# --------------------------------------------------------------------------
#
#  Example CIF for a B type DNA structure with two chemically identical 
#  strands in the asymmetric unit   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_BDL001

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

_entry.id              BDL001

###############
## 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      18.935  34.195  25.617  1.00 64.35   1  1
   2  C5*   C A   1      19.130  33.921  24.219  1.00 44.69   1  1
   3  C4*   C A   1      19.961  32.668  24.100  1.00 31.28   1  1
   4  O4*   C A   1      19.360  31.583  24.852  1.00 37.45   1  1
   5  C3*   C A   1      20.172  32.122  22.694  1.00 46.72   1  1  
   6  O3*   C A   1      21.350  31.325  22.681  1.00 48.89   1  1  
   7  C2*   C A   1      18.948  31.223  22.647  1.00 30.88   1  1  
   8  C1*   C A   1      19.231  30.482  23.944  1.00 36.58   1  1  
   9  N1    C A   1      18.070  29.661  24.380  1.00 40.51   1  1  
  10  C2    C A   1      18.224  28.454  25.015  1.00 16.62   1  1  
  11  O2    C A   1      19.360  28.014  25.214  1.00 27.75   1  1  
  12  N3    C A   1      17.143  27.761  25.377  1.00 20.55   1  1  
  13  C4    C A   1      15.917  28.226  25.120  1.00 34.72   1  1  
  14  N4    C A   1      14.828  27.477  25.444  1.00 40.31   1  1  
  15  C5    C A   1      15.719  29.442  24.471  1.00 30.78   1  1  
  16  C6    C A   1      16.843  30.171  24.101  1.00 25.90   1  1  
  17  P     G A   2      22.409  31.286  21.483  1.00 58.85   1  2  
  18  O1P   G A   2      21.822  31.459  20.139  1.00 78.33   1  2  
  19  O2P   G A   2      23.536  32.157  21.851  1.00 57.82   1  2  
  20  O5*   G A   2      22.840  29.751  21.498  1.00 40.36   1  2  
  21  C5*   G A   2      23.543  29.175  22.594  1.00 47.19   1  2  
  22  C4*   G A   2      23.494  27.709  22.279  1.00 47.81   1  2  
  23  O4*   G A   2      22.193  27.252  22.674  1.00 38.76   1  2  
  24  C3*   G A   2      23.693  27.325  20.807  1.00 28.58   1  2  
  25  O3*   G A   2      24.723  26.320  20.653  1.00 40.44   1  2  
  26  C2*   G A   2      22.273  26.885  20.416  1.00 21.14   1  2  
  27  C1*   G A   2      21.721  26.304  21.716  1.00 33.95   1  2  
  28  N9    G A   2      20.237  26.470  21.780  1.00 34.00   1  2  
  29  C8    G A   2      19.526  27.584  21.429  1.00 36.47   1  2  
  30  N7    G A   2      18.207  27.455  21.636  1.00 32.37   1  2  
  31  C5    G A   2      18.083  26.212  22.142  1.00 15.06   1  2  
  32  C6    G A   2      16.904  25.525  22.545  1.00 11.88   1  2  
  33  O6    G A   2      15.739  25.916  22.518  1.00 21.30   1  2  
  34  N1    G A   2      17.197  24.279  23.037  1.00 15.44   1  2  
  35  C2    G A   2      18.434  23.717  23.155  1.00  9.63   1  2  
  36  N2    G A   2      18.508  22.456  23.668  1.00 16.69   1  2  
  37  N3    G A   2      19.537  24.360  22.770  1.00 30.98   1  2  
  38  C4    G A   2      19.290  25.594  22.274  1.00 18.56   1  2  
  39  P     C A   3      25.064  25.621  19.252  1.00 44.67   1  3  
  40  O1P   C A   3      24.559  26.412  18.115  1.00 57.79   1  3  
  41  O2P   C A   3      26.506  25.316  19.220  1.00 53.89   1  3  
  42  O5*   C A   3      24.260  24.246  19.327  1.00 35.42   1  3  
  43  C5*   C A   3      24.584  23.285  20.335  1.00 45.75   1  3  
  44  C4*   C A   3      23.523  22.233  20.245  1.00 43.02   1  3  
  45  O4*   C A   3      22.256  22.844  20.453  1.00 36.85   1  3  
  46  C3*   C A   3      23.424  21.557  18.903  1.00 40.14   1  3  
  47  O3*   C A   3      24.121  20.309  18.928  1.00 49.62   1  3  
  48  C2*   C A   3      21.930  21.406  18.661  1.00 53.79   1  3  
  49  C1*   C A   3      21.278  21.966  19.909  1.00 22.18   1  3  
  50  N1    C A   3      20.196  22.889  19.521  1.00 25.44   1  3  
  51  C2    C A   3      18.909  22.584  19.816  1.00 19.81   1  3  
  52  O2    C A   3      18.685  21.512  20.382  1.00 29.92   1  3  
  53  N3    C A   3      17.935  23.447  19.502  1.00 21.59   1  3  
  54  C4    C A   3      18.217  24.603  18.897  1.00 14.01   1  3  
  55  N4    C A   3      17.221  25.499  18.629  1.00 26.88   1  3  
  56  C5    C A   3      19.526  24.945  18.571  1.00 27.59   1  3  
  57  C6    C A   3      20.537  24.048  18.899  1.00 27.05   1  3  
  58  P     G A   4      24.249  19.412  17.617  1.00 44.54   1  4  
  59  O1P   G A   4      24.208  20.296  16.440  1.00 37.36   1  4  
  60  O2P   G A   4      25.420  18.535  17.765  1.00 61.90   1  4  
  61  O5*   G A   4      22.931  18.537  17.670  1.00 32.01   1  4  
  62  C5*   G A   4      22.714  17.625  18.753  1.00 37.89   1  4  
  63  C4*   G A   4      21.393  16.960  18.505  1.00 53.00   1  4  
  64  O4*   G A   4      20.353  17.952  18.496  1.00 38.79   1  4  
  65  C3*   G A   4      21.264  16.229  17.176  1.00 56.72   1  4  
  66  O3*   G A   4      20.284  15.214  17.238  1.00 64.12   1  4  
  67  C2*   G A   4      20.793  17.368  16.288  1.00 40.81   1  4  
  68  C1*   G A   4      19.716  17.901  17.218  1.00 30.52   1  4  
  69  N9    G A   4      19.305  19.281  16.869  1.00 28.53   1  4  
  70  C8    G A   4      20.017  20.263  16.232  1.00 27.82   1  4  
  71  N7    G A   4      19.313  21.394  16.077  1.00 28.01   1  4  
  72  C5    G A   4      18.121  21.100  16.635  1.00 23.22   1  4  
  73  C6    G A   4      16.952  21.904  16.749  1.00 29.21   1  4  
  74  O6    G A   4      16.769  23.057  16.368  1.00 38.58   1  4  
  75  N1    G A   4      15.933  21.214  17.352  1.00 27.94   1  4  
