*HEADER    DE NOVO PROTEIN                         31-OCT-03   1R9V              
*TITLE     NMR STRUCTURE OF A D,L-ALTERNATING DODECAMER OF NORLEUCINE            
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: BOC-(D-NLE-L-NLE)4-D-NLE(METHYL)-L-NLE-D-NLE-L-            
*COMPND   3 NLE METHYL ESTER;                                                    
*COMPND   4 CHAIN: A;                                                            
*COMPND   5 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 OTHER_DETAILS: D,L-ALTERNATING SEQUENCE AS IN GRAMICIDIN A           
*KEYWDS    BETA HELIX, ION CHANNEL                                               
*EXPDTA    NMR, 5 STRUCTURES                                                     
*AUTHOR    E.NAVARRO, B.CELDA                                                    
*REVDAT   1   02-DEC-03 1R9V    0                                              
------------------------------  
# chain1 residue1 res.number1 atom1 chain2 residue2 res.number2 atom2 minim.dist. max.dist
#     K1_force K2_force Kmax_force 

A NLE    1   HA         A NLE   1  1HB         2.000  5.000  50.00 50.00 1000.00
A NLE    1   HA         A NLE   1  1HD         2.000  5.000  50.00 50.00 1000.00
A NLE    2  1HN         A NLE   1   HA         2.000  4.000  50.00 50.00 1000.00
A NLE    2  1HN         A NLE   1  1HN         2.000  5.000  50.00 50.00 1000.00
A NLE    2  1HN         A NLE   2   HA         2.000  5.000  50.00 50.00 1000.00
A NLE    2  1HN         A NLE   2  1HG         2.000  5.000  50.00 50.00 1000.00
A NLE    2   HA         A NLE   2  1HB         2.000  5.000  50.00 50.00 1000.00
A NLE    3  1HN         A NLE   2   HA         2.000  4.000  50.00 50.00 1000.00
A NLE    3  1HN         A NLE   7   HA         2.000  5.000  50.00 50.00 1000.00
A NLE    3  1HN         A NLE   3   HA         2.000  5.000  50.00 50.00 1000.00
A NLE    3   HA         A NLE   3  1HD         2.000  4.000  50.00 50.00 1000.00
A NLE    3   HA         A NLE   3  1HG         2.000  5.000  50.00 50.00 1000.00
A NLE    3   HA         A NLE   8  1HB         2.000  5.000  50.00 50.00 1000.00
A NLE    4  1HN         A NLE   3   HA         2.000  4.000  50.00 50.00 1000.00
A NLE    5  1HN         A NLE   4   HA         2.000  3.000  50.00 50.00 1000.00
A NLE    5  1HN         A NLE   9   HA         2.000  5.000  50.00 50.00 1000.00
A NLE    5  1HN         A NLE   5   HA         2.000  3.000  50.00 50.00 1000.00
A NLE    5   HA         A NLE   9  1HB         2.000  4.000  50.00 50.00 1000.00
A NLE    6  1HN         A NLE   2   HA         2.000  5.000  50.00 50.00 1000.00
A NLE    6  1HN         A NLE   5   HA         2.000  4.000  50.00 50.00 1000.00
A NLE    6   HA         A NLE   6  1HB         2.000  4.000  50.00 50.00 1000.00
A NLE    6   HA         A NLE   1  1HD         2.000  5.000  50.00 50.00 1000.00
A NLE    7  1HN         A NLE   6   HA         2.000  3.000  50.00 50.00 1000.00
A NLE    7  1HN         A NLE   7   HA         2.000  5.000  50.00 50.00 1000.00
A NLE    7   HA         A NLE  12  1HB         2.000  5.000  50.00 50.00 1000.00
A NLE    8  1HN         A NLE   7   HA         2.000  3.000  50.00 50.00 1000.00
A NLE    8  1HN         A NLE   8   HA         2.000  5.000  50.00 50.00 1000.00
A NLE    8  1HN         A NLE   8  1HB         2.000  5.000  50.00 50.00 1000.00
A NLE    8   HA         A NLE   8  1HB         2.000  5.000  50.00 50.00 1000.00
A NLE    9   HA         A NLE   9  1HB         2.000  5.000  50.00 50.00 1000.00
A NLE    9   HA         A NLE   9  1HD         2.000  5.000  50.00 50.00 1000.00
A NLE    9   HA         A NLE  10  1HG         2.000  5.000  50.00 50.00 1000.00
A NLE    9   HA         A NLE  12  1HB         2.000  5.000  50.00 50.00 1000.00
A NLE    9   HA         A NLE  12  1HG         2.000  5.000  50.00 50.00 1000.00
A NLE   10  1HN         A NLE   9   HA         2.000  4.000  50.00 50.00 1000.00
A NLE   10  1HN         A NLE  10   HA         2.000  5.000  50.00 50.00 1000.00
A NLE   11  1HN         A NLE  10   HA         2.000  3.000  50.00 50.00 1000.00
A NLE   11  1HN         A NLE  11   HA         2.000  5.000  50.00 50.00 1000.00
A NLE   11  1HN         A NLE  11  1HB         2.000  5.000  50.00 50.00 1000.00
A NLE   11   HA         A NLE  11  1HD         2.000  5.000  50.00 50.00 1000.00
A NLE   11   HA         A NLE  11  1HG         2.000  5.000  50.00 50.00 1000.00
A NLE   12  1HN         A NLE  11   HA         2.000  3.000  50.00 50.00 1000.00
A NLE   12  1HN         A NLE  12   HA         2.000  5.000  50.00 50.00 1000.00

------------------------------
  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1    HA   DNE   1           HA       NLE   1  28.939  14.774   8.914
    2   1HN   DNE   1          1HN       NLE   1  31.149  15.122   9.829
    3   2HN   DNE   1          2HN       NLE   1  31.649  15.870   8.449
    4   1HB   DNE   1          1HB       NLE   1  28.401  15.911   6.767
    5   2HB   DNE   1          2HB       NLE   1  30.121  16.278   6.551
    6   1HG   DNE   1          1HG       NLE   1  30.618  13.827   6.577
    7   2HG   DNE   1          2HG       NLE   1  28.891  13.485   6.734
    8   1HD   DNE   1          1HD       NLE   1  30.172  15.007   4.410
    9   2HD   DNE   1          2HD       NLE   1  29.793  13.277   4.402
   10   1HE   DNE   1          1HE       NLE   1  27.374  13.834   4.776
   11   2HE   DNE   1          2HE       NLE   1  27.781  15.560   4.620
   12   3HE   DNE   1          3HE       NLE   1  28.026  14.467   3.252
   13   1HN   NLE   2          1HN       NLE   2  30.995  17.104  10.036
   14    HA   NLE   2           HA       NLE   2  29.101  19.367  10.024
   15   1HB   NLE   2          1HB       NLE   2  30.105  17.983  12.564
   16   2HB   NLE   2          2HB       NLE   2  29.274  19.546  12.494
   17   1HG   NLE   2          1HG       NLE   2  27.285  18.401  11.466
   18   2HG   NLE   2          2HG       NLE   2  28.104  16.842  11.705
   19   1HD   NLE   2          1HD       NLE   2  28.225  17.271  14.145
   20   2HD   NLE   2          2HD       NLE   2  27.387  18.820  13.914
   21   1HE   NLE   2          1HE       NLE   2  25.419  17.618  12.990
   22   2HE   NLE   2          2HE       NLE   2  26.256  16.067  13.227
   23   3HE   NLE   2          3HE       NLE   2  25.809  17.059  14.630
   24    HA   DNE   3           HA       NLE   3  33.074  21.414  10.616
   25   1HN   DNE   3          1HN       NLE   3  30.381  21.118   9.547
   26   1HB   DNE   3          1HB       NLE   3  33.229  23.327   9.172
   27   2HB   DNE   3          2HB       NLE   3  31.702  22.930   8.373
   28   1HG   DNE   3          1HG       NLE   3  30.441  23.285  10.411
   29   2HG   DNE   3          2HG       NLE   3  31.927  23.372  11.383
   30   1HD   DNE   3          1HD       NLE   3  32.626  25.393  10.201
