NMR Restraints Grid

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

image mrblock_id pdb_id cing stage position program type
4870 1fzl cing 1-original 2 MR format nomenclature mapping


  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1   1H5*    C   1          1H5*        C   1   4.419 -15.698  -9.248
    2   2H5*    C   1          2H5*        C   1   4.771 -14.378 -10.377
    3    H4*    C   1           H4*        C   1   2.470 -15.184 -10.658
    4    H3*    C   1           H3*        C   1   3.138 -12.548 -10.557
    5    H1*    C   1           H1*        C   1   0.112 -13.912  -9.021
    6   1H4     C   1          H41         C   1  -0.136 -14.279  -2.264
    7   2H4     C   1          H42         C   1  -1.757 -14.595  -2.849
    8    H5     C   1           H5         C   1   1.753 -13.808  -3.795
    9    H6     C   1           H6         C   1   2.496 -13.567  -6.038
   10   1H2*    C   1          1H2*        C   1   2.691 -12.415  -8.274
   11   2H2*    C   1          2H2*        C   1   1.197 -11.681  -8.940
   12    H5T    C   1           H5T        C   1   4.421 -12.919  -8.658
   13   1H5*    A   2          1H5*        A   2  -1.918 -13.100 -11.501
   14   2H5*    A   2          2H5*        A   2  -1.967 -11.700 -12.587
   15    H4*    A   2           H4*        A   2  -4.009 -11.766 -11.421
   16    H3*    A   2           H3*        A   2  -2.363  -9.508 -11.321
   17    H1*    A   2           H1*        A   2  -4.937 -10.805  -8.630
   18    H8     A   2           H8         A   2  -1.245 -11.175  -7.349
   19   1H6     A   2          H61         A   2  -3.566 -12.953  -2.000
   20   2H6     A   2          H62         A   2  -2.135 -12.487  -2.902
   21    H2     A   2           H2         A   2  -7.073 -12.184  -4.897
   22   1H2*    A   2          1H2*        A   2  -2.090  -9.784  -8.947
   23   2H2*    A   2          2H2*        A   2  -3.569  -8.745  -8.931
   24   1H5*    C   3          1H5*        C   3  -6.662  -9.601 -10.122
   25   2H5*    C   3          2H5*        C   3  -7.658  -8.176 -10.485
   26    H4*    C   3           H4*        C   3  -8.109  -8.999  -8.224
   27    H3*    C   3           H3*        C   3  -7.700  -6.376  -8.866
   28    H1*    C   3           H1*        C   3  -6.601  -8.112  -5.883
   29   1H4     C   3          H41         C   3  -0.512  -8.645  -3.424
   30   2H4     C   3          H42         C   3  -1.676  -9.483  -2.397
   31    H5     C   3           H5         C   3  -1.316  -7.500  -5.572
   32    H6     C   3           H6         C   3  -3.225  -7.041  -7.009
   33   1H2*    C   3          1H2*        C   3  -5.419  -6.527  -8.263
   34   2H2*    C   3          2H2*        C   3  -6.111  -5.677  -6.843
   35   1H5*    A   4          1H5*        A   4 -11.057  -7.326  -5.565
   36   2H5*    A   4          2H5*        A   4 -11.905  -5.808  -5.910
   37    H4*    A   4           H4*        A   4 -12.700  -6.857  -3.828
   38    H3*    A   4           H3*        A   4 -12.324  -4.209  -4.007
   39    H1*    A   4           H1*        A   4 -10.660  -5.996  -1.009
   40    H8     A   4           H8         A   4  -8.348  -5.612  -4.078
   41   1H6     A   4          H61         A   4  -3.629  -7.575  -0.571
   42   2H6     A   4          H62         A   4  -4.112  -7.042  -2.172
   43    H2     A   4           H2         A   4  -7.483  -7.637   1.914
   44   1H2*    A   4          1H2*        A   4 -10.004  -4.408  -3.515
   45   2H2*    A   4          2H2*        A   4 -10.659  -3.754  -1.965
   46   1H5*    A   5          1H5*        A   5 -12.524  -5.042   0.650
   47   2H5*    A   5          2H5*        A   5 -13.357  -3.666   1.396
   48    H4*    A   5           H4*        A   5 -11.364  -4.203   2.620
   49    H3*    A   5           H3*        A   5 -11.613  -1.519   1.426
   50    H1*    A   5           H1*        A   5  -8.835  -3.696   2.741
   51    H8     A   5           H8         A   5  -8.136  -3.115  -1.135
   52   1H6     A   5          H61         A   5  -2.348  -4.875   0.038
   53   2H6     A   5          H62         A   5  -3.482  -4.315  -1.181
   54    H2     A   5           H2         A   5  -4.696  -4.857   3.985
   55   1H2*    A   5          1H2*        A   5  -9.514  -1.722   0.598
   56   2H2*    A   5          2H2*        A   5  -9.061  -1.292   2.323
   57   1H5*    A   6          1H5*        A   6  -9.661  -1.876   5.684
   58   2H5*    A   6          2H5*        A   6 -10.101  -0.430   6.615
   59    H4*    A   6           H4*        A   6  -7.775  -1.011   6.958
   60    H3*    A   6           H3*        A   6  -8.538   1.595   6.065
   61    H1*    A   6           H1*        A   6  -5.300  -0.507   5.527
   62    H8     A   6           H8         A   6  -7.176  -0.028   2.041
   63   1H6     A   6          H61         A   6  -1.885  -1.962  -0.484
   64   2H6     A   6          H62         A   6  -3.534  -1.430  -0.801
   65    H2     A   6           H2         A   6  -1.370  -1.882   4.054
   66   1H2*    A   6          1H2*        A   6  -7.314   1.292   4.099
   67   2H2*    A   6          2H2*        A   6  -5.983   1.936   5.157
   68   1H5*    C   7          1H5*        C   7  -4.415   0.663   8.430
   69   2H5*    C   7          2H5*        C   7  -4.220   2.056   9.509
   70    H4*    C   7           H4*        C   7  -2.052   1.206   8.780
   71    H3*    C   7           H3*        C   7  -2.657   3.835   8.886
   72    H1*    C   7           H1*        C   7  -0.787   2.427   6.036
   73   1H4     C   7          H41         C   7  -4.214   2.031   0.219
   74   2H4     C   7          H42         C   7  -2.602   1.360  -0.019
   75    H5     C   7           H5         C   7  -4.861   3.006   2.479
   76    H6     C   7           H6         C   7  -4.222   3.288   4.789
   77   1H2*    C   7          1H2*        C   7  -3.438   3.796   6.595
   78   2H2*    C   7          2H2*        C   7  -1.825   4.598   6.427
   79   1H5*    A   8          1H5*        A   8   2.051   2.530   8.957
   80   2H5*    A   8          2H5*        A   8   2.709   3.860   9.931
   81    H4*    A   8           H4*        A   8   4.459   2.839   8.575
   82    H3*    A   8           H3*        A   8   4.161   5.510   8.788
   83    H1*    A   8           H1*        A   8   4.738   3.946   5.341
   84    H8     A   8           H8         A   8   0.890   4.309   6.003
   85   1H6     A   8          H61         A   8   0.031   3.529  -0.098
   86   2H6     A   8          H62         A   8  -0.765   3.813   1.443
   87    H2     A   8           H2         A   8   4.515   3.416   0.796
   88   1H2*    A   8          1H2*        A   8   2.679   5.552   6.901
   89   2H2*    A   8          2H2*        A   8   4.189   6.220   6.185
   90   1H5*  PYP   9          1H5*      PYP   9   7.304   4.229   5.717
   91   2H5*  PYP   9          2H5*      PYP   9   8.853   5.037   6.027
   92    H4*  PYP   9           H4*      PYP   9   8.538   4.565   3.656
   93    H1*  PYP   9           H1*      PYP   9   7.000   6.313   1.559
   94    H1   PYP   9           H1       PYP   9   5.276   7.615   4.693
   95    H2   PYP   9           H2       PYP   9   2.785   7.580   4.857
   96    H3   PYP   9           H3       PYP   9   0.594   7.365   3.800
   97    H4   PYP   9           H4       PYP   9  -0.804   7.048   1.740
   98    H5   PYP   9           H5       PYP   9  -0.960   6.706  -0.668
   99    H6   PYP   9           H6       PYP   9   0.125   6.436  -2.933
  100    H7   PYP   9           H7       PYP   9   2.670   6.484  -3.079
  101    H8   PYP   9           H8       PYP   9   4.830   6.674  -2.054
  102    H9   PYP   9           H9       PYP   9   6.234   6.990  -0.054
  103   2H2*  PYP   9          2H2*      PYP   9   8.036   8.423   2.648
  104   1H2*  PYP   9          1H2*      PYP   9   7.224   7.941   4.181
  105    H3*  PYP   9           H3*      PYP   9   9.402   7.022   4.604
  106   1H5*    G  10          1H5*        G  10   9.265   7.028  -0.222
  107   2H5*    G  10          2H5*        G  10  10.542   8.131  -0.751
  108    H4*    G  10           H4*        G  10   8.461   8.595  -1.895
  109    H3*    G  10           H3*        G  10   9.825  10.694  -0.493
  110    H1*    G  10           H1*        G  10   6.318  10.131  -1.519
  111    H8     G  10           H8         G  10   6.033  10.379   2.412
  112    H1     G  10           H1         G  10   0.560  10.480  -0.844
  113   1H2     G  10          H21         G  10   2.562  10.141  -3.773
  114   2H2     G  10          H22         G  10   0.937  10.291  -3.106
  115   1H2*    G  10          1H2*        G  10   7.911  10.951   0.901
  116   2H2*    G  10          2H2*        G  10   7.478  12.096  -0.447
  117   1H5*    C  11          1H5*        C  11   7.702  10.978  -4.812
  118   2H5*    C  11          2H5*        C  11   8.544  12.262  -5.702
  119    H4*    C  11           H4*        C  11   6.271  11.886  -6.566
  120    H3*    C  11           H3*        C  11   7.313  14.393  -6.010
  121    H1*    C  11           H1*        C  11   3.737  13.286  -5.486
  122   1H4     C  11          H41         C  11   2.570  13.622   1.227
  123   2H4     C  11          H42         C  11   1.022  13.835   0.412
  124    H5     C  11           H5         C  11   4.714  13.475  -0.077
  125    H6     C  11           H6         C  11   5.718  13.325  -2.289
  126   1H2*    C  11          1H2*        C  11   6.074  14.574  -4.012
  127   2H2*    C  11          2H2*        C  11   4.984  15.446  -5.142
  128   1H5*    A  12          1H5*        A  12   3.449  14.513  -8.871
  129   2H5*    A  12          2H5*        A  12   3.698  15.805 -10.058
  130    H4*    A  12           H4*        A  12   1.353  15.617  -9.369
  131    H3*    A  12           H3*        A  12   2.767  18.104  -9.328
  132    H1*    A  12           H1*        A  12  -0.170  16.656  -7.056
  133    H8     A  12           H8         A  12   3.109  17.426  -4.998
  134   1H6     A  12          H61         A  12  -0.525  16.787  -0.018
  135   2H6     A  12          H62         A  12   1.100  17.170  -0.572
  136    H2     A  12           H2         A  12  -3.049  16.175  -3.774
  137   1H2*    A  12          1H2*        A  12   2.504  18.201  -7.005
  138   2H2*    A  12          2H2*        A  12   0.944  19.005  -7.449
  139   1H5*    C  13          1H5*        C  13  -1.793  17.417  -9.106
  140   2H5*    C  13          2H5*        C  13  -2.577  18.512 -10.258
  141    H4*    C  13           H4*        C  13  -4.076  17.934  -8.408
  142    H3*    C  13           H3*        C  13  -3.763  20.502  -9.340
  143    H1*    C  13           H1*        C  13  -3.959  19.782  -5.729
  144   1H4     C  13          H41         C  13   2.045  21.012  -2.754
  145   2H4     C  13          H42         C  13   0.827  20.629  -1.538
  146    H5     C  13           H5         C  13   1.303  21.313  -5.196
  147    H6     C  13           H6         C  13  -0.426  20.952  -6.790
  148    H3T    C  13           H3T        C  13  -5.321  19.675  -7.067
  149   1H2*    C  13          1H2*        C  13  -2.087  20.933  -7.848
  150   2H2*    C  13          2H2*        C  13  -3.470  21.810  -7.079
  151   1H5*    G  14          1H5*        G  14  -5.078  23.244   6.930
  152   2H5*    G  14          2H5*        G  14  -6.138  21.923   7.458
  153    H4*    G  14           H4*        G  14  -7.102  23.167   5.567
  154    H3*    G  14           H3*        G  14  -7.199  20.493   5.743
  155    H1*    G  14           H1*        G  14  -5.994  22.255   2.384
  156    H8     G  14           H8         G  14  -2.725  22.670   4.257
  157    H1     G  14           H1         G  14  -2.210  19.962  -1.489
  158   1H2     G  14          H21         G  14  -5.756  19.609  -1.281
  159   2H2     G  14          H22         G  14  -4.336  19.466  -2.341
  160   1H2*    G  14          1H2*        G  14  -5.087  20.265   4.579
  161   2H2*    G  14          2H2*        G  14  -6.212  19.878   3.236
  162    H5T    G  14           H5T        G  14  -3.980  21.564   5.651
  163   1H5*    T  15          1H5*        T  15  -8.840  21.126   1.042
  164   2H5*    T  15          2H5*        T  15 -10.345  20.214   1.250
  165    H4*    T  15           H4*        T  15  -9.376  19.721  -0.896
  166    H3*    T  15           H3*        T  15 -10.124  17.685   0.881
  167   1H2*    T  15          1H2*        T  15  -7.935  17.187   1.354
  168   2H2*    T  15          2H2*        T  15  -8.247  15.972   0.050
  169    H1*    T  15           H1*        T  15  -7.348  17.632  -1.601
  170    H3     T  15           H3         T  15  -2.970  16.397  -1.209
  171   1H5M    T  15          H51         T  15  -3.913  18.768   3.339
  172   2H5M    T  15          H52         T  15  -4.485  17.143   3.780
  173   3H5M    T  15          H53         T  15  -2.789  17.397   3.318
  174    H6     T  15           H6         T  15  -6.163  18.092   1.932
  175   1H5*    G  16          1H5*        G  16  -8.857  15.981  -3.555
  176   2H5*    G  16          2H5*        G  16 -10.108  14.751  -3.807
  177    H4*    G  16           H4*        G  16  -8.029  13.932  -4.621
  178    H3*    G  16           H3*        G  16  -9.440  12.483  -2.609
  179    H1*    G  16           H1*        G  16  -5.665  12.683  -3.629
  180    H8     G  16           H8         G  16  -6.027  13.632   0.200
  181    H1     G  16           H1         G  16  -0.091  13.580  -2.153
  182   1H2     G  16          H21         G  16  -1.595  12.854  -5.294
  183   2H2     G  16          H22         G  16  -0.101  13.265  -4.460
  184   1H2*    G  16          1H2*        G  16  -7.529  12.687  -1.213
  185   2H2*    G  16          2H2*        G  16  -7.039  11.174  -2.082
  186   1H5*    C  17          1H5*        C  17  -6.247  11.637  -5.664
  187   2H5*    C  17          2H5*        C  17  -6.509  10.141  -6.578
  188    H4*    C  17           H4*        C  17  -4.146  10.824  -6.563
  189    H3*    C  17           H3*        C  17  -4.936   8.248  -6.258
  190    H1*    C  17           H1*        C  17  -2.208   9.886  -4.415
  191   1H4     C  17          H41         C  17  -2.627  10.117   2.306
  192   2H4     C  17          H42         C  17  -0.973  10.434   1.781
  193    H5     C  17           H5         C  17  -4.410   9.553   0.592
  194    H6     C  17           H6         C  17  -4.976   9.426  -1.709
  195   1H2*    C  17          1H2*        C  17  -4.974   8.434  -3.852
  196   2H2*    C  17          2H2*        C  17  -3.408   7.605  -4.111
  197   1H5*  3DR  18          1H5*      3DR  18  -0.777   9.083  -8.722
  198   2H5*  3DR  18          2H5*      3DR  18  -0.999   7.394  -9.220
  199   1H4*  3DR  18          1H4*      3DR  18   1.178   8.283  -9.933
  200    H3*  3DR  18           H3*      3DR  18   0.828   5.789  -8.779
  201   1H2*  3DR  18          1H2*      3DR  18   1.387   6.615  -6.427
  202   2H2*  3DR  18          2H2*      3DR  18   2.891   5.849  -6.974
  203   1H1*  3DR  18          1H1*      3DR  18   3.701   7.926  -7.913
  204   2H1*  3DR  18          2H1*      3DR  18   3.008   8.415  -6.344
  205   1H5*    T  19          1H5*        T  19   5.059   6.242  -8.075
  206   2H5*    T  19          2H5*        T  19   6.033   4.998  -8.870
  207    H4*    T  19           H4*        T  19   6.719   5.348  -6.541
  208    H3*    T  19           H3*        T  19   6.343   2.862  -7.681
  209   1H2*    T  19          1H2*        T  19   4.244   2.609  -6.547
  210   2H2*    T  19          2H2*        T  19   5.338   1.699  -5.430
  211    H1*    T  19           H1*        T  19   5.669   3.797  -4.156
  212    H3     T  19           H3         T  19   2.415   3.556  -1.115
  213   1H5M    T  19          H51         T  19   0.011   2.185  -5.592
  214   2H5M    T  19          H52         T  19  -0.945   2.945  -4.315
  215   3H5M    T  19          H53         T  19  -0.286   3.932  -5.637
  216    H6     T  19           H6         T  19   2.381   3.409  -5.914
  217   1H5*    G  20          1H5*        G  20   7.772   2.475  -3.234
  218   2H5*    G  20          2H5*        G  20   8.951   1.153  -3.151
  219    H4*    G  20           H4*        G  20   7.455   1.005  -1.311
  220    H3*    G  20           H3*        G  20   7.572  -1.195  -3.200
  221    H1*    G  20           H1*        G  20   5.239   0.011  -0.566