  76  C2    G A   4      15.972  19.930  17.816  1.00 23.44   1  4  
  77  N2    G A   4      14.831  19.416  18.353  1.00 42.64   1  4  
  78  N3    G A   4      17.068  19.179  17.717  1.00 21.56   1  4  
  79  C4    G A   4      18.084  19.825  17.121  1.00 23.44   1  4  
  80  P     A A   5      20.356  13.969  16.245  1.00 57.01   1  5  
  81  O1P   A A   5      20.837  14.423  14.910  1.00 51.96   1  5  
  82  O2P   A A   5      21.116  12.891  16.892  1.00 58.59   1  5  
  83  O5*   A A   5      18.810  13.581  16.161  1.00 47.12   1  5  
  84  C5*   A A   5      18.015  13.569  17.362  1.00 47.67   1  5  
  85  C4*   A A   5      16.672  14.088  16.957  1.00 64.79   1  5  
  86  O4*   A A   5      16.842  15.447  16.561  1.00 47.60   1  5  
  87  C3*   A A   5      16.019  13.393  15.764  1.00 51.50   1  5  
  88  O3*   A A   5      14.762  12.796  16.120  1.00 52.18   1  5  
  89  C2*   A A   5      15.952  14.498  14.696  1.00 45.00   1  5  
  90  C1*   A A   5      15.851  15.732  15.569  1.00 26.88   1  5  
  91  N9    A A   5      16.391  16.916  14.867  1.00 16.69   1  5  
  92  C8    A A   5      17.658  17.103  14.382  1.00 28.14   1  5  
  93  N7    A A   5      17.863  18.346  13.913  1.00 34.85   1  5  
  94  C5    A A   5      16.673  18.953  14.098  1.00 22.49   1  5  
  95  C6    A A   5      16.230  20.279  13.819  1.00 18.12   1  5  
  96  N6    A A   5      17.045  21.222  13.268  1.00 29.30   1  5  
  97  N1    A A   5      14.966  20.578  14.118  1.00 27.61   1  5  
  98  C2    A A   5      14.178  19.652  14.669  1.00 18.53   1  5  
  99  N3    A A   5      14.463  18.392  14.984  1.00 29.16   1  5  
 100  C4    A A   5      15.750  18.110  14.661  1.00 15.08   1  5  
 101  P     A A   6      13.866  12.006  15.063  1.00 43.68   1  6  
 102  O1P   A A   6      14.715  11.499  13.968  1.00 54.20   1  6  
 103  O2P   A A   6      13.028  11.039  15.800  1.00 42.55   1  6  
 104  O5*   A A   6      12.879  13.111  14.480  1.00 28.20   1  6  
 105  C5*   A A   6      11.802  13.597  15.290  1.00 42.29   1  6  
 106  C4*   A A   6      11.111  14.603  14.435  1.00 33.23   1  6  
 107  O4*   A A   6      12.152  15.460  13.962  1.00 41.48   1  6  
 108  C3*   A A   6      10.417  14.070  13.187  1.00 18.16   1  6  
 109  O3*   A A   6       9.007  14.369  13.181  1.00 30.42   1  6  
 110  C2*   A A   6      11.240  14.692  12.061  1.00 52.97   1  6  
 111  C1*   A A   6      11.699  15.974  12.719  1.00 38.93   1  6  
 112  N9    A A   6      12.918  16.526  12.078  1.00 19.06   1  6  
 113  C8    A A   6      14.115  15.899  11.868  1.00 17.83   1  6  
 114  N7    A A   6      15.049  16.714  11.356  1.00 29.55   1  6  
 115  C5    A A   6      14.416  17.901  11.246  1.00 19.88   1  6  
 116  C6    A A   6      14.873  19.187  10.815  1.00 17.26   1  6  
 117  N6    A A   6      16.161  19.418  10.427  1.00 19.85   1  6  
 118  N1    A A   6      13.999  20.191  10.852  1.00 17.93   1  6  
 119  C2    A A   6      12.753  19.962  11.272  1.00 23.00   1  6  
 120  N3    A A   6      12.210  18.824  11.698  1.00 21.37   1  6  
 121  C4    A A   6      13.116  17.823  11.657  1.00 15.93   1  6  
 122  P     T A   7       8.081  14.050  11.915  1.00 40.72   1  7  
 123  O1P   T A   7       8.600  12.894  11.137  1.00 42.53   1  7  
 124  O2P   T A   7       6.668  13.960  12.342  1.00 46.75   1  7  
 125  O5*   T A   7       8.239  15.387  11.076  1.00 35.21   1  7  
 126  C5*   T A   7       7.907  16.635  11.686  1.00 34.88   1  7  
 127  C4*   T A   7       8.162  17.628  10.598  1.00 31.45   1  7  
 128  O4*   T A   7       9.543  17.580  10.279  1.00 46.82   1  7  
 129  C3*   T A   7       7.461  17.284   9.296  1.00 23.76   1  7  
 130  O3*   T A   7       6.251  18.034   9.162  1.00 44.27   1  7  
 131  C2*   T A   7       8.532  17.527   8.223  1.00 26.30   1  7  
 132  C1*   T A   7       9.644  18.209   9.019  1.00 28.96   1  7  
 133  N1    T A   7      11.021  17.903   8.565  1.00 20.47   1  7  
 134  C2    T A   7      11.822  18.923   8.176  1.00 28.01   1  7  
 135  O2    T A   7      11.383  20.077   8.143  1.00 40.01   1  7  
 136  N3    T A   7      13.119  18.641   7.852  1.00 27.94   1  7  
 137  C4    T A   7      13.633  17.372   7.882  1.00 15.14   1  7  
 138  O4    T A   7      14.830  17.222   7.619  1.00 32.54   1  7  
 139  C5    T A   7      12.781  16.325   8.235  1.00 10.83   1  7  
 140  C5M   T A   7      13.269  14.902   8.236  1.00 36.33   1  7  
 141  C6    T A   7      11.465  16.616   8.594  1.00 12.19   1  7  
 142  P     T A   8       5.384  17.990   7.824  1.00 49.10   1  8  
 143  O1P   T A   8       5.458  16.668   7.160  1.00 39.21   1  8  
 144  O2P   T A   8       4.025  18.444   8.180  1.00 41.11   1  8  
 145  O5*   T A   8       6.086  19.118   6.927  1.00 48.80   1  8  
 146  C5*   T A   8       6.146  20.478   7.418  1.00 34.73   1  8  
 147  C4*   T A   8       6.995  21.229   6.438  1.00 28.73   1  8  
 148  O4*   T A   8       8.188  20.458   6.284  1.00 39.07   1  8  
 149  C3*   T A   8       6.418  21.332   5.029  1.00 37.88   1  8  
 150  O3*   T A   8       5.967  22.667   4.696  1.00 52.04   1  8  
 151  C2*   T A   8       7.513  20.718   4.139  1.00 32.80   1  8  
 152  C1*   T A   8       8.736  20.855   5.034  1.00 36.58   1  8  
 153  N1    T A   8       9.823  19.876   4.759  1.00 24.57   1  8  
 154  C2    T A   8      11.086  20.316   4.494  1.00 19.41   1  8  
 155  O2    T A   8      11.324  21.516   4.389  1.00 32.74   1  8  
