* LIGAND DATABASE FILE (OPLS2001)
*
LYS      22    21     38     51     110
    1     0 M   N    _N__     1     1.33000   116.21694   180.00000
    2     1 S   H    _H__    10     1.01000   119.99999     0.02798
    3     1 M   CT1  _CA_     2     1.45478   122.90826   180.00000
    4     3 S   HC   _HA_    11     1.09000   109.50001   -55.91963
    5     3 M   C    _C__     3     1.53467   109.41854  -179.98022
    6     5 S   O    _O__     4     1.23140   121.10819     0.01978
    7     3 S   CT   _CB_     5     1.53147   108.74465    55.91972
    8     7 S   HC   _HB2    12     1.09000   109.50001   -52.55070
    9     7 S   HC   _HB3    13     1.09000   109.50003    67.44929
   10     7 S   CT   _CG_     6     1.53176   113.32612  -172.55068
   11    10 S   HC   _HG2    14     1.09000   109.50003   -57.87674
   12    10 S   HC   _HG3    15     1.09000   109.50006    62.12332
   13    10 S   CT   _CD_     7     1.53383   114.47270  -177.87671
   14    13 S   HC   _HD2    16     1.09000   109.50002   -59.99886
   15    13 S   HC   _HD3    17     1.09000   109.50002    60.00115
   16    13 S   CT   _CE_     8     1.53461   115.24388  -180.00000
   17    16 S   HC   _HE2    18     1.09000   109.49996   -59.99861
   18    16 S   HC   _HE3    19     1.09000   109.50002    60.00144
   19    16 S   NZ1  _NZ_     9     1.47344   113.02797  -179.98022
   20    19 S   H    _HZ1    20     1.01000   109.49997   180.00000
   21    19 S   H    _HZ2    21     1.01000   109.49998   -60.00004
   22    19 S   H    _HZ3    22     1.01000   109.49997    60.00002
   9   4  10   6   5   1   9   5   4   9   5   4   9   5   4   6
   5   4   3   2   1   1
    3     5     6     7    10     2     4     8     9  
    4     3     5     7  
    5     6     7    10    13     4     8     9    11    12  
    8     9     5     6     7    10  
    6     7    10     8     9  
    7  
   10    13    16     8     9    11    12    14    15  
    9    11    12    10    13  
   11    12    10    13  
   13    16    19    11    12    14    15    17    18  
   12    14    15    13    16  
   14    15    13    16  
   16    19    14    15    17    18    20    21    22  
   15    17    18    16    19  
   17    18    16    19  
   19    17    18    20    21    22  
   18    20    21    22    19  
   20    21    22    19  
   20    21    22  
   21    22  
   22  
    0  
NBON
    1   3.2500   0.1700  -0.5000   1.9200   1.7000   0.168599800  -5.228863800
    2   0.5000   0.0300   0.3000   0.9960   0.8600   0.079817800  -1.129220000
    3   3.5000   0.0660   0.1400   1.9750   1.7500   0.000085900  -0.754493700
    4   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
    5   3.7500   0.1050   0.5000   2.1120   1.8750  -0.026933700  -0.722204000
    6   2.9600   0.2100  -0.5000   1.6780   1.4800   0.010478200   0.635855300
    7   3.5000   0.0660  -0.1200   1.9750   1.7500   0.000085900  -0.754493700
    8   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
    9   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   10   3.5000   0.0660  -0.1200   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   3.5000   0.0660  -0.1200   1.9750   1.7500   0.000085900  -0.754493700
   14   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   15   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   16   3.5000   0.0660   0.1900   1.9750   1.7500   0.000085900  -0.754493700
   17   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   18   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   19   3.2500   0.1700  -0.3000   2.1000   1.6250  -0.100907100   4.805719700
   20   0.5000   0.0300   0.3300   0.9960   0.8600   0.079817800  -1.129220000
   21   0.5000   0.0300   0.3300   0.9960   0.8600   0.079817800  -1.129220000
   22   0.5000   0.0300   0.3300   0.9960   0.8600   0.079817800  -1.129220000
BOND
    1     3   337.000  1.449
    1     2   434.000  1.010
    3     5   317.000  1.522
    3     7   268.000  1.529
    3     4   340.000  1.090
    5     6   570.000  1.229
    7    10   268.000  1.529
    7     8   340.000  1.090
    7     9   340.000  1.090
   10    13   268.000  1.529
   10    11   340.000  1.090
   10    12   340.000  1.090
   13    16   268.000  1.529
   13    14   340.000  1.090
   13    15   340.000  1.090
