# --------------------------------------------------------------------------
#
#  Example CIF for a B type DNA structure with two chemically identical 
#  strands in the asymmetric unit.   In this example, one of the standard
#  nucleotides has been modified.  This example is compliant with the 
#  Macromolecular CIF Dictionary  (cif_mm.dic) version 0.9.01.
#
#               Prepared by: Anke Gelbin, John Westbrook and Helen Berman
#                            Nucleic Acid Database Project 
#                            Rutgers University
#                            e-mail: ndbadmin@ndbserver.rutgers.edu
#                            www:    http://ndbserver.rutgers.edu 
#
#---------------------------------------------------------------------------

data_BDLB13

###############
## ENTRY ##
###############

_entry.id              BDLB13

###############
## ATOM_SITE ##
###############                        
loop_
_atom_site.id
_atom_site.label_atom_id                  
_atom_site.label_comp_id                  
_atom_site.label_asym_id                  
_atom_site.auth_seq_id                   
_atom_site.cartn_x                        
_atom_site.cartn_y                        
_atom_site.cartn_z                        
_atom_site.occupancy                      
_atom_site.B_iso_or_equiv                 
_atom_site.label_entity_id
_atom_site.label_seq_id
   1  O5*   C A   1      19.172  33.767  25.153  1.00  8.82  1 1
   2  C5*   C A   1      20.547  33.724  24.631  1.00  8.64  1 1
   3  C4*   C A   1      20.798  32.272  24.362  1.00  8.98  1 1
   4  O4*   C A   1      19.761  31.476  25.121  1.00  8.98  1 1
   5  C3*   C A   1      20.738  31.734  22.953  1.00  9.18  1 1
   6  O3*   C A   1      21.677  30.658  22.836  1.00 10.15  1  1  
   7  C2*   C A   1      19.363  31.069  22.881  1.00  8.71  1  1  
   8  C1*   C A   1      19.411  30.371  24.287  1.00  7.36  1  1  
   9  N1    C A   1      18.155  29.739  24.687  1.00  7.35  1  1  
  10  C2    C A   1      18.279  28.556  25.358  1.00  7.09  1  1  
  11  O2    C A   1      19.361  28.029  25.638  1.00  7.84  1  1  
  12  N3    C A   1      17.145  27.907  25.724  1.00  6.96  1  1  
  13  C4    C A   1      15.859  28.356  25.424  1.00  7.09  1  1  
  14  N4    C A   1      14.795  27.592  25.863  1.00  7.07  1  1  
  15  C5    C A   1      15.732  29.575  24.735  1.00  6.94  1  1  
  16  C6    C A   1      16.864  30.190  24.423  1.00  7.26  1  1  
  17  P     G A   2      22.817  30.767  21.732  1.00 11.94  1  2  
  18  O1P   G A   2      22.130  30.856  20.395  1.00 11.61  1  2  
  19  O2P   G A   2      23.706  31.808  22.118  1.00 11.96  1  2  
  20  O5*   G A   2      23.869  29.560  22.015  1.00 10.03  1  2  
  21  C5*   G A   2      23.438  28.742  23.089  1.00  8.38  1  2  
  22  C4*   G A   2      23.693  27.335  22.749  1.00  7.36  1  2  
  23  O4*   G A   2      22.567  26.443  23.022  1.00  6.03  1  2  
  24  C3*   G A   2      23.820  27.141  21.149  1.00  7.10  1  2  
  25  O3*   G A   2      24.421  25.960  20.974  1.00  8.34  1  2  
  26  C2*   G A   2      22.303  27.320  20.864  1.00  5.83  1  2  
  27  C1*   G A   2      21.764  26.302  21.927  1.00  4.05  1  2  
  28  N9    G A   2      20.378  26.388  22.121  1.00  2.83  1  2  
  29  C8    G A   2      19.540  27.297  21.660  1.00  2.37  1  2  
  30  N7    G A   2      18.243  27.017  21.931  1.00  2.32  1  2  
  31  C5    G A   2      18.299  25.821  22.551  1.00  2.00  1  2  
  32  C6    G A   2      17.275  25.013  23.093  1.00  2.00  1  2  
  33  O6    G A   2      16.024  25.318  23.062  1.00  2.00  1  2  
  34  N1    G A   2      17.634  23.850  23.662  1.00  2.00  1  2  
  35  C2    G A   2      18.954  23.554  23.712  1.00  2.34  1  2  
  36  N2    G A   2      19.387  22.483  24.189  1.00  2.26  1  2  
  37  N3    G A   2      20.013  24.235  23.229  1.00  2.21  1  2  
  38  C4    G A   2      19.566  25.377  22.654  1.00  2.00  1  2  
  39  P     C A   3      25.207  25.381  19.739  1.00  8.76  1  3  
  40  O1P   C A   3      24.384  25.813  18.567  1.00  9.71  1  3  
  41  O2P   C A   3      26.558  25.740  19.857  1.00  8.49  1  3  
  42  O5*   C A   3      25.329  23.780  19.733  1.00  7.73  1  3  
  43  C5*   C A   3      25.226  22.991  20.745  1.00  6.27  1  3  
  44  C4*   C A   3      23.995  22.113  20.797  1.00  5.47  1  3  
  45  O4*   C A   3      22.808  22.907  20.755  1.00  4.54  1  3  
  46  C3*   C A   3      23.705  21.155  19.643  1.00  5.80  1  3  
  47  O3*   C A   3      24.510  20.093  19.632  1.00  6.82  1  3  
  48  C2*   C A   3      22.202  20.852  19.774  1.00  4.92  1  3  
  49  C1*   C A   3      21.671  21.957  20.558  1.00  4.25  1  3  
  50  N1    C A   3      20.596  22.847  20.051  1.00  3.60  1  3  
  51  C2    C A   3      19.321  22.456  20.291  1.00  3.88  1  3  
  52  O2    C A   3      19.000  21.431  20.864  1.00  4.27  1  3  
  53  N3    C A   3      18.320  23.308  19.893  1.00  4.17  1  3  
  54  C4    C A   3      18.551  24.524  19.271  1.00  4.20  1  3  
  55  N4    C A   3      17.536  25.326  18.874  1.00  4.94  1  3  
  56  C5    C A   3      19.887  24.883  19.068  1.00  4.08  1  3  
  57  C6    C A   3      20.848  24.030  19.455  1.00  3.70  1  3  
  58  P     G A   4      24.616  19.256  18.294  1.00  8.67  1  4  
  59  O1P   G A   4      24.283  20.038  17.124  1.00  8.27  1  4  
  60  O2P   G A   4      25.929  18.658  18.284  1.00  9.19  1  4  
  61  O5*   G A   4      23.836  17.842  18.568  1.00  8.30  1  4  
  62  C5*   G A   4      22.854  17.910  19.484  1.00  8.61  1  4  
  63  C4*   G A   4      21.774  16.870  19.301  1.00  8.74  1  4  
  64  O4*   G A   4      20.535  17.546  19.131  1.00  8.37  1  4  
  65  C3*   G A   4      21.892  16.047  17.972  1.00  9.65  1  4  
  66  O3*   G A   4      21.012  14.959  18.067  1.00 11.34  1  4  
  67  C2*   G A   4      21.447  17.128  16.997  1.00  8.79  1  4  
  68  C1*   G A   4      20.200  17.629  17.758  1.00  7.80  1  4  
  69  N9    G A   4      19.812  18.932  17.422  1.00  7.68  1  4  
  70  C8    G A   4      20.506  19.912  16.895  1.00  6.93  1  4  
  71  N7    G A   4      19.806  21.021  16.707  1.00  7.05  1  4  
  72  C5    G A   4      18.547  20.694  17.160  1.00  6.89  1  4  
  73  C6    G A   4      17.357  21.433  17.227  1.00  6.99  1  4  
  74  O6    G A   4      17.268  22.639  16.897  1.00  7.16  1  4  
  75  N1    G A   4      16.266  20.848  17.716  1.00  7.55  1  4  
  76  C2    G A   4      16.357  19.577  18.126  1.00  7.59  1  4  
  77  N2    G A   4      15.384  18.969  18.585  1.00  7.41  1  4  
  78  N3    G A   4      17.429  18.774  18.102  1.00  7.50  1  4  
