4 5 5 4 5 5 4 5 5
4 5 5 4 5 5 4 5 5 4
5 5 4 5 5 4 5 5 4 5
5 4 5 5 4 5 5 4 5 5
4 5 5 4 5 5 4 5 5 4
5 5 4 5 5 4 5 5 4 5
5 4 5 5 4 5 5 4 5 5
4 5 5 4 5 5 4 5 5 4
5 5 4 5 5 4 5 5 4 5
5 4 5 5 4 5 5 4 5 5
4 5 5 4 5 5 4 5 5 4
5 5 4 5 5 4 5 5 4 5
5 4 5 5 4 5 5 4 5 5
4 5 5 4 5 5 4 5 5 4
5 5 4 5 5 4 5 5 4 5
5 4 5 5 4 5 5 4 5 5
4 5 5 4 5 5 4 5 5 4
5 5 4 5 5 4 5 5 4 5
5 4 5 5 4 5 5 4 5 5
4 5 5 4 5 5 4 5 5 4
5 5 4 5 5 4 5 5 4 5
5 4 5 5 4 5 5 4 5 5
4 5 5 4 5 5 4 5 5 4
5 5 4 5 5 4 5 5 4 5
5 4 5 5 4 5 5 4 5 5
4 5 5 4 5 5 4 5 5 4
5 5 4 5 5 4 5 5 4 5
5 4 5 5 4 5 5 4 5 5
4 5 5 4 5 5 4 5 5 4
5 5 4 5 5 4 5 5 4 5
5 4 5 5 4 5 5 4 5 5
4 5 5 4 5 5 4 5 5 4
5 5 4 5 5 4 5 5 4 5
5 4 5 5 4 5 5 4 5 5
4 5 5 4 5 5 4 5 5 4
5 5 4 5 5 4 5 5 4 5
5 4 5 5 4 5 5 4 5 5
4 5 5 4 5 5 4 5 5 4
5 5 4 5 5 4 5 5 4 5
5 4 5 5 4 5 5 4 5 5
4 5 5 4 5 5 4 5 5 4
5 5 4 5 5 4 5 5 4 5
5 4 5 5 4 5 5 4 5 5
4 5 5 4 5 5 4 5 5 4
5 5 4 5 5 4 5 5 4 5
5 4 5 5 4 5 5 4 5 5
4 5 5 4 5 5 4 5 5 4
5 5 4 5 5 4 5 5 4 5
5 4 5 5 4 5 5 4 5 5
4 5 5 4 5 5 4 5 5 4
5 5 4 5 5 4 5 5 4 5
5 4 5 5 4 5 5 4 5 5
4 5 5 4 5 5 4 5 5 4
5 5 4 5 5 4 5 5 4 5
5 4 5 5 4 5 5 4 5 5
4 5 5 4 5 5 4 5 5 4
5 5 4 5 5 4 5 5 4 5
5 4 5 5 4 5 5 4 5 5
4 5 5 4 5 5 4 5 5 4
5 5 4 5 5 4 5 5 4 5
5 4 5 5 4 5 5 4 5 5
4 5 5 4 5 5 4 5 5 4
5 5 4 5 5 4 5 5 4 5
5 4 5 5 4 5 5 4 5 5
4 5 5 4 5 5 4 5 5 4
5 5 4 5 5 4 5 5 4 5
5 4 5 5 4 5 5 4 5 5
4 5 5 4 5 5 4 5 5 4
5 5 4 5 5 4 5 5 4 5
5 4 5 5 4 5 5 4 5 5
4 5 5 4 5 5 4 5 5 4
5 5 4 5 5 4 5 5 4 5
5 4 5 5 4 5 5 4 5 5
4 5 5 4 5 5 4 5 5 4
5 5 4 5 5 4 5 5 4 5
5 4 5 5 4 5 5 4 5 5
4 5 5 4 5 5 4 5 5 4
5 5 4 5 5 4 5 5 4 5
5 4 5 5 4 5 5 4 5 5
%FLAG NUMBER_EXCLUDED_ATOMS
%FORMAT(10I8)
13 6 5 10 9 8 3 2 1 4
2 1 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
2 1 1 2 1 1 2 1 1 2
1 1 2 1 1 2 1 1 2 1
1 2 1 1 2 1 1 2 1 1
%FLAG NONBONDED_PARM_INDEX
%FORMAT(10I8)
1 2 4 7 11 2 3 5 8 12
4 5 6 9 13 7 8 9 10 -1
11 12 13 -1 15
%FLAG RESIDUE_LABEL
%FORMAT(20a4)
LEU WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
%FLAG RESIDUE_POINTER
%FORMAT(10I8)
1 15 18 21 24 27 30 33 36 39
42 45 48 51 54 57 60 63 66 69
72 75 78 81 84 87 90 93 96 99
102 105 108 111 114 117 120 123 126 129
132 135 138 141 144 147 150 153 156 159
162 165 168 171 174 177 180 183 186 189
192 195 198 201 204 207 210 213 216 219
222 225 228 231 234 237 240 243 246 249
252 255 258 261 264 267 270 273 276 279
282 285 288 291 294 297 300 303 306 309
312 315 318 321 324 327 330 333 336 339
342 345 348 351 354 357 360 363 366 369
372 375 378 381 384 387 390 393 396 399
402 405 408 411 414 417 420 423 426 429
432 435 438 441 444 447 450 453 456 459
462 465 468 471 474 477 480 483 486 489
492 495 498 501 504 507 510 513 516 519
522 525 528 531 534 537 540 543 546 549
552 555 558 561 564 567 570 573 576 579
582 585 588 591 594 597 600 603 606 609
612 615 618 621 624 627 630 633 636 639
642 645 648 651 654 657 660 663 666 669
672 675 678 681 684 687 690 693 696 699
702 705 708 711 714 717 720 723 726 729
732 735 738 741 744 747 750 753 756 759
762 765 768 771 774 777 780 783 786 789
792 795 798 801 804 807 810 813 816 819
822 825 828 831 834 837 840 843 846 849
852 855 858 861 864 867 870 873 876 879
882 885 888 891 894 897 900 903 906 909
912 915 918 921 924 927 930 933 936 939
942 945 948 951 954 957 960 963 966 969
972 975 978 981 984 987 990 993 996 999
1002 1005 1008 1011 1014 1017 1020 1023 1026 1029
1032 1035 1038 1041 1044 1047 1050 1053 1056 1059
1062 1065 1068 1071 1074 1077 1080 1083 1086 1089
1092 1095 1098 1101 1104 1107 1110 1113 1116 1119
1122 1125 1128 1131 1134 1137 1140 1143 1146 1149
1152 1155 1158 1161 1164 1167 1170 1173 1176 1179
1182 1185 1188 1191 1194 1197 1200 1203 1206 1209
1212 1215 1218 1221 1224 1227 1230 1233 1236 1239
1242 1245 1248 1251 1254 1257 1260 1263 1266 1269
1272 1275 1278 1281 1284 1287 1290 1293 1296 1299
1302 1305 1308 1311 1314 1317 1320 1323 1326 1329
1332 1335 1338 1341 1344 1347 1350 1353 1356 1359
1362 1365 1368 1371 1374 1377 1380 1383 1386 1389
1392 1395 1398 1401 1404 1407 1410 1413 1416 1419
1422 1425 1428 1431 1434 1437 1440 1443 1446 1449
1452 1455 1458 1461 1464 1467 1470 1473 1476 1479
1482 1485 1488 1491 1494 1497 1500 1503 1506 1509
1512 1515 1518 1521 1524 1527 1530 1533 1536 1539
1542 1545 1548 1551 1554 1557 1560 1563 1566 1569
1572 1575 1578 1581 1584 1587 1590 1593 1596 1599
1602 1605 1608
%FLAG BOND_FORCE_CONSTANT
%FORMAT(5E16.8)
3.50000000E+02 3.40000000E+02 2.10000000E+02 3.10000000E+02 5.53000000E+02
5.53000000E+02
%FLAG BOND_EQUIL_VALUE
%FORMAT(5E16.8)
1.09000000E+00 1.09000000E+00 1.53300000E+00 1.52600000E+00 9.57200000E-01
1.51360000E+00
%FLAG ANGLE_FORCE_CONSTANT
%FORMAT(5E16.8)
5.00000000E+01 5.00000000E+01 4.00000000E+01 4.00000000E+01 3.70000000E+01
3.50000000E+01
%FLAG ANGLE_EQUIL_VALUE
%FORMAT(5E16.8)
1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00
1.91113635E+00
%FLAG DIHEDRAL_FORCE_CONSTANT
%FORMAT(5E16.8)
1.60000000E-01 1.50000000E-01
%FLAG DIHEDRAL_PERIODICITY
%FORMAT(5E16.8)
3.00000000E+00 3.00000000E+00
%FLAG DIHEDRAL_PHASE
%FORMAT(5E16.8)
0.00000000E+00 0.00000000E+00
%FLAG SOLTY
%FORMAT(5E16.8)
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00
%FLAG LENNARD_JONES_ACOEF
%FORMAT(5E16.8)
1.04308023E+06 9.71708117E+04 7.51607703E+03 4.82803722E+04 3.16388558E+03
1.14402836E+03 7.85890042E+05 6.91773368E+04 3.26945066E+04 5.81935564E+05
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
%FLAG LENNARD_JONES_BCOEF
%FORMAT(5E16.8)
6.75612247E+02 1.26919150E+02 2.17257828E+01 1.09859264E+02 1.73094133E+01
1.27815199E+01 6.36687196E+02 1.16264660E+02 9.81511382E+01 5.94825035E+02
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
%FLAG BONDS_INC_HYDROGEN
%FORMAT(10I8)
45 42 5 48 42 5 48 45 6 54
51 5 57 51 5 57 54 6 63 60
5 66 60 5 66 63 6 72 69 5
75 69 5 75 72 6 81 78 5 84
78 5 84 81 6 90 87 5 93 87
5 93 90 6 99 96 5 102 96 5
102 99 6 108 105 5 111 105 5 111
108 6 117 114 5 120 114 5 120 117
6 126 123 5 129 123 5 129 126 6
135 132 5 138 132 5 138 135 6 144