   31   2HD   DNE   3          2HD       NLE   3  31.163  25.346   9.188
   32   1HE   DNE   3          1HE       NLE   3  30.890  26.943  11.060
   33   2HE   DNE   3          2HE       NLE   3  29.751  25.590  11.220
   34   3HE   DNE   3          3HE       NLE   3  31.214  25.647  12.230
   35   1HN   NLE   4          1HN       NLE   4  33.827  19.302  10.034
   36    HA   NLE   4           HA       NLE   4  35.365  19.205   7.599
   37   1HB   NLE   4          1HB       NLE   4  34.690  17.043   9.634
   38   2HB   NLE   4          2HB       NLE   4  35.856  16.888   8.308
   39   1HG   NLE   4          1HG       NLE   4  37.186  18.773   9.232
   40   2HG   NLE   4          2HG       NLE   4  36.014  18.965  10.544
   41   1HD   NLE   4          1HD       NLE   4  37.913  17.761  11.385
   42   2HD   NLE   4          2HD       NLE   4  36.526  16.663  11.343
   43   1HE   NLE   4          1HE       NLE   4  38.665  15.623  10.549
   44   2HE   NLE   4          2HE       NLE   4  37.408  15.586   9.305
   45   3HE   NLE   4          3HE       NLE   4  38.718  16.788   9.212
   46    HA   DNE   5           HA       NLE   5  33.444  18.014   3.934
   47   1HN   DNE   5          1HN       NLE   5  34.588  18.804   5.620
   48   1HB   DNE   5          1HB       NLE   5  32.477  15.724   5.679
   49   2HB   DNE   5          2HB       NLE   5  32.526  15.792   3.914
   50   1HG   DNE   5          1HG       NLE   5  35.058  16.138   4.108
   51   2HG   DNE   5          2HG       NLE   5  34.900  15.715   5.820
   52   1HD   DNE   5          1HD       NLE   5  34.122  13.951   3.452
   53   2HD   DNE   5          2HD       NLE   5  35.572  13.786   4.454
   54   1HE   DNE   5          1HE       NLE   5  32.688  13.413   5.373
   55   2HE   DNE   5          2HE       NLE   5  33.932  12.166   5.202
   56   3HE   DNE   5          3HE       NLE   5  34.096  13.408   6.461
   57   1HN   NLE   6          1HN       NLE   6  32.168  19.777   6.081
   58    HA   NLE   6           HA       NLE   6  29.631  19.978   4.641
   59   1HB   NLE   6          1HB       NLE   6  29.168  18.467   6.609
   60   2HB   NLE   6          2HB       NLE   6  29.720  19.744   7.682
   61   1HG   NLE   6          1HG       NLE   6  27.268  19.584   7.559
   62   2HG   NLE   6          2HG       NLE   6  27.829  21.165   7.034
   63   1HD   NLE   6          1HD       NLE   6  26.000  20.304   5.640
   64   2HD   NLE   6          2HD       NLE   6  27.452  20.573   4.677
   65   1HE   NLE   6          1HE       NLE   6  27.933  18.148   4.679
   66   2HE   NLE   6          2HE       NLE   6  26.574  17.863   5.793
   67   3HE   NLE   6          3HE       NLE   6  26.272  18.427   4.136
   68    HA   DNE   7           HA       NLE   7  31.970  23.748   5.958
   69   1HN   DNE   7          1HN       NLE   7  31.644  21.423   4.124
   70   1HB   DNE   7          1HB       NLE   7  31.804  25.347   4.223
   71   2HB   DNE   7          2HB       NLE   7  31.572  24.137   2.973
   72   1HG   DNE   7          1HG       NLE   7  29.378  23.515   3.934
   73   2HG   DNE   7          2HG       NLE   7  29.623  24.682   5.252
   74   1HD   DNE   7          1HD       NLE   7  29.697  26.529   3.593
   75   2HD   DNE   7          2HD       NLE   7  29.492  25.358   2.273
   76   1HE   DNE   7          1HE       NLE   7  27.342  26.433   2.852
   77   2HE   DNE   7          2HE       NLE   7  27.288  24.692   3.200
   78   3HE   DNE   7          3HE       NLE   7  27.493  25.859   4.526
   79   1HN   NLE   8          1HN       NLE   8  33.856  22.558   6.535
   80    HA   NLE   8           HA       NLE   8  36.128  23.342   4.977
   81   1HB   NLE   8          1HB       NLE   8  35.837  21.396   7.304
   82   2HB   NLE   8          2HB       NLE   8  37.387  21.922   6.640
   83   1HG   NLE   8          1HG       NLE   8  36.958  24.230   7.275
   84   2HG   NLE   8          2HG       NLE   8  35.292  23.856   7.733
   85   1HD   NLE   8          1HD       NLE   8  36.656  24.064   9.723
   86   2HD   NLE   8          2HD       NLE   8  36.071  22.401   9.564
   87   1HE   NLE   8          1HE       NLE   8  38.468  22.554  10.268
   88   2HE   NLE   8          2HE       NLE   8  38.276  21.667   8.750
   89   3HE   NLE   8          3HE       NLE   8  38.854  23.351   8.730
   90    HA   DNM   9           HA       NLE   9  37.506  20.360   1.825
   91    HC1  DNM   9           HC1      CH3  13  37.456  23.093   3.037
   92    HC2  DNM   9           HC2      CH3  13  38.237  22.435   4.491
   93    HC3  DNM   9           HC3      CH3  13  38.685  21.827   2.909
   94   1HB   DNM   9          1HB       NLE   9  37.139  18.013   2.383
   95   2HB   DNM   9          2HB       NLE   9  36.386  18.454   3.917
   96   1HG   DNM   9          1HG       NLE   9  39.256  19.030   3.086
   97   2HG   DNM   9          2HG       NLE   9  38.550  19.540   4.627
   98   1HD   DNM   9          1HD       NLE   9  38.736  16.630   3.731
   99   2HD   DNM   9          2HD       NLE   9  39.944  17.452   4.730
  100   1HE   DNM   9          1HE       NLE   9  38.446  16.192   6.171
  101   2HE   DNM   9          2HE       NLE   9  38.214  17.927   6.457
  102   3HE   DNM   9          3HE       NLE   9  37.026  17.009   5.506
  103   1HN   NLE  10          1HN       NLE  10  34.887  18.317   2.439
  104    HA   NLE  10           HA       NLE  10  33.679  19.226   0.034
  105   1HB   NLE  10          1HB       NLE  10  32.254  17.505   2.087
  106   2HB   NLE  10          2HB       NLE  10  31.977  17.651   0.357
  107   1HG   NLE  10          1HG       NLE  10  34.416  16.825   0.037
  108   2HG   NLE  10          2HG       NLE  10  34.400  16.440   1.759
  109   1HD   NLE  10          1HD       NLE  10  33.893  14.427   0.632
  110   2HD   NLE  10          2HD       NLE  10  32.397  14.969   1.407
  111   1HE   NLE  10          1HE       NLE  10  31.547  15.780  -0.774
  112   2HE   NLE  10          2HE       NLE  10  33.108  15.398  -1.539
  113   3HE   NLE  10          3HE       NLE  10  32.072  14.098  -0.919
  114    HA   DNE  11           HA       NLE  11  31.073  22.327   1.879
  115   1HN   DNE  11          1HN       NLE  11  32.061  20.634  -0.381
  116   1HB   DNE  11          1HB       NLE  11  29.302  23.021   0.327
  117   2HB   DNE  11          2HB       NLE  11  29.908  21.881  -0.890
  118   1HG   DNE  11          1HG       NLE  11  29.414  19.978   0.600
  119   2HG   DNE  11          2HG       NLE  11  29.012  21.084   1.922
  120   1HD   DNE  11          1HD       NLE  11  26.977  20.207   0.953
  121   2HD   DNE  11          2HD       NLE  11  27.075  21.946   0.638
  122   1HE   DNE  11          1HE       NLE  11  27.840  19.761  -1.361
  123   2HE   DNE  11          2HE       NLE  11  26.289  20.624  -1.336
