HEADER  data-set: Moieties
REMARK  MOPAC 2012, Version: 15.342W Date: Dec 08 2015 11:52
ATOM      1  N   ASP B  10       0.500   0.000   0.000  1.00  0.00      PROT N 
ATOM      2  CA  ASP B  10       1.463   0.000   0.000  1.00  0.00      PROT C 
ATOM      3  C   ASP B  10       2.060   1.424   0.000  1.00  0.00      PROT C 
ATOM      4  O   ASP B  10       3.252   1.588   0.204  1.00  0.00      PROT O 
ATOM      5  CB  ASP B  10       2.024  -0.796  -1.178  1.00  0.00      PROT C 
ATOM      6  CG  ASP B  10       2.445  -2.159  -0.731  1.00  0.00      PROT C 
ATOM      7  OD1 ASP B  10       2.596  -2.545   0.408  1.00  0.00      PROT O 
ATOM      8  OD2 ASP B  10       2.680  -2.960  -1.781  1.00  0.00      PROT O 
ATOM      9  N   GLU B  11       1.196   2.476  -0.117  1.00  0.00      PROT N 
ATOM     10  CA  GLU B  11       1.685   3.846  -0.126  1.00  0.00      PROT C 
ATOM     11  C   GLU B  11       1.305   4.562   1.180  1.00  0.00      PROT C 
ATOM     12  O   GLU B  11       2.023   5.474   1.579  1.00  0.00      PROT O 
ATOM     13  CB  GLU B  11       1.191   4.643  -1.345  1.00  0.00      PROT C 
ATOM     14  CG  GLU B  11      -0.311   4.883  -1.438  1.00  0.00      PROT C 
ATOM     15  CD  GLU B  11      -1.077   3.711  -1.969  1.00  0.00      PROT C 
ATOM     16  OE1 GLU B  11      -2.311   4.087  -2.347  1.00  0.00      PROT O 
ATOM     17  OE2 GLU B  11      -0.739   2.552  -2.065  1.00  0.00      PROT O 
ATOM     18  N   MET B  12       0.204   4.192   1.892  1.00  0.00      PROT N 
ATOM     19  CA  MET B  12      -0.185   4.949   3.083  1.00  0.00      PROT C 
ATOM     20  C   MET B  12      -0.682   3.980   4.167  1.00  0.00      PROT C 
ATOM     21  O   MET B  12      -1.405   3.032   3.928  1.00  0.00      PROT O 
ATOM     22  CB  MET B  12      -1.370   5.891   2.774  1.00  0.00      PROT C 
ATOM     23  CG  MET B  12      -0.895   7.217   2.203  1.00  0.00      PROT C 
ATOM     24  SD  MET B  12      -0.260   8.315   3.527  1.00  0.00      PROT S 
ATOM     25  CE  MET B  12      -1.478   9.651   3.565  1.00  0.00      PROT C 
ATOM     26  N   ARG B  13      -0.353   4.328   5.452  1.00  0.00      PROT N 
ATOM     27  CA  ARG B  13      -0.806   3.509   6.575  1.00  0.00      PROT C 
ATOM     28  C   ARG B  13      -1.660   4.437   7.462  1.00  0.00      PROT C 
ATOM     29  O   ARG B  13      -1.141   5.351   8.096  1.00  0.00      PROT O 
ATOM     30  CB  ARG B  13       0.389   3.000   7.396  1.00  0.00      PROT C 
ATOM     31  CG  ARG B  13      -0.102   2.072   8.505  1.00  0.00      PROT C 
ATOM     32  CD  ARG B  13       1.057   1.464   9.311  1.00  0.00      PROT C 
ATOM     33  NE  ARG B  13       2.121   2.399   9.710  1.00  0.00      PROT N 
ATOM     34  CZ  ARG B  13       1.820   3.518  10.514  1.00  0.00      PROT C 