141 5 147 141 5 147 144 6 153 150
5 156 150 5 156 153 6 162 159 5
165 159 5 165 162 6 171 168 5 174
168 5 174 171 6 180 177 5 183 177
5 183 180 6 189 186 5 192 186 5
192 189 6 198 195 5 201 195 5 201
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315 312 5 318 312 5 318 315 6 324
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3645 3642 5 3648 3642 5 3648 3645 6 3654
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6 3996 3993 5 3999 3993 5 3999 3996 6
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6 4446 4443 5 4449 4443 5 4449 4446 6
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4545 4542 5 4548 4542 5 4548 4545 6 4554
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4635 4632 5 4638 4632 5 4638 4635 6 4644
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4725 4722 5 4728 4722 5 4728 4725 6 4734
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5 4746 4740 5 4746 4743 6 4752 4749 5
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5 4773 4770 6 4779 4776 5 4782 4776 5
4782 4779 6 4788 4785 5 4791 4785 5 4791
4788 6 4797 4794 5 4800 4794 5 4800 4797
6 4806 4803 5 4809 4803 5 4809 4806 6
4815 4812 5 4818 4812 5 4818 4815 6 4824
4821 5 4827 4821 5 4827 4824 6
%FLAG BONDS_WITHOUT_HYDROGEN
%FORMAT(10I8)
%FLAG ANGLES_INC_HYDROGEN
%FORMAT(10I8)
%FLAG ANGLES_WITHOUT_HYDROGEN
%FORMAT(10I8)
%FLAG DIHEDRALS_INC_HYDROGEN
%FORMAT(10I8)
%FLAG DIHEDRALS_WITHOUT_HYDROGEN
%FORMAT(10I8)
%FLAG EXCLUDED_ATOMS_LIST
%FORMAT(10I8)
2 3 4 5 6 7 8 9 10 11
12 13 14 3 4 5 6 10 14 4
5 6 10 14 5 6 7 8 9 10
11 12 13 14 6 7 8 9 10 11
12 13 14 7 8 9 10 11 12 13
14 8 9 10 9 10 10 11 12 13
14 12 13 13 0 0 16 17 17 0
19 20 20 0 22 23 23 0 25 26
26 0 28 29 29 0 31 32 32 0
34 35 35 0 37 38 38 0 40 41
41 0 43 44 44 0 46 47 47 0
49 50 50 0 52 53 53 0 55 56
56 0 58 59 59 0 61 62 62 0
64 65 65 0 67 68 68 0 70 71
71 0 73 74 74 0 76 77 77 0
79 80 80 0 82 83 83 0 85 86
86 0 88 89 89 0 91 92 92 0
94 95 95 0 97 98 98 0 100 101
101 0 103 104 104 0 106 107 107 0
109 110 110 0 112 113 113 0 115 116
116 0 118 119 119 0 121 122 122 0
124 125 125 0 127 128 128 0 130 131
131 0 133 134 134 0 136 137 137 0
139 140 140 0 142 143 143 0 145 146
146 0 148 149 149 0 151 152 152 0
154 155 155 0 157 158 158 0 160 161
161 0 163 164 164 0 166 167 167 0
169 170 170 0 172 173 173 0 175 176
176 0 178 179 179 0 181 182 182 0
184 185 185 0 187 188 188 0 190 191
191 0 193 194 194 0 196 197 197 0
199 200 200 0 202 203 203 0 205 206
206 0 208 209 209 0 211 212 212 0
214 215 215 0 217 218 218 0 220 221
221 0 223 224 224 0 226 227 227 0
229 230 230 0 232 233 233 0 235 236
236 0 238 239 239 0 241 242 242 0
244 245 245 0 247 248 248 0 250 251
251 0 253 254 254 0 256 257 257 0
259 260 260 0 262 263 263 0 265 266
266 0 268 269 269 0 271 272 272 0
274 275 275 0 277 278 278 0 280 281
281 0 283 284 284 0 286 287 287 0
289 290 290 0 292 293 293 0 295 296
296 0 298 299 299 0 301 302 302 0
304 305 305 0 307 308 308 0 310 311
311 0 313 314 314 0 316 317 317 0
319 320 320 0 322 323 323 0 325 326
326 0 328 329 329 0 331 332 332 0
334 335 335 0 337 338 338 0 340 341
341 0 343 344 344 0 346 347 347 0
349 350 350 0 352 353 353 0 355 356
356 0 358 359 359 0 361 362 362 0
364 365 365 0 367 368 368 0 370 371
371 0 373 374 374 0 376 377 377 0
379 380 380 0 382 383 383 0 385 386
386 0 388 389 389 0 391 392 392 0
394 395 395 0 397 398 398 0 400 401
401 0 403 404 404 0 406 407 407 0
409 410 410 0 412 413 413 0 415 416
416 0 418 419 419 0 421 422 422 0
424 425 425 0 427 428 428 0 430 431
431 0 433 434 434 0 436 437 437 0
439 440 440 0 442 443 443 0 445 446
446 0 448 449 449 0 451 452 452 0
454 455 455 0 457 458 458 0 460 461
461 0 463 464 464 0 466 467 467 0
469 470 470 0 472 473 473 0 475 476
476 0 478 479 479 0 481 482 482 0
484 485 485 0 487 488 488 0 490 491
491 0 493 494 494 0 496 497 497 0
499 500 500 0 502 503 503 0 505 506
506 0 508 509 509 0 511 512 512 0
514 515 515 0 517 518 518 0 520 521
521 0 523 524 524 0 526 527 527 0
529 530 530 0 532 533 533 0 535 536
536 0 538 539 539 0 541 542 542 0
544 545 545 0 547 548 548 0 550 551
551 0 553 554 554 0 556 557 557 0
559 560 560 0 562 563 563 0 565 566
566 0 568 569 569 0 571 572 572 0
574 575 575 0 577 578 578 0 580 581
581 0 583 584 584 0 586 587 587 0
589 590 590 0 592 593 593 0 595 596
596 0 598 599 599 0 601 602 602 0
604 605 605 0 607 608 608 0 610 611
611 0 613 614 614 0 616 617 617 0
619 620 620 0 622 623 623 0 625 626
626 0 628 629 629 0 631 632 632 0
634 635 635 0 637 638 638 0 640 641
641 0 643 644 644 0 646 647 647 0
649 650 650 0 652 653 653 0 655 656
656 0 658 659 659 0 661 662 662 0
664 665 665 0 667 668 668 0 670 671
671 0 673 674 674 0 676 677 677 0
679 680 680 0 682 683 683 0 685 686
686 0 688 689 689 0 691 692 692 0
694 695 695 0 697 698 698 0 700 701
701 0 703 704 704 0 706 707 707 0
709 710 710 0 712 713 713 0 715 716
716 0 718 719 719 0 721 722 722 0
724 725 725 0 727 728 728 0 730 731
731 0 733 734 734 0 736 737 737 0
739 740 740 0 742 743 743 0 745 746
746 0 748 749 749 0 751 752 752 0
754 755 755 0 757 758 758 0 760 761
761 0 763 764 764 0 766 767 767 0
769 770 770 0 772 773 773 0 775 776
776 0 778 779 779 0 781 782 782 0
784 785 785 0 787 788 788 0 790 791
791 0 793 794 794 0 796 797 797 0
799 800 800 0 802 803 803 0 805 806
806 0 808 809 809 0 811 812 812 0
814 815 815 0 817 818 818 0 820 821
821 0 823 824 824 0 826 827 827 0
829 830 830 0 832 833 833 0 835 836
836 0 838 839 839 0 841 842 842 0
844 845 845 0 847 848 848 0 850 851
851 0 853 854 854 0 856 857 857 0
859 860 860 0 862 863 863 0 865 866
866 0 868 869 869 0 871 872 872 0
874 875 875 0 877 878 878 0 880 881
881 0 883 884 884 0 886 887 887 0
889 890 890 0 892 893 893 0 895 896
896 0 898 899 899 0 901 902 902 0
904 905 905 0 907 908 908 0 910 911
911 0 913 914 914 0 916 917 917 0
919 920 920 0 922 923 923 0 925 926
926 0 928 929 929 0 931 932 932 0
934 935 935 0 937 938 938 0 940 941
941 0 943 944 944 0 946 947 947 0