  79  C4    G A   4      18.491  19.430  17.590  1.00  7.25  1  4  
  80  P     A A   5      20.916  13.782  17.053  1.00 11.29  1  5  
  81  O1P   A A   5      21.501  14.378  15.813  1.00 12.53  1  5  
  82  O2P   A A   5      21.493  12.707  17.764  1.00 12.18  1  5  
  83  O5*   A A   5      19.470  13.111  16.726  1.00 11.08  1  5  
  84  C5*   A A   5      18.497  13.521  17.633  1.00  9.70  1  5  
  85  C4*   A A   5      17.183  13.954  17.180  1.00  8.12  1  5  
  86  O4*   A A   5      17.060  15.315  16.911  1.00  7.31  1  5  
  87  C3*   A A   5      16.554  13.250  15.916  1.00  7.95  1  5  
  88  O3*   A A   5      15.355  12.727  16.446  1.00  9.02  1  5  
  89  C2*   A A   5      16.430  14.319  14.904  1.00  6.90  1  5  
  90  C1*   A A   5      16.198  15.593  15.735  1.00  5.00  1  5  
  91  N9    A A   5      16.799  16.715  15.212  1.00  3.87  1  5  
  92  C8    A A   5      18.126  16.816  14.959  1.00  3.89  1  5  
  93  N7    A A   5      18.501  18.029  14.532  1.00  3.67  1  5  
  94  C5    A A   5      17.330  18.700  14.496  1.00  3.50  1  5  
  95  C6    A A   5      17.043  20.025  14.110  1.00  3.69  1  5  
  96  N6    A A   5      17.953  20.901  13.643  1.00  4.35  1  5  
  97  N1    A A   5      15.778  20.441  14.186  1.00  3.58  1  5  
  98  C2    A A   5      14.879  19.548  14.656  1.00  4.14  1  5  
  99  N3    A A   5      15.012  18.306  15.053  1.00  3.61  1  5  
 100  C4    A A   5      16.288  17.958  14.933  1.00  3.22  1  5  
 101  P    +A A   6      14.350  11.964  15.430  1.00  9.39  1  6  
 102  O1P  +A A   6      15.430  11.208  14.769  1.00  9.25  1  6  
 103  O2P  +A A   6      13.391  11.426  16.301  1.00  9.14  1  6  
 104  O5*  +A A   6      13.614  13.190  14.686  1.00  8.26  1  6  
 105  C5*  +A A   6      12.307  13.368  15.156  1.00  8.62  1  6  
 106  C4*  +A A   6      11.634  14.478  14.377  1.00  8.22  1  6  
 107  O4*  +A A   6      12.664  15.378  14.003  1.00  7.78  1  6  
 108  C3*  +A A   6      10.914  14.077  13.063  1.00  8.50  1  6  
 109  O3*  +A A   6       9.553  14.413  13.291  1.00  8.81  1  6  
 110  C2*  +A A   6      11.615  14.848  11.970  1.00  7.58  1  6  
 111  C1*  +A A   6      12.305  15.958  12.713  1.00  6.43  1  6  
 112  N9   +A A   6      13.555  16.470  12.268  1.00  5.70  1  6  
 113  C8   +A A   6      14.733  15.880  12.151  1.00  5.15  1  6  
 114  N7   +A A   6      15.689  16.697  11.722  1.00  5.35  1  6  
 115  C5   +A A   6      15.050  17.891  11.597  1.00  4.62  1  6  
 116  C6   +A A   6      15.528  19.132  11.177  1.00  4.52  1  6  
 117  N6   +A A   6      16.792  19.426  10.824  1.00  4.04  1  6  
 118  N1   +A A   6      14.643  20.133  11.142  1.00  5.26  1  6  
 119  C2   +A A   6      13.344  19.911  11.464  1.00  5.17  1  6  
 120  N3   +A A   6      12.786  18.769  11.858  1.00  5.47  1  6  
 121  C4   +A A   6      13.747  17.795  11.909  1.00  5.17  1  6  
 122  P     T A   7       8.454  14.058  12.246  1.00  9.10  1  7  
 123  O1P   T A   7       9.155  13.097  11.372  1.00  9.81  1  7  
 124  O2P   T A   7       7.212  13.810  12.876  1.00  9.09  1  7  
 125  O5*   T A   7       7.984  15.463  11.562  1.00  8.52  1  7  
 126  C5*   T A   7       8.901  16.437  11.671  1.00  7.01  1  7  
 127  C4*   T A   7       8.774  17.481  10.603  1.00  6.71  1  7  
 128  O4*   T A   7      10.117  17.919  10.266  1.00  6.28  1  7  
 129  C3*   T A   7       8.122  17.001   9.245  1.00  6.79  1  7  
 130  O3*   T A   7       6.981  17.661   9.058  1.00  8.35  1  7  
 131  C2*   T A   7       9.255  17.011   8.264  1.00  5.14  1  7  
 132  C1*   T A   7      10.259  17.923   8.814  1.00  3.63  1  7  
 133  N1    T A   7      11.740  17.741   8.612  1.00  2.11  1  7  
 134  C2    T A   7      12.385  18.908   8.431  1.00  2.00  1  7  
 135  O2    T A   7      11.854  19.996   8.411  1.00  2.00  1  7  
 136  N3    T A   7      13.747  18.848   8.243  1.00  2.00  1  7  
 137  C4    T A   7      14.474  17.683   8.309  1.00  2.00  1  7  
 138  O4    T A   7      15.730  17.777   8.157  1.00  2.19  1  7  
 139  C5    T A   7      13.769  16.508   8.556  1.00  2.00  1  7  
 140  C5M   T A   7      14.470  15.192   8.626  1.00  2.00  1  7  
 141  C6    T A   7      12.443  16.587   8.681  1.00  2.00  1  7  
 142  P     T A   8       6.054  17.990   7.864  1.00  9.73  1  8  
 143  O1P   T A   8       6.317  16.893   6.936  1.00  9.47  1  8  
 144  O2P   T A   8       4.715  18.315   8.340  1.00  8.61  1  8  
 145  O5*   T A   8       6.259  19.478   7.205  1.00  9.06  1  8  
 146  C5*   T A   8       7.638  19.885   7.440  1.00  8.21  1  8  
 147  C4*   T A   8       8.055  20.929   6.498  1.00  7.18  1  8  
 148  O4*   T A   8       9.446  20.969   6.121  1.00  6.82  1  8  
 149  C3*   T A   8       7.299  20.786   5.085  1.00  7.50  1  8  
 150  O3*   T A   8       6.937  22.020   4.789  1.00  8.43  1  8  
 151  C2*   T A   8       8.262  20.022   4.294  1.00  6.46  1  8  
 152  C1*   T A   8       9.683  20.479   4.803  1.00  5.51  1  8  
 153  N1    T A   8      10.726  19.399   4.823  1.00  4.06  1  8  
 154  C2    T A   8      11.992  19.855   4.683  1.00  4.00  1  8  
 155  O2    T A   8      12.359  21.001   4.555  1.00  5.00  1  8  
 156  N3    T A   8      13.008  18.930   4.717  1.00  4.15  1  8  
 157  C4    T A   8      12.809  17.572   4.833  1.00  3.50  1  8  
 158  O4    T A   8      13.863  16.904   4.861  1.00  3.63  1  8  
 159  C5    T A   8      11.494  17.158   4.951  1.00  3.46  1  8  
 160  C5M   T A   8      11.128  15.709   5.118  1.00  3.53  1  8  
 161  C6    T A   8      10.524  18.061   4.918  1.00  3.87  1  8  
 162  P     C A   9       6.514  22.806   3.533  1.00  9.39  1  9  
 163  O1P   C A   9       5.646  21.853   2.822  1.00  8.30  1  9  
 164  O2P   C A   9       5.934  24.005   4.111  1.00  8.91  1  9  
 165  O5*   C A   9       7.684  23.633   2.725  1.00  8.74  1  9  
 166  C5*   C A   9       8.918  23.745   3.384  1.00  9.65  1  9  
 167  C4*   C A   9       9.874  24.678   2.626  1.00 10.06  1  9  
 168  O4*   C A   9      11.145  24.031   2.286  1.00  8.90  1  9  
 169  C3*   C A   9       9.286  25.054   1.237  1.00 10.93  1  9  
 170  O3*   C A   9       9.854  26.199   0.695  1.00 13.46  1  9  
 171  C2*   C A   9       9.561  23.771   0.523  1.00  9.56  1  9  
 172  C1*   C A   9      10.988  23.415   1.052  1.00  7.82  1  9  
 173  N1    C A   9      11.208  21.937   1.186  1.00  7.09  1  9  
 174  C2    C A   9      12.517  21.579   1.070  1.00  6.46  1  9  
 175  O2    C A   9      13.411  22.372   0.901  1.00  6.77  1  9  
 176  N3    C A   9      12.797  20.249   1.126  1.00  6.19  1  9  
 177  C4    C A   9      11.863  19.264   1.293  1.00  6.10  1  9  
