HEADER    PEPTAIBOL                     
COMPND    AMPULLOSPORIN A
REMARK	  FILE GENERATED BY J. SUEHNEL ON 10-12-2003
SEQRES   1     15  ACE TRP ALA AIB AIB LEU AIB GLN AIB AIB AIB GLN LEU        
SEQRES   2     15  AIB GLN LEU     
ATOM      1  C   ACE     0     -10.377  -2.012   2.488  1.00  0.00           C   
ATOM      2  O   ACE     0      -9.218  -2.414   2.312  1.00  0.00	     O	
ATOM      3  CH3 ACE     0     -11.447  -2.975   2.933  1.00  0.00           C   
ATOM      4 1H   ACE     0     -11.830  -2.669   3.781  1.00  0.00           H   
ATOM      5 2H   ACE     0     -12.151  -3.019   2.252  1.00  0.00           H   
ATOM      6 3H   ACE     0     -11.055  -3.865   3.054  1.00  0.00           H   
ATOM      7  N   TRP     1     -10.746  -0.748   2.286  1.00  0.00           N   
ATOM      8  CA  TRP     1      -9.816   0.231   1.720  1.00  0.00           C   
ATOM      9  C   TRP     1      -8.822   0.781   2.707  1.00  0.00           C   
ATOM     10  O   TRP     1      -7.744   1.229   2.278  1.00  0.00           O   
ATOM     11  CB  TRP     1     -10.603   1.371   1.045  1.00  0.00           C   
ATOM     12  CG  TRP     1     -11.202   0.911  -0.234  1.00  0.00           C   
ATOM     13  CD1 TRP     1     -12.503   0.599  -0.460  1.00  0.00           C   
ATOM     14  NE1 TRP     1     -12.616   0.193  -1.753  1.00  0.00           N   
ATOM     15  CE2 TRP     1     -11.423   0.239  -2.387  1.00  0.00           C   
ATOM     16  CD2 TRP     1     -10.463   0.689  -1.434  1.00  0.00	     C   
ATOM     17  CE3 TRP     1      -9.111   0.860  -1.792  1.00  0.00           C   
ATOM     18  CZ3 TRP     1      -8.746   0.572  -3.095  1.00  0.00           C   
ATOM     19  CH2 TRP     1      -9.730   0.129  -4.032  1.00  0.00           C   
ATOM     20  CZ2 TRP     1     -11.029  -0.043  -3.681  1.00  0.00           C   
ATOM     21  H   TRP     1     -11.645  -0.576   2.271  1.00  0.00           H   
ATOM     22  HA  TRP     1      -9.296  -0.235   1.004  1.00  0.00           H   
ATOM     23 1HB  TRP     1     -11.320   1.683   1.652  1.00  0.00           H   
ATOM     24 2HB  TRP     1      -9.995   2.133   0.870  1.00  0.00           H   
ATOM     25  HD1 TRP     1     -13.209   0.655   0.172  1.00  0.00           H   
ATOM     26  HE1 TRP     1     -13.368  -0.066  -2.128  1.00  0.00           H   
ATOM     27  HE3 TRP     1      -8.470   1.163  -1.159  1.00  0.00           H   
ATOM     28  HZ3 TRP     1      -7.841   0.669  -3.366  1.00  0.00           H   
ATOM     29  HH2 TRP     1      -9.466  -0.051  -4.927  1.00  0.00           H   
ATOM     30  HZ2 TRP     1     -11.661  -0.353  -4.318  1.00  0.00           H   
ATOM     31  N   ALA     2      -9.130   0.824   4.014  1.00  0.00           N   
ATOM     32  CA  ALA     2      -8.106   1.232   4.979  1.00  0.00           C   
ATOM     33  C   ALA     2      -6.965   0.203   4.978  1.00  0.00           C   
ATOM     34  O   ALA     2      -5.801   0.538   4.824  1.00  0.00           O   
ATOM     35  CB  ALA     2      -8.693   1.445   6.356  1.00  0.00           C   
ATOM     36  H   ALA     2      -9.746   0.308   4.328  1.00  0.00           H   
ATOM     37  HA  ALA     2      -7.728   2.106   4.670  1.00  0.00           H   
ATOM     38 1HB  ALA     2      -9.417   2.103   6.305  1.00  0.00           H   
ATOM     39 2HB  ALA     2      -7.995   1.774   6.961  1.00  0.00           H   