  222    H8     G  20           H8         G  20   3.007   0.260  -3.900
  223    H1     G  20           H1         G  20  -0.135   0.640   1.622
  224   1H2     G  20          H21         G  20   3.001   0.119   3.225
  225   2H2     G  20          H22         G  20   1.309   0.578   3.435
  226   1H2*    G  20          1H2*        G  20   5.256  -1.210  -3.297
  227   2H2*    G  20          2H2*        G  20   5.497  -2.176  -1.760
  228   1H5*    T  21          1H5*        T  21   7.435  -1.242   1.560
  229   2H5*    T  21          2H5*        T  21   8.328  -2.654   2.151
  230    H4*    T  21           H4*        T  21   6.630  -1.909   3.745
  231    H3*    T  21           H3*        T  21   6.949  -4.564   3.000
  232   1H2*    T  21          1H2*        T  21   4.991  -4.469   1.675
  233   2H2*    T  21          2H2*        T  21   4.275  -5.132   3.191
  234    H1*    T  21           H1*        T  21   3.687  -2.713   3.839
  235    H3     T  21           H3         T  21  -0.310  -2.369   1.745
  236   1H5M    T  21          H51         T  21   3.068  -2.637  -2.238
  237   2H5M    T  21          H52         T  21   2.837  -4.375  -1.945
  238   3H5M    T  21          H53         T  21   1.458  -3.369  -2.418
  239    H6     T  21           H6         T  21   4.104  -3.394   0.191
  240   1H5*    T  22          1H5*        T  22   4.080  -3.740   6.922
  241   2H5*    T  22          2H5*        T  22   4.538  -5.058   8.013
  242    H4*    T  22           H4*        T  22   2.184  -4.525   8.258
  243    H3*    T  22           H3*        T  22   3.109  -7.130   7.859
  244   1H2*    T  22          1H2*        T  22   2.214  -7.124   5.670
  245   2H2*    T  22          2H2*        T  22   0.820  -7.872   6.519
  246    H1*    T  22           H1*        T  22  -0.216  -5.466   6.642
  247    H3     T  22           H3         T  22  -2.267  -5.087   2.661
  248   1H5M    T  22          H51         T  22   1.505  -6.308   0.248
  249   2H5M    T  22          H52         T  22   2.773  -5.681   1.321
  250   3H5M    T  22          H53         T  22   2.282  -7.382   1.435
  251    H6     T  22           H6         T  22   2.215  -6.305   3.855
  252   1H5*    T  23          1H5*        T  23  -1.563  -6.692   8.919
  253   2H5*    T  23          2H5*        T  23  -1.942  -8.098   9.932
  254    H4*    T  23           H4*        T  23  -3.754  -7.652   8.468
  255    H3*    T  23           H3*        T  23  -2.290 -10.181   8.015
  256   1H2*    T  23          1H2*        T  23  -2.471 -10.130   6.026
  257   2H2*    T  23          2H2*        T  23  -4.236 -10.487   6.177
  258    H1*    T  23           H1*        T  23  -4.740  -8.105   6.109
  259    H3     T  23           H3         T  23  -4.553  -7.612   1.585
  260   1H5M    T  23          H51         T  23  -0.114  -9.266   1.445
  261   2H5M    T  23          H52         T  23   0.402  -8.758   3.100
  262   3H5M    T  23          H53         T  23  -0.306 -10.350   2.843
  263    H6     T  23           H6         T  23  -1.352  -9.109   4.809
  264   1H5*    G  24          1H5*        G  24  -6.782  -9.758   6.925
  265   2H5*    G  24          2H5*        G  24  -7.663 -11.145   7.590
  266    H4*    G  24           H4*        G  24  -8.467 -10.738   5.372
  267    H3*    G  24           H3*        G  24  -7.474 -13.228   6.165
  268    H1*    G  24           H1*        G  24  -7.564 -11.713   2.749
  269    H8     G  24           H8         G  24  -3.795 -12.053   3.694
  270    H1     G  24           H1         G  24  -4.727 -10.032  -2.270
  271   1H2     G  24          H21         G  24  -8.208 -10.049  -1.528
  272   2H2     G  24          H22         G  24  -6.956  -9.796  -2.745
  273   1H2*    G  24          1H2*        G  24  -5.610 -12.953   4.691
  274   2H2*    G  24          2H2*        G  24  -6.768 -13.893   3.653
  275   1H5*    T  25          1H5*        T  25 -11.242 -12.825   3.489
  276   2H5*    T  25          2H5*        T  25 -12.336 -14.220   3.474
  277    H4*    T  25           H4*        T  25 -12.333 -12.955   1.340
  278    H3*    T  25           H3*        T  25 -12.314 -15.679   1.464
  279   1H2*    T  25          1H2*        T  25  -9.900 -15.751   1.186
  280   2H2*    T  25          2H2*        T  25 -10.470 -16.085  -0.511
  281    H1*    T  25           H1*        T  25 -10.379 -13.660  -0.958
  282    H3     T  25           H3         T  25  -6.165 -13.178  -2.428
  283   1H5M    T  25          H51         T  25  -5.222 -14.387   2.511
  284   2H5M    T  25          H52         T  25  -5.649 -16.041   2.002
  285   3H5M    T  25          H53         T  25  -4.278 -15.194   1.262
  286    H6     T  25           H6         T  25  -7.919 -14.883   1.705
  287   1H5*    G  26          1H5*        G  26 -11.840 -14.141  -3.343
  288   2H5*    G  26          2H5*        G  26 -12.940 -15.330  -4.058
  289    H4*    G  26           H4*        G  26 -11.085 -15.044  -5.532
  290    H3*    G  26           H3*        G  26 -11.888 -17.555  -4.749
  291    H1*    G  26           H1*        G  26  -8.545 -16.570  -5.498
  292    H8     G  26           H8         G  26  -7.943 -17.410  -1.777
  293    H1     G  26           H1         G  26  -2.919 -15.006  -4.900
  294   1H2     G  26          H21         G  26  -5.132 -14.401  -7.575
  295   2H2     G  26          H22         G  26  -3.470 -14.347  -7.000
  296    H3T    G  26           H3T        G  26 -10.617 -18.257  -6.502
  297   1H2*    G  26          1H2*        G  26 -10.042 -17.547  -3.051
  298   2H2*    G  26          2H2*        G  26  -9.417 -18.598  -4.386
  Start of MODEL    2
    1   1H5*    C   1          1H5*        C   1   4.909 -13.838 -10.538
    2   2H5*    C   1          2H5*        C   1   5.117 -12.299 -11.390
    3    H4*    C   1           H4*        C   1   3.101 -13.488 -12.165
    4    H3*    C   1           H3*        C   1   3.133 -10.832 -11.716
    5    H1*    C   1           H1*        C   1   0.271 -12.909 -10.509
    6   1H4     C   1          H41         C   1   0.533 -14.048  -3.813
    7   2H4     C   1          H42         C   1  -1.162 -14.086  -4.273
    8    H5     C   1           H5         C   1   2.329 -13.660  -5.491
    9    H6     C   1           H6         C   1   2.865 -13.159  -7.785
   10   1H2*    C   1          1H2*        C   1   2.484 -11.182  -9.357
   11   2H2*    C   1          2H2*        C   1   0.960 -10.607 -10.135
   12    H5T    C   1           H5T        C   1   4.256 -11.250  -9.576
   13   1H5*    A   2          1H5*        A   2  -1.731 -11.434 -12.284
   14   2H5*    A   2          2H5*        A   2  -2.038  -9.904 -13.125
   15    H4*    A   2           H4*        A   2  -3.622 -10.065 -11.434
   16    H3*    A   2           H3*        A   2  -1.653  -7.938 -11.229
   17    H1*    A   2           H1*        A   2  -4.173  -9.742  -8.788
   18    H8     A   2           H8         A   2  -0.459  -9.957  -7.620
   19   1H6     A   2          H61         A   2  -2.567 -12.579  -2.481
   20   2H6     A   2          H62         A   2  -1.166 -11.934  -3.320
   21    H2     A   2           H2         A   2  -6.138 -11.672  -5.221
   22   1H2*    A   2          1H2*        A   2  -1.454  -8.403  -8.946
   23   2H2*    A   2          2H2*        A   2  -3.012  -7.515  -8.782
   24   1H5*    C   3          1H5*        C   3  -5.748  -8.446 -10.089
   25   2H5*    C   3          2H5*        C   3  -6.923  -7.126 -10.259
   26    H4*    C   3           H4*        C   3  -7.349  -8.413  -8.223
   27    H3*    C   3           H3*        C   3  -7.317  -5.690  -8.358
   28    H1*    C   3           H1*        C   3  -6.056  -7.725  -5.666
   29   1H4     C   3          H41         C   3   0.038  -7.802  -3.127
   30   2H4     C   3          H42         C   3  -1.016  -8.884  -2.211
   31    H5     C   3           H5         C   3  -0.865  -6.553  -5.142
   32    H6     C   3           H6         C   3  -2.815  -6.151  -6.559
   33   1H2*    C   3          1H2*        C   3  -5.052  -5.654  -7.735
   34   2H2*    C   3          2H2*        C   3  -5.828  -5.117  -6.221
   35   1H5*    A   4          1H5*        A   4 -10.477  -7.728  -5.326
   36   2H5*    A   4          2H5*        A   4 -11.589  -6.356  -5.464
   37    H4*    A   4           H4*        A   4 -12.164  -7.811  -3.563
   38    H3*    A   4           H3*        A   4 -12.258  -5.139  -3.357
   39    H1*    A   4           H1*        A   4 -10.267  -7.009  -0.618
   40    H8     A   4           H8         A   4  -8.087  -5.748  -3.550
   41   1H6     A   4          H61         A   4  -3.079  -7.581  -0.375
   42   2H6     A   4          H62         A   4  -3.653  -6.809  -1.846
   43    H2     A   4           H2         A   4  -6.849  -8.645   2.003
   44   1H2*    A   4          1H2*        A   4  -9.942  -5.001  -2.876
   45   2H2*    A   4          2H2*        A   4 -10.665  -4.681  -1.256
   46   1H5*    A   5          1H5*        A   5 -12.280  -6.697   1.123
   47   2H5*    A   5          2H5*        A   5 -13.282  -5.589   2.076
   48    H4*    A   5           H4*        A   5 -11.202  -5.997   3.194
   49    H3*    A   5           H3*        A   5 -11.884  -3.222   2.423
   50    H1*    A   5           H1*        A   5  -8.776  -5.120   3.383
   51    H8     A   5           H8         A   5  -8.242  -3.825  -0.333
   52   1H6     A   5          H61         A   5  -2.226  -4.889   0.661
   53   2H6     A   5          H62         A   5  -3.419  -4.312  -0.493
   54    H2     A   5           H2         A   5  -4.549  -5.881   4.480
   55   1H2*    A   5          1H2*        A   5  -9.824  -3.000   1.540
   56   2H2*    A   5          2H2*        A   5  -9.403  -2.725   3.302
   57   1H5*    A   6          1H5*        A   6 -10.087  -3.791   6.774
   58   2H5*    A   6          2H5*        A   6 -10.594  -2.471   7.844
   59    H4*    A   6           H4*        A   6  -8.192  -2.957   7.972
   60    H3*    A   6           H3*        A   6  -9.165  -0.268   7.489
   61    H1*    A   6           H1*        A   6  -5.887  -2.212   6.666
   62    H8     A   6           H8         A   6  -7.709  -1.192   3.299
   63   1H6     A   6          H61         A   6  -2.188  -2.024   0.657
   64   2H6     A   6          H62         A   6  -3.861  -1.552   0.388
   65    H2     A   6           H2         A   6  -1.759  -2.714   5.154
   66   1H2*    A   6          1H2*        A   6  -7.886  -0.194   5.542
   67   2H2*    A   6          2H2*        A   6  -6.573   0.275   6.703
   68   1H5*    C   7          1H5*        C   7  -5.077  -1.790   9.200
   69   2H5*    C   7          2H5*        C   7  -4.771  -0.871  10.682
   70    H4*    C   7           H4*        C   7  -2.673  -1.625   9.647
   71    H3*    C   7           H3*        C   7  -2.973   0.837  10.684
   72    H1*    C   7           H1*        C   7  -1.334   0.422   7.418
   73   1H4     C   7          H41         C   7  -5.038   2.163   2.040
   74   2H4     C   7          H42         C   7  -3.485   1.544   1.482
   75    H5     C   7           H5         C   7  -5.602   2.180   4.513
   76    H6     C   7           H6         C   7  -4.823   1.652   6.749
   77   1H2*    C   7          1H2*        C   7  -3.852   1.651   8.563
   78   2H2*    C   7          2H2*        C   7  -2.200   2.373   8.587
   79   1H5*    A   8          1H5*        A   8   0.526   4.034  10.133
   80   2H5*    A   8          2H5*        A   8  -0.258   4.195   8.554
   81    H4*    A   8           H4*        A   8   2.608   3.284   9.034
   82    H3*    A   8           H3*        A   8   1.853   5.870   9.193
   83    H1*    A   8           H1*        A   8   3.016   4.476   5.799
   84    H8     A   8           H8         A   8  -0.864   4.255   6.215
   85   1H6     A   8          H61         A   8  -1.333   3.602   0.092
   86   2H6     A   8          H62         A   8  -2.187   3.682   1.623
   87    H2     A   8           H2         A   8   3.122   4.009   1.205
   88   1H2*    A   8          1H2*        A   8   0.586   5.702   7.175
   89   2H2*    A   8          2H2*        A   8   2.035   6.606   6.604
   90   1H5*  PYP   9          1H5*      PYP   9   5.402   4.927   6.481
   91   2H5*  PYP   9          2H5*      PYP   9   6.784   5.931   6.948
   92    H4*  PYP   9           H4*      PYP   9   6.888   5.207   4.599
   93    H1*  PYP   9           H1*      PYP   9   5.395   6.808   2.180
   94    H1   PYP   9           H1       PYP   9   3.432   8.046   5.203
   95    H2   PYP   9           H2       PYP   9   0.946   8.034   5.264
   96    H3   PYP   9           H3       PYP   9  -1.191   7.788   4.161
   97    H4   PYP   9           H4       PYP   9  -2.529   7.391   2.077
   98    H5   PYP   9           H5       PYP   9  -2.624   6.955  -0.264
   99    H6   PYP   9           H6       PYP   9  -1.513   6.579  -2.515
  100    H7   PYP   9           H7       PYP   9   1.043   6.591  -2.622
  101    H8   PYP   9           H8       PYP   9   3.211   6.822  -1.528
  102    H9   PYP   9           H9       PYP   9   4.565   7.217   0.498
  103   2H2*  PYP   9          2H2*      PYP   9   6.211   8.978   3.275
  104   1H2*  PYP   9          1H2*      PYP   9   5.306   8.516   4.758
  105    H3*  PYP   9           H3*      PYP   9   7.441   7.752   5.433
  106   1H5*    G  10          1H5*        G  10   8.068   7.552   0.747
  107   2H5*    G  10          2H5*        G  10   9.352   8.690   0.295
  108    H4*    G  10           H4*        G  10   7.398   8.961  -1.119
  109    H3*    G  10           H3*        G  10   8.643  11.130   0.126
  110    H1*    G  10           H1*        G  10   5.108  10.646  -0.829
  111    H8     G  10           H8         G  10   4.779  10.923   3.105
  112    H1     G  10           H1         G  10  -0.630  10.539  -0.222
  113   1H2     G  10          H21         G  10   1.462  10.166  -3.099
  114   2H2     G  10          H22         G  10  -0.190  10.286  -2.490
  115   1H2*    G  10          1H2*        G  10   6.727  11.408   1.602
  116   2H2*    G  10          2H2*        G  10   6.320  12.543   0.245
  117   1H5*    C  11          1H5*        C  11   7.200  10.964  -4.249
  118   2H5*    C  11          2H5*        C  11   8.009  12.179  -5.258
  119    H4*    C  11           H4*        C  11   5.880  11.378  -6.249
  120    H3*    C  11           H3*        C  11   6.667  13.932  -6.172
  121    H1*    C  11           H1*        C  11   3.083  12.913  -5.204
  122   1H4     C  11          H41         C  11   2.565  14.040   1.456
  123   2H4     C  11          H42         C  11   0.937  13.879   0.796
  124    H5     C  11           H5         C  11   4.569  13.994  -0.043
  125    H6     C  11           H6         C  11   5.392  13.630  -2.303
  126   1H2*    C  11          1H2*        C  11   5.524  14.518  -4.229
  127   2H2*    C  11          2H2*        C  11   4.230  15.064  -5.260
  128   1H5*    A  12          1H5*        A  12   3.734  13.052  -9.858
  129   2H5*    A  12          2H5*        A  12   3.939  14.179 -11.210
  130    H4*    A  12           H4*        A  12   1.588  13.410 -10.825
  131    H3*    A  12           H3*        A  12   2.155  15.922 -11.618
  132    H1*    A  12           H1*        A  12  -0.166  15.248  -8.437
  133    H8     A  12           H8         A  12   3.481  16.464  -7.443
  134   1H6     A  12          H61         A  12   1.157  16.743  -1.711
  135   2H6     A  12          H62         A  12   2.589  17.029  -2.695
  136    H2     A  12           H2         A  12  -2.095  15.254  -4.539
  137   1H2*    A  12          1H2*        A  12   2.428  16.670  -9.362
  138   2H2*    A  12          2H2*        A  12   0.772  17.301  -9.708
  139   1H5*    C  13          1H5*        C  13  -1.973  15.100  -9.765
  140   2H5*    C  13          2H5*        C  13  -3.238  15.708 -10.845
  141    H4*    C  13           H4*        C  13  -3.946  15.785  -8.506
  142    H3*    C  13           H3*        C  13  -4.313  17.894 -10.241
  143    H1*    C  13           H1*        C  13  -3.215  18.445  -6.760
  144   1H4     C  13          H41         C  13   3.263  20.582  -6.726
  145   2H4     C  13          H42         C  13   2.702  20.394  -5.064
  146    H5     C  13           H5         C  13   1.636  20.254  -8.644
  147    H6     C  13           H6         C  13  -0.494  19.449  -9.321