 156  N3    T A   8      12.094  19.403   4.412  1.00 25.12   1  8  
 157  C4    T A   8      11.876  18.060   4.551  1.00 31.35   1  8  
 158  O4    T A   8      12.858  17.317   4.503  1.00 28.53   1  8  
 159  C5    T A   8      10.569  17.611   4.765  1.00 22.80   1  8  
 160  C5M   T A   8      10.261  16.140   4.896  1.00 24.98   1  8  
 161  C6    T A   8       9.545  18.548   4.904  1.00 20.28   1  8  
 162  P     C A   9       5.531  23.071   3.209  1.00 48.97   1  9  
 163  O1P   C A   9       5.010  21.905   2.470  1.00 51.53   1  9  
 164  O2P   C A   9       4.648  24.244   3.269  1.00 62.33   1  9  
 165  O5*   C A   9       6.926  23.547   2.611  1.00 43.99   1  9  
 166  C5*   C A   9       7.636  24.627   3.249  1.00 50.86   1  9  
 167  C4*   C A   9       8.897  24.853   2.457  1.00 46.66   1  9  
 168  O4*   C A   9       9.638  23.627   2.448  1.00 42.69   1  9  
 169  C3*   C A   9       8.717  25.240   0.998  1.00 56.96   1  9  
 170  O3*   C A   9       9.470  26.414   0.667  1.00 63.54   1  9  
 171  C2*   C A   9       9.126  23.965   0.253  1.00 50.41   1  9  
 172  C1*   C A   9      10.241  23.483   1.157  1.00 41.08   1  9  
 173  N1    C A   9      10.524  22.022   1.015  1.00 37.23   1  9  
 174  C2    C A   9      11.814  21.603   0.840  1.00 40.54   1  9  
 175  O2    C A   9      12.691  22.447   0.670  1.00 43.89   1  9  
 176  N3    C A   9      12.106  20.297   0.873  1.00 32.57   1  9  
 177  C4    C A   9      11.141  19.395   1.046  1.00 24.65   1  9  
 178  N4    C A   9      11.461  18.075   1.089  1.00 27.84   1  9  
 179  C5    C A   9       9.803  19.775   1.177  1.00 17.61   1  9  
 180  C6    C A   9       9.499  21.133   1.167  1.00 30.63   1  9  
 181  P     G A  10       9.055  27.333  -0.581  1.00 65.48   1 10  
 182  O1P   G A  10       7.632  27.106  -0.947  1.00 45.71   1 10  
 183  O2P   G A  10       9.496  28.717  -0.258  1.00 59.09   1 10  
 184  O5*   G A  10       9.954  26.765  -1.771  1.00 70.30   1 10  
 185  C5*   G A  10      11.382  26.940  -1.720  1.00 71.73   1 10  
 186  C4*   G A  10      11.972  26.090  -2.802  1.00 58.69   1 10  
 187  O4*   G A  10      11.802  24.724  -2.404  1.00 41.03   1 10  
 188  C3*   G A  10      11.327  26.178  -4.188  1.00 45.61   1 10  
 189  O3*   G A  10      12.311  26.096  -5.214  1.00 52.70   1 10  
 190  C2*   G A  10      10.414  24.962  -4.186  1.00 36.02   1 10  
 191  C1*   G A  10      11.429  24.028  -3.587  1.00 50.90   1 10  
 192  N9    G A  10      10.890  22.713  -3.200  1.00 45.86   1 10  
 193  C8    G A  10       9.616  22.315  -2.910  1.00 44.49   1 10  
 194  N7    G A  10       9.541  21.009  -2.613  1.00 39.96   1 10  
 195  C5    G A  10      10.818  20.588  -2.718  1.00 38.99   1 10  
 196  C6    G A  10      11.376  19.292  -2.511  1.00 35.78   1 10  
 197  O6    G A  10      10.813  18.252  -2.179  1.00 34.90   1 10  
 198  N1    G A  10      12.729  19.299  -2.720  1.00 23.54   1 10  
 199  C2    G A  10      13.498  20.365  -3.082  1.00  8.73   1 10  
 200  N2    G A  10      14.834  20.169  -3.237  1.00 23.15   1 10  
 201  N3    G A  10      12.982  21.573  -3.267  1.00 24.68   1 10  
 202  C4    G A  10      11.656  21.601  -3.061  1.00 31.53   1 10  
 203  P     C A  11      12.763  27.421  -5.980  1.00 60.62   1 11  
 204  O1P   C A  11      11.886  27.542  -7.164  1.00 52.44   1 11  
 205  O2P   C A  11      12.796  28.572  -5.049  1.00 63.74   1 11  
 206  O5*   C A  11      14.272  27.086  -6.366  1.00 57.57   1 11  
 207  C5*   C A  11      15.275  27.108  -5.318  1.00 54.70   1 11  
 208  C4*   C A  11      16.222  25.946  -5.510  1.00 72.51   1 11  
 209  O4*   C A  11      15.443  24.754  -5.397  1.00 47.18   1 11  
 210  C3*   C A  11      16.942  25.827  -6.848  1.00 29.82   1 11  
 211  O3*   C A  11      18.340  25.511  -6.701  1.00 43.53   1 11  
 212  C2*   C A  11      16.118  24.767  -7.578  1.00 51.34   1 11  
 213  C1*   C A  11      15.856  23.836  -6.414  1.00 30.07   1 11  
 214  N1    C A  11      14.672  22.975  -6.637  1.00 23.25   1 11  
 215  C2    C A  11      14.802  21.628  -6.529  1.00 20.38   1 11  
 216  O2    C A  11      15.924  21.178  -6.314  1.00 38.77   1 11  
 217  N3    C A  11      13.723  20.842  -6.627  1.00 15.92   1 11  
 218  C4    C A  11      12.515  21.373  -6.836  1.00 15.82   1 11  
 219  N4    C A  11      11.410  20.574  -6.872  1.00 28.04   1 11  
 220  C5    C A  11      12.348  22.744  -6.978  1.00 26.17   1 11  
 221  C6    C A  11      13.470  23.558  -6.869  1.00 35.50   1 11  
 222  P     G A  12      19.331  25.774  -7.925  1.00 55.98   1 12  
 223  O1P   G A  12      18.763  26.851  -8.758  1.00 44.26   1 12  
 224  O2P   G A  12      20.704  25.976  -7.408  1.00 45.83   1 12  
 225  O5*   G A  12      19.302  24.412  -8.763  1.00 62.63   1 12  
 226  C5*   G A  12      20.109  23.284  -8.359  1.00 69.50   1 12  
 227  C4*   G A  12      19.748  22.167  -9.299  1.00 39.92   1 12  
 228  O4*   G A  12      18.350  21.969  -9.139  1.00 32.00   1 12  
 229  C3*   G A  12      19.921  22.404 -10.815  1.00 50.39   1 12  
 230  O3*   G A  12      20.985  21.635 -11.401  1.00 64.13   1 12  
 231  C2*   G A  12      18.535  22.062 -11.381  1.00 36.18   1 12  
 232  C1*   G A  12      17.965  21.200 -10.269  1.00 24.79   1 12  
 233  N9    G A  12      16.493  21.220 -10.265  1.00 28.44   1 12  
 234  C8    G A  12      15.663  22.289 -10.478  1.00 31.85   1 12  
 235  N7    G A  12      14.368  21.958 -10.390  1.00 38.26   1 12  
