*HEADER    NEUROPEPTIDE                            12-NOV-02   1N6T              
*TITLE     SOLUTION STRUCTURE OF THE TACHYKININ PEPTIDE NEUROKININ A             
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: NEUROKININ A;                                              
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 OTHER_DETAILS: THIS SEQUENCE OCCURS NATURALLY IN MAMMALIAN           
*SOURCE   4 NEURONAL TISSUE.                                                     
*KEYWDS    HELIX, 3 10 HELIX, LIPID INDUCED CONFORMATION, DPC MICELLES           
*EXPDTA    NMR, 20 STRUCTURES                                                    
*AUTHOR    I.R.CHANDRASHEKAR, S.M.COWSIK                                         
*REVDAT   1   16-DEC-03 1N6T    0                                                

  1 HIS 
         HA      1 HIS  QB      3.50
  2 LYS
  HN  3 THR  HN 3.00 
         HN  2 LYS HA 3.50
         HN      2 LYS  QB      3.00
         HN      2 LYS  QG      4.50
         HN      2 LYS  QD      5.00
         HN  1 HIS HA 3.20
         HN  1 HIS  QB 3.00
         HA  3 THR HN 3.50
         HA   2 LYS QB 3.80
         HA  2 LYS QG   4.50
         QB  2 LYS QG 3.50
         QD      2 LYS  QG      3.50
         QE      2 LYS  QG      4.00
         QE      2 LYS  QD      3.50
  3 THR   
  HN  5 SER HN 4.00 
         HN  3 THR  HA 3.50
         HN      2 LYS  QB      4.00
         HN      3 THR  HG23    4.50 
         HN      1 HIS  QB      5.00
  HA      3 THR  HB      3.50
         HA  3 THR  HG23 5.00
  4 ASP
  HN  3 THR  HN 3.50
         HN  4 ASP  HA 3.00
  HN  5 SER HN 3.00
         HN      3 THR  HA      3.50
         HN      3 THR  HB      3.00
  HN  2 LYS  HA 4.00
  HN  4 ASP  QB 3.50 
  5 SER
  HN  6 PHE  HN 3.00
         HN      7 VAL  HN      4.50
  HN  5 SER  HA 3.50
         HN  3 THR  HA 4.00
         HN  4 ASP  HA 4.50
         HN      5 SER  HB2     3.50
         HN      5 SER  HB3     3.50
         HN      4 ASP  QB      3.50
         HA  5 SER  HB2 3.50
         HA  5 SER  HB3 3.50
  6 PHE
  HN  7 VAL  HN 3.00
  HN  8 GLY  HN 4.50
         HN  4 ASP  HN 4.00
         HN  6 PHE  HA 3.50
  HN  5 SER  HA 3.50
         HN  3 THR  HA 4.50
         HN      5 SER  HB2     4.00
  HN      5 SER  HB3     4.00
    HN      6 PHE  QB      3.50
  HA      6 PHE  QB      3.50
         HA  9 LEU  QB 4.50
         HN  6 PHE  QR 5.00
  7 VAL
  HN  7 VAL  HA 3.00
  HN  5 SER  HA 4.00
  HN  6 PHE  HA 3.50
  HN  6 PHE QB 4.00
  HN      7 VAL  HB      3.50
         HN  4 ASP  HA 4.50
         HN      7 VAL  HG23    4.00
  HA      7 VAL  HB      3.50
  HN      5 SER  HB3     5.50
         HA     10 MET  QB      4.50
         HA  7 VAL HG23 4.00
   HB      7 VAL  HG23    3.50
  8 GLY 
  HN  7 VAL  HN 3.00
  HN  9 LEU  HN 3.00
  HN  8 GLY  HA1 3.00
  HN  7 VAL  HA 3.50
         HN      7 VAL  HB      4.00
         HN      5 SER  HA      5.00
         HN      5 SER  HB3     5.50
         HN      6 PHE  HA      4.00
  9 LEU
  HN  9 LEU  HA 3.00
  HN      8 GLY  HA1 3.50
  HN  7 VAL  HA 4.00
  HN  6 PHE  HA 5.00
         HN      6 PHE  QB      5.50
         HN      9 LEU  QB      3.50
  HN  9 LEU  HG 4.50
         HN  9 LEU  QQD 5.00
         HA  9 LEU  QB 3.50
  HA  9 LEU  HG 4.50
         HA  9 LEU  QQD 5.00
         QB  9 LEU  QQD 4.00
         QB  9 LEU  HG 3.50
10 MET
  HN     10 MET HA 3.00 
         HN      9 LEU HN 3.00
         HN     10 MET  QG      4.50
  HN 10 MET  HG2 5.00
         HN     10 MET  QB      3.50
         HN     10 MET  HB2     4.00
         HN      9 LEU  QB      4.00
         HN      9 LEU  HA      3.50
         HN      8 GLY  HA1     4.00
         HN      7 VAL  HA      5.00
         HA     10 MET  QG      4.50
         HA     10 MET  HG2     5.00
         HA     10 MET  QB      3.50
         HA     10 MET  HB2     4.00
         QG 10 MET  QB 3.50
         QG     10 MET  HB2     3.50
         HG2    10 MET  HB2     4.50
         HG2    10 MET  QB      4.50

  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1   1H    HIS   1          1H        HIS   1   1.884   0.000   0.829
    2    HA   HIS   1           HA       HIS   1   1.428  -0.452  -1.998
    3   1HB   HIS   1          1HB       HIS   1   3.151   1.846  -1.042
    4   2HB   HIS   1          2HB       HIS   1   2.799   1.402  -2.701
    5    HD1  HIS   1           HD1      HIS   1   2.135   4.224  -2.020
    6    HD2  HIS   1           HD2      HIS   1  -0.578   1.097  -1.346
    7    HE1  HIS   1           HE1      HIS   1  -0.178   5.295  -1.914
    8    H    LYS   2           H        LYS   2   3.825  -0.574  -3.067
    9    HA   LYS   2           HA       LYS   2   5.058  -2.723  -1.691
   10   1HB   LYS   2          1HB       LYS   2   4.877  -2.567  -4.153
   11   2HB   LYS   2          2HB       LYS   2   5.955  -1.186  -4.148
