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4299
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4460
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4680
4681
4682
4683
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4689
4690
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;
; 
;       This source code is part of
; 
;        G   R   O   M   A   C   S
; 
; GROningen MAchine for Chemical Simulations
; 
;               VERSION 3.0b
; 
; Copyright (c) 1991-2001
; BIOSON Research Institute, Dept. of Biophysical Chemistry
; University of Groningen, The Netherlands
; 
; Please use these references in all publications using GROMACS:
; GROMACS: A message-passing parallel molecular dynamics implementation
; H.J.C. Berendsen, D. van der Spoel and R. van Drunen
; Comp. Phys. Comm. 91, 43-56 (1995)
; 
; GROMACS 3.0: A package for molecular simulation and trajectory analysis
; Erik Lindahl, Berk Hess and David van der Spoel
; J. Mol. Mod. 7 pp. 306-317 (2001)
; 
; Also check out our WWW page:
; http://www.gromacs.org
; or e-mail to:
; gromacs@gromacs.org
; 
; And Hey:
; GROningen MAchine for Chemical Simulation
;
[ bondedtypes ]
; Col 1: Type of bond
; Col 2: Type of angles
; Col 3: Type of proper dihedrals
; Col 4: Type of improper dihedrals
; Col 5: Generate all dihedrals if 1, only heavy atoms of 0.
; Col 6: Number of excluded neighbors for nonbonded interactions
; Col 7: Generate 1,4 interactions between pairs of hydrogens if 1
; Col 8: Remove propers over the same bond as an improper if it is 1
; bonds  angles  dihedrals  impropers all_dihedrals nrexcl HH14 RemoveDih
     1       1          1          2        0         3      0     1

[ ABU ]
 [ atoms ]
     N     N  -0.280     0
     H     H   0.280     0
    CA   CH1   0.000     1
    CB   CH2   0.000     2
    CG   CH3   0.000     3
     C     C   0.380     4
     O     O  -0.380     4
 [ bonds ]
     N     H
     N    CA
    CA     C
     C     O
    -C     N
    CA    CB
    CB    CG
 [ impropers ]
     N    -C    CA     H
    -C   -CA     N    -O
    CA     N     C    CB

[ ACE ]
 [ atoms ]
    CA   CH3   0.000     0
     C     C   0.380     1
     O     O  -0.380     1
 [ bonds ]
     C    CA
     C     O

[ ADE ]
 [ atoms ]
     P     P   0.990     0
   O1P    OM  -0.635     0
   O2P    OM  -0.635     0
   O5*    OS  -0.360     0
   C5*   CS2   0.000     1
   C4*   CS1   0.160     2
   O4*    OS  -0.360     2
   C1*   CS1   0.200     2
    N9  NR5*  -0.200     3
    C4    CB   0.200     3
    N3   NR6  -0.360     4
    C2  CR61   0.360     4
    N1   NR6  -0.360     5
    C6    CB   0.360     5
    N6    NT  -0.830     6
   H61     H   0.415     6
   H62     H   0.415     6
    C5    CB   0.000     7
    N7   NR5  -0.360     8
    C8  CR51   0.360     8
   C2*   CS1   0.150     9
   O2*    OA  -0.548     9
   H2*    HO   0.398     9
   C3*   CS1   0.000    10
   O3*    OS  -0.360    11
 [ bonds ]
     P   O1P
     P   O2P
     P   O5*
   O5*   C5*
   C5*   C4*
   C4*   O4*
   C4*   C3*
   O4*   C1*
   C1*    N9
   C1*   C2*
    N9    C4
    N9    C8
    C4    N3
    C4    C5
    N3    C2
    C2    N1
    N1    C6
    C6    N6
    C6    C5
    N6   H61
    N6   H62
    C5    N7
    N7    C8
   C2*   O2*
   C2*   C3*
   O2*   H2*
   C3*   O3*
  -O3*     P
 [ impropers ]
   C4*   O4*   C5*   C3*
   C3*   C2*   O3*   C4*
   C1*    N9   O4*   C2*
    N9    C8    C4   C1*
    C4    N9    C8    N7
    C8    N9    C4    C5
    N9    C8    N7    C5
    N9    C4    C5    N7
    C8    N7    C5    C4
    C4    N9    N3    C5
    C5    C6    N7    C4
    N3    C4    C5    C6
    C4    C5    C6    N1
    C5    C4    N3    C2
    C5    C6    N1    C2
    C4    N3    C2    N1
    N3    C2    N1    C6
    C6    C5    N1    N6
    N6   H61   H62    C6
   C2*   O2*   C3*   C1*

[ AIB ]
 [ atoms ]
     N     N  -0.280     0
     H     H   0.280     0
    CA   CH1   0.000     1
    CB1  CH3   0.000     2
    CB2  CH3   0.000     3
     C     C   0.380     4
     O     O  -0.380     4
 [ bonds ]
     N     H
     N    CA
    CA     C
     C     O
    -C     N
    CA    CB1
    CA    CB2
 [ impropers ]
     N    -C    CA     H
    -C   -CA     N    -O
    CA     N     C    CB1

[ ALA ]
 [ atoms ]
     N     N  -0.280     0
     H     H   0.280     0
    CA   CH1   0.000     1
    CB   CH3   0.000     2
     C     C   0.380     3
     O     O  -0.380     3
 [ bonds ]
     N     H
     N    CA
    CA     C
     C     O
    -C     N
    CA    CB
 [ impropers ]
     N    -C    CA     H
    -C   -CA     N    -O
    CA     N     C    CB

[ ARG ]
 [ atoms ]
     N     N  -0.280     0
     H     H   0.280     0
    CA   CH1   0.000     1
    CB   CH2   0.000     2
    CG   CH2   0.000     3
    CD   CH2   0.090     4
    NE    NE  -0.110     4
    HE     H   0.240     4
    CZ     C   0.340     4
   NH1    NZ  -0.260     4
  HH11     H   0.240     4
  HH12     H   0.240     4
   NH2    NZ  -0.260     4
  HH21     H   0.240     4
  HH22     H   0.240     4
     C     C   0.380     5
     O     O  -0.380     5
 [ bonds ]
     N     H
     N    CA
    CA     C
     C     O
    -C     N
    CA    CB
    CB    CG
    CG    CD
    CD    NE
    NE    HE
    NE    CZ
    CZ   NH1
    CZ   NH2
   NH1  HH11
   NH1  HH12
   NH2  HH21
   NH2  HH22
 [ impropers ]
     N    -C    CA     H
    -C   -CA     N    -O
    CA     N     C    CB
    NE    CD    CZ    HE
    CZ   NH1   NH2    NE
   NH1  HH11  HH12    CZ
   NH2  HH21  HH22    CZ

[ ARGN ]
 [ atoms ]
     N     N  -0.280     0
     H     H   0.280     0
    CA   CH1   0.000     1
    CB   CH2   0.000     2
    CG   CH2   0.000     3
    CD   CH2   0.000     4
    NE    NE  -0.280     5
    HE     H   0.280     5
    CZ     C   0.150     6
   NH1    NE  -0.548     6
   HH1     H   0.398     6
   NH2    NZ  -0.830     7
  HH21     H   0.415     7
  HH22     H   0.415     7
     C     C   0.380     8
     O     O  -0.380     8
 [ bonds ]
     N     H
     N    CA
    CA     C
     C     O
    -C     N
    CA    CB
    CB    CG
    CG    CD
    CD    NE
    NE    HE
    NE    CZ
    CZ   NH1
    CZ   NH2
   NH1   HH1
   NH2  HH21
   NH2  HH22
 [ impropers ]
     N    -C    CA     H
    -C   -CA     N    -O
    CA     N     C    CB
    NE    CD    CZ    HE
    CZ   NH1   NH2    NE
   NH2  HH21  HH22    CZ

[ ASN ]
 [ atoms ]
     N     N  -0.280     0
     H     H   0.280     0
    CA   CH1   0.000     1
    CB   CH2   0.000     2
    CG     C   0.380     3
   OD1     O  -0.380     3
   ND2    NT  -0.830     4
  HD21     H   0.415     4
  HD22     H   0.415     4
     C     C   0.380     5
     O     O  -0.380     5
 [ bonds ]
     N     H
     N    CA
    CA     C
     C     O
    -C     N
    CA    CB
    CB    CG
    CG   OD1
    CG   ND2
   ND2  HD21
   ND2  HD22
 [ impropers ]
     N    -C    CA     H
    -C   -CA     N    -O
    CA     N     C    CB
    CG   OD1   ND2    CB
   ND2  HD21  HD22    CG

[ ASP ]
 [ atoms ]
     N     N  -0.280     0
     H     H   0.280     0
    CA   CH1   0.000     1
    CB   CH2   0.000     2
    CG     C   0.270     3
   OD1    OM  -0.635     3
   OD2    OM  -0.635     3
     C     C   0.380     4
     O     O  -0.380     4
 [ bonds ]
     N     H
     N    CA
    CA     C
     C     O
    -C     N
    CA    CB
    CB    CG
    CG   OD1
    CG   OD2
 [ impropers ]
     N    -C    CA     H
    -C   -CA     N    -O
    CA     N     C    CB
    CG   OD1   OD2    CB

[ ASPH ]
 [ atoms ]
     N     N  -0.280     0
     H     H   0.280     0
    CA   CH1   0.000     1
    CB   CH2   0.000     2
    CG     C   0.530     3
   OD1     O  -0.380     3
   OD2    OA  -0.548     3
   HD2    HO   0.398     3
     C     C   0.380     4
     O     O  -0.380     4
 [ bonds ]
     N     H
     N    CA
    CA     C
     C     O
    -C     N
    CA    CB
    CB    CG
    CG   OD1
    CG   OD2
   OD2   HD2
 [ impropers ]
     N    -C    CA     H
    -C   -CA     N    -O
    CA     N     C    CB
    CG   OD1   OD2    CB

[ ATP ]
 [ atoms ]
   AN9  NR5*  -0.200     0
   AC4    CB   0.200     0
   AN3   NR6  -0.360     1
   AC2  CR61   0.360     1
   AN1   NR6  -0.360     2
   AC6    CB   0.360     2
   AN6    NT  -0.830     3
  AH61     H   0.415     3
  AH62     H   0.415     3
   AC5    CB   0.000     4
   AN7   NR5  -0.360     5
   AC8  CR51   0.360     5
  AC1*   CS1   0.200     6
  AO4*    OS  -0.360     6
  AC4*   CS1   0.160     6
  AC2*   CS1   0.150     7
  AO2*    OA  -0.548     7
  AH2*    HO   0.398     7
  AC3*   CS1   0.150     8
  AO3*    OA  -0.548     8
  AH3*    HO   0.398     8
  AC5*   CS2   0.000     9
  AO5*    OS  -0.360    10
   APA     P   0.705    10
 AO1PA    OM  -0.635    10
 AO2PA    OM  -0.635    10
 AO3PA    OS  -0.360    11
   APB     P   0.705    11
 AO1PB    OM  -0.635    11
 AO2PB    OM  -0.635    11
 AO3PB    OS  -0.360    12
   APG     P   0.630    12
 AO1PG    OM  -0.635    12
 AO2PG    OM  -0.635    12
 AO3PG    OA  -0.548    12
 AH3PG    HO   0.398    12
 [ bonds ]
   AN9   AC4
   AN9   AC8
   AN9  AC1*
   AC4   AN3
   AC4   AC5
   AN3   AC2
   AC2   AN1
   AN1   AC6
   AC6   AN6
   AC6   AC5
   AN6  AH61
   AN6  AH62
   AC5   AN7
   AN7   AC8
  AC1*  AO4*
  AC1*  AC2*
  AO4*  AC4*
  AC4*  AC3*
  AC4*  AC5*
  AC2*  AO2*
  AC2*  AC3*
  AO2*  AH2*
  AC3*  AO3*
  AO3*  AH3*
  AC5*  AO5*
  AO5*   APA
   APA AO1PA
   APA AO2PA
   APA AO3PA
 AO3PA   APB
   APB AO1PB
   APB AO2PB
   APB AO3PB
 AO3PB   APG
   APG AO1PG
   APG AO2PG
   APG AO3PG
 AO3PG AH3PG
 [ impropers ]
   AN9   AC8   AC4  AC1*
   AC4   AN9   AC8   AN7
   AC8   AN9   AC4   AC5
   AN9   AC8   AN7   AC5
   AN9   AC4   AC5   AN7
   AC8   AN7   AC5   AC4
   AC4   AN9   AN3   AC5
   AC5   AC6   AN7   AC4
   AN3   AC4   AC5   AC6
   AC4   AC5   AC6   AN1
   AC5   AC4   AN3   AC2
   AC5   AC6   AN1   AC2
   AC4   AN3   AC2   AN1
   AN3   AC2   AN1   AC6
   AC6   AC5   AN1   AN6
   AN6  AH61  AH62   AC6
  AC1*   AN9  AO4*  AC2*
  AC4*  AO4*  AC5*  AC3*
  AC2*  AO2*  AC3*  AC1*
  AC3*  AC2*  AO3*  AC4*

[ BEN ]
 [ atoms ]
    C1    CB   0.000     0
    C2   CR6  -0.140     1
    H2   HCR   0.140     1
    C3   CR6  -0.140     2
    H3   HCR   0.140     2
    C4   CR6  -0.140     3
    H4   HCR   0.140     4
    C5   CR6  -0.140     5
    H5   HCR   0.140     6
    C6   CR6  -0.140     7
    H6   HCR   0.140     7
    C7     C   0.560     8
    N1    NZ  -0.260     8
   H11     H   0.240     8
   H12     H   0.240     8
    N2    NZ  -0.260     8
   H21     H   0.240     8
   H22     H   0.240     8
 [ bonds ]
    C1    C2
    C2    C3
    C3    C4
    C4    C5
    C5    C6
    C6    C1
    C1    C7
    C7    N1
    C7    N2
    C2    H2
    C3    H3
    C4    H4
    C5    H5
    C6    H6
    N1   H11
    N1   H12
    N2   H21
    N2   H22
 [ impropers ]
    C1    C2    C3    C4
    C2    C3    C4    C5
    C3    C4    C5    C6
    C4    C5    C6    C1
    C5    C6    C1    C2
    C6    C1    C2    C3
    C2    C1    C3    H2
    C3    C2    C4    H3
    C4    C3    C5    H4
    C5    C4    C6    H5
    C6    C5    C1    H6
    C1    C6    C2    C7
    C7    N1    N2    C1
    C6    C1    C7    N2
    C2    C1    C7    N1
    N1   H11   H12    C7
    N2   H21   H22    C7

[ C10 ]
 [ atoms ]
    C1   CP3   0.000     0
    C2   CP2   0.000     1
    C3   CP2   0.000     2
    C4   CP2   0.000     3
    C5   CP2   0.000     4
    C6   CP2   0.000     5
    C7   CP2   0.000     6
    C8   CP2   0.000     7
    C9   CP2   0.000     8
   C10   CP3   0.000     9
 [ bonds ]
    C1    C2
    C2    C3
    C3    C4
    C4    C5
    C5    C6
    C6    C7
    C7    C8
    C8    C9
    C9   C10

[ CA ]
 [ atoms ]
    CA    CA   2.000     0

[ CL ]
 [ atoms ]
    CL    CL  -1.000     0

[ CYS2 ]
 [ atoms ]
     N     N  -0.280     0
     H     H   0.280     0
    CA   CH1   0.000     1
    CB   CH2   0.000     2
    SG     S   0.000     3
     C     C   0.380     4
     O     O  -0.380     4
 [ bonds ]
     N     H
     N    CA
    CA     C
     C     O
    -C     N
    CA    CB
    CB    SG
 [ impropers ]
     N    -C    CA     H
    -C   -CA     N    -O
    CA     N     C    CB

[ CYSH ]
 [ atoms ]
     N     N  -0.280     0
     H     H   0.280     0
    CA   CH1   0.000     1
    CB   CH2   0.000     2
    SG     S  -0.064     3
    HG    HS   0.064     3
     C     C   0.380     4
     O     O  -0.380     4
 [ bonds ]
     N     H
     N    CA
    CA     C
     C     O
    -C     N
    CA    CB
    CB    SG
    SG    HG
 [ impropers ]
     N    -C    CA     H
    -C   -CA     N    -O
    CA     N     C    CB

[ CYT ]
 [ atoms ]
     P     P   0.990     0
   O1P    OM  -0.635     0
   O2P    OM  -0.635     0
   O5*    OS  -0.360     0
   C5*   CS2   0.000     1
   C4*   CS1   0.160     2
   O4*    OS  -0.360     2
   C1*   CS1   0.200     2
    N1  NR6*  -0.200     3
    C6  CR61   0.200     3
    C2    CB   0.380     4
    O2     O  -0.380     4
    N3   NR6  -0.360     5
    C4    CB   0.360     5
    N4    NT  -0.830     6
   H41     H   0.415     6
   H42     H   0.415     6
    C5  CR61   0.000     7
   C2*   CS1   0.150     8
   O2*    OA  -0.548     8
   H2*    HO   0.398     8
   C3*   CS1   0.000     9
   O3*    OS  -0.360    10
 [ bonds ]
     P   O1P
     P   O2P
     P   O5*
   O5*   C5*
   C5*   C4*
   C4*   O4*
   C4*   C3*
   O4*   C1*
   C1*    N1
   C1*   C2*
    N1    C6
    N1    C2
    C6    C5
    C2    O2
    C2    N3
    N3    C4
    C4    N4
    C4    C5
    N4   H41
    N4   H42
   C2*   O2*
   C2*   C3*
   O2*   H2*
   C3*   O3*
  -O3*     P
 [ impropers ]
   C4*   O4*   C5*   C3*
   C3*   C2*   O3*   C4*
   C1*    N1   O4*   C2*
    N1    C6    C2   C1*
    C2    N1    C6    C5
    C6    N1    C2    N3
    N1    C6    C5    C4
    N1    C2    N3    C4
    C6    C5    C4    N3
    C2    N3    C4    C5
    C2    N3    N1    O2
    C4    C5    N3    N4
    N4   H41   H42    C4
   C2*   O2*   C3*   C1*