  124   3HE   DNE  11          3HE       NLE  11  27.780  21.510  -1.688
  125   1HN   NLE  12          1HN       NLE  12  33.500  22.983   1.637
  126    HXT  NLE  12           HH       OHH  14  34.879  22.167  -0.367
  127    HA   NLE  12           HA       NLE  12  33.783  25.395   0.151
  128   1HB   NLE  12          1HB       NLE  12  35.131  24.782   2.180
  129   2HB   NLE  12          2HB       NLE  12  35.899  23.493   1.263
  130   1HG   NLE  12          1HG       NLE  12  37.389  25.351   1.426
  131   2HG   NLE  12          2HG       NLE  12  36.928  25.148  -0.266
  132   1HD   NLE  12          1HD       NLE  12  35.345  27.031  -0.101
  133   2HD   NLE  12          2HD       NLE  12  35.662  27.173   1.643
  134   1HE   NLE  12          1HE       NLE  12  38.032  27.733   1.158
  135   2HE   NLE  12          2HE       NLE  12  37.712  27.569  -0.585
  136   3HE   NLE  12          3HE       NLE  12  36.924  28.859   0.346
  Start of MODEL    2
    1    HA   DNE   1           HA       NLE   1  29.276  14.592   9.009
    2   1HN   DNE   1          1HN       NLE   1  31.449  15.098   9.924
    3   2HN   DNE   1          2HN       NLE   1  31.912  15.833   8.525
    4   1HB   DNE   1          1HB       NLE   1  30.242  16.217   6.624
    5   2HB   DNE   1          2HB       NLE   1  30.247  14.451   6.690
    6   1HG   DNE   1          1HG       NLE   1  27.780  14.455   7.065
    7   2HG   DNE   1          2HG       NLE   1  27.767  16.214   6.828
    8   1HD   DNE   1          1HD       NLE   1  28.719  15.937   4.567
    9   2HD   DNE   1          2HD       NLE   1  28.739  14.175   4.784
   10   1HE   DNE   1          1HE       NLE   1  26.270  14.181   5.056
   11   2HE   DNE   1          2HE       NLE   1  26.251  15.947   4.844
   12   3HE   DNE   1          3HE       NLE   1  26.752  14.896   3.503
   13   1HN   NLE   2          1HN       NLE   2  31.248  17.121   9.962
   14    HA   NLE   2           HA       NLE   2  29.193  19.224  10.074
   15   1HB   NLE   2          1HB       NLE   2  30.363  17.887  12.568
   16   2HB   NLE   2          2HB       NLE   2  29.442  19.399  12.541
   17   1HG   NLE   2          1HG       NLE   2  27.487  18.141  11.573
   18   2HG   NLE   2          2HG       NLE   2  28.403  16.634  11.788
   19   1HD   NLE   2          1HD       NLE   2  28.582  17.082  14.221
   20   2HD   NLE   2          2HD       NLE   2  27.646  18.578  14.013
   21   1HE   NLE   2          1HE       NLE   2  26.200  16.731  14.788
   22   2HE   NLE   2          2HE       NLE   2  25.722  17.258  13.160
   23   3HE   NLE   2          3HE       NLE   2  26.657  15.760  13.374
   24    HA   DNE   3           HA       NLE   3  33.056  21.496  10.554
   25   1HN   DNE   3          1HN       NLE   3  30.365  21.036   9.523
   26   1HB   DNE   3          1HB       NLE   3  33.053  23.443   9.111
   27   2HB   DNE   3          2HB       NLE   3  31.610  22.886   8.268
   28   1HG   DNE   3          1HG       NLE   3  31.058  24.646   9.841
   29   2HG   DNE   3          2HG       NLE   3  30.257  23.145  10.312
   30   1HD   DNE   3          1HD       NLE   3  31.933  22.766  12.080
   31   2HD   DNE   3          2HD       NLE   3  32.861  24.182  11.535
   32   1HE   DNE   3          1HE       NLE   3  31.470  24.707  13.513
   33   2HE   DNE   3          2HE       NLE   3  30.940  25.648  12.103
   34   3HE   DNE   3          3HE       NLE   3  30.008  24.226  12.626
   35   1HN   NLE   4          1HN       NLE   4  33.920  19.453  10.009
   36    HA   NLE   4           HA       NLE   4  35.407  19.357   7.544
   37   1HB   NLE   4          1HB       NLE   4  34.867  17.226   9.650
   38   2HB   NLE   4          2HB       NLE   4  36.010  17.082   8.303
   39   1HG   NLE   4          1HG       NLE   4  37.284  19.040   9.145
   40   2HG   NLE   4          2HG       NLE   4  36.131  19.229  10.473
   41   1HD   NLE   4          1HD       NLE   4  38.094  18.125  11.308
   42   2HD   NLE   4          2HD       NLE   4  36.745  16.979  11.339
   43   1HE   NLE   4          1HE       NLE   4  38.878  17.103   9.148
   44   2HE   NLE   4          2HE       NLE   4  38.902  15.987  10.528
   45   3HE   NLE   4          3HE       NLE   4  37.616  15.859   9.321
   46    HA   DNE   5           HA       NLE   5  33.496  17.958   3.954
   47   1HN   DNE   5          1HN       NLE   5  34.617  18.858   5.595
   48   1HB   DNE   5          1HB       NLE   5  32.614  15.710   5.808
   49   2HB   DNE   5          2HB       NLE   5  32.606  15.712   4.044
   50   1HG   DNE   5          1HG       NLE   5  35.109  16.037   4.077
   51   2HG   DNE   5          2HG       NLE   5  35.064  15.849   5.843
   52   1HD   DNE   5          1HD       NLE   5  34.061  13.600   5.586
   53   2HD   DNE   5          2HD       NLE   5  34.116  13.775   3.819
   54   1HE   DNE   5          1HE       NLE   5  36.046  12.468   4.638
   55   2HE   DNE   5          2HE       NLE   5  36.590  13.997   3.916
   56   3HE   DNE   5          3HE       NLE   5  36.535  13.817   5.685
   57   1HN   NLE   6          1HN       NLE   6  32.165  19.754   6.075
   58    HA   NLE   6           HA       NLE   6  29.602  19.811   4.660
   59   1HB   NLE   6          1HB       NLE   6  29.250  18.322   6.674
   60   2HB   NLE   6          2HB       NLE   6  29.729  19.668   7.706
   61   1HG   NLE   6          1HG       NLE   6  27.318  19.396   7.646
   62   2HG   NLE   6          2HG       NLE   6  27.731  20.951   6.917
   63   1HD   NLE   6          1HD       NLE   6  27.382  20.041   4.666
   64   2HD   NLE   6          2HD       NLE   6  27.182  18.401   5.323
   65   1HE   NLE   6          1HE       NLE   6  25.005  19.445   4.782
   66   2HE   NLE   6          2HE       NLE   6  25.143  19.139   6.526
   67   3HE   NLE   6          3HE       NLE   6  25.362  20.787   5.890
   68    HA   DNE   7           HA       NLE   7  31.779  23.715   5.844
   69   1HN   DNE   7          1HN       NLE   7  31.542  21.326   4.083
   70   1HB   DNE   7          1HB       NLE   7  31.506  25.257   4.077
   71   2HB   DNE   7          2HB       NLE   7  31.334  24.009   2.855
   72   1HG   DNE   7          1HG       NLE   7  29.181  23.290   3.843
   73   2HG   DNE   7          2HG       NLE   7  29.367  24.500   5.132
   74   1HD   DNE   7          1HD       NLE   7  29.332  26.307   3.429
   75   2HD   DNE   7          2HD       NLE   7  29.191  25.096   2.137
   76   1HE   DNE   7          1HE       NLE   7  26.985  26.061   2.698
   77   2HE   DNE   7          2HE       NLE   7  27.030  24.329   3.085
   78   3HE   DNE   7          3HE       NLE   7  27.170  25.535   4.384
   79   1HN   NLE   8          1HN       NLE   8  33.716  22.594   6.423
