NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)

image mrblock_id pdb_id cing stage position program type
4874 1fzs cing 1-original 3 MR format nomenclature mapping


  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1   1H5*    C   1          1H5*        C   1  -8.864 -17.682  -8.894
    2   2H5*    C   1          2H5*        C   1  -9.742 -16.152  -9.074
    3    H4*    C   1           H4*        C   1 -10.174 -17.183  -6.882
    4    H3*    C   1           H3*        C   1  -9.614 -14.508  -7.234
    5    H1*    C   1           H1*        C   1  -8.454 -17.006  -4.316
    6   1H4     C   1          H41         C   1  -2.021 -16.213  -3.121
    7   2H4     C   1          H42         C   1  -2.881 -15.957  -1.606
    8    H5     C   1           H5         C   1  -3.327 -16.793  -5.292
    9    H6     C   1           H6         C   1  -5.280 -17.139  -6.266
   10   1H2*    C   1          1H2*        C   1  -7.369 -14.972  -6.598
   11   2H2*    C   1          2H2*        C   1  -7.650 -14.522  -4.975
   12    H5T    C   1           H5T        C   1  -7.031 -16.385  -8.269
   13   1H5*    A   2          1H5*        A   2 -12.224 -15.577  -3.005
   14   2H5*    A   2          2H5*        A   2 -13.428 -14.331  -3.394
   15    H4*    A   2           H4*        A   2 -13.289 -14.775  -0.960
   16    H3*    A   2           H3*        A   2 -13.582 -12.288  -1.929
   17    H1*    A   2           H1*        A   2 -10.809 -13.018   0.654
   18    H8     A   2           H8         A   2  -9.277 -12.970  -3.105
   19   1H6     A   2          H61         A   2  -3.756 -13.258  -0.387
   20   2H6     A   2          H62         A   2  -4.602 -13.132  -1.927
   21    H2     A   2           H2         A   2  -6.927 -13.281   2.870
   22   1H2*    A   2          1H2*        A   2 -11.271 -12.112  -2.338
   23   2H2*    A   2          2H2*        A   2 -11.468 -10.999  -0.978
   24   1H5*    C   3          1H5*        C   3 -12.305 -12.580   2.902
   25   2H5*    C   3          2H5*        C   3 -13.427 -11.392   3.589
   26    H4*    C   3           H4*        C   3 -11.386 -11.467   4.902
   27    H3*    C   3           H3*        C   3 -12.523  -9.129   4.084
   28    H1*    C   3           H1*        C   3  -8.748 -10.102   4.198
   29   1H4     C   3          H41         C   3  -6.264  -9.931  -2.208
   30   2H4     C   3          H42         C   3  -4.946 -10.135  -1.054
   31    H5     C   3           H5         C   3  -8.640  -9.695  -1.412
   32    H6     C   3           H6         C   3 -10.071  -9.622   0.263
   33   1H2*    C   3          1H2*        C   3 -11.035  -9.189   2.218
   34   2H2*    C   3          2H2*        C   3 -10.605  -7.802   3.060
   35   1H5*    A   4          1H5*        A   4  -8.264  -8.976   6.508
   36   2H5*    A   4          2H5*        A   4  -8.546  -7.652   7.651
   37    H4*    A   4           H4*        A   4  -6.217  -7.737   7.107
   38    H3*    A   4           H3*        A   4  -7.679  -5.395   6.890
   39    H1*    A   4           H1*        A   4  -4.762  -6.405   4.922
   40    H8     A   4           H8         A   4  -7.582  -6.627   2.165
   41   1H6     A   4          H61         A   4  -2.813  -7.617  -1.748
   42   2H6     A   4          H62         A   4  -4.555  -7.371  -1.680
   43    H2     A   4           H2         A   4  -1.212  -7.208   2.463
   44   1H2*    A   4          1H2*        A   4  -7.609  -5.551   4.462
   45   2H2*    A   4          2H2*        A   4  -6.224  -4.428   4.805
   46   1H5*    A   5          1H5*        A   5  -3.231  -5.496   8.896
   47   2H5*    A   5          2H5*        A   5  -3.272  -4.084   9.971
   48    H4*    A   5           H4*        A   5  -0.946  -4.681   9.321
   49    H3*    A   5           H3*        A   5  -1.766  -2.142   9.466
   50    H1*    A   5           H1*        A   5  -0.017  -3.257   6.336
   51    H8     A   5           H8         A   5  -3.928  -3.393   5.539
   52   1H6     A   5          H61         A   5  -2.310  -4.313  -0.335
   53   2H6     A   5          H62         A   5  -3.654  -4.066   0.774
   54    H2     A   5           H2         A   5   1.498  -4.046   2.170
   55   1H2*    A   5          1H2*        A   5  -2.748  -2.285   7.238
   56   2H2*    A   5          2H2*        A   5  -1.325  -1.235   6.979
   57   1H5*    A   6          1H5*        A   6   2.961  -2.487   7.663
   58   2H5*    A   6          2H5*        A   6   3.685  -1.108   8.508
   59    H4*    A   6           H4*        A   6   4.790  -1.516   6.369
   60    H3*    A   6           H3*        A   6   4.101   0.976   7.191
   61    H1*    A   6           H1*        A   6   3.628  -0.159   3.643
   62    H8     A   6           H8         A   6   0.151  -0.207   5.409
   63   1H6     A   6          H61         A   6  -2.350  -1.223  -0.166
   64   2H6     A   6          H62         A   6  -2.688  -0.979   1.543
   65    H2     A   6           H2         A   6   2.202  -1.029  -0.593
   66   1H2*    A   6          1H2*        A   6   1.994   0.816   6.025
   67   2H2*    A   6          2H2*        A   6   2.942   1.875   4.914
   68   1H5*    C   7          1H5*        C   7   6.365   0.774   2.853
   69   2H5*    C   7          2H5*        C   7   7.475   2.156   2.866
   70    H4*    C   7           H4*        C   7   6.678   1.659   0.610
   71    H3*    C   7           H3*        C   7   6.821   4.196   1.545
   72    H1*    C   7           H1*        C   7   3.995   3.001  -0.483
   73   1H4     C   7          H41         C   7  -1.905   2.323   2.756
   74   2H4     C   7          H42         C   7  -2.128   1.903   1.057
   75    H5     C   7           H5         C   7   0.386   2.952   3.621
   76    H6     C   7           H6         C   7   2.710   3.266   3.081
   77   1H2*    C   7          1H2*        C   7   4.506   4.100   2.294
   78   2H2*    C   7          2H2*        C   7   4.396   5.070   0.764
   79   1H5*    A   8          1H5*        A   8   7.086   3.294  -3.042
   80   2H5*    A   8          2H5*        A   8   8.031   4.560  -3.849
   81    H4*    A   8           H4*        A   8   6.485   3.330  -5.380
   82    H3*    A   8           H3*        A   8   6.885   5.933  -5.744
   83    H1*    A   8           H1*        A   8   3.365   4.783  -5.437
   84    H8     A   8           H8         A   8   3.962   5.248  -1.417
   85   1H6     A   8          H61         A   8  -2.095   4.675  -0.974
   86   2H6     A   8          H62         A   8  -0.630   5.187  -0.155
   87    H2     A   8           H2         A   8  -1.017   4.511  -5.430
   88   1H2*    A   8          1H2*        A   8   5.304   6.439  -3.818
   89   2H2*    A   8          2H2*        A   8   4.416   6.937  -5.323
   90   1H5*  PYP   9          1H5*      PYP   9   4.560   8.757  -9.087
   91   2H5*  PYP   9          2H5*      PYP   9   4.050   9.260  -7.465
   92    H4*  PYP   9           H4*      PYP   9   2.898   6.932  -9.056
   93    H1*  PYP   9           H1*      PYP   9   0.285   7.427  -7.307
   94    H1   PYP   9           H1       PYP   9   2.808   8.901  -4.811
   95    H2   PYP   9           H2       PYP   9   2.359   9.155  -2.409
   96    H3   PYP   9           H3       PYP   9   0.846   9.029  -0.495
   97    H4   PYP   9           H4       PYP   9  -1.394   8.546   0.456
   98    H5   PYP   9           H5       PYP   9  -3.764   7.782   0.132
   99    H6   PYP   9           H6       PYP   9  -5.614   7.016  -1.361
  100    H7   PYP   9           H7       PYP   9  -5.181   6.752  -3.819
  101    H8   PYP   9           H8       PYP   9  -3.685   6.870  -5.739
  102    H9   PYP   9           H9       PYP   9  -1.498   7.347  -6.715
  103   2H2*  PYP   9          2H2*      PYP   9   0.224   9.825  -7.560
  104   1H2*  PYP   9          1H2*      PYP   9   1.965   9.937  -7.104
  105    H3*  PYP   9           H3*      PYP   9   2.274   9.360  -9.632
  106    H3T  PYP   9           H3T      PYP   9   0.542   7.226  -9.078
  107   1H5*    G  14          1H5*        G  14   7.714  14.480  -6.362
  108   2H5*    G  14          2H5*        G  14   6.246  13.687  -6.966
  109    H4*    G  14           H4*        G  14   6.886  12.889  -4.708
  110    H3*    G  14           H3*        G  14   4.322  13.350  -5.383
  111    H1*    G  14           H1*        G  14   5.634  14.621  -2.152
  112    H8     G  14           H8         G  14   7.757  17.230  -3.584
  113    H1     G  14           H1         G  14   3.119  19.836  -0.052
  114   1H2     G  14          H21         G  14   1.616  16.626  -0.234
  115   2H2     G  14          H22         G  14   1.460  18.256   0.424
  116   1H2*    G  14          1H2*        G  14   4.582  15.725  -4.780
  117   2H2*    G  14          2H2*        G  14   3.585  15.070  -3.434
  118    H5T    G  14           H5T        G  14   6.207  16.186  -5.640
  119   1H5*    T  15          1H5*        T  15   3.660  14.434  -1.199
  120   2H5*    T  15          2H5*        T  15   3.685  12.815  -0.474
  121    H4*    T  15           H4*        T  15   2.387  14.481   0.831
  122    H3*    T  15           H3*        T  15   1.691  12.021   0.669
  123   1H2*    T  15          1H2*        T  15   0.568  12.281  -1.503
  124   2H2*    T  15          2H2*        T  15  -0.964  12.337  -0.580
  125    H1*    T  15           H1*        T  15  -0.911  14.830  -0.216
  126    H3     T  15           H3         T  15  -3.094  15.878  -4.026
  127   1H5M    T  15          H51         T  15   0.389  14.372  -6.725
  128   2H5M    T  15          H52         T  15   1.756  14.652  -5.624
  129   3H5M    T  15          H53         T  15   0.996  13.049  -5.706
  130    H6     T  15           H6         T  15   1.147  13.817  -3.141
  131   1H5*    G  16          1H5*        G  16   1.902  11.459   5.123
  132   2H5*    G  16          2H5*        G  16   1.832  10.165   3.921
  133    H4*    G  16           H4*        G  16  -0.133  10.173   5.434
  134    H3*    G  16           H3*        G  16  -0.317   9.662   2.822
  135    H1*    G  16           H1*        G  16  -2.728  12.037   4.408
  136    H8     G  16           H8         G  16  -2.689  13.821   1.735
  137    H1     G  16           H1         G  16  -0.696  18.030   6.106
  138   1H2     G  16          H21         G  16   0.062  15.177   8.081
  139   2H2     G  16          H22         G  16   0.056  16.936   8.008
  140   1H2*    G  16          1H2*        G  16  -0.513  12.004   2.299
  141   2H2*    G  16          2H2*        G  16  -2.227  11.513   2.102
  142   1H5*    C  17          1H5*        C  17  -4.558  11.609   3.058
  143   2H5*    C  17          2H5*        C  17  -5.137  10.158   3.888
  144    H4*    C  17           H4*        C  17  -6.982  11.159   2.816
  145    H3*    C  17           H3*        C  17  -6.231   8.617   2.375
  146    H1*    C  17           H1*        C  17  -7.778  11.193  -0.495
  147   1H4     C  17          H41         C  17  -2.091  10.893  -4.145
  148   2H4     C  17          H42         C  17  -3.401  11.051  -5.306
  149    H5     C  17           H5         C  17  -2.543  10.724  -1.621
  150    H6     C  17           H6         C  17  -4.212  10.688   0.057
  151   1H2*    C  17          1H2*        C  17  -5.808   8.905   0.059
  152   2H2*    C  17          2H2*        C  17  -7.557   8.792  -0.352
  153   1H5*  3DR  18          1H5*      3DR  18 -11.131   9.336   0.895
  154   2H5*  3DR  18          2H5*      3DR  18 -11.669   7.653   0.754
  155   1H4*  3DR  18          1H4*      3DR  18 -12.240   8.806  -1.270
  156    H3*  3DR  18           H3*      3DR  18 -10.774   6.449  -1.293
  157   1H2*  3DR  18          1H2*      3DR  18  -8.761   7.697  -1.841
  158   2H2*  3DR  18          2H2*      3DR  18  -9.339   7.170  -3.501
  159   1H1*  3DR  18          1H1*      3DR  18 -10.548   9.216  -3.729
  160   2H1*  3DR  18          2H1*      3DR  18  -8.931   9.705  -3.151
  161   1H5*    T  19          1H5*        T  19 -10.268   6.667  -5.455
  162   2H5*    T  19          2H5*        T  19 -11.326   5.457  -6.193
  163    H4*    T  19           H4*        T  19  -9.106   5.362  -7.147
  164    H3*    T  19           H3*        T  19 -10.421   3.094  -6.322
  165   1H2*    T  19          1H2*        T  19  -9.045   2.978  -4.336
  166   2H2*    T  19          2H2*        T  19  -8.208   1.800  -5.434
  167    H1*    T  19           H1*        T  19  -6.788   3.624  -6.232
  168    H3     T  19           H3         T  19  -3.227   4.287  -3.547
  169   1H5M    T  19          H51         T  19  -6.910   2.299  -0.447
  170   2H5M    T  19          H52         T  19  -5.665   3.363   0.260
  171   3H5M    T  19          H53         T  19  -7.247   4.033  -0.218
  172    H6     T  19           H6         T  19  -7.854   3.347  -2.666
  173   1H5*    G  20          1H5*        G  20  -6.112   2.951  -8.857
  174   2H5*    G  20          2H5*        G  20  -6.330   1.542  -9.912
  175    H4*    G  20           H4*        G  20  -4.007   1.735  -9.305
  176    H3*    G  20           H3*        G  20  -5.594  -0.592  -8.695
  177    H1*    G  20           H1*        G  20  -2.599   0.674  -6.881
  178    H8     G  20           H8         G  20  -5.890   0.384  -4.483
  179    H1     G  20           H1         G  20  -0.460   1.684  -1.453
  180   1H2     G  20          H21         G  20   1.138   1.724  -4.634
  181   2H2     G  20          H22         G  20   1.312   1.950  -2.893
  182   1H2*    G  20          1H2*        G  20  -5.345  -0.483  -6.571
  183   2H2*    G  20          2H2*        G  20  -3.838  -1.447  -6.936
  184   1H5*    T  21          1H5*        T  21  -0.872  -0.279  -9.204
  185   2H5*    T  21          2H5*        T  21  -0.391  -1.618 -10.259
  186    H4*    T  21           H4*        T  21   1.467  -0.831  -8.936
  187    H3*    T  21           H3*        T  21   0.893  -3.486  -9.210
  188   1H2*    T  21          1H2*        T  21  -0.082  -3.556  -7.046
  189   2H2*    T  21          2H2*        T  21   1.556  -4.098  -6.558
  190    H1*    T  21           H1*        T  21   2.006  -1.680  -5.675
  191    H3     T  21           H3         T  21  -0.080  -1.301  -1.808
  192   1H5M    T  21          H51         T  21  -3.557  -3.833  -4.819
  193   2H5M    T  21          H52         T  21  -4.096  -2.859  -3.436
  194   3H5M    T  21          H53         T  21  -4.063  -2.143  -5.052
  195    H6     T  21           H6         T  21  -1.563  -2.693  -6.149
  196   1H5*    T  22          1H5*        T  22   4.434  -2.103  -6.533
  197   2H5*    T  22          2H5*        T  22   5.864  -3.076  -6.921
  198    H4*    T  22           H4*        T  22   5.880  -2.478  -4.589
  199    H3*    T  22           H3*        T  22   6.193  -5.108  -5.462
  200   1H2*    T  22          1H2*        T  22   4.028  -5.664  -4.538
  201   2H2*    T  22          2H2*        T  22   5.105  -6.046  -3.119
  202    H1*    T  22           H1*        T  22   4.383  -3.742  -2.121
  203    H3     T  22           H3         T  22   0.453  -3.918  -0.269
  204   1H5M    T  22          H51         T  22  -0.542  -4.898  -5.197
  205   2H5M    T  22          H52         T  22  -0.157  -6.571  -4.756
  206   3H5M    T  22          H53         T  22  -1.547  -5.738  -3.959
  207    H6     T  22           H6         T  22   1.907  -5.323  -4.624
  208   1H5*    T  23          1H5*        T  23   6.657  -4.537  -0.871
  209   2H5*    T  23          2H5*        T  23   7.923  -5.614  -0.255
  210    H4*    T  23           H4*        T  23   6.002  -5.747   1.155
  211    H3*    T  23           H3*        T  23   7.031  -8.140  -0.126
  212   1H2*    T  23          1H2*        T  23   4.796  -8.438  -0.913
  213   2H2*    T  23          2H2*        T  23   4.505  -9.187   0.700
  214    H1*    T  23           H1*        T  23   3.338  -6.813   1.321
  215    H3     T  23           H3         T  23  -0.725  -7.484   0.002
  216   1H5M    T  23          H51         T  23   0.561  -8.378  -4.429
  217   2H5M    T  23          H52         T  23   1.975  -7.314  -4.476
  218   3H5M    T  23          H53         T  23   2.207  -9.020  -4.133
  219    H6     T  23           H6         T  23   3.434  -7.711  -2.358
  220   1H5*    G  24          1H5*        G  24   4.657  -7.912   3.968
  221   2H5*    G  24          2H5*        G  24   5.331  -9.104   5.093
  222    H4*    G  24           H4*        G  24   2.938  -8.835   5.424
  223    H3*    G  24           H3*        G  24   4.074 -11.436   4.787
  224    H1*    G  24           H1*        G  24   0.709  -9.863   4.564
  225    H8     G  24           H8         G  24   1.751 -10.339   0.842
  226    H1     G  24           H1         G  24  -4.532 -10.368   1.891
  227   1H2     G  24          H21         G  24  -3.704 -10.284   5.355
  228   2H2     G  24          H22         G  24  -4.997 -10.192   4.157
  229   1H2*    G  24          1H2*        G  24   2.575 -11.738   3.110
  230   2H2*    G  24          2H2*        G  24   1.480 -12.223   4.463
  231   1H5*    T  25          1H5*        T  25   0.321 -10.972   8.005
  232   2H5*    T  25          2H5*        T  25   0.599 -12.223   9.227
  233    H4*    T  25           H4*        T  25  -1.792 -11.735   8.849
  234    H3*    T  25           H3*        T  25  -0.885 -14.279   9.160
  235   1H2*    T  25          1H2*        T  25  -0.637 -14.655   6.929
  236   2H2*    T  25          2H2*        T  25  -2.236 -15.454   7.127
  237    H1*    T  25           H1*        T  25  -3.448 -13.338   6.621
  238    H3     T  25           H3         T  25  -4.514 -13.424   2.410
  239   1H5M    T  25          H51         T  25   0.497 -12.688   2.663
  240   2H5M    T  25          H52         T  25   0.538 -14.473   2.779
  241   3H5M    T  25          H53         T  25  -0.075 -13.656   1.238
  242    H6     T  25           H6         T  25  -0.337 -13.584   4.737
  243   1H5*    G  26          1H5*        G  26  -5.987 -14.052   8.059
  244   2H5*    G  26          2H5*        G  26  -6.385 -15.230   9.320
  245    H4*    G  26           H4*        G  26  -7.904 -15.540   7.498
  246    H3*    G  26           H3*        G  26  -6.545 -17.658   8.575
  247    H1*    G  26           H1*        G  26  -7.225 -17.354   4.973
  248    H8     G  26           H8         G  26  -3.373 -16.990   5.290
  249    H1     G  26           H1         G  26  -5.603 -16.124  -0.621
  250   1H2     G  26          H21         G  26  -8.855 -16.298   0.811
  251   2H2     G  26          H22         G  26  -7.908 -16.092  -0.656
  252    H3T    G  26           H3T        G  26  -8.288 -17.758   6.314