949 950 950 0 952 953 953 0 955 956
956 0 958 959 959 0 961 962 962 0
964 965 965 0 967 968 968 0 970 971
971 0 973 974 974 0 976 977 977 0
979 980 980 0 982 983 983 0 985 986
986 0 988 989 989 0 991 992 992 0
994 995 995 0 997 998 998 0 1000 1001
1001 0 1003 1004 1004 0 1006 1007 1007 0
1009 1010 1010 0 1012 1013 1013 0 1015 1016
1016 0 1018 1019 1019 0 1021 1022 1022 0
1024 1025 1025 0 1027 1028 1028 0 1030 1031
1031 0 1033 1034 1034 0 1036 1037 1037 0
1039 1040 1040 0 1042 1043 1043 0 1045 1046
1046 0 1048 1049 1049 0 1051 1052 1052 0
1054 1055 1055 0 1057 1058 1058 0 1060 1061
1061 0 1063 1064 1064 0 1066 1067 1067 0
1069 1070 1070 0 1072 1073 1073 0 1075 1076
1076 0 1078 1079 1079 0 1081 1082 1082 0
1084 1085 1085 0 1087 1088 1088 0 1090 1091
1091 0 1093 1094 1094 0 1096 1097 1097 0
1099 1100 1100 0 1102 1103 1103 0 1105 1106
1106 0 1108 1109 1109 0 1111 1112 1112 0
1114 1115 1115 0 1117 1118 1118 0 1120 1121
1121 0 1123 1124 1124 0 1126 1127 1127 0
1129 1130 1130 0 1132 1133 1133 0 1135 1136
1136 0 1138 1139 1139 0 1141 1142 1142 0
1144 1145 1145 0 1147 1148 1148 0 1150 1151
1151 0 1153 1154 1154 0 1156 1157 1157 0
1159 1160 1160 0 1162 1163 1163 0 1165 1166
1166 0 1168 1169 1169 0 1171 1172 1172 0
1174 1175 1175 0 1177 1178 1178 0 1180 1181
1181 0 1183 1184 1184 0 1186 1187 1187 0
1189 1190 1190 0 1192 1193 1193 0 1195 1196
1196 0 1198 1199 1199 0 1201 1202 1202 0
1204 1205 1205 0 1207 1208 1208 0 1210 1211
1211 0 1213 1214 1214 0 1216 1217 1217 0
1219 1220 1220 0 1222 1223 1223 0 1225 1226
1226 0 1228 1229 1229 0 1231 1232 1232 0
1234 1235 1235 0 1237 1238 1238 0 1240 1241
1241 0 1243 1244 1244 0 1246 1247 1247 0
1249 1250 1250 0 1252 1253 1253 0 1255 1256
1256 0 1258 1259 1259 0 1261 1262 1262 0
1264 1265 1265 0 1267 1268 1268 0 1270 1271
1271 0 1273 1274 1274 0 1276 1277 1277 0
1279 1280 1280 0 1282 1283 1283 0 1285 1286
1286 0 1288 1289 1289 0 1291 1292 1292 0
1294 1295 1295 0 1297 1298 1298 0 1300 1301
1301 0 1303 1304 1304 0 1306 1307 1307 0
1309 1310 1310 0 1312 1313 1313 0 1315 1316
1316 0 1318 1319 1319 0 1321 1322 1322 0
1324 1325 1325 0 1327 1328 1328 0 1330 1331
1331 0 1333 1334 1334 0 1336 1337 1337 0
1339 1340 1340 0 1342 1343 1343 0 1345 1346
1346 0 1348 1349 1349 0 1351 1352 1352 0
1354 1355 1355 0 1357 1358 1358 0 1360 1361
1361 0 1363 1364 1364 0 1366 1367 1367 0
1369 1370 1370 0 1372 1373 1373 0 1375 1376
1376 0 1378 1379 1379 0 1381 1382 1382 0
1384 1385 1385 0 1387 1388 1388 0 1390 1391
1391 0 1393 1394 1394 0 1396 1397 1397 0
1399 1400 1400 0 1402 1403 1403 0 1405 1406
1406 0 1408 1409 1409 0 1411 1412 1412 0
1414 1415 1415 0 1417 1418 1418 0 1420 1421
1421 0 1423 1424 1424 0 1426 1427 1427 0
1429 1430 1430 0 1432 1433 1433 0 1435 1436
1436 0 1438 1439 1439 0 1441 1442 1442 0
1444 1445 1445 0 1447 1448 1448 0 1450 1451
1451 0 1453 1454 1454 0 1456 1457 1457 0
1459 1460 1460 0 1462 1463 1463 0 1465 1466
1466 0 1468 1469 1469 0 1471 1472 1472 0
1474 1475 1475 0 1477 1478 1478 0 1480 1481
1481 0 1483 1484 1484 0 1486 1487 1487 0
1489 1490 1490 0 1492 1493 1493 0 1495 1496
1496 0 1498 1499 1499 0 1501 1502 1502 0
1504 1505 1505 0 1507 1508 1508 0 1510 1511
1511 0 1513 1514 1514 0 1516 1517 1517 0
1519 1520 1520 0 1522 1523 1523 0 1525 1526
1526 0 1528 1529 1529 0 1531 1532 1532 0
1534 1535 1535 0 1537 1538 1538 0 1540 1541
1541 0 1543 1544 1544 0 1546 1547 1547 0
1549 1550 1550 0 1552 1553 1553 0 1555 1556
1556 0 1558 1559 1559 0 1561 1562 1562 0
1564 1565 1565 0 1567 1568 1568 0 1570 1571
1571 0 1573 1574 1574 0 1576 1577 1577 0
1579 1580 1580 0 1582 1583 1583 0 1585 1586
1586 0 1588 1589 1589 0 1591 1592 1592 0
1594 1595 1595 0 1597 1598 1598 0 1600 1601
1601 0 1603 1604 1604 0 1606 1607 1607 0
1609 1610 1610 0
%FLAG HBOND_ACOEF
%FORMAT(5E16.8)
0.00000000E+00
%FLAG HBOND_BCOEF
%FORMAT(5E16.8)
0.00000000E+00
%FLAG HBCUT
%FORMAT(5E16.8)
0.00000000E+00
%FLAG AMBER_ATOM_TYPE
%FORMAT(20a4)
CT HC HC CT HC CT HC HC HC CT HC HC HC HC OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW
%FLAG TREE_CHAIN_CLASSIFICATION
%FORMAT(20a4)
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
%FLAG JOIN_ARRAY
%FORMAT(10I8)
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
%FLAG IROTAT
%FORMAT(10I8)
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
%FLAG SOLVENT_POINTERS
%FORMAT(3I8)
1 533 2
%FLAG ATOMS_PER_MOLECULE
%FORMAT(10I8)
14 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3 3 3
3 3 3
%FLAG BOX_DIMENSIONS
%FORMAT(5E16.8)
1.09471219E+02 2.94608414E+01 2.94608414E+01 2.94608414E+01
%FLAG RADII
%FORMAT(5E16.8)
1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00
1.70000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00
1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
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1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
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1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
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1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
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8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
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1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
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1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
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1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
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1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
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1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
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1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
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1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