 236  C5    G A  12      14.388  20.640 -10.102  1.00 28.99   1 12  
 237  C6    G A  12      13.301  19.742  -9.856  1.00 42.63   1 12  
 238  O6    G A  12      12.091  19.967  -9.857  1.00 49.17   1 12  
 239  N1    G A  12      13.750  18.466  -9.625  1.00 40.15   1 12  
 240  C2    G A  12      15.042  18.043  -9.605  1.00 33.42   1 12
 241  N2    G A  12      15.259  16.717  -9.406  1.00 40.53   1 12
 242  N3    G A  12      16.061  18.885  -9.792  1.00 37.34   1 12
 243  C4    G A  12      15.660  20.156 -10.027  1.00 31.14   1 12
 245  O5*   C B  13       7.458  11.884  -9.070  1.00 66.23   1  1
 246  C5*   C B  13       8.252  10.968  -9.854  1.00 71.49   1  1
 247  C4*   C B  13       9.714  11.141  -9.512  1.00 56.82   1  1
 248  O4*   C B  13      10.144  12.455  -9.908  1.00 57.92   1  1
 249  C3*   C B  13      10.103  10.989  -8.055  1.00 34.34   1  1
 250  O3*   C B  13      11.293  10.221  -7.904  1.00 42.11   1  1
 251  C2*   C B  13      10.254  12.437  -7.607  1.00 29.08   1  1
 252  C1*   C B  13      10.896  13.044  -8.837  1.00 38.40   1  1
 253  N1    C B  13      10.575  14.487  -8.944  1.00 34.33   1  1
 254  C2    C B  13      11.559  15.430  -9.006  1.00 22.98   1  1
 255  O2    C B  13      12.725  15.066  -8.932  1.00 50.83   1  1
 256  N3    C B  13      11.246  16.714  -9.193  1.00 37.14   1  1
 257  C4    C B  13       9.980  17.088  -9.334  1.00 42.60   1  1
 258  N4    C B  13       9.698  18.395  -9.589  1.00 54.91   1  1
 259  C5    C B  13       8.939  16.162  -9.274  1.00 56.67   1  1
 260  C6    C B  13       9.265  14.824  -9.080  1.00 49.21   1  1
 261  P     G B  14      11.602   9.510  -6.502  1.00 60.42   1  2
 262  O1P   G B  14      10.644  10.010  -5.494  1.00 46.07   1  2
 263  O2P   G B  14      11.666   8.032  -6.664  1.00 57.44   1  2
 264  O5*   G B  14      13.051  10.094  -6.177  1.00 50.94   1  2
 265  C5*   G B  14      14.100  10.021  -7.156  1.00 34.84   1  2
 266  C4*   G B  14      15.113  10.992  -6.657  1.00 48.06   1  2
 267  O4*   G B  14      14.556  12.300  -6.755  1.00 37.01   1  2
 268  C3*   G B  14      15.445  10.806  -5.189  1.00 50.58   1  2
 269  O3*   G B  14      16.836  10.560  -5.013  1.00 51.98   1  2
 270  C2*   G B  14      14.937  12.100  -4.529  1.00 40.32   1  2
 271  C1*   G B  14      15.058  13.086  -5.671  1.00 46.69   1  2
 272  N9    G B  14      14.036  14.140  -5.536  1.00 29.17   1  2
 273  C8    G B  14      12.710  13.957  -5.259  1.00 23.48   1  2
 274  N7    G B  14      12.016  15.103  -5.269  1.00 37.54   1  2
 275  C5    G B  14      12.937  16.041  -5.558  1.00 26.27   1  2
 276  C6    G B  14      12.761  17.451  -5.710  1.00 40.82   1  2
 277  O6    G B  14      11.723  18.111  -5.630  1.00 44.39   1  2
 278  N1    G B  14      13.952  18.079  -5.973  1.00 19.52   1  2
 279  C2    G B  14      15.171  17.485  -6.107  1.00 18.48   1  2
 280  N2    G B  14      16.244  18.292  -6.325  1.00 36.58   1  2
 281  N3    G B  14      15.329  16.161  -5.986  1.00 46.96   1  2
 282  C4    G B  14      14.179  15.499  -5.721  1.00 35.70   1  2
 283  P     C B  15      17.478  10.380  -3.569  1.00 46.26   1  3
 284  O1P   C B  15      16.427   9.940  -2.633  1.00 40.43   1  3
 285  O2P   C B  15      18.665   9.516  -3.729  1.00 46.07   1  3
 286  O5*   C B  15      17.957  11.865  -3.208  1.00 40.97   1  3
 287  C5*   C B  15      18.963  12.531  -3.996  1.00 28.78   1  3
 288  C4*   C B  15      18.936  13.958  -3.536  1.00 32.84   1  3
 289  O4*   C B  15      17.592  14.409  -3.622  1.00 37.24   1  3
 290  C3*   C B  15      19.253  14.139  -2.066  1.00 43.98   1  3
 291  O3*   C B  15      20.659  14.219  -1.858  1.00 40.90   1  3
 292  C2*   C B  15      18.520  15.417  -1.728  1.00 36.26   1  3
 293  C1*   C B  15      17.545  15.602  -2.872  1.00 20.54   1  3
 294  N1    C B  15      16.145  15.696  -2.428  1.00 23.10   1  3
 295  C2    C B  15      15.507  16.886  -2.558  1.00 32.12   1  3
 296  O2    C B  15      16.162  17.846  -2.957  1.00 30.04   1  3
 297  N3    C B  15      14.209  16.983  -2.264  1.00 32.94   1  3
 298  C4    C B  15      13.536  15.919  -1.825  1.00 16.43   1  3
 299  N4    C B  15      12.205  16.017  -1.553  1.00 34.91   1  3
 300  C5    C B  15      14.164  14.689  -1.652  1.00 22.75   1  3
 301  C6    C B  15      15.509  14.584  -1.979  1.00 26.42   1  3
 302  P     G B  16      21.304  14.529  -0.436  1.00 42.39   1  4
 303  O1P   G B  16      20.488  13.954   0.650  1.00 51.09   1  4
 304  O2P   G B  16      22.696  14.087  -0.524  1.00 60.41   1  4
 305  O5*   G B  16      21.306  16.117  -0.363  1.00 45.08   1  4
 306  C5*   G B  16      22.177  16.876  -1.212  1.00 33.20   1  4
 307  C4*   G B  16      21.739  18.292  -1.021  1.00 24.95   1  4
 308  O4*   G B  16      20.305  18.225  -1.048  1.00 32.83   1  4
 309  C3*   G B  16      22.101  18.959   0.293  1.00 41.12   1  4
 310  O3*   G B  16      22.592  20.293   0.097  1.00 53.45   1  4
 311  C2*   G B  16      20.820  18.829   1.121  1.00 28.93   1  4
 312  C1*   G B  16      19.765  18.985   0.046  1.00 37.44   1  4
 313  N9    G B  16      18.513  18.299   0.468  1.00 17.75   1  4
 314  C8    G B  16      18.363  17.062   1.039  1.00 17.96   1  4
 315  N7    G B  16      17.080  16.744   1.281  1.00 24.14   1  4
 316  C5    G B  16      16.400  17.832   0.868  1.00  9.96   1  4
 317  C6    G B  16      14.996  18.090   0.882  1.00 18.10   1  4
 318  O6    G B  16      14.082  17.378   1.280  1.00 31.13   1  4