  253   1H2*    G  26          1H2*        G  26  -4.826 -17.429   6.903
  254   2H2*    G  26          2H2*        G  26  -5.760 -18.860   6.329
  Start of MODEL    2
    1   1H5*    C   1          1H5*        C   1  -7.329 -17.156  -8.717
    2   2H5*    C   1          2H5*        C   1  -8.157 -15.600  -8.907
    3    H4*    C   1           H4*        C   1  -8.893 -16.731  -6.866
    4    H3*    C   1           H3*        C   1  -8.216 -14.086  -6.974
    5    H1*    C   1           H1*        C   1  -7.459 -16.738  -4.063
    6   1H4     C   1          H41         C   1  -1.141 -16.415  -2.244
    7   2H4     C   1          H42         C   1  -2.128 -16.171  -0.807
    8    H5     C   1           H5         C   1  -2.270 -16.790  -4.569
    9    H6     C   1           H6         C   1  -4.137 -16.966  -5.728
   10   1H2*    C   1          1H2*        C   1  -6.066 -14.666  -6.131
   11   2H2*    C   1          2H2*        C   1  -6.483 -14.292  -4.523
   12    H5T    C   1           H5T        C   1  -6.272 -14.612  -8.044
   13   1H5*    A   2          1H5*        A   2 -11.634 -15.313  -3.316
   14   2H5*    A   2          2H5*        A   2 -12.808 -14.103  -3.862
   15    H4*    A   2           H4*        A   2 -12.968 -14.482  -1.434
   16    H3*    A   2           H3*        A   2 -13.143 -12.025  -2.458
   17    H1*    A   2           H1*        A   2 -10.655 -12.690   0.445
   18    H8     A   2           H8         A   2  -8.771 -12.751  -3.146
   19   1H6     A   2          H61         A   2  -3.533 -13.268   0.020
   20   2H6     A   2          H62         A   2  -4.258 -13.135  -1.580
   21    H2     A   2           H2         A   2  -6.969 -13.147   3.013
   22   1H2*    A   2          1H2*        A   2 -10.788 -11.869  -2.605
   23   2H2*    A   2          2H2*        A   2 -11.125 -10.717  -1.303
   24   1H5*    C   3          1H5*        C   3 -12.440 -12.233   2.460
   25   2H5*    C   3          2H5*        C   3 -13.564 -10.995   3.047
   26    H4*    C   3           H4*        C   3 -11.638 -11.169   4.526
   27    H3*    C   3           H3*        C   3 -12.605  -8.776   3.649
   28    H1*    C   3           H1*        C   3  -8.896  -9.922   4.047
   29   1H4     C   3          H41         C   3  -5.964  -9.774  -2.170
   30   2H4     C   3          H42         C   3  -4.740 -10.091  -0.941
   31    H5     C   3           H5         C   3  -8.350  -9.419  -1.536
   32    H6     C   3           H6         C   3  -9.901  -9.298   0.040
   33   1H2*    C   3          1H2*        C   3 -10.979  -8.879   1.912
   34   2H2*    C   3          2H2*        C   3 -10.552  -7.523   2.807
   35   1H5*    A   4          1H5*        A   4  -8.531  -8.898   6.326
   36   2H5*    A   4          2H5*        A   4  -8.816  -7.605   7.505
   37    H4*    A   4           H4*        A   4  -6.459  -7.802   7.092
   38    H3*    A   4           H3*        A   4  -7.768  -5.390   6.965
   39    H1*    A   4           H1*        A   4  -4.877  -6.397   4.948
   40    H8     A   4           H8         A   4  -7.686  -6.385   2.157
   41   1H6     A   4          H61         A   4  -2.961  -7.590  -1.735
   42   2H6     A   4          H62         A   4  -4.682  -7.232  -1.669
   43    H2     A   4           H2         A   4  -1.369  -7.398   2.497
   44   1H2*    A   4          1H2*        A   4  -7.710  -5.450   4.526
   45   2H2*    A   4          2H2*        A   4  -6.299  -4.378   4.926
   46   1H5*    A   5          1H5*        A   5  -3.234  -5.627   8.955
   47   2H5*    A   5          2H5*        A   5  -3.212  -4.192  10.001
   48    H4*    A   5           H4*        A   5  -0.927  -4.794   9.248
   49    H3*    A   5           H3*        A   5  -1.778  -2.257   9.338
   50    H1*    A   5           H1*        A   5  -0.097  -3.488   6.231
   51    H8     A   5           H8         A   5  -4.019  -3.686   5.499
   52   1H6     A   5          H61         A   5  -2.472  -4.395  -0.423
   53   2H6     A   5          H62         A   5  -3.806  -4.279   0.718
   54    H2     A   5           H2         A   5   1.367  -4.090   2.030
   55   1H2*    A   5          1H2*        A   5  -2.809  -2.470   7.138
   56   2H2*    A   5          2H2*        A   5  -1.382  -1.438   6.806
   57   1H5*    A   6          1H5*        A   6   2.903  -2.601   7.359
   58   2H5*    A   6          2H5*        A   6   3.593  -1.210   8.214
   59    H4*    A   6           H4*        A   6   4.712  -1.556   6.077
   60    H3*    A   6           H3*        A   6   3.908   0.897   6.922
   61    H1*    A   6           H1*        A   6   3.507  -0.223   3.351
   62    H8     A   6           H8         A   6   0.041  -0.496   5.130
   63   1H6     A   6          H61         A   6  -2.469  -1.369  -0.457
   64   2H6     A   6          H62         A   6  -2.780  -1.257   1.270
   65    H2     A   6           H2         A   6   2.071  -0.943  -0.923
   66   1H2*    A   6          1H2*        A   6   1.826   0.664   5.732
   67   2H2*    A   6          2H2*        A   6   2.744   1.768   4.644
   68   1H5*    C   7          1H5*        C   7   6.275   0.839   2.662
   69   2H5*    C   7          2H5*        C   7   7.373   2.226   2.766
   70    H4*    C   7           H4*        C   7   6.703   1.773   0.456
   71    H3*    C   7           H3*        C   7   6.808   4.285   1.430
   72    H1*    C   7           H1*        C   7   3.991   3.177  -0.679
   73   1H4     C   7          H41         C   7  -1.856   2.138   2.575
   74   2H4     C   7          H42         C   7  -2.078   1.772   0.863
   75    H5     C   7           H5         C   7   0.417   2.825   3.444
   76    H6     C   7           H6         C   7   2.720   3.253   2.896
   77   1H2*    C   7          1H2*        C   7   4.483   4.143   2.157
   78   2H2*    C   7          2H2*        C   7   4.393   5.182   0.674
   79   1H5*    A   8          1H5*        A   8   6.937   3.561  -3.272
   80   2H5*    A   8          2H5*        A   8   7.865   4.884  -4.004
   81    H4*    A   8           H4*        A   8   6.295   3.759  -5.591
   82    H3*    A   8           H3*        A   8   6.716   6.378  -5.785
   83    H1*    A   8           H1*        A   8   3.153   5.281  -5.443
   84    H8     A   8           H8         A   8   3.919   5.539  -1.412
   85   1H6     A   8          H61         A   8  -2.074   4.627  -0.770
   86   2H6     A   8          H62         A   8  -0.581   5.113   0.022
   87    H2     A   8           H2         A   8  -1.164   4.639  -5.257
   88   1H2*    A   8          1H2*        A   8   5.183   6.770  -3.798
   89   2H2*    A   8          2H2*        A   8   4.272   7.360  -5.267
   90   1H5*  PYP   9          1H5*      PYP   9   4.458   9.438  -8.968
   91   2H5*  PYP   9          2H5*      PYP   9   3.988   9.818  -7.302
   92    H4*  PYP   9           H4*      PYP   9   2.870   7.535  -8.991
   93    H1*  PYP   9           H1*      PYP   9   0.258   7.936  -7.177
   94    H1   PYP   9           H1       PYP   9   2.810   9.410  -4.701
   95    H2   PYP   9           H2       PYP   9   2.445   9.546  -2.273
   96    H3   PYP   9           H3       PYP   9   1.019   9.264  -0.316
   97    H4   PYP   9           H4       PYP   9  -1.178   8.588   0.701
   98    H5   PYP   9           H5       PYP   9  -3.462   7.733   0.438
   99    H6   PYP   9           H6       PYP   9  -5.327   6.888  -1.004
  100    H7   PYP   9           H7       PYP   9  -4.963   6.730  -3.517
  101    H8   PYP   9           H8       PYP   9  -3.566   7.001  -5.469
  102    H9   PYP   9           H9       PYP   9  -1.462   7.646  -6.504
  103   2H2*  PYP   9          2H2*      PYP   9   0.179  10.323  -7.313
  104   1H2*  PYP   9          1H2*      PYP   9   1.929  10.434  -6.906
  105    H3*  PYP   9           H3*      PYP   9   2.161   9.971  -9.470
  106    H3T  PYP   9           H3T      PYP   9   1.049   7.972 -10.014
  107   1H5*    G  14          1H5*        G  14  11.344  14.055  -1.798
  108   2H5*    G  14          2H5*        G  14  11.145  14.589  -0.117
  109    H4*    G  14           H4*        G  14   9.098  13.255   0.083
  110    H3*    G  14           H3*        G  14   9.950  11.801  -2.154
  111    H1*    G  14           H1*        G  14   6.927  13.729  -1.763
  112    H8     G  14           H8         G  14   8.755  15.825  -4.497
  113    H1     G  14           H1         G  14   2.795  17.649  -3.094
  114   1H2     G  14          H21         G  14   2.915  15.100  -0.619
  115   2H2     G  14          H22         G  14   1.959  16.410  -1.298
  116   1H2*    G  14          1H2*        G  14   9.349  13.704  -3.570
  117   2H2*    G  14          2H2*        G  14   7.920  12.604  -3.750
  118    H5T    G  14           H5T        G  14  10.990  11.991  -0.053
  119   1H5*    T  15          1H5*        T  15   5.627  11.031   2.148
  120   2H5*    T  15          2H5*        T  15   5.650  10.344   0.519
  121    H4*    T  15           H4*        T  15   5.463  13.300   1.224
  122    H3*    T  15           H3*        T  15   3.420  11.737   1.461
  123   1H2*    T  15          1H2*        T  15   3.821  10.589  -0.714
  124   2H2*    T  15          2H2*        T  15   2.551  11.668  -1.359
  125    H1*    T  15           H1*        T  15   4.122  13.579  -1.855
  126    H3     T  15           H3         T  15   4.952  12.443  -6.113
  127   1H5M    T  15          H51         T  15   6.368   8.159  -3.417
  128   2H5M    T  15          H52         T  15   7.254   8.590  -4.895
  129   3H5M    T  15          H53         T  15   7.868   9.107  -3.310
  130    H6     T  15           H6         T  15   5.909  10.328  -1.912
  131   1H5*    G  16          1H5*        G  16   0.171  15.471   3.381
  132   2H5*    G  16          2H5*        G  16  -0.758  14.401   4.438
  133    H4*    G  16           H4*        G  16  -2.182  15.778   2.937
  134    H3*    G  16           H3*        G  16  -2.626  13.145   3.480
  135    H1*    G  16           H1*        G  16  -2.969  14.534   0.005
  136    H8     G  16           H8         G  16  -1.200  11.496  -0.682
  137    H1     G  16           H1         G  16   1.455  16.155  -4.141
  138   1H2     G  16          H21         G  16  -0.268  18.370  -1.957
  139   2H2     G  16          H22         G  16   0.820  18.250  -3.336
  140   1H2*    G  16          1H2*        G  16  -1.438  12.461   1.536
  141   2H2*    G  16          2H2*        G  16  -3.144  12.263   0.992
  142   1H5*    C  17          1H5*        C  17  -7.699  14.133   0.451
  143   2H5*    C  17          2H5*        C  17  -7.377  13.214   1.932
  144    H4*    C  17           H4*        C  17  -8.533  11.873   0.297
  145    H3*    C  17           H3*        C  17  -6.477  11.076   1.664
  146    H1*    C  17           H1*        C  17  -6.691  10.397  -2.430
  147   1H4     C  17          H41         C  17  -1.823  14.871  -3.654
  148   2H4     C  17          H42         C  17  -1.867  13.859  -5.099
  149    H5     C  17           H5         C  17  -3.589  14.740  -1.850
  150    H6     C  17           H6         C  17  -5.291  13.457  -0.923
  151   1H2*    C  17          1H2*        C  17  -4.851  11.251  -0.113
  152   2H2*    C  17          2H2*        C  17  -5.250   9.601  -0.690
  153   1H5*  3DR  18          1H5*      3DR  18 -10.230   8.299   1.696
  154   2H5*  3DR  18          2H5*      3DR  18 -10.343   6.538   1.533
  155   1H4*  3DR  18          1H4*      3DR  18 -11.861   7.621  -0.037
  156    H3*  3DR  18           H3*      3DR  18 -10.235   5.590  -0.769
  157   1H2*  3DR  18          1H2*      3DR  18  -8.502   7.176  -1.333
  158   2H2*  3DR  18          2H2*      3DR  18  -9.125   6.718  -3.000
  159   1H1*  3DR  18          1H1*      3DR  18 -10.557   8.577  -3.015
  160   2H1*  3DR  18          2H1*      3DR  18  -9.032   9.248  -2.384
  161   1H5*    T  19          1H5*        T  19 -10.222   6.206  -4.865
  162   2H5*    T  19          2H5*        T  19 -11.300   5.012  -5.603
  163    H4*    T  19           H4*        T  19  -9.183   5.137  -6.790
  164    H3*    T  19           H3*        T  19 -10.322   2.751  -6.121
  165   1H2*    T  19          1H2*        T  19  -8.888   2.552  -4.185
  166   2H2*    T  19          2H2*        T  19  -8.064   1.472  -5.390
  167    H1*    T  19           H1*        T  19  -6.666   3.353  -6.080
  168    H3     T  19           H3         T  19  -3.194   4.309  -3.334
  169   1H5M    T  19          H51         T  19  -6.634   1.758  -0.373
  170   2H5M    T  19          H52         T  19  -5.514   2.912   0.399
  171   3H5M    T  19          H53         T  19  -7.163   3.428  -0.047
  172    H6     T  19           H6         T  19  -7.686   2.815  -2.525
  173   1H5*    G  20          1H5*        G  20  -6.180   2.757  -8.939
  174   2H5*    G  20          2H5*        G  20  -6.413   1.360 -10.007
  175    H4*    G  20           H4*        G  20  -4.073   1.579  -9.455
  176    H3*    G  20           H3*        G  20  -5.609  -0.783  -8.852
  177    H1*    G  20           H1*        G  20  -2.584   0.513  -7.074
  178    H8     G  20           H8         G  20  -5.815   0.089  -4.615
  179    H1     G  20           H1         G  20  -0.420   1.692  -1.676
  180   1H2     G  20          H21         G  20   1.133   1.829  -4.872
  181   2H2     G  20          H22         G  20   1.310   2.053  -3.131
  182   1H2*    G  20          1H2*        G  20  -5.296  -0.711  -6.726
  183   2H2*    G  20          2H2*        G  20  -3.767  -1.624  -7.153
  184   1H5*    T  21          1H5*        T  21  -0.923  -0.502  -9.521
  185   2H5*    T  21          2H5*        T  21  -0.430  -1.869 -10.535
  186    H4*    T  21           H4*        T  21   1.406  -1.052  -9.191
  187    H3*    T  21           H3*        T  21   0.831  -3.711  -9.427
  188   1H2*    T  21          1H2*        T  21  -0.194  -3.741  -7.292
  189   2H2*    T  21          2H2*        T  21   1.427  -4.275  -6.748
  190    H1*    T  21           H1*        T  21   1.863  -1.847  -5.900
  191    H3     T  21           H3         T  21  -0.272  -1.382  -2.093
  192   1H5M    T  21          H51         T  21  -4.238  -3.079  -3.713
  193   2H5M    T  21          H52         T  21  -4.223  -2.406  -5.346
  194   3H5M    T  21          H53         T  21  -3.664  -4.071  -5.068
  195    H6     T  21           H6         T  21  -1.684  -2.909  -6.414
  196   1H5*    T  22          1H5*        T  22   4.346  -2.277  -6.659
  197   2H5*    T  22          2H5*        T  22   5.761  -3.278  -7.030
  198    H4*    T  22           H4*        T  22   5.782  -2.660  -4.702
  199    H3*    T  22           H3*        T  22   6.033  -5.308  -5.556
  200   1H2*    T  22          1H2*        T  22   3.867  -5.813  -4.611
  201   2H2*    T  22          2H2*        T  22   4.943  -6.186  -3.186
  202    H1*    T  22           H1*        T  22   4.264  -3.857  -2.228
  203    H3     T  22           H3         T  22   0.327  -3.946  -0.368
  204   1H5M    T  22          H51         T  22  -0.627  -5.047  -5.309
  205   2H5M    T  22          H52         T  22  -0.366  -6.709  -4.743
  206   3H5M    T  22          H53         T  22  -1.712  -5.731  -4.043
  207    H6     T  22           H6         T  22   1.763  -5.445  -4.699
  208   1H5*    T  23          1H5*        T  23   6.596  -4.757  -0.965
  209   2H5*    T  23          2H5*        T  23   7.821  -5.889  -0.366
  210    H4*    T  23           H4*        T  23   5.903  -5.916   1.065
  211    H3*    T  23           H3*        T  23   6.818  -8.378  -0.180
  212   1H2*    T  23          1H2*        T  23   4.571  -8.594  -0.932
  213   2H2*    T  23          2H2*        T  23   4.261  -9.288   0.700
  214    H1*    T  23           H1*        T  23   3.207  -6.831   1.259
  215    H3     T  23           H3         T  23  -0.885  -7.535  -0.008
  216   1H5M    T  23          H51         T  23   1.780  -7.424  -4.509
  217   2H5M    T  23          H52         T  23   2.030  -9.121  -4.145
  218   3H5M    T  23          H53         T  23   0.376  -8.501  -4.442
  219    H6     T  23           H6         T  23   3.255  -7.814  -2.393
  220   1H5*    G  24          1H5*        G  24   4.617  -7.900   3.996
  221   2H5*    G  24          2H5*        G  24   5.330  -9.049   5.140
  222    H4*    G  24           H4*        G  24   2.976  -8.597   5.640
  223    H3*    G  24           H3*        G  24   3.973 -11.261   5.299
  224    H1*    G  24           H1*        G  24   0.596  -9.765   4.882
  225    H8     G  24           H8         G  24   1.761 -10.443   1.220
  226    H1     G  24           H1         G  24  -4.553 -10.328   2.025
  227   1H2     G  24          H21         G  24  -3.864 -10.068   5.511
  228   2H2     G  24          H22         G  24  -5.109 -10.041   4.259
  229   1H2*    G  24          1H2*        G  24   2.545 -11.694   3.580
  230   2H2*    G  24          2H2*        G  24   1.419 -12.098   4.931
  231   1H5*    T  25          1H5*        T  25   0.045 -10.505   8.335
  232   2H5*    T  25          2H5*        T  25   0.329 -11.651   9.657
  233    H4*    T  25           H4*        T  25  -2.064 -11.287   9.197
  234    H3*    T  25           H3*        T  25  -1.070 -13.755   9.705
  235   1H2*    T  25          1H2*        T  25  -0.686 -14.254   7.560
  236   2H2*    T  25          2H2*        T  25  -2.243 -15.144   7.711
  237    H1*    T  25           H1*        T  25  -3.562 -13.188   7.004
  238    H3     T  25           H3         T  25  -4.455 -13.304   2.760
  239   1H5M    T  25          H51         T  25  -0.005 -13.800   1.782
  240   2H5M    T  25          H52         T  25   0.540 -12.697   3.119
  241   3H5M    T  25          H53         T  25   0.557 -14.465   3.412
  242    H6     T  25           H6         T  25  -0.372 -13.491   5.252
  243   1H5*    G  26          1H5*        G  26  -6.006 -13.639   8.321
  244   2H5*    G  26          2H5*        G  26  -6.556 -14.706   9.624
  245    H4*    G  26           H4*        G  26  -7.964 -15.041   7.708
  246    H3*    G  26           H3*        G  26  -6.855 -17.159   9.031
  247    H1*    G  26           H1*        G  26  -7.170 -17.083   5.372
  248    H8     G  26           H8         G  26  -3.346 -16.950   6.039
  249    H1     G  26           H1         G  26  -4.918 -16.138  -0.086
  250   1H2     G  26          H21         G  26  -8.298 -16.021   1.015
  251   2H2     G  26          H22         G  26  -7.197 -15.936  -0.352
  252    H3T    G  26           H3T        G  26  -8.980 -16.987   7.964
