* LIGAND DATABASE FILE (OPLS2001)
*
CYSB     13    12     20     24      56
    1     0 M   N3   _N__     1    20.84143    91.64894  -142.23340
    2     1 S   H    _H1_    11     1.01000    66.70630  -168.77475
    3     1 S   H    _H2_    12     1.01000   161.47383   -87.06762
    4     1 S   H    _H3_    13     1.01000    88.53859    79.29357
    5     1 M   CT1  _CA_     2     1.46292    58.23190   -34.82048
    6     5 S   HC   _HA_     8     1.11300   107.81907  -107.18183
    7     5 M   C    _C__     3     1.53690   110.06467   135.45659
    8     7 S   O    _O__     4     1.22961   121.28127     0.02798
    9     5 S   CT   _CB_     5     1.53919   110.30484    10.31254
   10     9 S   HC   _HB2     9     1.11300   108.57433   -59.43796
   11     9 S   HC   _HB3    10     1.11300   108.57430    59.41676
   12     9 S   SH   _SG_     6     1.81676   113.09673   179.98022
   13    12 S   HS   _HG_     7     1.33543    95.91050  -179.98022
  11   6   5   4   8   6   5   1   4   3   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     6    10    11  
   10    11     7     8     9    12  
    8     9    12    10    11  
    9  
   12    13    10    11  
   11    12    13  
   12    13  
   13  
    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   0.0600   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   3.6000   0.4250  -0.3350   2.0300   1.8000   0.036234600  -1.946073900
   13   0.5000   0.0300   0.1550   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   222.000  1.810
    9    10   340.000  1.090
    9    11   340.000  1.090
   12    13   274.000  1.336
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    50.00000  108.60000
    5     9    10    37.50000  110.70000
    5     9    11    37.50000  110.70000
    9     5     7    63.00000  111.10000
    9    12    13    44.00000   96.00000
    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
    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   0.71400  1.0 1.0
    1     5     9    12   0.04300 -1.0 2.0
    1     5     9    12   0.01450  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  -0.37950  1.0 1.0
    5     9    12    13  -0.14100 -1.0 2.0
    5     9    12    13   0.30150  1.0 3.0
    7     5     9    12  -2.17200  1.0 1.0
    7     5     9    12  -0.85700 -1.0 2.0
    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
    6     5     7     8   0.00000  1.0 1.0
    6     5     9    12   0.22600  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   0.22550  1.0 3.0
   11     9    12    13   0.22550  1.0 3.0
    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
END