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8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
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1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01
8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01 1.50000000E+00
8.00000000E-01 8.00000000E-01 1.50000000E+00 8.00000000E-01 8.00000000E-01
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8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
%FLAG PERT_BOND_ATOMS
%FORMAT(10I8)
0 3 0 6 0 9 0 39 9 12
9 15 9 27 15 18 15 21 15 24
27 30 27 33 27 36
%FLAG PERT_BOND_PARAMS
%FORMAT(10I8)
1 1 3 1 1 3 3 1 1 1
1 1 1 2 2 4 2 2 4 4
2 2 2 2 2 2
%FLAG PERT_ANGLE_ATOMS
%FORMAT(10I8)
0 9 12 0 9 15 0 9 27 3
0 6 3 0 9 3 0 39 6 0
9 6 0 39 9 0 39 9 15 18
9 15 21 9 15 24 9 27 30 9
27 33 9 27 36 12 9 15 12 9
27 15 9 27 18 15 21 18 15 24
21 15 24 30 27 33 30 27 36 33
27 36
%FLAG PERT_ANGLE_PARAMS
%FORMAT(10I8)
1 3 3 5 1 5 1 5 1 1
1 1 1 1 1 1 1 3 5 5
5 5 5 5 2 4 4 6 2 6
2 6 2 2 2 2 2 2 2 2
2 4 6 6 6 6 6 6
%FLAG PERT_DIHEDRAL_ATOMS
%FORMAT(10I8)
0 9 15 18 0 9 15 21 0 9
15 24 0 9 27 30 0 9 27 33
0 9 27 36 3 0 9 12 3 0
9 15 3 0 9 27 6 0 9 12
6 0 9 15 6 0 9 27 39 0
9 12 12 9 15 18 12 9 15 21
12 9 15 24 12 9 27 30 12 9
27 33 12 9 27 36 39 0 9 15
15 9 27 30 15 9 27 33 15 9
27 36 18 15 9 27 21 15 9 27
24 15 9 27 39 0 9 27
%FLAG PERT_DIHEDRAL_PARAMS
%FORMAT(10I8)
1 1 1 1 1 1 2 1 1 2
1 1 2 2 2 2 2 2 2 1
1 1 1 1 1 1 1 1 1 1
1 1 1 2 1 1 2 1 1 2
2 2 2 2 2 2 1 1 1 1
1 1 1 1
%FLAG PERT_RESIDUE_NAME
%FORMAT(20a4)
LEU WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
%FLAG PERT_ATOM_NAME
%FORMAT(20a4)
CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23HB1 O H1 H2 O H1 H2
O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1
H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O
H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2
O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1
H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O
H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2
O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1
H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O
H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2
O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1
H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O
H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2
O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1
H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O
H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2
O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1
H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O
H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2
O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1
H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O
H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2
O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1
H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O
H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2
O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1
H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O
H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2
O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1
H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O
H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2
O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1
H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O
H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2
O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1
H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O
H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2
O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1
H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O
H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2
O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1
H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O
H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2
O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1
H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O
H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2
O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1
H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O
H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2
O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1
H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O
H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2
O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1
H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O
H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2
O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1
H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O
H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2
O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1
H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O
H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2
O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1
H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O
H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2
O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1
H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O
H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2
O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1
H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O
H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2
O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1
H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O
H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2
O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1
H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O
H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2