  253   1H2*    G  26          1H2*        G  26  -4.969 -17.134   7.526
  254   2H2*    G  26          2H2*        G  26  -5.926 -18.553   6.957
  Start of MODEL    3
    1   1H5*    C   1          1H5*        C   1  -8.147 -12.732 -10.588
    2   2H5*    C   1          2H5*        C   1  -8.918 -11.192 -10.169
    3    H4*    C   1           H4*        C   1  -9.693 -12.986  -8.693
    4    H3*    C   1           H3*        C   1  -8.926 -10.511  -7.802
    5    H1*    C   1           H1*        C   1  -8.260 -14.096  -6.118
    6   1H4     C   1          H41         C   1  -1.902 -14.516  -4.417
    7   2H4     C   1          H42         C   1  -2.852 -14.718  -2.950
    8    H5     C   1           H5         C   1  -3.077 -14.068  -6.698
    9    H6     C   1           H6         C   1  -4.978 -13.806  -7.807
   10   1H2*    C   1          1H2*        C   1  -6.800 -11.442  -7.269
   11   2H2*    C   1          2H2*        C   1  -7.213 -11.668  -5.636
   12    H5T    C   1           H5T        C   1  -6.997 -10.650  -9.041
   13   1H5*    A   2          1H5*        A   2 -12.151 -12.776  -4.271
   14   2H5*    A   2          2H5*        A   2 -13.179 -11.344  -4.467
   15    H4*    A   2           H4*        A   2 -13.328 -12.279  -2.184
   16    H3*    A   2           H3*        A   2 -13.273  -9.650  -2.602
   17    H1*    A   2           H1*        A   2 -10.752 -11.186  -0.081
   18    H8     A   2           H8         A   2  -9.026 -10.628  -3.707
   19   1H6     A   2          H61         A   2  -3.792 -12.477  -1.062
   20   2H6     A   2          H62         A   2  -4.546 -11.914  -2.551
   21    H2     A   2           H2         A   2  -7.095 -12.650   2.079
   22   1H2*    A   2          1H2*        A   2 -10.923  -9.691  -2.861
   23   2H2*    A   2          2H2*        A   2 -11.079  -8.836  -1.322
   24   1H5*    C   3          1H5*        C   3 -12.293 -11.068   2.100
   25   2H5*    C   3          2H5*        C   3 -13.268  -9.901   3.009
   26    H4*    C   3           H4*        C   3 -11.293 -10.523   4.285
   27    H3*    C   3           H3*        C   3 -12.086  -7.936   3.967
   28    H1*    C   3           H1*        C   3  -8.476  -9.421   3.863
   29   1H4     C   3          H41         C   3  -5.835  -8.407  -2.388
   30   2H4     C   3          H42         C   3  -4.628  -9.137  -1.331
   31    H5     C   3           H5         C   3  -8.114  -7.832  -1.522
   32    H6     C   3           H6         C   3  -9.569  -7.832   0.155
   33   1H2*    C   3          1H2*        C   3 -10.571  -7.806   2.135
   34   2H2*    C   3          2H2*        C   3  -9.979  -6.698   3.252
   35   1H5*    A   4          1H5*        A   4  -7.988  -8.389   6.876
   36   2H5*    A   4          2H5*        A   4  -8.292  -7.092   8.045
   37    H4*    A   4           H4*        A   4  -5.935  -7.236   7.582
   38    H3*    A   4           H3*        A   4  -7.310  -4.840   7.423
   39    H1*    A   4           H1*        A   4  -4.379  -5.870   5.446
   40    H8     A   4           H8         A   4  -7.137  -5.657   2.585
   41   1H6     A   4          H61         A   4  -2.531  -7.427  -1.195
   42   2H6     A   4          H62         A   4  -4.188  -6.842  -1.149
   43    H2     A   4           H2         A   4  -0.992  -7.434   3.077
   44   1H2*    A   4          1H2*        A   4  -7.187  -4.872   5.002
   45   2H2*    A   4          2H2*        A   4  -5.757  -3.834   5.467
   46   1H5*    A   5          1H5*        A   5  -2.667  -4.734   9.469
   47   2H5*    A   5          2H5*        A   5  -2.832  -3.240  10.412
   48    H4*    A   5           H4*        A   5  -0.479  -3.652   9.748
   49    H3*    A   5           H3*        A   5  -1.555  -1.206   9.679
   50    H1*    A   5           H1*        A   5   0.268  -2.428   6.627
   51    H8     A   5           H8         A   5  -3.629  -2.960   5.943
   52   1H6     A   5          H61         A   5  -2.035  -4.340   0.147
   53   2H6     A   5          H62         A   5  -3.373  -4.193   1.275
   54    H2     A   5           H2         A   5   1.779  -3.600   2.543
   55   1H2*    A   5          1H2*        A   5  -2.535  -1.637   7.488
   56   2H2*    A   5          2H2*        A   5  -1.214  -0.494   7.112
   57   1H5*    A   6          1H5*        A   6   3.133  -1.361   7.935
   58   2H5*    A   6          2H5*        A   6   3.800   0.156   8.567
   59    H4*    A   6           H4*        A   6   4.896  -0.528   6.480
   60    H3*    A   6           H3*        A   6   4.185   2.039   6.953
   61    H1*    A   6           H1*        A   6   3.613   0.421   3.635
   62    H8     A   6           H8         A   6   0.145   0.534   5.441
   63   1H6     A   6          H61         A   6  -2.314  -1.312   0.057
   64   2H6     A   6          H62         A   6  -2.669  -0.863   1.720
   65    H2     A   6           H2         A   6   2.228  -1.092  -0.387
   66   1H2*    A   6          1H2*        A   6   2.023   1.662   5.920
   67   2H2*    A   6          2H2*        A   6   2.894   2.585   4.638
   68   1H5*    C   7          1H5*        C   7   6.676   1.326   2.702
   69   2H5*    C   7          2H5*        C   7   7.741   2.741   2.632
   70    H4*    C   7           H4*        C   7   7.126   1.928   0.393
   71    H3*    C   7           H3*        C   7   7.196   4.559   0.989
   72    H1*    C   7           H1*        C   7   4.384   3.125  -0.958
   73   1H4     C   7          H41         C   7  -1.435   2.639   2.468
   74   2H4     C   7          H42         C   7  -1.680   2.014   0.837
   75    H5     C   7           H5         C   7   0.828   3.495   3.174
   76    H6     C   7           H6         C   7   3.124   3.811   2.562
   77   1H2*    C   7          1H2*        C   7   4.878   4.532   1.685
   78   2H2*    C   7          2H2*        C   7   4.812   5.312   0.046
   79   1H5*    A   8          1H5*        A   8   6.700   3.326  -3.683
   80   2H5*    A   8          2H5*        A   8   7.511   4.584  -4.633
   81    H4*    A   8           H4*        A   8   5.702   3.461  -5.888
   82    H3*    A   8           H3*        A   8   6.106   6.097  -6.084
   83    H1*    A   8           H1*        A   8   2.692   4.759  -5.573
   84    H8     A   8           H8         A   8   3.461   5.325  -1.589
   85   1H6     A   8          H61         A   8  -2.484   4.180  -0.831
   86   2H6     A   8          H62         A   8  -1.056   4.881  -0.090
   87    H2     A   8           H2         A   8  -1.625   4.067  -5.327
   88   1H2*    A   8          1H2*        A   8   4.650   6.498  -4.062
   89   2H2*    A   8          2H2*        A   8   3.646   6.987  -5.515
   90   1H5*  PYP   9          1H5*      PYP   9   3.626   9.219  -8.940
   91   2H5*  PYP   9          2H5*      PYP   9   3.270   9.522  -7.233
   92    H4*  PYP   9           H4*      PYP   9   2.062   7.348  -8.961
   93    H1*  PYP   9           H1*      PYP   9  -0.472   7.539  -7.079
   94    H1   PYP   9           H1       PYP   9   2.065   8.766  -4.494
   95    H2   PYP   9           H2       PYP   9   1.685   8.692  -2.057
   96    H3   PYP   9           H3       PYP   9   0.228   8.263  -0.139
   97    H4   PYP   9           H4       PYP   9  -2.001   7.560   0.799
   98    H5   PYP   9           H5       PYP   9  -4.323   6.798   0.435
   99    H6   PYP   9           H6       PYP   9  -6.204   6.154  -1.133
  100    H7   PYP   9           H7       PYP   9  -5.769   6.215  -3.621
  101    H8   PYP   9           H8       PYP   9  -4.372   6.627  -5.499
  102    H9   PYP   9           H9       PYP   9  -2.253   7.302  -6.461
  103   2H2*  PYP   9          2H2*      PYP   9  -0.628   9.953  -7.003
  104   1H2*  PYP   9          1H2*      PYP   9   1.127  10.068  -6.626
  105    H3*  PYP   9           H3*      PYP   9   1.308   9.816  -9.227
  106    H3T  PYP   9           H3T      PYP   9   0.212   7.878  -9.930
  107   1H5*    G  14          1H5*        G  14   8.350  12.448   2.620
  108   2H5*    G  14          2H5*        G  14   8.524  10.691   2.800
  109    H4*    G  14           H4*        G  14   6.256  10.364   1.922
  110    H3*    G  14           H3*        G  14   6.406  12.954   0.863
  111    H1*    G  14           H1*        G  14   4.035  11.641   3.257
  112    H8     G  14           H8         G  14   5.996  14.174   5.488
  113    H1     G  14           H1         G  14   0.778  11.597   8.120
  114   1H2     G  14          H21         G  14   0.545   9.732   5.105
  115   2H2     G  14          H22         G  14  -0.140   9.977   6.707
  116   1H2*    G  14          1H2*        G  14   6.096  13.848   3.118
  117   2H2*    G  14          2H2*        G  14   4.430  13.953   2.415
  118    H5T    G  14           H5T        G  14   7.741  11.055   0.352
  119   1H5*    T  15          1H5*        T  15   2.505   8.251   0.032
  120   2H5*    T  15          2H5*        T  15   2.227   9.971  -0.259
  121    H4*    T  15           H4*        T  15   2.799   8.673   2.436
  122    H3*    T  15           H3*        T  15   0.478   8.451   1.350
  123   1H2*    T  15          1H2*        T  15   0.419  10.845   0.611
  124   2H2*    T  15          2H2*        T  15  -0.644  11.096   2.023
  125    H1*    T  15           H1*        T  15   1.273  11.444   3.652
  126    H3     T  15           H3         T  15   1.550  15.904   3.310
  127   1H5M    T  15          H51         T  15   2.013  14.302  -1.670
  128   2H5M    T  15          H52         T  15   2.905  15.740  -1.130
  129   3H5M    T  15          H53         T  15   3.705  14.155  -1.147
  130    H6     T  15           H6         T  15   2.214  12.337   0.167
  131   1H5*    G  16          1H5*        G  16  -0.423  11.000   4.422
  132   2H5*    G  16          2H5*        G  16  -1.591  10.320   5.568
  133    H4*    G  16           H4*        G  16  -2.212  12.597   4.841
  134    H3*    G  16           H3*        G  16  -4.034  10.656   5.164
  135    H1*    G  16           H1*        G  16  -4.134  12.737   2.113
  136    H8     G  16           H8         G  16  -4.133   9.502   0.567
  137    H1     G  16           H1         G  16  -0.721  13.460  -3.093
  138   1H2     G  16          H21         G  16  -0.686  15.608  -0.265
  139   2H2     G  16          H22         G  16  -0.155  15.390  -1.928
  140   1H2*    G  16          1H2*        G  16  -3.553   9.873   2.851
  141   2H2*    G  16          2H2*        G  16  -5.196  10.556   2.759
  142   1H5*    C  17          1H5*        C  17  -8.955  12.764   4.088
  143   2H5*    C  17          2H5*        C  17  -8.739  11.197   4.881
  144    H4*    C  17           H4*        C  17 -10.226  10.973   3.006
  145    H3*    C  17           H3*        C  17  -7.961   9.471   3.351
  146    H1*    C  17           H1*        C  17  -9.583  10.812  -0.224
  147   1H4     C  17          H41         C  17  -3.796  13.886  -1.781
  148   2H4     C  17          H42         C  17  -4.558  13.554  -3.340
  149    H5     C  17           H5         C  17  -4.969  13.516   0.403
  150    H6     C  17           H6         C  17  -6.794  12.458   1.486
  151   1H2*    C  17          1H2*        C  17  -7.010  10.079   1.288
  152   2H2*    C  17          2H2*        C  17  -8.076   8.973   0.356
  153   1H5*  3DR  18          1H5*      3DR  18 -11.976   8.330   0.783
  154   2H5*  3DR  18          2H5*      3DR  18 -12.209   6.574   0.839
  155   1H4*  3DR  18          1H4*      3DR  18 -13.038   7.488  -1.270
  156    H3*  3DR  18           H3*      3DR  18 -11.434   5.263  -1.140
  157   1H2*  3DR  18          1H2*      3DR  18  -9.462   6.615  -1.659
  158   2H2*  3DR  18          2H2*      3DR  18  -9.925   5.901  -3.292
  159   1H1*  3DR  18          1H1*      3DR  18 -11.204   7.817  -3.809
  160   2H1*  3DR  18          2H1*      3DR  18  -9.692   8.500  -3.145
  161   1H5*    T  19          1H5*        T  19 -10.608   5.534  -5.367
  162   2H5*    T  19          2H5*        T  19 -11.538   4.258  -6.163
  163    H4*    T  19           H4*        T  19  -9.280   4.390  -7.044
  164    H3*    T  19           H3*        T  19 -10.422   1.988  -6.371
  165   1H2*    T  19          1H2*        T  19  -9.135   1.906  -4.314
  166   2H2*    T  19          2H2*        T  19  -8.159   0.849  -5.424
  167    H1*    T  19           H1*        T  19  -6.859   2.806  -6.077
  168    H3     T  19           H3         T  19  -3.519   3.793  -3.242
  169   1H5M    T  19          H51         T  19  -7.040   1.220  -0.368
  170   2H5M    T  19          H52         T  19  -5.943   2.374   0.436
  171   3H5M    T  19          H53         T  19  -7.573   2.892  -0.065
  172    H6     T  19           H6         T  19  -8.014   2.251  -2.564
  173   1H5*    G  20          1H5*        G  20  -5.975   2.043  -8.974
  174   2H5*    G  20          2H5*        G  20  -6.174   0.553  -9.911
  175    H4*    G  20           H4*        G  20  -3.860   0.821  -9.341
  176    H3*    G  20           H3*        G  20  -5.406  -1.466  -8.478
  177    H1*    G  20           H1*        G  20  -2.362   0.032  -6.932
  178    H8     G  20           H8         G  20  -5.519  -0.163  -4.348
  179    H1     G  20           H1         G  20  -0.012   1.576  -1.709
  180   1H2     G  20          H21         G  20   1.451   1.418  -4.947
  181   2H2     G  20          H22         G  20   1.686   1.750  -3.230
  182   1H2*    G  20          1H2*        G  20  -5.043  -1.187  -6.388
  183   2H2*    G  20          2H2*        G  20  -3.520  -2.130  -6.739
  184   1H5*    T  21          1H5*        T  21  -0.753  -1.001  -8.993
  185   2H5*    T  21          2H5*        T  21  -0.203  -2.375  -9.966
  186    H4*    T  21           H4*        T  21   1.607  -1.467  -8.669
  187    H3*    T  21           H3*        T  21   1.095  -4.145  -8.787
  188   1H2*    T  21          1H2*        T  21   0.079  -4.098  -6.648
  189   2H2*    T  21          2H2*        T  21   1.713  -4.586  -6.092
  190    H1*    T  21           H1*        T  21   2.113  -2.112  -5.349
  191    H3     T  21           H3         T  21  -0.038  -1.465  -1.566
  192   1H5M    T  21          H51         T  21  -3.397  -4.344  -4.381
  193   2H5M    T  21          H52         T  21  -3.993  -3.252  -3.115
  194   3H5M    T  21          H53         T  21  -3.945  -2.704  -4.796
  195    H6     T  21           H6         T  21  -1.414  -3.248  -5.797
  196   1H5*    T  22          1H5*        T  22   4.669  -2.580  -6.089
  197   2H5*    T  22          2H5*        T  22   6.053  -3.609  -6.499
  198    H4*    T  22           H4*        T  22   6.201  -2.953  -4.202
  199    H3*    T  22           H3*        T  22   6.405  -5.591  -4.995
  200   1H2*    T  22          1H2*        T  22   4.201  -6.044  -4.095
  201   2H2*    T  22          2H2*        T  22   5.258  -6.499  -2.683
  202    H1*    T  22           H1*        T  22   4.659  -4.222  -1.624
  203    H3     T  22           H3         T  22   0.708  -3.970   0.142
  204   1H5M    T  22          H51         T  22  -0.236  -5.286  -4.770
  205   2H5M    T  22          H52         T  22  -0.090  -6.914  -4.071
  206   3H5M    T  22          H53         T  22  -1.379  -5.806  -3.477
  207    H6     T  22           H6         T  22   2.114  -5.700  -4.114
  208   1H5*    T  23          1H5*        T  23   6.936  -5.037  -0.318
  209   2H5*    T  23          2H5*        T  23   8.176  -6.190   0.207
  210    H4*    T  23           H4*        T  23   6.330  -6.290   1.714
  211    H3*    T  23           H3*        T  23   7.260  -8.633   0.373
  212   1H2*    T  23          1H2*        T  23   5.063  -8.733  -0.585
  213   2H2*    T  23          2H2*        T  23   4.684  -9.696   0.892
  214    H1*    T  23           H1*        T  23   3.537  -7.409   1.813
  215    H3     T  23           H3         T  23  -0.516  -7.541   0.455
  216   1H5M    T  23          H51         T  23   2.148  -7.693  -4.041
  217   2H5M    T  23          H52         T  23   2.299  -9.399  -3.635
  218   3H5M    T  23          H53         T  23   0.689  -8.701  -3.949
  219    H6     T  23           H6         T  23   3.602  -8.168  -1.905
  220   1H5*    G  24          1H5*        G  24   4.665  -8.884   4.461
  221   2H5*    G  24          2H5*        G  24   5.235 -10.291   5.375
  222    H4*    G  24           H4*        G  24   2.826  -9.989   5.592
  223    H3*    G  24           H3*        G  24   3.920 -12.487   4.565
  224    H1*    G  24           H1*        G  24   0.636 -10.727   4.415
  225    H8     G  24           H8         G  24   1.870 -10.754   0.697
  226    H1     G  24           H1         G  24  -4.402 -10.063   1.536
  227   1H2     G  24          H21         G  24  -3.754 -10.516   5.010
  228   2H2     G  24          H22         G  24  -4.962 -10.184   3.766
  229   1H2*    G  24          1H2*        G  24   2.542 -12.447   2.800
  230   2H2*    G  24          2H2*        G  24   1.310 -13.073   3.964
  231   1H5*    T  25          1H5*        T  25   0.071 -12.538   7.771
  232   2H5*    T  25          2H5*        T  25   0.217 -14.073   8.645
  233    H4*    T  25           H4*        T  25  -2.123 -13.352   8.315
  234    H3*    T  25           H3*        T  25  -1.357 -15.945   7.998
  235   1H2*    T  25          1H2*        T  25  -1.005 -15.778   5.795
  236   2H2*    T  25          2H2*        T  25  -2.651 -16.492   5.692
  237    H1*    T  25           H1*        T  25  -3.730 -14.283   5.689
  238    H3     T  25           H3         T  25  -4.636 -13.113   1.617
  239   1H5M    T  25          H51         T  25   0.438 -13.176   2.038
  240   2H5M    T  25          H52         T  25   0.193 -14.917   1.698
  241   3H5M    T  25          H53         T  25  -0.241 -13.656   0.422
  242    H6     T  25           H6         T  25  -0.583 -14.361   3.840
  243   1H5*    G  26          1H5*        G  26  -6.270 -14.947   6.797
  244   2H5*    G  26          2H5*        G  26  -6.908 -16.341   7.682
  245    H4*    G  26           H4*        G  26  -8.321 -15.938   5.794
  246    H3*    G  26           H3*        G  26  -7.333 -18.441   6.310
  247    H1*    G  26           H1*        G  26  -7.739 -17.121   2.908
  248    H8     G  26           H8         G  26  -3.899 -17.421   3.398
  249    H1     G  26           H1         G  26  -5.632 -14.800  -2.150
  250   1H2     G  26          H21         G  26  -8.954 -14.815  -0.886
  251   2H2     G  26          H22         G  26  -7.900 -14.427  -2.235
  252    H3T    G  26           H3T        G  26  -8.929 -17.691   4.062
  253   1H2*    G  26          1H2*        G  26  -5.495 -18.049   4.805
