* LIGAND DATABASE FILE (OPLS2001)
*
TYRB     23    23     38     59     111
    1     0 M   N3   _N__     1    53.02758    96.72147  -138.99626
    2     1 S   H    _H1_    21     1.01000    71.02278  -170.51535
    3     1 S   H    _H2_    22     1.01000   157.50846   -75.37613
    4     1 S   H    _H3_    23     1.01000    90.77435    79.15785
    5     1 M   CT1  _CA_     2     1.45808    52.30962   -35.13660
    6     5 S   HC   _HA_    14     1.11300   107.92642  -107.44825
    7     5 M   C    _C__     3     1.53707   109.70452   135.19808
    8     7 S   O    _O__     4     1.22980   121.38319    -0.01978
    9     5 S   CT   _CB_     5     1.54016   109.28388     9.67585
   10     9 S   HC   _HB2    15     1.11300   107.51327   -58.83875
   11     9 S   HC   _HB3    16     1.11300   107.51321    58.85916
   12     9 S   CA   _CG_     6     1.51672   117.23345  -180.00000
   13    12 S   CA   _CD1     7     1.40670   119.97529   -90.95473
   14    13 S   HA   _HD1    17     1.10100   119.91978     0.16669
   15    12 S   CA   _CD2     8     1.40590   120.27136    90.02717
   16    15 S   HA   _HD2    18     1.10100   119.92232    -0.08156
   17    13 S   CA   _CE1     9     1.40577   120.16038  -179.83449
   18    17 S   HA   _HE1    19     1.10100   119.99569  -179.80119
   19    15 S   CA   _CE2    10     1.40557   120.15504   179.91607
   20    19 S   HA   _HE2    20     1.10100   119.99291   179.62991
   21    17 S   CA   _CZ_    11     1.40551   120.00857     0.19881
   22    21 S   OH   _OH_    12     1.36475   119.89900  -179.80617
   23    22 S   HO   _HH_    13     0.95945   113.66286   179.93439
  11   6   5   4   9   6   5   1   9   4   3   9   8   4   6   3
   6   3   4   2   2   1   1
    5     7     8     9    12     6    10    11     2     3     4  
    3     4     5     6     7     9  
    4     5     6     7     9  
    5     6     7     9  
    7     8     9    12    13    15     6    10    11  
   10    11     7     8     9    12  
    8     9    12    10    11  
    9  
   12    13    15    17    19    10    11    14    16  
   11    12    13    15  
   12    13    15  
   13    15    17    19    21    14    16    18    20  
   15    17    19    21    22    14    16    18  
   18    15    17    21  
   17    19    21    22    16    20  
   20    19    21  
   19    21    22    23    18    20  
   19    21    22  
   21    22    23    20  
   21    22  
   22    23  
   23  
    0  
NBON
    1   3.2500   0.1700  -0.3000   2.1000   1.6250  -0.100907100   4.805719700
    2   0.5000   0.0300   0.3300   0.9960   0.8600   0.079817800  -1.129220000
    3   0.5000   0.0300   0.3300   0.9960   0.8600   0.079817800  -1.129220000
    4   0.5000   0.0300   0.3300   0.9960   0.8600   0.079817800  -1.129220000
    5   3.5000   0.0660   0.2500   1.9750   1.7500   0.000085900  -0.754493700
    6   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
    7   3.7500   0.1050   0.5000   2.1120   1.8750  -0.026933700  -0.722204000
    8   2.9600   0.2100  -0.5000   1.6780   1.4800   0.010478200   0.635855300
    9   3.5000   0.0660  -0.0050   1.9750   1.7500   0.000085900  -0.754493700
   10   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   11   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   12   3.5500   0.0700  -0.1150   2.0020   1.7750  -0.026970600   0.118943300
   13   3.5500   0.0700  -0.1150   2.0020   1.7750  -0.026970600   0.118943300
   14   2.4200   0.0300   0.1150   1.3810   1.2100   0.048476300  -0.590796200
   15   3.5500   0.0700  -0.1150   2.0020   1.7750  -0.026970600   0.118943300
   16   2.4200   0.0300   0.1150   1.3810   1.2100   0.048476300  -0.590796200
   17   3.5500   0.0700  -0.1150   2.0020   1.7750  -0.026970600   0.118943300
   18   2.4200   0.0300   0.1150   1.3810   1.2100   0.048476300  -0.590796200
   19   3.5500   0.0700  -0.1150   2.0020   1.7750  -0.026970600   0.118943300
   20   2.4200   0.0300   0.1150   1.3810   1.2100   0.048476300  -0.590796200
   21   3.5500   0.0700   0.1500   2.0020   1.7750  -0.026970600   0.118943300
   22   3.0700   0.1700  -0.5850   1.7660   1.5600   0.009360800   0.302472000
   23   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     9   268.000  1.529
    5     6   340.000  1.090
    7     8   570.000  1.229
    9    12   317.000  1.510