 178  N4    C A   9      12.261  17.974   1.328  1.00  5.89  1  9  
 179  C5    C A   9      10.500  19.689   1.363  1.00  6.29  1  9  
 180  C6    C A   9      10.228  20.962   1.307  1.00  6.27  1  9  
 181  P     G A  10       9.191  26.808  -0.658  1.00 15.95  1 10  
 182  O1P   G A  10       7.963  26.076  -1.080  1.00 15.64  1 10  
 183  O2P   G A  10       9.086  28.180  -0.285  1.00 16.11  1 10  
 184  O5*   G A  10      10.303  26.834  -1.859  1.00 14.76  1 10  
 185  C5*   G A  10      11.485  26.202  -1.343  1.00 13.95  1 10  
 186  C4*   G A  10      12.516  26.035  -2.424  1.00 13.03  1 10  
 187  O4*   G A  10      12.901  24.636  -2.456  1.00 12.19  1 10  
 188  C3*   G A  10      11.942  26.229  -3.895  1.00 12.89  1 10  
 189  O3*   G A  10      13.057  26.197  -4.780  1.00 13.52  1 10  
 190  C2*   G A  10      11.012  25.051  -3.915  1.00 11.82  1 10  
 191  C1*   G A  10      12.040  24.040  -3.434  1.00 11.06  1 10  
 192  N9    G A  10      11.585  22.811  -3.005  1.00 10.48  1 10  
 193  C8    G A  10      10.369  22.358  -2.757  1.00 10.44  1 10  
 194  N7    G A  10      10.309  21.061  -2.494  1.00 10.36  1 10  
 195  C5    G A  10      11.624  20.666  -2.599  1.00 10.04  1 10  
 196  C6    G A  10      12.265  19.432  -2.396  1.00  9.94  1 10  
 197  O6    G A  10      11.576  18.430  -2.022  1.00 10.08  1 10  
 198  N1    G A  10      13.568  19.379  -2.580  1.00  9.60  1 10  
 199  C2    G A  10      14.248  20.448  -2.931  1.00  9.75  1 10  
 200  N2    G A  10      15.473  20.539  -3.167  1.00  9.42  1 10  
 201  N3    G A  10      13.781  21.667  -3.115  1.00 10.27  1 10  
 202  C4    G A  10      12.428  21.696  -2.929  1.00 10.18  1 10  
 203  P     C A  11      13.398  27.359  -5.732  1.00 13.93  1 11  
 204  O1P   C A  11      12.205  27.321  -6.610  1.00 14.50  1 11  
 205  O2P   C A  11      13.576  28.686  -5.293  1.00 14.14  1 11  
 206  O5*   C A  11      14.919  27.300  -6.343  1.00 13.45  1 11  
 207  C5*   C A  11      15.845  27.221  -5.246  1.00 12.59  1 11  
 208  C4*   C A  11      16.704  25.951  -5.535  1.00 11.97  1 11  
 209  O4*   C A  11      15.793  24.818  -5.513  1.00 10.83  1 11  
 210  C3*   C A  11      17.410  25.940  -6.880  1.00 11.96  1 11  
 211  O3*   C A  11      18.813  25.908  -6.700  1.00 13.91  1 11  
 212  C2*   C A  11      16.908  24.674  -7.573  1.00 10.70  1 11  
 213  C1*   C A  11      16.313  23.844  -6.545  1.00  8.47  1 11  
 214  N1    C A  11      15.067  23.061  -6.675  1.00  6.80  1 11  
 215  C2    C A  11      15.189  21.740  -6.463  1.00  6.18  1 11  
 216  O2    C A  11      16.259  21.182  -6.298  1.00  6.33  1 11  
 217  N3    C A  11      14.034  21.008  -6.480  1.00  5.73  1 11  
 218  C4    C A  11      12.787  21.516  -6.660  1.00  5.79  1 11  
 219  N4    C A  11      11.724  20.675  -6.601  1.00  6.28  1 11  
 220  C5    C A  11      12.680  22.900  -6.860  1.00  6.27  1 11  
 221  C6    C A  11      13.817  23.612  -6.847  1.00  6.52  1 11  
 222  P     G A  12      19.820  26.020  -7.909  1.00 15.54  1 12  
 223  O1P   G A  12      19.211  27.047  -8.788  1.00 14.80  1 12  
 224  O2P   G A  12      21.097  26.205  -7.275  1.00 15.39  1 12  
 225  O5*   G A  12      20.193  24.742  -8.841  1.00 14.36  1 12  
 226  C5*   G A  12      20.197  23.469  -8.363  1.00 12.25  1 12  
 227  C4*   G A  12      20.303  22.358  -9.384  1.00 10.26  1 12  
 228  O4*   G A  12      19.109  21.499  -9.353  1.00  8.67  1 12  
 229  C3*   G A  12      20.484  22.584 -10.889  1.00  9.43  1 12  
 230  O3*   G A  12      20.996  21.358 -11.418  1.00  9.60  1 12  
 231  C2*   G A  12      19.011  22.702 -11.382  1.00  8.67  1 12  
 232  C1*   G A  12      18.505  21.399 -10.630  1.00  7.26  1 12  
 233  N9    G A  12      17.123  21.414 -10.476  1.00  6.25  1 12  
 234  C8    G A  12      16.299  22.434 -10.537  1.00  5.80  1 12  
 235  N7    G A  12      15.013  22.128 -10.346  1.00  5.43  1 12  
 236  C5    G A  12      15.038  20.826 -10.136  1.00  5.96  1 12  
 237  C6    G A  12      14.002  19.897  -9.813  1.00  6.26  1 12  
 238  O6    G A  12      12.791  20.216  -9.763  1.00  6.48  1 12  
 239  N1    G A  12      14.338  18.628  -9.620  1.00  6.28  1 12
 240  C2    G A  12      15.645  18.286  -9.716  1.00  6.51  1 12
 241  N2    G A  12      15.983  17.106  -9.543  1.00  6.80  1 12
 242  N3    G A  12      16.715  19.042 -10.002  1.00  6.36  1 12
 243  C4    G A  12      16.314  20.314 -10.196  1.00  6.22  1 12
 245  O5*   C B  13       8.222  11.326  -8.855  1.00 15.65  1  1
 246  C5*   C B  13       9.373  10.642  -9.352  1.00 15.54  1  1
 247  C4*   C B  13      10.676  11.337  -9.066  1.00 14.87  1  1
 248  O4*   C B  13      10.581  12.738  -9.458  1.00 13.87  1  1
 249  C3*   C B  13      11.186  11.414  -7.645  1.00 14.83  1  1
 250  O3*   C B  13      12.544  10.961  -7.654  1.00 16.08  1  1  
 251  C2*   C B  13      11.187  12.859  -7.271  1.00 14.49  1  1  
 252  C1*   C B  13      11.626  13.389  -8.738  1.00 13.41  1  1  
 253  N1    C B  13      11.307  14.823  -8.826  1.00 12.83  1  1  
 254  C2    C B  13      12.332  15.675  -8.917  1.00 12.68  1  1  
 255  O2    C B  13      13.512  15.340  -8.933  1.00 12.70  1  1  
 256  N3    C B  13      12.006  16.999  -8.977  1.00 12.58  1  1  
 257  C4    C B  13      10.709  17.483  -8.989  1.00 12.75  1  1  
 258  N4    C B  13      10.458  18.810  -9.079  1.00 12.36  1  1  
 259  C5    C B  13       9.661  16.550  -8.894  1.00 12.78  1  1  
 260  C6    C B  13       9.990  15.262  -8.820  1.00 12.70  1  1  
 261  P     G B  14      12.690   9.605  -6.798  1.00 16.85  1  2  
 262  O1P   G B  14      11.537   9.701  -5.862  1.00 17.00  1  2  
 263  O2P   G B  14      12.668   8.632  -7.817  1.00 17.38  1  2  
 264  O5*   G B  14      14.145   9.500  -6.158  1.00 16.11  1  2  
 265  C5*   G B  14      15.163   9.859  -7.164  1.00 14.50  1  2  
 266  C4*   G B  14      15.790  11.120  -6.604  1.00 12.77  1  2  
 267  O4*   G B  14      14.898  12.194  -6.556  1.00 11.42  1  2  
 268  C3*   G B  14      16.260  11.054  -5.123  1.00 12.04  1  2  
 269  O3*   G B  14      17.591  10.598  -5.146  1.00 12.39  1  2  
 270  C2*   G B  14      16.262  12.480  -4.626  1.00 11.26  1  2  
 271  C1*   G B  14      15.801  13.270  -5.803  1.00 10.28  1  2  
 272  N9    G B  14      14.856  14.270  -5.610  1.00  9.63  1  2  
 273  C8    G B  14      13.542  14.057  -5.373  1.00  9.04  1  2  
 274  N7    G B  14      12.829  15.161  -5.352  1.00  8.81  1  2  
 275  C5    G B  14      13.732  16.143  -5.592  1.00  8.20  1  2  
 276  C6    G B  14      13.594  17.526  -5.667  1.00  8.07  1  2  
 277  O6    G B  14      12.477  18.102  -5.536  1.00  7.92  1  2  