  254   2H2*    G  26          2H2*        G  26  -6.584 -19.123   3.847
  Start of MODEL    4
    1   1H5*    C   1          1H5*        C   1  -8.434 -14.788  -9.598
    2   2H5*    C   1          2H5*        C   1  -9.089 -13.142  -9.503
    3    H4*    C   1           H4*        C   1  -9.979 -14.538  -7.702
    4    H3*    C   1           H3*        C   1  -9.050 -12.003  -7.329
    5    H1*    C   1           H1*        C   1  -8.564 -15.186  -4.931
    6   1H4     C   1          H41         C   1  -2.198 -15.757  -3.313
    7   2H4     C   1          H42         C   1  -3.117 -15.653  -1.815
    8    H5     C   1           H5         C   1  -3.414 -15.651  -5.614
    9    H6     C   1           H6         C   1  -5.314 -15.462  -6.715
   10   1H2*    C   1          1H2*        C   1  -6.971 -12.928  -6.628
   11   2H2*    C   1          2H2*        C   1  -7.352 -12.807  -4.980
   12    H5T    C   1           H5T        C   1  -7.124 -12.529  -8.489
   13   1H5*    A   2          1H5*        A   2 -12.314 -13.520  -3.665
   14   2H5*    A   2          2H5*        A   2 -13.374 -12.123  -3.940
   15    H4*    A   2           H4*        A   2 -13.476 -12.919  -1.600
   16    H3*    A   2           H3*        A   2 -13.492 -10.319  -2.171
   17    H1*    A   2           H1*        A   2 -10.887 -11.645   0.391
   18    H8     A   2           H8         A   2  -9.258 -11.271  -3.305
   19   1H6     A   2          H61         A   2  -3.914 -12.794  -0.677
   20   2H6     A   2          H62         A   2  -4.710 -12.323  -2.178
   21    H2     A   2           H2         A   2  -7.120 -12.856   2.545
   22   1H2*    A   2          1H2*        A   2 -11.147 -10.317  -2.467
   23   2H2*    A   2          2H2*        A   2 -11.300  -9.379  -0.976
   24   1H5*    C   3          1H5*        C   3 -12.283 -11.540   2.515
   25   2H5*    C   3          2H5*        C   3 -13.312 -10.402   3.406
   26    H4*    C   3           H4*        C   3 -11.312 -10.886   4.688
   27    H3*    C   3           H3*        C   3 -12.222  -8.351   4.303
   28    H1*    C   3           H1*        C   3  -8.544  -9.646   4.229
   29   1H4     C   3          H41         C   3  -6.050  -8.814  -2.118
   30   2H4     C   3          H42         C   3  -4.784  -9.425  -1.055
   31    H5     C   3           H5         C   3  -8.339  -8.340  -1.244
   32    H6     C   3           H6         C   3  -9.765  -8.330   0.456
   33   1H2*    C   3          1H2*        C   3 -10.726  -8.214   2.444
   34   2H2*    C   3          2H2*        C   3 -10.187  -7.036   3.511
   35   1H5*    A   4          1H5*        A   4  -7.978  -8.787   6.851
   36   2H5*    A   4          2H5*        A   4  -8.181  -7.544   8.096
   37    H4*    A   4           H4*        A   4  -5.872  -7.657   7.478
   38    H3*    A   4           H3*        A   4  -7.285  -5.262   7.437
   39    H1*    A   4           H1*        A   4  -4.407  -6.251   5.375
   40    H8     A   4           H8         A   4  -7.238  -6.008   2.607
   41   1H6     A   4          H61         A   4  -2.649  -7.364  -1.379
   42   2H6     A   4          H62         A   4  -4.340  -6.894  -1.269
   43    H2     A   4           H2         A   4  -0.994  -7.441   2.842
   44   1H2*    A   4          1H2*        A   4  -7.211  -5.222   5.018
   45   2H2*    A   4          2H2*        A   4  -5.770  -4.200   5.461
   46   1H5*    A   5          1H5*        A   5  -2.711  -5.380   9.414
   47   2H5*    A   5          2H5*        A   5  -2.740  -3.931  10.440
   48    H4*    A   5           H4*        A   5  -0.438  -4.471   9.696
   49    H3*    A   5           H3*        A   5  -1.356  -1.959   9.765
   50    H1*    A   5           H1*        A   5   0.343  -3.153   6.648
   51    H8     A   5           H8         A   5  -3.578  -3.461   5.958
   52   1H6     A   5          H61         A   5  -2.072  -4.328   0.045
   53   2H6     A   5          H62         A   5  -3.395  -4.247   1.201
   54    H2     A   5           H2         A   5   1.784  -3.925   2.458
   55   1H2*    A   5          1H2*        A   5  -2.390  -2.220   7.576
   56   2H2*    A   5          2H2*        A   5  -0.994  -1.154   7.219
   57   1H5*    A   6          1H5*        A   6   3.321  -2.252   7.817
   58   2H5*    A   6          2H5*        A   6   4.007  -0.825   8.615
   59    H4*    A   6           H4*        A   6   5.097  -1.231   6.474
   60    H3*    A   6           H3*        A   6   4.291   1.241   7.251
   61    H1*    A   6           H1*        A   6   3.843   0.014   3.741
   62    H8     A   6           H8         A   6   0.360  -0.168   5.509
   63   1H6     A   6          H61         A   6  -2.068  -1.322  -0.069
   64   2H6     A   6          H62         A   6  -2.415  -1.111   1.641
   65    H2     A   6           H2         A   6   2.482  -0.985  -0.474
   66   1H2*    A   6          1H2*        A   6   2.182   0.948   6.113
   67   2H2*    A   6          2H2*        A   6   3.063   2.029   4.969
   68   1H5*    C   7          1H5*        C   7   6.419   0.986   2.860
   69   2H5*    C   7          2H5*        C   7   7.488   2.399   2.817
   70    H4*    C   7           H4*        C   7   6.665   1.840   0.588
   71    H3*    C   7           H3*        C   7   6.742   4.393   1.493
   72    H1*    C   7           H1*        C   7   3.931   3.085  -0.471
   73   1H4     C   7          H41         C   7  -1.913   2.202   2.815
   74   2H4     C   7          H42         C   7  -2.129   1.797   1.110
   75    H5     C   7           H5         C   7   0.359   2.955   3.661
   76    H6     C   7           H6         C   7   2.669   3.347   3.101
   77   1H2*    C   7          1H2*        C   7   4.440   4.229   2.287
   78   2H2*    C   7          2H2*        C   7   4.275   5.177   0.746
   79   1H5*    A   8          1H5*        A   8   6.870   3.421  -3.051
   80   2H5*    A   8          2H5*        A   8   7.732   4.678  -3.957
   81    H4*    A   8           H4*        A   8   6.150   3.373  -5.363
   82    H3*    A   8           H3*        A   8   6.451   6.005  -5.737
   83    H1*    A   8           H1*        A   8   3.041   4.592  -5.432
   84    H8     A   8           H8         A   8   3.516   5.207  -1.439
   85   1H6     A   8          H61         A   8  -2.562   4.637  -1.137
   86   2H6     A   8          H62         A   8  -1.113   5.132  -0.271
   87    H2     A   8           H2         A   8  -1.369   4.393  -5.548
   88   1H2*    A   8          1H2*        A   8   4.790   6.466  -3.829
   89   2H2*    A   8          2H2*        A   8   3.916   6.842  -5.380
   90   1H5*  PYP   9          1H5*      PYP   9   3.881   8.688  -8.999
   91   2H5*  PYP   9          2H5*      PYP   9   3.436   9.189  -7.356
   92    H4*  PYP   9           H4*      PYP   9   2.425   6.714  -8.790
   93    H1*  PYP   9           H1*      PYP   9  -0.172   7.021  -7.017
   94    H1   PYP   9           H1       PYP   9   2.218   8.581  -4.503
   95    H2   PYP   9           H2       PYP   9   1.667   8.902  -2.137
   96    H3   PYP   9           H3       PYP   9   0.022   8.913  -0.295
   97    H4   PYP   9           H4       PYP   9  -2.330   8.562   0.527
   98    H5   PYP   9           H5       PYP   9  -4.668   7.948   0.074
   99    H6   PYP   9           H6       PYP   9  -6.478   7.228  -1.521
  100    H7   PYP   9           H7       PYP   9  -5.870   6.870  -3.971
  101    H8   PYP   9           H8       PYP   9  -4.296   6.856  -5.753
  102    H9   PYP   9           H9       PYP   9  -2.037   7.191  -6.607
  103   2H2*  PYP   9          2H2*      PYP   9  -0.504   9.398  -7.384
  104   1H2*  PYP   9          1H2*      PYP   9   1.221   9.715  -6.960
  105    H3*  PYP   9           H3*      PYP   9   1.582   9.073  -9.446
  106    H3T  PYP   9           H3T      PYP   9   0.013   6.829  -8.781
  107   1H5*    G  14          1H5*        G  14   7.326  14.753  -0.976
  108   2H5*    G  14          2H5*        G  14   5.927  15.727  -1.473
  109    H4*    G  14           H4*        G  14   5.037  13.815  -2.724
  110    H3*    G  14           H3*        G  14   6.613  12.137  -1.248
  111    H1*    G  14           H1*        G  14   6.833  12.636  -4.828
  112    H8     G  14           H8         G  14  10.415  13.363  -3.935
  113    H1     G  14           H1         G  14   8.736  15.669  -9.651
  114   1H2     G  14          H21         G  14   5.418  14.948  -8.583
  115   2H2     G  14          H22         G  14   6.392  15.575  -9.918
  116   1H2*    G  14          1H2*        G  14   8.611  13.039  -2.405
  117   2H2*    G  14          2H2*        G  14   8.320  11.460  -3.238
  118    H5T    G  14           H5T        G  14   4.817  13.655  -0.539
  119   1H5*    T  15          1H5*        T  15   2.827   9.430  -0.510
  120   2H5*    T  15          2H5*        T  15   2.848  10.049  -2.166
  121    H4*    T  15           H4*        T  15   3.258  11.687   0.367
  122    H3*    T  15           H3*        T  15   0.925  10.850  -0.295
  123   1H2*    T  15          1H2*        T  15   1.238  11.377  -2.723
  124   2H2*    T  15          2H2*        T  15   0.248  12.824  -2.378
  125    H1*    T  15           H1*        T  15   2.222  14.241  -1.645
  126    H3     T  15           H3         T  15   3.209  16.009  -5.648
  127   1H5M    T  15          H51         T  15   3.392  10.846  -6.565
  128   2H5M    T  15          H52         T  15   4.515  11.919  -7.427
  129   3H5M    T  15          H53         T  15   5.037  11.098  -5.941
  130    H6     T  15           H6         T  15   3.274  11.517  -3.957
  131   1H5*    G  16          1H5*        G  16  -0.689  15.059   2.516
  132   2H5*    G  16          2H5*        G  16  -1.883  14.642   3.752
  133    H4*    G  16           H4*        G  16  -2.855  16.000   1.942
  134    H3*    G  16           H3*        G  16  -4.174  13.921   3.029
  135    H1*    G  16           H1*        G  16  -4.152  14.434  -0.603
  136    H8     G  16           H8         G  16  -2.938  10.983  -0.549
  137    H1     G  16           H1         G  16  -0.445  14.074  -5.543
  138   1H2     G  16          H21         G  16  -1.537  17.037  -3.927
  139   2H2     G  16          H22         G  16  -0.722  16.360  -5.331
  140   1H2*    G  16          1H2*        G  16  -3.111  12.397   1.367
  141   2H2*    G  16          2H2*        G  16  -4.821  12.502   0.870
  142   1H5*    C  17          1H5*        C  17  -9.153  14.087   0.762
  143   2H5*    C  17          2H5*        C  17  -8.811  13.042   2.147
  144    H4*    C  17           H4*        C  17  -9.956  11.821   0.443
  145    H3*    C  17           H3*        C  17  -7.610  11.002   1.524
  146    H1*    C  17           H1*        C  17  -8.809  10.534  -2.421
  147   1H4     C  17          H41         C  17  -3.446  13.968  -4.562
  148   2H4     C  17          H42         C  17  -3.893  12.949  -5.935
  149    H5     C  17           H5         C  17  -4.845  14.179  -2.518
  150    H6     C  17           H6         C  17  -6.601  13.235  -1.246
  151   1H2*    C  17          1H2*        C  17  -6.430  10.960  -0.530
  152   2H2*    C  17          2H2*        C  17  -7.187   9.407  -1.028
  153   1H5*  3DR  18          1H5*      3DR  18 -11.769   8.351   0.492
  154   2H5*  3DR  18          2H5*      3DR  18 -11.582   6.587   0.519
  155   1H4*  3DR  18          1H4*      3DR  18 -13.139   7.270  -1.242
  156    H3*  3DR  18           H3*      3DR  18 -11.240   5.414  -1.659
  157   1H2*  3DR  18          1H2*      3DR  18  -9.649   7.165  -2.193
  158   2H2*  3DR  18          2H2*      3DR  18 -10.034   6.470  -3.850
  159   1H1*  3DR  18          1H1*      3DR  18 -11.646   8.119  -4.228
  160   2H1*  3DR  18          2H1*      3DR  18 -10.311   9.049  -3.497
  161   1H5*    T  19          1H5*        T  19 -10.815   5.850  -5.751
  162   2H5*    T  19          2H5*        T  19 -11.665   4.531  -6.563
  163    H4*    T  19           H4*        T  19  -9.454   4.876  -7.509
  164    H3*    T  19           H3*        T  19 -10.402   2.384  -6.914
  165   1H2*    T  19          1H2*        T  19  -9.124   2.353  -4.854
  166   2H2*    T  19          2H2*        T  19  -8.083   1.365  -5.957
  167    H1*    T  19           H1*        T  19  -6.892   3.399  -6.602
  168    H3     T  19           H3         T  19  -3.561   4.308  -3.711
  169   1H5M    T  19          H51         T  19  -7.156   1.802  -0.885
  170   2H5M    T  19          H52         T  19  -6.066   2.958  -0.077
  171   3H5M    T  19          H53         T  19  -7.687   3.479  -0.611
  172    H6     T  19           H6         T  19  -8.092   2.835  -3.120
  173   1H5*    G  20          1H5*        G  20  -5.825   2.760  -9.115
  174   2H5*    G  20          2H5*        G  20  -5.887   1.349 -10.186
  175    H4*    G  20           H4*        G  20  -3.664   1.565  -9.344
  176    H3*    G  20           H3*        G  20  -5.299  -0.764  -8.778
  177    H1*    G  20           H1*        G  20  -2.415   0.613  -6.893
  178    H8     G  20           H8         G  20  -5.771   0.278  -4.597
  179    H1     G  20           H1         G  20  -0.433   1.645  -1.426
  180   1H2     G  20          H21         G  20   1.240   1.669  -4.572
  181   2H2     G  20          H22         G  20   1.370   1.910  -2.827
  182   1H2*    G  20          1H2*        G  20  -5.129  -0.626  -6.662
  183   2H2*    G  20          2H2*        G  20  -3.587  -1.558  -6.935
  184   1H5*    T  21          1H5*        T  21  -0.528  -0.367  -9.098
  185   2H5*    T  21          2H5*        T  21  -0.031  -1.717 -10.133
  186    H4*    T  21           H4*        T  21   1.808  -0.944  -8.787
  187    H3*    T  21           H3*        T  21   1.199  -3.591  -9.037
  188   1H2*    T  21          1H2*        T  21   0.171  -3.611  -6.893
  189   2H2*    T  21          2H2*        T  21   1.784  -4.184  -6.362
  190    H1*    T  21           H1*        T  21   2.278  -1.769  -5.502
  191    H3     T  21           H3         T  21   0.156  -1.333  -1.675
  192   1H5M    T  21          H51         T  21  -3.798  -2.093  -4.984
  193   2H5M    T  21          H52         T  21  -3.341  -3.793  -4.719
  194   3H5M    T  21          H53         T  21  -3.879  -2.786  -3.359
  195    H6     T  21           H6         T  21  -1.296  -2.696  -6.036
  196   1H5*    T  22          1H5*        T  22   4.684  -2.235  -6.176
  197   2H5*    T  22          2H5*        T  22   6.083  -3.234  -6.605
  198    H4*    T  22           H4*        T  22   6.172  -2.716  -4.272
  199    H3*    T  22           H3*        T  22   6.364  -5.312  -5.222
  200   1H2*    T  22          1H2*        T  22   4.165  -5.808  -4.315
  201   2H2*    T  22          2H2*        T  22   5.228  -6.314  -2.925
  202    H1*    T  22           H1*        T  22   4.638  -4.061  -1.794
  203    H3     T  22           H3         T  22   0.711  -3.969   0.056
  204   1H5M    T  22          H51         T  22  -1.433  -5.489  -3.679
  205   2H5M    T  22          H52         T  22  -0.295  -4.868  -4.931
  206   3H5M    T  22          H53         T  22  -0.159  -6.551  -4.384
  207    H6     T  22           H6         T  22   2.055  -5.375  -4.339
  208   1H5*    T  23          1H5*        T  23   6.995  -5.074  -0.569
  209   2H5*    T  23          2H5*        T  23   8.201  -6.290  -0.113
  210    H4*    T  23           H4*        T  23   6.325  -6.444   1.353
  211    H3*    T  23           H3*        T  23   7.159  -8.744  -0.197
  212   1H2*    T  23          1H2*        T  23   4.904  -8.795  -0.962
  213   2H2*    T  23          2H2*        T  23   4.588  -9.718   0.555
  214    H1*    T  23           H1*        T  23   3.591  -7.366   1.492
  215    H3     T  23           H3         T  23  -0.542  -7.556   0.268
  216   1H5M    T  23          H51         T  23   2.000  -7.357  -4.305
  217   2H5M    T  23          H52         T  23   2.158  -9.085  -4.031
  218   3H5M    T  23          H53         T  23   0.539  -8.365  -4.245
  219    H6     T  23           H6         T  23   3.509  -7.969  -2.253
  220   1H5*    G  24          1H5*        G  24   4.926  -8.851   3.974
  221   2H5*    G  24          2H5*        G  24   5.518 -10.214   4.940
  222    H4*    G  24           H4*        G  24   3.156  -9.765   5.352
  223    H3*    G  24           H3*        G  24   4.042 -12.388   4.461
  224    H1*    G  24           H1*        G  24   0.834 -10.491   4.430
  225    H8     G  24           H8         G  24   1.815 -10.734   0.662
  226    H1     G  24           H1         G  24  -4.425 -10.142   1.786
  227   1H2     G  24          H21         G  24  -3.590 -10.438   5.235
  228   2H2     G  24          H22         G  24  -4.872 -10.165   4.052
  229   1H2*    G  24          1H2*        G  24   2.503 -12.401   2.788
  230   2H2*    G  24          2H2*        G  24   1.377 -12.895   4.108
  231   1H5*    T  25          1H5*        T  25   0.419 -11.912   7.822
  232   2H5*    T  25          2H5*        T  25   0.570 -13.314   8.895
  233    H4*    T  25           H4*        T  25  -1.756 -12.524   8.616
  234    H3*    T  25           H3*        T  25  -1.142 -15.174   8.642
  235   1H2*    T  25          1H2*        T  25  -0.964 -15.341   6.382
  236   2H2*    T  25          2H2*        T  25  -2.644 -15.965   6.533
  237    H1*    T  25           H1*        T  25  -3.602 -13.687   6.267
  238    H3     T  25           H3         T  25  -4.716 -13.205   2.101
  239   1H5M    T  25          H51         T  25   0.171 -14.883   2.242
  240   2H5M    T  25          H52         T  25  -0.369 -13.859   0.802
  241   3H5M    T  25          H53         T  25   0.347 -13.100   2.289
  242    H6     T  25           H6         T  25  -0.560 -14.097   4.300
  243   1H5*    G  26          1H5*        G  26  -6.141 -14.097   7.700
  244   2H5*    G  26          2H5*        G  26  -6.705 -15.269   8.902
  245    H4*    G  26           H4*        G  26  -8.317 -15.145   7.125
  246    H3*    G  26           H3*        G  26  -7.431 -17.544   8.043
  247    H1*    G  26           H1*        G  26  -7.935 -16.963   4.431
  248    H8     G  26           H8         G  26  -4.091 -17.283   4.872
  249    H1     G  26           H1         G  26  -5.861 -15.460  -0.975
  250   1H2     G  26          H21         G  26  -9.159 -15.186   0.328
  251   2H2     G  26          H22         G  26  -8.117 -15.010  -1.076
  252    H3T    G  26           H3T        G  26  -9.096 -17.174   5.754
  253   1H2*    G  26          1H2*        G  26  -5.646 -17.532   6.413
  254   2H2*    G  26          2H2*        G  26  -6.799 -18.745   5.744