ATOM     40 3HB  ALA     2      -9.046   0.596   6.696  1.00  0.00           H   
HETATM   41  N   AIB     3      -7.353  -1.081   5.121  1.00  0.00           N   
HETATM   42  CA  AIB     3      -6.399  -2.201   5.041  1.00  0.00           C   
HETATM   43  C   AIB     3      -5.613  -2.084   3.720  1.00  0.00           C   
HETATM   44  O   AIB     3      -4.377  -2.112   3.697  1.00  0.00           O   
HETATM   45  CB1 AIB     3      -7.220  -3.497   5.020  1.00  0.00           C   
HETATM   46  CB2 AIB     3      -5.455  -2.214   6.242  1.00  0.00           C   
HETATM   47  H   AIB     3      -8.165  -1.261   5.303  1.00  0.00  	     H
HETATM   48 1HB1 AIB     3      -7.822  -3.490   4.247  1.00  0.00           H   
HETATM   49 2HB1 AIB     3      -7.746  -3.564   5.844  1.00  0.00           H   
HETATM   50 3HB1 AIB     3      -6.615  -4.265   4.955  1.00  0.00           H   
HETATM   51 1HB2 AIB     3      -5.978  -2.290   7.067  1.00  0.00           H   
HETATM   52 2HB2 AIB     3      -4.937  -1.382   6.258  1.00  0.00           H   
HETATM   53 3HB2 AIB     3      -4.846  -2.978   6.170  1.00  0.00           H   
HETATM   54  N   AIB     4      -6.348  -1.973   2.602  1.00  0.00           N     
HETATM   55  CA  AIB     4      -5.737  -2.038   1.265  1.00  0.00     	     C  	
HETATM   56  C   AIB     4      -4.687  -0.924   1.130  1.00  0.00           C    
HETATM   57  O   AIB     4      -3.573  -1.150   0.648  1.00  0.00           O    
HETATM   58  CB1 AIB     4      -5.122  -3.415   1.033  1.00  0.00           C    
HETATM   59  CB2 AIB     4      -6.807  -1.767   0.208  1.00  0.00           C    
HETATM   60  H   AIB     4      -7.122  -1.976   2.570  1.00  0.00           H     
HETATM   61 1HB1 AIB     4      -5.815  -4.102   1.121  1.00  0.00           H    
HETATM   62 2HB1 AIB     4      -4.418  -3.575   1.697  1.00  0.00           H    
HETATM   63 3HB1 AIB     4      -4.736  -3.453   0.133  1.00  0.00           H    
HETATM   64 1HB2 AIB     4      -7.498  -2.460   0.257  1.00  0.00           H    
HETATM   65 2HB2 AIB     4      -6.397  -1.777  -0.682  1.00  0.00           H    
HETATM   66 3HB2 AIB     4      -7.212  -0.889   0.371  1.00  0.00           H    
ATOM     67  N   LEU     5      -5.059   0.305   1.463  1.00  0.00	     N	             
ATOM     68  CA  LEU     5      -4.178   1.441   1.214  1.00  0.00           C   
ATOM     69  C   LEU     5      -2.969   1.431   2.142  1.00  0.00           C   
ATOM     70  O   LEU     5      -1.862   1.745   1.710  1.00  0.00           O   
ATOM     71  CB  LEU     5      -4.948   2.763   1.299  1.00  0.00           C   
ATOM     72  CG  LEU     5      -5.922   3.020   0.149  1.00  0.00           C   
ATOM     73  CD1 LEU     5      -5.203   3.183  -1.174  1.00  0.00           C   
ATOM     74  CD2 LEU     5      -6.804   4.209   0.448  1.00  0.00           C   
ATOM     75  H   LEU     5      -5.644   0.378   1.828  1.00  0.00           H    
ATOM     76  HA  LEU     5      -3.837   1.355   0.278  1.00  0.00           H   
ATOM     77 1HB  LEU     5      -5.455   2.777   2.150  1.00  0.00           H   
ATOM     78 2HB  LEU     5      -4.294   3.506   1.330  1.00  0.00           H   
ATOM     79  HG  LEU     5      -6.514   2.218   0.072  1.00  0.00           H   
ATOM     80 1HD1 LEU     5      -5.860   3.334  -1.886  1.00  0.00           H   