   12   1HG   LYS   2          1HG       LYS   2   7.098  -3.419  -2.619
   13   2HG   LYS   2          2HG       LYS   2   6.698  -3.914  -4.252
   14   1HD   LYS   2          1HD       LYS   2   8.128  -2.283  -5.238
   15   2HD   LYS   2          2HD       LYS   2   8.178  -1.307  -3.784
   16   1HE   LYS   2          1HE       LYS   2   9.788  -2.641  -2.764
   17   2HE   LYS   2          2HE       LYS   2   9.216  -4.111  -3.526
   18   1HZ   LYS   2          1HZ       LYS   2  10.307  -3.528  -5.539
   19   2HZ   LYS   2          2HZ       LYS   2  10.567  -1.986  -5.088
   20    H    THR   3           H        THR   3   5.387   0.754  -1.642
   21    HA   THR   3           HA       THR   3   8.112   0.816  -0.815
   22    HB   THR   3           HB       THR   3   5.858   2.864  -0.480
   23    HG1  THR   3           HG1      THR   3   7.874   2.366  -2.556
   24   1HG2  THR   3          1HG2      THR   3   7.957   4.378  -0.993
   25   2HG2  THR   3          2HG2      THR   3   7.747   3.763   0.664
   26   3HG2  THR   3          3HG2      THR   3   8.899   2.973  -0.439
   27    H    ASP   4           H        ASP   4   5.015   0.275   0.800
   28    HA   ASP   4           HA       ASP   4   6.137   0.806   3.364
   29   1HB   ASP   4          1HB       ASP   4   3.499   0.086   2.215
   30   2HB   ASP   4          2HB       ASP   4   3.798  -0.667   3.768
   31    HD2  ASP   4           HD2      ASP   4   2.509   0.480   4.958
   32    H    SER   5           H        SER   5   5.935  -1.826   1.076
   33    HA   SER   5           HA       SER   5   5.900  -3.951   2.898
   34   1HB   SER   5          1HB       SER   5   6.449  -3.587  -0.026
   35   2HB   SER   5          2HB       SER   5   7.082  -5.048   0.706
   36    HG   SER   5           HG       SER   5   4.782  -5.255   1.632
   37    H    PHE   6           H        PHE   6   8.233  -1.567   2.264
   38    HA   PHE   6           HA       PHE   6  10.613  -2.973   2.194
   39   1HB   PHE   6          1HB       PHE   6  11.522  -0.802   2.675
   40   2HB   PHE   6          2HB       PHE   6   9.960  -0.414   1.982
   41    HD1  PHE   6           HD1      PHE   6   7.999  -0.127   3.688
   42    HD2  PHE   6           HD2      PHE   6  12.105   0.091   4.735
   43    HE1  PHE   6           HE1      PHE   6   7.403   1.166   5.755
   44    HE2  PHE   6           HE2      PHE   6  11.510   1.384   6.802
   45    HZ   PHE   6           HZ       PHE   6   9.166   1.907   7.287
   46    H    VAL   7           H        VAL   7   8.288  -2.602   4.776
   47    HA   VAL   7           HA       VAL   7   9.993  -2.759   6.978
   48    HB   VAL   7           HB       VAL   7   7.147  -3.684   6.549
   49   1HG1  VAL   7          1HG1      VAL   7   8.523  -3.164   9.202
   50   2HG1  VAL   7          2HG1      VAL   7   6.882  -3.796   8.928
   51   3HG1  VAL   7          3HG1      VAL   7   8.299  -4.785   8.502
   52   1HG2  VAL   7          1HG2      VAL   7   8.100  -1.184   7.965
   53   2HG2  VAL   7          2HG2      VAL   7   7.752  -1.222   6.220
   54   3HG2  VAL   7          3HG2      VAL   7   6.462  -1.582   7.392
   55    H    GLY   8           H        GLY   8   9.132  -5.079   4.513
   56   1HA   GLY   8          1HA       GLY   8   9.515  -7.453   6.026
   57   2HA   GLY   8          2HA       GLY   8   9.522  -7.288   4.282
   58    H    LEU   9           H        LEU   9  11.684  -5.016   4.759
   59    HA   LEU   9           HA       LEU   9  13.895  -6.781   4.375
   60   1HB   LEU   9          1HB       LEU   9  13.499  -3.805   4.388
   61   2HB   LEU   9          2HB       LEU   9  15.112  -4.492   4.370
   62    HG   LEU   9           HG       LEU   9  13.312  -5.632   2.335
   63   1HD1  LEU   9          1HD1      LEU   9  12.917  -3.805   1.009
   64   2HD1  LEU   9          2HD1      LEU   9  12.734  -3.077   2.623
   65   3HD1  LEU   9          3HD1      LEU   9  14.250  -2.859   1.715
   66   1HD2  LEU   9          1HD2      LEU   9  15.588  -6.235   2.231
   67   2HD2  LEU   9          2HD2      LEU   9  15.339  -5.075   0.904
   68   3HD2  LEU   9          3HD2      LEU   9  16.131  -4.549   2.409
   69    H    MET  10           H        MET  10  12.324  -5.263   7.084
   70    HA   MET  10           HA       MET  10  14.690  -5.261   8.689
   71   1HB   MET  10          1HB       MET  10  11.769  -4.540   8.999
   72   2HB   MET  10          2HB       MET  10  12.654  -4.894  10.469
   73   1HG   MET  10          1HG       MET  10  14.313  -3.151   9.964
   74   2HG   MET  10          2HG       MET  10  13.614  -2.880   8.380
   75   1HE   MET  10          1HE       MET  10  14.361  -1.417  11.024
   76   2HE   MET  10          2HE       MET  10  13.234  -0.039  11.056
   77   3HE   MET  10          3HE       MET  10  13.072  -1.350  12.249