 278  N1    G B  14      14.687  18.217  -5.915  1.00  8.17  1  2  
 279  C2    G B  14      15.858  17.601  -6.077  1.00  8.34  1  2  
 280  N2    G B  14      16.931  18.157  -6.293  1.00  8.65  1  2  
 281  N3    G B  14      16.122  16.301  -6.038  1.00  9.07  1  2  
 282  C4    G B  14      14.971  15.625  -5.778  1.00  8.90  1  2  
 283  P     C B  15      18.203  10.230  -3.704  1.00 12.55  1  3  
 284  O1P   C B  15      16.980   9.918  -2.939  1.00 12.11  1  3  
 285  O2P   C B  15      19.254   9.482  -4.234  1.00 12.03  1  3  
 286  O5*   C B  15      18.866  11.580  -3.087  1.00 11.11  1  3  
 287  C5*   C B  15      19.695  12.305  -3.994  1.00  8.34  1  3  
 288  C4*   C B  15      19.655  13.791  -3.719  1.00  6.55  1  3  
 289  O4*   C B  15      18.251  14.196  -3.748  1.00  5.66  1  3  
 290  C3*   C B  15      20.094  14.402  -2.402  1.00  6.33  1  3  
 291  O3*   C B  15      21.490  14.509  -2.279  1.00  7.08  1  3  
 292  C2*   C B  15      19.411  15.781  -2.438  1.00  5.30  1  3  
 293  C1*   C B  15      18.182  15.609  -3.249  1.00  3.89  1  3  
 294  N1    C B  15      16.811  15.659  -2.661  1.00  3.01  1  3  
 295  C2    C B  15      16.171  16.843  -2.728  1.00  2.57  1  3  
 296  O2    C B  15      16.550  17.899  -3.135  1.00  2.71  1  3  
 297  N3    C B  15      14.881  16.857  -2.232  1.00  2.33  1  3  
 298  C4    C B  15      14.217  15.790  -1.701  1.00  2.00  1  3  
 299  N4    C B  15      12.952  16.096  -1.357  1.00  2.84  1  3  
 300  C5    C B  15      14.888  14.600  -1.676  1.00  2.35  1  3  
 301  C6    C B  15      16.143  14.563  -2.159  1.00  2.63  1  3  
 302  P     G B  16      22.164  14.812  -0.850  1.00  7.50  1  4  
 303  O1P   G B  16      21.181  14.043   0.003  1.00  7.57  1  4  
 304  O2P   G B  16      23.516  14.463  -0.806  1.00  6.37  1  4  
 305  O5*   G B  16      22.057  16.414  -0.601  1.00  6.78  1  4  
 306  C5*   G B  16      23.124  17.205  -1.032  1.00  6.04  1  4  
 307  C4*   G B  16      22.528  18.626  -0.934  1.00  6.27  1  4  
 308  O4*   G B  16      21.116  18.466  -1.102  1.00  5.59  1  4  
 309  C3*   G B  16      22.707  19.218   0.522  1.00  7.65  1  4  
 310  O3*   G B  16      23.160  20.477   0.396  1.00  9.71  1  4  
 311  C2*   G B  16      21.397  18.967   1.169  1.00  6.63  1  4  
 312  C1*   G B  16      20.368  19.077  -0.113  1.00  4.55  1  4  
 313  N9    G B  16      19.198  18.459   0.296  1.00  3.26  1  4  
 314  C8    G B  16      19.106  17.269   0.869  1.00  3.23  1  4  
 315  N7    G B  16      17.858  16.921   1.211  1.00  2.92  1  4  
 316  C5    G B  16      17.123  17.971   0.862  1.00  2.42  1  4  
 317  C6    G B  16      15.721  18.215   0.977  1.00  2.96  1  4  
 318  O6    G B  16      14.879  17.412   1.485  1.00  2.37  1  4  
 319  N1    G B  16      15.262  19.406   0.506  1.00  2.86  1  4  
 320  C2    G B  16      16.165  20.273   0.016  1.00  2.37  1  4  
 321  N2    G B  16      15.803  21.356  -0.364  1.00  2.61  1  4  
 322  N3    G B  16      17.509  20.184  -0.141  1.00  2.90  1  4  
 323  C4    G B  16      17.897  18.948   0.319  1.00  2.92  1  4  
 324  P     A B  17      23.756  21.456   1.484  1.00 11.13  1  5  
 325  O1P   A B  17      24.025  20.764   2.733  1.00 10.11  1  5  
 326  O2P   A B  17      24.828  22.085   0.770  1.00 10.93  1  5  
 327  O5*   A B  17      22.714  22.723   1.575  1.00 10.68  1  5  
 328  C5*   A B  17      21.544  22.396   0.688  1.00 10.61  1  5  
 329  C4*   A B  17      20.691  23.669   0.734  1.00 10.36  1  5  
 330  O4*   A B  17      19.310  23.303   0.938  1.00 10.14  1  5  
 331  C3*   A B  17      20.977  24.590   1.939  1.00 10.66  1  5  
 332  O3*   A B  17      20.595  25.890   1.728  1.00 12.26  1  5  
 333  C2*   A B  17      20.201  23.886   3.013  1.00 10.00  1  5  
 334  C1*   A B  17      18.873  23.486   2.273  1.00  8.13  1  5  
 335  N9    A B  17      18.484  22.225   2.811  1.00  7.20  1  5  
 336  C8    A B  17      19.297  21.221   3.116  1.00  6.52  1  5  
 337  N7    A B  17      18.608  20.197   3.577  1.00  6.69  1  5  
 338  C5    A B  17      17.327  20.559   3.571  1.00  6.07  1  5  
 339  C6    A B  17      16.149  19.893   3.964  1.00  6.40  1  5  
 340  N6    A B  17      16.043  18.647   4.449  1.00  6.13  1  5  
 341  N1    A B  17      14.997  20.598   3.880  1.00  6.69  1  5  
 342  C2    A B  17      15.020  21.814   3.342  1.00  6.40  1  5  
 343  N3    A B  17      16.076  22.530   2.943  1.00  6.88  1  5  
 344  C4    A B  17      17.211  21.810   3.109  1.00  6.46  1  5  
 345  P    +A B  18      20.730  27.100   2.720  1.00 13.16  1  6  
 346  O1P  +A B  18      21.563  26.531   3.831  1.00 12.52  1  6  
 347  O2P  +A B  18      21.145  28.318   2.111  1.00 13.03  1  6  
 348  O5*  +A B  18      19.209  27.689   3.004  1.00 11.63  1  6  
 349  C5*  +A B  18      18.235  26.835   2.839  1.00 10.90  1  6  
 350  C4*  +A B  18      16.954  27.090   3.542  1.00 10.75  1  6  
 351  O4*  +A B  18      16.434  25.843   4.006  1.00 10.83  1  6  
 352  C3*  +A B  18      17.011  27.941   4.859  1.00 11.56  1  6  
 353  O3*  +A B  18      15.746  28.459   5.071  1.00 11.39  1  6  
 354  C2*  +A B  18      17.397  26.859   5.932  1.00 10.93  1  6  
 355  C1*  +A B  18      16.398  25.767   5.454  1.00  9.47  1  6  
 356  N9   +A B  18      16.818  24.509   5.841  1.00  8.41  1  6  
 357  C8   +A B  18      18.078  24.063   5.951  1.00  8.17  1  6  
 358  N7   +A B  18      18.164  22.806   6.355  1.00  7.83  1  6  
 359  C5   +A B  18      16.855  22.460   6.510  1.00  7.91  1  6  
 360  C6   +A B  18      16.282  21.229   6.936  1.00  7.63  1  6  
 361  N6   +A B  18      17.010  20.118   7.217  1.00  7.05  1  6  
 362  N1   +A B  18      14.947  21.182   6.978  1.00  7.70  1  6  
 363  C2   +A B  18      14.223  22.240   6.621  1.00  7.91  1  6  
 364  N3   +A B  18      14.647  23.464   6.221  1.00  8.32  1  6  
 365  C4   +A B  18      16.007  23.464   6.191  1.00  7.94  1  6  
 366  P     T B  19      15.373  29.364   6.288  1.00 12.23  1  7  
 367  O1P   T B  19      16.640  29.683   7.038  1.00 12.06  1  7  
 368  O2P   T B  19      14.387  30.221   5.773  1.00 10.80  1  7  
 369  O5*   T B  19      14.500  28.405   7.334  1.00 10.68  1  7  
 370  C5*   T B  19      13.305  27.973   6.513  1.00  9.17  1  7  
 371  C4*   T B  19      12.577  27.063   7.483  1.00  8.09  1  7  
 372  O4*   T B  19      13.636  26.118   7.842  1.00  7.77  1  7  
 373  C3*   T B  19      12.130  27.625   8.824  1.00  8.25  1  7  
 374  O3*   T B  19      10.705  27.684   8.937  1.00  8.60  1  7  
 375  C2*   T B  19      12.761  26.701   9.914  1.00  7.45  1  7  