  Start of MODEL    5
    1   1H5*    C   1          1H5*        C   1  -9.719 -18.872  -7.949
    2   2H5*    C   1          2H5*        C   1 -10.319 -17.264  -8.400
    3    H4*    C   1           H4*        C   1 -11.017 -17.875  -6.127
    4    H3*    C   1           H3*        C   1 -10.018 -15.408  -6.799
    5    H1*    C   1           H1*        C   1  -9.357 -17.578  -3.488
    6   1H4     C   1          H41         C   1  -2.897 -17.694  -2.184
    7   2H4     C   1          H42         C   1  -3.725 -17.080  -0.756
    8    H5     C   1           H5         C   1  -4.263 -18.397  -4.285
    9    H6     C   1           H6         C   1  -6.237 -18.558  -5.265
   10   1H2*    C   1          1H2*        C   1  -7.896 -16.133  -6.001
   11   2H2*    C   1          2H2*        C   1  -8.127 -15.401  -4.479
   12    H5T    C   1           H5T        C   1  -8.147 -17.564  -8.996
   13   1H5*    A   2          1H5*        A   2 -12.738 -15.593  -2.638
   14   2H5*    A   2          2H5*        A   2 -13.812 -14.265  -3.119
   15    H4*    A   2           H4*        A   2 -13.715 -14.570  -0.659
   16    H3*    A   2           H3*        A   2 -13.782 -12.137  -1.783
   17    H1*    A   2           H1*        A   2 -11.093 -12.961   0.872
   18    H8     A   2           H8         A   2  -9.579 -13.335  -2.876
   19   1H6     A   2          H61         A   2  -4.064 -13.709  -0.157
   20   2H6     A   2          H62         A   2  -4.917 -13.714  -1.699
   21    H2     A   2           H2         A   2  -7.193 -13.227   3.095
   22   1H2*    A   2          1H2*        A   2 -11.454 -12.174  -2.168
   23   2H2*    A   2          2H2*        A   2 -11.570 -10.981  -0.867
   24   1H5*    C   3          1H5*        C   3 -12.631 -12.218   3.058
   25   2H5*    C   3          2H5*        C   3 -13.671 -10.913   3.654
   26    H4*    C   3           H4*        C   3 -11.671 -11.085   5.024
   27    H3*    C   3           H3*        C   3 -12.606  -8.709   4.068
   28    H1*    C   3           H1*        C   3  -8.919  -9.957   4.321
   29   1H4     C   3          H41         C   3  -6.322 -10.265  -2.037
   30   2H4     C   3          H42         C   3  -5.023 -10.399  -0.851
   31    H5     C   3           H5         C   3  -8.682  -9.870  -1.301
   32    H6     C   3           H6         C   3 -10.143  -9.639   0.339
   33   1H2*    C   3          1H2*        C   3 -11.088  -8.969   2.247
   34   2H2*    C   3          2H2*        C   3 -10.570  -7.582   3.035
   35   1H5*    A   4          1H5*        A   4  -8.412  -8.891   6.561
   36   2H5*    A   4          2H5*        A   4  -8.660  -7.579   7.724
   37    H4*    A   4           H4*        A   4  -6.308  -7.840   7.309
   38    H3*    A   4           H3*        A   4  -7.567  -5.402   7.163
   39    H1*    A   4           H1*        A   4  -4.717  -6.460   5.115
   40    H8     A   4           H8         A   4  -7.595  -6.477   2.399
   41   1H6     A   4          H61         A   4  -2.977  -7.646  -1.631
   42   2H6     A   4          H62         A   4  -4.703  -7.339  -1.506
   43    H2     A   4           H2         A   4  -1.269  -7.469   2.562
   44   1H2*    A   4          1H2*        A   4  -7.544  -5.495   4.728
   45   2H2*    A   4          2H2*        A   4  -6.112  -4.440   5.094
   46   1H5*    A   5          1H5*        A   5  -2.881  -5.550   9.028
   47   2H5*    A   5          2H5*        A   5  -2.991  -4.119  10.073
   48    H4*    A   5           H4*        A   5  -0.653  -4.532   9.348
   49    H3*    A   5           H3*        A   5  -1.687  -2.072   9.447
   50    H1*    A   5           H1*        A   5   0.039  -3.114   6.288
   51    H8     A   5           H8         A   5  -3.864  -3.654   5.637
   52   1H6     A   5          H61         A   5  -2.349  -4.478  -0.283
   53   2H6     A   5          H62         A   5  -3.667  -4.482   0.881
   54    H2     A   5           H2         A   5   1.492  -3.858   2.103
   55   1H2*    A   5          1H2*        A   5  -2.731  -2.373   7.274
   56   2H2*    A   5          2H2*        A   5  -1.405  -1.218   6.901
   57   1H5*    A   6          1H5*        A   6   2.992  -2.076   7.421
   58   2H5*    A   6          2H5*        A   6   3.596  -0.601   8.199
   59    H4*    A   6           H4*        A   6   4.650  -0.935   6.022
   60    H3*    A   6           H3*        A   6   3.711   1.477   6.828
   61    H1*    A   6           H1*        A   6   3.238   0.216   3.359
   62    H8     A   6           H8         A   6  -0.234  -0.162   5.097
   63   1H6     A   6          H61         A   6  -2.482  -1.508  -0.528
   64   2H6     A   6          H62         A   6  -2.879  -1.342   1.178
   65    H2     A   6           H2         A   6   2.045  -0.926  -0.832
   66   1H2*    A   6          1H2*        A   6   1.568   1.017   5.777
   67   2H2*    A   6          2H2*        A   6   2.324   2.172   4.615
   68   1H5*    C   7          1H5*        C   7   6.537   1.457   2.822
   69   2H5*    C   7          2H5*        C   7   7.494   2.944   2.969
   70    H4*    C   7           H4*        C   7   7.194   2.216   0.616
   71    H3*    C   7           H3*        C   7   7.110   4.801   1.327
   72    H1*    C   7           H1*        C   7   4.408   3.448  -0.853
   73   1H4     C   7          H41         C   7  -1.433   2.356   2.400
   74   2H4     C   7          H42         C   7  -1.618   1.866   0.715
   75    H5     C   7           H5         C   7   0.777   3.248   3.229
   76    H6     C   7           H6         C   7   3.066   3.736   2.689
   77   1H2*    C   7          1H2*        C   7   4.769   4.628   1.923
   78   2H2*    C   7          2H2*        C   7   4.728   5.543   0.361
   79   1H5*    A   8          1H5*        A   8   7.030   3.828  -3.450
   80   2H5*    A   8          2H5*        A   8   7.934   5.150  -4.215
   81    H4*    A   8           H4*        A   8   6.289   4.106  -5.749
   82    H3*    A   8           H3*        A   8   6.696   6.738  -5.780
   83    H1*    A   8           H1*        A   8   3.205   5.482  -5.568
   84    H8     A   8           H8         A   8   3.805   5.642  -1.515
   85   1H6     A   8          H61         A   8  -2.158   4.458  -1.078
   86   2H6     A   8          H62         A   8  -0.703   4.958  -0.232
   87    H2     A   8           H2         A   8  -1.135   4.725  -5.542
   88   1H2*    A   8          1H2*        A   8   5.125   7.011  -3.804
   89   2H2*    A   8          2H2*        A   8   4.234   7.645  -5.268
   90   1H5*  PYP   9          1H5*      PYP   9   4.347   9.965  -8.680
   91   2H5*  PYP   9          2H5*      PYP   9   3.949  10.246  -6.975
   92    H4*  PYP   9           H4*      PYP   9   2.830   8.045  -8.739
   93    H1*  PYP   9           H1*      PYP   9   0.241   8.174  -6.927
   94    H1   PYP   9           H1       PYP   9   2.670   9.444  -4.267
   95    H2   PYP   9           H2       PYP   9   2.239   9.290  -1.841
   96    H3   PYP   9           H3       PYP   9   0.757   8.769   0.032
   97    H4   PYP   9           H4       PYP   9  -1.467   7.984   0.897
   98    H5   PYP   9           H5       PYP   9  -3.749   7.168   0.465
   99    H6   PYP   9           H6       PYP   9  -5.571   6.516  -1.124
  100    H7   PYP   9           H7       PYP   9  -5.124   6.660  -3.627
  101    H8   PYP   9           H8       PYP   9  -3.682   7.160  -5.477
  102    H9   PYP   9           H9       PYP   9  -1.559   7.915  -6.372
  103   2H2*  PYP   9          2H2*      PYP   9   0.015  10.584  -6.865
  104   1H2*  PYP   9          1H2*      PYP   9   1.756  10.747  -6.434
  105    H3*  PYP   9           H3*      PYP   9   2.027  10.501  -9.023
  106    H3T  PYP   9           H3T      PYP   9   0.435   8.211  -8.681
  107   1H5*    G  14          1H5*        G  14  10.577  12.980   0.220
  108   2H5*    G  14          2H5*        G  14  10.623  11.335   0.881
  109    H4*    G  14           H4*        G  14   8.300  10.971   0.184
  110    H3*    G  14           H3*        G  14   8.599  13.131  -1.574
  111    H1*    G  14           H1*        G  14   6.251  12.777   1.148
  112    H8     G  14           H8         G  14   8.374  15.787   2.401
  113    H1     G  14           H1         G  14   3.502  14.072   6.158
  114   1H2     G  14          H21         G  14   3.050  11.413   3.845
  115   2H2     G  14          H22         G  14   2.532  12.085   5.387
  116   1H2*    G  14          1H2*        G  14   8.478  14.653   0.335
  117   2H2*    G  14          2H2*        G  14   6.791  14.709  -0.327
  118    H5T    G  14           H5T        G  14   9.760  11.100  -1.571
  119   1H5*    T  15          1H5*        T  15   4.514   8.610  -0.901
  120   2H5*    T  15          2H5*        T  15   4.227  10.203  -1.609
  121    H4*    T  15           H4*        T  15   4.987   9.634   1.284
  122    H3*    T  15           H3*        T  15   2.601   9.165   0.442
  123   1H2*    T  15          1H2*        T  15   2.474  11.295  -0.872
  124   2H2*    T  15          2H2*        T  15   1.496  11.899   0.489
  125    H1*    T  15           H1*        T  15   3.520  12.631   1.857
  126    H3     T  15           H3         T  15   3.678  16.863   0.371
  127   1H5M    T  15          H51         T  15   4.018  14.012  -4.030
  128   2H5M    T  15          H52         T  15   4.894  15.556  -3.927
  129   3H5M    T  15          H53         T  15   5.726  14.034  -3.540
  130    H6     T  15           H6         T  15   4.298  12.611  -1.766
  131   1H5*    G  16          1H5*        G  16   0.598  13.333   3.513
  132   2H5*    G  16          2H5*        G  16  -0.508  12.468   4.596
  133    H4*    G  16           H4*        G  16  -1.582  14.400   3.488
  134    H3*    G  16           H3*        G  16  -2.770  11.971   3.764
  135    H1*    G  16           H1*        G  16  -2.951  13.869   0.506
  136    H8     G  16           H8         G  16  -2.227  10.622  -0.685
  137    H1     G  16           H1         G  16   1.391  14.723  -3.971
  138   1H2     G  16          H21         G  16   0.644  17.028  -1.372
  139   2H2     G  16          H22         G  16   1.494  16.786  -2.895
  140   1H2*    G  16          1H2*        G  16  -1.941  11.273   1.627
  141   2H2*    G  16          2H2*        G  16  -3.674  11.590   1.279
  142   1H5*    C  17          1H5*        C  17  -7.668  13.793   1.485
  143   2H5*    C  17          2H5*        C  17  -7.226  12.626   2.739
  144    H4*    C  17           H4*        C  17  -8.714  11.664   1.088
  145    H3*    C  17           H3*        C  17  -6.578  10.486   2.003
  146    H1*    C  17           H1*        C  17  -7.454  10.530  -2.059
  147   1H4     C  17          H41         C  17  -2.199  14.532  -3.360
  148   2H4     C  17          H42         C  17  -2.551  13.719  -4.886
  149    H5     C  17           H5         C  17  -3.719  14.329  -1.338
  150    H6     C  17           H6         C  17  -5.464  13.121  -0.356
  151   1H2*    C  17          1H2*        C  17  -5.213  10.775   0.039
  152   2H2*    C  17          2H2*        C  17  -5.897   9.293  -0.704
  153   1H5*  3DR  18          1H5*      3DR  18 -10.641   7.875   1.448
  154   2H5*  3DR  18          2H5*      3DR  18 -10.653   6.119   1.217
  155   1H4*  3DR  18          1H4*      3DR  18 -12.171   7.203  -0.365
  156    H3*  3DR  18           H3*      3DR  18 -10.452   5.265  -1.128
  157   1H2*  3DR  18          1H2*      3DR  18  -8.743   6.924  -1.542
  158   2H2*  3DR  18          2H2*      3DR  18  -9.298   6.530  -3.252
  159   1H1*  3DR  18          1H1*      3DR  18 -10.771   8.346  -3.244
  160   2H1*  3DR  18          2H1*      3DR  18  -9.299   9.032  -2.506
  161   1H5*    T  19          1H5*        T  19 -10.280   6.086  -5.204
  162   2H5*    T  19          2H5*        T  19 -11.254   4.881  -6.061
  163    H4*    T  19           H4*        T  19  -9.078   5.172  -7.104
  164    H3*    T  19           H3*        T  19 -10.125   2.692  -6.648
  165   1H2*    T  19          1H2*        T  19  -8.773   2.439  -4.655
  166   2H2*    T  19          2H2*        T  19  -7.830   1.490  -5.879
  167    H1*    T  19           H1*        T  19  -6.538   3.494  -6.396
  168    H3     T  19           H3         T  19  -3.159   4.237  -3.514
  169   1H5M    T  19          H51         T  19  -7.215   3.131  -0.394
  170   2H5M    T  19          H52         T  19  -6.681   1.487  -0.818
  171   3H5M    T  19          H53         T  19  -5.582   2.580   0.063
  172    H6     T  19           H6         T  19  -7.667   2.689  -2.929
  173   1H5*    G  20          1H5*        G  20  -5.658   3.118  -9.078
  174   2H5*    G  20          2H5*        G  20  -5.818   1.784 -10.235
  175    H4*    G  20           H4*        G  20  -3.529   1.939  -9.554
  176    H3*    G  20           H3*        G  20  -5.127  -0.423  -9.061
  177    H1*    G  20           H1*        G  20  -2.105   0.807  -7.243
  178    H8     G  20           H8         G  20  -5.326   0.274  -4.792
  179    H1     G  20           H1         G  20   0.089   1.723  -1.808
  180   1H2     G  20          H21         G  20   1.633   1.974  -5.004
  181   2H2     G  20          H22         G  20   1.817   2.126  -3.256
  182   1H2*    G  20          1H2*        G  20  -4.803  -0.451  -6.943
  183   2H2*    G  20          2H2*        G  20  -3.275  -1.345  -7.391
  184   1H5*    T  21          1H5*        T  21  -0.480  -0.044  -9.409
  185   2H5*    T  21          2H5*        T  21   0.094  -1.306 -10.513
  186    H4*    T  21           H4*        T  21   1.840  -0.639  -9.005
  187    H3*    T  21           H3*        T  21   1.239  -3.260  -9.480
  188   1H2*    T  21          1H2*        T  21   0.104  -3.437  -7.409
  189   2H2*    T  21          2H2*        T  21   1.685  -4.045  -6.826
  190    H1*    T  21           H1*        T  21   2.116  -1.709  -5.766
  191    H3     T  21           H3         T  21  -0.212  -1.423  -2.064
  192   1H5M    T  21          H51         T  21  -3.982  -2.188  -5.602
  193   2H5M    T  21          H52         T  21  -3.476  -3.875  -5.357
  194   3H5M    T  21          H53         T  21  -4.118  -2.930  -4.000
  195    H6     T  21           H6         T  21  -1.414  -2.655  -6.539
  196   1H5*    T  22          1H5*        T  22   4.649  -2.123  -6.454
  197   2H5*    T  22          2H5*        T  22   6.055  -3.141  -6.813
  198    H4*    T  22           H4*        T  22   5.962  -2.693  -4.455
  199    H3*    T  22           H3*        T  22   6.123  -5.310  -5.477
  200   1H2*    T  22          1H2*        T  22   3.939  -5.774  -4.567
  201   2H2*    T  22          2H2*        T  22   4.984  -6.229  -3.143
  202    H1*    T  22           H1*        T  22   4.368  -3.906  -2.124
  203    H3     T  22           H3         T  22   0.432  -3.956  -0.276
  204   1H5M    T  22          H51         T  22  -1.650  -5.559  -4.020
  205   2H5M    T  22          H52         T  22  -0.545  -4.840  -5.253
  206   3H5M    T  22          H53         T  22  -0.323  -6.528  -4.769
  207    H6     T  22           H6         T  22   1.834  -5.333  -4.659
  208   1H5*    T  23          1H5*        T  23   6.648  -4.953  -0.872
  209   2H5*    T  23          2H5*        T  23   7.842  -6.136  -0.308
  210    H4*    T  23           H4*        T  23   5.922  -6.173   1.113
  211    H3*    T  23           H3*        T  23   6.777  -8.603  -0.231
  212   1H2*    T  23          1H2*        T  23   4.521  -8.736  -0.992
  213   2H2*    T  23          2H2*        T  23   4.195  -9.486   0.614
  214    H1*    T  23           H1*        T  23   3.199  -7.040   1.273
  215    H3     T  23           H3         T  23  -0.896  -7.586  -0.010
  216   1H5M    T  23          H51         T  23   1.967  -9.026  -4.235
  217   2H5M    T  23          H52         T  23   0.332  -8.350  -4.500
  218   3H5M    T  23          H53         T  23   1.766  -7.309  -4.519
  219    H6     T  23           H6         T  23   3.230  -7.824  -2.423
  220   1H5*    G  24          1H5*        G  24   4.679  -8.379   4.046
  221   2H5*    G  24          2H5*        G  24   5.342  -9.649   5.091
  222    H4*    G  24           H4*        G  24   2.980  -9.181   5.571
  223    H3*    G  24           H3*        G  24   3.900 -11.861   4.946
  224    H1*    G  24           H1*        G  24   0.627 -10.064   4.760
  225    H8     G  24           H8         G  24   1.620 -10.590   1.031
  226    H1     G  24           H1         G  24  -4.657 -10.473   2.097
  227   1H2     G  24          H21         G  24  -3.824 -10.427   5.561
  228   2H2     G  24          H22         G  24  -5.115 -10.263   4.366
  229   1H2*    G  24          1H2*        G  24   2.345 -12.072   3.283
  230   2H2*    G  24          2H2*        G  24   1.255 -12.477   4.662
  231   1H5*    T  25          1H5*        T  25   0.248 -11.192   8.191
  232   2H5*    T  25          2H5*        T  25   0.440 -12.439   9.433
  233    H4*    T  25           H4*        T  25  -1.911 -11.777   9.019
  234    H3*    T  25           H3*        T  25  -1.218 -14.387   9.417
  235   1H2*    T  25          1H2*        T  25  -1.075 -14.854   7.141
  236   2H2*    T  25          2H2*        T  25  -2.738 -15.471   7.437
  237    H1*    T  25           H1*        T  25  -3.712 -13.207   6.869
  238    H3     T  25           H3         T  25  -4.820 -13.643   2.669
  239   1H5M    T  25          H51         T  25   0.252 -14.657   3.080
  240   2H5M    T  25          H52         T  25  -0.365 -13.918   1.502
  241   3H5M    T  25          H53         T  25   0.188 -12.884   2.882
  242    H6     T  25           H6         T  25  -0.644 -13.706   4.999
  243   1H5*    G  26          1H5*        G  26  -6.223 -13.437   8.410
  244   2H5*    G  26          2H5*        G  26  -6.728 -14.362   9.834
  245    H4*    G  26           H4*        G  26  -8.459 -14.481   8.164
  246    H3*    G  26           H3*        G  26  -7.608 -16.710   9.446
  247    H1*    G  26           H1*        G  26  -8.266 -16.779   5.804
  248    H8     G  26           H8         G  26  -4.399 -16.963   6.144
  249    H1     G  26           H1         G  26  -6.466 -16.569   0.129
  250   1H2     G  26          H21         G  26  -9.715 -16.086   1.498
  251   2H2     G  26          H22         G  26  -8.743 -16.218   0.038
  252    H3T    G  26           H3T        G  26  -9.363 -16.714   7.197
  253   1H2*    G  26          1H2*        G  26  -5.899 -17.054   7.757
  254   2H2*    G  26          2H2*        G  26  -7.113 -18.326   7.370
  Start of MODEL    6