ATOM     35  NH1 ARG B  13       0.689   3.444  11.348  1.00  0.00      PROT N 
ATOM     36  NH2 ARG B  13       2.723   4.460  10.562  1.00  0.00      PROT N 
ATOM     37  N   PRO B  14      -3.001   4.253   7.569  1.00  0.00      PROT N 
ATOM     38  CA  PRO B  14      -3.833   5.273   8.221  1.00  0.00      PROT C 
ATOM     39  C   PRO B  14      -3.879   5.126   9.752  1.00  0.00      PROT C 
ATOM     40  O   PRO B  14      -3.704   4.084  10.356  1.00  0.00      PROT O 
ATOM     41  CD  PRO B  14      -3.806   3.302   6.779  1.00  0.00      PROT C 
ATOM     42  CB  PRO B  14      -5.260   5.068   7.672  1.00  0.00      PROT C 
ATOM     43  CG  PRO B  14      -5.275   3.658   7.069  1.00  0.00      PROT C 
ATOM     44  N   CYS B  15      -4.259   6.280  10.389  1.00  0.00      PROT N 
ATOM     45  CA  CYS B  15      -4.486   6.339  11.836  1.00  0.00      PROT C 
ATOM     46  C   CYS B  15      -5.496   7.483  12.057  1.00  0.00      PROT C 
ATOM     47  O   CYS B  15      -5.481   8.496  11.374  1.00  0.00      PROT O 
ATOM     48  CB  CYS B  15      -3.180   6.665  12.569  1.00  0.00      PROT C 
ATOM     49  SG  CYS B  15      -3.419   6.896  14.367  1.00  0.00      PROT S 
ATOM     50  N   TRP B  16      -6.448   7.289  13.018  1.00  0.00      PROT N 
ATOM     51  CA  TRP B  16      -7.409   8.351  13.313  1.00  0.00      PROT C 
ATOM     52  C   TRP B  16      -6.811   9.202  14.457  1.00  0.00      PROT C 
ATOM     53  O   TRP B  16      -6.653   8.760  15.586  1.00  0.00      PROT O 
ATOM     54  CB  TRP B  16      -8.749   7.742  13.774  1.00  0.00      PROT C 
ATOM     55  CG  TRP B  16      -9.665   7.516  12.638  1.00  0.00      PROT C 
ATOM     56  CD1 TRP B  16     -10.089   6.307  12.106  1.00  0.00      PROT C 
ATOM     57  NE1 TRP B  16     -11.015   6.537  11.082  1.00  0.00      PROT N 
ATOM     58  CD2 TRP B  16     -10.351   8.558  11.922  1.00  0.00      PROT C 
ATOM     59  CE2 TRP B  16     -11.207   7.912  10.972  1.00  0.00      PROT C 
ATOM     60  CE3 TRP B  16     -10.335   9.953  12.002  1.00  0.00      PROT C 
ATOM     61  CZ2 TRP B  16     -12.061   8.645  10.137  1.00  0.00      PROT C 
ATOM     62  CZ3 TRP B  16     -11.183  10.670  11.181  1.00  0.00      PROT C 
ATOM     63  CH2 TRP B  16     -12.044  10.020  10.271  1.00  0.00      PROT C 
TER      64      TRP B  16
ATOM     65  N   PHE B  20      -5.651  21.731  21.991  1.00  0.00      PROT N 
ATOM     66  CA  PHE B  20      -4.960  22.587  22.945  1.00  0.00      PROT C 
ATOM     67  C   PHE B  20      -5.963  23.514  23.649  1.00  0.00      PROT C 
ATOM     68  O   PHE B  20      -6.982  23.934  23.136  1.00  0.00      PROT O 
ATOM     69  CB  PHE B  20      -3.946  23.497  22.215  1.00  0.00      PROT C 
ATOM     70  CG  PHE B  20      -2.680  22.746  21.947  1.00  0.00      PROT C 