   16    19   367.000  1.471
   16    17   340.000  1.090
   16    18   340.000  1.090
   19    20   434.000  1.010
   19    21   434.000  1.010
   19    22   434.000  1.010
THET
    1     3     5    63.00000  110.10000
    1     3     7    80.00000  109.70000
    1     3     4    35.00000  109.50000
    3     5     6    80.00000  120.40000
    3     7    10    58.35000  112.70000
    3     7     8    37.50000  110.70000
    3     7     9    37.50000  110.70000
    7     3     5    63.00000  111.10000
    7    10    13    58.35000  112.70000
    7    10    11    37.50000  110.70000
    7    10    12    37.50000  110.70000
   10    13    16    58.35000  112.70000
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   13    16    19    80.00000  111.20000
   13    16    17    37.50000  110.70000
   13    16    18    37.50000  110.70000
   16    19    20    35.00000  109.50000
   16    19    21    35.00000  109.50000
   16    19    22    35.00000  109.50000
    2     1     3    38.00000  118.40000
    4     3     5    35.00000  109.50000
    4     3     7    37.50000  110.70000
    8     7    10    37.50000  110.70000
    9     7    10    37.50000  110.70000
    9     7     8    33.00000  107.80000
   11    10    13    37.50000  110.70000
   12    10    13    37.50000  110.70000
   12    10    11    33.00000  107.80000
   14    13    16    37.50000  110.70000
   15    13    16    37.50000  110.70000
   15    13    14    33.00000  107.80000
   17    16    19    35.00000  109.50000
   18    16    19    35.00000  109.50000
   18    16    17    33.00000  107.80000
   21    19    20    35.00000  109.50000
   22    19    20    35.00000  109.50000
   22    19    21    35.00000  109.50000
PHI
    1     3     5     6   0.00000  1.0 1.0
    1     3     7    10   0.31950  1.0 1.0
    1     3     7    10  -0.10700 -1.0 2.0
    1     3     7    10   0.19950  1.0 3.0
    1     3     7     8   0.23200  1.0 3.0
    1     3     7     9   0.23200  1.0 3.0
    3     7    10    13   0.65000  1.0 1.0
    3     7    10    13  -0.02500 -1.0 2.0
    3     7    10    13   0.10000  1.0 3.0
    3     7    10    11   0.15000  1.0 3.0
    3     7    10    12   0.15000  1.0 3.0
    5     3     7    10  -1.11750  1.0 1.0
    5     3     7    10  -0.26800 -1.0 2.0
    5     3     7     8  -0.03800  1.0 3.0
    5     3     7     9  -0.03800  1.0 3.0
    7     3     5     6   0.00000  1.0 1.0
    7    10    13    16   0.65000  1.0 1.0
    7    10    13    16  -0.02500 -1.0 2.0
    7    10    13    16   0.10000  1.0 3.0
    7    10    13    14   0.15000  1.0 3.0
    7    10    13    15   0.15000  1.0 3.0
   10    13    16    19   1.36600  1.0 1.0
   10    13    16    19  -0.11450 -1.0 2.0
   10    13    16    19   0.24250  1.0 3.0
   10    13    16    17   0.15000  1.0 3.0
   10    13    16    18   0.15000  1.0 3.0
   13    16    19    20   0.17350  1.0 3.0
   13    16    19    21   0.17350  1.0 3.0
   13    16    19    22   0.17350  1.0 3.0
    2     1     3     5   0.00000  1.0 1.0
    2     1     3     7   0.00000  1.0 1.0
    2     1     3     4   0.00000  1.0 1.0
    4     3     5     6   0.00000  1.0 1.0
    4     3     7    10   0.15000  1.0 3.0
    4     3     7     8   0.15000  1.0 3.0
    4     3     7     9   0.15000  1.0 3.0
    8     7    10    13   0.15000  1.0 3.0
    8     7    10    11   0.15000  1.0 3.0
    8     7    10    12   0.15000  1.0 3.0
    9     7    10    13   0.15000  1.0 3.0
    9     7    10    11   0.15000  1.0 3.0
    9     7    10    12   0.15000  1.0 3.0
   11    10    13    16   0.15000  1.0 3.0
   11    10    13    14   0.15000  1.0 3.0
   11    10    13    15   0.15000  1.0 3.0
   12    10    13    16   0.15000  1.0 3.0
   12    10    13    14   0.15000  1.0 3.0
   12    10    13    15   0.15000  1.0 3.0
   14    13    16    19   0.19200  1.0 3.0
   14    13    16    17   0.15000  1.0 3.0
   14    13    16    18   0.15000  1.0 3.0
   15    13    16    19   0.19200  1.0 3.0
   15    13    16    17   0.15000  1.0 3.0
   15    13    16    18   0.15000  1.0 3.0
   17    16    19    20   0.13050  1.0 3.0
   17    16    19    21   0.13050  1.0 3.0
   17    16    19    22   0.13050  1.0 3.0
   18    16    19    20   0.13050  1.0 3.0
   18    16    19    21   0.13050  1.0 3.0
   18    16    19    22   0.13050  1.0 3.0
IPHI
END