    1   1H5*    C   1          1H5*        C   1  -8.242 -17.363  -9.129
    2   2H5*    C   1          2H5*        C   1  -9.119 -15.830  -9.293
    3    H4*    C   1           H4*        C   1  -9.605 -16.916  -7.139
    4    H3*    C   1           H3*        C   1  -9.040 -14.233  -7.407
    5    H1*    C   1           H1*        C   1  -7.951 -16.799  -4.522
    6   1H4     C   1          H41         C   1  -1.551 -16.068  -3.145
    7   2H4     C   1          H42         C   1  -2.451 -15.852  -1.647
    8    H5     C   1           H5         C   1  -2.805 -16.582  -5.368
    9    H6     C   1           H6         C   1  -4.733 -16.893  -6.398
   10   1H2*    C   1          1H2*        C   1  -6.812 -14.714  -6.727
   11   2H2*    C   1          2H2*        C   1  -7.129 -14.306  -5.100
   12    H5T    C   1           H5T        C   1  -6.429 -16.078  -8.423
   13   1H5*    A   2          1H5*        A   2 -11.836 -15.446  -3.323
   14   2H5*    A   2          2H5*        A   2 -13.048 -14.222  -3.756
   15    H4*    A   2           H4*        A   2 -13.014 -14.690  -1.320
   16    H3*    A   2           H3*        A   2 -13.330 -12.205  -2.265
   17    H1*    A   2           H1*        A   2 -10.600 -12.868   0.391
   18    H8     A   2           H8         A   2  -8.985 -12.806  -3.332
   19   1H6     A   2          H61         A   2  -3.532 -13.134  -0.501
   20   2H6     A   2          H62         A   2  -4.348 -12.981  -2.055
   21    H2     A   2           H2         A   2  -6.774 -13.170   2.693
   22   1H2*    A   2          1H2*        A   2 -11.013 -11.985  -2.615
   23   2H2*    A   2          2H2*        A   2 -11.266 -10.872  -1.264
   24   1H5*    C   3          1H5*        C   3 -12.111 -12.492   2.596
   25   2H5*    C   3          2H5*        C   3 -13.264 -11.325   3.269
   26    H4*    C   3           H4*        C   3 -11.237 -11.353   4.603
   27    H3*    C   3           H3*        C   3 -12.405  -9.039   3.742
   28    H1*    C   3           H1*        C   3  -8.612  -9.965   3.937
   29   1H4     C   3          H41         C   3  -6.061  -9.775  -2.442
   30   2H4     C   3          H42         C   3  -4.754 -10.016  -1.283
   31    H5     C   3           H5         C   3  -8.436  -9.540  -1.671
   32    H6     C   3           H6         C   3  -9.888  -9.467  -0.010
   33   1H2*    C   3          1H2*        C   3 -10.875  -9.069   1.923
   34   2H2*    C   3          2H2*        C   3 -10.475  -7.679   2.779
   35   1H5*    A   4          1H5*        A   4  -8.309  -8.710   6.417
   36   2H5*    A   4          2H5*        A   4  -8.672  -7.359   7.504
   37    H4*    A   4           H4*        A   4  -6.314  -7.422   7.056
   38    H3*    A   4           H3*        A   4  -7.800  -5.108   6.747
   39    H1*    A   4           H1*        A   4  -4.806  -6.107   4.862
   40    H8     A   4           H8         A   4  -7.586  -6.366   2.053
   41   1H6     A   4          H61         A   4  -2.821  -7.656  -1.742
   42   2H6     A   4          H62         A   4  -4.553  -7.351  -1.691
   43    H2     A   4           H2         A   4  -1.245  -7.184   2.487
   44   1H2*    A   4          1H2*        A   4  -7.657  -5.298   4.327
   45   2H2*    A   4          2H2*        A   4  -6.290  -4.158   4.707
   46   1H5*    A   5          1H5*        A   5  -3.499  -5.164   8.914
   47   2H5*    A   5          2H5*        A   5  -3.511  -3.728   9.959
   48    H4*    A   5           H4*        A   5  -1.196  -4.416   9.374
   49    H3*    A   5           H3*        A   5  -1.946  -1.852   9.439
   50    H1*    A   5           H1*        A   5  -0.137  -3.105   6.381
   51    H8     A   5           H8         A   5  -4.032  -3.092   5.494
   52   1H6     A   5          H61         A   5  -2.368  -4.297  -0.303
   53   2H6     A   5          H62         A   5  -3.705  -3.920   0.777
   54    H2     A   5           H2         A   5   1.421  -4.115   2.260
   55   1H2*    A   5          1H2*        A   5  -2.857  -2.000   7.170
   56   2H2*    A   5          2H2*        A   5  -1.414  -1.003   6.969
   57   1H5*    A   6          1H5*        A   6   2.847  -2.390   7.900
   58   2H5*    A   6          2H5*        A   6   3.558  -1.029   8.785
   59    H4*    A   6           H4*        A   6   4.808  -1.520   6.739
   60    H3*    A   6           H3*        A   6   4.222   1.007   7.481
   61    H1*    A   6           H1*        A   6   3.778  -0.085   3.892
   62    H8     A   6           H8         A   6   0.314  -0.028   5.669
   63   1H6     A   6          H61         A   6  -2.249  -1.159   0.145
   64   2H6     A   6          H62         A   6  -2.578  -0.833   1.841
   65    H2     A   6           H2         A   6   2.293  -1.079  -0.322
   66   1H2*    A   6          1H2*        A   6   2.145   0.924   6.264
   67   2H2*    A   6          2H2*        A   6   3.157   1.947   5.181
   68   1H5*    C   7          1H5*        C   7   6.392   0.623   3.136
   69   2H5*    C   7          2H5*        C   7   7.562   1.956   3.073
   70    H4*    C   7           H4*        C   7   6.645   1.474   0.863
   71    H3*    C   7           H3*        C   7   6.885   4.011   1.835
   72    H1*    C   7           H1*        C   7   4.017   2.848  -0.181
   73   1H4     C   7          H41         C   7  -1.888   2.472   3.099
   74   2H4     C   7          H42         C   7  -2.125   1.973   1.425
   75    H5     C   7           H5         C   7   0.420   3.094   3.925
   76    H6     C   7           H6         C   7   2.746   3.315   3.372
   77   1H2*    C   7          1H2*        C   7   4.582   4.020   2.553
   78   2H2*    C   7          2H2*        C   7   4.508   4.953   0.992
   79   1H5*    A   8          1H5*        A   8   7.777   3.279  -2.781
   80   2H5*    A   8          2H5*        A   8   8.629   4.680  -3.462
   81    H4*    A   8           H4*        A   8   7.292   3.414  -5.163
   82    H3*    A   8           H3*        A   8   7.514   6.070  -5.288
   83    H1*    A   8           H1*        A   8   4.098   4.584  -5.327
   84    H8     A   8           H8         A   8   4.362   4.881  -1.247
   85   1H6     A   8          H61         A   8  -1.717   4.380  -1.283
   86   2H6     A   8          H62         A   8  -0.264   4.575  -0.312
   87    H2     A   8           H2         A   8  -0.300   4.230  -5.638
   88   1H2*    A   8          1H2*        A   8   5.774   6.274  -3.453
   89   2H2*    A   8          2H2*        A   8   4.996   6.853  -4.993
   90   1H5*  PYP   9          1H5*      PYP   9   3.784   4.769  -8.033
   91   2H5*  PYP   9          2H5*      PYP   9   4.005   5.807  -9.448
   92    H4*  PYP   9           H4*      PYP   9   1.794   5.185  -9.203
   93    H1*  PYP   9           H1*      PYP   9  -0.373   6.761  -7.594
   94    H1   PYP   9           H1       PYP   9   2.444   7.311  -5.066
   95    H2   PYP   9           H2       PYP   9   2.052   7.706  -2.611
   96    H3   PYP   9           H3       PYP   9   0.607   8.023  -0.752
   97    H4   PYP   9           H4       PYP   9  -1.710   8.232   0.199
   98    H5   PYP   9           H5       PYP   9  -4.137   8.256  -0.129
   99    H6   PYP   9           H6       PYP   9  -6.137   8.110  -1.604
  100    H7   PYP   9           H7       PYP   9  -5.799   7.735  -4.110
  101    H8   PYP   9           H8       PYP   9  -4.332   7.410  -6.031
  102    H9   PYP   9           H9       PYP   9  -2.170   7.205  -6.986
  103   2H2*  PYP   9          2H2*      PYP   9   0.516   8.937  -7.893
  104   1H2*  PYP   9          1H2*      PYP   9   2.143   8.398  -7.282
  105    H3*  PYP   9           H3*      PYP   9   2.427   7.684  -9.764
  106    H3T  PYP   9           H3T      PYP   9   0.670   6.442 -10.553
  107   1H5*    G  14          1H5*        G  14   9.127  10.673  -4.622
  108   2H5*    G  14          2H5*        G  14   9.336   9.292  -3.525
  109    H4*    G  14           H4*        G  14   7.008   9.516  -2.796
  110    H3*    G  14           H3*        G  14   6.533  11.103  -5.059
  111    H1*    G  14           H1*        G  14   6.102  11.877  -1.592
  112    H8     G  14           H8         G  14   9.032  14.355  -2.317
  113    H1     G  14           H1         G  14   6.088  14.966   3.323
  114   1H2     G  14          H21         G  14   4.157  12.161   2.295
  115   2H2     G  14          H22         G  14   4.497  13.281   3.604
  116   1H2*    G  14          1H2*        G  14   7.694  12.962  -3.918
  117   2H2*    G  14          2H2*        G  14   5.943  13.321  -3.616
  118    H5T    G  14           H5T        G  14   7.212   8.706  -4.820
  119   1H5*    T  15          1H5*        T  15   5.503   8.788  -1.507
  120   2H5*    T  15          2H5*        T  15   4.145   7.888  -0.833
  121    H4*    T  15           H4*        T  15   4.892   9.793   0.576
  122    H3*    T  15           H3*        T  15   2.404   9.089   0.354
  123   1H2*    T  15          1H2*        T  15   1.977  10.586  -1.602
  124   2H2*    T  15          2H2*        T  15   1.310  11.724  -0.399
  125    H1*    T  15           H1*        T  15   3.586  12.708   0.192
  126    H3     T  15           H3         T  15   3.949  16.210  -2.541
  127   1H5M    T  15          H51         T  15   2.679  13.759  -6.289
  128   2H5M    T  15          H52         T  15   3.402  12.196  -5.853
  129   3H5M    T  15          H53         T  15   1.686  12.501  -5.518
  130    H6     T  15           H6         T  15   2.801  11.611  -3.286
  131   1H5*    G  16          1H5*        G  16   1.297  13.739   2.260
  132   2H5*    G  16          2H5*        G  16   0.258  13.502   3.677
  133    H4*    G  16           H4*        G  16  -0.602  15.257   2.167
  134    H3*    G  16           H3*        G  16  -2.249  13.475   3.344
  135    H1*    G  16           H1*        G  16  -2.639  14.328  -0.178
  136    H8     G  16           H8         G  16  -2.679  10.770  -0.555
  137    H1     G  16           H1         G  16   0.258  13.264  -5.640
  138   1H2     G  16          H21         G  16   0.534  16.225  -3.705
  139   2H2     G  16          H22         G  16   0.886  15.458  -5.248
  140   1H2*    G  16          1H2*        G  16  -1.876  11.913   1.442
  141   2H2*    G  16          2H2*        G  16  -3.558  12.502   1.232
  142   1H5*    C  17          1H5*        C  17  -7.311  14.847   1.858
  143   2H5*    C  17          2H5*        C  17  -7.013  13.553   3.023
  144    H4*    C  17           H4*        C  17  -8.619  12.881   1.390
  145    H3*    C  17           H3*        C  17  -6.447  11.413   1.985
  146    H1*    C  17           H1*        C  17  -8.117  11.855  -1.789
  147   1H4     C  17          H41         C  17  -2.430  14.523  -4.163
  148   2H4     C  17          H42         C  17  -3.291  13.949  -5.596
  149    H5     C  17           H5         C  17  -3.516  14.635  -1.900
  150    H6     C  17           H6         C  17  -5.260  13.832  -0.548
  151   1H2*    C  17          1H2*        C  17  -5.506  11.481  -0.202
  152   2H2*    C  17          2H2*        C  17  -6.630  10.218  -0.802
  153   1H5*  3DR  18          1H5*      3DR  18 -11.200   9.516   0.930
  154   2H5*  3DR  18          2H5*      3DR  18 -11.048   7.753   1.056
  155   1H4*  3DR  18          1H4*      3DR  18 -12.724   8.356  -0.621
  156    H3*  3DR  18           H3*      3DR  18 -10.877   6.441  -1.057
  157   1H2*  3DR  18          1H2*      3DR  18  -9.339   8.117  -1.908
  158   2H2*  3DR  18          2H2*      3DR  18  -9.922   7.302  -3.450
  159   1H1*  3DR  18          1H1*      3DR  18 -11.573   8.944  -3.748
  160   2H1*  3DR  18          2H1*      3DR  18 -10.145   9.904  -3.284
  161   1H5*    T  19          1H5*        T  19 -10.796   6.566  -5.167
  162   2H5*    T  19          2H5*        T  19 -11.717   5.203  -5.809
  163    H4*    T  19           H4*        T  19  -9.588   5.447  -6.949
  164    H3*    T  19           H3*        T  19 -10.520   3.017  -6.051
  165   1H2*    T  19          1H2*        T  19  -8.963   3.081  -4.199
  166   2H2*    T  19          2H2*        T  19  -8.078   2.027  -5.372
  167    H1*    T  19           H1*        T  19  -7.015   4.036  -6.294
  168    H3     T  19           H3         T  19  -3.199   4.545  -3.969
  169   1H5M    T  19          H51         T  19  -5.314   3.841   0.078
  170   2H5M    T  19          H52         T  19  -6.905   4.562  -0.288
  171   3H5M    T  19          H53         T  19  -6.661   2.808  -0.477
  172    H6     T  19           H6         T  19  -7.758   3.803  -2.652
  173   1H5*    G  20          1H5*        G  20  -6.221   2.972  -8.628
  174   2H5*    G  20          2H5*        G  20  -6.434   1.527  -9.633
  175    H4*    G  20           H4*        G  20  -4.165   1.626  -8.898
  176    H3*    G  20           H3*        G  20  -5.920  -0.570  -8.160
  177    H1*    G  20           H1*        G  20  -2.837   0.738  -6.505
  178    H8     G  20           H8         G  20  -6.064   0.624  -4.003
  179    H1     G  20           H1         G  20  -0.490   1.596  -1.121
  180   1H2     G  20          H21         G  20   1.033   1.428  -4.334
  181   2H2     G  20          H22         G  20   1.263   1.728  -2.609
  182   1H2*    G  20          1H2*        G  20  -5.569  -0.408  -6.050
  183   2H2*    G  20          2H2*        G  20  -4.095  -1.403  -6.391
  184   1H5*    T  21          1H5*        T  21  -1.324  -0.246  -8.804
  185   2H5*    T  21          2H5*        T  21  -0.897  -1.559  -9.912
  186    H4*    T  21           H4*        T  21   1.051  -0.727  -8.773
  187    H3*    T  21           H3*        T  21   0.523  -3.379  -9.027
  188   1H2*    T  21          1H2*        T  21  -0.316  -3.490  -6.810
  189   2H2*    T  21          2H2*        T  21   1.350  -4.040  -6.439
  190    H1*    T  21           H1*        T  21   1.848  -1.651  -5.525
  191    H3     T  21           H3         T  21  -0.012  -1.342  -1.540
  192   1H5M    T  21          H51         T  21  -3.696  -3.729  -4.461
  193   2H5M    T  21          H52         T  21  -4.104  -2.879  -2.957
  194   3H5M    T  21          H53         T  21  -4.202  -2.020  -4.497
  195    H6     T  21           H6         T  21  -1.762  -2.620  -5.824
  196   1H5*    T  22          1H5*        T  22   4.158  -2.008  -6.542
  197   2H5*    T  22          2H5*        T  22   5.599  -2.938  -6.988
  198    H4*    T  22           H4*        T  22   5.665  -2.401  -4.647
  199    H3*    T  22           H3*        T  22   6.001  -5.004  -5.589
  200   1H2*    T  22          1H2*        T  22   3.881  -5.631  -4.601
  201   2H2*    T  22          2H2*        T  22   5.008  -6.006  -3.222
  202    H1*    T  22           H1*        T  22   4.272  -3.747  -2.163
  203    H3     T  22           H3         T  22   0.368  -3.998  -0.235
  204   1H5M    T  22          H51         T  22  -0.250  -6.592  -4.768
  205   2H5M    T  22          H52         T  22  -1.653  -5.865  -3.890
  206   3H5M    T  22          H53         T  22  -0.740  -4.925  -5.127
  207    H6     T  22           H6         T  22   1.766  -5.337  -4.631
  208   1H5*    T  23          1H5*        T  23   6.573  -4.459  -1.028
  209   2H5*    T  23          2H5*        T  23   7.882  -5.505  -0.453
  210    H4*    T  23           H4*        T  23   6.018  -5.706   1.015
  211    H3*    T  23           H3*        T  23   7.073  -8.044  -0.322
  212   1H2*    T  23          1H2*        T  23   4.836  -8.370  -1.090
  213   2H2*    T  23          2H2*        T  23   4.594  -9.190   0.496
  214    H1*    T  23           H1*        T  23   3.373  -6.875   1.235
  215    H3     T  23           H3         T  23  -0.713  -7.531  -0.013
  216   1H5M    T  23          H51         T  23   0.488  -8.403  -4.467
  217   2H5M    T  23          H52         T  23   1.899  -7.337  -4.537
  218   3H5M    T  23          H53         T  23   2.142  -9.047  -4.212
  219    H6     T  23           H6         T  23   3.402  -7.732  -2.453
  220   1H5*    G  24          1H5*        G  24   4.767  -7.903   3.779
  221   2H5*    G  24          2H5*        G  24   5.455  -9.084   4.907
  222    H4*    G  24           H4*        G  24   3.056  -8.817   5.247
  223    H3*    G  24           H3*        G  24   4.214 -11.416   4.656
  224    H1*    G  24           H1*        G  24   0.828  -9.884   4.381
  225    H8     G  24           H8         G  24   1.911 -10.441   0.668
  226    H1     G  24           H1         G  24  -4.379 -10.271   1.649
  227   1H2     G  24          H21         G  24  -3.595 -10.112   5.120
  228   2H2     G  24          H22         G  24  -4.870 -10.066   3.900
  229   1H2*    G  24          1H2*        G  24   2.737 -11.767   2.977
  230   2H2*    G  24          2H2*        G  24   1.634 -12.235   4.325
  231   1H5*    T  25          1H5*        T  25   0.495 -10.959   7.913
  232   2H5*    T  25          2H5*        T  25   0.768 -12.218   9.128
  233    H4*    T  25           H4*        T  25  -1.622 -11.717   8.752
  234    H3*    T  25           H3*        T  25  -0.720 -14.265   9.049
  235   1H2*    T  25          1H2*        T  25  -0.464 -14.632   6.835
  236   2H2*    T  25          2H2*        T  25  -2.068 -15.428   7.010
  237    H1*    T  25           H1*        T  25  -3.272 -13.318   6.504
  238    H3     T  25           H3         T  25  -4.333 -13.295   2.296
  239   1H5M    T  25          H51         T  25   0.693 -12.744   2.521
  240   2H5M    T  25          H52         T  25   0.674 -14.530   2.666
  241   3H5M    T  25          H53         T  25   0.074 -13.720   1.119
  242    H6     T  25           H6         T  25  -0.161 -13.620   4.619
  243   1H5*    G  26          1H5*        G  26  -5.778 -14.022   7.959
  244   2H5*    G  26          2H5*        G  26  -6.223 -15.213   9.192
  245    H4*    G  26           H4*        G  26  -7.706 -15.461   7.327
  246    H3*    G  26           H3*        G  26  -6.421 -17.623   8.407
  247    H1*    G  26           H1*        G  26  -7.000 -17.251   4.793
  248    H8     G  26           H8         G  26  -3.149 -16.983   5.215
  249    H1     G  26           H1         G  26  -5.204 -16.013  -0.742
  250   1H2     G  26          H21         G  26  -8.497 -16.115   0.603
  251   2H2     G  26          H22         G  26  -7.505 -15.932  -0.837
  252    H3T    G  26           H3T        G  26  -8.103 -17.658   6.099
  253   1H2*    G  26          1H2*        G  26  -4.653 -17.408   6.784
  254   2H2*    G  26          2H2*        G  26  -5.603 -18.810   6.166
  Start of MODEL    7
    1   1H5*    C   1          1H5*        C   1  -8.123 -15.843  -9.729