 376  C1*   T B  19      13.222  25.520   9.119  1.00  6.05  1  7  
 377  N1    T B  19      14.428  24.724   9.449  1.00  4.93  1  7  
 378  C2    T B  19      14.169  23.442   9.789  1.00  4.93  1  7  
 379  O2    T B  19      13.018  22.988   9.881  1.00  5.19  1  7  
 380  N3    T B  19      15.255  22.633  10.079  1.00  4.66  1  7  
 381  C4    T B  19      16.560  23.055   9.984  1.00  4.87  1  7  
 382  O4    T B  19      17.464  22.180  10.231  1.00  5.11  1  7  
 383  C5    T B  19      16.785  24.389   9.592  1.00  4.54  1  7  
 384  C5M   T B  19      18.158  24.990   9.424  1.00  4.45  1  7  
 385  C6    T B  19      15.726  25.145   9.343  1.00  4.70  1  7  
 386  P     T B  20      10.144  28.370  10.267  1.00  8.92  1  8  
 387  O1P   T B  20      11.024  29.510  10.470  1.00  8.85  1  8  
 388  O2P   T B  20       8.755  28.660  10.216  1.00  8.39  1  8  
 389  O5*   T B  20      10.220  27.117  11.279  1.00  8.39  1  8  
 390  C5*   T B  20       9.119  26.211  10.768  1.00  7.96  1  8  
 391  C4*   T B  20       9.171  25.148  11.802  1.00  8.04  1  8  
 392  O4*   T B  20      10.612  24.781  11.821  1.00  7.44  1  8  
 393  C3*   T B  20       8.810  25.447  13.270  1.00  8.46  1  8  
 394  O3*   T B  20       7.991  24.346  13.715  1.00 10.52  1  8  
 395  C2*   T B  20      10.104  25.428  14.058  1.00  7.23  1  8  
 396  C1*   T B  20      10.865  24.438  13.237  1.00  6.21  1  8  
 397  N1    T B  20      12.342  24.338  13.292  1.00  5.70  1  8  
 398  C2    T B  20      12.767  23.084  13.578  1.00  5.14  1  8  
 399  O2    T B  20      12.007  22.172  13.821  1.00  5.20  1  8  
 400  N3    T B  20      14.123  22.917  13.652  1.00  5.10  1  8  
 401  C4    T B  20      15.076  23.870  13.369  1.00  5.12  1  8  
 402  O4    T B  20      16.303  23.509  13.459  1.00  5.61  1  8  
 403  C5    T B  20      14.595  25.134  13.048  1.00  5.25  1  8  
 404  C5M   T B  20      15.523  26.257  12.738  1.00  5.41  1  8  
 405  C6    T B  20      13.268  25.333  13.028  1.00  5.77  1  8  
 406  P     C B  21       6.902  24.685  14.816  1.00 12.05  1  9  
 407  O1P   C B  21       7.215  26.046  15.257  1.00 11.64  1  9  
 408  O2P   C B  21       5.649  24.258  14.320  1.00 11.75  1  9  
 409  O5*   C B  21       7.126  23.541  15.995  1.00 12.43  1  9  
 410  C5*   C B  21       8.403  22.916  15.967  1.00 12.02  1  9  
 411  C4*   C B  21       8.299  21.679  16.835  1.00 12.50  1  9  
 412  O4*   C B  21       9.585  20.961  16.864  1.00 12.28  1  9  
 413  C3*   C B  21       8.022  21.918  18.370  1.00 12.85  1  9  
 414  O3*   C B  21       7.266  20.840  18.883  1.00 13.77  1  9  
 415  C2*   C B  21       9.384  22.233  18.858  1.00 11.48  1  9  
 416  C1*   C B  21      10.386  21.463  17.869  1.00  9.83  1  9  
 417  N1    C B  21      11.542  22.280  17.426  1.00  8.61  1  9  
 418  C2    C B  21      12.768  21.641  17.496  1.00  8.24  1  9  
 419  O2    C B  21      12.983  20.485  17.819  1.00  8.10  1  9  
 420  N3    C B  21      13.893  22.378  17.179  1.00  7.94  1  9  
 421  C4    C B  21      13.839  23.710  16.808  1.00  7.66  1  9  
 422  N4    C B  21      15.015  24.318  16.518  1.00  7.59  1  9  
 423  C5    C B  21      12.570  24.341  16.790  1.00  7.97  1  9  
 424  C6    C B  21      11.520  23.606  17.102  1.00  8.13  1  9  
 425  P     G B  22       6.657  20.904  20.407  1.00 15.22  1 10  
 426  O1P   G B  22       7.112  22.262  20.804  1.00 14.86  1 10  
 427  O2P   G B  22       5.273  20.542  20.551  1.00 13.91  1 10  
 428  O5*   G B  22       7.309  19.533  21.038  1.00 12.92  1 10  
 429  C5*   G B  22       8.645  19.436  20.506  1.00 11.74  1 10  
 430  C4*   G B  22       9.713  19.409  21.529  1.00 10.17  1 10  
 431  O4*   G B  22      10.917  20.116  21.322  1.00  8.50  1 10  
 432  C3*   G B  22       9.379  19.867  22.984  1.00 10.46  1 10  
 433  O3*   G B  22      10.265  18.921  23.660  1.00 11.51  1 10  
 434  C2*   G B  22       9.850  21.311  23.046  1.00  8.27  1 10  
 435  C1*   G B  22      11.247  21.008  22.440  1.00  6.89  1 10  
 436  N9    G B  22      11.937  22.028  21.826  1.00  6.06  1 10  
 437  C8    G B  22      11.430  23.151  21.278  1.00  5.36  1 10  
 438  N7    G B  22      12.336  23.918  20.689  1.00  4.82  1 10  
 439  C5    G B  22      13.494  23.213  20.852  1.00  4.51  1 10  
 440  C6    G B  22      14.823  23.503  20.488  1.00  4.38  1 10  
 441  O6    G B  22      15.102  24.562  19.864  1.00  4.79  1 10  
 442  N1    G B  22      15.756  22.619  20.795  1.00  4.26  1 10  
 443  C2    G B  22      15.410  21.516  21.487  1.00  4.19  1 10  
 444  N2    G B  22      16.259  20.689  21.826  1.00  3.83  1 10  
 445  N3    G B  22      14.211  21.107  21.901  1.00  4.58  1 10  
 446  C4    G B  22      13.294  22.028  21.513  1.00  4.91  1 10  
 447  P     C B  23       9.610  18.410  25.037  1.00 13.78  1 11  
 448  O1P   C B  23       8.982  19.590  25.695  1.00 13.38  1 11  
 449  O2P   C B  23       8.968  17.347  24.386  1.00 13.40  1 11  
 450  O5*   C B  23      10.753  17.711  25.994  1.00 12.94  1 11  
 451  C5*   C B  23      11.899  18.568  25.872  1.00 12.48  1 11  
 452  C4*   C B  23      13.189  17.837  26.190  1.00 11.87  1 11  
 453  O4*   C B  23      14.176  18.291  25.223  1.00 11.87  1 11  
 454  C3*   C B  23      13.766  18.156  27.570  1.00 11.55  1 11  
 455  O3*   C B  23      14.164  16.987  28.291  1.00 11.52  1 11  
 456  C2*   C B  23      14.918  19.068  27.323  1.00 11.12  1 11  
 457  C1*   C B  23      14.932  19.345  25.782  1.00 10.68  1 11  
 458  N1    C B  23      14.485  20.741  25.456  1.00  9.72  1 11  
 459  C2    C B  23      15.488  21.521  24.970  1.00  9.67  1 11  
 460  O2    C B  23      16.653  21.214  24.751  1.00  9.49  1 11  
 461  N3    C B  23      15.154  22.819  24.664  1.00 10.06  1 11  
 462  C4    C B  23      13.896  23.372  24.884  1.00  9.97  1 11  
 463  N4    C B  23      13.747  24.667  24.518  1.00 10.09  1 11  
 464  C5    C B  23      12.909  22.521  25.413  1.00  9.47  1 11  
 465  C6    C B  23      13.260  21.284  25.670  1.00  9.31  1 11  
 466  P     G B  24      14.865  17.189  29.735  1.00 11.72  1 12  
 467  O1P   G B  24      13.856  18.051  30.404  1.00 11.71  1 12  
 468  O2P   G B  24      15.277  15.862  30.004  1.00 12.21  1 12  
 469  O5*   G B  24      16.279  17.907  29.912  1.00  9.18  1 12  
 470  C5*   G B  24      17.405  17.206  29.560  1.00  7.08  1 12  
 471  C4*   G B  24      18.401  18.304  29.268  1.00  6.36  1 12  
 472  O4*   G B  24      17.825  19.315  28.476  1.00  5.50  1 12  
 473  C3*   G B  24      18.884  19.060  30.557  1.00  5.67  1 12  
 474  O3*   G B  24      19.893  18.195  31.071  1.00  6.82  1 12  