  148    H3T    C  13           H3T        C  13  -4.940  17.719  -7.435
  149   1H2*    C  13          1H2*        C  13  -2.335  18.843  -9.660
  150   2H2*    C  13          2H2*        C  13  -3.495  19.898  -8.764
  151   1H5*    G  14          1H5*        G  14   0.496  24.791   4.165
  152   2H5*    G  14          2H5*        G  14  -0.341  23.665   5.245
  153    H4*    G  14           H4*        G  14  -1.912  24.798   3.737
  154    H3*    G  14           H3*        G  14  -2.103  22.178   4.294
  155    H1*    G  14           H1*        G  14  -2.175  23.386   0.493
  156    H8     G  14           H8         G  14   1.511  23.817   1.022
  157    H1     G  14           H1         G  14   0.043  19.883  -3.769
  158   1H2     G  14          H21         G  14  -3.267  20.029  -2.432
  159   2H2     G  14          H22         G  14  -2.235  19.311  -3.682
  160   1H2*    G  14          1H2*        G  14  -0.616  21.617   2.483
  161   2H2*    G  14          2H2*        G  14  -2.190  21.191   1.727
  162    H5T    G  14           H5T        G  14   0.881  22.859   2.815
  163   1H5*    T  15          1H5*        T  15  -4.769  22.753   0.248
  164   2H5*    T  15          2H5*        T  15  -6.337  22.556   1.050
  165    H4*    T  15           H4*        T  15  -6.467  21.732  -1.217
  166    H3*    T  15           H3*        T  15  -7.395  20.304   0.901
  167   1H2*    T  15          1H2*        T  15  -5.407  19.060   1.061
  168   2H2*    T  15          2H2*        T  15  -6.464  17.870   0.214
  169    H1*    T  15           H1*        T  15  -5.591  18.688  -1.970
  170    H3     T  15           H3         T  15  -1.703  16.327  -2.317
  171   1H5M    T  15          H51         T  15  -0.016  17.934   1.671
  172   2H5M    T  15          H52         T  15  -0.753  19.540   1.680
  173   3H5M    T  15          H53         T  15  -1.518  18.204   2.577
  174    H6     T  15           H6         T  15  -3.384  19.362   0.992
  175   1H5*    G  16          1H5*        G  16  -7.943  17.838  -3.168
  176   2H5*    G  16          2H5*        G  16  -9.550  17.092  -3.122
  177    H4*    G  16           H4*        G  16  -7.917  15.607  -4.125
  178    H3*    G  16           H3*        G  16  -9.600  14.756  -2.026
  179    H1*    G  16           H1*        G  16  -5.982  13.628  -3.029
  180    H8     G  16           H8         G  16  -5.931  14.973   0.702
  181    H1     G  16           H1         G  16  -0.303  13.241  -1.725
  182   1H2     G  16          H21         G  16  -2.075  12.560  -4.739
  183   2H2     G  16          H22         G  16  -0.486  12.766  -4.001
  184   1H2*    G  16          1H2*        G  16  -7.682  14.483  -0.630
  185   2H2*    G  16          2H2*        G  16  -7.756  12.820  -1.358
  186   1H5*    C  17          1H5*        C  17  -7.069  12.841  -5.079
  187   2H5*    C  17          2H5*        C  17  -7.670  11.408  -5.935
  188    H4*    C  17           H4*        C  17  -5.204  11.625  -5.961
  189    H3*    C  17           H3*        C  17  -6.426   9.228  -5.616
  190    H1*    C  17           H1*        C  17  -3.427  10.430  -3.854
  191   1H4     C  17          H41         C  17  -3.846  10.559   2.890
  192   2H4     C  17          H42         C  17  -2.156  10.616   2.387
  193    H5     C  17           H5         C  17  -5.671  10.590   1.164
  194    H6     C  17           H6         C  17  -6.235  10.627  -1.154
  195   1H2*    C  17          1H2*        C  17  -6.365   9.420  -3.200
  196   2H2*    C  17          2H2*        C  17  -4.943   8.364  -3.496
  197   1H5*  3DR  18          1H5*      3DR  18  -2.382   9.292  -8.377
  198   2H5*  3DR  18          2H5*      3DR  18  -2.900   7.612  -8.612
  199   1H4*  3DR  18          1H4*      3DR  18  -0.721   8.041  -9.640
  200    H3*  3DR  18           H3*      3DR  18  -1.314   5.827  -8.041
  201   1H2*  3DR  18          1H2*      3DR  18  -0.262   6.837  -5.966
  202   2H2*  3DR  18          2H2*      3DR  18   1.017   5.766  -6.577
  203   1H1*  3DR  18          1H1*      3DR  18   1.952   7.547  -7.926
  204   2H1*  3DR  18          2H1*      3DR  18   1.586   8.323  -6.363
  205   1H5*    T  19          1H5*        T  19   2.896   5.755  -8.330
  206   2H5*    T  19          2H5*        T  19   3.662   4.316  -9.022
  207    H4*    T  19           H4*        T  19   4.774   5.130  -6.953
  208    H3*    T  19           H3*        T  19   4.272   2.483  -7.541
  209   1H2*    T  19          1H2*        T  19   2.335   2.486  -6.185
  210   2H2*    T  19          2H2*        T  19   3.519   1.734  -5.051
  211    H1*    T  19           H1*        T  19   3.981   4.051  -4.144
  212    H3     T  19           H3         T  19   0.913   3.764  -0.870
  213   1H5M    T  19          H51         T  19  -2.023   4.148  -5.227
  214   2H5M    T  19          H52         T  19  -1.785   2.392  -5.180
  215   3H5M    T  19          H53         T  19  -2.644   3.203  -3.861
  216    H6     T  19           H6         T  19   0.575   3.564  -5.653
  217   1H5*    G  20          1H5*        G  20   6.190   2.904  -3.192
  218   2H5*    G  20          2H5*        G  20   7.484   1.694  -3.185
  219    H4*    G  20           H4*        G  20   6.466   1.776  -1.027
  220    H3*    G  20           H3*        G  20   6.680  -0.649  -2.411
  221    H1*    G  20           H1*        G  20   4.258   0.416   0.117
  222    H8     G  20           H8         G  20   1.789   0.611  -3.035
  223    H1     G  20           H1         G  20  -0.903   0.604   2.732
  224   1H2     G  20          H21         G  20   2.414   0.269   4.015
  225   2H2     G  20          H22         G  20   0.699   0.428   4.415
  226   1H2*    G  20          1H2*        G  20   4.268  -0.749  -2.654
  227   2H2*    G  20          2H2*        G  20   4.578  -1.702  -1.126
  228   1H5*    T  21          1H5*        T  21   6.762  -0.403   2.518
  229   2H5*    T  21          2H5*        T  21   7.861  -1.730   2.940
  230    H4*    T  21           H4*        T  21   6.308  -1.202   4.774
  231    H3*    T  21           H3*        T  21   6.873  -3.769   3.989
  232   1H2*    T  21          1H2*        T  21   4.923  -3.847   2.642
  233   2H2*    T  21          2H2*        T  21   4.332  -4.719   4.108
  234    H1*    T  21           H1*        T  21   3.366  -2.538   4.943
  235    H3     T  21           H3         T  21  -0.629  -2.544   2.900
  236   1H5M    T  21          H51         T  21   1.141  -3.123  -1.305
  237   2H5M    T  21          H52         T  21   2.519  -2.026  -1.168
  238   3H5M    T  21          H53         T  21   2.753  -3.778  -0.949
  239    H6     T  21           H6         T  21   3.853  -2.812   1.223
  240   1H5*    T  22          1H5*        T  22   3.787  -3.696   7.919
  241   2H5*    T  22          2H5*        T  22   4.441  -5.020   8.897
  242    H4*    T  22           H4*        T  22   2.028  -4.944   9.067
  243    H3*    T  22           H3*        T  22   3.385  -7.305   8.466
  244   1H2*    T  22          1H2*        T  22   2.574  -7.197   6.236
  245   2H2*    T  22          2H2*        T  22   1.309  -8.262   6.935
  246    H1*    T  22           H1*        T  22  -0.134  -6.097   7.268
  247    H3     T  22           H3         T  22  -2.131  -5.448   3.306
  248   1H5M    T  22          H51         T  22   3.001  -5.391   2.120
  249   2H5M    T  22          H52         T  22   2.630  -7.113   1.949
  250   3H5M    T  22          H53         T  22   1.826  -5.920   0.899
  251    H6     T  22           H6         T  22   2.439  -6.290   4.490
  252   1H5*    T  23          1H5*        T  23  -1.320  -7.634   9.235
  253   2H5*    T  23          2H5*        T  23  -1.582  -9.156  10.103
  254    H4*    T  23           H4*        T  23  -3.356  -8.786   8.592
  255    H3*    T  23           H3*        T  23  -1.612 -11.089   7.950
  256   1H2*    T  23          1H2*        T  23  -1.756 -10.838   5.963
  257   2H2*    T  23          2H2*        T  23  -3.466 -11.414   6.030
  258    H1*    T  23           H1*        T  23  -4.230  -9.093   6.194
  259    H3     T  23           H3         T  23  -3.992  -8.077   1.762
  260   1H5M    T  23          H51         T  23   0.516 -10.408   2.838
  261   2H5M    T  23          H52         T  23   0.637  -9.090   1.639
  262   3H5M    T  23          H53         T  23   1.013  -8.809   3.385
  263    H6     T  23           H6         T  23  -0.716  -9.547   4.919
  264   1H5*    G  24          1H5*        G  24  -6.168 -11.087   6.817
  265   2H5*    G  24          2H5*        G  24  -6.869 -12.653   7.251
  266    H4*    G  24           H4*        G  24  -7.615 -12.073   5.058
  267    H3*    G  24           H3*        G  24  -6.305 -14.500   5.568
  268    H1*    G  24           H1*        G  24  -6.524 -12.500   2.438
  269    H8     G  24           H8         G  24  -2.734 -12.548   3.383
  270    H1     G  24           H1         G  24  -3.961  -9.878  -2.265
  271   1H2     G  24          H21         G  24  -7.406 -10.388  -1.556
  272   2H2     G  24          H22         G  24  -6.199  -9.807  -2.702
  273   1H2*    G  24          1H2*        G  24  -4.456 -13.773   4.240
  274   2H2*    G  24          2H2*        G  24  -5.444 -14.688   3.016
  275   1H5*    T  25          1H5*        T  25 -10.071 -14.172   3.042
  276   2H5*    T  25          2H5*        T  25 -11.030 -15.623   2.698
  277    H4*    T  25           H4*        T  25 -11.185 -13.872   0.929
  278    H3*    T  25           H3*        T  25 -10.935 -16.547   0.405
  279   1H2*    T  25          1H2*        T  25  -8.558 -16.343   0.086
  280   2H2*    T  25          2H2*        T  25  -9.135 -16.302  -1.638
  281    H1*    T  25           H1*        T  25  -9.249 -13.814  -1.457
  282    H3     T  25           H3         T  25  -5.083 -12.929  -2.928
  283   1H5M    T  25          H51         T  25  -4.332 -16.516   0.886
  284   2H5M    T  25          H52         T  25  -3.021 -15.458   0.331
  285   3H5M    T  25          H53         T  25  -4.011 -14.966   1.709
  286    H6     T  25           H6         T  25  -6.678 -15.442   0.841
  287   1H5*    G  26          1H5*        G  26 -11.100 -13.776  -4.004
  288   2H5*    G  26          2H5*        G  26 -12.353 -14.836  -4.667
  289    H4*    G  26           H4*        G  26 -10.960 -14.061  -6.470
  290    H3*    G  26           H3*        G  26 -11.602 -16.691  -6.240
  291    H1*    G  26           H1*        G  26  -8.289 -15.608  -7.297
  292    H8     G  26           H8         G  26  -7.405 -17.170  -3.899
  293    H1     G  26           H1         G  26  -2.653 -13.911  -6.623
  294   1H2     G  26          H21         G  26  -5.058 -12.827  -9.005
  295   2H2     G  26          H22         G  26  -3.360 -12.847  -8.562
  296    H3T    G  26           H3T        G  26  -9.783 -15.591  -8.127
  297   1H2*    G  26          1H2*        G  26  -9.520 -17.047  -4.918
  298   2H2*    G  26          2H2*        G  26  -9.159 -17.786  -6.523
  Start of MODEL    3
    1   1H5*    C   1          1H5*        C   1   5.228 -15.958  -8.351
    2   2H5*    C   1          2H5*        C   1   5.485 -14.673  -9.548
    3    H4*    C   1           H4*        C   1   3.484 -16.008 -10.083
    4    H3*    C   1           H3*        C   1   3.551 -13.315 -10.249
    5    H1*    C   1           H1*        C   1   0.628 -15.104  -8.809
    6   1H4     C   1          H41         C   1   0.249 -14.695  -2.043
    7   2H4     C   1          H42         C   1  -1.379 -15.037  -2.587
    8    H5     C   1           H5         C   1   2.152 -14.448  -3.583
    9    H6     C   1           H6         C   1   2.912 -14.421  -5.849
   10   1H2*    C   1          1H2*        C   1   2.749 -13.060  -7.987
   11   2H2*    C   1          2H2*        C   1   1.271 -12.740  -8.968
   12    H5T    C   1           H5T        C   1   4.580 -13.211  -8.079
   13   1H5*    A   2          1H5*        A   2  -1.231 -14.406 -11.354
   14   2H5*    A   2          2H5*        A   2  -1.473 -13.114 -12.541
   15    H4*    A   2           H4*        A   2  -3.386 -13.245 -11.157
   16    H3*    A   2           H3*        A   2  -1.914 -10.799 -11.300
   17    H1*    A   2           H1*        A   2  -4.353 -12.351  -8.629
   18    H8     A   2           H8         A   2  -0.794 -11.913  -7.027
   19   1H6     A   2          H61         A   2  -3.529 -13.205  -1.711
   20   2H6     A   2          H62         A   2  -2.012 -12.880  -2.534
   21    H2     A   2           H2         A   2  -6.676 -13.473  -5.041
   22   1H2*    A   2          1H2*        A   2  -1.724 -10.843  -8.905
   23   2H2*    A   2          2H2*        A   2  -3.348 -10.061  -8.997
   24   1H5*    C   3          1H5*        C   3  -6.167 -11.536 -10.031
   25   2H5*    C   3          2H5*        C   3  -7.394 -10.377 -10.569
   26    H4*    C   3           H4*        C   3  -7.808 -11.155  -8.268
   27    H3*    C   3           H3*        C   3  -8.067  -8.561  -9.012
   28    H1*    C   3           H1*        C   3  -6.609  -9.683  -5.932
   29   1H4     C   3          H41         C   3  -0.473  -8.618  -3.710
   30   2H4     C   3          H42         C   3  -1.419  -9.487  -2.498
   31    H5     C   3           H5         C   3  -1.508  -8.043  -5.954
   32    H6     C   3           H6         C   3  -3.491  -8.190  -7.352
   33   1H2*    C   3          1H2*        C   3  -5.798  -8.134  -8.484
   34   2H2*    C   3          2H2*        C   3  -6.598  -7.366  -7.068
   35   1H5*    A   4          1H5*        A   4 -10.778 -10.095  -5.168
   36   2H5*    A   4          2H5*        A   4 -11.991  -8.902  -5.669
   37    H4*    A   4           H4*        A   4 -12.442  -9.790  -3.419
   38    H3*    A   4           H3*        A   4 -12.736  -7.178  -4.002
   39    H1*    A   4           H1*        A   4 -10.639  -8.038  -0.869
   40    H8     A   4           H8         A   4  -8.518  -7.365  -4.056
   41   1H6     A   4          H61         A   4  -3.442  -8.034  -0.555
   42   2H6     A   4          H62         A   4  -4.042  -7.752  -2.181
   43    H2     A   4           H2         A   4  -7.148  -8.831   2.017
   44   1H2*    A   4          1H2*        A   4 -10.468  -6.708  -3.591
   45   2H2*    A   4          2H2*        A   4 -11.262  -6.039  -2.108
   46   1H5*    A   5          1H5*        A   5 -13.080  -7.340   0.755
   47   2H5*    A   5          2H5*        A   5 -14.194  -6.061   1.262
   48    H4*    A   5           H4*        A   5 -12.175  -6.021   2.577
   49    H3*    A   5           H3*        A   5 -12.928  -3.571   1.096
   50    H1*    A   5           H1*        A   5  -9.729  -4.939   2.521
   51    H8     A   5           H8         A   5  -9.158  -4.455  -1.395
   52   1H6     A   5          H61         A   5  -3.176  -5.276  -0.187
   53   2H6     A   5          H62         A   5  -4.386  -4.960  -1.422
   54    H2     A   5           H2         A   5  -5.520  -5.717   3.734
   55   1H2*    A   5          1H2*        A   5 -10.916  -3.627   0.084
   56   2H2*    A   5          2H2*        A   5 -10.556  -2.733   1.639
   57   1H5*    A   6          1H5*        A   6 -11.062  -3.167   5.425
   58   2H5*    A   6          2H5*        A   6 -11.567  -1.652   6.196
   59    H4*    A   6           H4*        A   6  -9.209  -2.216   6.601
   60    H3*    A   6           H3*        A   6 -10.055   0.361   5.860
   61    H1*    A   6           H1*        A   6  -6.761  -1.535   5.025
   62    H8     A   6           H8         A   6  -8.798  -1.300   1.629
   63   1H6     A   6          H61         A   6  -3.242  -2.330  -0.964
   64   2H6     A   6          H62         A   6  -4.944  -2.053  -1.325
   65    H2     A   6           H2         A   6  -2.742  -2.173   3.537
   66   1H2*    A   6          1H2*        A   6  -9.015   0.079   3.720
   67   2H2*    A   6          2H2*        A   6  -7.647   0.840   4.650
   68   1H5*    C   7          1H5*        C   7  -5.548  -0.660   7.717
   69   2H5*    C   7          2H5*        C   7  -5.483   0.538   9.023
   70    H4*    C   7           H4*        C   7  -3.229  -0.002   8.171
   71    H3*    C   7           H3*        C   7  -3.977   2.496   8.786
   72    H1*    C   7           H1*        C   7  -2.221   1.878   5.641
   73   1H4     C   7          H41         C   7  -5.894   2.278   0.002