  Start of MODEL    2
    1   1H    HIS   1          1H        HIS   1   1.884   0.000   0.829
    2    HA   HIS   1           HA       HIS   1   1.416   0.424  -2.005
    3   1HB   HIS   1          1HB       HIS   1   4.008   0.457  -0.433
    4   2HB   HIS   1          2HB       HIS   1   3.804   0.933  -2.108
    5    HD1  HIS   1           HD1      HIS   1   1.854   2.992  -2.363
    6    HD2  HIS   1           HD2      HIS   1   3.931   2.589   1.259
    7    HE1  HIS   1           HE1      HIS   1   1.636   5.232  -1.161
    8    H    LYS   2           H        LYS   2   3.702  -0.777  -3.105
    9    HA   LYS   2           HA       LYS   2   2.856  -3.528  -3.030
   10   1HB   LYS   2          1HB       LYS   2   4.176  -1.750  -4.895
   11   2HB   LYS   2          2HB       LYS   2   5.095  -3.231  -4.719
   12   1HG   LYS   2          1HG       LYS   2   3.012  -4.565  -5.134
   13   2HG   LYS   2          2HG       LYS   2   2.103  -3.079  -5.325
   14   1HD   LYS   2          1HD       LYS   2   4.125  -2.602  -7.105
   15   2HD   LYS   2          2HD       LYS   2   4.080  -4.352  -7.184
   16   1HE   LYS   2          1HE       LYS   2   2.444  -3.939  -8.759
   17   2HE   LYS   2          2HE       LYS   2   1.413  -3.885  -7.343
   18   1HZ   LYS   2          1HZ       LYS   2   1.408  -1.899  -9.005
   19   2HZ   LYS   2          2HZ       LYS   2   1.337  -1.576  -7.411
   20    H    THR   3           H        THR   3   5.212  -1.502  -1.483
   21    HA   THR   3           HA       THR   3   7.121  -3.606  -1.033
   22    HB   THR   3           HB       THR   3   6.802  -0.842   0.250
   23    HG1  THR   3           HG1      THR   3   7.574  -0.195  -1.725
   24   1HG2  THR   3          1HG2      THR   3   9.200  -0.988   0.641
   25   2HG2  THR   3          2HG2      THR   3   8.488  -2.479   1.302
   26   3HG2  THR   3          3HG2      THR   3   9.312  -2.509  -0.276
   27    H    ASP   4           H        ASP   4   4.214  -2.350   0.538
   28    HA   ASP   4           HA       ASP   4   4.860  -3.612   3.005
   29   1HB   ASP   4          1HB       ASP   4   2.783  -1.836   1.928
   30   2HB   ASP   4          2HB       ASP   4   2.073  -3.102   2.910
   31    HD2  ASP   4           HD2      ASP   4   2.645  -0.708   5.399
   32    H    SER   5           H        SER   5   3.469  -4.467  -0.077
   33    HA   SER   5           HA       SER   5   1.680  -6.431   0.823
   34   1HB   SER   5          1HB       SER   5   2.764  -5.464  -1.753
   35   2HB   SER   5          2HB       SER   5   2.414  -7.181  -1.760
   36    HG   SER   5           HG       SER   5   0.670  -5.144  -1.996
   37    H    PHE   6           H        PHE   6   5.069  -6.238   0.909
   38    HA   PHE   6           HA       PHE   6   5.845  -8.795   0.129
   39   1HB   PHE   6          1HB       PHE   6   7.900  -8.116   1.171
   40   2HB   PHE   6          2HB       PHE   6   7.147  -6.581   0.785
   41    HD1  PHE   6           HD1      PHE   6   8.767  -8.363   3.288
   42    HD2  PHE   6           HD2      PHE   6   5.524  -5.685   2.727
   43    HE1  PHE   6           HE1      PHE   6   8.907  -7.688   5.702
   44    HE2  PHE   6           HE2      PHE   6   5.663  -5.010   5.140
   45    HZ   PHE   6           HZ       PHE   6   7.353  -6.019   6.599
   46    H    VAL   7           H        VAL   7   4.043  -7.677   2.909
   47    HA   VAL   7           HA       VAL   7   4.829  -9.669   4.733
   48    HB   VAL   7           HB       VAL   7   2.258  -8.090   4.504
   49   1HG1  VAL   7          1HG1      VAL   7   3.072  -8.763   7.199
   50   2HG1  VAL   7          2HG1      VAL   7   1.537  -9.094   6.362
   51   3HG1  VAL   7          3HG1      VAL   7   2.895 -10.235   6.215
   52   1HG2  VAL   7          1HG2      VAL   7   4.886  -7.491   5.894
   53   2HG2  VAL   7          2HG2      VAL   7   4.085  -6.550   4.612
   54   3HG2  VAL   7          3HG2      VAL   7   3.368  -6.629   6.240
   55    H    GLY   8           H        GLY   8   2.901  -9.708   1.832
   56   1HA   GLY   8          1HA       GLY   8   1.137 -11.821   2.462
   57   2HA   GLY   8          2HA       GLY   8   1.617 -11.282   0.865
   58    H    LEU   9           H        LEU   9   4.584 -11.719   1.979
   59    HA   LEU   9           HA       LEU   9   4.860 -14.277   0.788
   60   1HB   LEU   9          1HB       LEU   9   6.467 -12.105   1.196
   61   2HB   LEU   9          2HB       LEU   9   7.090 -13.224   2.392
   62    HG   LEU   9           HG       LEU   9   8.353 -13.400   0.337
   63   1HD1  LEU   9          1HD1      LEU   9   8.451 -15.713   0.181
   64   2HD1  LEU   9          2HD1      LEU   9   7.705 -15.455   1.777
   65   3HD1  LEU   9          3HD1      LEU   9   6.693 -15.908   0.384