[ CYT* ]
 [ atoms ]
   C4*   CS1   0.160     0
   O4*    OS  -0.360     0
   C1*   CS1   0.200     0
    N1  NR6*  -0.200     1
    C6  CR61   0.200     1
    C2    CB   0.380     2
    O2     O  -0.380     2
    N3   NR6  -0.360     3
    C4    CB   0.360     3
    N4    NT  -0.830     4
   H41     H   0.415     4
   H42     H   0.415     4
    C5  CR61   0.000     5
   C2*   CS1   0.150     6
   O2*    OA  -0.548     6
   H2*    HO   0.398     6
   C3*   CS1   0.000     7
   O3*    OS  -0.360     8
   SI1    SI   0.540     8
   OSI    OS  -0.360     8
   SI2    SI   0.540     8
   O5*    OS  -0.360     8
   C5*   CS2   0.000     9
   C11   CH1   0.000    10
  C111   CH3   0.000    11
  C112   CH3   0.000    12
   C12   CH1   0.000    13
  C121   CH3   0.000    14
  C122   CH3   0.000    15
   C21   CH1   0.000    16
  C211   CH3   0.000    17
  C212   CH3   0.000    18
   C22   CH1   0.000    19
  C221   CH3   0.000    20
  C222   CH3   0.000    21
 [ bonds ]
   C4*   O4*
   C4*   C3*
   C4*   C5*
   O4*   C1*
   C1*    N1
   C1*   C2*
    N1    C6
    N1    C2
    C6    C5
    C2    O2
    C2    N3
    N3    C4
    C4    N4
    C4    C5
    N4   H41
    N4   H42
   C2*   O2*
   C2*   C3*
   O2*   H2*
   C3*   O3*
   O3*   SI1
   SI1   OSI
   SI1   C11
   SI1   C12
   OSI   SI2
   SI2   O5*
   SI2   C21
   SI2   C22
   O5*   C5*
   C11  C111
   C11  C112
   C12  C121
   C12  C122
   C21  C211
   C21  C212
   C22  C221
   C22  C222
 [ impropers ]
   C4*   O4*   C5*   C3*
   C3*   C2*   O3*   C4*
   C2*   O2*   C3*   C1*
   C1*    N1   O4*   C2*
    N1    C6    C2   C1*
    C2    N1    C6    C5
    C6    N1    C2    N3
    N1    C6    C5    C4
    N1    C2    N3    C4
    C6    C5    C4    N3
    C2    N3    C4    C5
    C2    N3    N1    O2
    C4    C5    N3    N4
    N4   H41   H42    C4
   C11  C112  C111   SI1
   C12  C122  C121   SI1
   C21  C212  C211   SI2
   C22  C222  C221   SI2

[ DADE ]
 [ atoms ]
     P     P   0.990     0
   O1P    OM  -0.635     0
   O2P    OM  -0.635     0
   O5*    OS  -0.360     0
   C5*   CS2   0.000     1
   C4*   CS1   0.160     2
   O4*    OS  -0.360     2
   C1*   CS1   0.200     2
    N9  NR5*  -0.200     3
    C4    CB   0.200     3
    N3   NR6  -0.360     4
    C2  CR61   0.360     4
    N1   NR6  -0.360     5
    C6    CB   0.360     5
    N6    NT  -0.830     6
   H61     H   0.415     6
   H62     H   0.415     6
    C5    CB   0.000     7
    N7   NR5  -0.360     8
    C8  CR51   0.360     8
   C2*   CS2   0.000     9
   C3*   CS1   0.000    10
   O3*    OS  -0.360    11
 [ bonds ]
     P   O1P
     P   O2P
     P   O5*
   O5*   C5*
   C5*   C4*
   C4*   O4*
   C4*   C3*
   O4*   C1*
   C1*    N9
   C1*   C2*
    N9    C4
    N9    C8
    C4    N3
    C4    C5
    N3    C2
    C2    N1
    N1    C6
    C6    N6
    C6    C5
    N6   H61
    N6   H62
    C5    N7
    N7    C8
   C2*   C3*
   C3*   O3*
  -O3*     P
 [ impropers ]
   C4*   O4*   C5*   C3*
   C3*   C2*   O3*   C4*
   C1*    N9   O4*   C2*
    N9    C8    C4   C1*
    C4    N9    C8    N7
    C8    N9    C4    C5
    N9    C8    N7    C5
    N9    C4    C5    N7
    C8    N7    C5    C4
    C4    N9    N3    C5
    C5    C6    N7    C4
    N3    C4    C5    C6
    C4    C5    C6    N1
    C5    C4    N3    C2
    C5    C6    N1    C2
    C4    N3    C2    N1
    N3    C2    N1    C6
    C6    C5    N1    N6
    N6   H61   H62    C6

[ DCYT ]
 [ atoms ]
     P     P   0.990     0
   O1P    OM  -0.635     0
   O2P    OM  -0.635     0
   O5*    OS  -0.360     0
   C5*   CS2   0.000     1
   C4*   CS1   0.160     2
   O4*    OS  -0.360     2
   C1*   CS1   0.200     2
    N1  NR6*  -0.200     3
    C6  CR61   0.200     3
    C2    CB   0.380     4
    O2     O  -0.380     4
    N3   NR6  -0.360     5
    C4    CB   0.360     5
    N4    NT  -0.830     6
   H41     H   0.415     6
   H42     H   0.415     6
    C5  CR61   0.000     7
   C2*   CS2   0.000     8
   C3*   CS1   0.000     9
   O3*    OS  -0.360    10
 [ bonds ]
     P   O1P
     P   O2P
     P   O5*
   O5*   C5*
   C5*   C4*
   C4*   O4*
   C4*   C3*
   O4*   C1*
   C1*    N1
   C1*   C2*
    N1    C6
    N1    C2
    C6    C5
    C2    O2
    C2    N3
    N3    C4
    C4    N4
    C4    C5
    N4   H41
    N4   H42
   C2*   C3*
   C3*   O3*
  -O3*     P
 [ impropers ]
   C4*   O4*   C5*   C3*
   C3*   C2*   O3*   C4*
   C1*    N1   O4*   C2*
    N1    C6    C2   C1*
    C2    N1    C6    C5
    C6    N1    C2    N3
    N1    C6    C5    C4
    N1    C2    N3    C4
    C6    C5    C4    N3
    C2    N3    C4    C5
    C2    N3    N1    O2
    C4    C5    N3    N4
    N4   H41   H42    C4

[ DDPC ]
 [ atoms ]
    C1   CH3   0.124     0
    C2   CH3   0.124     0
    C3   CH3   0.124     0
    N4    NL   0.004     0
    C5   CH2   0.124     0
    C6   CH2   0.000     1
    O7    OS  -0.180     2
    P8     P   0.500     2
    O9    OM  -0.320     2
   O10    OM  -0.320     2
   O11    OS  -0.180     2
   C12   CH2   0.000     3
   C13   CH1   0.100     4
   O14    OS  -0.180     4
   C15     C   0.270     4
   O16     O  -0.190     4
   C17   CH2   0.000     5
   C18   CH2   0.000     6
   C19   CH2   0.000     7
   C20   CH2   0.000     8
   C21   CH2   0.000     9
   C22   CH2   0.000    10
   C23   CH2   0.000    11
   C24   CH2   0.000    12
   C25   CH3   0.000    13
   C26   CH2   0.100    14
   O27    OS  -0.180    14
   C28     C   0.270    14
   O29     O  -0.190    14
   C30   CH2   0.000    15
   C31   CH2   0.000    16
   C32   CH2   0.000    17
   C33   CH2   0.000    18
   C34   CH2   0.000    19
   C35   CH2   0.000    20
   C36   CH2   0.000    21
   C37   CH2   0.000    22
   C38   CH3   0.000    23
 [ bonds ]
    C1    N4
    C2    N4
    C3    N4
    N4    C5
    C5    C6
    C6    O7
    O7    P8
    P8    O9
    P8   O10
    P8   O11
   O11   C12
   C12   C13
   C13   O14
   O14   C15
   C15   O16
   C15   C17
   C17   C18
   C18   C19
   C19   C20
   C20   C21
   C21   C22
   C22   C23
   C23   C24
   C24   C25
   C13   C26
   C26   O27
   O27   C28
   C28   O29
   C28   C30
   C30   C31
   C31   C32
   C32   C33
   C33   C34
   C34   C35
   C35   C36
   C36   C37
   C37   C38
 [ impropers ]
   C13   O14   C26   C12
   C15   O14   C17   O16
   C28   O27   C30   O29

[ DGUA ]
 [ atoms ]
     P     P   0.990     0
   O1P    OM  -0.635     0
   O2P    OM  -0.635     0
   O5*    OS  -0.360     0
   C5*   CS2   0.000     1
   C4*   CS1   0.160     2
   O4*    OS  -0.360     2
   C1*   CS1   0.200     2
    N9  NR5*  -0.200     3
    C4    CB   0.200     3
    N3   NR6  -0.360     4
    C2    CB   0.360     4
    N2    NT  -0.830     5
   H21     H   0.415     5
   H22     H   0.415     5
    N1  NR6*  -0.280     6
    H1     H   0.280     6
    C6    CB   0.380     7
    O6     O  -0.380     7
    C5    CB   0.000     8
    N7   NR5  -0.360     9
    C8  CR51   0.360     9
   C2*   CS2   0.000    10
   C3*   CS1   0.000    11
   O3*    OS  -0.360    12
 [ bonds ]
     P   O1P
     P   O2P
     P   O5*
   O5*   C5*
   C5*   C4*
   C4*   O4*
   C4*   C3*
   O4*   C1*
   C1*    N9
   C1*   C2*
    N9    C4
    N9    C8
    C4    N3
    C4    C5
    N3    C2
    C2    N2
    C2    N1
    N2   H21
    N2   H22
    N1    H1
    N1    C6
    C6    O6
    C6    C5
    C5    N7
    N7    C8
   C2*   C3*
   C3*   O3*
  -O3*     P
 [ impropers ]
   C4*   O4*   C5*   C3*
   C3*   C2*   O3*   C4*
   C1*    N9   O4*   C2*
    N9    C8    C4   C1*
    C4    N9    C8    N7
    C8    N9    C4    C5
    N9    C8    N7    C5
    N9    C4    C5    N7
    C8    N7    C5    C4
    C4    N9    N3    C5
    C5    C6    N7    C4
    N3    C4    C5    C6
    C4    C5    C6    N1
    C5    C4    N3    C2
    C5    C6    N1    C2
    C4    N3    C2    N1
    N3    C2    N1    C6
    C2    N1    N3    N2
    N2   H21   H22    C2
    N1    C6    C2    H1
    C6    C5    N1    O6

[ DHF ]
 [ atoms ]
    N1   NR6  -0.360     0
    C2    CB   0.360     0
   NA2    NT  -0.830     1
  HA21     H   0.415     1
  HA22     H   0.415     1
    N3  NR6*  -0.280     2
   HA3     H   0.280     2
    C4    CB   0.380     3
   OA4     O  -0.380     3
   C4A    CB   0.000     4
    N5   NR6  -0.360     5
    C6    CB   0.360     5
    C7   CS2   0.000     6
    N8  NR6*  -0.280     7
   HA8     H   0.280     7
   C8A    CB   0.000     8
    C9   CH2   0.000     9
   N10  NR6*  -0.280    10
   H10     H   0.280    10
   C14    CB   0.000    11
   C13  CR61   0.000    12
   C15  CR61   0.000    13
   C12  CR61   0.000    14
   C16  CR61   0.000    15
   C11    CB   0.000    16
     C     C   0.380    17
     O     O  -0.380    17
     N     N  -0.280    18
     H     H   0.280    18
    CA   CH1   0.000    19
    CB   CH2   0.000    20
    CG   CH2   0.000    21
    CD     C   0.270    22
   OE1    OM  -0.635    22
   OE2    OM  -0.635    22
    CT     C   0.270    23
    O1    OM  -0.635    23
    O2    OM  -0.635    23
 [ bonds ]
    N1    C2
    N1   C8A
    C2   NA2
    C2    N3
   NA2  HA21
   NA2  HA22
    N3   HA3
    N3    C4
    C4   OA4
    C4   C4A
   C4A    N5
   C4A   C8A
    N5    C6
    C6    C7
    C6    C9
    C7    N8
    N8   HA8
    N8   C8A
    C9   N10
   N10   H10
   N10   C14
   C14   C13
   C14   C15
   C13   C12
   C15   C16
   C12   C11
   C16   C11
   C11     C
     C     O
     C     N
     N     H
     N    CA
    CA    CB
    CA    CT
    CB    CG
    CG    CD
    CD   OE1
    CD   OE2
    CT    O1
    CT    O2
 [ impropers ]
    C2    N1    N3   NA2
   NA2  HA21  HA22    C2
    N3    C2    C4   HA3
    C4    N3   C4A   OA4
    N1    C2    N3    C4
    C2    N3    C4   C4A
    N3    C4   C4A   C8A
    C4   C4A   C8A    N1
   C4A   C8A    N1    C2
   C8A    N1    C2    N3
   C4A    C4    N5   C8A
   C8A    N1    N8   C4A
   C4A    N5    C6    C7
    N5    C6    C7    N8
    C6    C7    N8   C8A
    C7    N8   C8A   C4A
    N8   C8A   C4A    N5
   C8A   C4A    N5    C6
    N8    C7   C8A   HA8
    C6    N5    C7    C9
   N10    C9   C14   H10
   C14   C13   C15   N10
   C14   C13   C12   C11
   C14   C15   C16   C11
   C13   C14   C15   C16
   C15   C14   C13   C12
   C13   C12   C11   C16
   C15   C16   C11   C12
   C11   C12   C16     C
     C   C11     N     O
     N     C    CA     H
    CA     N    CT    CB
    CD   OE1   OE2    CG
    CT    CA    O2    O1

[ DMSO ]
 [ atoms ]
    DS     S   0.540     0
    DO     O  -0.540     0
   DC1   CH3   0.000     1
   DC2   CH3   0.000     2
 [ bonds ]
    DS    DO
    DS   DC1
    DS   DC2

[ DPPC ]
 [ atoms ]
    C1   CH3   0.124     0
    C2   CH3   0.124     0
    C3   CH3   0.124     0
    N4    NL   0.004     0
    C5   CH2   0.124     0
    C6   CH2   0.000     1
    O7    OS  -0.180     2
    P8     P   0.500     2
    O9    OM  -0.320     2
   O10    OM  -0.320     2
   O11    OS  -0.180     2
   C12   CH2   0.000     3
   C13   CH1   0.100     4
   O14    OS  -0.180     4
   C15     C   0.270     4
   O16     O  -0.190     4
   C17   CH2   0.000     5
   C18   CH2   0.000     6
   C19   CH2   0.000     7
   C20   CH2   0.000     8
   C21   CH2   0.000     9
   C22   CH2   0.000    10
   C23   CH2   0.000    11
   C24   CH2   0.000    12
   C25   CH2   0.000    13
   C26   CH2   0.000    14
   C27   CH2   0.000    15
   C28   CH2   0.000    16
   C29   CH2   0.000    17
   C30   CH2   0.000    18
   C31   CH3   0.000    19
   C32   CH2   0.100    20
   O33    OS  -0.180    20
   C34     C   0.270    20
   O35     O  -0.190    20
   C36   CH2   0.000    21
   C37   CH2   0.000    22
   C38   CH2   0.000    23
   C39   CH2   0.000    24
   C40   CH2   0.000    25
   C41   CH2   0.000    26
   C42   CH2   0.000    27
   C43   CH2   0.000    28
   C44   CH2   0.000    29
   C45   CH2   0.000    30
   C46   CH2   0.000    31
   C47   CH2   0.000    32
   C48   CH2   0.000    33
   C49   CH2   0.000    34
   C50   CH3   0.000    35
 [ bonds ]
    C1    N4
    C2    N4
    C3    N4
    N4    C5
    C5    C6
    C6    O7
    O7    P8
    P8    O9
    P8   O10
    P8   O11
   O11   C12
   C12   C13
   C13   O14
   O14   C15
   C15   O16
   C15   C17
   C17   C18
   C18   C19
   C19   C20
   C20   C21
   C21   C22
   C22   C23
   C23   C24
   C24   C25
   C25   C26
   C26   C27
   C27   C28
   C28   C29
   C29   C30
   C30   C31
   C13   C32
   C32   O33
   O33   C34
   C34   O35
   C34   C36
   C36   C37
   C37   C38
   C38   C39
   C39   C40
   C40   C41
   C41   C42
   C42   C43
   C43   C44
   C44   C45
   C45   C46
   C46   C47
   C47   C48
   C48   C49
   C49   C50
 [ impropers ]
   C13   O14   C32   C12
   C15   O14   C17   O16
   C34   O33   C36   O35

[ DTHY ]
 [ atoms ]
     P     P   0.990     0
   O1P    OM  -0.635     0
   O2P    OM  -0.635     0
   O5*    OS  -0.360     0
   C5*   CS2   0.000     1
   C4*   CS1   0.160     2
   O4*    OS  -0.360     2
   C1*   CS1   0.200     2
    N1  NR6*  -0.200     3
    C6  CR61   0.200     3
    C2    CB   0.380     4
    O2     O  -0.380     4
    N3  NR6*  -0.280     5
    H3     H   0.280     5
    C4    CB   0.380     6
    O4     O  -0.380     6
    C5    CB   0.000     7
   C5M   CH3   0.000     8
   C2*   CS2   0.000     9
   C3*   CS1   0.000    10
   O3*    OS  -0.360    11
 [ bonds ]
     P   O1P
     P   O2P
     P   O5*
   O5*   C5*
   C5*   C4*
   C4*   O4*
   C4*   C3*
   O4*   C1*
   C1*    N1
   C1*   C2*
    N1    C6
    N1    C2
    C6    C5
    C2    O2
    C2    N3
    N3    H3
    N3    C4
    C4    O4
    C4    C5
    C5   C5M
   C2*   C3*
   C3*   O3*
  -O3*     P
 [ impropers ]
   C4*   O4*   C5*   C3*
   C3*   C2*   O3*   C4*
   C1*    N1   O4*   C2*
    N1    C6    C2   C1*
    C2    N1    C6    C5
    C6    N1    C2    N3
    N1    C6    C5    C4
    N1    C2    N3    C4
    C6    C5    C4    N3
    C2    N3    C4    C5
    C2    N3    N1    O2
    N3    C4    C2    H3
    C4    C5    N3    O4
    C5    C6    C4   C5M