   74   2H4     C   7          H42         C   7  -4.212   1.958  -0.431
   75    H5     C   7           H5         C   7  -6.567   2.497   2.430
   76    H6     C   7           H6         C   7  -5.828   2.353   4.739
   77   1H2*    C   7          1H2*        C   7  -4.959   2.770   6.568
   78   2H2*    C   7          2H2*        C   7  -3.475   3.790   6.450
   79   1H5*    A   8          1H5*        A   8   0.978   1.816   8.443
   80   2H5*    A   8          2H5*        A   8   1.359   3.146   9.550
   81    H4*    A   8           H4*        A   8   3.314   2.561   8.214
   82    H3*    A   8           H3*        A   8   2.443   5.171   8.538
   83    H1*    A   8           H1*        A   8   4.132   3.748   5.681
   84    H8     A   8           H8         A   8   0.683   4.593   4.091
   85   1H6     A   8          H61         A   8   3.352   3.021  -1.318
   86   2H6     A   8          H62         A   8   1.982   3.864  -0.608
   87    H2     A   8           H2         A   8   6.298   2.288   2.066
   88   1H2*    A   8          1H2*        A   8   1.488   5.092   6.282
   89   2H2*    A   8          2H2*        A   8   3.058   5.969   6.040
   90   1H5*  PYP   9          1H5*      PYP   9   6.048   4.312   5.773
   91   2H5*  PYP   9          2H5*      PYP   9   7.444   5.190   6.407
   92    H4*  PYP   9           H4*      PYP   9   7.559   4.813   3.980
   93    H1*  PYP   9           H1*      PYP   9   6.189   6.871   1.813
   94    H1   PYP   9           H1       PYP   9   4.235   7.683   4.982
   95    H2   PYP   9           H2       PYP   9   1.769   7.510   5.035
   96    H3   PYP   9           H3       PYP   9  -0.371   7.325   3.890
   97    H4   PYP   9           H4       PYP   9  -1.691   7.189   1.756
   98    H5   PYP   9           H5       PYP   9  -1.754   7.098  -0.639
   99    H6   PYP   9           H6       PYP   9  -0.608   7.153  -2.905
  100    H7   PYP   9           H7       PYP   9   1.905   7.315  -2.994
  101    H8   PYP   9           H8       PYP   9   4.074   7.502  -1.851
  102    H9   PYP   9           H9       PYP   9   5.401   7.655   0.227
  103   2H2*  PYP   9          2H2*      PYP   9   7.073   8.788   3.273
  104   1H2*  PYP   9          1H2*      PYP   9   6.131   8.118   4.646
  105    H3*  PYP   9           H3*      PYP   9   8.237   7.160   5.184
  106   1H5*    G  10          1H5*        G  10   8.744   7.685   0.511
  107   2H5*    G  10          2H5*        G  10  10.067   8.828   0.218
  108    H4*    G  10           H4*        G  10   8.129   9.410  -1.101
  109    H3*    G  10           H3*        G  10   9.410  11.309   0.496
  110    H1*    G  10           H1*        G  10   5.885  11.049  -0.576
  111    H8     G  10           H8         G  10   5.417  10.764   3.357
  112    H1     G  10           H1         G  10   0.119  10.819  -0.162
  113   1H2     G  10          H21         G  10   2.256  10.887  -3.016
  114   2H2     G  10          H22         G  10   0.599  10.825  -2.418
  115   1H2*    G  10          1H2*        G  10   7.475  11.361   1.970
  116   2H2*    G  10          2H2*        G  10   7.107  12.729   0.827
  117   1H5*    C  11          1H5*        C  11   8.003  12.015  -3.871
  118   2H5*    C  11          2H5*        C  11   8.670  13.432  -4.705
  119    H4*    C  11           H4*        C  11   6.445  12.770  -5.559
  120    H3*    C  11           H3*        C  11   7.217  15.338  -4.978
  121    H1*    C  11           H1*        C  11   3.759  13.875  -4.321
  122   1H4     C  11          H41         C  11   2.842  14.150   2.403
  123   2H4     C  11          H42         C  11   1.274  13.997   1.608
  124    H5     C  11           H5         C  11   4.954  14.357   1.005
  125    H6     C  11           H6         C  11   5.881  14.326  -1.246
  126   1H2*    C  11          1H2*        C  11   5.983  15.536  -3.017
  127   2H2*    C  11          2H2*        C  11   4.668  16.101  -4.015
  128   1H5*    A  12          1H5*        A  12   4.164  14.755  -8.673
  129   2H5*    A  12          2H5*        A  12   4.606  15.960  -9.895
  130    H4*    A  12           H4*        A  12   2.206  15.370  -9.945
  131    H3*    A  12           H3*        A  12   3.011  17.908 -10.267
  132    H1*    A  12           H1*        A  12   0.252  17.063  -7.495
  133    H8     A  12           H8         A  12   3.848  17.756  -5.981
  134   1H6     A  12          H61         A  12   1.150  16.796  -0.502
  135   2H6     A  12          H62         A  12   2.654  17.165  -1.338
  136    H2     A  12           H2         A  12  -1.948  16.096  -3.817
  137   1H2*    A  12          1H2*        A  12   3.033  18.321  -7.907
  138   2H2*    A  12          2H2*        A  12   1.470  19.118  -8.357
  139   1H5*    C  13          1H5*        C  13  -1.509  17.258  -9.358
  140   2H5*    C  13          2H5*        C  13  -2.460  18.150 -10.561
  141    H4*    C  13           H4*        C  13  -3.646  17.892  -8.417
  142    H3*    C  13           H3*        C  13  -3.648  20.247  -9.808
  143    H1*    C  13           H1*        C  13  -3.038  20.248  -6.139
  144   1H4     C  13          H41         C  13   3.539  21.663  -4.989
  145   2H4     C  13          H42         C  13   2.734  21.331  -3.455
  146    H5     C  13           H5         C  13   2.152  21.801  -7.113
  147    H6     C  13           H6         C  13   0.083  21.319  -8.152
  148    H3T    C  13           H3T        C  13  -5.336  19.364  -8.280
  149   1H2*    C  13          1H2*        C  13  -1.702  20.925  -8.819
  150   2H2*    C  13          2H2*        C  13  -2.903  21.959  -7.955
  151   1H5*    G  14          1H5*        G  14  -0.090  24.367   6.036
  152   2H5*    G  14          2H5*        G  14  -0.871  23.050   6.931
  153    H4*    G  14           H4*        G  14  -2.495  24.371   5.637
  154    H3*    G  14           H3*        G  14  -2.621  21.711   5.809
  155    H1*    G  14           H1*        G  14  -2.700  23.401   2.193
  156    H8     G  14           H8         G  14   0.970  23.877   2.886
  157    H1     G  14           H1         G  14  -0.216  20.684  -2.497
  158   1H2     G  14          H21         G  14  -3.559  20.446  -1.236
  159   2H2     G  14          H22         G  14  -2.494  20.089  -2.612
  160   1H2*    G  14          1H2*        G  14  -1.112  21.431   3.964
  161   2H2*    G  14          2H2*        G  14  -2.661  21.066   3.133
  162    H5T    G  14           H5T        G  14   0.363  22.705   4.397
  163   1H5*    T  15          1H5*        T  15  -5.221  22.650   1.854
  164   2H5*    T  15          2H5*        T  15  -6.803  22.203   2.512
  165    H4*    T  15           H4*        T  15  -6.696  21.711   0.130
  166    H3*    T  15           H3*        T  15  -7.675  19.945   1.952
  167   1H2*    T  15          1H2*        T  15  -5.612  18.837   2.140
  168   2H2*    T  15          2H2*        T  15  -6.490  17.699   1.051
  169    H1*    T  15           H1*        T  15  -5.521  18.852  -0.913
  170    H3     T  15           H3         T  15  -1.464  16.827  -1.229
  171   1H5M    T  15          H51         T  15  -1.880  18.055   3.892
  172   2H5M    T  15          H52         T  15  -0.279  17.871   3.135
  173   3H5M    T  15          H53         T  15  -1.030  19.470   3.232
  174    H6     T  15           H6         T  15  -3.627  19.247   2.303
  175   1H5*    G  16          1H5*        G  16  -7.623  17.924  -2.487
  176   2H5*    G  16          2H5*        G  16  -9.202  17.130  -2.615
  177    H4*    G  16           H4*        G  16  -7.498  15.799  -3.680
  178    H3*    G  16           H3*        G  16  -9.180  14.688  -1.702
  179    H1*    G  16           H1*        G  16  -5.498  13.801  -2.727
  180    H8     G  16           H8         G  16  -5.636  14.741   1.126
  181    H1     G  16           H1         G  16   0.177  13.643  -1.208
  182   1H2     G  16          H21         G  16  -1.372  13.245  -4.386
  183   2H2     G  16          H22         G  16   0.144  13.431  -3.500
  184   1H2*    G  16          1H2*        G  16  -7.289  14.310  -0.306
  185   2H2*    G  16          2H2*        G  16  -7.257  12.752  -1.247
  186   1H5*    C  17          1H5*        C  17  -6.511  13.226  -4.820
  187   2H5*    C  17          2H5*        C  17  -7.010  11.865  -5.845
  188    H4*    C  17           H4*        C  17  -4.572  12.187  -5.779
  189    H3*    C  17           H3*        C  17  -5.727   9.716  -5.681
  190    H1*    C  17           H1*        C  17  -2.732  10.886  -3.852
  191   1H4     C  17          H41         C  17  -3.090  10.291   2.893
  192   2H4     C  17          H42         C  17  -1.410  10.494   2.400
  193    H5     C  17           H5         C  17  -4.924  10.382   1.179
  194    H6     C  17           H6         C  17  -5.503  10.586  -1.127
  195   1H2*    C  17          1H2*        C  17  -5.601   9.645  -3.273
  196   2H2*    C  17          2H2*        C  17  -4.155   8.692  -3.737
  197   1H5*  3DR  18          1H5*      3DR  18  -1.420  10.870  -7.417
  198   2H5*  3DR  18          2H5*      3DR  18  -1.734   9.640  -8.656
  199   1H4*  3DR  18          1H4*      3DR  18   0.529  10.520  -8.836
  200    H3*  3DR  18           H3*      3DR  18  -0.135   7.805  -8.868
  201   1H2*  3DR  18          1H2*      3DR  18   0.473   7.476  -6.414
  202   2H2*  3DR  18          2H2*      3DR  18   1.907   6.880  -7.281
  203   1H1*  3DR  18          1H1*      3DR  18   2.914   9.071  -7.264
  204   2H1*  3DR  18          2H1*      3DR  18   2.272   8.871  -5.611
  205   1H5*    T  19          1H5*        T  19   4.193   7.625  -8.474
  206   2H5*    T  19          2H5*        T  19   4.966   6.382  -9.470
  207    H4*    T  19           H4*        T  19   5.570   6.137  -7.121
  208    H3*    T  19           H3*        T  19   4.711   4.019  -8.698
  209   1H2*    T  19          1H2*        T  19   2.600   4.019  -7.597
  210   2H2*    T  19          2H2*        T  19   3.447   2.724  -6.662
  211    H1*    T  19           H1*        T  19   4.189   4.507  -5.070
  212    H3     T  19           H3         T  19   0.983   4.381  -1.968
  213   1H5M    T  19          H51         T  19  -1.692   5.565  -6.328
  214   2H5M    T  19          H52         T  19  -1.668   3.790  -6.449
  215   3H5M    T  19          H53         T  19  -2.457   4.578  -5.070
  216    H6     T  19           H6         T  19   0.837   4.767  -6.750
  217   1H5*    G  20          1H5*        G  20   6.167   3.204  -4.306
  218   2H5*    G  20          2H5*        G  20   7.256   1.805  -4.358
  219    H4*    G  20           H4*        G  20   6.063   1.870  -2.268
  220    H3*    G  20           H3*        G  20   6.072  -0.444  -3.878
  221    H1*    G  20           H1*        G  20   3.671   0.778  -1.378
  222    H8     G  20           H8         G  20   1.413   1.333  -4.670
  223    H1     G  20           H1         G  20  -1.573   1.401   0.956
  224   1H2     G  20          H21         G  20   1.660   0.755   2.349
  225   2H2     G  20          H22         G  20  -0.034   1.115   2.728
  226   1H2*    G  20          1H2*        G  20   3.698  -0.267  -4.195
  227   2H2*    G  20          2H2*        G  20   3.824  -1.309  -2.697
  228   1H5*    T  21          1H5*        T  21   5.669   0.301   0.686
  229   2H5*    T  21          2H5*        T  21   6.774  -0.882   1.405
  230    H4*    T  21           H4*        T  21   5.302   0.093   3.098
  231    H3*    T  21           H3*        T  21   5.845  -2.556   2.931
  232   1H2*    T  21          1H2*        T  21   3.915  -2.932   1.594
  233   2H2*    T  21          2H2*        T  21   3.308  -3.512   3.191
  234    H1*    T  21           H1*        T  21   2.296  -1.224   3.563
  235    H3     T  21           H3         T  21  -1.606  -2.109   1.432
  236   1H5M    T  21          H51         T  21   1.714  -1.575  -2.517
  237   2H5M    T  21          H52         T  21   2.031  -3.293  -2.160
  238   3H5M    T  21          H53         T  21   0.406  -2.762  -2.645
  239    H6     T  21           H6         T  21   2.947  -1.955  -0.053
  240   1H5*    T  22          1H5*        T  22   2.565  -1.946   6.588
  241   2H5*    T  22          2H5*        T  22   3.335  -2.967   7.815
  242    H4*    T  22           H4*        T  22   0.932  -3.171   7.969
  243    H3*    T  22           H3*        T  22   2.606  -5.416   7.714
  244   1H2*    T  22          1H2*        T  22   1.742  -5.809   5.554
  245   2H2*    T  22          2H2*        T  22   0.618  -6.865   6.480
  246    H1*    T  22           H1*        T  22  -1.052  -4.838   6.451
  247    H3     T  22           H3         T  22  -3.088  -5.311   2.474
  248   1H5M    T  22          H51         T  22   1.933  -4.390   1.178
  249   2H5M    T  22          H52         T  22   1.938  -6.154   1.270
  250   3H5M    T  22          H53         T  22   0.905  -5.326   0.081
  251    H6     T  22           H6         T  22   1.544  -5.034   3.690
  252   1H5*    T  23          1H5*        T  23  -1.925  -6.515   9.065
  253   2H5*    T  23          2H5*        T  23  -1.796  -7.978  10.055
  254    H4*    T  23           H4*        T  23  -3.652  -8.138   8.557
  255    H3*    T  23           H3*        T  23  -1.441 -10.067   8.129
  256   1H2*    T  23          1H2*        T  23  -1.596 -10.064   6.157
  257   2H2*    T  23          2H2*        T  23  -3.163 -10.961   6.291
  258    H1*    T  23           H1*        T  23  -4.391  -8.863   6.194
  259    H3     T  23           H3         T  23  -4.363  -8.310   1.682
  260   1H5M    T  23          H51         T  23   0.711  -7.991   3.150
  261   2H5M    T  23          H52         T  23   0.497  -9.731   2.967
  262   3H5M    T  23          H53         T  23   0.363  -8.697   1.525
  263    H6     T  23           H6         T  23  -0.853  -8.831   4.891
  264   1H5*    G  24          1H5*        G  24  -5.821 -10.831   7.140
  265   2H5*    G  24          2H5*        G  24  -6.369 -12.375   7.811
  266    H4*    G  24           H4*        G  24  -7.415 -12.012   5.677
  267    H3*    G  24           H3*        G  24  -6.079 -14.377   6.273
  268    H1*    G  24           H1*        G  24  -6.533 -12.762   2.941
  269    H8     G  24           H8         G  24  -2.719 -12.375   3.723
  270    H1     G  24           H1         G  24  -4.335 -10.628  -2.168
  271   1H2     G  24          H21         G  24  -7.698 -11.396  -1.267
  272   2H2     G  24          H22         G  24  -6.585 -10.910  -2.545
  273   1H2*    G  24          1H2*        G  24  -4.313 -13.774   4.739
  274   2H2*    G  24          2H2*        G  24  -5.387 -14.828   3.715
  275   1H5*    T  25          1H5*        T  25 -10.020 -14.230   3.927
  276   2H5*    T  25          2H5*        T  25 -11.000 -15.706   3.852
  277    H4*    T  25           H4*        T  25 -11.271 -14.208   1.875
  278    H3*    T  25           H3*        T  25 -11.181 -16.917   1.733
  279   1H2*    T  25          1H2*        T  25  -8.769 -16.887   1.374
  280   2H2*    T  25          2H2*        T  25  -9.386 -17.146  -0.317
  281    H1*    T  25           H1*        T  25  -9.407 -14.710  -0.640
  282    H3     T  25           H3         T  25  -5.359 -14.210  -2.363
  283   1H5M    T  25          H51         T  25  -4.000 -15.366   2.474
  284   2H5M    T  25          H52         T  25  -4.528 -17.026   2.070
  285   3H5M    T  25          H53         T  25  -3.204 -16.252   1.177
  286    H6     T  25           H6         T  25  -6.810 -15.930   1.874
  287   1H5*    G  26          1H5*        G  26 -11.046 -15.279  -3.409
  288   2H5*    G  26          2H5*        G  26 -12.249 -16.539  -3.728
  289    H4*    G  26           H4*        G  26 -10.686 -16.546  -5.530
  290    H3*    G  26           H3*        G  26 -11.359 -18.856  -4.256
  291    H1*    G  26           H1*        G  26  -8.018 -18.180  -5.467
  292    H8     G  26           H8         G  26  -7.221 -18.531  -1.776
  293    H1     G  26           H1         G  26  -2.504 -15.825  -5.096
  294   1H2     G  26          H21         G  26  -4.813 -15.579  -7.774
  295   2H2     G  26          H22         G  26  -3.155 -15.330  -7.250
  296    H3T    G  26           H3T        G  26 -10.293 -19.914  -5.949
  297   1H2*    G  26          1H2*        G  26  -9.366 -18.552  -2.771