   66   1HD2  LEU   9          1HD2      LEU   9   5.829 -13.067  -0.916
   67   2HD2  LEU   9          2HD2      LEU   9   7.441 -13.155  -1.667
   68   3HD2  LEU   9          3HD2      LEU   9   6.483 -14.638  -1.438
   69    H    MET  10           H        MET  10   4.173 -13.109   4.009
   70    HA   MET  10           HA       MET  10   5.173 -15.473   5.265
   71   1HB   MET  10          1HB       MET  10   3.801 -12.906   6.077
   72   2HB   MET  10          2HB       MET  10   3.629 -14.262   7.174
   73   1HG   MET  10          1HG       MET  10   6.189 -14.521   7.083
   74   2HG   MET  10          2HG       MET  10   6.238 -12.998   6.218
   75   1HE   MET  10          1HE       MET  10   5.105 -14.975   9.018
   76   2HE   MET  10          2HE       MET  10   5.847 -14.106  10.383
   77   3HE   MET  10          3HE       MET  10   4.126 -13.858   9.999
  Start of MODEL    3
    1   1H    HIS   1          1H        HIS   1   1.884   0.000   0.829
    2    HA   HIS   1           HA       HIS   1   1.370  -0.269  -2.033
    3   1HB   HIS   1          1HB       HIS   1   3.410   1.634  -0.855
    4   2HB   HIS   1          2HB       HIS   1   3.051   1.394  -2.554
    5    HD1  HIS   1           HD1      HIS   1   1.152   2.751  -3.563
    6    HD2  HIS   1           HD2      HIS   1   1.266   2.956   0.625
    7    HE1  HIS   1           HE1      HIS   1  -0.531   4.546  -2.889
    8    H    LYS   2           H        LYS   2   3.959  -0.416  -2.974
    9    HA   LYS   2           HA       LYS   2   4.713  -2.985  -2.036
   10   1HB   LYS   2          1HB       LYS   2   4.846  -2.059  -4.416
   11   2HB   LYS   2          2HB       LYS   2   6.282  -1.196  -3.902
   12   1HG   LYS   2          1HG       LYS   2   7.460  -3.236  -3.392
   13   2HG   LYS   2          2HG       LYS   2   5.992  -4.192  -3.449
   14   1HD   LYS   2          1HD       LYS   2   5.883  -4.150  -5.803
   15   2HD   LYS   2          2HD       LYS   2   6.813  -2.669  -5.927
   16   1HE   LYS   2          1HE       LYS   2   8.501  -4.610  -4.644
   17   2HE   LYS   2          2HE       LYS   2   7.760  -5.408  -6.017
   18   1HZ   LYS   2          1HZ       LYS   2   9.837  -4.185  -6.577
   19   2HZ   LYS   2          2HZ       LYS   2   8.570  -3.662  -7.456
   20    H    THR   3           H        THR   3   5.487   0.303  -1.150
   21    HA   THR   3           HA       THR   3   8.073  -0.253  -0.083
   22    HB   THR   3           HB       THR   3   6.105   2.025   0.485
   23    HG1  THR   3           HG1      THR   3   8.308   1.717  -1.426
   24   1HG2  THR   3          1HG2      THR   3   8.130   3.342   0.910
   25   2HG2  THR   3          2HG2      THR   3   8.189   1.902   1.955
   26   3HG2  THR   3          3HG2      THR   3   9.166   1.963   0.468
   27    H    ASP   4           H        ASP   4   4.747  -0.596   1.066
   28    HA   ASP   4           HA       ASP   4   5.606  -0.813   3.777
   29   1HB   ASP   4          1HB       ASP   4   3.360   0.084   3.148
   30   2HB   ASP   4          2HB       ASP   4   2.939  -1.458   2.432
   31    HD2  ASP   4           HD2      ASP   4   1.087  -1.722   4.664
   32    H    SER   5           H        SER   5   5.196  -2.833   0.937
   33    HA   SER   5           HA       SER   5   4.663  -5.245   2.267
   34   1HB   SER   5          1HB       SER   5   5.130  -4.321  -0.463
   35   2HB   SER   5          2HB       SER   5   5.985  -5.824  -0.180
   36    HG   SER   5           HG       SER   5   4.127  -6.898  -0.119
   37    H    PHE   6           H        PHE   6   7.495  -3.269   1.888
   38    HA   PHE   6           HA       PHE   6   9.504  -5.167   1.778
   39   1HB   PHE   6          1HB       PHE   6   9.046  -2.328   2.608
   40   2HB   PHE   6          2HB       PHE   6  10.415  -3.062   3.419
   41    HD1  PHE   6           HD1      PHE   6  12.442  -3.537   2.241
   42    HD2  PHE   6           HD2      PHE   6   9.040  -2.121   0.136
   43    HE1  PHE   6           HE1      PHE   6  13.871  -3.101   0.225
   44    HE2  PHE   6           HE2      PHE   6  10.470  -1.685  -1.880
   45    HZ   PHE   6           HZ       PHE   6  12.869  -2.180  -1.812
   46    H    VAL   7           H        VAL   7   7.267  -4.383   4.352
   47    HA   VAL   7           HA       VAL   7   8.844  -5.035   6.558
   48    HB   VAL   7           HB       VAL   7   5.870  -5.218   6.049
   49   1HG1  VAL   7          1HG1      VAL   7   6.688  -6.691   7.938
   50   2HG1  VAL   7          2HG1      VAL   7   7.239  -5.208   8.754
   51   3HG1  VAL   7          3HG1      VAL   7   5.510  -5.439   8.398
   52   1HG2  VAL   7          1HG2      VAL   7   6.490  -3.149   7.857
   53   2HG2  VAL   7          2HG2      VAL   7   7.694  -3.027   6.551
   54   3HG2  VAL   7          3HG2      VAL   7   5.956  -2.991   6.166