O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1
H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O
H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2
O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1
H2 O H1 H2 O H1 H2 O H1 H2
%FLAG PERT_ATOM_SYMBOL
%FORMAT(20a4)
DC DH DH DC DH DC DH DH DH DC DH DH DH DH OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW
HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW
OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW
HW OW HW HW OW HW HW OW HW HW
%FLAG ALMPER
%FORMAT(5E16.8)
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
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H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
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H2 EPW O H1 H2 EPW
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16 17 18 19 20 21
%FLAG RESIDUE_LABEL
%FORMAT(20a4)
LEU WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT
%FLAG RESIDUE_POINTER
%FORMAT(10I8)
1 15 19 23 27 31 35 39 43 47
51 55 59 63 67 71 75 79 83 87
91 95 99 103 107 111 115 119 123 127
131 135 139 143 147 151 155 159 163 167
171 175 179 183 187 191 195 199 203 207
211 215 219 223 227 231 235 239 243 247
251 255 259 263 267 271 275 279 283 287
291 295 299 303 307 311 315 319 323 327
331 335 339 343 347 351 355 359 363 367
371 375 379 383 387 391 395 399 403 407
411 415 419 423 427 431 435 439 443 447
451 455 459 463 467 471 475 479 483 487
491 495 499 503 507 511 515 519 523 527
531 535 539 543 547 551 555 559 563 567
571 575 579 583 587 591 595 599 603 607
611 615 619 623 627 631 635 639 643 647
651 655 659 663 667 671 675 679 683 687
691 695 699 703 707 711 715 719 723 727
731 735 739 743 747 751 755 759 763 767
771 775 779 783 787 791 795 799 803 807
811 815 819 823 827 831 835 839 843 847
851 855 859 863 867 871 875 879 883 887
891 895 899 903 907 911 915 919 923 927
931 935 939 943 947 951 955 959 963 967
971 975 979 983 987 991 995 999 1003 1007
1011 1015 1019 1023 1027 1031 1035 1039 1043 1047
1051 1055 1059 1063 1067 1071 1075 1079 1083 1087
1091 1095 1099 1103 1107 1111 1115 1119 1123 1127
1131 1135 1139 1143 1147 1151 1155 1159 1163 1167
1171 1175 1179 1183 1187 1191 1195 1199 1203 1207
1211 1215 1219 1223 1227 1231 1235 1239 1243 1247
1251 1255 1259 1263 1267 1271 1275 1279 1283 1287
1291 1295 1299 1303 1307 1311 1315 1319 1323 1327
1331 1335 1339 1343 1347 1351 1355 1359 1363 1367
1371 1375 1379 1383 1387 1391 1395 1399 1403 1407
1411 1415 1419 1423 1427 1431 1435 1439 1443 1447
1451 1455 1459 1463 1467 1471 1475 1479 1483 1487
1491 1495 1499 1503 1507 1511 1515 1519 1523 1527
1531 1535 1539 1543 1547 1551 1555 1559 1563 1567
1571 1575 1579 1583 1587 1591 1595 1599 1603 1607
1611 1615 1619 1623 1627 1631 1635 1639 1643 1647
1651 1655 1659 1663 1667 1671 1675 1679 1683 1687
1691 1695 1699 1703 1707 1711 1715 1719 1723 1727
1731 1735 1739 1743 1747 1751 1755 1759 1763 1767
1771 1775 1779 1783 1787 1791 1795 1799 1803 1807
1811 1815 1819 1823 1827 1831 1835 1839 1843 1847
1851 1855 1859 1863 1867 1871 1875 1879 1883 1887
1891 1895 1899 1903 1907 1911 1915 1919 1923 1927
1931 1935 1939 1943 1947 1951 1955 1959 1963 1967
1971 1975 1979 1983 1987 1991 1995 1999 2003 2007
2011 2015 2019 2023 2027 2031 2035 2039 2043
%FLAG BOND_FORCE_CONSTANT
%FORMAT(5E16.8)
3.50000000E+02 3.40000000E+02 2.10000000E+02 3.10000000E+02 5.53000000E+02
5.53000000E+02 5.53000000E+02
%FLAG BOND_EQUIL_VALUE
%FORMAT(5E16.8)
1.09000000E+00 1.09000000E+00 1.53300000E+00 1.52600000E+00 9.57200000E-01
1.51360000E+00 1.50000000E-01
%FLAG ANGLE_FORCE_CONSTANT
%FORMAT(5E16.8)
5.00000000E+01 5.00000000E+01 4.00000000E+01 4.00000000E+01 3.70000000E+01
3.50000000E+01
%FLAG ANGLE_EQUIL_VALUE
%FORMAT(5E16.8)
1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00
1.91113635E+00
%FLAG DIHEDRAL_FORCE_CONSTANT
%FORMAT(5E16.8)
1.60000000E-01 1.50000000E-01
%FLAG DIHEDRAL_PERIODICITY
%FORMAT(5E16.8)
3.00000000E+00 3.00000000E+00
%FLAG DIHEDRAL_PHASE
%FORMAT(5E16.8)
0.00000000E+00 0.00000000E+00
%FLAG SOLTY
%FORMAT(5E16.8)
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00
%FLAG LENNARD_JONES_ACOEF
%FORMAT(5E16.8)
1.04308023E+06 9.71708117E+04 7.51607703E+03 4.82803722E+04 3.16388558E+03
1.14402836E+03 7.97762306E+05 7.02698078E+04 3.32307088E+04 5.99896595E+05
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00
%FLAG LENNARD_JONES_BCOEF
%FORMAT(5E16.8)
6.75612247E+02 1.26919150E+02 2.17257828E+01 1.09859264E+02 1.73094133E+01
1.27815199E+01 6.44620343E+02 1.17753064E+02 9.94374037E+01 6.09865468E+02
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00
%FLAG BONDS_INC_HYDROGEN
%FORMAT(10I8)
45 42 5 48 42 5 48 45 6 57
54 5 60 54 5 60 57 6 69 66
5 72 66 5 72 69 6 81 78 5
84 78 5 84 81 6 93 90 5 96
90 5 96 93 6 105 102 5 108 102
5 108 105 6 117 114 5 120 114 5
120 117 6 129 126 5 132 126 5 132
129 6 141 138 5 144 138 5 144 141
6 153 150 5 156 150 5 156 153 6
165 162 5 168 162 5 168 165 6 177
174 5 180 174 5 180 177 6 189 186
5 192 186 5 192 189 6 201 198 5
204 198 5 204 201 6 213 210 5 216
210 5 216 213 6 225 222 5 228 222
5 228 225 6 237 234 5 240 234 5
240 237 6 249 246 5 252 246 5 252
249 6 261 258 5 264 258 5 264 261
6 273 270 5 276 270 5 276 273 6
285 282 5 288 282 5 288 285 6 297
294 5 300 294 5 300 297 6 309 306
5 312 306 5 312 309 6 321 318 5
324 318 5 324 321 6 333 330 5 336
330 5 336 333 6 345 342 5 348 342
5 348 345 6 357 354 5 360 354 5
360 357 6 369 366 5 372 366 5 372
369 6 381 378 5 384 378 5 384 381
6 393 390 5 396 390 5 396 393 6
405 402 5 408 402 5 408 405 6 417
414 5 420 414 5 420 417 6 429 426
5 432 426 5 432 429 6 441 438 5
444 438 5 444 441 6 453 450 5 456
450 5 456 453 6 465 462 5 468 462
5 468 465 6 477 474 5 480 474 5
480 477 6 489 486 5 492 486 5 492
489 6 501 498 5 504 498 5 504 501
6 513 510 5 516 510 5 516 513 6
525 522 5 528 522 5 528 525 6 537
534 5 540 534 5 540 537 6 549 546
5 552 546 5 552 549 6 561 558 5
564 558 5 564 561 6 573 570 5 576