  298   2H2*    G  26          2H2*        G  26  -8.880 -19.880  -3.898
  Start of MODEL    4
    1   1H5*    C   1          1H5*        C   1   3.783 -16.167  -9.920
    2   2H5*    C   1          2H5*        C   1   4.398 -14.835 -10.910
    3    H4*    C   1           H4*        C   1   1.988 -15.164 -11.239
    4    H3*    C   1           H3*        C   1   3.124 -12.713 -10.864
    5    H1*    C   1           H1*        C   1  -0.151 -13.705  -9.453
    6   1H4     C   1          H41         C   1  -0.274 -14.571  -2.738
    7   2H4     C   1          H42         C   1  -1.938 -14.614  -3.281
    8    H5     C   1           H5         C   1   1.620 -14.296  -4.297
    9    H6     C   1           H6         C   1   2.337 -13.994  -6.530
   10   1H2*    C   1          1H2*        C   1   2.609 -12.629  -8.627
   11   2H2*    C   1          2H2*        C   1   1.205 -11.683  -9.231
   12    H5T    C   1           H5T        C   1   4.275 -13.519  -9.023
   13   1H5*    A   2          1H5*        A   2  -1.621 -12.260 -12.007
   14   2H5*    A   2          2H5*        A   2  -1.714 -10.704 -12.845
   15    H4*    A   2           H4*        A   2  -3.588 -10.976 -11.389
   16    H3*    A   2           H3*        A   2  -1.800  -8.719 -11.067
   17    H1*    A   2           H1*        A   2  -4.374 -10.597  -8.749
   18    H8     A   2           H8         A   2  -0.739 -10.622  -7.261
   19   1H6     A   2          H61         A   2  -3.296 -12.853  -2.138
   20   2H6     A   2          H62         A   2  -1.828 -12.272  -2.905
   21    H2     A   2           H2         A   2  -6.584 -12.371  -5.298
   22   1H2*    A   2          1H2*        A   2  -1.692  -9.172  -8.758
   23   2H2*    A   2          2H2*        A   2  -3.282  -8.326  -8.704
   24   1H5*    C   3          1H5*        C   3  -6.003  -9.378 -10.027
   25   2H5*    C   3          2H5*        C   3  -7.196  -8.094 -10.307
   26    H4*    C   3           H4*        C   3  -7.673  -9.349  -8.244
   27    H3*    C   3           H3*        C   3  -7.825  -6.653  -8.421
   28    H1*    C   3           H1*        C   3  -6.480  -8.508  -5.662
   29   1H4     C   3          H41         C   3  -0.395  -8.117  -3.076
   30   2H4     C   3          H42         C   3  -1.398  -9.156  -2.068
   31    H5     C   3           H5         C   3  -1.350  -7.053  -5.168
   32    H6     C   3           H6         C   3  -3.313  -6.850  -6.618
   33   1H2*    C   3          1H2*        C   3  -5.571  -6.448  -7.783
   34   2H2*    C   3          2H2*        C   3  -6.366  -5.926  -6.275
   35   1H5*    A   4          1H5*        A   4 -11.051  -8.655  -4.798
   36   2H5*    A   4          2H5*        A   4 -12.059  -7.297  -5.326
   37    H4*    A   4           H4*        A   4 -12.761  -8.132  -3.137
   38    H3*    A   4           H3*        A   4 -12.664  -5.524  -3.644
   39    H1*    A   4           H1*        A   4 -10.832  -6.708  -0.446
   40    H8     A   4           H8         A   4  -8.582  -6.605  -3.576
   41   1H6     A   4          H61         A   4  -3.713  -7.811   0.075
   42   2H6     A   4          H62         A   4  -4.252  -7.782  -1.588
   43    H2     A   4           H2         A   4  -7.539  -7.777   2.607
   44   1H2*    A   4          1H2*        A   4 -10.317  -5.420  -3.152
   45   2H2*    A   4          2H2*        A   4 -11.015  -4.627  -1.696
   46   1H5*    A   5          1H5*        A   5 -12.868  -5.442   1.219
   47   2H5*    A   5          2H5*        A   5 -13.717  -3.922   1.549
   48    H4*    A   5           H4*        A   5 -11.737  -3.991   2.846
   49    H3*    A   5           H3*        A   5 -12.039  -1.774   0.969
   50    H1*    A   5           H1*        A   5  -9.112  -3.408   2.652
   51    H8     A   5           H8         A   5  -8.479  -3.727  -1.218
   52   1H6     A   5          H61         A   5  -2.687  -5.229   0.287
   53   2H6     A   5          H62         A   5  -3.855  -5.055  -1.014
   54    H2     A   5           H2         A   5  -5.103  -4.608   4.153
   55   1H2*    A   5          1H2*        A   5 -10.128  -2.508  -0.051
   56   2H2*    A   5          2H2*        A   5  -9.504  -1.318   1.162
   57   1H5*    A   6          1H5*        A   6 -10.351  -0.965   5.371
   58   2H5*    A   6          2H5*        A   6 -10.707   0.697   5.886
   59    H4*    A   6           H4*        A   6  -8.466  -0.024   6.560
   60    H3*    A   6           H3*        A   6  -8.983   2.417   5.256
   61    H1*    A   6           H1*        A   6  -5.867   0.076   5.086
   62    H8     A   6           H8         A   6  -7.673  -0.016   1.533
   63   1H6     A   6          H61         A   6  -2.347  -2.481  -0.439
   64   2H6     A   6          H62         A   6  -4.007  -2.093  -0.884
   65    H2     A   6           H2         A   6  -1.990  -1.676   4.036
   66   1H2*    A   6          1H2*        A   6  -7.803   1.674   3.330
   67   2H2*    A   6          2H2*        A   6  -6.435   2.440   4.255
   68   1H5*    C   7          1H5*        C   7  -5.124   1.522   7.926
   69   2H5*    C   7          2H5*        C   7  -4.784   2.979   8.879
   70    H4*    C   7           H4*        C   7  -2.736   1.693   8.406
   71    H3*    C   7           H3*        C   7  -2.847   4.378   8.305
   72    H1*    C   7           H1*        C   7  -1.179   2.535   5.576
   73   1H4     C   7          H41         C   7  -4.682   2.186  -0.204
   74   2H4     C   7          H42         C   7  -3.135   1.360  -0.403
   75    H5     C   7           H5         C   7  -5.175   3.398   1.982
   76    H6     C   7           H6         C   7  -4.476   3.752   4.275
   77   1H2*    C   7          1H2*        C   7  -3.611   4.301   6.011
   78   2H2*    C   7          2H2*        C   7  -1.902   4.850   5.820
   79   1H5*    A   8          1H5*        A   8   1.798   2.418   8.356
   80   2H5*    A   8          2H5*        A   8   2.464   3.754   9.320
   81    H4*    A   8           H4*        A   8   4.235   2.606   8.085
   82    H3*    A   8           H3*        A   8   4.115   5.261   8.302
   83    H1*    A   8           H1*        A   8   4.564   3.856   4.753
   84    H8     A   8           H8         A   8   0.769   4.228   5.668
   85   1H6     A   8          H61         A   8  -0.432   3.484  -0.389
   86   2H6     A   8          H62         A   8  -1.167   3.664   1.200
   87    H2     A   8           H2         A   8   4.071   3.233   0.275
   88   1H2*    A   8          1H2*        A   8   2.624   5.435   6.443
   89   2H2*    A   8          2H2*        A   8   4.159   6.032   5.714
   90   1H5*  PYP   9          1H5*      PYP   9   7.391   4.214   5.046
   91   2H5*  PYP   9          2H5*      PYP   9   8.885   4.948   5.656
   92    H4*  PYP   9           H4*      PYP   9   8.842   4.963   3.235
   93    H1*  PYP   9           H1*      PYP   9   7.397   7.065   1.357
   94    H1   PYP   9           H1       PYP   9   5.483   8.020   4.539
   95    H2   PYP   9           H2       PYP   9   3.059   7.727   4.732
   96    H3   PYP   9           H3       PYP   9   0.895   7.264   3.742
   97    H4   PYP   9           H4       PYP   9  -0.510   6.758   1.722
   98    H5   PYP   9           H5       PYP   9  -0.689   6.367  -0.646
   99    H6   PYP   9           H6       PYP   9   0.321   6.198  -2.935
  100    H7   PYP   9           H7       PYP   9   2.831   6.498  -3.201
  101    H8   PYP   9           H8       PYP   9   5.036   6.971  -2.216
  102    H9   PYP   9           H9       PYP   9   6.450   7.469  -0.257
  103   2H2*  PYP   9          2H2*      PYP   9   8.253   8.925   2.903
  104   1H2*  PYP   9          1H2*      PYP   9   7.362   8.151   4.259
  105    H3*  PYP   9           H3*      PYP   9   9.453   7.209   4.726
  106   1H5*    G  10          1H5*        G  10   9.895   7.868   0.144
  107   2H5*    G  10          2H5*        G  10  11.080   9.125  -0.256
  108    H4*    G  10           H4*        G  10   9.004   9.416  -1.476
  109    H3*    G  10           H3*        G  10  10.171  11.547  -0.018
  110    H1*    G  10           H1*        G  10   6.709  10.758  -1.047
  111    H8     G  10           H8         G  10   6.337  10.899   2.895
  112    H1     G  10           H1         G  10   0.965  10.328  -0.473
  113   1H2     G  10          H21         G  10   3.075  10.277  -3.358
  114   2H2     G  10          H22         G  10   1.419  10.160  -2.758
  115   1H2*    G  10          1H2*        G  10   8.223  11.623   1.421
  116   2H2*    G  10          2H2*        G  10   7.712  12.763   0.098
  117   1H5*    C  11          1H5*        C  11   8.230  11.536  -4.170
  118   2H5*    C  11          2H5*        C  11   8.906  12.816  -5.193
  119    H4*    C  11           H4*        C  11   6.774  11.941  -6.057
  120    H3*    C  11           H3*        C  11   7.362  14.618  -5.900
  121    H1*    C  11           H1*        C  11   3.948  13.150  -5.131
  122   1H4     C  11          H41         C  11   2.922  14.072   1.536
  123   2H4     C  11          H42         C  11   1.339  13.972   0.769
  124    H5     C  11           H5         C  11   5.019  14.110   0.168
  125    H6     C  11           H6         C  11   5.985  13.855  -2.045
  126   1H2*    C  11          1H2*        C  11   6.096  14.926  -3.905
  127   2H2*    C  11          2H2*        C  11   4.902  15.425  -5.143
  128   1H5*    A  12          1H5*        A  12   3.311  13.905  -8.666
  129   2H5*    A  12          2H5*        A  12   3.598  15.028 -10.010
  130    H4*    A  12           H4*        A  12   1.222  14.783  -9.475
  131    H3*    A  12           H3*        A  12   2.409  17.302  -9.839
  132    H1*    A  12           H1*        A  12  -0.469  16.251  -7.288
  133    H8     A  12           H8         A  12   2.903  17.225  -5.494
  134   1H6     A  12          H61         A  12  -0.425  17.146  -0.276
  135   2H6     A  12          H62         A  12   1.147  17.522  -0.971
  136    H2     A  12           H2         A  12  -3.162  16.089  -3.767
  137   1H2*    A  12          1H2*        A  12   2.215  17.735  -7.517
  138   2H2*    A  12          2H2*        A  12   0.649  18.455  -8.065
  139   1H5*    C  13          1H5*        C  13  -2.060  16.653  -9.141
  140   2H5*    C  13          2H5*        C  13  -3.007  17.534 -10.350
  141    H4*    C  13           H4*        C  13  -4.215  17.415  -8.232
  142    H3*    C  13           H3*        C  13  -3.842  19.788  -9.661
  143    H1*    C  13           H1*        C  13  -3.882  19.544  -6.001
  144   1H4     C  13          H41         C  13   2.194  21.308  -3.473
  145   2H4     C  13          H42         C  13   1.044  21.071  -2.152
  146    H5     C  13           H5         C  13   1.372  21.207  -5.881
  147    H6     C  13           H6         C  13  -0.398  20.567  -7.341
  148    H3T    C  13           H3T        C  13  -5.823  18.918  -8.571
  149   1H2*    C  13          1H2*        C  13  -2.110  20.410  -8.330
  150   2H2*    C  13          2H2*        C  13  -3.448  21.400  -7.623
  151   1H5*    G  14          1H5*        G  14  -4.255  23.742   6.662
  152   2H5*    G  14          2H5*        G  14  -5.061  22.357   7.422
  153    H4*    G  14           H4*        G  14  -6.391  23.294   5.582
  154    H3*    G  14           H3*        G  14  -6.105  20.649   5.943
  155    H1*    G  14           H1*        G  14  -5.537  22.278   2.351
  156    H8     G  14           H8         G  14  -2.142  23.199   3.816
  157    H1     G  14           H1         G  14  -1.907  20.138  -1.770
  158   1H2     G  14          H21         G  14  -5.365  19.444  -1.187
  159   2H2     G  14          H22         G  14  -4.026  19.340  -2.347
  160   1H2*    G  14          1H2*        G  14  -4.156  20.577   4.551
  161   2H2*    G  14          2H2*        G  14  -5.370  19.972   3.375
  162    H5T    G  14           H5T        G  14  -3.054  22.107   5.420
  163   1H5*    T  15          1H5*        T  15  -8.342  21.008   1.409
  164   2H5*    T  15          2H5*        T  15  -9.768  20.077   1.895
  165    H4*    T  15           H4*        T  15  -9.212  19.627  -0.419
  166    H3*    T  15           H3*        T  15  -9.752  17.629   1.399
  167   1H2*    T  15          1H2*        T  15  -7.503  17.218   1.749
  168   2H2*    T  15          2H2*        T  15  -7.910  15.883   0.598
  169    H1*    T  15           H1*        T  15  -7.189  17.357  -1.281
  170    H3     T  15           H3         T  15  -2.780  16.267  -1.178
  171   1H5M    T  15          H51         T  15  -3.884  17.472   3.839
  172   2H5M    T  15          H52         T  15  -2.230  17.648   3.217
  173   3H5M    T  15          H53         T  15  -3.328  19.036   3.186
  174    H6     T  15           H6         T  15  -5.726  18.196   2.071
  175   1H5*    G  16          1H5*        G  16  -8.791  15.520  -2.979
  176   2H5*    G  16          2H5*        G  16  -9.980  14.209  -3.015
  177    H4*    G  16           H4*        G  16  -7.868  13.423  -3.828
  178    H3*    G  16           H3*        G  16  -9.111  12.148  -1.551
  179    H1*    G  16           H1*        G  16  -5.456  12.431  -2.942
  180    H8     G  16           H8         G  16  -5.613  13.610   0.835
  181    H1     G  16           H1         G  16   0.186  13.444  -1.817
  182   1H2     G  16          H21         G  16  -1.485  12.454  -4.805
  183   2H2     G  16          H22         G  16   0.057  12.918  -4.091
  184   1H2*    G  16          1H2*        G  16  -7.113  12.472  -0.385
  185   2H2*    G  16          2H2*        G  16  -6.626  10.930  -1.187
  186   1H5*    C  17          1H5*        C  17  -6.334  11.263  -4.837
  187   2H5*    C  17          2H5*        C  17  -6.631   9.739  -5.691
  188    H4*    C  17           H4*        C  17  -4.340  10.574  -6.031
  189    H3*    C  17           H3*        C  17  -4.907   7.955  -5.609
  190    H1*    C  17           H1*        C  17  -2.038   9.794  -4.125
  191   1H4     C  17          H41         C  17  -2.114   9.854   2.643
  192   2H4     C  17          H42         C  17  -0.472  10.168   2.083
  193    H5     C  17           H5         C  17  -3.981   9.528   1.019
  194    H6     C  17           H6         C  17  -4.656   9.463  -1.254
  195   1H2*    C  17          1H2*        C  17  -4.626   8.179  -3.238
  196   2H2*    C  17          2H2*        C  17  -3.067   7.435  -3.702
  197   1H5*  3DR  18          1H5*      3DR  18  -0.829   9.200  -8.103
  198   2H5*  3DR  18          2H5*      3DR  18  -1.011   7.694  -9.017
  199   1H4*  3DR  18          1H4*      3DR  18   1.157   8.768  -9.400
  200    H3*  3DR  18           H3*      3DR  18   0.813   6.049  -8.960
  201   1H2*  3DR  18          1H2*      3DR  18   1.380   6.222  -6.471
  202   2H2*  3DR  18          2H2*      3DR  18   2.883   5.636  -7.213
  203   1H1*  3DR  18          1H1*      3DR  18   3.677   7.893  -7.566
  204   2H1*  3DR  18          2H1*      3DR  18   2.998   7.931  -5.920
  205   1H5*    T  19          1H5*        T  19   5.103   6.182  -8.326
  206   2H5*    T  19          2H5*        T  19   5.958   4.899  -9.198
  207    H4*    T  19           H4*        T  19   6.496   4.822  -6.832
  208    H3*    T  19           H3*        T  19   5.582   2.569  -8.249
  209   1H2*    T  19          1H2*        T  19   3.571   2.596  -7.030
  210   2H2*    T  19          2H2*        T  19   4.520   1.436  -6.017
  211    H1*    T  19           H1*        T  19   5.247   3.425  -4.649
  212    H3     T  19           H3         T  19   2.106   3.454  -1.458
  213   1H5M    T  19          H51         T  19  -0.700   4.235  -5.784
  214   2H5M    T  19          H52         T  19  -0.596   2.463  -5.865
  215   3H5M    T  19          H53         T  19  -1.389   3.244  -4.479
  216    H6     T  19           H6         T  19   1.862   3.416  -6.250
  217   1H5*    G  20          1H5*        G  20   7.206   2.124  -3.876
  218   2H5*    G  20          2H5*        G  20   8.311   0.739  -3.805
  219    H4*    G  20           H4*        G  20   7.094   1.036  -1.712
  220    H3*    G  20           H3*        G  20   7.175  -1.470  -3.038
  221    H1*    G  20           H1*        G  20   4.716   0.021  -0.720
  222    H8     G  20           H8         G  20   2.607   0.152  -4.130
  223    H1     G  20           H1         G  20  -0.678   0.660   1.300