 475  C2*   G B  24      19.302  20.344  30.013  1.00  4.38  1 12  
 476  C1*   G B  24      18.468  20.595  28.816  1.00  3.45  1 12  
 477  N9    G B  24      17.431  21.525  28.760  1.00  2.12  1 12  
 478  C8    G B  24      16.159  21.379  29.166  1.00  2.00  1 12  
 479  N7    G B  24      15.380  22.436  28.901  1.00  2.00  1 12  
 480  C5    G B  24      16.244  23.286  28.272  1.00  2.00  1 12  
 481  C6    G B  24      16.018  24.557  27.704  1.00  2.04  1 12  
 482  O6    G B  24      14.894  25.157  27.738  1.00  2.60  1 12  
 483  N1    G B  24      17.047  25.154  27.092  1.00  2.00  1 12
 484  C2    G B  24      18.209  24.495  27.017  1.00  2.00  1 12 
 485  N2    G B  24      19.173  25.089  26.511  1.00  2.22  1 12 
 486  N3    G B  24      18.556  23.306  27.500  1.00  2.00  1 12 
 487  C4    G B  24      17.489  22.773  28.126  1.00  2.00  1 12 
 489  C6M  +A A   6      17.647  18.346  10.892  1.00  4.39  1  6
 490  C6M  +A B  18      18.434  20.332   7.141  1.00  6.68  1  6
 491  O1  HOH S  25      17.687  25.672 -10.801  1.00 10.02  2 .
 492  O2  HOH S  26       9.687  22.307  27.195  1.00 28.04  2 .
 493  O3  HOH S  27       5.605  18.820  13.966  1.00 30.80  2 .
 494  O4  HOH S  28      14.575  12.525  11.203  1.00 29.25  2 .
 495  O5  HOH S  29       1.095   3.844  28.581  1.00 14.94  2 .
 496  O6  HOH S  30      20.980  22.311   9.539  1.00 10.63  2 .
 497  O7  HOH S  31       8.071  20.245  -5.987  1.00 24.65  2 .
 498  O8  HOH S  32      11.460   9.961   4.510  1.00 13.37  2 .
 499  O9  HOH S  33      13.457  12.402   2.135  1.00 17.94  2 .
 500  O10 HOH S  34      15.195  11.332   0.125  1.00 20.06  2 .
 501  O11 HOH S  35      12.993  11.684   6.564  1.00  4.25  2 .
 502  O12 HOH S  36      11.164   9.946   1.441  1.00 14.18  2 .
 503  O13 HOH S  37       5.771  16.230  20.281  1.00 26.82  2 .
 504  O14 HOH S  38      21.086  24.691  12.381  1.00 24.39  2 .
 505  O15 HOH S  39       2.323  28.474  15.137  1.00 20.91  2 .
 506  O16 HOH S  40      10.136  31.266   0.271  1.00 23.35  2 .
 507  O17 HOH S  41       5.609  14.323  -6.121  1.00 19.40  2 .
 508  O18 HOH S  42      17.527  13.134   9.300  1.00 19.22  2 .
 509  O19 HOH S  43       1.350   6.519  24.787  1.00 25.46  2 .
 510  O20 HOH S  44       8.671  21.365 -10.116  1.00 15.94  2 .
 511  O21 HOH S  45      18.851  29.144  12.521  1.00 31.30  2 .
 512  O22 HOH S  46       4.805  28.166   4.531  1.00 20.92  2 .
 513  O23 HOH S  47       4.175  28.146   9.065  1.00 34.02  2 .
 514  O24 HOH S  48      18.341  14.752  11.603  1.00 23.93  2 .
 515  O25 HOH S  49      20.982  15.689  10.459  1.00 19.17  2 .
 516  O26 HOH S  50      21.183  17.103   4.734  1.00 20.21  2 .
 517  O27 HOH S  51      12.023  19.453  31.398  1.00 19.54  2 .
 518  O28 HOH S  52       0.338  22.160  11.388  1.00 31.76  2 .
 519  O29 HOH S  53      10.889  12.460  19.913  1.00 32.00  2 .
 520  O30 HOH S  54      15.774   5.050  -1.218  1.00 16.30  2 .
 521  O31 HOH S  55       1.019  19.534  11.110  1.00 25.32  2 .
 522  O32 HOH S  56      15.513  28.719  20.442  1.00  8.61  2 .
 523  O33 HOH S  57      11.942  28.368  26.423  1.00 27.48  2 .
 524  O34 HOH S  58       8.170  19.890  -1.823  1.00 22.98  2 .
 525  O35 HOH S  59      11.072  28.064  23.782  1.00 21.37  2 .
 526  O36 HOH S  60       4.357  26.146  18.038  1.00 22.75  2 .
 527  O37 HOH S  61      14.887   6.824  -4.391  1.00 14.78  2 .
 528  O38 HOH S  62       8.004  31.656   4.652  1.00 13.39  2 .
 529  O39 HOH S  63       6.807  23.514  24.214  1.00 27.88  2 .
 530  O40 HOH S  64      11.658  30.601  -6.350  1.00 25.69  2 .
 531  O41 HOH S  65       2.058  18.861   7.351  1.00 29.42  2 .
 532  O42 HOH S  66      19.465  29.789  -7.468  1.00  2.89  2 .
 533  O43 HOH S  67       8.199  20.776  11.476  1.00 24.79  2 .
 534  O44 HOH S  68       3.778  22.584  14.153  1.00 20.08  2 .
 535  O45 HOH S  69      14.748  27.623  16.162  1.00  3.09  2 .
 536  O46 HOH S  70       4.235  16.994  17.880  1.00 21.83  2 .
 537  O47 HOH S  71      10.462  13.691 -12.059  1.00 19.36  2 .
 538  O48 HOH S  72      11.387  28.824   1.065  1.00 22.19  2 .
 539  O49 HOH S  73      12.633   3.183  -2.298  1.00 20.48  2 .
 540  O50 HOH S  74      19.440  27.468  -1.012  1.00 30.26  2 .
 541  O51 HOH S  75      17.849  31.594  17.978  1.00 34.30  2 .
 542  O52 HOH S  76       9.585  30.141   2.878  1.00 37.89  2 .
 543  O53 HOH S  77      16.139  11.790   2.811  1.00 26.89  2 .
 544  O54 HOH S  78       9.668  15.177  -4.026  1.00 20.02  2 .
 545  O55 HOH S  79      22.605  14.994   3.278  1.00 29.39  2 .
 546  O56 HOH S  80      19.506  24.526  15.684  1.00 29.94  2 .
 547  O57 HOH S  81      10.504  20.133  12.938  1.00 29.88  2 .
 548  O58 HOH S  82       5.202  24.361  11.241  1.00 37.18  2 .
 549  O59 HOH S  83       5.373  21.418  11.274  1.00 25.74  2 .
 550  O60 HOH S  84      17.145  15.637   7.822  1.00 26.23  2 .
 551  O61 HOH S  85      18.884  28.624   7.814  1.00 17.71  2 .
 552  O62 HOH S  86      16.173  13.044   5.494  1.00 30.40  2 .
 553  O63 HOH S  87      18.842  15.348   5.376  1.00 22.48  2 .
 554  O64 HOH S  88      17.619  29.739  -9.732  1.00 27.68  2 .
 555  O65 HOH S  89      18.267  25.101  13.064  1.00 22.32  2 .
 556  O66 HOH S  90      20.931  18.777  13.434  1.00 27.30  2 .
 557  O67 HOH S  91       9.475  18.134 -12.268  1.00 21.60  2 .
 558  O68 HOH S  92      18.460  17.977   4.696  1.00 17.82  2 .
 559  O69 HOH S  93      13.120  29.232  20.849  1.00 17.74  2 .
 560  O70 HOH S  94      19.996  22.299  12.841  1.00 22.01  2 .
 561  O71 HOH S  95      22.394  20.381  15.379  1.00 39.16  2 .
 562  O72 HOH S  96       5.792  19.176  -3.105  1.00 28.08  2 .
 563  O73 HOH S  97       7.625  17.001  -3.699  1.00 32.97  2 .
 564  O74 HOH S  98      13.916   6.607  -7.205  1.00 34.66  2 .
 565  O75 HOH S  99      23.949  27.371  -8.016  1.00 33.93  2 .
 566  O76 HOH S 100       9.729  14.991  23.492  1.00 29.59  2 .
 567  O77 HOH S 101       6.406  29.185  11.263  1.00 33.76  2 .
 568  O78 HOH S 102      12.267  17.820  21.022  1.00 24.60  2 .
 569  O79 HOH S 103      18.338  28.725  20.012  1.00 29.74  2 .
 570  O80 HOH S 104      18.777  15.761  19.379  1.00 36.32  2 .
 571  O81 HOH S 105      18.997  13.503   1.977  1.00 29.01  2 .
 572  O82 HOH S 106      11.565  24.097   5.411  1.00 18.33  2 .
 573  O83 HOH S 107      20.667  22.342   6.682  1.00 25.85  2 .
 574  O84 HOH S 108       3.169  16.031  10.269  1.00 27.74  2 .
 575  O85 HOH S 109      16.113  29.912  16.291  1.00 21.45  2 .
 576  O86 HOH S 110      17.551  27.315  16.384  1.00 20.07  2 .
 577  O87 HOH S 111      28.177  18.376  16.755  1.00 25.82  2 .