[ ETH ]
 [ atoms ]
    EO    OM  -0.600     0
   EC1   CH2  -0.400     0
   EC2   CH3   0.000     1
 [ bonds ]
    EO   EC1
   EC1   EC2

[ ETHH ]
 [ atoms ]
    EH    HO   0.398     0
    EO    OA  -0.548     0
   EC1   CH2   0.150     0
   EC2   CH3   0.000     1
 [ bonds ]
    EH    EO
    EO   EC1
   EC1   EC2

[ F ]
 [ atoms ]
     F     F  -1.000     0

[ FAD ]
 [ atoms ]
    AP     P   1.560     0
   AO1    OM  -1.000     0
   AO2    OM  -1.000     0
  AO5*    OS  -0.560     0
  AC5*   CS2   0.000     1
  AC4*   CS1   0.160     2
  AO4*    OS  -0.360     2
  AC1*   CS1   0.200     2
   AN9  NR5*  -0.200     3
   AC4    CB   0.200     3
   AN3   NR6  -0.360     4
   AC2  CR61   0.360     4
   AN1   NR6  -0.360     5
   AC6    CB   0.360     5
   AN6    NT  -0.830     6
  HN61     H   0.415     6
  HN62     H   0.415     6
   AC5    CB   0.000     7
   AN7   NR5  -0.360     8
   AC8  CR51   0.360     8
  AC2*   CS1   0.150     9
  AO2*    OA  -0.548     9
  HO2*    HO   0.398     9
  AC3*   CS1   0.150    10
  AO3*    OA  -0.548    10
  HO3*    HO   0.398    10
    O3    OS   0.000    11
     P     P   1.560    12
   OP1    OM  -1.000    12
   OP2    OM  -1.000    12
   O5*    OS  -0.560    12
   C5*   CH2   0.000    13
   C4*   CH1   0.150    14
   O4*    OA  -0.548    14
   H4*    HO   0.398    14
   C3*   CH1   0.150    15
   O3*    OA  -0.548    15
   H3*    HO   0.398    15
   C2*   CH1   0.150    16
   O2*    OA  -0.548    16
   H2*    HO   0.398    16
   C1*   CH2   0.000    17
   N10  NR6*  -0.200    18
   C9A    CB   0.200    18
   C10    CB   0.360    19
    N1   NR6  -0.360    19
    C9    CB   0.000    20
    C8    CB   0.000    21
   C8M   CH3   0.000    22
    C7    CB   0.000    23
   C7M   CH3   0.000    24
    C6  CR61   0.000    25
   C5A    CB   0.100    26
    N5   NR6  -0.280    26
   C4A    CB   0.180    26
    C4     C   0.380    27
    O4     O  -0.380    27
    N3  NR6*  -0.280    28
    H3     H   0.280    28
    C2     C   0.380    29
    O2     O  -0.380    29
 [ bonds ]
    AP   AO1
    AP   AO2
    AP  AO5*
  AO5*  AC5*
  AC5*  AC4*
  AC4*  AO4*
  AC4*  AC3*
  AO4*  AC1*
  AC1*   AN9
  AC1*  AC2*
   AN9   AC4
   AN9   AC8
   AC4   AN3
   AC4   AC5
   AN3   AC2
   AC2   AN1
   AN1   AC6
   AC6   AN6
   AC6   AC5
   AN6  AH61
   AN6  AH62
   AC5   AN7
   AN7   AC8
  AC2*  AO2*
  AC2*  AC3*
  AO2*  HO2*
  AC3*  AO3*
  AO3*  HO3*
    N1    C2
    C2    O2
    C2    N3
    N3    H3
    N3    C4
    C4    O4
    C4   C4A
   C4A   C10
   C4A    N5
    N5   C5A
   C5A   C9A
   C5A    C6
    C6    C7
    C7   C7M
    C7    C8
    C8   C8M
    C8    C9
    C9   C9A
   C9A   N10
   N10   C1*
   N10   C10
   C10    C1
   C1*   C2*
   C2*   O2*
   C2*   C3*
   O2*   H2*
   C3*   O3*
   C3*   C4*
   O3*   H3*
   C4*   O4*
   C4*   C5*
   O4*   H4*
   C5*   O5*
   O5*     P
     P   OP1
     P   OP2
     P    O3
    O3    Ap
 [ impropers ]
  AC4*  AO4*  AC5*  AC3*
  AC3*  AC2*  AO3*  AC4*
  AC1*   AN9  AO4*  AC2*
   AN9   AC8   AC4  AC1*
   AC4   AN9   AC8   AN7
   AC8   AN9   AC4   AC5
   AN9   AC8   AN7   AC5
   AN9   AC4   AC5   AN7
   AC8   AN7   AC5   AC4
   AC4   AN9   AN3   AC5
   AC5   AC6   AN7   AC4
   AN3   AC4   AC5   AC6
   AC4   AC5   AC6   AN1
   AC5   AC4   AN3   AC2
   AC5   AC6   AN1   AC2
   AC4   AN3   AC2   AN1
   AN3   AC2   AN1   AC6
   AC6   AC5   AN1   AN6
   AN6  AH61  AH62   AC6
  AC2*  AO2*  AC3*  AC1*
  AC3*  AO3*  AC2*  AC4*
    C2    N3    C4   C4A
    C2    N1    N3    O2
    N3    C2    C4    H3
    C4    N3   C4A    O4
    N1    C2    N3    C4
    N3    C4   C4A   C10
    C4   C4A   C10    N1
   C4A   C10    N1    C2
   C10    N1    C2    N3
   C4A    C4    N5   C10
   C10    N1   N10   C4A
   N10   C10   C4A    N5
   N10   C9A   C5A    N5
   C5A    N5    C6   C9A
   C9A   N10    C9   C5A
   C5A    C6    C7    C8
    C6    C7    C8    C9
    C7    C8    C9   C9A
    C8    C9   C9A   C5A
    C9   C9A   C5A    C6
   C9A   C5A    C6    C7
    C7    C6    C8   CM7
    C8    C7    C9   CM8
   N10   C10   C9A   C1*

[ FMNO ]
 [ atoms ]
  FC9A    CB   0.200     0
  FN10  NR6*  -0.200     0
 FC10A    CB   0.360     1
   FN1   NR6  -0.360     1
   FC2    CB   0.380     2
   FO2     O  -0.380     2
   FN3  NR6*  -0.280     3
   FH3     H   0.280     3
   FC4    CB   0.380     4
   FO4     O  -0.380     4
  FC4A    CB   0.180     5
   FN5   NR6  -0.280     5
  FC5A    CB   0.100     5
   FC6  CR61   0.000     6
   FC7    CB   0.000     7
  FCM7   CH3   0.000     8
   FC8    CB   0.000     9
  FCM8   CH3   0.000    10
   FC9  CR61   0.000    11
   FCA   CH2   0.000    12
   FCB   CH1   0.150    13
   FOB    OA  -0.548    13
   FHB    HO   0.398    13
   FCG   CH1   0.150    14
   FOG    OA  -0.548    14
   FHG    HO   0.398    14
   FCD   CH1   0.150    15
   FOD    OA  -0.548    15
   FHD    HO   0.398    15
   FCE   CH2   0.150    16
   FOZ    OS  -0.360    16
   FPH     P   0.630    16
   FOH    OA  -0.548    16
   FHH    HO   0.398    16
  FOT1    OM  -0.635    16
  FOT2    OM  -0.635    16
 [ bonds ]
  FC9A  FN10
  FC9A  FC5A
  FC9A   FC9
  FN10 FC10A
  FN10   FCA
 FC10A   FN1
 FC10A  FC4A
   FN1   FC2
   FC2   FO2
   FC2   FN3
   FN3   FH3
   FN3   FC4
   FC4   FO4
   FC4  FC4A
  FC4A   FN5
   FN5  FC5A
  FC5A   FC6
   FC6   FC7
   FC7  FCM7
   FC7   FC8
   FC8  FCM8
   FC8   FC9
   FCA   FCB
   FCB   FOB
   FCB   FCG
   FOB   FHB
   FCG   FOG
   FCG   FCD
   FOG   FHG
   FCD   FOD
   FCD   FCE
   FOD   FHD
   FCE   FOZ
   FOZ   FPH
   FPH   FOH
   FPH  FOT1
   FPH  FOT2
   FOH   FHH
 [ impropers ]
   FC2   FN1   FN3   FO2
   FN3   FC2   FC4   FH3
   FC4   FN3  FC4A   FO4
   FN1   FC2   FN3   FC4
   FC2   FN3   FC4  FC4A
   FN3   FC4  FC4A FC10A
   FC4  FC4A FC10A   FN1
  FC4A FC10A   FN1   FC2
 FC10A   FN1   FC2   FN3
  FC4A   FC4   FN5 FC10A
 FC10A   FN1  FN10  FC4A
  FN10 FC10A  FC4A   FN5
  FN10  FC9A  FC5A   FN5
  FC5A   FN5   FC6  FC9A
  FC9A  FN10   FC9  FC5A
  FC5A   FC6   FC7   FC8
   FC6   FC7   FC8   FC9
   FC7   FC8   FC9  FC9A
   FC8   FC9  FC9A  FC5A
   FC9  FC9A  FC5A   FC6
  FC9A  FC5A   FC6   FC7
   FC7   FC6   FC8  FCM7
   FC8   FC7   FC9  FCM8
   FCB   FOB   FCG   FCA
   FCG   FOG   FCD   FCB
   FCD   FOD   FCE   FCG

[ FMNR ]
 [ atoms ]
  FC9A    CB   0.100     0
  FN10  NR6*  -0.200     0
 FC10A    CB   0.100     0
   FN1  NR6*  -0.280     1
   FH1     H   0.280     1
   FC2    CB   0.380     2
   FO2     O  -0.380     2
   FN3  NR6*  -0.280     3
   FH3     H   0.280     3
   FC4    CB   0.380     4
   FO4     O  -0.380     4
  FC4A    CB   0.000     5
   FN5  NR6*  -0.280     6
   FH5     H   0.280     6
  FC5A    CB   0.000     7
   FC6  CR61   0.000     8
   FC7    CB   0.000     9
  FCM7   CH3   0.000    10
   FC8    CB   0.000    11
  FCM8   CH3   0.000    12
   FC9  CR61   0.000    13
   FCA   CH2   0.000    14
   FCB   CH1   0.150    15
   FOB    OA  -0.548    15
   FHB    HO   0.398    15
   FCG   CH1   0.150    16
   FOG    OA  -0.548    16
   FHG    HO   0.398    16
   FCD   CH1   0.150    17
   FOD    OA  -0.548    17
   FHD    HO   0.398    17
   FCE   CH2   0.150    18
   FOZ    OS  -0.360    18
   FPH     P   0.630    18
   FOH    OA  -0.548    18
   FHH    HO   0.398    18
  FOT1    OM  -0.635    18
  FOT2    OM  -0.635    18
 [ bonds ]
  FC9A  FN10
  FC9A  FC5A
  FC9A   FC9
  FN10 FC10A
  FN10   FCA
 FC10A   FN1
 FC10A  FC4A
   FN1   FH1
   FN1   FC2
   FC2   FO2
   FC2   FN3
   FN3   FH3
   FN3   FC4
   FC4   FO4
   FC4  FC4A
  FC4A   FN5
   FN5   FH5
   FN5  FC5A
  FC5A   FC6
   FC6   FC7
   FC7  FCM7
   FC7   FC8
   FC8  FCM8
   FC8   FC9
   FCA   FCB
   FCB   FOB
   FCB   FCG
   FOB   FHB
   FCG   FOG
   FCG   FCD
   FOG   FHG
   FCD   FOD
   FCD   FCE
   FOD   FHD
   FCE   FOZ
   FOZ   FPH
   FPH   FOH
   FPH  FOT1
   FPH  FOT2
   FOH   FHH
 [ impropers ]
   FN1 FC10A   FC2   FH1
   FC2   FN1   FN3   FO2
   FN3   FC2   FC4   FH3
   FC4   FN3  FC4A   FO4
   FN1   FC2   FN3   FC4
   FC2   FN3   FC4  FC4A
   FN3   FC4  FC4A FC10A
   FC4  FC4A FC10A   FN1
  FC4A FC10A   FN1   FC2
 FC10A   FN1   FC2   FN3
  FC4A   FC4   FN5 FC10A
 FC10A   FN1  FN10  FC4A
  FN10 FC10A  FC4A   FN5
  FN10  FC9A  FC5A   FN5
  FC5A   FN5   FC6  FC9A
  FC9A  FN10   FC9  FC5A
  FC5A   FC6   FC7   FC8
   FC6   FC7   FC8   FC9
   FC7   FC8   FC9  FC9A
   FC8   FC9  FC9A  FC5A
   FC9  FC9A  FC5A   FC6
  FC9A  FC5A   FC6   FC7
   FC7   FC6   FC8  FCM7
   FC8   FC7   FC9  FCM8
   FCB   FOB   FCG   FCA
   FCG   FOG   FCD   FCB
   FCD   FOD   FCE   FCG

[ FMNS ]
 [ atoms ]
  FC9A    CB   0.200     0
  FN10  NR6*  -0.200     0
 FC10A    CB   0.360     1
   FN1   NR6  -0.360     1
   FC2    CB   0.380     2
   FO2     O  -0.380     2
   FN3  NR6*  -0.280     3
   FH3     H   0.280     3
   FC4    CB   0.380     4
   FO4     O  -0.380     4
  FC4A    CB   0.000     5
   FN5  NR6*  -0.280     6
   FH5     H   0.280     6
  FC5A    CB   0.000     7
   FC6  CR61   0.000     8
   FC7    CB   0.000     9
  FCM7   CH3   0.000    10
   FC8    CB   0.000    11
  FCM8   CH3   0.000    12
   FC9  CR61   0.000    13
   FCA   CH2   0.000    14
   FCB   CH1   0.150    15
   FOB    OA  -0.548    15
   FHB    HO   0.398    15
   FCG   CH1   0.150    16
   FOG    OA  -0.548    16
   FHG    HO   0.398    16
   FCD   CH1   0.150    17
   FOD    OA  -0.548    17
   FHD    HO   0.398    17
   FCE   CH2   0.150    18
   FOZ    OS  -0.360    18
   FPH     P   0.630    18
   FOH    OA  -0.548    18
   FHH    HO   0.398    18
  FOT1    OM  -0.635    18
  FOT2    OM  -0.635    18
 [ bonds ]
  FC9A  FN10
  FC9A  FC5A
  FC9A   FC9
  FN10 FC10A
  FN10   FCA
 FC10A   FN1
 FC10A  FC4A
   FN1   FC2
   FC2   FO2
   FC2   FN3
   FN3   FH3
   FN3   FC4
   FC4   FO4
   FC4  FC4A
  FC4A   FN5
   FN5   FH5
   FN5  FC5A
  FC5A   FC6
   FC6   FC7
   FC7  FCM7
   FC7   FC8
   FC8  FCM8
   FC8   FC9
   FCA   FCB
   FCB   FOB
   FCB   FCG
   FOB   FHB
   FCG   FOG
   FCG   FCD
   FOG   FHG
   FCD   FOD
   FCD   FCE
   FOD   FHD
   FCE   FOZ
   FOZ   FPH
   FPH   FOH
   FPH  FOT1
   FPH  FOT2
   FOH   FHH
 [ impropers ]
   FC2   FN1   FN3   FO2
   FN3   FC2   FC4   FH3
   FC4   FN3  FC4A   FO4
   FN1   FC2   FN3   FC4
   FC2   FN3   FC4  FC4A
   FN3   FC4  FC4A FC10A
   FC4  FC4A FC10A   FN1
  FC4A FC10A   FN1   FC2
 FC10A   FN1   FC2   FN3
  FC4A   FC4   FN5 FC10A
 FC10A   FN1  FN10  FC4A
  FN10 FC10A  FC4A   FN5
  FN10  FC9A  FC5A   FN5
  FC5A   FN5   FC6  FC9A
  FC9A  FN10   FC9  FC5A
  FC5A   FC6   FC7   FC8
   FC6   FC7   FC8   FC9
   FC7   FC8   FC9  FC9A
   FC8   FC9  FC9A  FC5A
   FC9  FC9A  FC5A   FC6
  FC9A  FC5A   FC6   FC7
   FC7   FC6   FC8  FCM7
   FC8   FC7   FC9  FCM8
   FCB   FOB   FCG   FCA
   FCG   FOG   FCD   FCB
   FCD   FOD   FCE   FCG

[ FOL ]
 [ atoms ]
    N1   NR6  -0.360     0
    C2    CB   0.360     0
   NA2    NT  -0.830     1
  HA21     H   0.415     1
  HA22     H   0.415     1
    N3  NR6*  -0.280     2
   HA3     H   0.280     2
    C4    CB   0.380     3
   OA4     O  -0.380     3
   C4A    CB   0.000     4
    N5   NR6  -0.360     5
    C6    CB   0.360     5
    C7  CR61   0.360     6
    N8   NR6  -0.360     6
   C8A    CB   0.000     7
    C9   CH2   0.000     8
   N10  NR6*  -0.280     9
   H10     H   0.280     9
   C14    CB   0.000    10
   C13  CR61   0.000    11
   C15  CR61   0.000    12
   C12  CR61   0.000    13
   C16  CR61   0.000    14
   C11    CB   0.000    15
     C     C   0.380    16
     O     O  -0.380    16
     N     N  -0.280    17
     H     H   0.280    17
    CA   CH1   0.000    18
    CB   CH2   0.000    19
    CG   CH2   0.000    20
    CD     C   0.270    21
   OE1    OM  -0.635    21
   OE2    OM  -0.635    21
    CT     C   0.270    22
    O1    OM  -0.635    22
    O2    OM  -0.635    22
 [ bonds ]
    N1    C2
    N1   C8A
    C2   NA2
    C2    N3
   NA2  HA21
   NA2  HA22
    N3   HA3
    N3    C4
    C4   OA4
    C4   C4A
   C4A    N5
   C4A   C8A
    N5    C6
    C6    C7
    C6    C9
    C7    N8
    N8   C8A
    C9   N10
   N10   H10
   N10   C14
   C14   C13
   C14   C15
   C13   C12
   C15   C16
   C12   C11
   C16   C11
   C11     C
     C     O
     C     N
     N     H
     N    CA
    CA    CB
    CA    CT
    CB    CG
    CG    CD
    CD   OE1
    CD   OE2
    CT    O1
    CT    O2
 [ impropers ]
    C2    N1    N3   NA2
   NA2  HA21  HA22    C2
    N3    C2    C4   HA3
    C4    N3   C4A   OA4
    N1    C2    N3    C4
    C2    N3    C4   C4A
    N3    C4   C4A   C8A
    C4   C4A   C8A    N1
   C4A   C8A    N1    C2
   C8A    N1    C2    N3
   C4A    C4    N5   C8A
   C8A    N1    N8   C4A
   C4A    N5    C6    C7
    N5    C6    C7    N8
    C6    C7    N8   C8A
    C7    N8   C8A   C4A
    N8   C8A   C4A    N5
   C8A   C4A    N5    C6
    C6    N5    C7    C9
   N10    C9   C14   H10
   C14   C13   C15   N10
   C14   C13   C12   C11
   C14   C15   C16   C11
   C13   C14   C15   C16
   C15   C14   C13   C12
   C13   C12   C11   C16
   C15   C16   C11   C12
   C11   C12   C16     C
     C   C11     N     O
     N     C    CA     H
    CA     N    CT    CB
    CD   OE1   OE2    CG
    CT    CA    O2    O1