    2   2H5*    C   1          2H5*        C   1  -8.694 -14.166  -9.834
    3    H4*    C   1           H4*        C   1  -9.787 -15.345  -7.987
    4    H3*    C   1           H3*        C   1  -8.759 -12.829  -7.774
    5    H1*    C   1           H1*        C   1  -8.590 -15.789  -5.064
    6   1H4     C   1          H41         C   1  -2.337 -16.439  -3.052
    7   2H4     C   1          H42         C   1  -3.316 -16.149  -1.618
    8    H5     C   1           H5         C   1  -3.440 -16.541  -5.403
    9    H6     C   1           H6         C   1  -5.277 -16.392  -6.614
   10   1H2*    C   1          1H2*        C   1  -6.780 -13.774  -6.848
   11   2H2*    C   1          2H2*        C   1  -7.261 -13.478  -5.251
   12    H5T    C   1           H5T        C   1  -6.777 -13.557  -8.724
   13   1H5*    A   2          1H5*        A   2 -12.037 -13.931  -4.161
   14   2H5*    A   2          2H5*        A   2 -13.117 -12.547  -4.415
   15    H4*    A   2           H4*        A   2 -13.116 -13.313  -2.065
   16    H3*    A   2           H3*        A   2 -13.163 -10.716  -2.688
   17    H1*    A   2           H1*        A   2 -10.552 -12.032  -0.147
   18    H8     A   2           H8         A   2  -8.917 -11.685  -3.845
   19   1H6     A   2          H61         A   2  -3.518 -12.869  -1.110
   20   2H6     A   2          H62         A   2  -4.308 -12.481  -2.635
   21    H2     A   2           H2         A   2  -6.750 -12.915   2.078
   22   1H2*    A   2          1H2*        A   2 -10.810 -10.675  -2.990
   23   2H2*    A   2          2H2*        A   2 -10.980  -9.756  -1.491
   24   1H5*    C   3          1H5*        C   3 -12.103 -11.819   2.038
   25   2H5*    C   3          2H5*        C   3 -13.167 -10.677   2.880
   26    H4*    C   3           H4*        C   3 -11.200 -11.137   4.229
   27    H3*    C   3           H3*        C   3 -12.128  -8.616   3.787
   28    H1*    C   3           H1*        C   3  -8.435  -9.875   3.837
   29   1H4     C   3          H41         C   3  -5.758  -8.990  -2.430
   30   2H4     C   3          H42         C   3  -4.498  -9.513  -1.315
   31    H5     C   3           H5         C   3  -8.100  -8.643  -1.647
   32    H6     C   3           H6         C   3  -9.582  -8.678  -0.001
   33   1H2*    C   3          1H2*        C   3 -10.574  -8.476   1.981
   34   2H2*    C   3          2H2*        C   3 -10.081  -7.285   3.056
   35   1H5*    A   4          1H5*        A   4  -7.977  -8.971   6.488
   36   2H5*    A   4          2H5*        A   4  -8.299  -7.765   7.745
   37    H4*    A   4           H4*        A   4  -5.951  -7.792   7.265
   38    H3*    A   4           H3*        A   4  -7.415  -5.453   7.256
   39    H1*    A   4           H1*        A   4  -4.480  -6.214   5.187
   40    H8     A   4           H8         A   4  -7.289  -6.116   2.385
   41   1H6     A   4          H61         A   4  -2.582  -7.329  -1.513
   42   2H6     A   4          H62         A   4  -4.283  -6.883  -1.451
   43    H2     A   4           H2         A   4  -0.997  -7.283   2.724
   44   1H2*    A   4          1H2*        A   4  -7.349  -5.375   4.823
   45   2H2*    A   4          2H2*        A   4  -5.977  -4.272   5.294
   46   1H5*    A   5          1H5*        A   5  -2.894  -5.575   9.234
   47   2H5*    A   5          2H5*        A   5  -2.998  -4.231  10.389
   48    H4*    A   5           H4*        A   5  -0.658  -4.643   9.690
   49    H3*    A   5           H3*        A   5  -1.636  -2.171   9.954
   50    H1*    A   5           H1*        A   5   0.149  -3.010   6.749
   51    H8     A   5           H8         A   5  -3.764  -3.301   6.023
   52   1H6     A   5          H61         A   5  -2.229  -4.198   0.115
   53   2H6     A   5          H62         A   5  -3.560  -3.971   1.241
   54    H2     A   5           H2         A   5   1.613  -3.843   2.554
   55   1H2*    A   5          1H2*        A   5  -2.624  -2.281   7.743
   56   2H2*    A   5          2H2*        A   5  -1.267  -1.131   7.494
   57   1H5*    A   6          1H5*        A   6   3.001  -2.255   8.070
   58   2H5*    A   6          2H5*        A   6   3.735  -0.852   8.868
   59    H4*    A   6           H4*        A   6   4.731  -1.247   6.672
   60    H3*    A   6           H3*        A   6   4.021   1.239   7.510
   61    H1*    A   6           H1*        A   6   3.438   0.037   4.029
   62    H8     A   6           H8         A   6  -0.028   0.042   5.814
   63   1H6     A   6          H61         A   6  -2.516  -1.133   0.260
   64   2H6     A   6          H62         A   6  -2.868  -0.783   1.947
   65    H2     A   6           H2         A   6   2.033  -0.981  -0.155
   66   1H2*    A   6          1H2*        A   6   1.859   1.007   6.447
   67   2H2*    A   6          2H2*        A   6   2.726   2.078   5.283
   68   1H5*    C   7          1H5*        C   7   6.299   0.879   3.175
   69   2H5*    C   7          2H5*        C   7   7.424   2.248   3.178
   70    H4*    C   7           H4*        C   7   6.748   1.598   0.900
   71    H3*    C   7           H3*        C   7   6.947   4.179   1.668
   72    H1*    C   7           H1*        C   7   4.070   2.996  -0.345
   73   1H4     C   7          H41         C   7  -1.768   2.590   3.069
   74   2H4     C   7          H42         C   7  -2.043   2.086   1.400
   75    H5     C   7           H5         C   7   0.550   3.244   3.833
   76    H6     C   7           H6         C   7   2.860   3.486   3.224
   77   1H2*    C   7          1H2*        C   7   4.634   4.210   2.380
   78   2H2*    C   7          2H2*        C   7   4.580   5.103   0.799
   79   1H5*    A   8          1H5*        A   8   7.509   3.203  -2.957
   80   2H5*    A   8          2H5*        A   8   8.403   4.507  -3.763
   81    H4*    A   8           H4*        A   8   6.894   3.231  -5.297
   82    H3*    A   8           H3*        A   8   7.227   5.868  -5.602
   83    H1*    A   8           H1*        A   8   3.756   4.506  -5.387
   84    H8     A   8           H8         A   8   4.196   5.146  -1.360
   85   1H6     A   8          H61         A   8  -1.888   4.606  -1.143
   86   2H6     A   8          H62         A   8  -0.417   4.954  -0.239
   87    H2     A   8           H2         A   8  -0.628   4.125  -5.501
   88   1H2*    A   8          1H2*        A   8   5.563   6.285  -3.736
   89   2H2*    A   8          2H2*        A   8   4.730   6.741  -5.295
   90   1H5*  PYP   9          1H5*      PYP   9   3.535   4.253  -7.976
   91   2H5*  PYP   9          2H5*      PYP   9   3.671   4.997  -9.575
   92    H4*  PYP   9           H4*      PYP   9   1.502   4.308  -9.122
   93    H1*  PYP   9           H1*      PYP   9  -0.701   6.094  -7.794
   94    H1   PYP   9           H1       PYP   9   2.158   7.282  -5.546
   95    H2   PYP   9           H2       PYP   9   1.792   8.161  -3.199
   96    H3   PYP   9           H3       PYP   9   0.393   8.765  -1.399
   97    H4   PYP   9           H4       PYP   9  -1.909   9.056  -0.421
   98    H5   PYP   9           H5       PYP   9  -4.339   8.837  -0.639
   99    H6   PYP   9           H6       PYP   9  -6.362   8.283  -1.971
  100    H7   PYP   9           H7       PYP   9  -6.072   7.424  -4.364
  101    H8   PYP   9           H8       PYP   9  -4.640   6.799  -6.239
  102    H9   PYP   9           H9       PYP   9  -2.509   6.529  -7.214
  103   2H2*  PYP   9          2H2*      PYP   9   0.047   8.193  -8.559
  104   1H2*  PYP   9          1H2*      PYP   9   1.729   7.878  -7.938
  105    H3*  PYP   9           H3*      PYP   9   1.958   6.669 -10.224
  106    H3T  PYP   9           H3T      PYP   9   0.225   5.219 -10.649
  107   1H5*    G  14          1H5*        G  14   3.277   9.775   8.399
  108   2H5*    G  14          2H5*        G  14   1.931   8.636   8.221
  109    H4*    G  14           H4*        G  14   1.281  10.815   7.379
  110    H3*    G  14           H3*        G  14   0.804   8.542   5.978
  111    H1*    G  14           H1*        G  14   1.879  11.683   4.329
  112    H8     G  14           H8         G  14   3.514  12.826   2.625
  113    H1     G  14           H1         G  14   8.281   8.811   4.019
  114   1H2     G  14          H21         G  14   5.953   7.420   6.331
  115   2H2     G  14          H22         G  14   7.589   7.274   5.679
  116   1H2*    G  14          1H2*        G  14   2.904   8.858   4.767
  117   2H2*    G  14          2H2*        G  14   1.657   9.348   3.557
  118    H5T    G  14           H5T        G  14   4.038   8.770   6.316
  119   1H5*    T  15          1H5*        T  15   0.021  12.555   3.568
  120   2H5*    T  15          2H5*        T  15  -1.533  12.383   2.741
  121    H4*    T  15           H4*        T  15   0.050  13.625   1.376
  122    H3*    T  15           H3*        T  15  -1.536  11.796   0.407
  123   1H2*    T  15          1H2*        T  15   0.164   9.980   0.597
  124   2H2*    T  15          2H2*        T  15   0.525  10.341  -1.120
  125    H1*    T  15           H1*        T  15   2.126  12.237  -0.572
  126    H3     T  15           H3         T  15   6.158  10.372  -0.305
  127   1H5M    T  15          H51         T  15   3.351   7.524   3.094
  128   2H5M    T  15          H52         T  15   2.955   6.672   1.586
  129   3H5M    T  15          H53         T  15   4.637   6.744   2.152
  130    H6     T  15           H6         T  15   1.880   9.134   1.493
  131   1H5*    G  16          1H5*        G  16   0.434  15.634  -1.814
  132   2H5*    G  16          2H5*        G  16  -0.168  15.585  -0.152
  133    H4*    G  16           H4*        G  16  -1.759  16.607  -1.782
  134    H3*    G  16           H3*        G  16  -2.605  15.082   0.265
  135    H1*    G  16           H1*        G  16  -3.954  14.535  -3.109
  136    H8     G  16           H8         G  16  -3.304  11.176  -2.334
  137    H1     G  16           H1         G  16  -1.406  11.985  -8.368
  138   1H2     G  16          H21         G  16  -1.487  15.462  -7.660
  139   2H2     G  16          H22         G  16  -1.157  14.233  -8.873
  140   1H2*    G  16          1H2*        G  16  -2.316  12.999  -1.068
  141   2H2*    G  16          2H2*        G  16  -4.099  13.297  -1.058
  142   1H5*    C  17          1H5*        C  17  -8.129  15.362  -0.412
  143   2H5*    C  17          2H5*        C  17  -7.536  14.479   1.001
  144    H4*    C  17           H4*        C  17  -9.286  13.267  -0.117
  145    H3*    C  17           H3*        C  17  -6.852  12.174   0.475
  146    H1*    C  17           H1*        C  17  -9.249  11.405  -2.823
  147   1H4     C  17          H41         C  17  -4.216  13.112  -6.938
  148   2H4     C  17          H42         C  17  -5.226  12.041  -7.918
  149    H5     C  17           H5         C  17  -4.925  13.979  -4.726
  150    H6     C  17           H6         C  17  -6.363  13.672  -2.872
  151   1H2*    C  17          1H2*        C  17  -6.373  11.554  -1.755
  152   2H2*    C  17          2H2*        C  17  -7.497  10.151  -1.699
  153   1H5*  3DR  18          1H5*      3DR  18 -11.505   9.783   0.510
  154   2H5*  3DR  18          2H5*      3DR  18 -11.245   8.073   0.895
  155   1H4*  3DR  18          1H4*      3DR  18 -12.957   8.318  -0.833
  156    H3*  3DR  18           H3*      3DR  18 -10.999   6.469  -1.001
  157   1H2*  3DR  18          1H2*      3DR  18  -9.564   8.072  -2.140
  158   2H2*  3DR  18          2H2*      3DR  18 -10.151   6.997  -3.518
  159   1H1*  3DR  18          1H1*      3DR  18 -11.877   8.490  -4.022
  160   2H1*  3DR  18          2H1*      3DR  18 -10.495   9.583  -3.747
  161   1H5*    T  19          1H5*        T  19 -10.997   6.071  -5.122
  162   2H5*    T  19          2H5*        T  19 -11.897   4.622  -5.573
  163    H4*    T  19           H4*        T  19  -9.822   4.843  -6.836
  164    H3*    T  19           H3*        T  19 -10.649   2.469  -5.735
  165   1H2*    T  19          1H2*        T  19  -9.065   2.728  -3.926
  166   2H2*    T  19          2H2*        T  19  -8.177   1.595  -5.017
  167    H1*    T  19           H1*        T  19  -7.164   3.535  -6.127
  168    H3     T  19           H3         T  19  -3.346   4.357  -3.877
  169   1H5M    T  19          H51         T  19  -5.432   3.997   0.222
  170   2H5M    T  19          H52         T  19  -7.037   4.649  -0.205
  171   3H5M    T  19          H53         T  19  -6.761   2.889  -0.220
  172    H6     T  19           H6         T  19  -7.882   3.633  -2.476
  173   1H5*    G  20          1H5*        G  20  -6.447   2.481  -8.516
  174   2H5*    G  20          2H5*        G  20  -6.662   0.983  -9.438
  175    H4*    G  20           H4*        G  20  -4.338   1.235  -8.902
  176    H3*    G  20           H3*        G  20  -5.910  -1.014  -8.000
  177    H1*    G  20           H1*        G  20  -2.848   0.455  -6.453
  178    H8     G  20           H8         G  20  -6.040   0.394  -3.906
  179    H1     G  20           H1         G  20  -0.468   1.737  -1.170
  180   1H2     G  20          H21         G  20   1.014   1.477  -4.394
  181   2H2     G  20          H22         G  20   1.261   1.831  -2.682
  182   1H2*    G  20          1H2*        G  20  -5.559  -0.704  -5.911
  183   2H2*    G  20          2H2*        G  20  -4.059  -1.684  -6.231
  184   1H5*    T  21          1H5*        T  21  -1.334  -0.520  -8.665
  185   2H5*    T  21          2H5*        T  21  -0.829  -1.861  -9.707
  186    H4*    T  21           H4*        T  21   1.056  -0.871  -8.566
  187    H3*    T  21           H3*        T  21   0.698  -3.551  -8.750
  188   1H2*    T  21          1H2*        T  21  -0.229  -3.643  -6.569
  189   2H2*    T  21          2H2*        T  21   1.443  -4.100  -6.113
  190    H1*    T  21           H1*        T  21   1.793  -1.659  -5.254
  191    H3     T  21           H3         T  21  -0.230  -1.281  -1.366
  192   1H5M    T  21          H51         T  21  -4.153  -3.165  -2.833
  193   2H5M    T  21          H52         T  21  -4.276  -2.364  -4.399
  194   3H5M    T  21          H53         T  21  -3.648  -4.029  -4.297
  195    H6     T  21           H6         T  21  -1.730  -2.862  -5.638
  196   1H5*    T  22          1H5*        T  22   4.254  -1.934  -6.089
  197   2H5*    T  22          2H5*        T  22   5.689  -2.852  -6.581
  198    H4*    T  22           H4*        T  22   5.846  -2.322  -4.251
  199    H3*    T  22           H3*        T  22   6.176  -4.895  -5.208
  200   1H2*    T  22          1H2*        T  22   4.030  -5.529  -4.283
  201   2H2*    T  22          2H2*        T  22   5.148  -5.997  -2.922
  202    H1*    T  22           H1*        T  22   4.440  -3.819  -1.726
  203    H3     T  22           H3         T  22   0.518  -3.865   0.125
  204   1H5M    T  22          H51         T  22  -0.478  -4.967  -4.818
  205   2H5M    T  22          H52         T  22  -0.201  -6.624  -4.230
  206   3H5M    T  22          H53         T  22  -1.546  -5.646  -3.534
  207    H6     T  22           H6         T  22   1.921  -5.310  -4.236
  208   1H5*    T  23          1H5*        T  23   6.871  -4.603  -0.564
  209   2H5*    T  23          2H5*        T  23   8.161  -5.734  -0.117
  210    H4*    T  23           H4*        T  23   6.325  -5.973   1.396
  211    H3*    T  23           H3*        T  23   7.311  -8.233  -0.089
  212   1H2*    T  23          1H2*        T  23   5.082  -8.414  -0.921
  213   2H2*    T  23          2H2*        T  23   4.799  -9.387   0.571
  214    H1*    T  23           H1*        T  23   3.623  -7.125   1.534
  215    H3     T  23           H3         T  23  -0.481  -7.472   0.261
  216   1H5M    T  23          H51         T  23   2.320  -9.020  -3.961
  217   2H5M    T  23          H52         T  23   0.671  -8.381  -4.201
  218   3H5M    T  23          H53         T  23   2.079  -7.305  -4.280
  219    H6     T  23           H6         T  23   3.610  -7.799  -2.204
  220   1H5*    G  24          1H5*        G  24   5.027  -8.512   4.035
  221   2H5*    G  24          2H5*        G  24   5.622  -9.858   5.020
  222    H4*    G  24           H4*        G  24   3.221  -9.476   5.297
  223    H3*    G  24           H3*        G  24   4.215 -12.096   4.476
  224    H1*    G  24           H1*        G  24   1.006 -10.225   4.299
  225    H8     G  24           H8         G  24   2.072 -10.567   0.574
  226    H1     G  24           H1         G  24  -4.206 -10.144   1.555
  227   1H2     G  24          H21         G  24  -3.423 -10.343   5.026
  228   2H2     G  24          H22         G  24  -4.693 -10.106   3.823
  229   1H2*    G  24          1H2*        G  24   2.734 -12.167   2.761
  230   2H2*    G  24          2H2*        G  24   1.562 -12.644   4.049
  231   1H5*    T  25          1H5*        T  25   0.412 -11.520   7.544
  232   2H5*    T  25          2H5*        T  25   0.450 -12.850   8.713
  233    H4*    T  25           H4*        T  25  -1.825 -12.001   8.198
  234    H3*    T  25           H3*        T  25  -1.343 -14.668   8.493
  235   1H2*    T  25          1H2*        T  25  -1.064 -15.030   6.211
  236   2H2*    T  25          2H2*        T  25  -2.783 -15.545   6.359
  237    H1*    T  25           H1*        T  25  -3.562 -13.192   5.852
  238    H3     T  25           H3         T  25  -4.384 -13.240   1.583
  239   1H5M    T  25          H51         T  25   0.628 -12.889   2.177
  240   2H5M    T  25          H52         T  25   0.569 -14.669   2.256
  241   3H5M    T  25          H53         T  25   0.117 -13.786   0.691
  242    H6     T  25           H6         T  25  -0.404 -13.815   4.168
  243   1H5*    G  26          1H5*        G  26  -6.292 -13.344   7.404
  244   2H5*    G  26          2H5*        G  26  -6.872 -14.322   8.761
  245    H4*    G  26           H4*        G  26  -8.572 -14.216   7.041
  246    H3*    G  26           H3*        G  26  -7.969 -16.558   8.232
  247    H1*    G  26           H1*        G  26  -8.377 -16.444   4.532
  248    H8     G  26           H8         G  26  -4.564 -16.880   5.144
  249    H1     G  26           H1         G  26  -6.073 -15.738  -0.942
  250   1H2     G  26          H21         G  26  -9.403 -15.212   0.193
  251   2H2     G  26          H22         G  26  -8.309 -15.229  -1.184
  252    H3T    G  26           H3T        G  26  -9.568 -16.306   5.886
  253   1H2*    G  26          1H2*        G  26  -6.173 -16.930   6.632
  254   2H2*    G  26          2H2*        G  26  -7.429 -18.110   6.110
  Start of MODEL    8
    1   1H5*    C   1          1H5*        C   1  -8.176 -16.193  -9.190