  224   1H2     G  20          H21         G  20   2.464   0.161   2.934
  225   2H2     G  20          H22         G  20   0.767   0.623   3.154
  226   1H2*    G  20          1H2*        G  20   4.803  -1.396  -3.366
  227   2H2*    G  20          2H2*        G  20   4.929  -2.224  -1.740
  228   1H5*    T  21          1H5*        T  21   6.854  -0.833   1.741
  229   2H5*    T  21          2H5*        T  21   7.801  -2.148   2.465
  230    H4*    T  21           H4*        T  21   6.098  -1.302   4.004
  231    H3*    T  21           H3*        T  21   6.516  -3.997   3.552
  232   1H2*    T  21          1H2*        T  21   4.627  -4.101   2.144
  233   2H2*    T  21          2H2*        T  21   3.890  -4.684   3.685
  234    H1*    T  21           H1*        T  21   3.140  -2.252   4.109
  235    H3     T  21           H3         T  21  -0.784  -2.429   1.848
  236   1H5M    T  21          H51         T  21   1.256  -3.426  -2.200
  237   2H5M    T  21          H52         T  21   2.813  -2.625  -1.962
  238   3H5M    T  21          H53         T  21   2.646  -4.361  -1.620
  239    H6     T  21           H6         T  21   3.771  -3.136   0.535
  240   1H5*    T  22          1H5*        T  22   3.512  -3.139   7.399
  241   2H5*    T  22          2H5*        T  22   3.944  -4.422   8.545
  242    H4*    T  22           H4*        T  22   1.551  -3.949   8.600
  243    H3*    T  22           H3*        T  22   2.604  -6.549   8.325
  244   1H2*    T  22          1H2*        T  22   1.721  -6.702   6.163
  245   2H2*    T  22          2H2*        T  22   0.310  -7.379   7.051
  246    H1*    T  22           H1*        T  22  -0.702  -4.959   6.951
  247    H3     T  22           H3         T  22  -2.637  -4.970   2.920
  248   1H5M    T  22          H51         T  22   2.037  -7.116   1.944
  249   2H5M    T  22          H52         T  22   1.268  -6.108   0.693
  250   3H5M    T  22          H53         T  22   2.481  -5.409   1.783
  251    H6     T  22           H6         T  22   1.856  -5.903   4.306
  252   1H5*    T  23          1H5*        T  23  -2.048  -6.529   9.573
  253   2H5*    T  23          2H5*        T  23  -2.301  -7.993  10.535
  254    H4*    T  23           H4*        T  23  -4.091  -7.683   8.966
  255    H3*    T  23           H3*        T  23  -2.392 -10.087   8.610
  256   1H2*    T  23          1H2*        T  23  -2.423 -10.009   6.627
  257   2H2*    T  23          2H2*        T  23  -4.136 -10.551   6.617
  258    H1*    T  23           H1*        T  23  -4.869  -8.197   6.562
  259    H3     T  23           H3         T  23  -4.492  -7.651   2.075
  260   1H5M    T  23          H51         T  23   0.448  -8.520   3.796
  261   2H5M    T  23          H52         T  23  -0.163 -10.157   3.566
  262   3H5M    T  23          H53         T  23   0.031  -9.104   2.140
  263    H6     T  23           H6         T  23  -1.359  -8.973   5.435
  264   1H5*    G  24          1H5*        G  24  -6.692 -10.232   7.215
  265   2H5*    G  24          2H5*        G  24  -7.473 -11.728   7.762
  266    H4*    G  24           H4*        G  24  -8.055 -11.334   5.481
  267    H3*    G  24           H3*        G  24  -6.919 -13.765   6.261
  268    H1*    G  24           H1*        G  24  -6.877 -12.051   3.012
  269    H8     G  24           H8         G  24  -3.130 -11.921   4.054
  270    H1     G  24           H1         G  24  -4.261 -10.260  -1.998
  271   1H2     G  24          H21         G  24  -7.705 -10.779  -1.255
  272   2H2     G  24          H22         G  24  -6.515 -10.319  -2.474
  273   1H2*    G  24          1H2*        G  24  -4.915 -13.199   5.008
  274   2H2*    G  24          2H2*        G  24  -5.843 -14.197   3.812
  275   1H5*    T  25          1H5*        T  25 -10.407 -13.209   3.336
  276   2H5*    T  25          2H5*        T  25 -11.466 -14.630   3.246
  277    H4*    T  25           H4*        T  25 -11.653 -13.127   1.255
  278    H3*    T  25           H3*        T  25 -11.626 -15.836   1.092
  279   1H2*    T  25          1H2*        T  25  -9.225 -15.868   0.770
  280   2H2*    T  25          2H2*        T  25  -9.809 -16.088  -0.938
  281    H1*    T  25           H1*        T  25  -9.746 -13.622  -1.209
  282    H3     T  25           H3         T  25  -5.523 -13.383  -2.742
  283   1H5M    T  25          H51         T  25  -4.647 -14.516   2.221
  284   2H5M    T  25          H52         T  25  -5.106 -16.178   1.761
  285   3H5M    T  25          H53         T  25  -3.696 -15.398   1.022
  286    H6     T  25           H6         T  25  -7.333 -14.960   1.415
  287   1H5*    G  26          1H5*        G  26 -11.451 -13.800  -3.803
  288   2H5*    G  26          2H5*        G  26 -12.844 -14.815  -4.209
  289    H4*    G  26           H4*        G  26 -11.429 -14.618  -6.150
  290    H3*    G  26           H3*        G  26 -12.341 -17.046  -5.394
  291    H1*    G  26           H1*        G  26  -8.874 -16.628  -6.514
  292    H8     G  26           H8         G  26  -8.243 -17.576  -2.877
  293    H1     G  26           H1         G  26  -3.234 -14.834  -5.724
  294   1H2     G  26          H21         G  26  -5.475 -14.097  -8.388
  295   2H2     G  26          H22         G  26  -3.815 -14.006  -7.820
  296    H3T    G  26           H3T        G  26 -10.374 -16.587  -7.392
  297   1H2*    G  26          1H2*        G  26 -10.333 -17.309  -3.931
  298   2H2*    G  26          2H2*        G  26 -10.020 -18.434  -5.307
  Start of MODEL    5
    1   1H5*    C   1          1H5*        C   1   3.254 -19.160  -7.768
    2   2H5*    C   1          2H5*        C   1   3.737 -18.176  -9.165
    3    H4*    C   1           H4*        C   1   1.490 -19.125  -9.472
    4    H3*    C   1           H3*        C   1   2.073 -16.549 -10.088
    5    H1*    C   1           H1*        C   1  -1.104 -17.484  -8.319
    6   1H4     C   1          H41         C   1  -0.915 -15.817  -1.736
    7   2H4     C   1          H42         C   1  -2.607 -15.769  -2.193
    8    H5     C   1           H5         C   1   0.874 -16.395  -3.321
    9    H6     C   1           H6         C   1   1.461 -16.963  -5.575
   10   1H2*    C   1          1H2*        C   1   1.384 -15.805  -7.847
   11   2H2*    C   1          2H2*        C   1  -0.037 -15.364  -8.872
   12    H5T    C   1           H5T        C   1   3.175 -16.331  -7.956
   13   1H5*    A   2          1H5*        A   2  -2.733 -16.698 -10.811
   14   2H5*    A   2          2H5*        A   2  -2.869 -15.576 -12.174
   15    H4*    A   2           H4*        A   2  -4.513 -15.012 -10.572
   16    H3*    A   2           H3*        A   2  -2.462 -13.065 -11.237
   17    H1*    A   2           H1*        A   2  -5.000 -13.634  -8.281
   18    H8     A   2           H8         A   2  -1.311 -13.526  -6.936
   19   1H6     A   2          H61         A   2  -3.865 -13.373  -1.356
   20   2H6     A   2          H62         A   2  -2.366 -13.399  -2.274
   21    H2     A   2           H2         A   2  -7.216 -13.760  -4.464
   22   1H2*    A   2          1H2*        A   2  -2.200 -12.640  -8.912
   23   2H2*    A   2          2H2*        A   2  -3.691 -11.657  -9.108
   24   1H5*    C   3          1H5*        C   3  -6.629 -12.797  -9.854
   25   2H5*    C   3          2H5*        C   3  -7.696 -11.559 -10.541
   26    H4*    C   3           H4*        C   3  -8.135 -11.907  -8.141
   27    H3*    C   3           H3*        C   3  -8.013  -9.467  -9.318
   28    H1*    C   3           H1*        C   3  -6.673 -10.279  -6.103
   29   1H4     C   3          H41         C   3  -0.408  -9.710  -4.034
   30   2H4     C   3          H42         C   3  -1.456 -10.192  -2.697
   31    H5     C   3           H5         C   3  -1.394  -9.390  -6.365
   32    H6     C   3           H6         C   3  -3.417  -9.517  -7.733
   33   1H2*    C   3          1H2*        C   3  -5.707  -9.305  -8.876
   34   2H2*    C   3          2H2*        C   3  -6.346  -8.196  -7.620
   35   1H5*    A   4          1H5*        A   4 -10.996  -9.867  -5.428
   36   2H5*    A   4          2H5*        A   4 -11.997  -8.578  -6.123
   37    H4*    A   4           H4*        A   4 -12.541  -9.012  -3.753
   38    H3*    A   4           H3*        A   4 -12.376  -6.478  -4.753
   39    H1*    A   4           H1*        A   4 -10.496  -7.245  -1.508
   40    H8     A   4           H8         A   4  -8.256  -7.438  -4.705
   41   1H6     A   4          H61         A   4  -3.323  -7.953  -0.988
   42   2H6     A   4          H62         A   4  -3.885  -7.976  -2.652
   43    H2     A   4           H2         A   4  -7.120  -7.799   1.578
   44   1H2*    A   4          1H2*        A   4 -10.093  -6.377  -4.399
   45   2H2*    A   4          2H2*        A   4 -10.773  -5.352  -3.069
   46   1H5*    A   5          1H5*        A   5 -12.719  -6.120   0.052
   47   2H5*    A   5          2H5*        A   5 -13.663  -4.660   0.398
   48    H4*    A   5           H4*        A   5 -11.724  -4.807   1.843
   49    H3*    A   5           H3*        A   5 -12.112  -2.407   0.156
   50    H1*    A   5           H1*        A   5  -9.141  -4.017   1.807
   51    H8     A   5           H8         A   5  -8.518  -4.162  -2.126
   52   1H6     A   5          H61         A   5  -2.574  -5.108  -0.723
   53   2H6     A   5          H62         A   5  -3.749  -4.961  -2.022
   54    H2     A   5           H2         A   5  -4.934  -4.607   3.168
   55   1H2*    A   5          1H2*        A   5 -10.120  -2.774  -0.764
   56   2H2*    A   5          2H2*        A   5  -9.701  -1.781   0.708
   57   1H5*    A   6          1H5*        A   6 -10.340  -1.902   4.492
   58   2H5*    A   6          2H5*        A   6 -10.771  -0.324   5.180
   59    H4*    A   6           H4*        A   6  -8.470  -0.971   5.690
   60    H3*    A   6           H3*        A   6  -9.117   1.579   4.602
   61    H1*    A   6           H1*        A   6  -5.952  -0.668   4.252
   62    H8     A   6           H8         A   6  -7.779  -0.574   0.748
   63   1H6     A   6          H61         A   6  -2.231  -2.194  -1.514
   64   2H6     A   6          H62         A   6  -3.914  -1.887  -1.937
   65    H2     A   6           H2         A   6  -1.864  -1.635   2.985
   66   1H2*    A   6          1H2*        A   6  -7.916   1.030   2.635
   67   2H2*    A   6          2H2*        A   6  -6.565   1.755   3.602
   68   1H5*    C   7          1H5*        C   7  -5.075   0.383   6.934
   69   2H5*    C   7          2H5*        C   7  -4.954   1.671   8.149
   70    H4*    C   7           H4*        C   7  -2.754   0.688   7.637
   71    H3*    C   7           H3*        C   7  -3.092   3.326   7.970
   72    H1*    C   7           H1*        C   7  -1.180   2.146   5.038
   73   1H4     C   7          H41         C   7  -4.529   2.277  -0.836
   74   2H4     C   7          H42         C   7  -2.877   1.710  -1.108
   75    H5     C   7           H5         C   7  -5.237   3.010   1.504
   76    H6     C   7           H6         C   7  -4.617   3.087   3.842
   77   1H2*    C   7          1H2*        C   7  -3.796   3.555   5.649
   78   2H2*    C   7          2H2*        C   7  -2.155   4.299   5.621
   79   1H5*    A   8          1H5*        A   8   1.688   1.740   7.905
   80   2H5*    A   8          2H5*        A   8   2.187   2.881   9.170
   81    H4*    A   8           H4*        A   8   4.119   2.096   7.897
   82    H3*    A   8           H3*        A   8   3.873   4.667   8.538
   83    H1*    A   8           H1*        A   8   4.604   3.875   4.861
   84    H8     A   8           H8         A   8   0.737   3.871   5.479
   85   1H6     A   8          H61         A   8   0.055   4.119  -0.672
   86   2H6     A   8          H62         A   8  -0.782   4.063   0.875
   87    H2     A   8           H2         A   8   4.525   4.096   0.321
   88   1H2*    A   8          1H2*        A   8   2.449   5.072   6.623
   89   2H2*    A   8          2H2*        A   8   3.976   5.867   6.102
   90   1H5*  PYP   9          1H5*      PYP   9   7.402   4.120   5.056
   91   2H5*  PYP   9          2H5*      PYP   9   8.722   5.051   5.786
   92    H4*  PYP   9           H4*      PYP   9   8.760   5.291   3.382
   93    H1*  PYP   9           H1*      PYP   9   7.048   7.255   1.609
   94    H1   PYP   9           H1       PYP   9   4.780   7.445   4.672
   95    H2   PYP   9           H2       PYP   9   2.314   7.409   4.562
   96    H3   PYP   9           H3       PYP   9   0.241   7.385   3.280
   97    H4   PYP   9           H4       PYP   9  -0.952   7.375   1.065
   98    H5   PYP   9           H5       PYP   9  -0.873   7.355  -1.343
   99    H6   PYP   9           H6       PYP   9   0.388   7.390  -3.512
  100    H7   PYP   9           H7       PYP   9   2.945   7.404  -3.444
  101    H8   PYP   9           H8       PYP   9   5.028   7.445  -2.176
  102    H9   PYP   9           H9       PYP   9   6.235   7.470  -0.058
  103   2H2*  PYP   9          2H2*      PYP   9   7.407   9.080   3.389
  104   1H2*  PYP   9          1H2*      PYP   9   6.618   7.996   4.588
  105    H3*  PYP   9           H3*      PYP   9   8.875   7.455   5.098
  106   1H5*    G  10          1H5*        G  10   9.263   8.760   0.534
  107   2H5*    G  10          2H5*        G  10  10.371  10.143   0.484
  108    H4*    G  10           H4*        G  10   8.472  10.539  -0.942
  109    H3*    G  10           H3*        G  10   9.234  12.405   1.028
  110    H1*    G  10           H1*        G  10   5.965  11.679  -0.529
  111    H8     G  10           H8         G  10   5.245  10.756   3.242
  112    H1     G  10           H1         G  10   0.239  11.029  -0.677
  113   1H2     G  10          H21         G  10   2.618  11.804  -3.238
  114   2H2     G  10          H22         G  10   0.925  11.472  -2.865
  115   1H2*    G  10          1H2*        G  10   7.166  11.988   2.223
  116   2H2*    G  10          2H2*        G  10   6.676  13.377   1.170
  117   1H5*    C  11          1H5*        C  11   8.278  13.339  -3.364
  118   2H5*    C  11          2H5*        C  11   9.059  14.877  -3.784
  119    H4*    C  11           H4*        C  11   7.298  14.227  -5.400
  120    H3*    C  11           H3*        C  11   7.645  16.743  -4.501
  121    H1*    C  11           H1*        C  11   4.149  15.257  -4.518
  122   1H4     C  11          H41         C  11   2.505  14.001   1.957
  123   2H4     C  11          H42         C  11   1.018  14.024   1.010
  124    H5     C  11           H5         C  11   4.710  14.509   0.894
  125    H6     C  11           H6         C  11   5.896  14.953  -1.187
  126   1H2*    C  11          1H2*        C  11   6.198  16.469  -2.637
  127   2H2*    C  11          2H2*        C  11   5.085  17.294  -3.763
  128   1H5*    A  12          1H5*        A  12   4.674  17.025  -8.370
  129   2H5*    A  12          2H5*        A  12   4.915  18.537  -9.255
  130    H4*    A  12           H4*        A  12   2.539  17.937  -8.878
  131    H3*    A  12           H3*        A  12   3.532  20.565  -8.464
  132    H1*    A  12           H1*        A  12   0.742  18.513  -6.491
  133    H8     A  12           H8         A  12   3.750  19.606  -4.121
  134   1H6     A  12          H61         A  12   0.348  17.010   0.328
  135   2H6     A  12          H62         A  12   1.879  17.801  -0.035
  136    H2     A  12           H2         A  12  -1.821  16.482  -3.649
  137   1H2*    A  12          1H2*        A  12   3.179  20.379  -6.142
  138   2H2*    A  12          2H2*        A  12   1.533  20.992  -6.621
  139   1H5*    C  13          1H5*        C  13  -0.618  18.986  -8.111
  140   2H5*    C  13          2H5*        C  13  -1.618  19.769  -9.342
  141    H4*    C  13           H4*        C  13  -2.977  18.829  -7.531
  142    H3*    C  13           H3*        C  13  -3.421  21.287  -8.605
  143    H1*    C  13           H1*        C  13  -3.522  20.848  -4.932
  144   1H4     C  13          H41         C  13   1.916  23.815  -2.118
  145   2H4     C  13          H42         C  13   0.891  23.143  -0.850
  146    H5     C  13           H5         C  13   1.250  23.588  -4.552
  147    H6     C  13           H6         C  13  -0.311  22.676  -6.110
  148    H3T    C  13           H3T        C  13  -4.698  20.144  -6.296
  149   1H2*    C  13          1H2*        C  13  -1.989  22.324  -7.115