[ GALB ]
 [ atoms ]
    C1   CS1   0.400     0
    O5    OS  -0.360     0
    C5   CS1   0.160     0
    C6   CS2   0.150     1
    O6    OA  -0.548     1
    H6    HO   0.398     1
    C2   CS1   0.150     2
    O2    OA  -0.548     2
    H2    HO   0.398     2
    C4   CS1   0.150     3
    O4    OA  -0.548     3
    H4    HO   0.398     3
    C3   CS1   0.160     4
    O3    OS  -0.360     4
 [ bonds ]
    C1    O5
    C1    C2
    O5    C5
    C5    C6
    C5    C4
    C6    O6
    O6    H6
    C2    O2
    C2    C3
    O2    H2
    C4    O4
    C4    C3
    O4    H4
    C3    O3
   -O3    C1
 [ impropers ]
    C1   -O3    O5    C2
    C5    O5    C6    C4
    C2    O2    C3    C1
    C4    O4    C3    C5
    C3    O3    C2    C4

[ GLCA ]
 [ atoms ]
    C1   CS1   0.400     0
    O5    OS  -0.360     0
    C5   CS1   0.160     0
    C6   CS2   0.150     1
    O6    OA  -0.548     1
    H6    HO   0.398     1
    C2   CS1   0.150     2
    O2    OA  -0.548     2
    H2    HO   0.398     2
    C3   CS1   0.150     3
    O3    OA  -0.548     3
    H3    HO   0.398     3
    C4   CS1   0.160     4
    O4    OS  -0.360     4
 [ bonds ]
    C1    O5
    C1    C2
    O5    C5
    C5    C6
    C5    C4
    C6    O6
    O6    H6
    C2    O2
    C2    C3
    O2    H2
    C3    O3
    C3    C4
    O3    H3
    C4    O4
   -O4    C1
 [ impropers ]
    C1    O5   -O4    C2
    C5    O5    C6    C4
    C2    O2    C3    C1
    C3    O3    C2    C4
    C4    C3    O4    C5

[ GLCB ]
 [ atoms ]
    C1   CS1   0.400     0
    O5    OS  -0.360     0
    C5   CS1   0.160     0
    C6   CS2   0.150     1
    O6    OA  -0.548     1
    H6    HO   0.398     1
    C3   CS1   0.150     2
    O3    OA  -0.548     2
    H3    HO   0.398     2
    C4   CS1   0.150     3
    O4    OA  -0.548     3
    H4    HO   0.398     3
    C2   CS1   0.160     4
    O2    OS  -0.360     4
 [ bonds ]
    C1    O5
    C1    C2
    O5    C5
    C5    C6
    C5    C4
    C6    O6
    O6    H6
    C3    O3
    C3    C4
    C3    C2
    O3    H3
    C4    O4
    O4    H4
    C2    O2
   -O2    C1
 [ impropers ]
    C1   -O2    O5    C2
    C5    O5    C6    C4
    C3    O3    C2    C4
    C4    C3    O4    C5
    C2    O2    C3    C1

[ GLN ]
 [ atoms ]
     N     N  -0.280     0
     H     H   0.280     0
    CA   CH1   0.000     1
    CB   CH2   0.000     2
    CG   CH2   0.000     3
    CD     C   0.380     4
   OE1     O  -0.380     4
   NE2    NT  -0.830     5
  HE21     H   0.415     5
  HE22     H   0.415     5
     C     C   0.380     6
     O     O  -0.380     6
 [ bonds ]
     N     H
     N    CA
    CA     C
     C     O
    -C     N
    CA    CB
    CB    CG
    CG    CD
    CD   OE1
    CD   NE2
   NE2  HE21
   NE2  HE22
 [ impropers ]
     N    -C    CA     H
    -C   -CA     N    -O
    CA     N     C    CB
    CD   OE1   NE2    CG
   NE2  HE21  HE22    CD

[ GLU ]
 [ atoms ]
     N     N  -0.280     0
     H     H   0.280     0
    CA   CH1   0.000     1
    CB   CH2   0.000     2
    CG   CH2   0.000     3
    CD     C   0.270     4
   OE1    OM  -0.635     4
   OE2    OM  -0.635     4
     C     C   0.380     5
     O     O  -0.380     5
 [ bonds ]
     N     H
     N    CA
    CA     C
     C     O
    -C     N
    CA    CB
    CB    CG
    CG    CD
    CD   OE1
    CD   OE2
 [ impropers ]
     N    -C    CA     H
    -C   -CA     N    -O
    CA     N     C    CB
    CD   OE1   OE2    CG

[ GLUH ]
 [ atoms ]
     N     N  -0.280     0
     H     H   0.280     0
    CA   CH1   0.000     1
    CB   CH2   0.000     2
    CG   CH2   0.000     3
    CD     C   0.530     4
   OE1     O  -0.380     4
   OE2    OA  -0.548     4
   HE2    HO   0.398     4
     C     C   0.380     5
     O     O  -0.380     5
 [ bonds ]
     N     H
     N    CA
    CA     C
     C     O
    -C     N
    CA    CB
    CB    CG
    CG    CD
    CD   OE1
    CD   OE2
   OE2   HE2
 [ impropers ]
     N    -C    CA     H
    -C   -CA     N    -O
    CA     N     C    CB
    CD   OE1   OE2    CG

[ GLY ]
 [ atoms ]
     N     N  -0.280     0
     H     H   0.280     0
    CA   CH2   0.000     1
     C     C   0.380     2
     O     O  -0.380     2
 [ bonds ]
     N     H
     N    CA
    CA     C
     C     O
    -C     N
 [ impropers ]
     N    -C    CA     H
    -C   -CA     N    -O

[ GUA ]
 [ atoms ]
     P     P   0.990     0
   O1P    OM  -0.635     0
   O2P    OM  -0.635     0
   O5*    OS  -0.360     0
   C5*   CS2   0.000     1
   C4*   CS1   0.160     2
   O4*    OS  -0.360     2
   C1*   CS1   0.200     2
    N9  NR5*  -0.200     3
    C4    CB   0.200     3
    N3   NR6  -0.360     4
    C2    CB   0.360     4
    N2    NT  -0.830     5
   H21     H   0.415     5
   H22     H   0.415     5
    N1  NR6*  -0.280     6
    H1     H   0.280     6
    C6    CB   0.380     7
    O6     O  -0.380     7
    C5    CB   0.000     8
    N7   NR5  -0.360     9
    C8  CR51   0.360     9
   C2*   CS1   0.150    10
   O2*    OA  -0.548    10
   H2*    HO   0.398    10
   C3*   CS1   0.000    11
   O3*    OS  -0.360    12
 [ bonds ]
     P   O1P
     P   O2P
     P   O5*
   O5*   C5*
   C5*   C4*
   C4*   O4*
   C4*   C3*
   O4*   C1*
   C1*    N9
   C1*   C2*
    N9    C4
    N9    C8
    C4    N3
    C4    C5
    N3    C2
    C2    N2
    C2    N1
    N2   H21
    N2   H22
    N1    H1
    N1    C6
    C6    O6
    C6    C5
    C5    N7
    N7    C8
   C2*   O2*
   C2*   C3*
   O2*   H2*
   C3*   O3*
  -O3*     P
 [ impropers ]
   C4*   O4*   C5*   C3*
   C3*   C2*   O3*   C4*
   C1*    N9   O4*   C2*
    N9    C8    C4   C1*
    C4    N9    C8    N7
    C8    N9    C4    C5
    N9    C8    N7    C5
    N9    C4    C5    N7
    C8    N7    C5    C4
    C4    N9    N3    C5
    C5    C6    N7    C4
    N3    C4    C5    C6
    C4    C5    C6    N1
    C5    C4    N3    C2
    C5    C6    N1    C2
    C4    N3    C2    N1
    N3    C2    N1    C6
    C2    N1    N3    N2
    N2   H21   H22    C2
    N1    C6    C2    H1
    C6    C5    N1    O6
   C2*   O2*   C3*   C1*

[ H2O ]
 [ atoms ]
    OW    OW  -0.820     0
   HW1    HW   0.410     0
   HW2    HW   0.410     0
 [ bonds ]
    OW   HW1
    OW   HW2

[ HEME ]
 [ atoms ]
    FE    FE   0.400     0
    NA    NP  -0.100     0
    NB    NP  -0.100     0
    NC    NP  -0.100     0
    ND    NP  -0.100     0
   CHA  CR61   0.000     1
   C1A   CHE   0.000     2
   C2A   CHE   0.000     3
   C3A   CHE   0.000     4
   C4A   CHE   0.000     5
   CMA   CH3   0.000     6
   CAA   CH2   0.000     7
   CBA   CH2   0.000     8
   CGA     C   0.270     9
   O1A    OM  -0.635     9
   O2A    OM  -0.635     9
   CHB  CR61   0.000    10
   C1B   CHE   0.000    11
   C2B   CHE   0.000    12
   C3B   CHE   0.000    13
   C4B   CHE   0.000    14
   CMB   CH3   0.000    15
   CAB  CR61   0.000    16
   CBB   CH2   0.000    17
   CHC  CR61   0.000    18
   C1C   CHE   0.000    19
   C2C   CHE   0.000    20
   C3C   CHE   0.000    21
   C4C   CHE   0.000    22
   CMC   CH3   0.000    23
   CAC  CR61   0.000    24
   CBC   CH2   0.000    25
   CHD  CR61   0.000    26
   C1D   CHE   0.000    27
   C2D   CHE   0.000    28
   C3D   CHE   0.000    29
   C4D   CHE   0.000    30
   CMD   CH3   0.000    31
   CAD   CH2   0.000    32
   CBD   CH2   0.000    33
   CGD     C   0.270    34
   O1D    OM  -0.635    34
   O2D    OM  -0.635    34
 [ bonds ]
    FE    NA
    FE    NB
    FE    NC
    FE    ND
    NA   C1A
   C1A   C2A
   C2A   C3A
   C3A   C4A
    NA   C4A
   C2A   CAA
   CAA   CBA
   CBA   CGA
   CGA   O1A
   CGA   O2A
   C3A   CMA
   C4A   CHB
   CHB   C1B
    NB   C1B
   C1B   C2B
   C2B   C3B
   C3B   C4B
    NB   C4B
   C2B   CMB
   C3B   CAB
   CAB   CBB
   C4B   CHC
   CHC   C1C
    NC   C1C
   C1C   C2C
   C2C   C3C
   C3C   C4C
    NC   C4C
   C2C   CMC
   C3C   CAC
   CAC   CBC
   C4C   CHD
   CHD   C1D
    ND   C1D
   C1D   C2D
   C2D   C3D
   C3D   C4D
    ND   C4D
   C2D   CMD
   C3D   CAD
   CAD   CBD
   CBD   CGD
   CGD   O1D
   CGD   O2D
   CHA   C4D
   CHA   C1A
 [ angles ]
;   ai    aj    ak     
    NA    FE    NC     ANG_180_0
    NB    FE    ND     ANG_180_0
 [ dihedrals ]
;   ai    aj    ak    al      
    ND    FE    NA   C1A       DIH_0_0_2
    NA    FE    NB   C1B       DIH_0_0_2
    NB    FE    NC   C1C       DIH_0_0_2
    NC    FE    ND   C1D       DIH_0_0_2
    FE    NA   C1A   CHA       DIH_0_0_2
    FE    NA   C4A   C3A       DIH_0_0_2
    FE    NB   C1B   CHB       DIH_0_0_2
    FE    NB   C4B   C3B       DIH_0_0_2
    FE    NC   C1C   CHC       DIH_0_0_2
    FE    NC   C4C   C3C       DIH_0_0_2
    FE    ND   C1D   CHD       DIH_0_0_2
    FE    ND   C4D   CHA       DIH_0_0_2
    NA   C1A   C2A   C3A       DIH_0_0_2
   C1A   C2A   C3A   C4A       DIH_0_0_2
   C2A   C3A   C4A    NA       DIH_0_0_2
    NB   C1B   C2B   C3B       DIH_0_0_2
   C1B   C2B   C3B   C4B       DIH_0_0_2
   C2B   C3B   C4B    NB       DIH_0_0_2
    NC   C1C   C2C   C3C       DIH_0_0_2
   C1C   C2C   C3C   C4C       DIH_0_0_2
   C2C   C3C   C4C    NC       DIH_0_0_2
    ND   C1D   C2D   C3D       DIH_0_0_2
   C1D   C2D   C3D   C4D       DIH_0_0_2
   C2D   C3D   C4D    ND       DIH_0_0_2
 [ impropers ]
    FE   C1A   C4A    NA
    FE   C1B   C4B    NB
    FE   C1C   C4C    NC
    FE   C1D   C4D    ND
   CHA    NA   C2A   C1A
   CHB    NA   C3A   C4A
   CHB    NB   C2B   C1B
   CHC    NB   C3B   C4B
   CHC    NC   C2C   C1C
   CHD    NC   C3C   C4C
   CHD    ND   C2D   C1D
   CHA    ND   C3D   C4D
   C2A   C1A   C3A   CAA
   C3A   C2A   C4A   CMA
   C2B   C1B   C3B   CMB
   C3B   C2B   C4B   CAB
   C2C   C1C   C3C   CMC
   C3C   C2C   C4C   CAC
   C2D   C1D   C3D   CMD
   C3D   C2D   C4D   CAD
   CBA   O1A   O2A   CGA
   CBD   O1D   O2D   CGD

[ HIS1 ]
 [ atoms ]
     N     N  -0.280     0
     H     H   0.280     0
    CA   CH1   0.000     1
    CB   CH2   0.000     2
    CG    CB   0.000     3
   ND1  NR5*   0.000     4
   HD1     H   0.190     5
   CD2  CR51   0.130     5
   CE1  CR51   0.260     5
   NE2   NR5  -0.580     5
     C     C   0.380     6
     O     O  -0.380     6
 [ bonds ]
     N     H
     N    CA
    CA     C
     C     O
    -C     N
    CA    CB
    CB    CG
    CG   ND1
    CG   CD2
   ND1   HD1
   ND1   CE1
   CD2   NE2
   CE1   NE2
 [ impropers ]
     N    -C    CA     H
    -C   -CA     N    -O
    CA     N     C    CB
    CG   ND1   CD2    CB
   CD2    CG   ND1   CE1
   ND1    CG   CD2   NE2
    CG   ND1   CE1   NE2
    CG   CD2   NE2   CE1
   CD2   NE2   CE1   ND1
   ND1    CG   CE1   HD1

[ HISA ]
 [ atoms ]
     N     N  -0.280     0
     H     H   0.280     0
    CA   CH1   0.000     1
    CB   CH2   0.000     2
    CG    CB   0.000     3
   ND1  NR5*   0.000     4
   HD1     H   0.190     5
   CD2  CR51   0.130     5
   CE1  CR51   0.260     5
   NE2   NR5  -0.580     5
     C     C   0.380     6
     O     O  -0.380     6
 [ bonds ]
     N     H
     N    CA
    CA     C
     C     O
    -C     N
    CA    CB
    CB    CG
    CG   ND1
    CG   CD2
   ND1   HD1
   ND1   CE1
   CD2   NE2
   CE1   NE2
 [ impropers ]
     N    -C    CA     H
    -C   -CA     N    -O
    CA     N     C    CB
    CG   ND1   CD2    CB
   CD2    CG   ND1   CE1
   ND1    CG   CD2   NE2
    CG   ND1   CE1   NE2
    CG   CD2   NE2   CE1
   CD2   NE2   CE1   ND1
   ND1    CG   CE1   HD1

[ HISB ]
 [ atoms ]
     N     N  -0.280     0
     H     H   0.280     0
    CA   CH1   0.000     1
    CB   CH2   0.000     2
    CG    CB   0.130     3
   ND1   NR5  -0.580     3
   CD2  CR51   0.000     3
   CE1  CR51   0.260     3
   NE2  NR5*   0.000     3
   HE2     H   0.190     3
     C     C   0.380     4
     O     O  -0.380     4
 [ bonds ]
     N     H
     N    CA
    CA     C
     C     O
    -C     N
    CA    CB
    CB    CG
    CG   ND1
    CG   CD2
   ND1   CE1
   CD2   NE2
   CE1   NE2
   NE2   HE2
 [ impropers ]
     N    -C    CA     H
    -C   -CA     N    -O
    CA     N     C    CB
    CG   ND1   CD2    CB
   CD2    CG   ND1   CE1
   ND1    CG   CD2   NE2
    CG   ND1   CE1   NE2
    CG   CD2   NE2   CE1
   CD2   NE2   CE1   ND1
   NE2   CD2   CE1   HE2