   55    H    GLY   8           H        GLY   8   7.480  -6.975   3.986
   56   1HA   GLY   8          1HA       GLY   8   7.098  -9.423   5.237
   57   2HA   GLY   8          2HA       GLY   8   7.562  -9.180   3.565
   58    H    LEU   9           H        LEU   9  10.039  -7.592   4.765
   59    HA   LEU   9           HA       LEU   9  11.801  -9.807   4.596
   60   1HB   LEU   9          1HB       LEU   9  12.565  -7.791   3.706
   61   2HB   LEU   9          2HB       LEU   9  12.092  -6.866   5.118
   62    HG   LEU   9           HG       LEU   9  14.119  -8.940   5.660
   63   1HD1  LEU   9          1HD1      LEU   9  15.868  -7.185   4.693
   64   2HD1  LEU   9          2HD1      LEU   9  15.224  -8.526   3.715
   65   3HD1  LEU   9          3HD1      LEU   9  14.545  -6.890   3.539
   66   1HD2  LEU   9          1HD2      LEU   9  15.193  -6.902   6.772
   67   2HD2  LEU   9          2HD2      LEU   9  13.691  -6.038   6.365
   68   3HD2  LEU   9          3HD2      LEU   9  13.636  -7.470   7.422
   69    H    MET  10           H        MET  10  10.007  -8.257   7.166
   70    HA   MET  10           HA       MET  10  11.774  -9.003   9.233
   71   1HB   MET  10          1HB       MET  10   9.490  -7.390   8.937
   72   2HB   MET  10          2HB       MET  10   8.887  -8.718   9.909
   73   1HG   MET  10          1HG       MET  10  10.232  -8.189  11.733
   74   2HG   MET  10          2HG       MET  10  11.538  -7.577  10.737
   75   1HE   MET  10          1HE       MET  10  10.592  -4.991  13.183
   76   2HE   MET  10          2HE       MET  10   8.949  -5.667  13.294
   77   3HE   MET  10          3HE       MET  10  10.359  -6.753  13.284
  Start of MODEL    4
    1   1H    HIS   1          1H        HIS   1   1.884   0.000   0.829
    2    HA   HIS   1           HA       HIS   1   3.104   0.246  -0.991
    3   1HB   HIS   1          1HB       HIS   1   1.038  -1.727  -1.991
    4   2HB   HIS   1          2HB       HIS   1   2.489  -1.322  -2.885
    5    HD1  HIS   1           HD1      HIS   1   1.719  -4.176  -1.567
    6    HD2  HIS   1           HD2      HIS   1   4.483  -1.382  -0.103
    7    HE1  HIS   1           HE1      HIS   1   3.345  -5.482  -0.097
    8    H    LYS   2           H        LYS   2   2.869   0.569  -3.645
    9    HA   LYS   2           HA       LYS   2   1.588   3.095  -3.832
   10   1HB   LYS   2          1HB       LYS   2   3.173   1.343  -5.696
   11   2HB   LYS   2          2HB       LYS   2   2.322   2.743  -6.317
   12   1HG   LYS   2          1HG       LYS   2   3.638   3.622  -3.939
   13   2HG   LYS   2          2HG       LYS   2   4.808   2.639  -4.799
   14   1HD   LYS   2          1HD       LYS   2   3.273   4.507  -6.538
   15   2HD   LYS   2          2HD       LYS   2   4.278   5.302  -5.343
   16   1HE   LYS   2          1HE       LYS   2   5.817   3.143  -6.486
   17   2HE   LYS   2          2HE       LYS   2   5.093   4.038  -7.807
   18   1HZ   LYS   2          1HZ       LYS   2   7.282   4.929  -6.971
   19   2HZ   LYS   2          2HZ       LYS   2   6.095   6.043  -7.026
   20    H    THR   3           H        THR   3   0.633  -0.227  -4.369
   21    HA   THR   3           HA       THR   3  -1.437   0.368  -6.251
   22    HB   THR   3           HB       THR   3  -0.986  -2.062  -4.439
   23    HG1  THR   3           HG1      THR   3   0.651  -2.438  -5.889
   24   1HG2  THR   3          1HG2      THR   3  -1.949  -2.385  -7.227
   25   2HG2  THR   3          2HG2      THR   3  -2.535  -3.162  -5.736
   26   3HG2  THR   3          3HG2      THR   3  -3.112  -1.537  -6.179
   27    H    ASP   4           H        ASP   4  -1.109   0.412  -2.731
   28    HA   ASP   4           HA       ASP   4  -3.938   0.419  -2.372
   29   1HB   ASP   4          1HB       ASP   4  -2.054  -0.423  -0.743
   30   2HB   ASP   4          2HB       ASP   4  -1.867   1.266  -0.315
   31    HD2  ASP   4           HD2      ASP   4  -4.070  -0.164   2.098
   32    H    SER   5           H        SER   5  -1.362   2.667  -3.074
   33    HA   SER   5           HA       SER   5  -2.379   4.915  -1.771
   34   1HB   SER   5          1HB       SER   5  -0.034   4.423  -2.904
   35   2HB   SER   5          2HB       SER   5  -0.788   5.087  -4.340
   36    HG   SER   5           HG       SER   5  -0.919   6.508  -1.840
   37    H    PHE   6           H        PHE   6  -3.442   3.118  -4.527
   38    HA   PHE   6           HA       PHE   6  -4.444   5.133  -6.155
   39   1HB   PHE   6          1HB       PHE   6  -4.822   2.208  -5.586
   40   2HB   PHE   6          2HB       PHE   6  -6.209   2.962  -6.347
   41    HD1  PHE   6           HD1      PHE   6  -3.391   1.150  -7.035
   42    HD2  PHE   6           HD2      PHE   6  -5.394   4.645  -8.369