ATOM     71  CD1 PHE B  20      -2.554  21.959  20.802  1.00  0.00      PROT C 
ATOM     72  CD2 PHE B  20      -1.621  22.835  22.853  1.00  0.00      PROT C 
ATOM     73  CE1 PHE B  20      -1.355  21.299  20.544  1.00  0.00      PROT C 
ATOM     74  CE2 PHE B  20      -0.430  22.161  22.598  1.00  0.00      PROT C 
ATOM     75  CZ  PHE B  20      -0.293  21.401  21.439  1.00  0.00      PROT C 
ATOM     76  N   GLN B  21      -5.633  23.854  24.946  1.00  0.00      PROT N 
ATOM     77  CA  GLN B  21      -6.337  24.966  25.578  1.00  0.00      PROT C 
ATOM     78  C   GLN B  21      -5.758  26.266  24.988  1.00  0.00      PROT C 
ATOM     79  O   GLN B  21      -4.617  26.326  24.556  1.00  0.00      PROT O 
ATOM     80  CB  GLN B  21      -6.115  24.960  27.103  1.00  0.00      PROT C 
ATOM     81  CG  GLN B  21      -7.420  25.149  27.873  1.00  0.00      PROT C 
ATOM     82  CD  GLN B  21      -7.964  26.543  27.698  1.00  0.00      PROT C 
ATOM     83  OE1 GLN B  21      -8.697  26.851  26.753  1.00  0.00      PROT O 
ATOM     84  NE2 GLN B  21      -7.593  27.507  28.581  1.00  0.00      PROT N 
ATOM     85  N   LEU B  22      -6.579  27.361  24.950  1.00  0.00      PROT N 
ATOM     86  CA  LEU B  22      -6.198  28.538  24.175  1.00  0.00      PROT C 
ATOM     87  C   LEU B  22      -5.105  29.370  24.859  1.00  0.00      PROT C 
ATOM     88  O   LEU B  22      -4.466  30.185  24.211  1.00  0.00      PROT O 
ATOM     89  CB  LEU B  22      -7.398  29.458  23.920  1.00  0.00      PROT C 
ATOM     90  CG  LEU B  22      -8.550  28.763  23.164  1.00  0.00      PROT C 
ATOM     91  CD1 LEU B  22      -9.527  29.839  22.680  1.00  0.00      PROT C 
ATOM     92  CD2 LEU B  22      -8.038  27.926  21.992  1.00  0.00      PROT C 
ATOM     93  N   ASP B  23      -4.883  29.222  26.209  1.00  0.00      PROT N 
ATOM     94  CA  ASP B  23      -3.703  29.819  26.837  1.00  0.00      PROT C 
ATOM     95  C   ASP B  23      -2.499  28.845  26.856  1.00  0.00      PROT C 
ATOM     96  O   ASP B  23      -1.483  29.133  27.478  1.00  0.00      PROT O 
ATOM     97  CB  ASP B  23      -4.021  30.222  28.282  1.00  0.00      PROT C 
ATOM     98  CG  ASP B  23      -4.271  29.032  29.142  1.00  0.00      PROT C 
ATOM     99  OD1 ASP B  23      -4.891  28.033  28.806  1.00  0.00      PROT O 
ATOM    100  OD2 ASP B  23      -3.710  29.117  30.349  1.00  0.00      PROT O 
ATOM    101  OXT TRP B  16      -6.578  10.192  14.293  1.00  0.00      PROT O 
TER     102      TRP B  16
HETATM  103  S   SO4 B  30       2.137  12.534  23.504  1.00  0.00      PROT S 
HETATM  104  P   PO4 B  31       0.402  13.868  18.901  1.00  0.00      PROT P 
HETATM  105  O   HOH B  32       7.271  17.153  31.388  1.00  0.00      PROT O 
HETATM  106  O1  SO4 B  30       2.043  10.996  24.333  1.00  0.00      PROT O 