[ HISH ]
 [ atoms ]
     N     N  -0.280     0
     H     H   0.280     0
    CA   CH1   0.000     1
    CB   CH2   0.000     2
    CG    CB  -0.050     3
   ND1  NR5*   0.380     3
   HD1     H   0.300     3
   CD2  CR51   0.000     3
   CE1  CR51  -0.240     3
   NE2  NR5*   0.310     3
   HE2     H   0.300     3
     C     C   0.380     4
     O     O  -0.380     4
 [ bonds ]
     N     H
     N    CA
    CA     C
     C     O
    -C     N
    CA    CB
    CB    CG
    CG   ND1
    CG   CD2
   ND1   HD1
   ND1   CE1
   CD2   NE2
   CE1   NE2
   NE2   HE2
 [ impropers ]
     N    -C    CA     H
    -C   -CA     N    -O
    CA     N     C    CB
    CG   ND1   CD2    CB
   CD2    CG   ND1   CE1
   ND1    CG   CD2   NE2
    CG   ND1   CE1   NE2
    CG   CD2   NE2   CE1
   CD2   NE2   CE1   ND1
   ND1    CG   CE1   HD1
   NE2   CD2   CE1   HE2

[ HOH ]
 [ atoms ]
    OW    OW  -0.820     0
   HW1    HW   0.410     0
   HW2    HW   0.410     0
 [ bonds ]
    OW   HW1
    OW   HW2

[ HO4 ]
 [ atoms ]
   OW  OWT4    0.0      0
  HW1    HW    0.52     0
  HW2    HW    0.52     0
   MW    IW   -1.04     0
 [ bonds ]
   OW   HW1    gb_35
   OW   HW2    gb_35

[ HYP ]
 [ atoms ]
     N     N   0.000     0
    CA   CH1   0.000     1
    CB   CH2   0.000     2
    CG   CH1   0.150     3
   OD1    OA  -0.548     3
   HD1    HO   0.398     3
   CD2   CH2   0.000     4
     C     C   0.380     5
     O     O  -0.380     5
 [ bonds ]
     N    CA
    CA     C
     C     O
    -C     N
    CA    CB
    CB    CG
    CG   OD1
   OD1   HD1
    CG   CD2
   CD2     N
 [ impropers ]
     N    -C    CA   CD2
    -C   -CA     N    -O
    CA     N     C    CB
    CG   CD2    CB   OD1

[ ILE ]
 [ atoms ]
     N     N  -0.280     0
     H     H   0.280     0
    CA   CH1   0.000     1
    CB   CH1   0.000     2
   CG1   CH2   0.000     3
   CG2   CH3   0.000     4
    CD   CH3   0.000     5
     C     C   0.380     6
     O     O  -0.380     6
 [ bonds ]
     N     H
     N    CA
    CA     C
     C     O
    -C     N
    CA    CB
    CB   CG1
    CB   CG2
   CG1    CD
 [ impropers ]
     N    -C    CA     H
    -C   -CA     N    -O
    CA     N     C    CB
    CB   CG1   CG2    CA

[ LEU ]
 [ atoms ]
     N     N  -0.280     0
     H     H   0.280     0
    CA   CH1   0.000     1
    CB   CH2   0.000     2
    CG   CH1   0.000     3
   CD1   CH3   0.000     4
   CD2   CH3   0.000     5
     C     C   0.380     6
     O     O  -0.380     6
 [ bonds ]
     N     H
     N    CA
    CA     C
     C     O
    -C     N
    CA    CB
    CB    CG
    CG   CD1
    CG   CD2
 [ impropers ]
     N    -C    CA     H
    -C   -CA     N    -O
    CA     N     C    CB
    CG   CD2   CD1    CB

[ LYS ]
 [ atoms ]
     N     N  -0.280     0
     H     H   0.280     0
    CA   CH1   0.000     1
    CB   CH2   0.000     2
    CG   CH2   0.000     3
    CD   CH2   0.000     4
    CE   CH2   0.000     5
    NZ    NL  -0.830     5
   HZ1     H   0.415     5
   HZ2     H   0.415     5
     C     C   0.380     6
     O     O  -0.380     6
 [ bonds ]
     N     H
     N    CA
    CA     C
     C     O
    -C     N
    CA    CB
    CB    CG
    CG    CD
    CD    CE
    CE    NZ
    NZ   HZ1
    NZ   HZ2
 [ impropers ]
     N    -C    CA     H
    -C   -CA     N    -O
    CA     N     C    CB
    NZ    CE   HZ2   HZ1

[ LYSH ]
 [ atoms ]
     N     N  -0.280     0
     H     H   0.280     0
    CA   CH1   0.000     1
    CB   CH2   0.000     2
    CG   CH2   0.000     3
    CD   CH2   0.000     4
    CE   CH2   0.127     5
    NZ    NL   0.129     5
   HZ1     H   0.248     5
   HZ2     H   0.248     5
   HZ3     H   0.248     5
     C     C   0.380     6
     O     O  -0.380     6
 [ bonds ]
     N     H
     N    CA
    CA     C
     C     O
    -C     N
    CA    CB
    CB    CG
    CG    CD
    CD    CE
    CE    NZ
    NZ   HZ1
    NZ   HZ2
    NZ   HZ3
 [ impropers ]
     N    -C    CA     H
    -C   -CA     N    -O
    CA     N     C    CB
    NZ    CE   HZ2   HZ1
    NZ    CE   HZ1   HZ3

[ MEBMT ]
 [ atoms ]
     N     N   0.000     0
    CN   CH3   0.000     1
    CA   CH1   0.000     2
    CB   CH1   0.150     3
   OG1    OA  -0.548     3
   HG1    HO   0.398     3
   CG2   CH1   0.000     4
   CD1   CH3   0.000     5
   CD2   CH2   0.000     6
    CE  CR61   0.000     7
    CZ  CR61   0.000     8
    CH   CH3   0.000     9
     C     C   0.380    10
     O     O  -0.380    10
 [ bonds ]
     N    CN
     N    CA
    CA     C
     C     O
    -C     N
    CA    CB
    CB   OG1
   OG1   HG1
    CB   CG2
   CG2   CD1
   CG2   CD2
   CD2    CE
    CE    CZ
    CZ    CH
 [ impropers ]
     N    -C    CA    CN
    -C   -CA     N    -O
    CA     N     C    CB
    CB   OG1   CG2    CA
   CG2   CD1   CD2    CB

[ MELEU ]
 [ atoms ]
     N     N   0.000     0
    CN   CH3   0.000     1
    CA   CH1   0.000     2
    CB   CH2   0.000     3
    CG   CH1   0.000     4
   CD1   CH3   0.000     5
   CD2   CH3   0.000     6
     C     C   0.380     7
     O     O  -0.380     7
 [ bonds ]
     N    CN
     N    CA
    CA     C
     C     O
    -C     N
    CA    CB
    CB    CG
    CG   CD1
    CG   CD2
 [ impropers ]
     N    -C    CA    CN
    -C   -CA     N    -O
    CA     N     C    CB
    CG   CD1   CD2    CB

[ MET ]
 [ atoms ]
     N     N  -0.280     0
     H     H   0.280     0
    CA   CH1   0.000     1
    CB   CH2   0.000     2
    CG   CH2   0.000     3
    SD     S   0.000     4
    CE   CH3   0.000     5
     C     C   0.380     6
     O     O  -0.380     6
 [ bonds ]
     N     H
     N    CA
    CA     C
     C     O
    -C     N
    CA    CB
    CB    CG
    CG    SD
    SD    CE
 [ impropers ]
     N    -C    CA     H
    -C   -CA     N    -O
    CA     N     C    CB

[ MEVAL ]
 [ atoms ]
     N     N   0.000     0
    CN   CH3   0.000     1
    CA   CH1   0.000     2
    CB   CH1   0.000     3
   CG1   CH3   0.000     4
   CG2   CH3   0.000     5
     C     C   0.380     6
     O     O  -0.380     6
 [ bonds ]
     N    CN
     N    CA
    CA     C
     C     O
    -C     N
    CA    CB
    CB   CG1
    CB   CG2
 [ impropers ]
     N    -C    CA    CN
    -C   -CA     N    -O
    CA     N     C    CB
    CB   CG1   CG2    CA

[ MG ]
 [ atoms ]
    MG    MG   2.000     0

[ MTH ]
 [ atoms ]
    MH    HO   0.398     0
    MO    OA  -0.548     0
    MC   CH3   0.150     0
 [ bonds ]
    MH    MO
    MO    MC

[ MTXH ]
 [ atoms ]
    N1  NR6*  -0.280     0
   HA1     H   0.280     0
    C2    CB   0.000     1
   NA2    NT  -0.830     2
  HA21     H   0.415     2
  HA22     H   0.415     2
    N3   NR6  -0.360     3
    C4    CB   0.360     3
   NA4    NT  -0.830     4
  HA41     H   0.415     4
  HA42     H   0.415     4
   C4A    CB   0.000     5
    N5   NR6  -0.360     6
    C6    CB   0.360     6
    C7  CR61   0.360     7
    N8   NR6  -0.360     7
   C8A    CB   0.000     8
    C9   CH2   0.000     9
   N10  NR6*   0.000    10
  CM10   CH3   0.000    11
   C14    CB   0.000    12
   C13  CR61   0.000    13
   C15  CR61   0.000    14
   C12  CR61   0.000    15
   C16  CR61   0.000    16
   C11    CB   0.000    17
     C     C   0.380    18
     O     O  -0.380    18
     N     N  -0.280    19
     H     H   0.280    19
    CA   CH1   0.000    20
    CB   CH2   0.000    21
    CG   CH2   0.000    22
    CD     C   0.270    23
   OE1    OM  -0.635    23
   OE2    OM  -0.635    23
    CT     C   0.270    24
    O1    OM  -0.635    24
    O2    OM  -0.635    24
 [ bonds ]
    N1   HA1
    N1    C2
    N1   C8A
    C2   NA2
    C2    N3
   NA2  HA21
   NA2  HA22
    N3    C4
    C4   NA4
    C4   C4A
   NA4  HA41
   NA4  HA42
   C4A    N5
   C4A   C8A
    N5    C6
    C6    C7
    C6    C9
    C7    N8
    N8   C8A
    C9   N10
   N10  CM10
   N10   C14
   C14   C13
   C14   C15
   C13   C12
   C15   C16
   C12   C11
   C16   C11
   C11     C
     C     O
     C     N
     N     H
     N    CA
    CA    CB
    CA    CT
    CB    CG
    CG    CD
    CD   OE1
    CD   OE2
    CT    O1
    CT    O2
 [ impropers ]
    N1    C2   C8A   HA1
    C2    N1    N3   NA2
   NA2  HA21  HA22    C2
    C4    N3   C4A   NA4
   NA4  HA41  HA42    C4
    N1    C2    N3    C4
    C2    N3    C4   C4A
    N3    C4   C4A   C8A
    C4   C4A   C8A    N1
   C4A   C8A    N1    C2
   C8A    N1    C2    N3
   C4A    C4    N5   C8A
   C8A    N1    N8   C4A
   C4A    N5    C6    C7
    N5    C6    C7    N8
    C6    C7    N8   C8A
    C7    N8   C8A   C4A
    N8   C8A   C4A    N5
   C8A   C4A    N5    C6
    C6    N5    C7    C9
   N10    C9   C14  CM10
   C14   C13   C15   N10
   C14   C13   C12   C11
   C14   C15   C16   C11
   C13   C14   C15   C16
   C15   C14   C13   C12
   C13   C12   C11   C16
   C15   C16   C11   C12
   C11   C12   C16     C
     C   C11     N     O
     N     C    CA     H
    CA     N    CT    CB
    CD   OE1   OE2    CG
    CT    CA    O2    O1

[ NA ]
 [ atoms ]
    NA    NA   1.000     0

[ NAC ]
 [ atoms ]
     N     N  -0.280     0
     H     H   0.280     0
    CA   CH3   0.000     1
 [ bonds ]
     N     H
     N    CA
    -C     N
 [ impropers ]
     N    -C    CA     H

[ NADH ]
 [ atoms ]
    AP     P   0.760     0
  AO1P    OM  -0.635     0
  AO2P    OM  -0.635     0
  AO5*    OS  -0.360     0
   O3P    OS  -0.260     0
    NP     P   0.760     0
  NO1P    OM  -0.635     0
  NO2P    OM  -0.635     0
  NO5*    OS  -0.360     0
  AC5*   CS2   0.000     1
  AC4*   CS1   0.160     2
  AO4*    OS  -0.360     2
  AC1*   CS1   0.200     2
   AN9  NR5*  -0.200     3
   AC4    CB   0.200     3
   AN3   NR6  -0.360     4
   AC2  CR61   0.360     4
   AN1   NR6  -0.360     5
   AC6    CB   0.360     5
   AN6    NT  -0.830     6
  AH61     H   0.415     6
  AH62     H   0.415     6
   AC5    CB   0.000     7
   AN7   NR5  -0.360     8
   AC8  CR51   0.360     8
  AC2*   CS1   0.150     9
  AO2*    OA  -0.548     9
  AH2*    HO   0.398     9
  AC3*   CS1   0.150    10
  AO3*    OA  -0.548    10
  AH3*    HO   0.398    10
  NC5*   CS2   0.000    11
  NC4*   CS1   0.160    12
  NO4*    OS  -0.360    12
  NC1*   CS1   0.200    12
   NN1  NR6*  -0.200    13
   NC6  CR61   0.200    13
   NC2  CR61   0.000    13
   NC3    CB   0.000    13
   NC4   CS2   0.000    13
   NC5  CR61   0.000    13
   NC7     C   0.380    14
   NO7     O  -0.380    14
   NN7    NT  -0.830    15
  NH71     H   0.415    15
  NH72     H   0.415    15
  NC2*   CS1   0.150    16
  NO2*    OA  -0.548    16
  NH2*    HO   0.398    16
  NC3*   CS1   0.150    17
  NO3*    OA  -0.548    17
  NH3*    HO   0.398    17
 [ bonds ]
    AP  AO1P
    AP  AO2P
    AP  AO5*
    AP   O3P
  AO5*  AC5*
   O3P    NP
    NP  NO1P
    NP  NO2P
    NP  NO5*
  NO5*  NC5*
  AC5*  AC4*
  AC4*  AO4*
  AC4*  AC3*
  AO4*  AC1*
  AC1*   AN9
  AC1*  AC2*
   AN9   AC4
   AN9   AC8
   AC4   AN3
   AC4   AC5
   AN3   AC2
   AC2   AN1
   AN1   AC6
   AC6   AN6
   AC6   AC5
   AN6  AH61
   AN6  AH62
   AC5   AN7
   AN7   AC8
  AC2*  AO2*
  AC2*  AC3*
  AO2*  AH2*
  AC3*  AO3*
  AO3*  AH3*
  NC5*  NC4*
  NC4*  NO4*
  NC4*  NC3*
  NO4*  NC1*
  NC1*   NN1
  NC1*  NC2*
   NN1   NC6
   NN1   NC2
   NC6   NC5
   NC2   NC3
   NC3   NC4
   NC3   NC7
   NC4   NC5
   NC7   NO7
   NC7   NN7
   NN7  NH71
   NN7  NH72
  NC2*  NO2*
  NC2*  NC3*
  NO2*  NH2*
  NC3*  NO3*
  NO3*  NH3*
 [ impropers ]
  AC4*  AO4*  AC5*  AC3*
  AC3*  AC2*  AO3*  AC4*
  AC2*  AO2*  AC3*  AC1*
  AC1*   AN9  AO4*  AC2*
   AN9   AC8   AC4  AC1*
   AC4   AN9   AC8   AN7
   AC8   AN9   AC4   AC5
   AN9   AC8   AN7   AC5
   AN9   AC4   AC5   AN7
   AC8   AN7   AC5   AC4
   AC4   AN9   AN3   AC5
   AC5   AC6   AN7   AC4
   AN3   AC4   AC5   AC6
   AC4   AC5   AC6   AN1
   AC5   AC4   AN3   AC2
   AC5   AC6   AN1   AC2
   AC4   AN3   AC2   AN1
   AN3   AC2   AN1   AC6
   AC6   AC5   AN1   AN6
   AN6  AH61  AH62   AC6
  NC4*  NO4*  NC5*  NC3*
  NC3*  NC2*  NO3*  NC4*
  NC2*  NO2*  NC3*  NC1*
  NC1*   NN1  NO4*  NC2*
   NN1   NC6   NC2  NC1*
   NC2   NN1   NC6   NC5
   NC6   NN1   NC2   NC3
   NN1   NC6   NC5   NC4
   NN1   NC2   NC3   NC4
   NC6   NC5   NC4   NC3
   NC2   NC3   NC4   NC5
   NC3   NC4   NC2   NC7
   NC7   NO7   NN7   NC3
   NN7  NH71  NH72   NC7