 319  N1    G B  16      14.712  19.349   0.418  1.00 17.72   1  4
 320  C2    G B  16      15.606  20.268  -0.027  1.00 16.23   1  4
 321  N2    G B  16      15.134  21.493  -0.382  1.00 33.42   1  4
 322  N3    G B  16      16.912  20.017  -0.072  1.00 26.37   1  4
 323  C4    G B  16      17.236  18.794   0.384  1.00 31.72   1  4
 324  P     A B  17      22.904  21.238   1.339  1.00 46.87   1  5
 325  O1P   A B  17      23.104  20.390   2.538  1.00 46.81   1  5
 326  O2P   A B  17      23.994  22.183   1.025  1.00 47.75   1  5
 327  O5*   A B  17      21.577  22.107   1.390  1.00 39.51   1  5
 328  C5*   A B  17      21.216  22.833   0.200  1.00 30.37   1  5
 329  C4*   A B  17      20.101  23.788   0.484  1.00 35.43   1  5
 330  O4*   A B  17      18.913  23.054   0.816  1.00 43.05   1  5
 331  C3*   A B  17      20.347  24.743   1.633  1.00 44.50   1  5
 332  O3*   A B  17      19.732  26.010   1.411  1.00 78.59   1  5
 333  C2*   A B  17      19.752  23.945   2.791  1.00 44.42   1  5
 334  C1*   A B  17      18.497  23.393   2.145  1.00 42.55   1  5
 335  N9    A B  17      18.079  22.095   2.758  1.00 34.56   1  5
 336  C8    A B  17      18.847  21.020   3.133  1.00 20.07   1  5
 337  N7    A B  17      18.114  19.984   3.584  1.00 27.60   1  5
 338  C5    A B  17      16.842  20.424   3.488  1.00 18.80   1  5
 339  C6    A B  17      15.577  19.817   3.786  1.00 32.58   1  5
 340  N6    A B  17      15.448  18.537   4.242  1.00 29.54   1  5
 341  N1    A B  17      14.482  20.557   3.593  1.00 35.01   1  5
 342  C2    A B  17      14.597  21.801   3.118  1.00 36.47   1  5
 343  N3    A B  17      15.700  22.472   2.783  1.00 38.96   1  5
 344  C4    A B  17      16.791  21.706   3.002  1.00 28.24   1  5
 345  P     A B  18      19.803  27.141   2.526  1.00 46.11   1  6
 346  O1P   A B  18      20.953  26.858   3.426  1.00 43.48   1  6
 347  O2P   A B  18      19.796  28.478   1.888  1.00 49.20   1  6
 348  O5*   A B  18      18.396  26.939   3.241  1.00 40.83   1  6
 349  C5*   A B  18      17.203  27.028   2.452  1.00 40.72   1  6
 350  C4*   A B  18      16.035  26.958   3.388  1.00 66.52   1  6
 351  O4*   A B  18      15.856  25.612   3.850  1.00 44.25   1  6
 352  C3*   A B  18      16.101  27.861   4.615  1.00 63.34   1  6
 353  O3*   A B  18      14.890  28.608   4.757  1.00 55.65   1  6
 354  C2*   A B  18      16.368  26.844   5.724  1.00 34.49   1  6
 355  C1*   A B  18      15.561  25.655   5.243  1.00 29.45   1  6
 356  N9    A B  18      16.104  24.373   5.755  1.00 20.03   1  6
 357  C8    A B  18      17.411  23.967   5.830  1.00 16.51   1  6
 358  N7    A B  18      17.539  22.706   6.276  1.00 20.58   1  6
 359  C5    A B  18      16.266  22.309   6.480  1.00 21.66   1  6
 360  C6    A B  18      15.715  21.073   6.933  1.00 17.93   1  6
 361  N6    A B  18      16.483  19.994   7.243  1.00 20.37   1  6
 362  N1    A B  18      14.389  20.994   7.036  1.00 20.81   1  6
 363  C2    A B  18      13.636  22.041   6.708  1.00 26.77   1  6
 364  N3    A B  18      14.019  23.234   6.265  1.00 26.83   1  6
 365  C4    A B  18      15.367  23.291   6.174  1.00 27.48   1  6
 366  P     T B  19      14.604  29.545   6.020  1.00 48.40   1  7
 367  O1P   T B  19      15.852  29.836   6.749  1.00 44.42   1  7
 368  O2P   T B  19      13.792  30.696   5.582  1.00 50.18   1  7
 369  O5*   T B  19      13.633  28.628   6.885  1.00 53.86   1  7
 370  C5*   T B  19      12.398  28.171   6.303  1.00 55.04   1  7
 371  C4*   T B  19      11.809  27.217   7.302  1.00 44.86   1  7
 372  O4*   T B  19      12.767  26.184   7.534  1.00 48.52   1  7
 373  C3*   T B  19      11.515  27.822   8.669  1.00 41.77   1  7
 374  O3*   T B  19      10.103  27.952   8.891  1.00 57.02   1  7
 375  C2*   T B  19      12.267  26.906   9.630  1.00 39.28   1  7
 376  C1*   T B  19      12.426  25.645   8.799  1.00 27.68   1  7
 377  N1    T B  19      13.609  24.850   9.205  1.00 21.67   1  7
 378  C2    T B  19      13.442  23.575   9.656  1.00 31.71   1  7
 379  O2    T B  19      12.311  23.101   9.802  1.00 36.00   1  7
 380  N3    T B  19      14.551  22.825   9.913  1.00 24.66   1  7
 381  C4    T B  19      15.815  23.321   9.777  1.00 40.64   1  7
 382  O4    T B  19      16.755  22.570  10.029  1.00 31.47   1  7
 383  C5    T B  19      15.972  24.647   9.362  1.00 31.79   1  7
 384  C5M   T B  19      17.345  25.239   9.234  1.00 30.05   1  7
 385  C6    T B  19      14.844  25.405   9.048  1.00 14.35   1  7
 386  P     T B  20       9.513  28.533  10.260  1.00 48.24   1  8
 387  O1P   T B  20      10.455  29.513  10.841  1.00 53.39   1  8
 388  O2P   T B  20       8.145  29.007   9.998  1.00 41.28   1  8
 389  O5*   T B  20       9.395  27.223  11.153  1.00 36.57   1  8
 390  C5*   T B  20       8.576  26.148  10.664  1.00 50.41   1  8
 391  C4*   T B  20       8.655  25.060  11.678  1.00 32.08   1  8
 392  O4*   T B  20      10.003  24.615  11.764  1.00 48.38   1  8
 393  C3*   T B  20       8.272  25.471  13.087  1.00 29.99   1  8
 394  O3*   T B  20       7.199  24.657  13.553  1.00 45.14   1  8
 395  C2*   T B  20       9.586  25.307  13.860  1.00 32.42   1  8
 396  C1*   T B  20      10.190  24.148  13.089  1.00 39.56   1  8
 397  N1    T B  20      11.660  24.070  13.205  1.00 20.36   1  8
 398  C2    T B  20      12.257  22.880  13.486  1.00 27.55   1  8
 399  O2    T B  20      11.583  21.866  13.691  1.00 38.33   1  8
 400  N3    T B  20      13.620  22.829  13.497  1.00 29.60   1  8
 401  C4    T B  20      14.402  23.914  13.225  1.00 30.11   1  8