  150   2H2*    C  13          2H2*        C  13  -3.592  22.789  -6.432
  151   1H5*    G  14          1H5*        G  14  -3.393  21.232   8.528
  152   2H5*    G  14          2H5*        G  14  -3.929  19.545   8.587
  153    H4*    G  14           H4*        G  14  -5.671  21.009   7.664
  154    H3*    G  14           H3*        G  14  -5.138  18.605   6.642
  155    H1*    G  14           H1*        G  14  -5.283  21.747   4.195
  156    H8     G  14           H8         G  14  -1.985  22.620   5.671
  157    H1     G  14           H1         G  14  -1.765  21.755  -0.642
  158   1H2     G  14          H21         G  14  -5.011  20.313  -0.227
  159   2H2     G  14          H22         G  14  -3.728  20.709  -1.385
  160   1H2*    G  14          1H2*        G  14  -3.391  19.562   5.250
  161   2H2*    G  14          2H2*        G  14  -4.685  19.304   4.015
  162    H5T    G  14           H5T        G  14  -2.358  20.610   6.476
  163   1H5*    T  15          1H5*        T  15  -7.408  20.784   2.871
  164   2H5*    T  15          2H5*        T  15  -8.906  19.851   3.006
  165    H4*    T  15           H4*        T  15  -8.442  20.423   0.683
  166    H3*    T  15           H3*        T  15  -9.246  17.965   1.439
  167   1H2*    T  15          1H2*        T  15  -7.019  17.214   1.693
  168   2H2*    T  15          2H2*        T  15  -7.458  16.444   0.124
  169    H1*    T  15           H1*        T  15  -6.504  18.348  -1.090
  170    H3     T  15           H3         T  15  -2.134  17.023  -1.106
  171   1H5M    T  15          H51         T  15  -3.615  16.631   3.958
  172   2H5M    T  15          H52         T  15  -1.903  16.734   3.479
  173   3H5M    T  15          H53         T  15  -2.790  18.212   3.850
  174    H6     T  15           H6         T  15  -5.242  17.978   2.421
  175   1H5*    G  16          1H5*        G  16  -8.167  17.216  -3.359
  176   2H5*    G  16          2H5*        G  16  -9.505  16.159  -3.838
  177    H4*    G  16           H4*        G  16  -7.435  15.302  -4.667
  178    H3*    G  16           H3*        G  16  -9.078  13.664  -2.966
  179    H1*    G  16           H1*        G  16  -5.251  13.732  -3.827
  180    H8     G  16           H8         G  16  -5.853  13.955   0.086
  181    H1     G  16           H1         G  16   0.234  13.997  -1.773
  182   1H2     G  16          H21         G  16  -0.995  13.858  -5.105
  183   2H2     G  16          H22         G  16   0.410  14.149  -4.079
  184   1H2*    G  16          1H2*        G  16  -7.237  13.396  -1.541
  185   2H2*    G  16          2H2*        G  16  -6.816  12.053  -2.690
  186   1H5*    C  17          1H5*        C  17  -6.008  12.906  -5.947
  187   2H5*    C  17          2H5*        C  17  -6.208  11.589  -7.115
  188    H4*    C  17           H4*        C  17  -3.867  12.190  -6.721
  189    H3*    C  17           H3*        C  17  -4.689   9.591  -6.889
  190    H1*    C  17           H1*        C  17  -2.080  11.004  -4.647
  191   1H4     C  17          H41         C  17  -3.183   9.855   1.934
  192   2H4     C  17          H42         C  17  -1.493  10.276   1.662
  193    H5     C  17           H5         C  17  -4.757   9.679  -0.017
  194    H6     C  17           H6         C  17  -5.080   9.995  -2.372
  195   1H2*    C  17          1H2*        C  17  -4.784   9.344  -4.512
  196   2H2*    C  17          2H2*        C  17  -3.158   8.654  -4.825
  197   1H5*  3DR  18          1H5*      3DR  18  -0.636  10.079 -10.112
  198   2H5*  3DR  18          2H5*      3DR  18  -1.339   8.503  -9.713
  199   1H4*  3DR  18          1H4*      3DR  18   0.774   8.316 -10.975
  200    H3*  3DR  18           H3*      3DR  18   0.126   6.826  -8.724
  201   1H2*  3DR  18          1H2*      3DR  18   1.420   8.227  -7.135
  202   2H2*  3DR  18          2H2*      3DR  18   2.579   6.919  -7.459
  203   1H1*  3DR  18          1H1*      3DR  18   3.573   8.211  -9.277
  204   2H1*  3DR  18          2H1*      3DR  18   3.267   9.419  -8.009
  205   1H5*    T  19          1H5*        T  19   5.138   7.151  -8.611
  206   2H5*    T  19          2H5*        T  19   5.922   5.859  -9.524
  207    H4*    T  19           H4*        T  19   6.753   6.077  -7.214
  208    H3*    T  19           H3*        T  19   6.137   3.651  -8.402
  209   1H2*    T  19          1H2*        T  19   4.109   3.515  -7.158
  210   2H2*    T  19          2H2*        T  19   5.193   2.506  -6.117
  211    H1*    T  19           H1*        T  19   5.711   4.581  -4.803
  212    H3     T  19           H3         T  19   2.599   4.283  -1.621
  213   1H5M    T  19          H51         T  19  -0.905   4.077  -4.619
  214   2H5M    T  19          H52         T  19  -0.262   5.111  -5.910
  215   3H5M    T  19          H53         T  19  -0.101   3.341  -6.021
  216    H6     T  19           H6         T  19   2.339   4.415  -6.413
  217   1H5*    G  20          1H5*        G  20   7.824   3.138  -4.088
  218   2H5*    G  20          2H5*        G  20   8.927   1.756  -4.018
  219    H4*    G  20           H4*        G  20   7.464   1.826  -2.097
  220    H3*    G  20           H3*        G  20   7.532  -0.530  -3.795
  221    H1*    G  20           H1*        G  20   5.187   0.928  -1.294
  222    H8     G  20           H8         G  20   3.159   1.171  -4.705
  223    H1     G  20           H1         G  20  -0.305   1.098   0.637
  224   1H2     G  20          H21         G  20   2.789   0.560   2.326
  225   2H2     G  20          H22         G  20   1.080   0.987   2.517
  226   1H2*    G  20          1H2*        G  20   5.218  -0.492  -3.925
  227   2H2*    G  20          2H2*        G  20   5.354  -1.330  -2.309
  228   1H5*    T  21          1H5*        T  21   6.860   0.007   0.836
  229   2H5*    T  21          2H5*        T  21   7.882  -1.195   1.646
  230    H4*    T  21           H4*        T  21   6.047  -0.467   3.076
  231    H3*    T  21           H3*        T  21   6.656  -3.154   2.671
  232   1H2*    T  21          1H2*        T  21   4.776  -3.423   1.300
  233   2H2*    T  21          2H2*        T  21   4.057  -3.960   2.866
  234    H1*    T  21           H1*        T  21   3.210  -1.530   3.167
  235    H3     T  21           H3         T  21  -0.694  -2.060   0.885
  236   1H5M    T  21          H51         T  21   2.952  -2.209  -2.863
  237   2H5M    T  21          H52         T  21   2.895  -3.933  -2.430
  238   3H5M    T  21          H53         T  21   1.447  -3.136  -3.073
  239    H6     T  21           H6         T  21   3.901  -2.567  -0.349
  240   1H5*    T  22          1H5*        T  22   3.273  -1.948   6.046
  241   2H5*    T  22          2H5*        T  22   3.847  -2.937   7.398
  242    H4*    T  22           H4*        T  22   1.455  -2.689   7.541
  243    H3*    T  22           H3*        T  22   2.714  -5.142   7.700
  244   1H2*    T  22          1H2*        T  22   2.022  -5.656   5.470
  245   2H2*    T  22          2H2*        T  22   0.730  -6.513   6.377
  246    H1*    T  22           H1*        T  22  -0.737  -4.363   6.039
  247    H3     T  22           H3         T  22  -2.545  -4.788   1.980
  248   1H5M    T  22          H51         T  22   1.545  -5.649  -0.099
  249   2H5M    T  22          H52         T  22   2.631  -4.820   1.024
  250   3H5M    T  22          H53         T  22   2.337  -6.548   1.221
  251    H6     T  22           H6         T  22   1.980  -5.189   3.516
  252   1H5*    T  23          1H5*        T  23  -1.989  -5.304   8.395
  253   2H5*    T  23          2H5*        T  23  -2.286  -6.557   9.611
  254    H4*    T  23           H4*        T  23  -3.974  -6.627   7.965
  255    H3*    T  23           H3*        T  23  -2.172  -8.972   8.018
  256   1H2*    T  23          1H2*        T  23  -2.206  -9.246   6.044
  257   2H2*    T  23          2H2*        T  23  -3.915  -9.818   6.149
  258    H1*    T  23           H1*        T  23  -4.700  -7.552   5.688
  259    H3     T  23           H3         T  23  -4.275  -7.704   1.167
  260   1H5M    T  23          H51         T  23   0.326  -8.814   1.494
  261   2H5M    T  23          H52         T  23   0.667  -7.990   3.065
  262   3H5M    T  23          H53         T  23   0.164  -9.678   3.049
  263    H6     T  23           H6         T  23  -1.138  -8.308   4.724
  264   1H5*    G  24          1H5*        G  24  -6.742  -9.355   6.725
  265   2H5*    G  24          2H5*        G  24  -7.381 -10.728   7.643
  266    H4*    G  24           H4*        G  24  -8.192 -10.895   5.402
  267    H3*    G  24           H3*        G  24  -6.900 -12.980   6.650
  268    H1*    G  24           H1*        G  24  -6.894 -12.222   3.053
  269    H8     G  24           H8         G  24  -3.173 -11.738   4.004
  270    H1     G  24           H1         G  24  -4.434 -10.829  -2.175
  271   1H2     G  24          H21         G  24  -7.864 -11.270  -1.316
  272   2H2     G  24          H22         G  24  -6.685 -11.009  -2.600
  273   1H2*    G  24          1H2*        G  24  -4.912 -12.514   5.325
  274   2H2*    G  24          2H2*        G  24  -5.671 -13.921   4.481
  275   1H5*    T  25          1H5*        T  25 -10.575 -13.408   4.332
  276   2H5*    T  25          2H5*        T  25 -11.548 -14.860   4.626
  277    H4*    T  25           H4*        T  25 -12.049 -13.696   2.463
  278    H3*    T  25           H3*        T  25 -12.078 -16.362   2.726
  279   1H2*    T  25          1H2*        T  25  -9.656 -16.477   2.290
  280   2H2*    T  25          2H2*        T  25 -10.348 -17.070   0.730
  281    H1*    T  25           H1*        T  25 -10.344 -14.747  -0.115
  282    H3     T  25           H3         T  25  -6.269 -14.543  -1.984
  283   1H5M    T  25          H51         T  25  -4.870 -14.626   2.886
  284   2H5M    T  25          H52         T  25  -5.372 -16.340   2.963
  285   3H5M    T  25          H53         T  25  -4.077 -15.811   1.863
  286    H6     T  25           H6         T  25  -7.688 -15.432   2.514
  287   1H5*    G  26          1H5*        G  26 -10.994 -16.851  -1.314
  288   2H5*    G  26          2H5*        G  26 -11.451 -15.436  -2.266
  289    H4*    G  26           H4*        G  26 -12.311 -16.823  -4.065
  290    H3*    G  26           H3*        G  26 -12.907 -18.892  -2.507
  291    H1*    G  26           H1*        G  26  -9.614 -19.201  -4.369
  292    H8     G  26           H8         G  26  -8.664 -18.925  -0.767
  293    H1     G  26           H1         G  26  -4.035 -16.666  -4.510
  294   1H2     G  26          H21         G  26  -6.416 -16.721  -7.148
  295   2H2     G  26          H22         G  26  -4.733 -16.475  -6.711
  296    H3T    G  26           H3T        G  26 -13.030 -18.950  -4.810
  297   1H2*    G  26          1H2*        G  26 -10.667 -18.860  -1.537
  298   2H2*    G  26          2H2*        G  26 -10.641 -20.365  -2.514
  Start of MODEL    6
    1   1H5*    C   1          1H5*        C   1   3.260 -17.591  -8.517
    2   2H5*    C   1          2H5*        C   1   3.687 -16.462  -9.819
    3    H4*    C   1           H4*        C   1   1.438 -17.380 -10.153
    4    H3*    C   1           H3*        C   1   2.037 -14.768 -10.494
    5    H1*    C   1           H1*        C   1  -1.098 -15.820  -8.802
    6   1H4     C   1          H41         C   1  -0.932 -14.865  -2.082
    7   2H4     C   1          H42         C   1  -2.623 -14.816  -2.542
    8    H5     C   1           H5         C   1   0.869 -15.305  -3.718
    9    H6     C   1           H6         C   1   1.458 -15.626  -6.032
   10   1H2*    C   1          1H2*        C   1   1.443 -14.262  -8.184
   11   2H2*    C   1          2H2*        C   1   0.018 -13.663  -9.112
   12    H5T    C   1           H5T        C   1   3.124 -14.758  -8.409
   13   1H5*    A   2          1H5*        A   2  -2.868 -14.504 -11.363
   14   2H5*    A   2          2H5*        A   2  -2.774 -13.200 -12.560
   15    H4*    A   2           H4*        A   2  -4.459 -12.648 -11.012
   16    H3*    A   2           H3*        A   2  -2.145 -10.905 -11.199
   17    H1*    A   2           H1*        A   2  -4.981 -11.578  -8.550
   18    H8     A   2           H8         A   2  -1.409 -12.143  -7.013
   19   1H6     A   2          H61         A   2  -4.229 -12.638  -1.624
   20   2H6     A   2          H62         A   2  -2.714 -12.730  -2.506
   21    H2     A   2           H2         A   2  -7.448 -12.109  -4.876
   22   1H2*    A   2          1H2*        A   2  -2.041 -10.873  -8.837
   23   2H2*    A   2          2H2*        A   2  -3.387  -9.686  -8.976
   24   1H5*    C   3          1H5*        C   3  -6.341 -10.295 -10.093
   25   2H5*    C   3          2H5*        C   3  -7.193  -8.832 -10.621
   26    H4*    C   3           H4*        C   3  -7.900  -9.528  -8.359
   27    H3*    C   3           H3*        C   3  -7.399  -6.956  -9.074
   28    H1*    C   3           H1*        C   3  -6.414  -8.423  -5.946
   29   1H4     C   3          H41         C   3  -0.308  -9.050  -3.493
   30   2H4     C   3          H42         C   3  -1.505  -9.619  -2.329
   31    H5     C   3           H5         C   3  -1.075  -8.203  -5.780
   32    H6     C   3           H6         C   3  -2.974  -7.831  -7.252
   33   1H2*    C   3          1H2*        C   3  -5.139  -7.187  -8.479
   34   2H2*    C   3          2H2*        C   3  -5.736  -6.201  -7.107
   35   1H5*    A   4          1H5*        A   4 -10.645  -7.654  -5.482
   36   2H5*    A   4          2H5*        A   4 -11.476  -6.153  -5.944
   37    H4*    A   4           H4*        A   4 -12.201  -6.988  -3.729
   38    H3*    A   4           H3*        A   4 -11.760  -4.350  -4.216
   39    H1*    A   4           H1*        A   4 -10.091  -5.873  -1.118
   40    H8     A   4           H8         A   4  -7.736  -5.618  -4.212
   41   1H6     A   4          H61         A   4  -3.115  -7.598  -0.562
   42   2H6     A   4          H62         A   4  -3.513  -6.996  -2.162
   43    H2     A   4           H2         A   4  -7.004  -7.545   1.836
   44   1H2*    A   4          1H2*        A   4  -9.491  -4.540  -3.786
   45   2H2*    A   4          2H2*        A   4 -10.127  -3.715  -2.304
   46   1H5*    A   5          1H5*        A   5 -12.172  -4.813   0.562
   47   2H5*    A   5          2H5*        A   5 -12.999  -3.352   1.126
   48    H4*    A   5           H4*        A   5 -11.162  -3.887   2.588
   49    H3*    A   5           H3*        A   5 -11.291  -1.280   1.303
   50    H1*    A   5           H1*        A   5  -8.452  -3.291   2.738
   51    H8     A   5           H8         A   5  -7.776  -2.966  -1.159
   52   1H6     A   5          H61         A   5  -2.047  -4.923   0.115
   53   2H6     A   5          H62         A   5  -3.145  -4.393  -1.150
   54    H2     A   5           H2         A   5  -4.426  -4.724   4.014
   55   1H2*    A   5          1H2*        A   5  -9.256  -1.683   0.327
   56   2H2*    A   5          2H2*        A   5  -8.754  -0.959   1.932
   57   1H5*    A   6          1H5*        A   6  -9.373  -1.083   5.742
   58   2H5*    A   6          2H5*        A   6  -9.766   0.510   6.408
   59    H4*    A   6           H4*        A   6  -7.418  -0.073   6.730
   60    H3*    A   6           H3*        A   6  -8.190   2.412   5.520
   61    H1*    A   6           H1*        A   6  -5.043   0.129   5.226
   62    H8     A   6           H8         A   6  -6.834   0.245   1.672
   63   1H6     A   6          H61         A   6  -1.525  -2.103  -0.453
   64   2H6     A   6          H62         A   6  -3.161  -1.614  -0.880
   65    H2     A   6           H2         A   6  -1.142  -1.504   4.061
   66   1H2*    A   6          1H2*        A   6  -6.986   1.816   3.579
   67   2H2*    A   6          2H2*        A   6  -5.623   2.544   4.541
   68   1H5*    C   7          1H5*        C   7  -4.362   1.639   8.344
   69   2H5*    C   7          2H5*        C   7  -4.047   3.124   9.264
   70    H4*    C   7           H4*        C   7  -1.987   1.802   8.830
   71    H3*    C   7           H3*        C   7  -2.029   4.490   8.720
   72    H1*    C   7           H1*        C   7  -0.413   2.588   6.000
   73   1H4     C   7          H41         C   7  -3.919   2.356   0.220
   74   2H4     C   7          H42         C   7  -2.382   1.519  -0.001
   75    H5     C   7           H5         C   7  -4.389   3.554   2.409