    2   2H5*    C   1          2H5*        C   1  -8.924 -14.587  -9.266
    3    H4*    C   1           H4*        C   1  -9.800 -15.888  -7.379
    4    H3*    C   1           H3*        C   1  -9.071 -13.266  -7.211
    5    H1*    C   1           H1*        C   1  -8.431 -16.174  -4.513
    6   1H4     C   1          H41         C   1  -2.085 -16.037  -2.716
    7   2H4     C   1          H42         C   1  -3.047 -15.811  -1.258
    8    H5     C   1           H5         C   1  -3.245 -16.302  -5.030
    9    H6     C   1           H6         C   1  -5.134 -16.392  -6.179
   10   1H2*    C   1          1H2*        C   1  -6.954 -13.975  -6.383
   11   2H2*    C   1          2H2*        C   1  -7.394 -13.712  -4.765
   12    H5T    C   1           H5T        C   1  -6.688 -14.470  -9.588
   13   1H5*    A   2          1H5*        A   2 -12.212 -14.548  -3.331
   14   2H5*    A   2          2H5*        A   2 -13.350 -13.251  -3.740
   15    H4*    A   2           H4*        A   2 -13.335 -13.731  -1.319
   16    H3*    A   2           H3*        A   2 -13.464 -11.220  -2.239
   17    H1*    A   2           H1*        A   2 -10.824 -12.129   0.435
   18    H8     A   2           H8         A   2  -9.184 -12.133  -3.276
   19   1H6     A   2          H61         A   2  -3.774 -12.889  -0.432
   20   2H6     A   2          H62         A   2  -4.571 -12.661  -1.986
   21    H2     A   2           H2         A   2  -7.023 -12.707   2.748
   22   1H2*    A   2          1H2*        A   2 -11.130 -11.158  -2.558
   23   2H2*    A   2          2H2*        A   2 -11.320 -10.056  -1.187
   24   1H5*    C   3          1H5*        C   3 -12.352 -11.674   2.628
   25   2H5*    C   3          2H5*        C   3 -13.422 -10.436   3.308
   26    H4*    C   3           H4*        C   3 -11.427 -10.652   4.672
   27    H3*    C   3           H3*        C   3 -12.399  -8.236   3.862
   28    H1*    C   3           H1*        C   3  -8.694  -9.445   4.072
   29   1H4     C   3          H41         C   3  -6.037  -9.319  -2.266
   30   2H4     C   3          H42         C   3  -4.771  -9.669  -1.091
   31    H5     C   3           H5         C   3  -8.401  -8.927  -1.523
   32    H6     C   3           H6         C   3  -9.869  -8.780   0.118
   33   1H2*    C   3          1H2*        C   3 -10.858  -8.347   2.049
   34   2H2*    C   3          2H2*        C   3 -10.368  -7.007   2.936
   35   1H5*    A   4          1H5*        A   4  -8.253  -8.447   6.400
   36   2H5*    A   4          2H5*        A   4  -8.449  -7.140   7.581
   37    H4*    A   4           H4*        A   4  -6.120  -7.411   7.076
   38    H3*    A   4           H3*        A   4  -7.368  -4.951   6.949
   39    H1*    A   4           H1*        A   4  -4.542  -6.095   4.927
   40    H8     A   4           H8         A   4  -7.353  -5.972   2.147
   41   1H6     A   4          H61         A   4  -2.689  -7.365  -1.757
   42   2H6     A   4          H62         A   4  -4.387  -6.908  -1.692
   43    H2     A   4           H2         A   4  -1.082  -7.229   2.473
   44   1H2*    A   4          1H2*        A   4  -7.322  -5.023   4.514
   45   2H2*    A   4          2H2*        A   4  -5.856  -4.019   4.897
   46   1H5*    A   5          1H5*        A   5  -2.975  -5.498   8.946
   47   2H5*    A   5          2H5*        A   5  -2.792  -4.115  10.043
   48    H4*    A   5           H4*        A   5  -0.592  -4.956   9.257
   49    H3*    A   5           H3*        A   5  -1.123  -2.342   9.471
   50    H1*    A   5           H1*        A   5   0.374  -3.606   6.286
   51    H8     A   5           H8         A   5  -3.547  -3.320   5.588
   52   1H6     A   5          H61         A   5  -2.130  -4.161  -0.359
   53   2H6     A   5          H62         A   5  -3.431  -3.807   0.775
   54    H2     A   5           H2         A   5   1.722  -4.332   2.065
   55   1H2*    A   5          1H2*        A   5  -2.201  -2.339   7.278
   56   2H2*    A   5          2H2*        A   5  -0.680  -1.451   6.981
   57   1H5*    A   6          1H5*        A   6   3.545  -3.114   7.323
   58   2H5*    A   6          2H5*        A   6   4.324  -1.860   8.302
   59    H4*    A   6           H4*        A   6   5.453  -2.094   6.161
   60    H3*    A   6           H3*        A   6   4.845   0.324   7.196
   61    H1*    A   6           H1*        A   6   4.291  -0.386   3.547
   62    H8     A   6           H8         A   6   0.866  -0.584   5.384
   63   1H6     A   6          H61         A   6  -1.814  -1.159  -0.159
   64   2H6     A   6          H62         A   6  -2.074  -1.087   1.576
   65    H2     A   6           H2         A   6   2.740  -1.009  -0.719
   66   1H2*    A   6          1H2*        A   6   2.717   0.305   6.062
   67   2H2*    A   6          2H2*        A   6   3.653   1.472   5.056
   68   1H5*    C   7          1H5*        C   7   6.798   0.501   2.707
   69   2H5*    C   7          2H5*        C   7   7.900   1.887   2.760
   70    H4*    C   7           H4*        C   7   6.903   1.663   0.555
   71    H3*    C   7           H3*        C   7   7.038   4.051   1.880
   72    H1*    C   7           H1*        C   7   4.216   3.002  -0.241
   73   1H4     C   7          H41         C   7  -1.646   1.982   2.973
   74   2H4     C   7          H42         C   7  -1.880   1.712   1.244
   75    H5     C   7           H5         C   7   0.644   2.576   3.868
   76    H6     C   7           H6         C   7   2.958   2.946   3.343
   77   1H2*    C   7          1H2*        C   7   4.750   3.843   2.613
   78   2H2*    C   7          2H2*        C   7   4.606   4.963   1.186
   79   1H5*    A   8          1H5*        A   8   7.621   4.008  -2.790
   80   2H5*    A   8          2H5*        A   8   8.373   5.503  -3.381
   81    H4*    A   8           H4*        A   8   6.936   4.372  -5.080
   82    H3*    A   8           H3*        A   8   7.021   7.048  -4.891
   83    H1*    A   8           H1*        A   8   3.727   5.294  -4.995
   84    H8     A   8           H8         A   8   4.021   5.403  -0.889
   85   1H6     A   8          H61         A   8  -1.962   4.180  -0.950
   86   2H6     A   8          H62         A   8  -0.535   4.489   0.029
   87    H2     A   8           H2         A   8  -0.559   4.394  -5.302
   88   1H2*    A   8          1H2*        A   8   5.297   6.984  -3.045
   89   2H2*    A   8          2H2*        A   8   4.435   7.584  -4.541
   90   1H5*  PYP   9          1H5*      PYP   9   3.658   5.449  -7.599
   91   2H5*  PYP   9          2H5*      PYP   9   3.706   6.442  -9.062
   92    H4*  PYP   9           H4*      PYP   9   1.656   5.404  -8.795
   93    H1*  PYP   9           H1*      PYP   9  -0.781   6.667  -7.251
   94    H1   PYP   9           H1       PYP   9   1.863   7.883  -4.744
   95    H2   PYP   9           H2       PYP   9   1.345   8.400  -2.332
   96    H3   PYP   9           H3       PYP   9  -0.190   8.595  -0.499
   97    H4   PYP   9           H4       PYP   9  -2.526   8.465   0.411
   98    H5   PYP   9           H5       PYP   9  -4.926   7.946   0.048
   99    H6   PYP   9           H6       PYP   9  -6.813   7.309  -1.440
  100    H7   PYP   9           H7       PYP   9  -6.325   6.812  -3.892
  101    H8   PYP   9           H8       PYP   9  -4.791   6.633  -5.745
  102    H9   PYP   9           H9       PYP   9  -2.621   6.762  -6.668
  103   2H2*  PYP   9          2H2*      PYP   9  -0.293   8.940  -7.675
  104   1H2*  PYP   9          1H2*      PYP   9   1.410   8.726  -7.066
  105    H3*  PYP   9           H3*      PYP   9   1.790   7.930  -9.511
  106    H3T  PYP   9           H3T      PYP   9   0.265   6.371 -10.193
  107   1H5*    G  14          1H5*        G  14   2.284  10.345   5.486
  108   2H5*    G  14          2H5*        G  14   2.143   9.497   3.938
  109    H4*    G  14           H4*        G  14   4.519   9.967   4.578
  110    H3*    G  14           H3*        G  14   3.667   7.041   4.490
  111    H1*    G  14           H1*        G  14   6.165   8.046   6.974
  112    H8     G  14           H8         G  14   5.734   6.593   9.008
  113    H1     G  14           H1         G  14   1.077   3.275   6.152
  114   1H2     G  14          H21         G  14   1.611   5.553   3.465
  115   2H2     G  14          H22         G  14   0.612   4.199   4.006
  116   1H2*    G  14          1H2*        G  14   6.081   6.541   4.749
  117   2H2*    G  14          2H2*        G  14   6.387   8.285   4.671
  118    H5T    G  14           H5T        G  14   2.174   7.548   5.539
  119   1H5*    T  15          1H5*        T  15   3.048  10.206   0.159
  120   2H5*    T  15          2H5*        T  15   4.062  10.608   1.553
  121    H4*    T  15           H4*        T  15   2.247  11.888   2.565
  122    H3*    T  15           H3*        T  15   0.437  10.479   1.397
  123   1H2*    T  15          1H2*        T  15   1.234  11.044  -0.904
  124   2H2*    T  15          2H2*        T  15  -0.106  12.228  -0.917
  125    H1*    T  15           H1*        T  15   1.227  14.055   0.218
  126    H3     T  15           H3         T  15   2.146  15.839  -3.807
  127   1H5M    T  15          H51         T  15   5.784  12.117  -3.135
  128   2H5M    T  15          H52         T  15   4.539  11.169  -3.981
  129   3H5M    T  15          H53         T  15   5.293  12.562  -4.784
  130    H6     T  15           H6         T  15   3.612  11.862  -1.548
  131   1H5*    G  16          1H5*        G  16  -1.012  14.975   3.728
  132   2H5*    G  16          2H5*        G  16  -0.992  13.506   4.710
  133    H4*    G  16           H4*        G  16  -3.171  14.631   4.801
  134    H3*    G  16           H3*        G  16  -2.892  11.931   4.534
  135    H1*    G  16           H1*        G  16  -5.484  13.857   2.934
  136    H8     G  16           H8         G  16  -3.246  13.217  -0.186
  137    H1     G  16           H1         G  16  -9.144  15.346  -1.349
  138   1H2     G  16          H21         G  16  -9.502  15.434   2.184
  139   2H2     G  16          H22         G  16 -10.289  15.733   0.639
  140   1H2*    G  16          1H2*        G  16  -3.171  12.056   2.106
  141   2H2*    G  16          2H2*        G  16  -4.819  11.564   2.690
  142   1H5*    C  17          1H5*        C  17  -7.840   9.992   4.126
  143   2H5*    C  17          2H5*        C  17  -6.626   9.932   2.835
  144    H4*    C  17           H4*        C  17  -9.226  11.509   2.794
  145    H3*    C  17           H3*        C  17  -8.737   8.830   2.267
  146    H1*    C  17           H1*        C  17  -9.311  11.915  -0.447
  147   1H4     C  17          H41         C  17  -3.373  10.806  -3.414
  148   2H4     C  17          H42         C  17  -4.447  11.359  -4.693
  149    H5     C  17           H5         C  17  -4.202  10.396  -1.040
  150    H6     C  17           H6         C  17  -6.061  10.501   0.423
  151   1H2*    C  17          1H2*        C  17  -8.004   9.167   0.046
  152   2H2*    C  17          2H2*        C  17  -9.667   9.497  -0.548
  153   1H5*  3DR  18          1H5*      3DR  18 -13.384   9.099   0.170
  154   2H5*  3DR  18          2H5*      3DR  18 -13.636   7.345   0.169
  155   1H4*  3DR  18          1H4*      3DR  18 -13.826   8.179  -2.079
  156    H3*  3DR  18           H3*      3DR  18 -12.024   6.096  -1.456
  157   1H2*  3DR  18          1H2*      3DR  18 -10.162   7.558  -1.928
  158   2H2*  3DR  18          2H2*      3DR  18 -10.496   6.794  -3.577
  159   1H1*  3DR  18          1H1*      3DR  18 -11.888   8.639  -4.154
  160   2H1*  3DR  18          2H1*      3DR  18 -10.436   9.401  -3.439
  161   1H5*    T  19          1H5*        T  19 -10.658   6.287  -5.611
  162   2H5*    T  19          2H5*        T  19 -11.522   4.962  -6.396
  163    H4*    T  19           H4*        T  19  -9.253   5.073  -7.183
  164    H3*    T  19           H3*        T  19 -10.365   2.691  -6.309
  165   1H2*    T  19          1H2*        T  19  -8.959   2.748  -4.342
  166   2H2*    T  19          2H2*        T  19  -7.990   1.678  -5.429
  167    H1*    T  19           H1*        T  19  -6.838   3.684  -6.267
  168    H3     T  19           H3         T  19  -3.232   4.088  -3.611
  169   1H5M    T  19          H51         T  19  -7.269   4.465  -0.322
  170   2H5M    T  19          H52         T  19  -7.103   2.697  -0.387
  171   3H5M    T  19          H53         T  19  -5.764   3.697   0.250
  172    H6     T  19           H6         T  19  -7.924   3.601  -2.711
  173   1H5*    G  20          1H5*        G  20  -5.914   2.851  -8.755
  174   2H5*    G  20          2H5*        G  20  -6.119   1.433  -9.801
  175    H4*    G  20           H4*        G  20  -3.811   1.600  -9.180
  176    H3*    G  20           H3*        G  20  -5.445  -0.680  -8.504
  177    H1*    G  20           H1*        G  20  -2.416   0.599  -6.738
  178    H8     G  20           H8         G  20  -5.702   0.418  -4.320
  179    H1     G  20           H1         G  20  -0.237   1.591  -1.302
  180   1H2     G  20          H21         G  20   1.376   1.509  -4.468
  181   2H2     G  20          H22         G  20   1.538   1.808  -2.736
  182   1H2*    G  20          1H2*        G  20  -5.173  -0.526  -6.387
  183   2H2*    G  20          2H2*        G  20  -3.684  -1.520  -6.728
  184   1H5*    T  21          1H5*        T  21  -0.757  -0.461  -9.182
  185   2H5*    T  21          2H5*        T  21  -0.347  -1.834 -10.224
  186    H4*    T  21           H4*        T  21   1.586  -1.054  -9.011
  187    H3*    T  21           H3*        T  21   0.932  -3.694  -9.203
  188   1H2*    T  21          1H2*        T  21   0.015  -3.689  -7.021
  189   2H2*    T  21          2H2*        T  21   1.641  -4.288  -6.564
  190    H1*    T  21           H1*        T  21   2.206  -1.879  -5.729
  191    H3     T  21           H3         T  21   0.279  -1.341  -1.827
  192   1H5M    T  21          H51         T  21  -3.387  -3.830  -4.673
  193   2H5M    T  21          H52         T  21  -3.822  -2.872  -3.245
  194   3H5M    T  21          H53         T  21  -3.877  -2.125  -4.843
  195    H6     T  21           H6         T  21  -1.408  -2.788  -6.078
  196   1H5*    T  22          1H5*        T  22   4.620  -2.396  -6.622
  197   2H5*    T  22          2H5*        T  22   5.986  -3.440  -7.051
  198    H4*    T  22           H4*        T  22   6.116  -2.830  -4.727
  199    H3*    T  22           H3*        T  22   6.283  -5.468  -5.588
  200   1H2*    T  22          1H2*        T  22   4.112  -5.925  -4.626
  201   2H2*    T  22          2H2*        T  22   5.197  -6.364  -3.229
  202    H1*    T  22           H1*        T  22   4.608  -4.048  -2.199
  203    H3     T  22           H3         T  22   0.688  -3.972  -0.313
  204   1H5M    T  22          H51         T  22  -0.112  -6.678  -4.725
  205   2H5M    T  22          H52         T  22  -1.444  -5.736  -3.951
  206   3H5M    T  22          H53         T  22  -0.398  -5.000  -5.221
  207    H6     T  22           H6         T  22   2.026  -5.516  -4.660
  208   1H5*    T  23          1H5*        T  23   6.930  -4.983  -0.994
  209   2H5*    T  23          2H5*        T  23   8.136  -6.153  -0.431
  210    H4*    T  23           H4*        T  23   6.241  -6.157   1.032
  211    H3*    T  23           H3*        T  23   7.089  -8.612  -0.257
  212   1H2*    T  23          1H2*        T  23   4.835  -8.751  -1.025
  213   2H2*    T  23          2H2*        T  23   4.511  -9.496   0.583
  214    H1*    T  23           H1*        T  23   3.513  -7.043   1.239
  215    H3     T  23           H3         T  23  -0.608  -7.475  -0.014
  216   1H5M    T  23          H51         T  23   2.174  -9.220  -4.174
  217   2H5M    T  23          H52         T  23   0.555  -8.508  -4.450
  218   3H5M    T  23          H53         T  23   2.014  -7.507  -4.535
  219    H6     T  23           H6         T  23   3.492  -7.976  -2.433
  220   1H5*    G  24          1H5*        G  24   4.868  -8.275   3.945
  221   2H5*    G  24          2H5*        G  24   5.481  -9.529   5.036
  222    H4*    G  24           H4*        G  24   3.118  -9.030   5.437
  223    H3*    G  24           H3*        G  24   4.010 -11.729   4.874
  224    H1*    G  24           H1*        G  24   0.782  -9.910   4.593
  225    H8     G  24           H8         G  24   1.812 -10.526   0.887
  226    H1     G  24           H1         G  24  -4.458  -9.991   1.864
  227   1H2     G  24          H21         G  24  -3.663  -9.951   5.338
  228   2H2     G  24          H22         G  24  -4.932  -9.748   4.127
  229   1H2*    G  24          1H2*        G  24   2.520 -11.945   3.179
  230   2H2*    G  24          2H2*        G  24   1.374 -12.325   4.522
  231   1H5*    T  25          1H5*        T  25   0.218 -10.893   8.006
  232   2H5*    T  25          2H5*        T  25   0.354 -12.141   9.254
  233    H4*    T  25           H4*        T  25  -1.976 -11.450   8.784
  234    H3*    T  25           H3*        T  25  -1.324 -14.057   9.191
  235   1H2*    T  25          1H2*        T  25  -1.034 -14.519   6.978
  236   2H2*    T  25          2H2*        T  25  -2.709 -15.157   7.138
  237    H1*    T  25           H1*        T  25  -3.693 -12.940   6.537
  238    H3     T  25           H3         T  25  -4.618 -13.037   2.301
  239   1H5M    T  25          H51         T  25   0.320 -14.508   2.885
  240   2H5M    T  25          H52         T  25  -0.182 -13.712   1.292
  241   3H5M    T  25          H53         T  25   0.413 -12.732   2.696
  242    H6     T  25           H6         T  25  -0.556 -13.531   4.777
  243   1H5*    G  26          1H5*        G  26  -6.351 -13.289   7.961
  244   2H5*    G  26          2H5*        G  26  -6.896 -14.334   9.282
  245    H4*    G  26           H4*        G  26  -8.462 -14.497   7.467
  246    H3*    G  26           H3*        G  26  -7.501 -16.730   8.685
  247    H1*    G  26           H1*        G  26  -7.952 -16.591   5.019
  248    H8     G  26           H8         G  26  -4.107 -16.679   5.560
  249    H1     G  26           H1         G  26  -5.833 -15.685  -0.495
  250   1H2     G  26          H21         G  26  -9.168 -15.415   0.709
  251   2H2     G  26          H22         G  26  -8.107 -15.387  -0.691
  252    H3T    G  26           H3T        G  26  -9.130 -16.697   6.342
  253   1H2*    G  26          1H2*        G  26  -5.683 -16.841   7.090
  254   2H2*    G  26          2H2*        G  26  -6.777 -18.166   6.552


Please acknowledge these references in publications where the data from this site have been utilized.

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