 402  O4    T B  20      15.625  23.764  13.252  1.00 32.92   1  8
 403  C5    T B  20      13.774  25.126  12.933  1.00 24.11   1  8
 404  C5M   T B  20      14.563  26.358  12.612  1.00 23.96   1  8
 405  C6    T B  20      12.385  25.187  12.926  1.00 19.78   1  8
 406  P     C B  21       6.594  24.823  15.016  1.00 54.73   1  9
 407  O1P   C B  21       6.870  26.189  15.511  1.00 65.53   1  9
 408  O2P   C B  21       5.169  24.424  14.987  1.00 53.98   1  9
 409  O5*   C B  21       7.409  23.731  15.839  1.00 50.67   1  9
 410  C5*   C B  21       7.331  22.352  15.433  1.00 60.86   1  9
 411  C4*   C B  21       8.100  21.598  16.461  1.00 40.86   1  9
 412  O4*   C B  21       9.478  21.902  16.263  1.00 36.88   1  9
 413  C3*   C B  21       7.766  22.045  17.879  1.00 53.80   1  9
 414  O3*   C B  21       7.036  21.041  18.611  1.00 79.04   1  9
 415  C2*   C B  21       9.123  22.414  18.469  1.00 48.43   1  9
 416  C1*   C B  21      10.107  21.743  17.523  1.00 36.51   1  9
 417  N1    C B  21      11.328  22.556  17.331  1.00 24.72   1  9
 418  C2    C B  21      12.534  21.939  17.329  1.00 30.96   1  9
 419  O2    C B  21      12.560  20.731  17.579  1.00 34.53   1  9
 420  N3    C B  21      13.639  22.639  17.035  1.00 31.69   1  9
 421  C4    C B  21      13.560  23.938  16.739  1.00 21.53   1  9
 422  N4    C B  21      14.685  24.628  16.404  1.00 23.72   1  9
 423  C5    C B  21      12.338  24.609  16.736  1.00 30.74   1  9
 424  C6    C B  21      11.193  23.878  17.035  1.00 27.58   1  9
 425  P     G B  22       6.509  21.324  20.099  1.00 56.50   1 10
 426  O1P   G B  22       6.235  22.774  20.306  1.00 53.84   1 10
 427  O2P   G B  22       5.387  20.397  20.396  1.00 50.81   1 10
 428  O5*   G B  22       7.767  20.924  20.993  1.00 66.30   1 10
 429  C5*   G B  22       8.216  19.559  21.073  1.00 73.42   1 10
 430  C4*   G B  22       9.422  19.557  21.977  1.00 42.96   1 10
 431  O4*   G B  22      10.493  20.260  21.319  1.00 52.87   1 10
 432  C3*   G B  22       9.267  20.267  23.325  1.00 38.51   1 10
 433  O3*   G B  22      10.088  19.657  24.293  1.00 60.28   1 10
 434  C2*   G B  22       9.751  21.670  22.990  1.00 22.00   1 10
 435  C1*   G B  22      10.988  21.226  22.256  1.00 24.85   1 10
 436  N9    G B  22      11.599  22.357  21.543  1.00 25.91   1 10
 437  C8    G B  22      11.037  23.545  21.159  1.00 23.91   1 10
 438  N7    G B  22      11.921  24.362  20.566  1.00 39.18   1 10
 439  C5    G B  22      13.072  23.653  20.580  1.00 25.66   1 10
 440  C6    G B  22      14.370  24.003  20.102  1.00 28.34   1 10
 441  O6    G B  22      14.747  25.057  19.585  1.00 31.85   1 10
 442  N1    G B  22      15.268  22.983  20.308  1.00 25.22   1 10
 443  C2    G B  22      15.023  21.776  20.891  1.00 11.07   1 10
 444  N2    G B  22      16.066  20.914  21.038  1.00 25.92   1 10
 445  N3    G B  22      13.815  21.452  21.350  1.00 19.05   1 10
 446  C4    G B  22      12.902  22.429  21.151  1.00 23.69   1 10
 447  P     C B  23       9.477  18.627  25.340  1.00 55.93   1 11
 448  O1P   C B  23       8.670  19.409  26.312  1.00 41.61   1 11
 449  O2P   C B  23       8.767  17.534  24.627  1.00 45.14   1 11
 450  O5*   C B  23      10.807  18.067  26.034  1.00 59.70   1 11
 451  C5*   C B  23      11.688  17.170  25.310  1.00 63.13   1 11
 452  C4*   C B  23      13.115  17.573  25.593  1.00 27.86   1 11
 453  O4*   C B  23      13.284  18.804  24.893  1.00 50.51   1 11
 454  C3*   C B  23      13.441  17.879  27.059  1.00 46.45   1 11
 455  O3*   C B  23      14.341  16.938  27.677  1.00 57.21   1 11
 456  C2*   C B  23      13.928  19.322  27.025  1.00 68.01   1 11
 457  C1*   C B  23      14.312  19.508  25.568  1.00 32.05   1 11
 458  N1    C B  23      14.144  20.932  25.170  1.00 23.28   1 11
 459  C2    C B  23      15.199  21.595  24.630  1.00 20.62   1 11
 460  O2    C B  23      16.257  20.984  24.504  1.00 29.62   1 11
 461  N3    C B  23      15.067  22.877  24.257  1.00 39.00   1 11
 462  C4    C B  23      13.898  23.510  24.404  1.00 30.44   1 11
 463  N4    C B  23      13.771  24.813  24.018  1.00 34.66   1 11
 464  C5    C B  23      12.795  22.866  24.967  1.00 27.74   1 11
 465  C6    C B  23      12.935  21.540  25.359  1.00 24.58   1 11
 466  P     G B  24      14.658  17.064  29.247  1.00 53.70   1 12
 467  O1P   G B  24      13.633  17.912  29.920  1.00 36.06   1 12
 468  O2P   G B  24      14.863  15.717  29.825  1.00 61.79   1 12
 469  O5*   G B  24      16.033  17.880  29.284  1.00 34.06   1 12
 470  C5*   G B  24      17.243  17.320  28.742  1.00 46.57   1 12
 471  C4*   G B  24      18.208  18.464  28.758  1.00 50.89   1 12
 472  O4*   G B  24      17.716  19.428  27.829  1.00 32.02   1 12
 473  C3*   G B  24      18.230  19.236  30.058  1.00 30.38   1 12
 474  O3*   G B  24      18.978  18.583  31.084  1.00 61.06   1 12
 475  C2*   G B  24      18.885  20.519  29.578  1.00 53.33   1 12
 476  C1*   G B  24      18.276  20.693  28.188  1.00 35.03   1 12
 477  N9    G B  24      17.164  21.659  28.139  1.00 30.25   1 12
 478  C8    G B  24      15.874  21.536  28.580  1.00 30.86   1 12
 479  N7    G B  24      15.129  22.614  28.308  1.00 44.08   1 12
 480  C5    G B  24      15.990  23.436  27.673  1.00 16.87   1 12
 481  C6    G B  24      15.765  24.729  27.117  1.00 19.36   1 12
 482  O6    G B  24      14.719  25.373  27.067  1.00 33.30   1 12
 483  N1    G B  24      16.926  25.257  26.604  1.00 15.78   1 12