   43    HE1  PHE   6           HE1      PHE   6  -2.280   0.932  -9.275
   44    HE2  PHE   6           HE2      PHE   6  -4.283   4.427 -10.609
   45    HZ   PHE   6           HZ       PHE   6  -2.740   2.573 -11.035
   46    H    VAL   7           H        VAL   7  -5.445   4.053  -2.995
   47    HA   VAL   7           HA       VAL   7  -8.193   4.631  -3.217
   48    HB   VAL   7           HB       VAL   7  -6.292   4.492  -0.873
   49   1HG1  VAL   7          1HG1      VAL   7  -9.292   4.867  -0.958
   50   2HG1  VAL   7          2HG1      VAL   7  -8.466   4.149   0.445
   51   3HG1  VAL   7          3HG1      VAL   7  -8.074   5.808  -0.065
   52   1HG2  VAL   7          1HG2      VAL   7  -7.096   2.273  -0.543
   53   2HG2  VAL   7          2HG2      VAL   7  -8.391   2.488  -1.745
   54   3HG2  VAL   7          3HG2      VAL   7  -6.692   2.416  -2.271
   55    H    GLY   8           H        GLY   8  -5.320   6.601  -3.058
   56   1HA   GLY   8          1HA       GLY   8  -6.370   8.887  -1.787
   57   2HA   GLY   8          2HA       GLY   8  -4.994   8.818  -2.870
   58    H    LEU   9           H        LEU   9  -7.007   7.431  -4.901
   59    HA   LEU   9           HA       LEU   9  -7.678   9.908  -6.189
   60   1HB   LEU   9          1HB       LEU   9  -7.355   7.104  -6.904
   61   2HB   LEU   9          2HB       LEU   9  -8.770   7.817  -7.652
   62    HG   LEU   9           HG       LEU   9  -6.798   9.732  -8.072
   63   1HD1  LEU   9          1HD1      LEU   9  -5.415   7.366  -9.122
   64   2HD1  LEU   9          2HD1      LEU   9  -4.768   8.839  -8.361
   65   3HD1  LEU   9          3HD1      LEU   9  -5.370   7.505  -7.348
   66   1HD2  LEU   9          1HD2      LEU   9  -8.435   9.234  -9.711
   67   2HD2  LEU   9          2HD2      LEU   9  -6.858   8.849 -10.439
   68   3HD2  LEU   9          3HD2      LEU   9  -7.903   7.541  -9.838
   69    H    MET  10           H        MET  10  -9.173   7.684  -3.980
   70    HA   MET  10           HA       MET  10 -11.818   8.072  -4.835
   71   1HB   MET  10          1HB       MET  10 -10.615   6.320  -3.167
   72   2HB   MET  10          2HB       MET  10 -11.077   7.492  -1.948
   73   1HG   MET  10          1HG       MET  10 -13.450   7.322  -3.266
   74   2HG   MET  10          2HG       MET  10 -12.823   5.731  -3.649
   75   1HE   MET  10          1HE       MET  10 -13.919   3.746  -1.591
   76   2HE   MET  10          2HE       MET  10 -15.236   4.816  -1.054
   77   3HE   MET  10          3HE       MET  10 -14.692   4.855  -2.749
  Start of MODEL    5
    1   1H    HIS   1          1H        HIS   1   1.884   0.000   0.829
    2    HA   HIS   1           HA       HIS   1   2.472   1.007  -1.371
    3   1HB   HIS   1          1HB       HIS   1   2.890  -1.956  -0.902
    4   2HB   HIS   1          2HB       HIS   1   3.712  -1.048  -2.155
    5    HD1  HIS   1           HD1      HIS   1   5.554   0.662  -1.411
    6    HD2  HIS   1           HD2      HIS   1   3.804  -1.492   1.734
    7    HE1  HIS   1           HE1      HIS   1   7.042   1.037   0.627
    8    H    LYS   2           H        LYS   2   2.670  -0.120  -3.764
    9    HA   LYS   2           HA       LYS   2   0.002  -0.014  -4.736
   10   1HB   LYS   2          1HB       LYS   2   2.254   0.788  -5.804
   11   2HB   LYS   2          2HB       LYS   2   2.375  -0.862  -6.379
   12   1HG   LYS   2          1HG       LYS   2   0.625  -0.626  -7.861
   13   2HG   LYS   2          2HG       LYS   2  -0.304   0.384  -6.770
   14   1HD   LYS   2          1HD       LYS   2   0.535   2.323  -7.650
   15   2HD   LYS   2          2HD       LYS   2   2.173   1.703  -7.703
   16   1HE   LYS   2          1HE       LYS   2   1.309   0.236  -9.717
   17   2HE   LYS   2          2HE       LYS   2  -0.034   1.362  -9.762
   18   1HZ   LYS   2          1HZ       LYS   2   2.837   2.051 -10.061
   19   2HZ   LYS   2          2HZ       LYS   2   1.679   2.191 -11.197
   20    H    THR   3           H        THR   3   2.159  -2.530  -3.611
   21    HA   THR   3           HA       THR   3   0.988  -4.656  -5.098
   22    HB   THR   3           HB       THR   3   2.626  -4.591  -2.507
   23    HG1  THR   3           HG1      THR   3   3.695  -3.641  -4.356
   24   1HG2  THR   3          1HG2      THR   3   1.334  -6.798  -3.610
   25   2HG2  THR   3          2HG2      THR   3   2.904  -6.826  -4.449
   26   3HG2  THR   3          3HG2      THR   3   2.844  -6.878  -2.671
   27    H    ASP   4           H        ASP   4   0.150  -2.921  -2.132
   28    HA   ASP   4           HA       ASP   4  -1.565  -4.973  -1.215
   29   1HB   ASP   4          1HB       ASP   4  -0.713  -2.275  -0.389
   30   2HB   ASP   4          2HB       ASP   4  -2.418  -2.534  -0.082
   31    HD2  ASP   4           HD2      ASP   4  -2.411  -3.371   2.364