################
## ATOM_SITES ##
################

_atom_sites.entry_id                              BDLB13
_atom_sites.fract_transf_matrix[1][1]             0.039032
_atom_sites.fract_transf_matrix[1][2]             0.0
_atom_sites.fract_transf_matrix[1][3]             0.0
_atom_sites.fract_transf_matrix[2][1]             0.0
_atom_sites.fract_transf_matrix[2][2]             0.024759
_atom_sites.fract_transf_matrix[2][3]             0.0
_atom_sites.fract_transf_matrix[3][1]             0.0
_atom_sites.fract_transf_matrix[3][2]             0.0
_atom_sites.fract_transf_matrix[3][3]             0.014854


            
##########
## CELL ##
##########

_cell.entry_id                BDLB13
_cell.length_a                25.620
_cell.length_b                40.390
_cell.length_c                67.320
_cell.angle_alpha             90.00                 
_cell.angle_beta              90.00                 
_cell.angle_gamma             90.00                

###############
## CHEM_COMP ## 
###############

loop_
_chem_comp.id              
_chem_comp.name 
_chem_comp.mon_nstd_flag           
_chem_comp.mon_nstd_class  
_chem_comp.mon_nstd_parent 
A     ADENINE       no  .                    .
T     THYMINE       no  .                    .
C     CYTOSINE      no  .                    .
G     GUANINE       no  .                    .
+A    METHYLADENINE yes 'METHYLATED ADENINE' ADENINE 
HOH   WATER         .   .                    .

##############
## CITATION ##
##############

loop_
_citation.id                          
_citation.title                                
_citation.country                              
_citation.journal_abbrev                       
_citation.journal_volume                       
_citation.page_first                           
_citation.year                                 
_citation.page_last                            
_citation.journal_id_ASTM                   
_citation.journal_id_ISSN                   
primary  
;
Methylation of the Ecori Recognition Site Does
not Alter DNA Conformation. The Crystal Structure
of d(CGCGAm6ATTCGCG) at 2.0 Angstroms Resolution
;
US  'J.Biol.Chem.'  263   17872 1988 17879 JBCHA3 0021-9258 

#####################
## CITATION_AUTHOR ##
#####################

loop_
_citation_author.citation_id                   
_citation_author.name                          
primary 'Frederick, C. A.' 
primary 'Quigley, G. J.'
primary 'Van Der Marel, G. A.'
primary 'Van Boom, J. H.'
primary 'Wang, A. H. J.'
primary 'Rich, A.'

###############
## COMPUTING ##
###############

_computing.entry_id                BDLB13
_computing.structure_refinement    'NUCLSQ'

############
## DIFFRN ##
############

_diffrn.id                                  ds1
_diffrn.crystal_id                          1
_diffrn.ambient_temp                        288.00 

########################
## DIFFRN_MEASUREMENT ##
########################

_diffrn_measurement.diffrn_id               ds1
_diffrn_measurement.device                  DIFFRACTOMETER  
_diffrn_measurement.device_type            'NICOLET'  


######################
## DIFFRN_RADIATION ##
######################

_diffrn_radiation.diffrn_id                 ds1
_diffrn_radiation.wavelength_id             1

#################################
## DIFFRN_RADIATION_WAVELENGTH ##
#################################

_diffrn_radiation_wavelength.id             1
_diffrn_radiation_wavelength.wavelength     1.54
_diffrn_radiation_wavelength.wt             1.0



############
## ENTITY ## 
############

loop_
_entity.id
_entity.type
_entity.src_method              
1 polymer     'man'
2 water       .