   80    HA   NLE   8           HA       NLE   8  35.933  23.444   4.818
   81   1HB   NLE   8          1HB       NLE   8  35.760  21.544   7.193
   82   2HB   NLE   8          2HB       NLE   8  37.275  22.127   6.497
   83   1HG   NLE   8          1HG       NLE   8  36.741  24.427   7.085
   84   2HG   NLE   8          2HG       NLE   8  35.103  23.980   7.578
   85   1HD   NLE   8          1HD       NLE   8  36.482  24.301   9.540
   86   2HD   NLE   8          2HD       NLE   8  35.981  22.608   9.427
   87   1HE   NLE   8          1HE       NLE   8  38.376  22.898  10.091
   88   2HE   NLE   8          2HE       NLE   8  38.209  21.969   8.595
   89   3HE   NLE   8          3HE       NLE   8  38.700  23.680   8.531
   90    HA   DNM   9           HA       NLE   9  37.397  20.470   1.719
   91    HC1  DNM   9           HC1      CH3  13  38.063  22.624   4.326
   92    HC2  DNM   9           HC2      CH3  13  38.528  21.992   2.759
   93    HC3  DNM   9           HC3      CH3  13  37.243  23.204   2.859
   94   1HB   DNM   9          1HB       NLE   9  37.151  18.112   2.315
   95   2HB   DNM   9          2HB       NLE   9  36.398  18.542   3.854
   96   1HG   DNM   9          1HG       NLE   9  39.217  19.289   2.978
   97   2HG   DNM   9          2HG       NLE   9  38.500  19.718   4.539
   98   1HD   DNM   9          1HD       NLE   9  38.912  16.854   3.566
   99   2HD   DNM   9          2HD       NLE   9  40.033  17.743   4.608
  100   1HE   DNM   9          1HE       NLE   9  38.232  18.016   6.317
  101   2HE   DNM   9          2HE       NLE   9  37.158  17.013   5.316
  102   3HE   DNM   9          3HE       NLE   9  38.638  16.320   5.992
  103   1HN   NLE  10          1HN       NLE  10  34.891  18.289   2.383
  104    HA   NLE  10           HA       NLE  10  33.568  19.100   0.003
  105   1HB   NLE  10          1HB       NLE  10  32.273  17.420   2.170
  106   2HB   NLE  10          2HB       NLE  10  31.902  17.464   0.458
  107   1HG   NLE  10          1HG       NLE  10  34.488  16.395   1.692
  108   2HG   NLE  10          2HG       NLE  10  33.148  15.449   1.041
  109   1HD   NLE  10          1HD       NLE  10  33.543  16.470  -1.213
  110   2HD   NLE  10          2HD       NLE  10  34.955  17.325  -0.553
  111   1HE   NLE  10          1HE       NLE  10  35.644  15.254  -1.686
  112   2HE   NLE  10          2HE       NLE  10  35.994  15.158   0.052
  113   3HE   NLE  10          3HE       NLE  10  34.591  14.298  -0.624
  114    HA   DNE  11           HA       NLE  11  30.894  22.139   1.842
  115   1HN   DNE  11          1HN       NLE  11  31.873  20.417  -0.400
  116   1HB   DNE  11          1HB       NLE  11  29.061  22.731   0.310
  117   2HB   DNE  11          2HB       NLE  11  29.656  21.551  -0.873
  118   1HG   DNE  11          1HG       NLE  11  29.316  19.722   0.780
  119   2HG   DNE  11          2HG       NLE  11  28.792  20.908   1.992
  120   1HD   DNE  11          1HD       NLE  11  26.878  21.543   0.539
  121   2HD   DNE  11          2HD       NLE  11  27.407  20.357  -0.673
  122   1HE   DNE  11          1HE       NLE  11  25.599  19.435   0.737
  123   2HE   DNE  11          2HE       NLE  11  27.106  18.530   0.990
  124   3HE   DNE  11          3HE       NLE  11  26.569  19.721   2.196
  125   1HN   NLE  12          1HN       NLE  12  33.273  22.899   1.530
  126    HXT  NLE  12           HH       OHH  14  34.647  22.081  -0.476
  127    HA   NLE  12           HA       NLE  12  33.419  25.272  -0.036
  128   1HB   NLE  12          1HB       NLE  12  34.829  24.789   1.985
  129   2HB   NLE  12          2HB       NLE  12  35.638  23.504   1.098
  130   1HG   NLE  12          1HG       NLE  12  37.043  25.435   1.174
  131   2HG   NLE  12          2HG       NLE  12  36.569  25.148  -0.503
  132   1HD   NLE  12          1HD       NLE  12  34.902  26.961  -0.382
  133   2HD   NLE  12          2HD       NLE  12  35.237  27.183   1.351
  134   1HE   NLE  12          1HE       NLE  12  37.572  27.832   0.808
  135   2HE   NLE  12          2HE       NLE  12  37.235  27.588  -0.923
  136   3HE   NLE  12          3HE       NLE  12  36.402  28.875  -0.026
  Start of MODEL    3
    1    HA   DNE   1           HA       NLE   1  27.781  15.385   9.061
    2   1HN   DNE   1          1HN       NLE   1  29.735  14.115   9.584
    3   2HN   DNE   1          2HN       NLE   1  29.395  15.143  10.811
    4   1HB   DNE   1          1HB       NLE   1  28.507  16.344   6.914
    5   2HB   DNE   1          2HB       NLE   1  30.209  16.177   7.391
    6   1HG   DNE   1          1HG       NLE   1  29.907  13.700   7.464
    7   2HG   DNE   1          2HG       NLE   1  28.188  13.908   7.052
    8   1HD   DNE   1          1HD       NLE   1  28.908  15.081   4.924
    9   2HD   DNE   1          2HD       NLE   1  30.585  14.709   5.343
   10   1HE   DNE   1          1HE       NLE   1  28.385  12.644   4.889
   11   2HE   DNE   1          2HE       NLE   1  29.698  13.041   3.761
   12   3HE   DNE   1          3HE       NLE   1  30.072  12.279   5.322
   13   1HN   NLE   2          1HN       NLE   2  30.521  17.305  10.121
   14    HA   NLE   2           HA       NLE   2  29.217  19.901   9.642
   15   1HB   NLE   2          1HB       NLE   2  29.911  18.888  12.446
   16   2HB   NLE   2          2HB       NLE   2  29.497  20.555  12.019
   17   1HG   NLE   2          1HG       NLE   2  27.251  19.745  11.218
   18   2HG   NLE   2          2HG       NLE   2  27.662  18.130  11.836
   19   1HD   NLE   2          1HD       NLE   2  27.971  19.071  14.109
   20   2HD   NLE   2          2HD       NLE   2  27.539  20.683  13.500
   21   1HE   NLE   2          1HE       NLE   2  25.597  19.591  14.568
   22   2HE   NLE   2          2HE       NLE   2  25.302  19.832  12.833
   23   3HE   NLE   2          3HE       NLE   2  25.733  18.220  13.448
   24    HA   DNE   3           HA       NLE   3  33.476  21.083  10.339
   25   1HN   DNE   3          1HN       NLE   3  30.894  21.255   8.953
   26   1HB   DNE   3          1HB       NLE   3  34.089  23.000   9.042
   27   2HB   DNE   3          2HB       NLE   3  32.709  22.805   7.975
   28   1HG   DNE   3          1HG       NLE   3  32.355  24.627   9.577
   29   2HG   DNE   3          2HG       NLE   3  31.144  23.360   9.751
   30   1HD   DNE   3          1HD       NLE   3  31.871  24.187  11.927
   31   2HD   DNE   3          2HD       NLE   3  32.307  22.487  11.759
   32   1HE   DNE   3          1HE       NLE   3  34.115  23.867  12.790
   33   2HE   DNE   3          2HE       NLE   3  34.659  23.128  11.277
   34   3HE   DNE   3          3HE       NLE   3  34.202  24.848  11.314
   35   1HN   NLE   4          1HN       NLE   4  34.370  19.125   9.845
   36    HA   NLE   4           HA       NLE   4  35.792  18.866   7.381