[ NADP ]
 [ atoms ]
    AP     P   0.760     0
  AO1P    OM  -0.635     0
  AO2P    OM  -0.635     0
  AO5*    OS  -0.360     0
   O3P    OS  -0.260     0
    NP     P   0.760     0
  NO1P    OM  -0.635     0
  NO2P    OM  -0.635     0
  NO5*    OS  -0.360     0
  AC5*   CS2   0.000     1
  AC4*   CS1   0.160     2
  AO4*    OS  -0.360     2
  AC1*   CS1   0.200     2
   AN9  NR5*  -0.200     3
   AC4    CB   0.200     3
   AN3   NR6  -0.360     4
   AC2  CR61   0.360     4
   AN1   NR6  -0.360     5
   AC6    CB   0.360     5
   AN6    NT  -0.830     6
  AH61     H   0.415     6
  AH62     H   0.415     6
   AC5    CB   0.000     7
   AN7   NR5  -0.360     8
   AC8  CR51   0.360     8
  AC2*   CS1   0.150     9
  AO2*    OA  -0.548     9
  AH2*    HO   0.398     9
  AC3*   CS1   0.150    10
  AO3*    OA  -0.548    10
  AH3*    HO   0.398    10
  NC5*   CS2   0.000    11
  NC4*   CS1   0.160    12
  NO4*    OS  -0.360    12
  NC1*   CS1   0.200    12
   NN1  NR6*   0.100    13
   NC6  CR61   0.300    13
   NC2  CR61   0.250    13
   NC3    CB   0.000    13
   NC4  CR61   0.250    13
   NC5  CR61   0.100    13
   NC7     C   0.380    14
   NO7     O  -0.380    14
   NN7    NT  -0.830    15
  NH71     H   0.415    15
  NH72     H   0.415    15
  NC2*   CS1   0.150    16
  NO2*    OA  -0.548    16
  NH2*    HO   0.398    16
  NC3*   CS1   0.150    17
  NO3*    OA  -0.548    17
  NH3*    HO   0.398    17
 [ bonds ]
    AP  AO1P
    AP  AO2P
    AP  AO5*
    AP   O3P
  AO5*  AC5*
   O3P    NP
    NP  NO1P
    NP  NO2P
    NP  NO5*
  NO5*  NC5*
  AC5*  AC4*
  AC4*  AO4*
  AC4*  AC3*
  AO4*  AC1*
  AC1*   AN9
  AC1*  AC2*
   AN9   AC4
   AN9   AC8
   AC4   AN3
   AC4   AC5
   AN3   AC2
   AC2   AN1
   AN1   AC6
   AC6   AN6
   AC6   AC5
   AN6  AH61
   AN6  AH62
   AC5   AN7
   AN7   AC8
  AC2*  AO2*
  AC2*  AC3*
  AO2*  AH2*
  AC3*  AO3*
  AO3*  AH3*
  NC5*  NC4*
  NC4*  NO4*
  NC4*  NC3*
  NO4*  NC1*
  NC1*   NN1
  NC1*  NC2*
   NN1   NC6
   NN1   NC2
   NC6   NC5
   NC2   NC3
   NC3   NC4
   NC3   NC7
   NC4   NC5
   NC7   NO7
   NC7   NN7
   NN7  NH71
   NN7  NH72
  NC2*  NO2*
  NC2*  NC3*
  NO2*  NH2*
  NC3*  NO3*
  NO3*  NH3*
 [ impropers ]
  AC4*  AO4*  AC5*  AC3*
  AC3*  AC2*  AO3*  AC4*
  AC2*  AO2*  AC3*  AC1*
  AC1*   AN9  AO4*  AC2*
   AN9   AC8   AC4  AC1*
   AC4   AN9   AC8   AN7
   AC8   AN9   AC4   AC5
   AN9   AC8   AN7   AC5
   AN9   AC4   AC5   AN7
   AC8   AN7   AC5   AC4
   AC4   AN9   AN3   AC5
   AC5   AC6   AN7   AC4
   AN3   AC4   AC5   AC6
   AC4   AC5   AC6   AN1
   AC5   AC4   AN3   AC2
   AC5   AC6   AN1   AC2
   AC4   AN3   AC2   AN1
   AN3   AC2   AN1   AC6
   AC6   AC5   AN1   AN6
   AN6  AH61  AH62   AC6
  NC4*  NO4*  NC5*  NC3*
  NC3*  NC2*  NO3*  NC4*
  NC2*  NO2*  NC3*  NC1*
  NC1*   NN1  NO4*  NC2*
   NN1   NC6   NC2  NC1*
   NC2   NN1   NC6   NC5
   NC6   NN1   NC2   NC3
   NN1   NC6   NC5   NC4
   NN1   NC2   NC3   NC4
   NC6   NC5   NC4   NC3
   NC2   NC3   NC4   NC5
   NC3   NC4   NC2   NC7
   NC7   NO7   NN7   NC3
   NN7  NH71  NH72   NC7

[ NDPH ]
 [ atoms ]
    AP     P   0.760     0
  AO1P    OM  -0.635     0
  AO2P    OM  -0.635     0
  AO5*    OS  -0.360     0
   O3P    OS  -0.260     0
    NP     P   0.760     0
  NO1P    OM  -0.635     0
  NO2P    OM  -0.635     0
  NO5*    OS  -0.360     0
  AC5*   CS2   0.000     1
  AC4*   CS1   0.160     2
  AO4*    OS  -0.360     2
  AC1*   CS1   0.200     2
   AN9  NR5*  -0.200     3
   AC4    CB   0.200     3
   AN3   NR6  -0.360     4
   AC2  CR61   0.360     4
   AN1   NR6  -0.360     5
   AC6    CB   0.360     5
   AN6    NT  -0.830     6
  AH61     H   0.415     6
  AH62     H   0.415     6
   AC5    CB   0.000     7
   AN7   NR5  -0.360     8
   AC8  CR51   0.360     8
  AC2*   CS1   0.150     9
  AO2*    OS  -0.360     9
  AP2*     P   0.630     9
  AO6*    OM  -0.635     9
  AO7*    OM  -0.635     9
  AO8*    OA  -0.548     9
  AH8*    HO   0.398     9
  AC3*   CS1   0.150    10
  AO3*    OA  -0.548    10
  AH3*    HO   0.398    10
  NC5*   CS2   0.000    11
  NC4*   CS1   0.160    12
  NO4*    OS  -0.360    12
  NC1*   CS1   0.200    12
   NN1  NR6*  -0.200    13
   NC6  CR61   0.200    13
   NC2  CR61   0.000    13
   NC3    CB   0.000    13
   NC4   CS2   0.000    13
   NC5  CR61   0.000    13
   NC7     C   0.380    14
   NO7     O  -0.380    14
   NN7    NT  -0.830    15
  NH71     H   0.415    15
  NH72     H   0.415    15
  NC2*   CS1   0.150    16
  NO2*    OA  -0.548    16
  NH2*    HO   0.398    16
  NC3*   CS1   0.150    17
  NO3*    OA  -0.548    17
  NH3*    HO   0.398    17
 [ bonds ]
    AP  AO1P
    AP  AO2P
    AP  AO5*
    AP   O3P
  AO5*  AC5*
   O3P    NP
    NP  NO1P
    NP  NO2P
    NP  NO5*
  NO5*  NC5*
  AC5*  AC4*
  AC4*  AO4*
  AC4*  AC3*
  AO4*  AC1*
  AC1*   AN9
  AC1*  AC2*
   AN9   AC4
   AN9   AC8
   AC4   AN3
   AC4   AC5
   AN3   AC2
   AC2   AN1
   AN1   AC6
   AC6   AN6
   AC6   AC5
   AN6  AH61
   AN6  AH62
   AC5   AN7
   AN7   AC8
  AC2*  AO2*
  AC2*  AC3*
  AO2*  AP2*
  AP2*  AO6*
  AP2*  AO7*
  AP2*  AO8*
  AO8*  AH8*
  AC3*  AO3*
  AO3*  AH3*
  NC5*  NC4*
  NC4*  NO4*
  NC4*  NC3*
  NO4*  NC1*
  NC1*   NN1
  NC1*  NC2*
   NN1   NC6
   NN1   NC2
   NC6   NC5
   NC2   NC3
   NC3   NC4
   NC3   NC7
   NC4   NC5
   NC7   NO7
   NC7   NN7
   NN7  NH71
   NN7  NH72
  NC2*  NO2*
  NC2*  NC3*
  NO2*  NH2*
  NC3*  NO3*
  NO3*  NH3*
 [ impropers ]
  AC4*  AO4*  AC5*  AC3*
  AC3*  AC2*  AO3*  AC4*
  AC2*  AO2*  AC3*  AC1*
  AC1*   AN9  AO4*  AC2*
   AN9   AC8   AC4  AC1*
   AC4   AN9   AC8   AN7
   AC8   AN9   AC4   AC5
   AN9   AC8   AN7   AC5
   AN9   AC4   AC5   AN7
   AC8   AN7   AC5   AC4
   AC4   AN9   AN3   AC5
   AC5   AC6   AN7   AC4
   AN3   AC4   AC5   AC6
   AC4   AC5   AC6   AN1
   AC5   AC4   AN3   AC2
   AC5   AC6   AN1   AC2
   AC4   AN3   AC2   AN1
   AN3   AC2   AN1   AC6
   AC6   AC5   AN1   AN6
   AN6  AH61  AH62   AC6
  NC4*  NO4*  NC5*  NC3*
  NC3*  NC2*  NO3*  NC4*
  NC2*  NO2*  NC3*  NC1*
  NC1*   NN1  NO4*  NC2*
   NN1   NC6   NC2  NC1*
   NC2   NN1   NC6   NC5
   NC6   NN1   NC2   NC3
   NN1   NC6   NC5   NC4
   NN1   NC2   NC3   NC4
   NC6   NC5   NC4   NC3
   NC2   NC3   NC4   NC5
   NC3   NC4   NC2   NC7
   NC7   NO7   NN7   NC3
   NN7  NH71  NH72   NC7

[ NDPHN ]
 [ atoms ]
    AP     P   1.020     0
  AO1P    OA  -0.548     0
  AH1P    HO   0.398     0
  AO2P     O  -0.380     0
  AO5*    OS  -0.360     0
   O3P    OS  -0.260     0
    NP     P   1.020     0
  NO1P    OA  -0.548     0
  NH1P    HO   0.398     0
  NO2P     O  -0.380     0
  NO5*    OS  -0.360     0
  AC5*   CS2   0.000     1
  AC4*   CS1   0.160     2
  AO4*    OS  -0.360     2
  AC1*   CS1   0.200     2
   AN9  NR5*  -0.200     3
   AC4    CB   0.200     3
   AN3   NR6  -0.360     4
   AC2  CR61   0.360     4
   AN1   NR6  -0.360     5
   AC6    CB   0.360     5
   AN6    NT  -0.830     6
  AH61     H   0.415     6
  AH62     H   0.415     6
   AC5    CB   0.000     7
   AN7   NR5  -0.360     8
   AC8  CR51   0.360     8
  AC2*   CS1   0.150     9
  AO2*    OS  -0.360     9
  AP2*     P   0.890     9
  AO6*     O  -0.380     9
  AO7*    OA  -0.548     9
  AH7*    HO   0.398     9
  AO8*    OA  -0.548     9
  AH8*    HO   0.398     9
  AC3*   CS1   0.150    10
  AO3*    OA  -0.548    10
  AH3*    HO   0.398    10
  NC5*   CS2   0.000    11
  NC4*   CS1   0.160    12
  NO4*    OS  -0.360    12
  NC1*   CS1   0.200    12
   NN1  NR6*  -0.200    13
   NC6  CR61   0.200    13
   NC2  CR61   0.000    13
   NC3    CB   0.000    13
   NC4   CS2   0.000    13
   NC5  CR61   0.000    13
   NC7     C   0.380    14
   NO7     O  -0.380    14
   NN7    NT  -0.830    15
  NH71     H   0.415    15
  NH72     H   0.415    15
  NC2*   CS1   0.150    16
  NO2*    OA  -0.548    16
  NH2*    HO   0.398    16
  NC3*   CS1   0.150    17
  NO3*    OA  -0.548    17
  NH3*    HO   0.398    17
 [ bonds ]
    AP  AO1P
  AO1P  AH1P
    AP  AO2P
    AP  AO5*
    AP   O3P
  AO5*  AC5*
   O3P    NP
    NP  NO1P
  NO1P  NH1P
    NP  NO2P
    NP  NO5*
  NO5*  NC5*
  AC5*  AC4*
  AC4*  AO4*
  AC4*  AC3*
  AO4*  AC1*
  AC1*   AN9
  AC1*  AC2*
   AN9   AC4
   AN9   AC8
   AC4   AN3
   AC4   AC5
   AN3   AC2
   AC2   AN1
   AN1   AC6
   AC6   AN6
   AC6   AC5
   AN6  AH61
   AN6  AH62
   AC5   AN7
   AN7   AC8
  AC2*  AO2*
  AC2*  AC3*
  AO2*  AP2*
  AP2*  AO6*
  AP2*  AO7*
  AP2*  AO8*
  AO7*  AH7*
  AO8*  AH8*
  AC3*  AO3*
  AO3*  AH3*
  NC5*  NC4*
  NC4*  NO4*
  NC4*  NC3*
  NO4*  NC1*
  NC1*   NN1
  NC1*  NC2*
   NN1   NC6
   NN1   NC2
   NC6   NC5
   NC2   NC3
   NC3   NC4
   NC3   NC7
   NC4   NC5
   NC7   NO7
   NC7   NN7
   NN7  NH71
   NN7  NH72
  NC2*  NO2*
  NC2*  NC3*
  NO2*  NH2*
  NC3*  NO3*
  NO3*  NH3*
 [ impropers ]
  AC4*  AO4*  AC5*  AC3*
  AC3*  AC2*  AO3*  AC4*
  AC2*  AO2*  AC3*  AC1*
  AC1*   AN9  AO4*  AC2*
   AN9   AC8   AC4  AC1*
   AC4   AN9   AC8   AN7
   AC8   AN9   AC4   AC5
   AN9   AC8   AN7   AC5
   AN9   AC4   AC5   AN7
   AC8   AN7   AC5   AC4
   AC4   AN9   AN3   AC5
   AC5   AC6   AN7   AC4
   AN3   AC4   AC5   AC6
   AC4   AC5   AC6   AN1
   AC5   AC4   AN3   AC2
   AC5   AC6   AN1   AC2
   AC4   AN3   AC2   AN1
   AN3   AC2   AN1   AC6
   AC6   AC5   AN1   AN6
   AN6  AH61  AH62   AC6
  NC4*  NO4*  NC5*  NC3*
  NC3*  NC2*  NO3*  NC4*
  NC2*  NO2*  NC3*  NC1*
  NC1*   NN1  NO4*  NC2*
   NN1   NC6   NC2  NC1*
   NC2   NN1   NC6   NC5
   NC6   NN1   NC2   NC3
   NN1   NC6   NC5   NC4
   NN1   NC2   NC3   NC4
   NC6   NC5   NC4   NC3
   NC2   NC3   NC4   NC5
   NC3   NC4   NC2   NC7
   NC7   NO7   NN7   NC3
   NN7  NH71  NH72   NC7

[ NDPP ]
 [ atoms ]
    AP     P   0.760     0
  AO1P    OM  -0.635     0
  AO2P    OM  -0.635     0
  AO5*    OS  -0.360     0
   O3P    OS  -0.260     0
    NP     P   0.760     0
  NO1P    OM  -0.635     0
  NO2P    OM  -0.635     0
  NO5*    OS  -0.360     0
  AC5*   CS2   0.000     1
  AC4*   CS1   0.160     2
  AO4*    OS  -0.360     2
  AC1*   CS1   0.200     2
   AN9  NR5*  -0.200     3
   AC4    CB   0.200     3
   AN3   NR6  -0.360     4
   AC2  CR61   0.360     4
   AN1   NR6  -0.360     5
   AC6    CB   0.360     5
   AN6    NT  -0.830     6
  AH61     H   0.415     6
  AH62     H   0.415     6
   AC5    CB   0.000     7
   AN7   NR5  -0.360     8
   AC8  CR51   0.360     8
  AC2*   CS1   0.150     9
  AO2*    OS  -0.360     9
  AP2*     P   0.630     9
  AO6*    OM  -0.635     9
  AO7*    OM  -0.635     9
  AO8*    OA  -0.548     9
  AH8*    HO   0.398     9
  AC3*   CS1   0.150    10
  AO3*    OA  -0.548    10
  AH3*    HO   0.398    10
  NC5*   CS2   0.000    11
  NC4*   CS1   0.160    12
  NO4*    OS  -0.360    12
  NC1*   CS1   0.200    12
   NN1  NR6*   0.100    13
   NC6  CR61   0.300    13
   NC2  CR61   0.250    13
   NC3    CB   0.000    13
   NC4  CR61   0.250    13
   NC5  CR61   0.100    13
   NC7     C   0.380    14
   NO7     O  -0.380    14
   NN7    NT  -0.830    15
  NH71     H   0.415    15
  NH72     H   0.415    15
  NC2*   CS1   0.150    16
  NO2*    OA  -0.548    16
  NH2*    HO   0.398    16
  NC3*   CS1   0.150    17
  NO3*    OA  -0.548    17
  NH3*    HO   0.398    17
 [ bonds ]
    AP  AO1P
    AP  AO2P
    AP  AO5*
    AP   O3P
  AO5*  AC5*
   O3P    NP
    NP  NO1P
    NP  NO2P
    NP  NO5*
  NO5*  NC5*
  AC5*  AC4*
  AC4*  AO4*
  AC4*  AC3*
  AO4*  AC1*
  AC1*   AN9
  AC1*  AC2*
   AN9   AC4
   AN9   AC8
   AC4   AN3
   AC4   AC5
   AN3   AC2
   AC2   AN1
   AN1   AC6
   AC6   AN6
   AC6   AC5
   AN6  AH61
   AN6  AH62
   AC5   AN7
   AN7   AC8
  AC2*  AO2*
  AC2*  AC3*
  AO2*  AP2*
  AP2*  AO6*
  AP2*  AO7*
  AP2*  AO8*
  AO8*  AH8*
  AC3*  AO3*
  AO3*  AH3*
  NC5*  NC4*
  NC4*  NO4*
  NC4*  NC3*
  NO4*  NC1*
  NC1*   NN1
  NC1*  NC2*
   NN1   NC6
   NN1   NC2
   NC6   NC5
   NC2   NC3
   NC3   NC4
   NC3   NC7
   NC4   NC5
   NC7   NO7
   NC7   NN7
   NN7  NH71
   NN7  NH72
  NC2*  NO2*
  NC2*  NC3*
  NO2*  NH2*
  NC3*  NO3*
  NO3*  NH3*
 [ impropers ]
  AC4*  AO4*  AC5*  AC3*
  AC3*  AC2*  AO3*  AC4*
  AC2*  AO2*  AC3*  AC1*
  AC1*   AN9  AO4*  AC2*
   AN9   AC8   AC4  AC1*
   AC4   AN9   AC8   AN7
   AC8   AN9   AC4   AC5
   AN9   AC8   AN7   AC5
   AN9   AC4   AC5   AN7
   AC8   AN7   AC5   AC4
   AC4   AN9   AN3   AC5
   AC5   AC6   AN7   AC4
   AN3   AC4   AC5   AC6
   AC4   AC5   AC6   AN1
   AC5   AC4   AN3   AC2
   AC5   AC6   AN1   AC2
   AC4   AN3   AC2   AN1
   AN3   AC2   AN1   AC6
   AC6   AC5   AN1   AN6
   AN6  AH61  AH62   AC6
  NC4*  NO4*  NC5*  NC3*
  NC3*  NC2*  NO3*  NC4*
  NC2*  NO2*  NC3*  NC1*
  NC1*   NN1  NO4*  NC2*
   NN1   NC6   NC2  NC1*
   NC2   NN1   NC6   NC5
   NC6   NN1   NC2   NC3
   NN1   NC6   NC5   NC4
   NN1   NC2   NC3   NC4
   NC6   NC5   NC4   NC3
   NC2   NC3   NC4   NC5
   NC3   NC4   NC2   NC7
   NC7   NO7   NN7   NC3
   NN7  NH71  NH72   NC7