HETATM  107  O2  SO4 B  30       2.990  13.218  24.870  1.00  0.00      PROT O 
HETATM  108  O3  SO4 B  30       3.504  12.889  22.472  1.00  0.00      PROT O 
HETATM  109  O4  SO4 B  30       1.284  11.849  22.138  1.00  0.00      PROT O 
HETATM  110  O1  PO4 B  31       0.237  12.244  19.636  1.00  0.00      PROT O 
HETATM  111  O2  PO4 B  31       1.264  14.441  20.361  1.00  0.00      PROT O 
HETATM  112  O3  PO4 B  31      -0.461  13.294  17.441  1.00  0.00      PROT O 
HETATM  113  O4  PO4 B  31      -0.867  15.103  19.165  1.00  0.00      PROT O 
ATOM    114 1H   ASP B  10      -0.329  -0.418   0.859  1.00  0.00      PROT H 
ATOM    115 2H   ASP B  10      -0.329   0.953  -0.067  1.00  0.00      PROT H 
ATOM    116  HA  ASP B  10       1.705  -0.500   0.938  1.00  0.00      PROT H 
ATOM    117 1HB  ASP B  10       2.889  -0.273  -1.585  1.00  0.00      PROT H 
ATOM    118 2HB  ASP B  10       1.255  -0.895  -1.944  1.00  0.00      PROT H 
ATOM    119  HD2 ASP B  10       2.978  -3.861  -1.464  1.00  0.00      PROT H 
ATOM    120  H   GLU B  11       0.204   2.308  -0.198  1.00  0.00      PROT H 
ATOM    121  HA  GLU B  11       2.766   3.734  -0.203  1.00  0.00      PROT H 
ATOM    122 1HB  GLU B  11       1.516   4.084  -2.223  1.00  0.00      PROT H 
ATOM    123 2HB  GLU B  11       1.703   5.604  -1.306  1.00  0.00      PROT H 
ATOM    124 1HG  GLU B  11      -0.468   5.738  -2.096  1.00  0.00      PROT H 
ATOM    125 2HG  GLU B  11      -0.670   5.116  -0.435  1.00  0.00      PROT H 
ATOM    126  HE1 GLU B  11      -2.822   3.296  -2.683  1.00  0.00      PROT H 
ATOM    127  H   MET B  12      -0.344   3.397   1.597  1.00  0.00      PROT H 
ATOM    128  HA  MET B  12       0.713   5.494   3.374  1.00  0.00      PROT H 
ATOM    129 1HB  MET B  12      -1.917   6.078   3.698  1.00  0.00      PROT H 
ATOM    130 2HB  MET B  12      -2.022   5.405   2.048  1.00  0.00      PROT H 
ATOM    131 1HG  MET B  12      -0.095   7.029   1.486  1.00  0.00      PROT H 
ATOM    132 2HG  MET B  12      -1.731   7.709   1.706  1.00  0.00      PROT H 
ATOM    133 1HE  MET B  12      -1.198  10.376   4.329  1.00  0.00      PROT H 
ATOM    134 2HE  MET B  12      -1.510  10.142   2.592  1.00  0.00      PROT H 
ATOM    135 3HE  MET B  12      -2.461   9.240   3.796  1.00  0.00      PROT H 
ATOM    136  H   ARG B  13       0.204   5.153   5.624  1.00  0.00      PROT H 
ATOM    137  HA  ARG B  13      -1.353   2.656   6.173  1.00  0.00      PROT H 
ATOM    138 1HB  ARG B  13       0.909   3.846   7.846  1.00  0.00      PROT H 
ATOM    139 2HB  ARG B  13       1.069   2.448   6.747  1.00  0.00      PROT H 
ATOM    140 1HG  ARG B  13      -0.734   2.640   9.188  1.00  0.00      PROT H 
ATOM    141 2HG  ARG B  13      -0.673   1.258   8.059  1.00  0.00      PROT H 