   37   1HB   NLE   4          1HB       NLE   4  35.149  16.804   9.531
   38   2HB   NLE   4          2HB       NLE   4  36.273  16.567   8.182
   39   1HG   NLE   4          1HG       NLE   4  37.664  18.462   8.972
   40   2HG   NLE   4          2HG       NLE   4  36.531  18.755  10.299
   41   1HD   NLE   4          1HD       NLE   4  38.428  17.556  11.157
   42   2HD   NLE   4          2HD       NLE   4  37.013  16.495  11.220
   43   1HE   NLE   4          1HE       NLE   4  39.102  15.353  10.429
   44   2HE   NLE   4          2HE       NLE   4  37.806  15.275   9.228
   45   3HE   NLE   4          3HE       NLE   4  39.142  16.434   9.023
   46    HA   DNE   5           HA       NLE   5  33.638  17.680   3.828
   47   1HN   DNE   5          1HN       NLE   5  34.835  18.545   5.455
   48   1HB   DNE   5          1HB       NLE   5  32.806  15.392   5.645
   49   2HB   DNE   5          2HB       NLE   5  32.683  15.471   3.885
   50   1HG   DNE   5          1HG       NLE   5  35.195  15.733   3.775
   51   2HG   DNE   5          2HG       NLE   5  35.246  15.455   5.530
   52   1HD   DNE   5          1HD       NLE   5  34.160  13.251   5.221
   53   2HD   DNE   5          2HD       NLE   5  34.117  13.517   3.464
   54   1HE   DNE   5          1HE       NLE   5  36.049  12.114   4.100
   55   2HE   DNE   5          2HE       NLE   5  36.598  13.661   3.424
   56   3HE   DNE   5          3HE       NLE   5  36.641  13.392   5.181
   57   1HN   NLE   6          1HN       NLE   6  32.539  19.526   5.916
   58    HA   NLE   6           HA       NLE   6  30.102  19.934   4.489
   59   1HB   NLE   6          1HB       NLE   6  29.230  18.261   6.032
   60   2HB   NLE   6          2HB       NLE   6  29.838  19.168   7.418
   61   1HG   NLE   6          1HG       NLE   6  27.393  19.381   7.036
   62   2HG   NLE   6          2HG       NLE   6  28.190  20.949   6.992
   63   1HD   NLE   6          1HD       NLE   6  28.089  20.982   4.541
   64   2HD   NLE   6          2HD       NLE   6  27.464  19.315   4.515
   65   1HE   NLE   6          1HE       NLE   6  25.431  20.079   5.717
   66   2HE   NLE   6          2HE       NLE   6  26.077  21.736   5.759
   67   3HE   NLE   6          3HE       NLE   6  25.660  20.981   4.205
   68    HA   DNE   7           HA       NLE   7  31.693  23.777   6.243
   69   1HN   DNE   7          1HN       NLE   7  31.868  21.570   4.196
   70   1HB   DNE   7          1HB       NLE   7  31.451  25.365   4.456
   71   2HB   DNE   7          2HB       NLE   7  31.568  24.097   3.235
   72   1HG   DNE   7          1HG       NLE   7  29.436  23.100   4.064
   73   2HG   DNE   7          2HG       NLE   7  29.347  24.355   5.314
   74   1HD   DNE   7          1HD       NLE   7  29.209  26.095   3.558
   75   2HD   DNE   7          2HD       NLE   7  29.378  24.856   2.297
   76   1HE   DNE   7          1HE       NLE   7  27.096  25.025   4.320
   77   2HE   DNE   7          2HE       NLE   7  27.009  25.487   2.607
   78   3HE   DNE   7          3HE       NLE   7  27.268  23.788   3.053
   79   1HN   NLE   8          1HN       NLE   8  33.760  21.669   5.690
   80    HA   NLE   8           HA       NLE   8  35.988  23.212   4.470
   81   1HB   NLE   8          1HB       NLE   8  36.003  21.458   6.972
   82   2HB   NLE   8          2HB       NLE   8  37.467  21.984   6.140
   83   1HG   NLE   8          1HG       NLE   8  36.897  24.344   6.519
   84   2HG   NLE   8          2HG       NLE   8  35.379  23.880   7.302
   85   1HD   NLE   8          1HD       NLE   8  36.663  22.647   9.052
   86   2HD   NLE   8          2HD       NLE   8  38.179  23.153   8.279
   87   1HE   NLE   8          1HE       NLE   8  37.609  24.623  10.188
   88   2HE   NLE   8          2HE       NLE   8  37.585  25.532   8.663
   89   3HE   NLE   8          3HE       NLE   8  36.058  25.031   9.424
   90    HA   DNM   9           HA       NLE   9  37.366  20.156   1.433
   91    HC1  DNM   9           HC1      CH3  13  37.329  22.861   2.457
   92    HC2  DNM   9           HC2      CH3  13  38.111  22.397   3.982
   93    HC3  DNM   9           HC3      CH3  13  38.591  21.621   2.489
   94   1HB   DNM   9          1HB       NLE   9  37.022  17.825   2.015
   95   2HB   DNM   9          2HB       NLE   9  36.322  18.266   3.574
   96   1HG   DNM   9          1HG       NLE   9  39.157  18.826   2.622
   97   2HG   DNM   9          2HG       NLE   9  38.520  19.388   4.174
   98   1HD   DNM   9          1HD       NLE   9  38.603  16.447   3.379
   99   2HD   DNM   9          2HD       NLE   9  39.908  17.272   4.244
  100   1HE   DNM   9          1HE       NLE   9  38.466  16.102   5.834
  101   2HE   DNM   9          2HE       NLE   9  38.367  17.854   6.090
  102   3HE   DNM   9          3HE       NLE   9  37.048  16.996   5.268
  103   1HN   NLE  10          1HN       NLE  10  34.718  18.159   2.229
  104    HA   NLE  10           HA       NLE  10  33.273  19.138  -0.039
  105   1HB   NLE  10          1HB       NLE  10  32.064  17.461   2.172
  106   2HB   NLE  10          2HB       NLE  10  31.544  17.594   0.504
  107   1HG   NLE  10          1HG       NLE  10  34.151  16.317   1.466
  108   2HG   NLE  10          2HG       NLE  10  32.699  15.485   0.906
  109   1HD   NLE  10          1HD       NLE  10  32.964  16.563  -1.339
  110   2HD   NLE  10          2HD       NLE  10  34.482  17.301  -0.781
  111   1HE   NLE  10          1HE       NLE  10  33.912  14.308  -0.916
  112   2HE   NLE  10          2HE       NLE  10  34.930  15.235  -2.037
  113   3HE   NLE  10          3HE       NLE  10  35.423  15.051  -0.340
  114    HA   DNE  11           HA       NLE  11  30.431  21.871   2.208
  115   1HN   DNE  11          1HN       NLE  11  31.037  20.027  -0.010
  116   1HB   DNE  11          1HB       NLE  11  28.604  22.598   0.766
  117   2HB   DNE  11          2HB       NLE  11  29.220  21.604  -0.567
  118   1HG   DNE  11          1HG       NLE  11  28.792  19.548   0.707
  119   2HG   DNE  11          2HG       NLE  11  28.429  20.487   2.161
  120   1HD   DNE  11          1HD       NLE  11  26.371  19.685   1.172
  121   2HD   DNE  11          2HD       NLE  11  26.428  21.451   1.070
  122   1HE   DNE  11          1HE       NLE  11  27.049  21.318  -1.317
  123   2HE   DNE  11          2HE       NLE  11  27.144  19.543  -1.211
  124   3HE   DNE  11          3HE       NLE  11  25.585  20.369  -1.021
  125   1HN   NLE  12          1HN       NLE  12  32.956  22.403   1.708
  126    HXT  NLE  12           HH       OHH  14  34.324  22.070  -0.465
  127    HA   NLE  12           HA       NLE  12  32.993  25.078   0.648
  128   1HB   NLE  12          1HB       NLE  12  34.536  24.157   2.437
  129   2HB   NLE  12          2HB       NLE  12  35.358  23.233   1.190