[ NH2 ]
 [ atoms ]
     N    NT  -0.830     0
    H1     H   0.415     0
    H2     H   0.415     0
 [ bonds ]
    -C     N
     N	   H1
     N	   H2
 [ impropers ]
    -C     H1 	H2	N
    -C 	-O 	N 	-CA

[ PDG ]
 [ atoms ]
     P     P   0.630     0
   O1P    OM  -0.635     0
   O2P    OM  -0.635     0
   O3P    OA  -0.548     0
   H3P    HO   0.398     0
   O4P    OS  -0.360     0
    C1   CH2   0.150     0
    C2   CH1   0.150     1
    O2    OA  -0.548     1
    H2    HO   0.398     1
    C3     C   0.270     2
   OT1    OM  -0.635     2
   OT2    OM  -0.635     2
 [ bonds ]
     P   O1P
     P   O2P
     P   O3P
     P   O4P
   O3P   H3P
   O4P    C1
    C1    C2
    C2    O2
    C2    C3
    O2    H2
    C3   OT1
    C3   OT2
 [ impropers ]
    C2    C1    C3    O2
    C3    C2   OT2   OT1

[ PFN ]
 [ atoms ]
  FC9A    CB   0.000     0
  FC10  CR61   0.000     1
 FC10A    CB   0.000     2
   FC1  CR61   0.000     3
   FC2  CR61   0.000     4
   FC3    CB   0.000     5
   FN3    NT  -0.830     6
  FH31     H   0.415     6
  FH32     H   0.415     6
   FC4  CR61   0.000     7
  FC4A    CB   0.150     8
   FN5  NR6*   0.285     8
   FH5     H   0.415     8
  FC5A    CB   0.150     8
   FC6  CR61   0.000     9
   FC7    CB   0.000    10
   FN7    NT  -0.830    11
  FH71     H   0.415    11
  FH72     H   0.415    11
   FC8  CR61   0.000    12
   FC9  CR61   0.000    13
 [ bonds ]
  FC9A  FC10
  FC9A  FC5A
  FC9A   FC9
  FC10 FC10A
 FC10A   FC1
 FC10A  FC4A
   FC1   FC2
   FC2   FC3
   FC3   FN3
   FC3   FC4
   FN3  FH31
   FN3  FH32
   FC4  FC4A
  FC4A   FN5
   FN5   FH5
   FN5  FC5A
  FC5A   FC6
   FC6   FC7
   FC7   FN7
   FC7   FC8
   FN7  FH71
   FN7  FH72
   FC8   FC9
 [ impropers ]
  FC9A  FC10 FC10A  FC4A
  FC10 FC10A  FC4A   FN5
 FC10A  FC4A   FN5  FC5A
  FC4A   FN5  FC5A  FC9A
   FN5  FC5A  FC9A  FC10
  FC5A  FC9A  FC10 FC10A
   FN5  FC4A  FC5A   FH5
 FC10A   FC1  FC10  FC4A
  FC4A   FC4   FN5 FC10A
  FC4A FC10A   FC1   FC2
 FC10A   FC1   FC2   FC3
   FC1   FC2   FC3   FC4
   FC2   FC3   FC4  FC4A
   FC3   FC4  FC4A FC10A
   FC4  FC4A FC10A   FC1
   FC3   FC2   FC4   FN3
   FN3  FH31  FH32   FC3
  FC5A   FN5   FC6  FC9A
  FC9A  FC10   FC9  FC5A
  FC5A   FC6   FC7   FC8
   FC6   FC7   FC8   FC9
   FC7   FC8   FC9  FC9A
   FC8   FC9  FC9A  FC5A
   FC9  FC9A  FC5A   FC6
  FC9A  FC5A   FC6   FC7
   FC7   FC8   FC6   FN7
   FN7  FH71  FH72   FC7

[ PHE ]
 [ atoms ]
     N     N  -0.280     0
     H     H   0.280     0
    CA   CH1   0.000     1
    CB   CH2   0.000     2
    CG    CB   0.000     3
   CD1   CR6  -0.140     4
   HD1   HCR   0.140     4
   CD2   CR6  -0.140     5
   HD2   HCR   0.140     5
   CE1   CR6  -0.140     6
   HE1   HCR   0.140     6
   CE2   CR6  -0.140     7
   HE2   HCR   0.140     7
    CZ   CR6  -0.140     8
    HZ   HCR   0.140     8
     C     C   0.380     9
     O     O  -0.380     9
 [ bonds ]
     N     H
     N    CA
    CA     C
     C     O
    -C     N
    CA    CB
    CB    CG
    CG   CD1
    CG   CD2
   CD1   HD1
   CD1   CE1
   CD2   HD2
   CD2   CE2
   CE1   HE1
   CE1    CZ
   CE2   HE2
   CE2    CZ
    CZ    HZ
 [ impropers ]
     N    -C    CA     H
    -C   -CA     N    -O
    CA     N     C    CB
    CG   CD1   CD2    CB
   CD2    CG   CD1   CE1
   CD1    CG   CD2   CE2
    CG   CD1   CE1    CZ
    CG   CD2   CE2    CZ
   CD1   CE1    CZ   CE2
   CD2   CE2    CZ   CE1
   CD1   HD1    CG   CE1
   CD2   HD2    CG   CE2
   CE1   HE1   CD1    CZ
   CE2   HE2   CD2    CZ
    CZ    HZ   CE1   CE2

[ PHL ]
 [ atoms ]
     N     N  -0.280     0
     H     H   0.280     0
    CA   CH1   0.000     1
    CB   CH2   0.000     2
    CG    CB   0.000     3
   CD1   CR6  -0.140     4
   HD1   HCR   0.140     4
   CD2   CR6  -0.140     5
   HD2   HCR   0.140     5
   CE1   CR6  -0.140     6
   HE1   HCR   0.140     6
   CE2   CR6  -0.140     7
   HE2   HCR   0.140     7
    CZ   CR6  -0.140     8
    HZ   HCR   0.140     8
    CX   CH2   0.150     9
    OY    OA  -0.548     9
    HY    HO   0.398     9
 [ bonds ]
     N     H
     N    CA
    CA     CX
    CX     OY
    HY1    OY
    -C     N
    CA    CB
    CB    CG
    CG   CD1
    CG   CD2
   CD1   HD1
   CD1   CE1
   CD2   HD2
   CD2   CE2
   CE1   HE1
   CE1    CZ
   CE2   HE2
   CE2    CZ
    CZ    HZ
 [ impropers ]
     N    -C    CA     H
    -C   -CA     N    -O
    CA     N     C    CB
    CG   CD1   CD2    CB
   CD2    CG   CD1   CE1
   CD1    CG   CD2   CE2
    CG   CD1   CE1    CZ
    CG   CD2   CE2    CZ
   CD1   CE1    CZ   CE2
   CD2   CE2    CZ   CE1
   CD1   HD1    CG   CE1
   CD2   HD2    CG   CE2
   CE1   HE1   CD1    CZ
   CE2   HE2   CD2    CZ
    CZ    HZ   CE1   CE2

[ PHEU ]
 [ atoms ]
     N     N  -0.280     0
     H     H   0.280     0
    CA   CH1   0.000     1
    CB   CH2   0.000     2
    CG    CB   0.000     3
   CD1  CR61   0.000     4
   CD2  CR61   0.000     5
   CE1  CR61   0.000     6
   CE2  CR61   0.000     7
    CZ  CR61   0.000     8
     C     C   0.380     9
     O     O  -0.380     9
 [ bonds ]
     N     H
     N    CA
    CA     C
     C     O
    -C     N
    CA    CB
    CB    CG
    CG   CD1
    CG   CD2
   CD1   CE1
   CD2   CE2
   CE1    CZ
   CE2    CZ
 [ impropers ]
     N    -C    CA     H
    -C   -CA     N    -O
    CA     N     C    CB
    CG   CD1   CD2    CB
   CD2    CG   CD1   CE1
   CD1    CG   CD2   CE2
    CG   CD1   CE1    CZ
    CG   CD2   CE2    CZ
   CD1   CE1    CZ   CE2
   CD2   CE2    CZ   CE1

[ PMB ]
 [ atoms ]
   PC8   CH3   0.000     0
   PC5    CB   0.000     1
   PC4  CR61   0.000     2
   PC6  CR61   0.000     3
   PC3  CR61   0.000     4
   PC7  CR61   0.000     5
   PC2    CB   0.000     6
   PC1   CH2   0.000     7
    PO    OM  -0.600     7
  PHC1     H  -0.200     7
  PHC2     H  -0.200     7
 [ bonds ]
   PC8   PC5
   PC5   PC4
   PC5   PC6
   PC4   PC3
   PC6   PC7
   PC3   PC2
   PC7   PC2
   PC2   PC1
   PC1    PO
   PC1  PHC1
   PC1  PHC2
 [ impropers ]
   PC5   PC4   PC6   PC8
   PC6   PC5   PC4   PC3
   PC4   PC5   PC6   PC7
   PC5   PC4   PC3   PC2
   PC5   PC6   PC7   PC2
   PC4   PC3   PC2   PC7
   PC6   PC7   PC2   PC3
   PC2   PC3   PC7   PC1

[ PMBH ]
 [ atoms ]
   PC8   CH3   0.000     0
   PC5    CB   0.000     1
   PC4  CR61   0.000     2
   PC6  CR61   0.000     3
   PC3  CR61   0.000     4
   PC7  CR61   0.000     5
   PC2    CB   0.000     6
   PC1   CH2  -0.050     7
    PO    OA  -0.548     7
    PH    HO   0.398     7
  PHC1     H   0.100     7
  PHC2     H   0.100     7
 [ bonds ]
   PC8   PC5
   PC5   PC4
   PC5   PC6
   PC4   PC3
   PC6   PC7
   PC3   PC2
   PC7   PC2
   PC2   PC1
   PC1    PO
    PO    PH
   PC1  PHC1
   PC1  PHC2
 [ impropers ]
   PC5   PC4   PC6   PC8
   PC6   PC5   PC4   PC3
   PC4   PC5   PC6   PC7
   PC5   PC4   PC3   PC2
   PC5   PC6   PC7   PC2
   PC4   PC3   PC2   PC7
   PC6   PC7   PC2   PC3
   PC2   PC3   PC7   PC1

[ PRO ]
 [ atoms ]
     N     N   0.000     0
    CA   CH1   0.000     1
    CB   CH2   0.000     2
    CG   CH2   0.000     3
    CD   CH2   0.000     4
     C     C   0.380     5
     O     O  -0.380     5
 [ bonds ]
     N    CA
    CA     C
     C     O
    -C     N
    CA    CB
    CB    CG
    CG    CD
    CD     N
 [ impropers ]
    -C   -CA     N    -O
    CA     N     C    CB
     N    -C    CA    CD

[ RTOL ]
 [ atoms ]
   C18   CH3   0.000     0
   C17   CH3   0.000     1
    C1    CB   0.000     2
    C2   CH2   0.000     3
    C3   CH2   0.000     4
    C4   CH2   0.000     5
    C5    CB   0.000     6
   C16   CH3   0.000     7
    C6    CB   0.000     8
    C7  CR61   0.000     9
    C8  CR61   0.000    10
    C9    CB   0.000    11
   C19   CH3   0.000    12
   C10  CR61   0.000    13
   C11  CR61   0.000    14
   C12  CR61   0.000    15
   C13    CB   0.000    16
   C20   CH3   0.000    17
   C14  CR61   0.000    18
   C15   CH2   0.150    19
   O21    OA  -0.548    19
   H21    HO   0.398    19
 [ bonds ]
   C18    C1
   C17    C1
    C1    C2
    C1    C6
    C2    C3
    C3    C4
    C4    C5
    C5   C16
    C5    C6
    C6    C7
    C7    C8
    C8    C9
    C9   C19
    C9   C10
   C10   C11
   C11   C12
   C12   C13
   C13   C20
   C13   C14
   C14   C15
   C15   O21
   O21   H21
 [ impropers ]
    C5    C4    C6   C16
    C6    C1    C7    C5
    C9    C8   C10   C19
   C13   C12   C14   C20

[ SAR ]
 [ atoms ]
     N     N   0.000     0
    CN   CH3   0.000     1
    CA   CH2   0.000     2
     C     C   0.380     3
     O     O  -0.380     3
 [ bonds ]
     N    CN
     N    CA
    CA     C
     C     O
    -C     N
 [ impropers ]
     N    -C    CA    CN
    -C   -CA     N    -O

[ SER ]
 [ atoms ]
     N     N  -0.280     0
     H     H   0.280     0
    CA   CH1   0.000     1
    CB   CH2   0.150     2
    OG    OA  -0.548     2
    HG    HO   0.398     2
     C     C   0.380     3
     O     O  -0.380     3
 [ bonds ]
     N     H
     N    CA
    CA     C
     C     O
    -C     N
    CA    CB
    CB    OG
    OG    HG
 [ impropers ]
     N    -C    CA     H
    -C   -CA     N    -O
    CA     N     C    CB

[ SO4 ]
 [ atoms ]
     S     S   0.540     0
    O1    OM  -0.635     0
    O2    OM  -0.635     0
    O3    OM  -0.635     0
    O4    OM  -0.635     0
 [ bonds ]
     S    O1
     S    O2
     S    O3
     S    O4

[ TEMP ]
 [ atoms ]
    O1     O  -0.200     0
    N1  NR5*  -0.036     0
    C1    CB   0.118     0
    C4    CB   0.118     0
    CA    CB   0.000     1
    C3  CR51   0.000     2
    C6   CH3   0.000     3
    C7   CH3   0.000     4
    C8   CH3   0.000     5
    C9   CH3   0.000     6
    C5     C   0.380     7
    O5     O  -0.380     7
 [ bonds ]
    O1    N1
    N1    C1
    N1    C4
    C1    CA
    C1    C6
    C1    C7
    C4    C3
    C4    C8
    C4    C9
    CA    C3
    CA    C5
    C5    O5
   -C5    O1
 [ impropers ]
    N1    C1    C4    O1
    N1    C1    CA    C3
    C1    CA    C3    C4
    CA    C3    C4    N1
    C3    C4    N1    C1
    C4    N1    C1    CA
    CA    C1    C3    C5
   -C5   -CA    O1   -O5

[ TFE ]
 [ atoms ]
     C     C   0.590     0
    F1     F  -0.200     0
    F2     F  -0.200     0
    F3     F  -0.200     0
   CH2   CH2   0.260     1
    OA    OA  -0.550     2
    OH    HO   0.300     2
 [ bonds ]
     C    F1
     C    F2
     C    F3
     C   CH2
   CH2    OA
    OA    OH

[ THF ]
 [ atoms ]
    N1   NR6  -0.360     0
    C2    CB   0.360     0
   NA2    NT  -0.830     1
  HA21     H   0.415     1
  HA22     H   0.415     1
    N3  NR6*  -0.280     2
   HA3     H   0.280     2
    C4    CB   0.380     3
   OA4     O  -0.380     3
   C4A    CB   0.000     4
    N5  NR6*  -0.280     5
   HA5     H   0.280     5
    C6   CS1   0.000     6
    C7   CS2   0.000     7
    N8  NR6*  -0.280     8
   HA8     H   0.280     8
   C8A    CB   0.000     9
    C9   CH2   0.000    10
   N10  NR6*  -0.280    11
   H10     H   0.280    11
   C14    CB   0.000    12
   C13  CR61   0.000    13
   C15  CR61   0.000    14
   C12  CR61   0.000    15
   C16  CR61   0.000    16
   C11    CB   0.000    17
     C     C   0.380    18
     O     O  -0.380    18
     N     N  -0.280    19
     H     H   0.280    19
    CA   CH1   0.000    20
    CB   CH2   0.000    21
    CG   CH2   0.000    22
    CD     C   0.270    23
   OE1    OM  -0.635    23
   OE2    OM  -0.635    23
    CT     C   0.270    24
    O1    OM  -0.635    24
    O2    OM  -0.635    24
 [ bonds ]
    N1    C2
    N1   C8A
    C2   NA2
    C2    N3
   NA2  HA21
   NA2  HA22
    N3   HA3
    N3    C4
    C4   OA4
    C4   C4A
   C4A    N5
   C4A   C8A
    N5   HA5
    N5    C6
    C6    C7
    C6    C9
    C7    N8
    N8   HA8
    N8   C8A
    C9   N10
   N10   H10
   N10   C14
   C14   C13
   C14   C15
   C13   C12
   C15   C16
   C12   C11
   C16   C11
   C11     C
     C     O
     C     N
     N     H
     N    CA
    CA    CB
    CA    CT
    CB    CG
    CG    CD
    CD   OE1
    CD   OE2
    CT    O1
    CT    O2
 [ impropers ]
    C2    N1    N3   NA2
   NA2  HA21  HA22    C2
    N3    C2    C4   HA3
    C4    N3   C4A   OA4
    N1    C2    N3    C4
    C2    N3    C4   C4A
    N3    C4   C4A   C8A
    C4   C4A   C8A    N1
   C4A   C8A    N1    C2
   C8A    N1    C2    N3
   C4A    C4    N5   C8A
   C8A    N1    N8   C4A
   C4A    N5    C6    C7
    N5    C6    C7    N8
    C6    C7    N8   C8A
    C7    N8   C8A   C4A
    N8   C8A   C4A    N5
   C8A   C4A    N5    C6
    N5   C4A    C6   HA5
    N8    C7   C8A   HA8
    C6    N5    C7    C9
   N10    C9   C14   H10
   C14   C13   C15   N10
   C14   C13   C12   C11
   C14   C15   C16   C11
   C13   C14   C15   C16
   C15   C14   C13   C12
   C13   C12   C11   C16
   C15   C16   C11   C12
   C11   C12   C16     C
     C   C11     N     O
     N     C    CA     H
    CA     N    CT    CB
    CD   OE1   OE2    CG
    CT    CA    O2    O1