ATOM     81 2HD1 LEU     5      -4.690   2.371  -1.369  1.00  0.00           H   
ATOM     82 3HD1 LEU     5      -4.595   3.950  -1.123  1.00  0.00           H   
ATOM     83 1HD2 LEU     5      -7.428   4.348  -0.295  1.00  0.00           H   
ATOM     84 2HD2 LEU     5      -6.249   5.008   0.562  1.00  0.00           H   
ATOM     85 3HD2 LEU     5      -7.310   4.042   1.271  1.00  0.00           H   
HETATM   86  N   AIB     6      -3.178   1.090   3.421  1.00  0.00           N   
HETATM   87  CA  AIB     6      -2.069   1.007   4.375  1.00  0.00           C   
HETATM   88  C   AIB     6      -0.993   0.053   3.793  1.00  0.00           C   
HETATM   89  O   AIB     6       0.201   0.290   3.860  1.00  0.00           O   
HETATM   90  CB1 AIB     6      -1.472   2.369   4.668  1.00  0.00           C   
HETATM   91  CB2 AIB     6      -2.607   0.358   5.668  1.00  0.00           C   
HETATM   92  H   AIB     6      -3.922   0.810   3.622  1.00  0.00           H    
HETATM   93 1HB1 AIB     6      -1.137   2.765   3.836  1.00  0.00           H   
HETATM   94 2HB1 AIB     6      -0.733   2.272   5.304  1.00  0.00           H   
HETATM   95 3HB1 AIB     6      -2.160   2.952   5.053  1.00  0.00           H   
HETATM   96 1HB2 AIB     6      -3.293   0.936   6.062  1.00  0.00           H   
HETATM   97 1HB2 AIB     6      -1.871   0.242   6.305  1.00  0.00           H   
HETATM   98 1HB3 AIB     6      -2.997  -0.515   5.457  1.00  0.00           H   
ATOM     99  N   GLN     7      -1.470  -1.107   3.302  1.00  0.00           N   
ATOM    100  CA  GLN     7      -0.568  -2.135   2.812  1.00  0.00           C   
ATOM    101  C   GLN     7       0.072  -1.750   1.480  1.00  0.00           C   
ATOM    102  O   GLN     7       1.270  -1.959   1.278  1.00  0.00           O   
ATOM    103  CB  GLN     7      -1.302  -3.470   2.704  1.00  0.00           C   
ATOM    104  CG  GLN     7      -1.749  -3.969   4.074  1.00  0.00           C   
ATOM    115  CD  GLN     7      -2.641  -5.188   3.988  1.00  0.00           C   
ATOM    106  OE1 GLN     7      -2.913  -5.729   2.922  1.00  0.00           O   
ATOM    107  NE2 GLN     7      -3.156  -5.627   5.164  1.00  0.00           N   
ATOM    108  H   GLN     7      -2.207  -1.205   3.240  1.00  0.00           H   
ATOM    109  HA  GLN     7       0.166  -2.243   3.483  1.00  0.00           H   
ATOM    110 1HB  GLN     7      -2.093  -3.364   2.119  1.00  0.00           H   
ATOM    111 2HB  GLN     7      -0.704  -4.141   2.290  1.00  0.00           H   
ATOM    112 1HG  GLN     7      -0.950  -4.190   4.614  1.00  0.00           H   
ATOM    113 2HG  GLN     7      -2.237  -3.243   4.538  1.00  0.00           H   
ATOM    114 1HE2 GLN     7      -2.829  -5.299   6.129  1.00  0.00           H   
ATOM    115 2HE2 GLN     7      -3.706  -6.430   5.252  1.00  0.00           H    
HETATM  116  N   AIB     8      -0.734  -1.193   0.564  1.00  0.00           N   
HETATM  117  CA  AIB     8      -0.215  -0.718  -0.719  1.00  0.00           C   
HETATM  118  C   AIB     8       1.005   0.177  -0.425  1.00  0.00           C   
HETATM  119  O   AIB     8       2.051   0.054  -1.062  1.00  0.00           O   
HETATM  120  CB1 AIB     8      -1.305   0.155  -1.388  1.00  0.00           C   
HETATM  121  CB2 AIB     8       0.160  -1.883  -1.623  1.00  0.00           C   
HETATM  122  H   AIB     8      -1.443  -1.189   0.649  1.00  0.00           H    