    9    10   340.000  1.090
    9    11   340.000  1.090
   12    13   469.000  1.400
   12    15   469.000  1.400
   13    17   469.000  1.400
   13    14   367.000  1.080
   15    19   469.000  1.400
   15    16   367.000  1.080
   17    21   469.000  1.400
   17    18   367.000  1.080
   19    21   469.000  1.400
   19    20   367.000  1.080
   21    22   450.000  1.364
   22    23   553.000  0.945
THET
    1     5     7    80.00000  111.20000
    1     5     9    80.00000  111.20000
    1     5     6    35.00000  109.50000
    5     7     8    80.00000  120.40000
    5     9    12    63.00000  114.00000
    5     9    10    37.50000  110.70000
    5     9    11    37.50000  110.70000
    9     5     7    63.00000  111.10000
    9    12    13    70.00000  120.00000
    9    12    15    70.00000  120.00000
   12    13    17    63.00000  120.00000
   12    13    14    35.00000  120.00000
   12    15    19    63.00000  120.00000
   12    15    16    35.00000  120.00000
   13    17    21    63.00000  120.00000
   13    17    18    35.00000  120.00000
   15    12    13    63.00000  120.00000
   15    19    21    63.00000  120.00000
   15    19    20    35.00000  120.00000
   17    21    19    63.00000  120.00000
   17    21    22    70.00000  120.00000
   19    21    22    70.00000  120.00000
   21    22    23    35.00000  113.00000
    6     5     7    35.00000  109.50000
    6     5     9    37.50000  110.70000
   10     9    12    35.00000  109.50000
   11     9    12    35.00000  109.50000
   11     9    10    33.00000  107.80000
   14    13    17    35.00000  120.00000
   16    15    19    35.00000  120.00000
   18    17    21    35.00000  120.00000
   20    19    21    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   0.00000  1.0 1.0
    1     5     9    12   0.42250  1.0 1.0
    1     5     9    12  -0.48100 -1.0 2.0
    1     5     9    12   0.35650  1.0 3.0
    1     5     9    10   0.23200  1.0 3.0
    1     5     9    11   0.23200  1.0 3.0
    5     9    12    13   0.00000  1.0 1.0
    5     9    12    15   0.00000  1.0 1.0
    7     5     9    12  -0.84850  1.0 1.0
    7     5     9    12  -0.22800 -1.0 2.0
    7     5     9    12   0.29250  1.0 3.0
    7     5     9    10  -0.03800  1.0 3.0
    7     5     9    11  -0.03800  1.0 3.0
    9     5     7     8   0.00000  1.0 1.0
    9    12    13    17   3.62500 -1.0 2.0
    9    12    13    14   3.62500 -1.0 2.0
    9    12    15    19   3.62500 -1.0 2.0
    9    12    15    16   3.62500 -1.0 2.0
   12    13   -17    21   3.62500 -1.0 2.0
   12    13    17    18   3.62500 -1.0 2.0
   12    15    19    21   3.62500 -1.0 2.0
   12    15    19    20   3.62500 -1.0 2.0
   13    12   -15    19   3.62500 -1.0 2.0
   13    12    15    16   3.62500 -1.0 2.0
   13    17    21    19   3.62500 -1.0 2.0
   13    17    21    22   3.62500 -1.0 2.0
   15    12   -13    17   3.62500 -1.0 2.0
   15    12    13    14   3.62500 -1.0 2.0
   15    19    21    17   3.62500 -1.0 2.0
   15    19    21    22   3.62500 -1.0 2.0
   17    21    22    23   0.84100 -1.0 2.0
   19    21    22    23   0.84100 -1.0 2.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     9    12   0.23100  1.0 3.0
    6     5     9    10   0.15000  1.0 3.0
    6     5     9    11   0.15000  1.0 3.0
   10     9    12    13   0.00000  1.0 1.0
   10     9    12    15   0.00000  1.0 1.0
   11     9    12    13   0.00000  1.0 1.0
   11     9    12    15   0.00000  1.0 1.0
   14    13    17    21   3.62500 -1.0 2.0
   14    13    17    18   3.62500 -1.0 2.0
   16    15    19    21   3.62500 -1.0 2.0
   16    15    19    20   3.62500 -1.0 2.0
   18    17    21    19   3.62500 -1.0 2.0
   18    17    21    22   3.62500 -1.0 2.0
   20    19    21    17   3.62500 -1.0 2.0
   20    19    21    22   3.62500 -1.0 2.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5     9   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     9   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     9   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
IPHI
   13    15    12     9   4.00000 -1.0 2.0
   17    14    13    12   1.10000 -1.0 2.0
   19    16    15    12   1.10000 -1.0 2.0
   21    18    17    13   1.10000 -1.0 2.0
   21    20    19    15   1.10000 -1.0 2.0
   19    22    21    17   4.00000 -1.0 2.0
END