   76    H6     C   7           H6         C   7  -3.689   3.869   4.706
   77   1H2*    C   7          1H2*        C   7  -2.804   4.413   6.424
   78   2H2*    C   7          2H2*        C   7  -1.089   4.920   6.218
   79   1H5*    A   8          1H5*        A   8   2.492   2.127   8.223
   80   2H5*    A   8          2H5*        A   8   3.291   3.350   9.226
   81    H4*    A   8           H4*        A   8   4.917   2.213   7.823
   82    H3*    A   8           H3*        A   8   4.932   4.869   8.137
   83    H1*    A   8           H1*        A   8   5.209   3.503   4.591
   84    H8     A   8           H8         A   8   1.432   4.022   5.473
   85   1H6     A   8          H61         A   8   0.279   3.647  -0.617
   86   2H6     A   8          H62         A   8  -0.439   3.848   0.975
   87    H2     A   8           H2         A   8   4.784   3.240   0.073
   88   1H2*    A   8          1H2*        A   8   3.347   5.140   6.335
   89   2H2*    A   8          2H2*        A   8   4.868   5.718   5.561
   90   1H5*  PYP   9          1H5*      PYP   9   8.031   4.074   4.580
   91   2H5*  PYP   9          2H5*      PYP   9   9.451   5.072   4.950
   92    H4*  PYP   9           H4*      PYP   9   8.921   5.205   2.595
   93    H1*  PYP   9           H1*      PYP   9   7.211   6.629   0.914
   94    H1   PYP   9           H1       PYP   9   5.068   7.394   3.960
   95    H2   PYP   9           H2       PYP   9   2.597   7.205   3.917
   96    H3   PYP   9           H3       PYP   9   0.506   6.938   2.671
   97    H4   PYP   9           H4       PYP   9  -0.706   6.656   0.491
   98    H5   PYP   9           H5       PYP   9  -0.664   6.450  -1.935
   99    H6   PYP   9           H6       PYP   9   0.570   6.374  -4.098
  100    H7   PYP   9           H7       PYP   9   3.117   6.525  -4.081
  101    H8   PYP   9           H8       PYP   9   5.213   6.812  -2.853
  102    H9   PYP   9           H9       PYP   9   6.437   7.100  -0.748
  103   2H2*  PYP   9          2H2*      PYP   9   7.760   8.842   2.149
  104   1H2*  PYP   9          1H2*      PYP   9   6.919   8.139   3.579
  105    H3*  PYP   9           H3*      PYP   9   9.049   7.557   4.283
  106   1H5*    G  10          1H5*        G  10   9.861   8.799  -0.292
  107   2H5*    G  10          2H5*        G  10  10.865  10.253  -0.160
  108    H4*    G  10           H4*        G  10   8.989  10.683  -1.588
  109    H3*    G  10           H3*        G  10   9.480  12.323   0.690
  110    H1*    G  10           H1*        G  10   6.458  11.555  -1.322
  111    H8     G  10           H8         G  10   5.530  10.297   2.304
  112    H1     G  10           H1         G  10   0.738  10.410  -1.882
  113   1H2     G  10          H21         G  10   3.119  11.580  -4.258
  114   2H2     G  10          H22         G  10   1.455  11.053  -3.965
  115   1H2*    G  10          1H2*        G  10   7.350  11.737   1.555
  116   2H2*    G  10          2H2*        G  10   6.881  13.173   0.545
  117   1H5*    C  11          1H5*        C  11   8.016  13.518  -3.659
  118   2H5*    C  11          2H5*        C  11   8.665  15.141  -3.961
  119    H4*    C  11           H4*        C  11   6.765  14.661  -5.421
  120    H3*    C  11           H3*        C  11   7.059  16.981  -3.976
  121    H1*    C  11           H1*        C  11   3.747  15.236  -4.541
  122   1H4     C  11          H41         C  11   1.677  12.984   1.544
  123   2H4     C  11          H42         C  11   0.259  13.080   0.504
  124    H5     C  11           H5         C  11   3.918  13.827   0.760
  125    H6     C  11           H6         C  11   5.204  14.643  -1.127
  126   1H2*    C  11          1H2*        C  11   5.480  16.380  -2.307
  127   2H2*    C  11          2H2*        C  11   4.411  17.252  -3.416
  128   1H5*    A  12          1H5*        A  12   4.163  17.630  -7.863
  129   2H5*    A  12          2H5*        A  12   4.437  19.280  -8.448
  130    H4*    A  12           H4*        A  12   2.100  18.528  -8.697
  131    H3*    A  12           H3*        A  12   2.746  21.053  -7.689
  132    H1*    A  12           H1*        A  12  -0.138  18.631  -6.349
  133    H8     A  12           H8         A  12   2.761  19.345  -3.704
  134   1H6     A  12          H61         A  12  -0.543  15.870   0.161
  135   2H6     A  12          H62         A  12   0.956  16.762  -0.070
  136    H2     A  12           H2         A  12  -2.627  15.864  -3.909
  137   1H2*    A  12          1H2*        A  12   2.210  20.423  -5.495
  138   2H2*    A  12          2H2*        A  12   0.583  21.066  -6.014
  139   1H5*    C  13          1H5*        C  13  -1.300  19.473  -8.272
  140   2H5*    C  13          2H5*        C  13  -2.448  20.561  -9.074
  141    H4*    C  13           H4*        C  13  -3.572  19.032  -7.494
  142    H3*    C  13           H3*        C  13  -4.103  21.745  -7.613
  143    H1*    C  13           H1*        C  13  -3.843  19.935  -4.434
  144   1H4     C  13          H41         C  13   1.573  22.065  -0.904
  145   2H4     C  13          H42         C  13   0.593  20.949   0.056
  146    H5     C  13           H5         C  13   0.550  22.963  -3.098
  147    H6     C  13           H6         C  13  -1.032  22.565  -4.827
  148    H3T    C  13           H3T        C  13  -5.183  19.779  -5.810
  149   1H2*    C  13          1H2*        C  13  -2.562  22.212  -6.018
  150   2H2*    C  13          2H2*        C  13  -4.089  22.336  -5.063
  151   1H5*    G  14          1H5*        G  14  -6.322  20.864   7.874
  152   2H5*    G  14          2H5*        G  14  -7.106  19.279   8.030
  153    H4*    G  14           H4*        G  14  -8.269  20.705   6.421
  154    H3*    G  14           H3*        G  14  -7.827  18.103   5.961
  155    H1*    G  14           H1*        G  14  -6.841  20.775   3.166
  156    H8     G  14           H8         G  14  -3.954  21.489   5.443
  157    H1     G  14           H1         G  14  -2.207  19.550  -0.371
  158   1H2     G  14          H21         G  14  -5.638  18.582  -0.702
  159   2H2     G  14          H22         G  14  -4.086  18.743  -1.546
  160   1H2*    G  14          1H2*        G  14  -5.665  18.591   4.984
  161   2H2*    G  14          2H2*        G  14  -6.614  18.285   3.489
  162    H5T    G  14           H5T        G  14  -4.861  19.767   6.354
  163   1H5*    T  15          1H5*        T  15  -9.358  19.278   1.414
  164   2H5*    T  15          2H5*        T  15 -10.730  18.159   1.349
  165    H4*    T  15           H4*        T  15  -9.566  18.198  -0.760
  166    H3*    T  15           H3*        T  15 -10.152  15.811   0.562
  167   1H2*    T  15          1H2*        T  15  -7.911  15.443   1.071
  168   2H2*    T  15          2H2*        T  15  -8.001  14.509  -0.470
  169    H1*    T  15           H1*        T  15  -7.231  16.589  -1.675
  170    H3     T  15           H3         T  15  -2.779  15.727  -1.098
  171   1H5M    T  15          H51         T  15  -4.716  15.563   3.794
  172   2H5M    T  15          H52         T  15  -3.040  16.089   3.521
  173   3H5M    T  15          H53         T  15  -4.336  17.297   3.633
  174    H6     T  15           H6         T  15  -6.361  16.591   1.972
  175   1H5*    G  16          1H5*        G  16  -8.917  15.252  -4.161
  176   2H5*    G  16          2H5*        G  16 -10.076  14.043  -4.726
  177    H4*    G  16           H4*        G  16  -7.947  13.813  -5.852
  178    H3*    G  16           H3*        G  16  -9.250  11.639  -4.773
  179    H1*    G  16           H1*        G  16  -5.380  12.225  -4.904
  180    H8     G  16           H8         G  16  -6.466  12.112  -1.091
  181    H1     G  16           H1         G  16  -0.328  13.394  -2.244
  182   1H2     G  16          H21         G  16  -1.181  13.330  -5.689
  183   2H2     G  16          H22         G  16   0.048  13.764  -4.502
  184   1H2*    G  16          1H2*        G  16  -7.652  11.571  -2.949
  185   2H2*    G  16          2H2*        G  16  -6.913  10.366  -4.085
  186   1H5*    C  17          1H5*        C  17  -5.497  11.967  -7.303
  187   2H5*    C  17          2H5*        C  17  -5.386  10.792  -8.621
  188    H4*    C  17           H4*        C  17  -3.208  11.705  -7.961
  189    H3*    C  17           H3*        C  17  -3.536   9.063  -8.507
  190    H1*    C  17           H1*        C  17  -1.408  10.488  -5.842
  191   1H4     C  17          H41         C  17  -2.701   8.537   0.464
  192   2H4     C  17          H42         C  17  -1.075   9.212   0.334
  193    H5     C  17           H5         C  17  -4.164   8.388  -1.601
  194    H6     C  17           H6         C  17  -4.402   8.914  -3.911
  195   1H2*    C  17          1H2*        C  17  -3.859   8.505  -6.197
  196   2H2*    C  17          2H2*        C  17  -2.136   8.072  -6.408
  197   1H5*  3DR  18          1H5*      3DR  18  -0.835   7.943 -10.680
  198   2H5*  3DR  18          2H5*      3DR  18  -1.401   6.375 -10.089
  199   1H4*  3DR  18          1H4*      3DR  18   0.656   6.190 -11.419
  200    H3*  3DR  18           H3*      3DR  18   0.276   4.814  -9.074
  201   1H2*  3DR  18          1H2*      3DR  18   1.460   6.588  -7.635
  202   2H2*  3DR  18          2H2*      3DR  18   2.688   5.329  -7.851
  203   1H1*  3DR  18          1H1*      3DR  18   3.541   6.390  -9.850
  204   2H1*  3DR  18          2H1*      3DR  18   3.232   7.763  -8.751
  205   1H5*    T  19          1H5*        T  19   4.517   4.668  -9.193
  206   2H5*    T  19          2H5*        T  19   5.177   3.115  -9.726
  207    H4*    T  19           H4*        T  19   6.486   4.228  -7.885
  208    H3*    T  19           H3*        T  19   6.109   1.556  -8.108
  209   1H2*    T  19          1H2*        T  19   4.077   1.686  -6.835
  210   2H2*    T  19          2H2*        T  19   5.215   1.000  -5.618
  211    H1*    T  19           H1*        T  19   5.711   3.339  -4.844
  212    H3     T  19           H3         T  19   2.616   3.546  -1.656
  213   1H5M    T  19          H51         T  19  -0.084   1.823  -5.809
  214   2H5M    T  19          H52         T  19  -0.897   2.821  -4.591
  215   3H5M    T  19          H53         T  19  -0.235   3.580  -6.059
  216    H6     T  19           H6         T  19   2.361   2.835  -6.398
  217   1H5*    G  20          1H5*        G  20   7.880   2.166  -3.571
  218   2H5*    G  20          2H5*        G  20   9.035   0.827  -3.458
  219    H4*    G  20           H4*        G  20   7.784   1.010  -1.404
  220    H3*    G  20           H3*        G  20   7.883  -1.428  -2.862
  221    H1*    G  20           H1*        G  20   5.450  -0.069  -0.440
  222    H8     G  20           H8         G  20   3.228   0.066  -3.801
  223    H1     G  20           H1         G  20   0.102   0.751   1.696
  224   1H2     G  20          H21         G  20   3.243   0.342   3.324
  225   2H2     G  20          H22         G  20   1.523   0.708   3.504
  226   1H2*    G  20          1H2*        G  20   5.522  -1.381  -3.139
  227   2H2*    G  20          2H2*        G  20   5.707  -2.277  -1.552
  228   1H5*    T  21          1H5*        T  21   7.739  -1.161   1.984
  229   2H5*    T  21          2H5*        T  21   8.604  -2.571   2.617
  230    H4*    T  21           H4*        T  21   6.872  -1.760   4.164
  231    H3*    T  21           H3*        T  21   7.190  -4.442   3.516
  232   1H2*    T  21          1H2*        T  21   5.307  -4.370   2.099
  233   2H2*    T  21          2H2*        T  21   4.507  -4.991   3.592
  234    H1*    T  21           H1*        T  21   3.912  -2.545   4.151
  235    H3     T  21           H3         T  21   0.014  -2.229   1.867
  236   1H5M    T  21          H51         T  21   1.942  -3.470  -2.167
  237   2H5M    T  21          H52         T  21   3.536  -2.728  -1.943
  238   3H5M    T  21          H53         T  21   3.303  -4.454  -1.587
  239    H6     T  21           H6         T  21   4.466  -3.407   0.554
  240   1H5*    T  22          1H5*        T  22   4.147  -3.393   7.189
  241   2H5*    T  22          2H5*        T  22   4.507  -4.653   8.382
  242    H4*    T  22           H4*        T  22   2.178  -3.963   8.508
  243    H3*    T  22           H3*        T  22   2.970  -6.616   8.437
  244   1H2*    T  22          1H2*        T  22   2.259  -6.763   6.151
  245   2H2*    T  22          2H2*        T  22   0.802  -7.438   6.956
  246    H1*    T  22           H1*        T  22  -0.213  -5.021   6.827
  247    H3     T  22           H3         T  22  -2.014  -4.896   2.746
  248   1H5M    T  22          H51         T  22   2.561  -7.337   1.913
  249   2H5M    T  22          H52         T  22   1.882  -6.312   0.626
  250   3H5M    T  22          H53         T  22   3.083  -5.650   1.745
  251    H6     T  22           H6         T  22   2.370  -6.102   4.268
  252   1H5*    T  23          1H5*        T  23  -1.862  -6.077   9.111
  253   2H5*    T  23          2H5*        T  23  -2.286  -7.410  10.198
  254    H4*    T  23           H4*        T  23  -3.988  -7.117   8.554
  255    H3*    T  23           H3*        T  23  -2.470  -9.656   8.423
  256   1H2*    T  23          1H2*        T  23  -2.489  -9.761   6.436
  257   2H2*    T  23          2H2*        T  23  -4.254 -10.141   6.476
  258    H1*    T  23           H1*        T  23  -4.770  -7.769   6.171
  259    H3     T  23           H3         T  23  -4.222  -7.589   1.664
  260   1H5M    T  23          H51         T  23  -0.101 -10.215   3.440
  261   2H5M    T  23          H52         T  23   0.217  -9.231   1.988
  262   3H5M    T  23          H53         T  23   0.592  -8.606   3.640
  263    H6     T  23           H6         T  23  -1.287  -8.845   5.222
  264   1H5*    G  24          1H5*        G  24  -6.875  -9.236   7.037
  265   2H5*    G  24          2H5*        G  24  -7.839 -10.559   7.712
  266    H4*    G  24           H4*        G  24  -8.501 -10.235   5.445
  267    H3*    G  24           H3*        G  24  -7.586 -12.725   6.364
  268    H1*    G  24           H1*        G  24  -7.568 -11.272   2.920
  269    H8     G  24           H8         G  24  -3.806 -11.624   3.940
  270    H1     G  24           H1         G  24  -4.658 -10.001  -2.154
  271   1H2     G  24          H21         G  24  -8.158 -10.001  -1.468
  272   2H2     G  24          H22         G  24  -6.882  -9.774  -2.669
  273   1H2*    G  24          1H2*        G  24  -5.697 -12.568   4.908
  274   2H2*    G  24          2H2*        G  24  -6.886 -13.476   3.870
  275   1H5*    T  25          1H5*        T  25 -11.291 -12.097   3.869
  276   2H5*    T  25          2H5*        T  25 -12.551 -13.344   3.804
  277    H4*    T  25           H4*        T  25 -12.422 -11.960   1.742
  278    H3*    T  25           H3*        T  25 -12.812 -14.642   1.732
  279   1H2*    T  25          1H2*        T  25 -10.416 -15.046   1.518
  280   2H2*    T  25          2H2*        T  25 -10.980 -15.308  -0.188
  281    H1*    T  25           H1*        T  25 -10.561 -12.914  -0.636
  282    H3     T  25           H3         T  25  -6.393 -13.072  -2.145
  283   1H5M    T  25          H51         T  25  -6.250 -15.819   2.427
  284   2H5M    T  25          H52         T  25  -4.783 -15.345   1.558
  285   3H5M    T  25          H53         T  25  -5.458 -14.250   2.763
  286    H6     T  25           H6         T  25  -8.309 -14.426   2.046
  287   1H5*    G  26          1H5*        G  26 -12.052 -13.211  -4.009
  288   2H5*    G  26          2H5*        G  26 -13.536 -14.162  -3.900
  289    H4*    G  26           H4*        G  26 -12.112 -15.107  -5.591
  290    H3*    G  26           H3*        G  26 -13.261 -16.724  -3.722
  291    H1*    G  26           H1*        G  26  -9.848 -17.216  -4.920
  292    H8     G  26           H8         G  26  -9.069 -17.156  -1.327
  293    H1     G  26           H1         G  26  -4.075 -15.289  -4.824
  294   1H2     G  26          H21         G  26  -6.387 -14.941  -7.501
  295   2H2     G  26          H22         G  26  -4.698 -14.868  -7.023
  296    H3T    G  26           H3T        G  26 -11.360 -17.508  -5.685
  297   1H2*    G  26          1H2*        G  26 -11.220 -16.473  -2.311
  298   2H2*    G  26          2H2*        G  26 -11.080 -18.140  -2.993


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