HETATM  123 1HB1 AIB     8      -2.093  -0.396  -1.579  1.00  0.00           H   
HETATM  124 2HB1 AIB     8      -0.957   0.528  -2.225  1.00  0.00           H   
HETATM  125 3HB1 AIB     8      -1.555   0.885  -0.784  1.00  0.00           H   
HETATM  126 1HB2 AIB     8      -0.633  -2.434  -1.793  1.00  0.00           H   
HETATM  127 2HB2 AIB     8       0.848  -2.427  -1.186  1.00  0.00           H   
HETATM  128 3HB2 AIB     8       0.507  -1.539  -2.473  1.00  0.00           H   
HETATM  129  N   AIB     9       0.838   1.112   0.521  1.00  0.00           N   
HETATM  130  CA  AIB     9       1.861   2.120   0.839  1.00  0.00           C   
HETATM  131  C   AIB     9       3.176   1.406   1.210  1.00  0.00           C   
HETATM  132  O   AIB     9       4.253   1.727   0.700  1.00  0.00           O   
HETATM  133  CB1 AIB     9       1.358   2.919   2.042  1.00  0.00           C   
HETATM  134  CB2 AIB     9       2.079   3.053  -0.347  1.00  0.00           C   
HETATM  135  H   AIB     9       0.082   1.137   0.877  1.00  0.00           H    
HETATM  136 1HB1 AIB     9       0.521   3.371   1.807  1.00  0.00           H   
HETATM  137 2HB1 AIB     9       2.030   3.586   2.295  1.00  0.00           H   
HETATM  138 3HB1 AIB     9       1.201   2.311   2.795  1.00  0.00           H   
HETATM  139 1HB2 AIB     9       1.236   3.503  -0.568  1.00  0.00           H   
HETATM  140 2HB2 AIB     9       2.384   2.534  -1.120  1.00  0.00           H   
HETATM  141 3HB2 AIB     9       2.756   3.723  -0.116  1.00  0.00           H   
HETATM  142  N   AIB    10       3.096   0.454   2.149  1.00  0.00           N   
HETATM  143  CA  AIB    10       4.275  -0.275   2.642  1.00  0.00           C   
HETATM  144  C   AIB    10       5.029  -0.866   1.434  1.00  0.00           C   
HETATM  145  O   AIB    10       6.257  -0.859   1.380  1.00  0.00           O   
HETATM  146  CB1 AIB    10       3.791  -1.428   3.522  1.00  0.00           C   
HETATM  147  CB2 AIB    10       5.185   0.662   3.450  1.00  0.00           C   
HETATM  148  H   AIB    10       2.438   0.280   2.344  1.00  0.00           H    
HETATM  149 1HB1 AIB    10       3.211  -2.018   2.997  1.00  0.00           H   
HETATM  150 2HB1 AIB    10       3.289  -1.069   4.284  1.00  0.00           H   
HETATM  151 3HB1 AIB    10       4.563  -1.935   3.849  1.00  0.00           H   
HETATM  152 1HB2 AIB    10       4.687   1.024   4.213  1.00  0.00           H   
HETATM  153 2HB2 AIB    10       5.486   1.399   2.878  1.00  0.00           H   
HETATM  154 3HB2 AIB    10       5.963   0.162   3.775  1.00  0.00           H   
ATOM    155  N   GLN    11       4.298  -1.471   0.508  1.00  0.00           N   
ATOM    156  CA  GLN    11       4.895  -2.237  -0.552  1.00  0.00           C   
ATOM    157  C   GLN    11       5.388  -1.380  -1.727  1.00  0.00           C   
ATOM    158  O   GLN    11       6.358  -1.743  -2.393  1.00  0.00           O   
ATOM    159  CB  GLN    11       3.940  -3.334  -1.045  1.00  0.00           C   
ATOM    160  CG  GLN    11       3.577  -4.295   0.097  1.00  0.00           C   
ATOM    161  CD  GLN    11       2.709  -5.456  -0.335  1.00  0.00           H   
ATOM    162  OE1 GLN    11       1.570  -5.604   0.113  1.00  0.00           H   
ATOM    163  NE2 GLN    11       3.259  -6.301  -1.200  1.00  0.00           H   