ATOM    142 1HD  ARG B  13       0.662   1.035  10.232  1.00  0.00      PROT H 
ATOM    143 2HD  ARG B  13       1.536   0.688   8.714  1.00  0.00      PROT H 
ATOM    144  HE  ARG B  13       3.110   2.140   9.332  1.00  0.00      PROT H 
ATOM    145 1HH1 ARG B  13       0.528   4.161  12.055  1.00  0.00      PROT H 
ATOM    146 2HH1 ARG B  13       0.029   2.672  11.246  1.00  0.00      PROT H 
ATOM    147  HH2 ARG B  13       2.636   5.215  11.242  1.00  0.00      PROT H 
ATOM    148  HA  PRO B  14      -3.382   6.238   7.991  1.00  0.00      PROT H 
ATOM    149 1HD  PRO B  14      -3.623   2.272   7.086  1.00  0.00      PROT H 
ATOM    150 2HD  PRO B  14      -3.619   3.410   5.711  1.00  0.00      PROT H 
ATOM    151 1HB  PRO B  14      -5.494   5.790   6.890  1.00  0.00      PROT H 
ATOM    152 2HB  PRO B  14      -6.005   5.123   8.465  1.00  0.00      PROT H 
ATOM    153 1HG  PRO B  14      -5.716   2.969   7.790  1.00  0.00      PROT H 
ATOM    154 2HG  PRO B  14      -5.869   3.669   6.155  1.00  0.00      PROT H 
ATOM    155  H   CYS B  15      -4.393   7.129   9.859  1.00  0.00      PROT H 
ATOM    156  HA  CYS B  15      -4.845   5.366  12.173  1.00  0.00      PROT H 
ATOM    157 1HB  CYS B  15      -2.476   5.845  12.424  1.00  0.00      PROT H 
ATOM    158 2HB  CYS B  15      -2.765   7.587  12.162  1.00  0.00      PROT H 
ATOM    159  HG  CYS B  15      -2.645   7.111  14.946  1.00  0.00      PROT H 
ATOM    160  H   TRP B  16      -6.486   6.415  13.522  1.00  0.00      PROT H 
ATOM    161  HA  TRP B  16      -7.563   8.923  12.399  1.00  0.00      PROT H 
ATOM    162 1HB  TRP B  16      -9.219   8.429  14.478  1.00  0.00      PROT H 
ATOM    163 2HB  TRP B  16      -8.548   6.789  14.263  1.00  0.00      PROT H 
ATOM    164  HD1 TRP B  16      -9.696   5.371  12.501  1.00  0.00      PROT H 
ATOM    165  HE1 TRP B  16     -11.514   5.906  10.470  1.00  0.00      PROT H 
ATOM    166  HE3 TRP B  16      -9.674  10.477  12.693  1.00  0.00      PROT H 
ATOM    167  HZ2 TRP B  16     -12.720   8.177   9.406  1.00  0.00      PROT H 
ATOM    168  HZ3 TRP B  16     -11.195  11.759  11.228  1.00  0.00      PROT H 
ATOM    169  HH2 TRP B  16     -12.709  10.635   9.665  1.00  0.00      PROT H 
ATOM    170 1H   PHE B  20      -5.472  20.765  22.226  1.00  0.00      PROT H 
ATOM    171 2H   PHE B  20      -6.642  21.919  22.039  1.00  0.00      PROT H 
ATOM    172  HA  PHE B  20      -4.479  21.893  23.635  1.00  0.00      PROT H 
ATOM    173 1HB  PHE B  20      -3.721  24.361  22.840  1.00  0.00      PROT H 
ATOM    174 2HB  PHE B  20      -4.372  23.825  21.267  1.00  0.00      PROT H 
ATOM    175  HD1 PHE B  20      -3.391  21.860  20.109  1.00  0.00      PROT H 
ATOM    176  HD2 PHE B  20      -1.727  23.431  23.759  1.00  0.00      PROT H 
ATOM    177  HE1 PHE B  20      -1.250  20.702  19.639  1.00  0.00      PROT H 