 484  C2    G B  24      18.157  24.666  26.579  1.00 11.92   1 12
 485  N2    G B  24      19.208  25.386  26.096  1.00 29.76   1 12
 486  N3    G B  24      18.350  23.438  27.053  1.00 21.95   1 12
 487  C4    G B  24      17.231  22.893  27.570  1.00 13.89   1 12
 489  O1  HOH S  25      19.736  30.706  18.656  1.00 51.86   2 .
 490  O2  HOH S  26      14.354  27.683  16.369  1.00 40.92   2 .
 491  O3  HOH S  27       9.864  22.509   9.123  1.00 39.67   2 .
 492  O4  HOH S  28      19.526  19.144   7.481  1.00 51.15   2 .
 493  O5  HOH S  29      25.754  12.744  -1.835  1.00 51.80   2 .
 494  O6  HOH S  30       7.478  20.604  -9.000  1.00 44.82   2 .
 495  O7  HOH S  31      10.879  26.039  -8.906  1.00 47.07   2 .
 496  O8  HOH S  32      18.320  24.816  14.948  1.00 47.72   2 .
 497  O9  HOH S  33       9.012  24.586   7.009  1.00 43.42   2 .
 498  O10 HOH S  34      10.152  19.917  13.381  1.00 48.04   2 .
 499  O11 HOH S  35       7.764  21.397  11.075  1.00 41.41   2 .
 500  O12 HOH S  36       9.821  13.442   8.572  1.00 45.76   2 .
 501  O13 HOH S  37      13.239  14.428   2.049  1.00 55.54   2 .
 502  O14 HOH S  38       8.915  15.602  -3.388  1.00 50.97   2 .
 503  O15 HOH S  39      17.505  26.340 -10.581  1.00 51.90   2 .
 504  O16 HOH S  40      28.496  23.515  18.349  1.00 45.37   2 .
 505  O17 HOH S  41      11.346  24.175   4.920  1.00 45.03   2 .
 506  O18 HOH S  42      12.601  23.000  29.167  1.00 51.36   2 .
 507  O19 HOH S  43      10.440  25.542  24.443  1.00 56.79   2 .
 508  O20 HOH S  44      16.979  28.689  16.284  1.00 50.41   2 .
 509  O21 HOH S  45       4.794  22.966  13.368  1.00 45.95   2 .
 510  O22 HOH S  46       4.208  25.591  10.828  1.00 51.06   2 .
 511  O23 HOH S  47       6.362  24.374   9.188  1.00 51.85   2 .
 512  O24 HOH S  48       7.688  28.411   7.883  1.00 49.33   2 .
 513  O25 HOH S  49      18.379  17.074   4.809  1.00 50.72   2 .
 514  O26 HOH S  50       9.098  16.119   1.277  1.00 51.80   2 .
 515  O27 HOH S  51      26.464  23.826   1.396  1.00 53.21   2 .
 516  O28 HOH S  52      11.014  11.318  -2.909  1.00 51.36   2 .
 517  O29 HOH S  53       9.476  27.782  26.498  1.00 60.04   2 .
 518  O30 HOH S  54      16.488  29.195  19.861  1.00 54.92   2 .
 519  O31 HOH S  55      22.078  25.894  15.396  1.00 62.20   2 .
 520  O32 HOH S  56       5.522  27.411   9.017  1.00 62.36   2 .
 521  O33 HOH S  57      18.456  28.409   8.821  1.00 59.63   2 .
 522  O34 HOH S  58       7.133  14.448   4.647  1.00 57.15   2 .
 523  O35 HOH S  59      22.610  15.544   3.846  1.00 57.52   2 .
 524  O36 HOH S  60      24.407  13.162   2.229  1.00 52.30   2 .
 525  O37 HOH S  61       7.988  11.556  -2.976  1.00 59.14   2 .
 526  O38 HOH S  62      14.095  28.151  21.614  1.00 53.85   2 .
 527  O39 HOH S  63      14.213  27.722  18.905  1.00 57.29   2 .
 528  O40 HOH S  64      27.164  31.710  20.331  1.00 56.84   2 .
 529  O41 HOH S  65      15.295  11.873  12.209  1.00 57.34   2 .
 530  O42 HOH S  66      18.180  16.604   9.966  1.00 61.52   2 .
 531  O43 HOH S  67       6.216  17.035   1.672  1.00 62.91   2 .
 532  O44 HOH S  68      19.101  11.433   1.080  1.00 59.79   2 .
 533  O45 HOH S  69      12.607  10.967   0.261  1.00 60.87   2 .
 534  O46 HOH S  70       7.055  25.519  -2.053  1.00 55.96   2 .
 535  O47 HOH S  71      15.062  26.024  -0.766  1.00 56.35   2 .
 536  O48 HOH S  72      16.380   6.413  -4.784  1.00 59.07   2 .
 537  O49 HOH S  73      14.059   5.751  -6.198  1.00 56.68   2 .
 538  O50 HOH S  74      12.416  31.549  23.685  1.00 68.40   2 .
 539  O51 HOH S  75       9.613  17.039  29.793  1.00 63.48   2 .
 540  O52 HOH S  76      11.492  29.103  20.090  1.00 67.46   2 .
 541  O53 HOH S  77      14.220  29.189  20.392  1.00 48.22   2 .
 542  O54 HOH S  78       6.138  19.149  13.844  1.00 62.26   2 .
 543  O55 HOH S  79      17.315   9.638  13.392  1.00 65.70   2 .
 544  O56 HOH S  80      18.951  25.757  12.989  1.00 66.47   2 .
 545  O57 HOH S  81      20.460  18.861  12.664  1.00 63.00   2 .
 546  O58 HOH S  82       3.529  19.338  12.599  1.00 65.32   2 .
 547  O59 HOH S  83      25.276  15.890  -1.301  1.00 64.53   2 .
 548  O60 HOH S  84       3.788   7.844  -9.406  1.00 63.59   2 .
 549  O61 HOH S  85      12.989  29.901  -9.282  1.00 64.97   2 .
 550  O62 HOH S  86      17.510  30.569  18.702  1.00 61.79   2 .
 551  O63 HOH S  87      25.377  12.891  19.011  1.00 73.80   2 .
 552  O64 HOH S  88      13.610  15.742  18.593  1.00 69.48   2 .
 553  O65 HOH S  89      18.012  32.598  15.262  1.00 67.52   2 .
 554  O66 HOH S  90       2.622  23.030  10.332  1.00 68.01   2 .
 555  O67 HOH S  91      19.701  22.518   9.511  1.00 70.25   2 .
 556  O68 HOH S  92       8.723  13.216   6.359  1.00 70.66   2 .
 557  O69 HOH S  93      19.727  29.488   6.155  1.00 69.43   2 .
 558  O70 HOH S  94      17.241  11.563   4.511  1.00 72.18   2 .
 559  O71 HOH S  95      26.545  19.404  -1.091  1.00 70.14   2 .
 560  O72 HOH S  96       9.697  18.315  14.885  1.00 69.10   2 .
 561  O73 HOH S  97      18.779  13.814  11.704  1.00 71.14   2 .
 562  O74 HOH S  98      14.292  25.159   2.287  1.00 68.44   2 .
 563  O75 HOH S  99      12.227  25.192 -10.299  1.00 70.46   2 .
 564  O76 HOH S 100      12.292  30.291  27.102  1.00 73.04   2 .
 565  O77 HOH S 101       9.396  27.092  16.993  1.00 72.98   2 .
 566  O78 HOH S 102      20.170  23.000  12.999  1.00 73.63   2 .
 567  O79 HOH S 103      19.987  21.691   6.802  1.00 72.66   2 .
 568  O80 HOH S 104      18.692  31.584   4.596  1.00 72.98   2 .