ATOM    164  H   GLN    11       3.633  -1.445   0.556  1.00  0.00           H   
ATOM    165  HA  GLN    11       5.696  -2.696  -0.167  1.00  0.00           H   
ATOM    166 1HB  GLN    11       4.370  -3.840  -1.779  1.00  0.00           H   
ATOM    167 2HB  GLN    11       3.115  -2.918  -1.401  1.00  0.00           H   
ATOM    168 1HG  GLN    11       4.412  -4.651   0.491  1.00  0.00           H    
ATOM    169 2HG  GLN    11       3.103  -3.788   0.803  1.00  0.00           H    
ATOM    170 1HE2 GLN    11       4.290  -6.199  -1.430  1.00  0.00           H    
ATOM    171 2HE2 GLN    11       2.875  -6.957  -1.456  1.00  0.00           H     
ATOM    172  N   LEU    12       4.712  -0.253  -1.979  1.00  0.00           N   
ATOM    173  CA  LEU    12       4.986   0.613  -3.116  1.00  0.00           C   
ATOM    174  C   LEU    12       5.945   1.762  -2.791  1.00  0.00           C   
ATOM    175  O   LEU    12       6.244   2.551  -3.701  1.00  0.00           O   
ATOM    176  CB  LEU    12       3.703   1.222  -3.672  1.00  0.00           C   
ATOM    177  CG  LEU    12       2.719   0.234  -4.304  1.00  0.00           C   
ATOM    178  CD1 LEU    12       3.265  -0.316  -5.583  1.00  0.00           C   
ATOM    179  CD2 LEU    12       1.369   0.950  -4.522  1.00  0.00           C   
ATOM    180  H   LEU    12       4.050  -0.036  -1.547  1.00  0.00           H    
ATOM    181  HA  LEU    12       5.402   0.056  -3.835  1.00  0.00           H   
ATOM    182 1HB  LEU    12       3.949   1.897  -4.354  1.00  0.00           H   
ATOM    183 2HB  LEU    12       3.240   1.697  -2.938  1.00  0.00           H   
ATOM    184  HG  LEU    12       2.577  -0.524  -3.667  1.00  0.00           H   
ATOM    185 1HD1 LEU    12       2.619  -0.943  -5.972  1.00  0.00           H   
ATOM    186 2HD1 LEU    12       4.108  -0.784  -5.404  1.00  0.00           H   
ATOM    187 3HD1 LEU    12       3.426   0.418  -6.212  1.00  0.00           H   
ATOM    188 1HD2 LEU    12       0.732   0.327  -4.930  1.00  0.00           H   
ATOM    189 2HD2 LEU    12       1.500   1.719  -5.115  1.00  0.00           H   
ATOM    190 3HD2 LEU    12       1.020   1.257  -3.659  1.00  0.00           H   
HETATM  191  N   AIB    13       6.414   1.855  -1.556  1.00  0.00           N   
HETATM  192  CA  AIB    13       7.043   3.073  -0.989  1.00  0.00           C   
HETATM  193  C   AIB    13       8.241   3.594  -1.798  1.00  0.00           C   
HETATM  194  O   AIB    13       8.595   4.758  -1.652  1.00  0.00           O   
HETATM  195  CB1 AIB    13       7.583   2.678   0.380  1.00  0.00           C   
HETATM  196  CB2 AIB    13       5.999   4.174  -0.869  1.00  0.00           C   
HETATM  197  H   AIB    13       6.031   1.391  -0.987  1.00  0.00           H    
HETATM  198 1HB1 AIB    13       6.851   2.332   0.932  1.00  0.00           H   
HETATM  199 2HB1 AIB    13       7.978   3.463   0.814  1.00  0.00           H   
HETATM  200 3HB1 AIB    13       8.268   1.985   0.273  1.00  0.00           H   
HETATM  201 1HB2 AIB    13       5.234   3.844  -0.354  1.00  0.00           H   
HETATM  202 2HB2 AIB    13       5.701   4.440  -1.764  1.00  0.00           H   
HETATM  203 3HB2 AIB    13       6.391   4.947  -0.412  1.00  0.00           H   
ATOM    204  N   GLN    14       8.911   2.733  -2.591  1.00  0.00           N   
ATOM    205  CA  GLN    14       9.993   3.207  -3.448  1.00  0.00           C   