570 5 576 573 6 585 582 5 588 582
5 588 585 6 597 594 5 600 594 5
600 597 6 609 606 5 612 606 5 612
609 6 621 618 5 624 618 5 624 621
6 633 630 5 636 630 5 636 633 6
645 642 5 648 642 5 648 645 6 657
654 5 660 654 5 660 657 6 669 666
5 672 666 5 672 669 6 681 678 5
684 678 5 684 681 6 693 690 5 696
690 5 696 693 6 705 702 5 708 702
5 708 705 6 717 714 5 720 714 5
720 717 6 729 726 5 732 726 5 732
729 6 741 738 5 744 738 5 744 741
6 753 750 5 756 750 5 756 753 6
765 762 5 768 762 5 768 765 6 777
774 5 780 774 5 780 777 6 789 786
5 792 786 5 792 789 6 801 798 5
804 798 5 804 801 6 813 810 5 816
810 5 816 813 6 825 822 5 828 822
5 828 825 6 837 834 5 840 834 5
840 837 6 849 846 5 852 846 5 852
849 6 861 858 5 864 858 5 864 861
6 873 870 5 876 870 5 876 873 6
885 882 5 888 882 5 888 885 6 897
894 5 900 894 5 900 897 6 909 906
5 912 906 5 912 909 6 921 918 5
924 918 5 924 921 6 933 930 5 936
930 5 936 933 6 945 942 5 948 942
5 948 945 6 957 954 5 960 954 5
960 957 6 969 966 5 972 966 5 972
969 6 981 978 5 984 978 5 984 981
6 993 990 5 996 990 5 996 993 6
1005 1002 5 1008 1002 5 1008 1005 6 1017
1014 5 1020 1014 5 1020 1017 6 1029 1026
5 1032 1026 5 1032 1029 6 1041 1038 5
1044 1038 5 1044 1041 6 1053 1050 5 1056
1050 5 1056 1053 6 1065 1062 5 1068 1062
5 1068 1065 6 1077 1074 5 1080 1074 5
1080 1077 6 1089 1086 5 1092 1086 5 1092
1089 6 1101 1098 5 1104 1098 5 1104 1101
6 1113 1110 5 1116 1110 5 1116 1113 6
1125 1122 5 1128 1122 5 1128 1125 6 1137
1134 5 1140 1134 5 1140 1137 6 1149 1146
5 1152 1146 5 1152 1149 6 1161 1158 5
1164 1158 5 1164 1161 6 1173 1170 5 1176
1170 5 1176 1173 6 1185 1182 5 1188 1182
5 1188 1185 6 1197 1194 5 1200 1194 5
1200 1197 6 1209 1206 5 1212 1206 5 1212
1209 6 1221 1218 5 1224 1218 5 1224 1221
6 1233 1230 5 1236 1230 5 1236 1233 6
1245 1242 5 1248 1242 5 1248 1245 6 1257
1254 5 1260 1254 5 1260 1257 6 1269 1266
5 1272 1266 5 1272 1269 6 1281 1278 5
1284 1278 5 1284 1281 6 1293 1290 5 1296
1290 5 1296 1293 6 1305 1302 5 1308 1302
5 1308 1305 6 1317 1314 5 1320 1314 5
1320 1317 6 1329 1326 5 1332 1326 5 1332
1329 6 1341 1338 5 1344 1338 5 1344 1341
6 1353 1350 5 1356 1350 5 1356 1353 6
1365 1362 5 1368 1362 5 1368 1365 6 1377
1374 5 1380 1374 5 1380 1377 6 1389 1386
5 1392 1386 5 1392 1389 6 1401 1398 5
1404 1398 5 1404 1401 6 1413 1410 5 1416
1410 5 1416 1413 6 1425 1422 5 1428 1422
5 1428 1425 6 1437 1434 5 1440 1434 5
1440 1437 6 1449 1446 5 1452 1446 5 1452
1449 6 1461 1458 5 1464 1458 5 1464 1461
6 1473 1470 5 1476 1470 5 1476 1473 6
1485 1482 5 1488 1482 5 1488 1485 6 1497
1494 5 1500 1494 5 1500 1497 6 1509 1506
5 1512 1506 5 1512 1509 6 1521 1518 5
1524 1518 5 1524 1521 6 1533 1530 5 1536
1530 5 1536 1533 6 1545 1542 5 1548 1542
5 1548 1545 6 1557 1554 5 1560 1554 5
1560 1557 6 1569 1566 5 1572 1566 5 1572
1569 6 1581 1578 5 1584 1578 5 1584 1581
6 1593 1590 5 1596 1590 5 1596 1593 6
1605 1602 5 1608 1602 5 1608 1605 6 1617
1614 5 1620 1614 5 1620 1617 6 1629 1626
5 1632 1626 5 1632 1629 6 1641 1638 5
1644 1638 5 1644 1641 6 1653 1650 5 1656
1650 5 1656 1653 6 1665 1662 5 1668 1662
5 1668 1665 6 1677 1674 5 1680 1674 5
1680 1677 6 1689 1686 5 1692 1686 5 1692
1689 6 1701 1698 5 1704 1698 5 1704 1701
6 1713 1710 5 1716 1710 5 1716 1713 6
1725 1722 5 1728 1722 5 1728 1725 6 1737
1734 5 1740 1734 5 1740 1737 6 1749 1746
5 1752 1746 5 1752 1749 6 1761 1758 5
1764 1758 5 1764 1761 6 1773 1770 5 1776
1770 5 1776 1773 6 1785 1782 5 1788 1782
5 1788 1785 6 1797 1794 5 1800 1794 5
1800 1797 6 1809 1806 5 1812 1806 5 1812
1809 6 1821 1818 5 1824 1818 5 1824 1821
6 1833 1830 5 1836 1830 5 1836 1833 6
1845 1842 5 1848 1842 5 1848 1845 6 1857
1854 5 1860 1854 5 1860 1857 6 1869 1866
5 1872 1866 5 1872 1869 6 1881 1878 5
1884 1878 5 1884 1881 6 1893 1890 5 1896
1890 5 1896 1893 6 1905 1902 5 1908 1902
5 1908 1905 6 1917 1914 5 1920 1914 5
1920 1917 6 1929 1926 5 1932 1926 5 1932
1929 6 1941 1938 5 1944 1938 5 1944 1941
6 1953 1950 5 1956 1950 5 1956 1953 6
1965 1962 5 1968 1962 5 1968 1965 6 1977
1974 5 1980 1974 5 1980 1977 6 1989 1986
5 1992 1986 5 1992 1989 6 2001 1998 5
2004 1998 5 2004 2001 6 2013 2010 5 2016
2010 5 2016 2013 6 2025 2022 5 2028 2022
5 2028 2025 6 2037 2034 5 2040 2034 5
2040 2037 6 2049 2046 5 2052 2046 5 2052
2049 6 2061 2058 5 2064 2058 5 2064 2061
6 2073 2070 5 2076 2070 5 2076 2073 6
2085 2082 5 2088 2082 5 2088 2085 6 2097
2094 5 2100 2094 5 2100 2097 6 2109 2106
5 2112 2106 5 2112 2109 6 2121 2118 5
2124 2118 5 2124 2121 6 2133 2130 5 2136
2130 5 2136 2133 6 2145 2142 5 2148 2142
5 2148 2145 6 2157 2154 5 2160 2154 5
2160 2157 6 2169 2166 5 2172 2166 5 2172
2169 6 2181 2178 5 2184 2178 5 2184 2181
6 2193 2190 5 2196 2190 5 2196 2193 6
2205 2202 5 2208 2202 5 2208 2205 6 2217
2214 5 2220 2214 5 2220 2217 6 2229 2226
5 2232 2226 5 2232 2229 6 2241 2238 5
2244 2238 5 2244 2241 6 2253 2250 5 2256
2250 5 2256 2253 6 2265 2262 5 2268 2262
5 2268 2265 6 2277 2274 5 2280 2274 5
2280 2277 6 2289 2286 5 2292 2286 5 2292
2289 6 2301 2298 5 2304 2298 5 2304 2301
6 2313 2310 5 2316 2310 5 2316 2313 6
2325 2322 5 2328 2322 5 2328 2325 6 2337
2334 5 2340 2334 5 2340 2337 6 2349 2346
5 2352 2346 5 2352 2349 6 2361 2358 5
2364 2358 5 2364 2361 6 2373 2370 5 2376
2370 5 2376 2373 6 2385 2382 5 2388 2382
5 2388 2385 6 2397 2394 5 2400 2394 5
2400 2397 6 2409 2406 5 2412 2406 5 2412
2409 6 2421 2418 5 2424 2418 5 2424 2421
6 2433 2430 5 2436 2430 5 2436 2433 6
2445 2442 5 2448 2442 5 2448 2445 6 2457
2454 5 2460 2454 5 2460 2457 6 2469 2466
5 2472 2466 5 2472 2469 6 2481 2478 5
2484 2478 5 2484 2481 6 2493 2490 5 2496
2490 5 2496 2493 6 2505 2502 5 2508 2502
5 2508 2505 6 2517 2514 5 2520 2514 5
2520 2517 6 2529 2526 5 2532 2526 5 2532
2529 6 2541 2538 5 2544 2538 5 2544 2541
6 2553 2550 5 2556 2550 5 2556 2553 6
2565 2562 5 2568 2562 5 2568 2565 6 2577
2574 5 2580 2574 5 2580 2577 6 2589 2586
5 2592 2586 5 2592 2589 6 2601 2598 5
2604 2598 5 2604 2601 6 2613 2610 5 2616
