* LIGAND DATABASE FILE (OPLS2001)
*
TYRZ     24    24     40     63     117
    1     0 M   N3   _N__     1    51.42923    80.59632  -120.96659
    2     1 S   H    _H1_    22     1.01072    62.60831  -156.95872
    3     1 S   H    _H2_    23     1.01043   148.14736   -74.13322
    4     1 S   H    _H3_    24     1.00970   102.02734    97.19110
    5     1 M   CT   _CA_     2     1.45768    53.32598    -8.33244
    6     5 S   HC   _HA_    15     1.11295   107.96948   -92.00156
    7     5 M   C    _C__     3     1.53705   109.70873   150.66997
    8     7 S   O2   _O__     4     1.23004   121.38074    -0.02798
    9     7 S   O2   _OXT    13     1.36423   115.30617  -179.96044
   10     5 S   CT   _CB_     5     1.53995   109.28268    25.13321
   11    10 S   HC   _HB2    16     1.11272   107.54471   -58.84465
   12    10 S   HC   _HB3    17     1.11321   107.51715    58.85312
   13    10 S   CA   _CG_     6     1.51694   117.25389   180.00000
   14    13 S   CA   _CD1     7     1.40676   119.97571   -90.93681
   15    14 S   HA   _HD1    18     1.10098   119.96066     0.18023
   16    13 S   CA   _CD2     8     1.40569   120.28787    90.01420
   17    16 S   HA   _HD2    19     1.10167   119.89652    -0.04846
   18    14 S   CA   _CE1     9     1.40566   120.15835  -179.90513
   19    18 S   HA   _HE1    20     1.10132   120.02269  -179.83929
   20    16 S   CA   _CE2    10     1.40556   120.18371   179.97202
   21    20 S   HA   _HE2    21     1.10130   119.99553   179.65338
   22    18 S   CA   _CZ_    11     1.40575   119.99698     0.26834
   23    22 S   OH   _OH_    12     1.36468   119.87025  -179.85873
   24    23 S   HO   _HH_    14     0.95968   113.67395   179.89913
  12   6   5   4  10   7   6   2   1   9   4   3   9   8   4   6
   3   6   3   4   2   2   1   1
    5     7     8    10    13     9     6    11    12     2     3     4  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    7     8    10    13    14    16     9     6    11    12  
   11    12     7     8     9    10    13  
    8    10    13     9    11    12  
   10     9  
   10  
   13    14    16    18    20    11    12    15    17  
   12    13    14    16  
   13    14    16  
   14    16    18    20    22    15    17    19    21  
   16    18    20    22    23    15    17    19  
   19    16    18    22  
   18    20    22    23    17    21  
   21    20    22  
   20    22    23    24    19    21  
   20    22    23  
   22    23    24    21  
   22    23  
   23    24  
   24  
    0  
NBON
    1   3.2500   0.1700  -0.3520   2.1000   1.6250  -0.100907100   4.805719700
    2   0.5000   0.0300   0.3170   0.9960   0.8600   0.079817800  -1.129220000
    3   0.5000   0.0300   0.3170   0.9960   0.8600   0.079817800  -1.129220000
    4   0.5000   0.0300   0.3170   0.9960   0.8600   0.079817800  -1.129220000
    5   3.5000   0.0660   0.0450   1.9750   1.7500   0.000085900  -0.754493700
    6   2.5000   0.0300   0.0740   1.4250   1.2500   0.008394800   0.285390400
    7   3.7500   0.1050   0.7000   2.1120   1.8750  -0.026933700  -0.722204000
    8   2.9600   0.2100  -0.7090   1.6780   1.4800  -0.350477400  15.005156000
    9   2.9600   0.2100  -0.7090   1.6780   1.4800  -0.350477400  15.005156000
   10   3.5000   0.0660  -0.0050   1.9750   1.7500   0.000085900  -0.754493700
   11   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   12   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   13   3.5500   0.0700  -0.1150   2.0020   1.7750  -0.026970600   0.118943300
   14   3.5500   0.0700  -0.1150   2.0020   1.7750  -0.026970600   0.118943300
   15   2.4200   0.0300   0.1150   1.3810   1.2100   0.048476300  -0.590796200
   16   3.5500   0.0700  -0.1150   2.0020   1.7750  -0.026970600   0.118943300
   17   2.4200   0.0300   0.1150   1.3810   1.2100   0.048476300  -0.590796200
   18   3.5500   0.0700  -0.1150   2.0020   1.7750  -0.026970600   0.118943300
   19   2.4200   0.0300   0.1150   1.3810   1.2100   0.048476300  -0.590796200
   20   3.5500   0.0700  -0.1150   2.0020   1.7750  -0.026970600   0.118943300
   21   2.4200   0.0300   0.1150   1.3810   1.2100   0.048476300  -0.590796200
   22   3.5500   0.0700   0.1500   2.0020   1.7750  -0.026970600   0.118943300
   23   3.0700   0.1700  -0.5850   1.7660   1.5600   0.009360800   0.302472000
   24   0.5000   0.0300   0.4350   0.9960   0.8600   0.079817800  -1.129220000
BOND
    1     5   367.000  1.471
    1     2   434.000  1.010
    1     3   434.000  1.010
    1     4   434.000  1.010
    5     7   317.000  1.522
    5    10   268.000  1.529
    5     6   340.000  1.090
    7     8   656.000  1.250
    7     9   656.000  1.250