   32    H    SER   5           H        SER   5  -1.711  -2.231  -3.442
   33    HA   SER   5           HA       SER   5  -4.512  -1.908  -3.330
   34   1HB   SER   5          1HB       SER   5  -2.469  -0.379  -4.270
   35   2HB   SER   5          2HB       SER   5  -2.992  -1.095  -5.782
   36    HG   SER   5           HG       SER   5  -4.818   0.054  -5.744
   37    H    PHE   6           H        PHE   6  -2.308  -4.137  -4.877
   38    HA   PHE   6           HA       PHE   6  -3.914  -4.768  -7.115
   39   1HB   PHE   6          1HB       PHE   6  -1.506  -5.758  -5.609
   40   2HB   PHE   6          2HB       PHE   6  -2.348  -7.004  -6.508
   41    HD1  PHE   6           HD1      PHE   6  -1.301  -7.474  -8.496
   42    HD2  PHE   6           HD2      PHE   6  -1.468  -3.434  -7.207
   43    HE1  PHE   6           HE1      PHE   6  -0.125  -6.756 -10.594
   44    HE2  PHE   6           HE2      PHE   6  -0.292  -2.716  -9.305
   45    HZ   PHE   6           HZ       PHE   6   0.366  -4.385 -10.974
   46    H    VAL   7           H        VAL   7  -4.064  -5.560  -3.710
   47    HA   VAL   7           HA       VAL   7  -5.189  -8.084  -3.799
   48    HB   VAL   7           HB       VAL   7  -4.394  -6.483  -1.866
   49   1HG1  VAL   7          1HG1      VAL   7  -5.942  -5.176  -0.809
   50   2HG1  VAL   7          2HG1      VAL   7  -6.579  -5.060  -2.467
   51   3HG1  VAL   7          3HG1      VAL   7  -7.313  -6.196  -1.310
   52   1HG2  VAL   7          1HG2      VAL   7  -5.577  -7.927  -0.243
   53   2HG2  VAL   7          2HG2      VAL   7  -6.627  -8.518  -1.553
   54   3HG2  VAL   7          3HG2      VAL   7  -4.880  -8.856  -1.592
   55    H    GLY   8           H        GLY   8  -6.442  -4.985  -4.830
   56   1HA   GLY   8          1HA       GLY   8  -9.179  -5.332  -4.501
   57   2HA   GLY   8          2HA       GLY   8  -8.400  -4.385  -5.753
   58    H    LEU   9           H        LEU   9  -6.925  -7.117  -6.478
   59    HA   LEU   9           HA       LEU   9  -8.672  -7.748  -8.600
   60   1HB   LEU   9          1HB       LEU   9  -6.336  -7.938  -8.919
   61   2HB   LEU   9          2HB       LEU   9  -6.145  -8.978  -7.522
   62    HG   LEU   9           HG       LEU   9  -7.874 -10.452  -9.066
   63   1HD1  LEU   9          1HD1      LEU   9  -5.863  -9.395 -11.045
   64   2HD1  LEU   9          2HD1      LEU   9  -7.322 -10.373 -11.332
   65   3HD1  LEU   9          3HD1      LEU   9  -7.475  -8.660 -10.871
   66   1HD2  LEU   9          1HD2      LEU   9  -5.065 -10.519  -8.297
   67   2HD2  LEU   9          2HD2      LEU   9  -6.265 -11.830  -8.383
   68   3HD2  LEU   9          3HD2      LEU   9  -5.367 -11.349  -9.843
   69    H    MET  10           H        MET  10  -8.417  -8.778  -5.267
   70    HA   MET  10           HA       MET  10  -9.648 -11.292  -5.689
   71   1HB   MET  10          1HB       MET  10  -8.349  -9.871  -3.572
   72   2HB   MET  10          2HB       MET  10  -9.976 -10.165  -2.991
   73   1HG   MET  10          1HG       MET  10  -8.482 -12.446  -4.301
   74   2HG   MET  10          2HG       MET  10  -8.049 -11.995  -2.664
   75   1HE   MET  10          1HE       MET  10  -8.833 -12.902  -0.890
   76   2HE   MET  10          2HE       MET  10 -10.283 -11.915  -0.585
   77   3HE   MET  10          3HE       MET  10 -10.394 -13.691  -0.560
  Start of MODEL    6
    1   1H    HIS   1          1H        HIS   1   1.884   0.000   0.829
    2    HA   HIS   1           HA       HIS   1   2.261  -1.044  -1.498
    3   1HB   HIS   1          1HB       HIS   1   1.920   0.976  -3.151
    4   2HB   HIS   1          2HB       HIS   1   0.633  -0.168  -2.829
    5    HD1  HIS   1           HD1      HIS   1  -1.061   1.760  -3.534
    6    HD2  HIS   1           HD2      HIS   1   1.147   2.495  -0.045
    7    HE1  HIS   1           HE1      HIS   1  -2.221   3.700  -2.349
    8    H    LYS   2           H        LYS   2   3.936   0.390  -3.004
    9    HA   LYS   2           HA       LYS   2   5.983   1.082  -1.155
   10   1HB   LYS   2          1HB       LYS   2   5.966   0.033  -3.649
   11   2HB   LYS   2          2HB       LYS   2   6.294   1.708  -4.044
   12   1HG   LYS   2          1HG       LYS   2   8.434   1.526  -3.316
   13   2HG   LYS   2          2HG       LYS   2   7.901   0.960  -1.745
   14   1HD   LYS   2          1HD       LYS   2   7.619  -1.095  -3.856
   15   2HD   LYS   2          2HD       LYS   2   9.275  -0.559  -3.652
   16   1HE   LYS   2          1HE       LYS   2   9.220  -1.087  -1.256
   17   2HE   LYS   2          2HE       LYS   2   7.502  -1.426  -1.321
   18   1HZ   LYS   2          1HZ       LYS   2   8.757  -3.024  -3.252
   19   2HZ   LYS   2          2HZ       LYS   2   9.609  -3.195  -1.875