2610 5 2616 2613 6 2625 2622 5 2628 2622
5 2628 2625 6 2637 2634 5 2640 2634 5
2640 2637 6 2649 2646 5 2652 2646 5 2652
2649 6 2661 2658 5 2664 2658 5 2664 2661
6 2673 2670 5 2676 2670 5 2676 2673 6
2685 2682 5 2688 2682 5 2688 2685 6 2697
2694 5 2700 2694 5 2700 2697 6 2709 2706
5 2712 2706 5 2712 2709 6 2721 2718 5
2724 2718 5 2724 2721 6 2733 2730 5 2736
2730 5 2736 2733 6 2745 2742 5 2748 2742
5 2748 2745 6 2757 2754 5 2760 2754 5
2760 2757 6 2769 2766 5 2772 2766 5 2772
2769 6 2781 2778 5 2784 2778 5 2784 2781
6 2793 2790 5 2796 2790 5 2796 2793 6
2805 2802 5 2808 2802 5 2808 2805 6 2817
2814 5 2820 2814 5 2820 2817 6 2829 2826
5 2832 2826 5 2832 2829 6 2841 2838 5
2844 2838 5 2844 2841 6 2853 2850 5 2856
2850 5 2856 2853 6 2865 2862 5 2868 2862
5 2868 2865 6 2877 2874 5 2880 2874 5
2880 2877 6 2889 2886 5 2892 2886 5 2892
2889 6 2901 2898 5 2904 2898 5 2904 2901
6 2913 2910 5 2916 2910 5 2916 2913 6
2925 2922 5 2928 2922 5 2928 2925 6 2937
2934 5 2940 2934 5 2940 2937 6 2949 2946
5 2952 2946 5 2952 2949 6 2961 2958 5
2964 2958 5 2964 2961 6 2973 2970 5 2976
2970 5 2976 2973 6 2985 2982 5 2988 2982
5 2988 2985 6 2997 2994 5 3000 2994 5
3000 2997 6 3009 3006 5 3012 3006 5 3012
3009 6 3021 3018 5 3024 3018 5 3024 3021
6 3033 3030 5 3036 3030 5 3036 3033 6
3045 3042 5 3048 3042 5 3048 3045 6 3057
3054 5 3060 3054 5 3060 3057 6 3069 3066
5 3072 3066 5 3072 3069 6 3081 3078 5
3084 3078 5 3084 3081 6 3093 3090 5 3096
3090 5 3096 3093 6 3105 3102 5 3108 3102
5 3108 3105 6 3117 3114 5 3120 3114 5
3120 3117 6 3129 3126 5 3132 3126 5 3132
3129 6 3141 3138 5 3144 3138 5 3144 3141
6 3153 3150 5 3156 3150 5 3156 3153 6
3165 3162 5 3168 3162 5 3168 3165 6 3177
3174 5 3180 3174 5 3180 3177 6 3189 3186
5 3192 3186 5 3192 3189 6 3201 3198 5
3204 3198 5 3204 3201 6 3213 3210 5 3216
3210 5 3216 3213 6 3225 3222 5 3228 3222
5 3228 3225 6 3237 3234 5 3240 3234 5
3240 3237 6 3249 3246 5 3252 3246 5 3252
3249 6 3261 3258 5 3264 3258 5 3264 3261
6 3273 3270 5 3276 3270 5 3276 3273 6
3285 3282 5 3288 3282 5 3288 3285 6 3297
3294 5 3300 3294 5 3300 3297 6 3309 3306
5 3312 3306 5 3312 3309 6 3321 3318 5
3324 3318 5 3324 3321 6 3333 3330 5 3336
3330 5 3336 3333 6 3345 3342 5 3348 3342
5 3348 3345 6 3357 3354 5 3360 3354 5
3360 3357 6 3369 3366 5 3372 3366 5 3372
3369 6 3381 3378 5 3384 3378 5 3384 3381
6 3393 3390 5 3396 3390 5 3396 3393 6
3405 3402 5 3408 3402 5 3408 3405 6 3417
3414 5 3420 3414 5 3420 3417 6 3429 3426
5 3432 3426 5 3432 3429 6 3441 3438 5
3444 3438 5 3444 3441 6 3453 3450 5 3456
3450 5 3456 3453 6 3465 3462 5 3468 3462
5 3468 3465 6 3477 3474 5 3480 3474 5
3480 3477 6 3489 3486 5 3492 3486 5 3492
3489 6 3501 3498 5 3504 3498 5 3504 3501
6 3513 3510 5 3516 3510 5 3516 3513 6
3525 3522 5 3528 3522 5 3528 3525 6 3537
3534 5 3540 3534 5 3540 3537 6 3549 3546
5 3552 3546 5 3552 3549 6 3561 3558 5
3564 3558 5 3564 3561 6 3573 3570 5 3576
3570 5 3576 3573 6 3585 3582 5 3588 3582
5 3588 3585 6 3597 3594 5 3600 3594 5
3600 3597 6 3609 3606 5 3612 3606 5 3612
3609 6 3621 3618 5 3624 3618 5 3624 3621
6 3633 3630 5 3636 3630 5 3636 3633 6
3645 3642 5 3648 3642 5 3648 3645 6 3657
3654 5 3660 3654 5 3660 3657 6 3669 3666
5 3672 3666 5 3672 3669 6 3681 3678 5
3684 3678 5 3684 3681 6 3693 3690 5 3696
3690 5 3696 3693 6 3705 3702 5 3708 3702
5 3708 3705 6 3717 3714 5 3720 3714 5
3720 3717 6 3729 3726 5 3732 3726 5 3732
3729 6 3741 3738 5 3744 3738 5 3744 3741
6 3753 3750 5 3756 3750 5 3756 3753 6
3765 3762 5 3768 3762 5 3768 3765 6 3777
3774 5 3780 3774 5 3780 3777 6 3789 3786
5 3792 3786 5 3792 3789 6 3801 3798 5
3804 3798 5 3804 3801 6 3813 3810 5 3816
3810 5 3816 3813 6 3825 3822 5 3828 3822
5 3828 3825 6 3837 3834 5 3840 3834 5
3840 3837 6 3849 3846 5 3852 3846 5 3852
3849 6 3861 3858 5 3864 3858 5 3864 3861
6 3873 3870 5 3876 3870 5 3876 3873 6
3885 3882 5 3888 3882 5 3888 3885 6 3897
3894 5 3900 3894 5 3900 3897 6 3909 3906
5 3912 3906 5 3912 3909 6 3921 3918 5
3924 3918 5 3924 3921 6 3933 3930 5 3936
3930 5 3936 3933 6 3945 3942 5 3948 3942
5 3948 3945 6 3957 3954 5 3960 3954 5
3960 3957 6 3969 3966 5 3972 3966 5 3972
3969 6 3981 3978 5 3984 3978 5 3984 3981
6 3993 3990 5 3996 3990 5 3996 3993 6
4005 4002 5 4008 4002 5 4008 4005 6 4017
4014 5 4020 4014 5 4020 4017 6 4029 4026
5 4032 4026 5 4032 4029 6 4041 4038 5
4044 4038 5 4044 4041 6 4053 4050 5 4056
4050 5 4056 4053 6 4065 4062 5 4068 4062
5 4068 4065 6 4077 4074 5 4080 4074 5
4080 4077 6 4089 4086 5 4092 4086 5 4092
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%FLAG HBOND_ACOEF
%FORMAT(5E16.8)
0.00000000E+00
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%FORMAT(5E16.8)
0.00000000E+00
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%FLAG AMBER_ATOM_TYPE
%FORMAT(20a4)
CT HC HC CT HC CT HC HC HC CT HC HC HC HC OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP
%FLAG TREE_CHAIN_CLASSIFICATION
%FORMAT(20a4)
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
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E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E M S E E M S E E M S E E M S
E E M S E E
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%FLAG IROTAT
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%FLAG SOLVENT_POINTERS
%FORMAT(3I8)
1 509 2
%FLAG ATOMS_PER_MOLECULE
%FORMAT(10I8)
14 4 4 4 4 4 4 4 4 4
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%FLAG BOX_DIMENSIONS
%FORMAT(5E16.8)
1.09471219E+02 2.94608414E+01 2.94608414E+01 2.94608414E+01
%FLAG RADII
%FORMAT(5E16.8)