   10    13   317.000  1.510
   10    11   340.000  1.090
   10    12   340.000  1.090
   13    14   469.000  1.400
   13    16   469.000  1.400
   14    18   469.000  1.400
   14    15   367.000  1.080
   16    20   469.000  1.400
   16    17   367.000  1.080
   18    22   469.000  1.400
   18    19   367.000  1.080
   20    22   469.000  1.400
   20    21   367.000  1.080
   22    23   450.000  1.364
   23    24   553.000  0.945
THET
    1     5     7    80.00000  109.26000
    1     5    10    80.00000  111.20000
    1     5     6    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7     9    70.00000  117.00000
    5    10    13    70.00000  112.17500
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    14    70.00000  120.00000
   10    13    16    70.00000  120.00000
   13    14    18    63.00000  120.00000
   13    14    15    35.00000  120.00000
   13    16    20    63.00000  120.00000
   13    16    17    35.00000  120.00000
   14    18    22    63.00000  120.00000
   14    18    19    35.00000  120.00000
   16    13    14    63.00000  120.00000
   16    20    22    63.00000  120.00000
   16    20    21    35.00000  120.00000
   18    22    20    63.00000  120.00000
   18    22    23    70.00000  120.00000
   20    22    23    70.00000  120.00000
   22    23    24    35.00000  113.00000
    9     7     8    80.00000  126.00000
    6     5     7    35.00000  109.50000
    6     5    10    37.50000  110.70000
   11    10    13    35.00000  109.50000
   12    10    13    35.00000  109.50000
   12    10    11    33.00000  107.80000
   15    14    18    35.00000  120.00000
   17    16    20    35.00000  120.00000
   19    18    22    35.00000  120.00000
   21    20    22    35.00000  120.00000
    2     1     5    35.00000  109.50000
    3     1     5    35.00000  109.50000
    3     1     2    35.00000  109.50000
    4     1     5    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
PHI
    1     5     7     8   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    13   1.24050  1.0 1.0
    1     5    10    13   0.48100 -1.0 2.0
    1     5    10    13   1.08150  1.0 3.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    5    10    13    14   0.04150 -1.0 2.0
    5    10    13    16   0.04150 -1.0 2.0
    7     5    10    13  -2.95950  1.0 1.0
    7     5    10    13   0.02300  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -0.11250  1.0 3.0
   10     5     7     8   0.41150 -1.0 2.0
   10     5     7     9   0.41150 -1.0 2.0
   10    13    14    18   3.62500 -1.0 2.0
   10    13    14    15   3.62500 -1.0 2.0
   10    13    16    20   3.62500 -1.0 2.0
   10    13    16    17   3.62500 -1.0 2.0
   13    14   -18    22   3.62500 -1.0 2.0
   13    14    18    19   3.62500 -1.0 2.0
   13    16    20    22   3.62500 -1.0 2.0
   13    16    20    21   3.62500 -1.0 2.0
   14    13   -16    20   3.62500 -1.0 2.0
   14    13    16    17   3.62500 -1.0 2.0
   14    18    22    20   3.62500 -1.0 2.0
   14    18    22    23   3.62500 -1.0 2.0
   16    13   -14    18   3.62500 -1.0 2.0
   16    13    14    15   3.62500 -1.0 2.0
   16    20    22    18   3.62500 -1.0 2.0
   16    20    22    23   3.62500 -1.0 2.0
   18    22    23    24   0.84100 -1.0 2.0
   20    22    23    24   0.84100 -1.0 2.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    13   0.43200  1.0 3.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    10    12   0.15000  1.0 3.0
   11    10    13    14   0.00000  1.0 1.0
   11    10    13    16   0.00000  1.0 1.0
   12    10    13    14   0.00000  1.0 1.0
   12    10    13    16   0.00000  1.0 1.0
   15    14    18    22   3.62500 -1.0 2.0
   15    14    18    19   3.62500 -1.0 2.0
   17    16    20    22   3.62500 -1.0 2.0
   17    16    20    21   3.62500 -1.0 2.0
   19    18    22    20   3.62500 -1.0 2.0
   19    18    22    23   3.62500 -1.0 2.0
   21    20    22    18   3.62500 -1.0 2.0
   21    20    22    23   3.62500 -1.0 2.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5    10   0.17350  1.0 3.0
    2     1     5     6   0.13050  1.0 3.0
    3     1     5     7   0.17350  1.0 3.0
    3     1     5    10   0.17350  1.0 3.0
    3     1     5     6   0.13050  1.0 3.0
    4     1     5     7   0.17350  1.0 3.0
    4     1     5    10   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
IPHI
    9     5     7     8  10.50000 -1.0 2.0
   14    16    13    10   4.00000 -1.0 2.0
   18    15    14    13   1.10000 -1.0 2.0
   20    17    16    13   1.10000 -1.0 2.0
   22    19    18    14   1.10000 -1.0 2.0
   22    21    20    16   1.10000 -1.0 2.0
   20    23    22    18   4.00000 -1.0 2.0
END