  130   1HG   NLE  12          1HG       NLE  12  36.669  25.121   1.594
  131   2HG   NLE  12          2HG       NLE  12  35.923  25.386   0.013
  132   1HD   NLE  12          1HD       NLE  12  34.255  26.910   1.039
  133   2HD   NLE  12          2HD       NLE  12  34.911  26.561   2.653
  134   1HE   NLE  12          1HE       NLE  12  36.433  27.873   0.353
  135   2HE   NLE  12          2HE       NLE  12  35.762  28.708   1.769
  136   3HE   NLE  12          3HE       NLE  12  37.087  27.543   1.975
  Start of MODEL    4
    1    HA   DNE   1           HA       NLE   1  27.591  15.176   9.941
    2   1HN   DNE   1          1HN       NLE   1  29.112  14.260  11.526
    3   2HN   DNE   1          2HN       NLE   1  28.467  15.642  12.119
    4   1HB   DNE   1          1HB       NLE   1  30.466  15.568   8.997
    5   2HB   DNE   1          2HB       NLE   1  29.722  13.976   9.232
    6   1HG   DNE   1          1HG       NLE   1  28.020  14.434   7.561
    7   2HG   DNE   1          2HG       NLE   1  28.590  16.102   7.360
    8   1HD   DNE   1          1HD       NLE   1  30.763  15.308   6.546
    9   2HD   DNE   1          2HD       NLE   1  30.263  13.619   6.778
   10   1HE   DNE   1          1HE       NLE   1  28.914  15.620   4.903
   11   2HE   DNE   1          2HE       NLE   1  30.027  14.330   4.411
   12   3HE   DNE   1          3HE       NLE   1  28.449  13.917   5.117
   13   1HN   NLE   2          1HN       NLE   2  30.235  17.373  10.842
   14    HA   NLE   2           HA       NLE   2  29.104  19.676   9.392
   15   1HB   NLE   2          1HB       NLE   2  29.568  19.632  12.414
   16   2HB   NLE   2          2HB       NLE   2  29.246  21.071  11.433
   17   1HG   NLE   2          1HG       NLE   2  27.035  20.072  10.764
   18   2HG   NLE   2          2HG       NLE   2  27.341  18.735  11.894
   19   1HD   NLE   2          1HD       NLE   2  27.517  20.351  13.769
   20   2HD   NLE   2          2HD       NLE   2  27.189  21.688  12.646
   21   1HE   NLE   2          1HE       NLE   2  25.136  21.016  13.845
   22   2HE   NLE   2          2HE       NLE   2  24.977  20.692  12.106
   23   3HE   NLE   2          3HE       NLE   2  25.304  19.357  13.235
   24    HA   DNE   3           HA       NLE   3  33.396  20.847  10.264
   25   1HN   DNE   3          1HN       NLE   3  30.829  21.140   8.853
   26   1HB   DNE   3          1HB       NLE   3  34.093  22.745   8.981
   27   2HB   DNE   3          2HB       NLE   3  32.696  22.626   7.924
   28   1HG   DNE   3          1HG       NLE   3  32.442  24.444   9.552
   29   2HG   DNE   3          2HG       NLE   3  31.172  23.235   9.712
   30   1HD   DNE   3          1HD       NLE   3  31.942  23.993  11.897
   31   2HD   DNE   3          2HD       NLE   3  32.297  22.277  11.703
   32   1HE   DNE   3          1HE       NLE   3  34.172  23.549  12.749
   33   2HE   DNE   3          2HE       NLE   3  34.676  22.818  11.219
   34   3HE   DNE   3          3HE       NLE   3  34.298  24.555  11.293
   35   1HN   NLE   4          1HN       NLE   4  34.129  18.815   9.745
   36    HA   NLE   4           HA       NLE   4  35.688  18.626   7.354
   37   1HB   NLE   4          1HB       NLE   4  34.874  16.414   9.283
   38   2HB   NLE   4          2HB       NLE   4  36.202  16.353   8.121
   39   1HG   NLE   4          1HG       NLE   4  36.012  18.200  10.552
   40   2HG   NLE   4          2HG       NLE   4  37.026  16.766  10.376
   41   1HD   NLE   4          1HD       NLE   4  38.222  17.878   8.465
   42   2HD   NLE   4          2HD       NLE   4  37.280  19.355   8.778
   43   1HE   NLE   4          1HE       NLE   4  39.477  19.485   9.866
   44   2HE   NLE   4          2HE       NLE   4  38.182  19.454  11.081
   45   3HE   NLE   4          3HE       NLE   4  39.144  17.991  10.767
   46    HA   DNE   5           HA       NLE   5  33.699  17.697   3.634
   47   1HN   DNE   5          1HN       NLE   5  34.839  18.434   5.358
   48   1HB   DNE   5          1HB       NLE   5  32.806  15.278   5.244
   49   2HB   DNE   5          2HB       NLE   5  32.761  15.482   3.494
   50   1HG   DNE   5          1HG       NLE   5  35.267  15.749   3.498
   51   2HG   DNE   5          2HG       NLE   5  35.257  15.369   5.236
   52   1HD   DNE   5          1HD       NLE   5  34.199  13.182   4.757
   53   2HD   DNE   5          2HD       NLE   5  34.217  13.550   3.019
   54   1HE   DNE   5          1HE       NLE   5  36.136  12.122   3.641
   55   2HE   DNE   5          2HE       NLE   5  36.697  13.710   3.078
   56   3HE   DNE   5          3HE       NLE   5  36.678  13.337   4.817
   57   1HN   NLE   6          1HN       NLE   6  32.536  19.406   5.763
   58    HA   NLE   6           HA       NLE   6  30.016  19.784   4.445
   59   1HB   NLE   6          1HB       NLE   6  29.392  17.948   6.029
   60   2HB   NLE   6          2HB       NLE   6  29.956  18.925   7.370
   61   1HG   NLE   6          1HG       NLE   6  27.490  18.912   7.101
   62   2HG   NLE   6          2HG       NLE   6  28.145  20.540   7.010
   63   1HD   NLE   6          1HD       NLE   6  26.371  20.153   5.366
   64   2HD   NLE   6          2HD       NLE   6  27.887  20.555   4.563
   65   1HE   NLE   6          1HE       NLE   6  28.243  18.159   4.009
   66   2HE   NLE   6          2HE       NLE   6  26.797  17.720   4.948
   67   3HE   NLE   6          3HE       NLE   6  26.641  18.679   3.462
   68    HA   DNE   7           HA       NLE   7  31.571  23.601   6.267
   69   1HN   DNE   7          1HN       NLE   7  31.808  21.440   4.175
   70   1HB   DNE   7          1HB       NLE   7  31.357  25.223   4.510
   71   2HB   DNE   7          2HB       NLE   7  31.459  23.978   3.263
   72   1HG   DNE   7          1HG       NLE   7  29.330  22.967   4.137
   73   2HG   DNE   7          2HG       NLE   7  29.233  24.261   5.339
   74   1HD   DNE   7          1HD       NLE   7  29.222  24.631   2.299
   75   2HD   DNE   7          2HD       NLE   7  27.792  24.622   3.342
   76   1HE   DNE   7          1HE       NLE   7  30.044  26.680   3.385
   77   2HE   DNE   7          2HE       NLE   7  28.371  26.917   2.866
   78   3HE   DNE   7          3HE       NLE   7  28.723  26.607   4.577
   79   1HN   NLE   8          1HN       NLE   8  33.684  21.544   5.660
   80    HA   NLE   8           HA       NLE   8  35.876  23.162   4.483
   81   1HB   NLE   8          1HB       NLE   8  35.921  21.392   6.976
   82   2HB   NLE   8          2HB       NLE   8  37.384  21.907   6.135
   83   1HG   NLE   8          1HG       NLE   8  36.826  24.273   6.505
   84   2HG   NLE   8          2HG       NLE   8  35.317  23.818   7.310
   85   1HD   NLE   8          1HD       NLE   8  36.626  22.587   9.048
   86   2HD   NLE   8          2HD       NLE   8  38.130  23.084   8.248