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

_atom_sites.entry_id                              BDL001
_atom_sites.fract_transf_matrix[1][1]             0.040209
_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]             0.015106




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

_cell.entry_id                BDL001
_cell.length_a                24.870                 
_cell.length_b                40.390                 
_cell.length_c                66.200                 
_cell.angle_alpha             90.00                 
_cell.angle_beta              90.00                 
_cell.angle_gamma             90.00                

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

loop_
_chem_comp.id              
_chem_comp.name            
A   ADENINE
T   THYMINE
C   CYTOSINE
G   GUANINE
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  
;
Structure of a B-DNA Dodecamer. Conformation and Dynamics
;
US  'Proc.Natl.Acad.Sci.U.S.A.' 78  2179 1981 2183 PNASA6 0027-8424 
2
;
Kinematic Model for B-DNA
;
US 'Proc.Natl.Acad.Sci.U.S.A.' 78   7318 1981  7322  PNASA6 0027-8424 
3
;
Structure of a B-DNA Dodecamer. II. Influence of
Base Sequence on Helix Structure
;
UK 'J.Mol.Biol.' 149   761 1981   786 JMOBAK 0022-2836 
4
;
Structure of a B-DNA Dodecamer. III. Geometry of Hydration
;
UK 'J.Mol.Biol.' 151   535 1981   556 JMOBAK 0022-2836 
5
;
Crystal Structure Analysis of a Complete Turn of B-DNA
;
UK 'Nature' 287   755 1980   758   NATUAS 0028-0836 

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

loop_
_citation_author.citation_id                   
_citation_author.name                          
primary 'Drew, H.R.' 
primary 'Wing, R.M.'
primary 'Takano, T.'
primary 'Broka, C.'
primary 'Tanaka, S.'
primary 'Itakura, K.'
primary 'Dickerson, R.E.'
2 'Dickerson, R.E.'
2 'Drew, H.R.'
3 'Dickerson, R.E.'
3 'Drew, H.R.'
4 'Drew, H.R.'
4 'Dickerson, R.E.'
5 'Wing, R.'
5 'Drew, H.R.'
5 'Takano, T.'
5 'Broka, C.'
5 'Tanaka, S.'
5 'Itakura, K.'
5 'Dickerson, R.E.'


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

_computing.entry_id                BDL001
_computing.structure_refinement    'JACK-LEVITT'

############
## 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.number_of_monomers
_entity_poly.type
1 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.temp                      290.0

#############################
## 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 'MG Acetate'
1 2 1 'Spermine HCL'
1 3 2 'MPD'


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

_struct.entry_id       BDL001
_struct.title          
;
5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', 290 K
;

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

_struct_keywords.entry_id       BDL001
_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'


#################
## 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
; 

#################
## 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

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

_symmetry.entry_id                           BDL001
_symmetry.space_group_name_H-M              'P 21 21 21'