ATOM    206  C   GLN    14       9.903   2.655  -4.873  1.00  0.00           C   
ATOM    207  O   GLN    14      10.903   2.657  -5.592  1.00  0.00           O   
ATOM    208  CB  GLN    14      11.352   3.021  -2.820  1.00  0.00           C   
ATOM    209  CG  GLN    14      11.604   1.586  -2.343  1.00  0.00           C   
ATOM    210  CD  GLN    14      13.056   1.342  -1.972  1.00  0.00           H   
ATOM    211  OE1 GLN    14      13.984   1.727  -2.687  1.00  0.00           H   
ATOM    212  NE2 GLN    14      13.280   0.668  -0.851  1.00  0.00           H   
ATOM    213  H   GLN    14       8.651   1.763  -2.685  1.00  0.00           H    
ATOM    214  HA  GLN    14       9.863   4.195  -3.530  1.00  0.00           H   
ATOM    215 1HB  GLN    14      11.437   3.635  -2.048  1.00  0.00           H   
ATOM    216 2HB  GLN    14      12.048   3.267  -3.479  1.00  0.00           H   
ATOM    217 1HG  GLN    14      11.033   1.401  -1.555  1.00  0.00           H   
ATOM    218 2HG  GLN    14      11.343   0.956  -3.061  1.00  0.00           H   
ATOM    219 1HE2 GLN    14      14.171   0.595  -0.565  1.00  0.00           H   
ATOM    220 2HE2 GLN    14      12.565   0.305  -0.433  1.00  0.00           H   
ATOM    221  N   LEU    15       8.713   2.248  -5.305  1.00  0.00           N   
ATOM    222  CA  LEU    15       8.448   1.769  -6.655  1.00  0.00           C   
ATOM    223  C   LEU    15       7.254   2.531  -7.256  1.00  0.00           C   
ATOM    224  O   LEU    15       7.173   2.312  -8.692  1.00  0.00           O   
ATOM    225  CB  LEU    15       8.176   0.275  -6.656  1.00  0.00           C   
ATOM    226  CG  LEU    15       9.389  -0.615  -6.412  1.00  0.00           C   
ATOM    227  CD1 LEU    15       8.890  -2.068  -6.145  1.00  0.00           C   
ATOM    228  CD2 LEU    15      10.391  -0.504  -7.590  1.00  0.00           C   
ATOM    229  H   LEU    15       8.140   2.315  -4.737  1.00  0.00           H    
ATOM    230  HA  LEU    15       9.255   1.945  -7.219  1.00  0.00           H   
ATOM    231  HN  LEU    15       6.885   1.537  -8.841  1.00  0.00           H   
ATOM    233 1HB  LEU    15       7.781   0.030  -7.530  1.00  0.00           H   
ATOM    233 2HB  LEU    15       7.500   0.080  -5.959  1.00  0.00           H   
ATOM    234 1HC  LEU    15       6.416   2.225  -6.827  1.00  0.00           H   
ATOM    235 2HC  LEU    15       7.356   3.499  -7.075  1.00  0.00           H   
ATOM    236  HG  LEU    15       9.848  -0.290  -5.585  1.00  0.00           H   
ATOM    237 1HD1 LEU    15       8.274  -2.067  -5.383  1.00  0.00           H   
ATOM    238 2HD1 LEU    15       9.657  -2.645  -5.944  1.00  0.00           H   
ATOM    239 3HD1 LEU    15       8.427  -2.406  -6.940  1.00  0.00           H   
ATOM    240 1HD2 LEU    15      11.165  -1.079  -7.416  1.00  0.00           H   
ATOM    241 2HD2 LEU    15      10.688   0.425  -7.680  1.00  0.00           H   
ATOM    242 3HD2 LEU    15       9.953  -0.789  -8.419  1.00  0.00           H   
TER     241
HETATM  243  O20 WAT     2       8.639  -0.255  -2.873  1.00  0.00           O       
HETATM  244  H108WAT     2       9.124  -0.695  -3.117  1.00  0.00           H   
HETATM  245  H107WAT     2       7.899  -0.864  -2.899  1.00  0.00           H   
END                                                                             