   87   1HE   NLE   8          1HE       NLE   8  37.594  24.565  10.160
   88   2HE   NLE   8          2HE       NLE   8  37.556  25.466   8.630
   89   3HE   NLE   8          3HE       NLE   8  36.037  24.979   9.413
   90    HA   DNM   9           HA       NLE   9  37.296  20.287   1.380
   91    HC1  DNM   9           HC1      CH3  13  38.648  21.514   2.746
   92    HC2  DNM   9           HC2      CH3  13  37.433  22.713   2.296
   93    HC3  DNM   9           HC3      CH3  13  37.943  22.524   3.989
   94   1HB   DNM   9          1HB       NLE   9  37.013  17.893   1.833
   95   2HB   DNM   9          2HB       NLE   9  36.338  18.243   3.430
   96   1HG   DNM   9          1HG       NLE   9  39.143  18.917   2.455
   97   2HG   DNM   9          2HG       NLE   9  38.526  19.338   4.061
   98   1HD   DNM   9          1HD       NLE   9  38.669  16.473   3.026
   99   2HD   DNM   9          2HD       NLE   9  39.967  17.261   3.935
  100   1HE   DNM   9          1HE       NLE   9  37.133  16.824   4.977
  101   2HE   DNM   9          2HE       NLE   9  38.585  15.928   5.448
  102   3HE   DNM   9          3HE       NLE   9  38.443  17.652   5.844
  103   1HN   NLE  10          1HN       NLE  10  34.758  18.121   1.989
  104    HA   NLE  10           HA       NLE  10  33.280  19.221  -0.179
  105   1HB   NLE  10          1HB       NLE  10  32.173  17.351   1.930
  106   2HB   NLE  10          2HB       NLE  10  31.552  17.610   0.317
  107   1HG   NLE  10          1HG       NLE  10  34.229  16.336   1.066
  108   2HG   NLE  10          2HG       NLE  10  32.799  15.513   0.449
  109   1HD   NLE  10          1HD       NLE  10  34.530  17.508  -1.088
  110   2HD   NLE  10          2HD       NLE  10  34.483  15.756  -1.288
  111   1HE   NLE  10          1HE       NLE  10  32.195  17.681  -1.902
  112   2HE   NLE  10          2HE       NLE  10  33.174  16.765  -3.056
  113   3HE   NLE  10          3HE       NLE  10  32.073  15.906  -1.962
  114    HA   DNE  11           HA       NLE  11  30.426  21.832   2.151
  115   1HN   DNE  11          1HN       NLE  11  31.082  20.106  -0.157
  116   1HB   DNE  11          1HB       NLE  11  28.615  22.617   0.704
  117   2HB   DNE  11          2HB       NLE  11  29.250  21.658  -0.646
  118   1HG   DNE  11          1HG       NLE  11  28.817  19.568   0.596
  119   2HG   DNE  11          2HG       NLE  11  28.393  20.491   2.044
  120   1HD   DNE  11          1HD       NLE  11  26.379  19.682   0.970
  121   2HD   DNE  11          2HD       NLE  11  26.426  21.449   0.882
  122   1HE   DNE  11          1HE       NLE  11  27.131  21.337  -1.481
  123   2HE   DNE  11          2HE       NLE  11  27.246  19.563  -1.382
  124   3HE   DNE  11          3HE       NLE  11  25.670  20.367  -1.244
  125   1HN   NLE  12          1HN       NLE  12  32.982  22.363   1.659
  126    HXT  NLE  12           HH       OHH  14  34.336  22.137  -0.462
  127    HA   NLE  12           HA       NLE  12  32.984  25.095   0.705
  128   1HB   NLE  12          1HB       NLE  12  34.446  24.268   2.523
  129   2HB   NLE  12          2HB       NLE  12  35.354  23.291   1.386
  130   1HG   NLE  12          1HG       NLE  12  36.310  25.096   0.309
  131   2HG   NLE  12          2HG       NLE  12  35.058  26.243   0.853
  132   1HD   NLE  12          1HD       NLE  12  35.887  26.089   3.172
  133   2HD   NLE  12          2HD       NLE  12  37.148  24.951   2.662
  134   1HE   NLE  12          1HE       NLE  12  36.840  27.820   1.670
  135   2HE   NLE  12          2HE       NLE  12  38.046  27.240   2.837
  136   3HE   NLE  12          3HE       NLE  12  38.102  26.677   1.153
  Start of MODEL    5
    1    HA   DNE   1           HA       NLE   1  27.547  15.317   9.913
    2   1HN   DNE   1          1HN       NLE   1  29.042  14.359  11.499
    3   2HN   DNE   1          2HN       NLE   1  28.433  15.757  12.093
    4   1HB   DNE   1          1HB       NLE   1  30.433  15.631   8.975
    5   2HB   DNE   1          2HB       NLE   1  29.644  14.061   9.204
    6   1HG   DNE   1          1HG       NLE   1  27.959  14.570   7.530
    7   2HG   DNE   1          2HG       NLE   1  28.575  16.222   7.335
    8   1HD   DNE   1          1HD       NLE   1  30.727  15.373   6.523
    9   2HD   DNE   1          2HD       NLE   1  30.182  13.697   6.750
   10   1HE   DNE   1          1HE       NLE   1  28.892  15.737   4.877
   11   2HE   DNE   1          2HE       NLE   1  29.970  14.419   4.385
   12   3HE   DNE   1          3HE       NLE   1  28.380  14.047   5.086
   13   1HN   NLE   2          1HN       NLE   2  30.252  17.440  10.812
   14    HA   NLE   2           HA       NLE   2  29.188  19.772   9.359
   15   1HB   NLE   2          1HB       NLE   2  29.648  19.721  12.382
   16   2HB   NLE   2          2HB       NLE   2  29.370  21.167  11.398
   17   1HG   NLE   2          1HG       NLE   2  27.131  20.235  10.729
   18   2HG   NLE   2          2HG       NLE   2  27.395  18.892  11.863
   19   1HD   NLE   2          1HD       NLE   2  27.619  20.507  13.733
   20   2HD   NLE   2          2HD       NLE   2  27.333  21.850  12.606
   21   1HE   NLE   2          1HE       NLE   2  25.260  21.247  13.805
   22   2HE   NLE   2          2HE       NLE   2  25.092  20.922  12.067
   23   3HE   NLE   2          3HE       NLE   2  25.377  19.581  13.200
   24    HA   DNE   3           HA       NLE   3  33.508  20.819  10.239
   25   1HN   DNE   3          1HN       NLE   3  30.955  21.187   8.822
   26   1HB   DNE   3          1HB       NLE   3  34.259  22.706   9.016
   27   2HB   DNE   3          2HB       NLE   3  32.901  22.625   7.895
   28   1HG   DNE   3          1HG       NLE   3  32.618  24.439   9.497
   29   2HG   DNE   3          2HG       NLE   3  31.328  23.248   9.681
   30   1HD   DNE   3          1HD       NLE   3  32.456  22.298  11.668
   31   2HD   DNE   3          2HD       NLE   3  33.831  23.400  11.432
   32   1HE   DNE   3          1HE       NLE   3  32.286  24.229  13.178
   33   2HE   DNE   3          2HE       NLE   3  32.326  25.341  11.794
   34   3HE   DNE   3          3HE       NLE   3  30.950  24.234  12.009
   35   1HN   NLE   4          1HN       NLE   4  34.190  18.770   9.714
   36    HA   NLE   4           HA       NLE   4  35.744  18.543   7.324
   37   1HB   NLE   4          1HB       NLE   4  34.864  16.348   9.244
   38   2HB   NLE   4          2HB       NLE   4  36.194  16.255   8.086
   39   1HG   NLE   4          1HG       NLE   4  36.045  18.097  10.525
   40   2HG   NLE   4          2HG       NLE   4  37.017  16.635  10.348
   41   1HD   NLE   4          1HD       NLE   4  38.260  17.716   8.454
   42   2HD   NLE   4          2HD       NLE   4  37.355  19.218   8.755
   43   1HE   NLE   4          1HE       NLE   4  39.544  19.291   9.863