[ THR ]
 [ atoms ]
     N     N  -0.280     0
     H     H   0.280     0
    CA   CH1   0.000     1
    CB   CH1   0.150     2
   OG1    OA  -0.548     2
   HG1    HO   0.398     2
   CG2   CH3   0.000     3
     C     C   0.380     4
     O     O  -0.380     4
 [ bonds ]
     N     H
     N    CA
    CA     C
     C     O
    -C     N
    CA    CB
    CB   OG1
    CB   CG2
   OG1   HG1
 [ impropers ]
     N    -C    CA     H
    -C   -CA     N    -O
    CA     N     C    CB
    CB   OG1   CG2    CA

[ TMP ]
 [ atoms ]
    N1   NR6  -0.360     0
    C2    CB   0.360     0
   NA2    NT  -0.830     1
  HA21     H   0.415     1
  HA22     H   0.415     1
    N3   NR6  -0.360     2
    C4    CB   0.360     2
   NA4    NT  -0.830     3
  HA41     H   0.415     3
  HA42     H   0.415     3
    C5    CB   0.000     4
    C6  CR61   0.000     5
    C7   CH2   0.000     6
   C11    CB   0.000     7
   C12  CR61   0.000     8
   C16  CR61   0.000     9
   C13    CB   0.180    10
   O13    OS  -0.360    10
  CM13   CH3   0.180    10
   C15    CB   0.180    11
   O15    OS  -0.360    11
  CM15   CH3   0.180    11
   C14    CB   0.180    12
   O14    OS  -0.360    12
  CM14   CH3   0.180    12
 [ bonds ]
    N1    C2
    N1    C6
    C2   NA2
    C2    N3
   NA2  HA21
   NA2  HA22
    N3    C4
    C4   NA4
    C4    C5
   NA4  HA41
   NA4  HA42
    C5    C6
    C5    C7
    C7   C11
   C11   C12
   C11   C16
   C12   C13
   C16   C15
   C13   O13
   C13   C14
   O13  CM13
   C15   O15
   C15   C14
   O15  CM15
   C14   O14
   O14  CM14
 [ impropers ]
    C2    N1    N3   NA2
   NA2  HA21  HA22    C2
    C4    N3    C5   NA4
   NA4  HA41  HA42    C4
    N1    C2    N3    C4
    C2    N3    C4    C5
    N3    C4    C5    C6
    C4    C5    C6    N1
    C5    C6    N1    C2
    C6    N1    C2    N3
    C5    C4    C6    C7
   C11   C12   C16    C7
   C11   C12   C13   C14
   C11   C16   C15   C14
   C12   C13   C14   C15
   C12   C11   C16   C15
   C16   C15   C14   C13
   C16   C11   C12   C13
   C13   C12   O13   C14
   C15   C16   O15   C14
   C14   C13   O14   C15

[ TMPH ]
 [ atoms ]
    N1  NR6*  -0.280     0
   HA1     H   0.280     0
    C2    CB   0.000     1
   NA2    NT  -0.830     2
  HA21     H   0.415     2
  HA22     H   0.415     2
    N3   NR6  -0.360     3
    C4    CB   0.360     3
   NA4    NT  -0.830     4
  HA41     H   0.415     4
  HA42     H   0.415     4
    C5    CB   0.000     5
    C6  CR61   0.000     6
    C7   CH2   0.000     7
   C11    CB   0.000     8
   C12  CR61   0.000     9
   C16  CR61   0.000    10
   C13    CB   0.180    11
   O13    OS  -0.360    11
  CM13   CH3   0.180    11
   C15    CB   0.180    12
   O15    OS  -0.360    12
  CM15   CH3   0.180    12
   C14    CB   0.180    13
   O14    OS  -0.360    13
  CM14   CH3   0.180    13
 [ bonds ]
    N1   HA1
    N1    C2
    N1    C6
    C2   NA2
    C2    N3
   NA2  HA21
   NA2  HA22
    N3    C4
    C4   NA4
    C4    C5
   NA4  HA41
   NA4  HA42
    C5    C6
    C5    C7
    C7   C11
   C11   C12
   C11   C16
   C12   C13
   C16   C15
   C13   O13
   C13   C14
   O13  CM13
   C15   O15
   C15   C14
   O15  CM15
   C14   O14
   O14  CM14
 [ impropers ]
    N1    C2    C6   HA1
    C2    N1    N3   NA2
   NA2  HA21  HA22    C2
    C4    N3    C5   NA4
   NA4  HA41  HA42    C4
    N1    C2    N3    C4
    C2    N3    C4    C5
    N3    C4    C5    C6
    C4    C5    C6    N1
    C5    C6    N1    C2
    C6    N1    C2    N3
    C5    C4    C6    C7
   C11   C12   C16    C7
   C11   C12   C13   C14
   C11   C16   C15   C14
   C12   C13   C14   C15
   C12   C11   C16   C15
   C16   C15   C14   C13
   C16   C11   C12   C13
   C13   C12   O13   C14
   C15   C16   O15   C14
   C14   C13   O14   C15

[ TMPHP ]
 [ atoms ]
    N1  NR6*  -0.360     0
   HA1     H   0.360     0
    C2    CB   0.600     1
   NA2    NT  -0.730     1
  HA21     H   0.415     1
  HA22     H   0.415     1
    N3   NR6  -0.360     2
    C4    CB   0.360     2
   NA4    NT  -0.830     3
  HA41     H   0.415     3
  HA42     H   0.415     3
    C5    CB   0.100     4
    C6  CR61   0.200     4
    C7   CH2   0.000     5
   C11    CB   0.000     6
   C12  CR61   0.000     7
   C16  CR61   0.000     8
   C13    CB   0.180     9
   O13    OS  -0.360     9
  CM13   CH3   0.180     9
   C15    CB   0.180    10
   O15    OS  -0.360    10
  CM15   CH3   0.180    10
   C14    CB   0.180    11
   O14    OS  -0.360    11
  CM14   CH3   0.180    11
 [ bonds ]
    N1   HA1
    N1    C2
    N1    C6
    C2   NA2
    C2    N3
   NA2  HA21
   NA2  HA22
    N3    C4
    C4   NA4
    C4    C5
   NA4  HA41
   NA4  HA42
    C5    C6
    C5    C7
    C7   C11
   C11   C12
   C11   C16
   C12   C13
   C16   C15
   C13   O13
   C13   C14
   O13  CM13
   C15   O15
   C15   C14
   O15  CM15
   C14   O14
   O14  CM14
 [ impropers ]
    N1    C2    C6   HA1
    C2    N1    N3   NA2
   NA2  HA21  HA22    C2
    C4    N3    C5   NA4
   NA4  HA41  HA42    C4
    N1    C2    N3    C4
    C2    N3    C4    C5
    N3    C4    C5    C6
    C4    C5    C6    N1
    C5    C6    N1    C2
    C6    N1    C2    N3
    C5    C4    C6    C7
   C11   C12   C16    C7
   C11   C12   C13   C14
   C11   C16   C15   C14
   C12   C13   C14   C15
   C12   C11   C16   C15
   C16   C15   C14   C13
   C16   C11   C12   C13
   C13   C12   O13   C14
   C15   C16   O15   C14
   C14   C13   O14   C15

[ TN2 ]
 [ atoms ]
     N     N  -0.280     0
     H     H   0.280     0
    CA   CH1   0.000     1
    CB   CH2   0.000     2
    CG    CB   0.000     3
   CD2   CR6  -0.140     4
   HD2   HCR   0.140     4
   CD1   CR6  -0.450     5
   HD1   HCR   0.280     5
   CE1   CR6  -0.110     5
   NE1     N   0.880     5
   OE2     O  -0.600     5
   OE3     O  -0.600     5
    CZ    CB   0.700     5
    OH    OA  -0.760     5
   CE2   CR6  -0.490     5
   HE2   HCR   0.150     5
     C     C   0.380     6
     O     O  -0.380     6
 [ bonds ]
     N     H
     N    CA
    CA     C
     C     O
    -C     N
    CA    CB
    CB    CG
    CG   CD1
    CG   CD2
   CD1   HD1
   CD1   CE1
   CD2   HD2
   CD2   CE2
   CE1   NE1
   NE1   OE2
   NE1   OE3
   CE1    CZ
   CE2   HE2
   CE2    CZ
    CZ    OH
 [ impropers ]
     N    -C    CA     H
    -C   -CA     N    -O
    CA     N     C    CB
    CG   CD1   CD2    CB
   CD2    CG   CD1   CE1
   CD1    CG   CD2   CE2
    CG   CD1   CE1    CZ
    CG   CD2   CE2    CZ
   CD1   CE1    CZ   CE2
   CD2   CE2    CZ   CE1
    CZ   CE1   CE2    OH
   CD1   HD1    CG   CE1
   CD2   HD2    CG   CE2
   CE2   HE2   CD2    CZ
   CE1   NE1   CD1    CZ
    CZ   CE1   NE1   OE2
   CD1   CE1   NE2   OE3

[ TRP ]
 [ atoms ]
     N     N  -0.280     0
     H     H   0.280     0
    CA   CH1   0.000     1
    CB   CH2   0.000     2
    CG    CB  -0.140     3
   CD1   CR5  -0.140     3
   HD1   HCR   0.140     3
   CD2    CB   0.000     3
   NE1  NR5*  -0.050     3
   HE1     H   0.190     3
   CE2    CB   0.000     4
   CE3   CR6  -0.140     5
   HE3   HCR   0.140     5
   CZ2   CR6  -0.140     6
   HZ2   HCR   0.140     6
   CZ3   CR6  -0.140     7
   HZ3   HCR   0.140     7
   CH2   CR6  -0.140     8
   HH2   HCR   0.140     8
     C     C   0.380     9
     O     O  -0.380     9
 [ bonds ]
     N     H
     N    CA
    CA     C
     C     O
    -C     N
    CA    CB
    CB    CG
    CG   CD1
    CG   CD2
   CD1   HD1
   CD1   NE1
   CD2   CE2
   CD2   CE3
   NE1   HE1
   NE1   CE2
   CE2   CZ2
   CE3   HE3
   CE3   CZ3
   CZ2   HZ2
   CZ2   CH2
   CZ3   HZ3
   CZ3   CH2
   CH2   HH2
 [ impropers ]
     N    -C    CA     H
    -C   -CA     N    -O
    CA     N     C    CB
    CG   CD1   CD2    CB
   CD2    CG   CD1   NE1
   CD1    CG   CD2   CE2
    CG   CD1   NE1   CE2
    CG   CD2   CE2   NE1
   CD1   NE1   CE2   CD2
   NE1   CD1   CE2   HE1
   CD2   CE2   CE3    CG
   CE2   CD2   CZ2   NE1
   CE3   CD2   CE2   CZ2
   CD2   CE2   CZ2   CH2
   CE2   CD2   CE3   CZ3
   CE2   CZ2   CH2   CZ3
   CD2   CE3   CZ3   CH2
   CE3   CZ3   CH2   CZ2
   CD1   HD1   NE1    CG
   CE3   HE3   CD2   CZ3
   CZ3   HZ3   CE3   CH2
   CZ2   HZ2   CE2   CH2
   CH2   HH2   CZ2   CZ3

[ TRPU ]
 [ atoms ]
     N     N  -0.280     0
     H     H   0.280     0
    CA   CH1   0.000     1
    CB   CH2   0.000     2
    CG    CB  -0.140     3
   CD1  CR51   0.000     3
   CD2    CB   0.000     3
   NE1  NR5*  -0.050     3
   HE1     H   0.190     3
   CE2    CB   0.000     4
   CE3  CR61   0.000     5
   CZ2  CR61   0.000     6
   CZ3  CR61   0.000     7
   CH2  CR61   0.000     8
     C     C   0.380     9
     O     O  -0.380     9
 [ bonds ]
     N     H
     N    CA
    CA     C
     C     O
    -C     N
    CA    CB
    CB    CG
    CG   CD1
    CG   CD2
   CD1   NE1
   CD2   CE2
   CD2   CE3
   NE1   HE1
   NE1   CE2
   CE2   CZ2
   CE3   CZ3
   CZ2   CH2
   CZ3   CH2
 [ impropers ]
     N    -C    CA     H
    -C   -CA     N    -O
    CA     N     C    CB
    CG   CD1   CD2    CB
   CD2    CG   CD1   NE1
   CD1    CG   CD2   CE2
    CG   CD1   NE1   CE2
    CG   CD2   CE2   NE1
   CD1   NE1   CE2   CD2
   NE1   CD1   CE2   HE1
   CD2   CE2   CE3    CG
   CE2   CD2   CZ2   NE1
   CE3   CD2   CE2   CZ2
   CD2   CE2   CZ2   CH2
   CE2   CD2   CE3   CZ3
   CE2   CZ2   CH2   CZ3
   CD2   CE3   CZ3   CH2
   CE3   CZ3   CH2   CZ2

[ TYR ]
 [ atoms ]
     N     N  -0.280     0
     H     H   0.280     0
    CA   CH1   0.000     1
    CB   CH2   0.000     2
    CG    CB   0.000     3
   CD1   CR6  -0.140     4
   HD1   HCR   0.140     4
   CD2   CR6  -0.140     5
   HD2   HCR   0.140     5
   CE1   CR6  -0.140     6
   HE1   HCR   0.140     6
   CE2   CR6  -0.140     7
   HE2   HCR   0.140     7
    CZ    CB   0.150     8
    OH    OA  -0.548     8
    HH    HO   0.398     8
     C     C   0.380     9
     O     O  -0.380     9
 [ bonds ]
     N     H
     N    CA
    CA     C
     C     O
    -C     N
    CA    CB
    CB    CG
    CG   CD1
    CG   CD2
   CD1   HD1
   CD1   CE1
   CD2   HD2
   CD2   CE2
   CE1   HE1
   CE1    CZ
   CE2   HE2
   CE2    CZ
    CZ    OH
    OH    HH
 [ impropers ]
     N    -C    CA     H
    -C   -CA     N    -O
    CA     N     C    CB
    CG   CD1   CD2    CB
   CD2    CG   CD1   CE1
   CD1    CG   CD2   CE2
    CG   CD1   CE1    CZ
    CG   CD2   CE2    CZ
   CD1   CE1    CZ   CE2
   CD2   CE2    CZ   CE1
    CZ   CE1   CE2    OH
   CD1   HD1    CG   CE1
   CD2   HD2    CG   CE2
   CE1   HE1   CD1    CZ
   CE2   HE2   CD2    CZ

[ TYRU ]
 [ atoms ]
     N     N  -0.280     0
     H     H   0.280     0
    CA   CH1   0.000     1
    CB   CH2   0.000     2
    CG    CB   0.000     3
   CD1  CR61   0.000     4
   CD2  CR61   0.000     5
   CE1  CR61   0.000     6
   CE2  CR61   0.000     7
    CZ    CB   0.150     8
    OH    OA  -0.548     8
    HH    HO   0.398     8
     C     C   0.380     9
     O     O  -0.380     9
 [ bonds ]
     N     H
     N    CA
    CA     C
     C     O
    -C     N
    CA    CB
    CB    CG
    CG   CD1
    CG   CD2
   CD1   CE1
   CD2   CE2
   CE1    CZ
   CE2    CZ
    CZ    OH
    OH    HH
 [ impropers ]
     N    -C    CA     H
    -C   -CA     N    -O
    CA     N     C    CB
    CG   CD1   CD2    CB
   CD2    CG   CD1   CE1
   CD1    CG   CD2   CE2
    CG   CD1   CE1    CZ
    CG   CD2   CE2    CZ
   CD1   CE1    CZ   CE2
   CD2   CE2    CZ   CE1
    CZ   CE1   CE2    OH

[ URA ]
 [ atoms ]
     P     P   0.990     0
   O1P    OM  -0.635     0
   O2P    OM  -0.635     0
   O5*    OS  -0.360     0
   C5*   CS2   0.000     1
   C4*   CS1   0.160     2
   O4*    OS  -0.360     2
   C1*   CS1   0.200     2
    N1  NR6*  -0.200     3
    C6  CR61   0.200     3
    C2    CB   0.380     4
    O2     O  -0.380     4
    N3  NR6*  -0.280     5
    H3     H   0.280     5
    C4    CB   0.380     6
    O4     O  -0.380     6
    C5  CR61   0.000     7
   C2*   CS1   0.150     8
   O2*    OA  -0.548     8
   H2*    HO   0.398     8
   C3*   CS1   0.000     9
   O3*    OS  -0.360    10
 [ bonds ]
     P   O1P
     P   O2P
     P   O5*
   O5*   C5*
   C5*   C4*
   C4*   O4*
   C4*   C3*
   O4*   C1*
   C1*    N1
   C1*   O2*
    N1    C6
    N1    C2
    C6    C5
    C2    O2
    C2    N3
    N3    H3
    N3    C4
    C4    O4
    C4    C5
   C2*   O2*
   C2*   C3*
   O2*   H2*
   C3*   O3*
  -O3*     P
 [ impropers ]
   C4*   O4*   C5*   C3*
   C3*   C2*   O3*   C4*
   C1*    N1   O4*   C2*
    N1    C6    C2   C1*
    C2    N1    C6    C5
    C6    N1    C2    N3
    N1    C6    C5    C4
    N1    C2    N3    C4
    C6    C5    C4    N3
    C2    N3    C4    C5
    C2    N3    N1    O2
    N3    C4    C2    H3
    C4    C5    N3    O4
   C2*   O2*   C3*   C1*

[ VAL ]
 [ atoms ]
     N     N  -0.280     0
     H     H   0.280     0
    CA   CH1   0.000     1
    CB   CH1   0.000     2
   CG1   CH3   0.000     3
   CG2   CH3   0.000     4
     C     C   0.380     5
     O     O  -0.380     5
 [ bonds ]
     N     H
     N    CA
    CA     C
     C     O
    -C     N
    CA    CB
    CB   CG1
    CB   CG2
 [ impropers ]
     N    -C    CA     H
    -C   -CA     N    -O
    CA     N     C    CB
    CB   CG2   CG1    CA

[ ZN ]
 [ atoms ]
    ZN    ZN   2.000     0