#####################
## ENTITY_KEYWORDS ## 
#####################

loop_
_entity_keywords.entity_id
_entity_keywords.text
1 'NUCLEIC ACID'


#################
## ENTITY_POLY ## 
#################

loop_
_entity_poly.entity_id
_entity_poly.nstd_monomer
_entity_poly.number_of_monomers
_entity_poly.type
1  yes  12   'polydeoxyribonucleotide' 

#####################
## ENTITY_POLY_SEQ ## 
##################### 

loop_
_entity_poly_seq.entity_id
_entity_poly_seq.mon_id
_entity_poly_seq.num
1  C  1 
1  G  2 
1  C  3 
1  G  4
1  A  5
1 +A  6
1  T  7 
1  T  8
1  C  9
1  G 10
1  C 11
1  G 12 

########################
## EXPTL_CRYSTAL_GROW ##
########################

_exptl_crystal_grow.crystal_id                 1
_exptl_crystal_grow.method                    'vapor diffusion'

#############################
## EXPTL_CRYSTAL_GROW_COMP ## 
#############################
                              
loop_
_exptl_crystal_grow_comp.crystal_id
_exptl_crystal_grow_comp.id
_exptl_crystal_grow_comp.sol_id
_exptl_crystal_grow_comp.name
1 1 1 'MPD'
1 2 1 'Na Cacodylate'
1 3 1 'MgCl2'
1 4 1 'SPERMINE'
1 5 2 'MPD'


############
## STRUCT ##
############

_struct.entry_id               BDLB13
_struct.title                
;
5'-D(*CP*GP*CP*GP*AP*(M)AP*TP*TP*CP*GP*CP*G)-3'
;

#####################
## STRUCT_KEYWORDS ##
#####################

_struct_keywords.entry_id               BDLB13
_struct_keywords.text                   'DEOXYRIBONUCLEIC ACID' 

#################
## STRUCT_ASYM ##
#################

loop_
_struct_asym.id                   
_struct_asym.entity_id
_struct_asym.details
A 1 'NUCLEIC ACID'
B 1 'NUCLEIC ACID'
S 2 'H2O' 
 
#################
## STRUCT_BIOL ##
#################

_struct_biol.id              1
_struct_biol.details         'FULL DUPLEX B DNA'

#####################
## STRUCT_BIOL_GEN ##
#####################

loop_
_struct_biol_gen.biol_id                  
_struct_biol_gen.asym_id              	
_struct_biol_gen.symmetry 			
1  A  1_555
1  B  1_555
1  S  1_555

##########################
## STRUCT_BIOL_KEYWORDS ##
##########################

loop_
_struct_biol_keywords.biol_id
_struct_biol_keywords.text
1  'DNA'
1  'B DNA' 
1  'DNA DUPLEX'
1  'METHYLATED ADENINE'
1  'MODIFIED ADENINE'


#################
## STRUCT_CONF ##
#################

loop_
_struct_conf.id                     
_struct_conf.conf_type_id
_struct_conf.beg_label_comp_id
_struct_conf.beg_label_asym_id
_struct_conf.beg_label_seq_id
_struct_conf.end_label_comp_id
_struct_conf.end_label_asym_id
_struct_conf.end_label_seq_id
CHAIN-A  HELX_RH_B_N  C  A  1   G  A  12 
CHAIN-B  HELX_RH_B_N  C  B  1   G  B  12 

######################
## STRUCT_CONF_TYPE ##
######################

loop_
_struct_conf_type.id
_struct_conf_type.criteria
HELX_RH_B_N  'AUTHOR JUDGEMENT'

######################
## STRUCT_CONN_TYPE ##
######################

loop_
_struct_conn_type.id
_struct_conn_type.criteria
hydrog 
;
N - O distance  > 2.5 Angstoms and < 3.5 Angstroms
N - O - C angle < 120 degrees
;
covale 'AUTHOR JUDGEMENT' 

#################
## STRUCT_CONN ##
#################

loop_
_struct_conn.id                              
_struct_conn.conn_type_id
_struct_conn.ptnr1_label_comp_id             
_struct_conn.ptnr1_label_asym_id            
_struct_conn.ptnr1_label_seq_id             
_struct_conn.ptnr1_label_atom_id            
_struct_conn.ptnr1_symmetry
_struct_conn.ptnr2_label_comp_id            
_struct_conn.ptnr2_label_asym_id           
_struct_conn.ptnr2_label_seq_id              
_struct_conn.ptnr2_label_atom_id           
_struct_conn.ptnr2_symmetry               
_struct_conn.details                      
 1  hydrog   C A  1  O2 1_555  G B  12  N2  1_555  WATSON-CRICK
 2  hydrog   C A  1  N3 1_555  G B  12  N1  1_555  WATSON-CRICK
 3  hydrog   C A  1  N4 1_555  G B  12  O6  1_555  WATSON-CRICK
 4  hydrog   G A  2  N2 1_555  C B  11  O2  1_555  WATSON-CRICK
 5  hydrog   G A  2  N1 1_555  C B  11  N3  1_555  WATSON-CRICK
 6  hydrog   G A  2  O6 1_555  C B  11  N4  1_555  WATSON-CRICK
 7  hydrog   C A  3  O2 1_555  G B  10  N2  1_555  WATSON-CRICK
 8  hydrog   C A  3  N3 1_555  G B  10  N1  1_555  WATSON-CRICK
 9  hydrog   C A  3  N4 1_555  G B  10  O6  1_555  WATSON-CRICK
10  hydrog   G A  4  N2 1_555  C B   9  O2  1_555  WATSON-CRICK
11  hydrog   G A  4  N1 1_555  C B   9  N3  1_555  WATSON-CRICK
12  hydrog   G A  4  O6 1_555  C B   9  N4  1_555  WATSON-CRICK
13  hydrog   A A  5  N1 1_555  T B   8  N3  1_555  WATSON-CRICK
14  hydrog   A A  5  N6 1_555  T B   8  O4  1_555  WATSON-CRICK
15  hydrog  +A A  6  N1 1_555  T B   7  N3  1_555  WATSON-CRICK
16  hydrog  +A A  6  N6 1_555  T B   7  O4  1_555  WATSON-CRICK
17  hydrog   T A  7  N3 1_555 +A B   6  N1  1_555  WATSON-CRICK
18  hydrog   T A  7  O4 1_555 +A B   6  N6  1_555  WATSON-CRICK
19  hydrog   T A  8  N3 1_555  A B   5  N1  1_555  WATSON-CRICK
20  hydrog   T A  8  O4 1_555  A B   5  N6  1_555  WATSON-CRICK
21  hydrog   C A  9  O2 1_555  G B   4  N2  1_555  WATSON-CRICK
22  hydrog   C A  9  N3 1_555  G B   4  N1  1_555  WATSON-CRICK
23  hydrog   C A  9  N4 1_555  G B   4  O6  1_555  WATSON-CRICK
24  hydrog   G A 10  N2 1_555  C B   3  O2  1_555  WATSON-CRICK
25  hydrog   G A 10  N1 1_555  C B   3  N3  1_555  WATSON-CRICK
26  hydrog   G A 10  O6 1_555  C B   3  N4  1_555  WATSON-CRICK
27  hydrog   C A 11  O2 1_555  G B   2  N2  1_555  WATSON-CRICK
28  hydrog   C A 11  N3 1_555  G B   2  N1  1_555  WATSON-CRICK
29  hydrog   C A 11  N4 1_555  G B   2  O6  1_555  WATSON-CRICK
30  hydrog   G A 12  N2 1_555  C B   1  O2  1_555  WATSON-CRICK
31  hydrog   G A 12  N1 1_555  C B   1  N3  1_555  WATSON-CRICK
32  hydrog   G A 12  O6 1_555  C B   1  N4  1_555  WATSON-CRICK
33  covale  +A A  6  N6 1_555 +A A   6  C6M 1_555 'MODIFIER COVALENT LINK'
34  covale  +A B  6  N6 1_555 +A B   6  C6M 1_555 'MODIFIER COVALENT LINK'

##############
## SYMMETRY ##
##############

_symmetry.entry_id                           BDLB13
_symmetry.space_group_name_H-M              'P 21 21 21'           