   44   2HE   NLE   4          2HE       NLE   4  38.238  19.297  11.066
   45   3HE   NLE   4          3HE       NLE   4  39.163  17.808  10.763
   46    HA   DNE   5           HA       NLE   5  33.729  17.675   3.600
   47   1HN   DNE   5          1HN       NLE   5  34.892  18.375   5.323
   48   1HB   DNE   5          1HB       NLE   5  32.764  15.282   5.208
   49   2HB   DNE   5          2HB       NLE   5  32.727  15.489   3.459
   50   1HG   DNE   5          1HG       NLE   5  35.242  15.684   3.467
   51   2HG   DNE   5          2HG       NLE   5  35.216  15.297   5.203
   52   1HD   DNE   5          1HD       NLE   5  34.093  13.145   4.714
   53   2HD   DNE   5          2HD       NLE   5  34.126  13.519   2.977
   54   1HE   DNE   5          1HE       NLE   5  35.999  12.031   3.598
   55   2HE   DNE   5          2HE       NLE   5  36.610  13.603   3.041
   56   3HE   DNE   5          3HE       NLE   5  36.576  13.224   4.779
   57   1HN   NLE   6          1HN       NLE   6  32.616  19.415   5.732
   58    HA   NLE   6           HA       NLE   6  30.103  19.866   4.419
   59   1HB   NLE   6          1HB       NLE   6  29.438  18.047   6.008
   60   2HB   NLE   6          2HB       NLE   6  30.035  19.009   7.344
   61   1HG   NLE   6          1HG       NLE   6  27.570  19.067   7.095
   62   2HG   NLE   6          2HG       NLE   6  28.266  20.676   6.988
   63   1HD   NLE   6          1HD       NLE   6  26.470  20.325   5.362
   64   2HD   NLE   6          2HD       NLE   6  27.989  20.681   4.543
   65   1HE   NLE   6          1HE       NLE   6  26.680  18.829   3.470
   66   2HE   NLE   6          2HE       NLE   6  28.277  18.277   3.999
   67   3HE   NLE   6          3HE       NLE   6  26.834  17.877   4.960
   68    HA   DNE   7           HA       NLE   7  31.791  23.630   6.246
   69   1HN   DNE   7          1HN       NLE   7  31.951  21.470   4.146
   70   1HB   DNE   7          1HB       NLE   7  31.614  25.267   4.502
   71   2HB   DNE   7          2HB       NLE   7  31.663  24.027   3.247
   72   1HG   DNE   7          1HG       NLE   7  29.512  23.078   4.144
   73   2HG   DNE   7          2HG       NLE   7  29.468  24.378   5.343
   74   1HD   DNE   7          1HD       NLE   7  29.434  24.729   2.301
   75   2HD   DNE   7          2HD       NLE   7  28.021  24.786   3.364
   76   1HE   DNE   7          1HE       NLE   7  29.047  26.743   4.567
   77   2HE   DNE   7          2HE       NLE   7  30.352  26.754   3.355
   78   3HE   DNE   7          3HE       NLE   7  28.681  27.052   2.858
   79   1HN   NLE   8          1HN       NLE   8  33.832  21.511   5.629
   80    HA   NLE   8           HA       NLE   8  36.084  23.064   4.469
   81   1HB   NLE   8          1HB       NLE   8  36.060  21.234   6.916
   82   2HB   NLE   8          2HB       NLE   8  37.538  21.741   6.098
   83   1HG   NLE   8          1HG       NLE   8  37.035  24.106   6.537
   84   2HG   NLE   8          2HG       NLE   8  35.507  23.664   7.312
   85   1HD   NLE   8          1HD       NLE   8  36.777  22.336   9.018
   86   2HD   NLE   8          2HD       NLE   8  38.296  22.850   8.256
   87   1HE   NLE   8          1HE       NLE   8  37.762  24.261  10.214
   88   2HE   NLE   8          2HE       NLE   8  37.724  25.224   8.722
   89   3HE   NLE   8          3HE       NLE   8  36.204  24.706   9.488
   90    HA   DNM   9           HA       NLE   9  37.436  20.099   1.340
   91    HC1  DNM   9           HC1      CH3  13  38.676  21.509   2.450
   92    HC2  DNM   9           HC2      CH3  13  37.428  22.763   2.449
   93    HC3  DNM   9           HC3      CH3  13  38.195  22.245   3.963
   94   1HB   DNM   9          1HB       NLE   9  37.058  17.753   1.833
   95   2HB   DNM   9          2HB       NLE   9  36.364  18.149   3.408
   96   1HG   DNM   9          1HG       NLE   9  39.204  18.715   2.469
   97   2HG   DNM   9          2HG       NLE   9  38.577  19.215   4.047
   98   1HD   DNM   9          1HD       NLE   9  38.636  16.310   3.121
   99   2HD   DNM   9          2HD       NLE   9  39.946  17.087   4.024
  100   1HE   DNM   9          1HE       NLE   9  38.401  17.604   5.887
  101   2HE   DNM   9          2HE       NLE   9  37.082  16.780   5.030
  102   3HE   DNM   9          3HE       NLE   9  38.497  15.862   5.563
  103   1HN   NLE  10          1HN       NLE  10  34.792  18.072   1.973
  104    HA   NLE  10           HA       NLE  10  33.351  19.206  -0.218
  105   1HB   NLE  10          1HB       NLE  10  32.193  17.368   1.893
  106   2HB   NLE  10          2HB       NLE  10  31.584  17.643   0.278
  107   1HG   NLE  10          1HG       NLE  10  34.211  16.281   1.040
  108   2HG   NLE  10          2HG       NLE  10  32.759  15.511   0.407
  109   1HD   NLE  10          1HD       NLE  10  34.568  17.452  -1.109
  110   2HD   NLE  10          2HD       NLE  10  34.468  15.704  -1.315
  111   1HE   NLE  10          1HE       NLE  10  32.245  17.699  -1.940
  112   2HE   NLE  10          2HE       NLE  10  33.207  16.759  -3.090
  113   3HE   NLE  10          3HE       NLE  10  32.071  15.929  -2.008
  114    HA   DNE  11           HA       NLE  11  30.514  21.823   2.162
  115   1HN   DNE  11          1HN       NLE  11  31.116  20.081  -0.140
  116   1HB   DNE  11          1HB       NLE  11  28.692  22.620   0.739
  117   2HB   DNE  11          2HB       NLE  11  29.312  21.673  -0.626
  118   1HG   DNE  11          1HG       NLE  11  28.882  19.571   0.596
  119   2HG   DNE  11          2HG       NLE  11  28.475  20.479   2.058
  120   1HD   DNE  11          1HD       NLE  11  26.448  19.689   0.990
  121   2HD   DNE  11          2HD       NLE  11  26.500  21.457   0.927
  122   1HE   DNE  11          1HE       NLE  11  27.183  21.378  -1.443
  123   2HE   DNE  11          2HE       NLE  11  27.296  19.602  -1.371
  124   3HE   DNE  11          3HE       NLE  11  25.723  20.407  -1.208
  125   1HN   NLE  12          1HN       NLE  12  33.050  22.360   1.674
  126    HXT  NLE  12           HH       OHH  14  34.413  22.112  -0.497
  127    HA   NLE  12           HA       NLE  12  33.093  25.080   0.722
  128   1HB   NLE  12          1HB       NLE  12  34.632  24.082   2.476
  129   2HB   NLE  12          2HB       NLE  12  35.456  23.212   1.192
  130   1HG   NLE  12          1HG       NLE  12  36.774  25.065   1.661
  131   2HG   NLE  12          2HG       NLE  12  36.012  25.416   0.105
  132   1HD   NLE  12          1HD       NLE  12  34.358  26.889   1.231
  133   2HD   NLE  12          2HD       NLE  12  35.043  26.463   2.814
  134   1HE   NLE  12          1HE       NLE  12  36.526  27.882   0.552
  135   2HE   NLE  12          2HE       NLE  12  35.884  28.648   2.020
  136   3HE   NLE  12          3HE       NLE  12  37.209  27.472   2.144