ATOM    178  HE2 PHE B  20       0.396  22.228  23.306  1.00  0.00      PROT H 
ATOM    179  HZ  PHE B  20       0.645  20.886  21.232  1.00  0.00      PROT H 
ATOM    180  H   GLN B  21      -4.919  23.336  25.438  1.00  0.00      PROT H 
ATOM    181  HA  GLN B  21      -7.398  24.839  25.363  1.00  0.00      PROT H 
ATOM    182 1HB  GLN B  21      -5.433  25.773  27.355  1.00  0.00      PROT H 
ATOM    183 2HB  GLN B  21      -5.673  24.004  27.383  1.00  0.00      PROT H 
ATOM    184 1HG  GLN B  21      -7.232  24.972  28.932  1.00  0.00      PROT H 
ATOM    185 2HG  GLN B  21      -8.154  24.433  27.501  1.00  0.00      PROT H 
ATOM    186 1HE2 GLN B  21      -7.125  28.249  28.080  1.00  0.00      PROT H 
ATOM    187 2HE2 GLN B  21      -8.417  27.867  29.040  1.00  0.00      PROT H 
ATOM    188  H   LEU B  22      -7.451  27.356  25.458  1.00  0.00      PROT H 
ATOM    189  HA  LEU B  22      -5.824  28.097  23.251  1.00  0.00      PROT H 
ATOM    190 1HB  LEU B  22      -7.789  29.804  24.877  1.00  0.00      PROT H 
ATOM    191 2HB  LEU B  22      -7.073  30.309  23.322  1.00  0.00      PROT H 
ATOM    192  HG  LEU B  22      -9.060  28.069  23.832  1.00  0.00      PROT H 
ATOM    193 1HD1 LEU B  22      -9.877  30.421  23.532  1.00  0.00      PROT H 
ATOM    194 2HD1 LEU B  22      -9.022  30.497  21.973  1.00  0.00      PROT H 
ATOM    195 3HD1 LEU B  22     -10.377  29.364  22.190  1.00  0.00      PROT H 
ATOM    196 1HD2 LEU B  22      -7.346  27.169  22.361  1.00  0.00      PROT H 
ATOM    197 2HD2 LEU B  22      -8.879  27.439  21.498  1.00  0.00      PROT H 
ATOM    198 3HD2 LEU B  22      -7.524  28.572  21.281  1.00  0.00      PROT H 
ATOM    199  H   ASP B  23      -5.537  28.698  26.774  1.00  0.00      PROT H 
ATOM    200  HA  ASP B  23      -3.484  30.688  26.217  1.00  0.00      PROT H 
ATOM    201  HT  ASP B  23      -2.554  27.901  26.314  1.00  0.00      PROT H 
ATOM    202 1HB  ASP B  23      -4.911  30.851  28.280  1.00  0.00      PROT H 
ATOM    203 2HB  ASP B  23      -3.174  30.778  28.683  1.00  0.00      PROT H 
ATOM    204  HD2 ASP B  23      -3.886  28.279  30.867  1.00  0.00      PROT H 
ATOM    205  HXT TRP B  16      -6.252  10.612  15.140  1.00  0.00      PROT H 
HETATM  206 1H   HOH B  32       8.228  17.153  31.388  1.00  0.00      PROT H 
HETATM  207 2H   HOH B  32       7.033  17.668  32.159  1.00  0.00      PROT H 
HETATM  208  H1  SO4 B  30       1.726   9.953  24.355  1.00  0.00      PROT H 
HETATM  209  H2  SO4 B  30       3.791  13.162  25.607  1.00  0.00      PROT H 
HETATM  210  H1  PO4 B  31      -0.325  11.536  20.245  1.00  0.00      PROT H 
HETATM  211  H2  PO4 B  31       1.333  15.119  21.211  1.00  0.00      PROT H 
HETATM  212  H3  PO4 B  31      -1.302  13.368  16.751  1.00  0.00      PROT H 
END