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8.50000000E-01 8.50000000E-01 8.00000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.00000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.00000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.00000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.00000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.00000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.00000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.00000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.00000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.00000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.00000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.00000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.00000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.00000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.00000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.00000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.00000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.00000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.00000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.00000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.00000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.00000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.00000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.00000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.00000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.00000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.00000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.00000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.00000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.00000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.00000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.00000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.00000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.00000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.00000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.00000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.00000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.00000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.00000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.00000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.00000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.00000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.00000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.00000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.00000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.00000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.00000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.00000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.00000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.00000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.00000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.00000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.00000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.00000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.00000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.00000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.00000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.00000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.00000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.00000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.00000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.00000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.00000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.00000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.00000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.00000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.00000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.00000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.00000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.00000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.00000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.00000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.00000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.00000000E-01
8.50000000E-01 8.50000000E-01 8.50000000E-01 8.00000000E-01 8.50000000E-01
8.50000000E-01 8.50000000E-01 8.00000000E-01 8.50000000E-01 8.50000000E-01
8.50000000E-01 8.00000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
8.00000000E-01
%FLAG PERT_BOND_ATOMS
%FORMAT(10I8)
0 3 0 6 0 9 0 39 9 12
9 15 9 27 15 18 15 21 15 24
27 30 27 33 27 36
%FLAG PERT_BOND_PARAMS
%FORMAT(10I8)
1 1 3 1 1 3 3 1 1 1
1 1 1 2 2 4 2 2 4 4
2 2 2 2 2 2
%FLAG PERT_ANGLE_ATOMS
%FORMAT(10I8)
0 9 12 0 9 15 0 9 27 3
0 6 3 0 9 3 0 39 6 0
9 6 0 39 9 0 39 9 15 18
9 15 21 9 15 24 9 27 30 9
27 33 9 27 36 12 9 15 12 9
27 15 9 27 18 15 21 18 15 24
21 15 24 30 27 33 30 27 36 33
27 36
%FLAG PERT_ANGLE_PARAMS
%FORMAT(10I8)
1 3 3 5 1 5 1 5 1 1
1 1 1 1 1 1 1 3 5 5
5 5 5 5 2 4 4 6 2 6
2 6 2 2 2 2 2 2 2 2
2 4 6 6 6 6 6 6
%FLAG PERT_DIHEDRAL_ATOMS
%FORMAT(10I8)
0 9 15 18 0 9 15 21 0 9
15 24 0 9 27 30 0 9 27 33
0 9 27 36 3 0 9 12 3 0
9 15 3 0 9 27 6 0 9 12
6 0 9 15 6 0 9 27 39 0
9 12 12 9 15 18 12 9 15 21
12 9 15 24 12 9 27 30 12 9
27 33 12 9 27 36 39 0 9 15
15 9 27 30 15 9 27 33 15 9
27 36 18 15 9 27 21 15 9 27
24 15 9 27 39 0 9 27
%FLAG PERT_DIHEDRAL_PARAMS
%FORMAT(10I8)
1 1 1 1 1 1 2 1 1 2
1 1 2 2 2 2 2 2 2 1
1 1 1 1 1 1 1 1 1 1
1 1 1 2 1 1 2 1 1 2
2 2 2 2 2 2 1 1 1 1
1 1 1 1
%FLAG PERT_RESIDUE_NAME
%FORMAT(20a4)
LEU WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT
%FLAG PERT_ATOM_NAME
%FORMAT(20a4)
CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23HB1 O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1 H2 EPW O H1
H2 EPW O H1 H2 EPW
%FLAG PERT_ATOM_SYMBOL
%FORMAT(20a4)
DC DH DH DC DH DC DH DH DH DC DH DH DH DH OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW HW EP OW HW
HW EP OW HW HW EP
%FLAG ALMPER
%FORMAT(5E16.8)
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%FLAG PERT_ATOM_TYPE_INDEX
%FORMAT(10I8)
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%FLAG PERT_CHARGE
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