   20    H    THR   3           H        THR   3   3.330   2.763  -2.572
   21    HA   THR   3           HA       THR   3   4.573   5.329  -2.732
   22    HB   THR   3           HB       THR   3   1.623   4.513  -2.576
   23    HG1  THR   3           HG1      THR   3   3.652   4.802  -4.674
   24   1HG2  THR   3          1HG2      THR   3   3.094   7.048  -3.175
   25   2HG2  THR   3          2HG2      THR   3   1.864   6.588  -4.377
   26   3HG2  THR   3          3HG2      THR   3   1.402   6.815  -2.673
   27    H    ASP   4           H        ASP   4   3.065   3.402  -0.181
   28    HA   ASP   4           HA       ASP   4   2.728   5.683   1.491
   29   1HB   ASP   4          1HB       ASP   4   1.257   3.654   1.614
   30   2HB   ASP   4          2HB       ASP   4   2.633   2.695   2.121
   31    HD2  ASP   4           HD2      ASP   4   0.250   3.099   3.502
   32    H    SER   5           H        SER   5   5.210   3.348   0.654
   33    HA   SER   5           HA       SER   5   6.604   3.472   3.107
   34   1HB   SER   5          1HB       SER   5   6.721   1.934   0.738
   35   2HB   SER   5          2HB       SER   5   8.256   2.778   0.789
   36    HG   SER   5           HG       SER   5   7.200   1.380   3.086
   37    H    PHE   6           H        PHE   6   6.021   5.784   0.755
   38    HA   PHE   6           HA       PHE   6   8.489   6.885   0.198
   39   1HB   PHE   6          1HB       PHE   6   7.132   8.731  -0.521
   40   2HB   PHE   6          2HB       PHE   6   6.005   7.390  -0.580
   41    HD1  PHE   6           HD1      PHE   6   4.548   7.013   1.538
   42    HD2  PHE   6           HD2      PHE   6   6.598  10.634   0.705
   43    HE1  PHE   6           HE1      PHE   6   3.002   8.244   3.086
   44    HE2  PHE   6           HE2      PHE   6   5.052  11.865   2.252
   45    HZ   PHE   6           HZ       PHE   6   3.272  10.656   3.424
   46    H    VAL   7           H        VAL   7   6.747   6.716   3.218
   47    HA   VAL   7           HA       VAL   7   7.624   9.071   4.421
   48    HB   VAL   7           HB       VAL   7   7.226   7.770   6.535
   49   1HG1  VAL   7          1HG1      VAL   7   5.361   8.512   4.443
   50   2HG1  VAL   7          2HG1      VAL   7   4.724   7.159   5.409
   51   3HG1  VAL   7          3HG1      VAL   7   5.210   8.673   6.210
   52   1HG2  VAL   7          1HG2      VAL   7   7.884   5.549   5.477
   53   2HG2  VAL   7          2HG2      VAL   7   6.415   5.540   6.482
   54   3HG2  VAL   7          3HG2      VAL   7   6.279   5.549   4.708
   55    H    GLY   8           H        GLY   8   9.293   6.113   3.535
   56   1HA   GLY   8          1HA       GLY   8  11.406   6.262   5.423
   57   2HA   GLY   8          2HA       GLY   8  11.385   5.367   3.916
   58    H    LEU   9           H        LEU   9  10.579   8.123   2.575
   59    HA   LEU   9           HA       LEU   9  13.235   8.765   1.811
   60   1HB   LEU   9          1HB       LEU   9  10.576  10.070   1.222
   61   2HB   LEU   9          2HB       LEU   9  12.095  10.546   0.490
   62    HG   LEU   9           HG       LEU   9  10.999   7.737   0.265
   63   1HD1  LEU   9          1HD1      LEU   9  10.711   9.349  -2.136
   64   2HD1  LEU   9          2HD1      LEU   9   9.528   8.315  -1.300
   65   3HD1  LEU   9          3HD1      LEU   9   9.761  10.001  -0.780
   66   1HD2  LEU   9          1HD2      LEU   9  13.265   7.690  -0.282
   67   2HD2  LEU   9          2HD2      LEU   9  12.454   7.858  -1.858
   68   3HD2  LEU   9          3HD2      LEU   9  13.206   9.276  -1.089
   69    H    MET  10           H        MET  10  11.097   9.754   4.382
   70    HA   MET  10           HA       MET  10  12.391  12.286   4.708
   71   1HB   MET  10          1HB       MET  10   9.965  11.918   5.260
   72   2HB   MET  10          2HB       MET  10  10.412  10.724   6.462
   73   1HG   MET  10          1HG       MET  10  11.341  12.347   7.927
   74   2HG   MET  10          2HG       MET  10  11.575  13.519   6.645
   75   1HE   MET  10          1HE       MET  10   8.698  14.365   9.509
   76   2HE   MET  10          2HE       MET  10  10.209  13.427   9.590
   77   3HE   MET  10          3HE       MET  10  10.215  15.068   8.901
  Start of MODEL    7
    1   1H    HIS   1          1H        HIS   1   1.884   0.000   0.829
    2    HA   HIS   1           HA       HIS   1   3.117  -0.175  -0.983
    3   1HB   HIS   1          1HB       HIS   1   1.274  -1.972  -1.529
    4   2HB   HIS   1          2HB       HIS   1   0.770  -0.815  -2.744
    5    HD1  HIS   1           HD1      HIS   1   4.373  -1.654  -1.769
    6    HD2  HIS   1           HD2      HIS   1   1.749  -2.003  -5.022
    7    HE1  HIS   1           HE1      HIS   1   5.766  -2.527  -3.720
    8    H    LYS   2           H        LYS   2   2.118   0.517  -3.784
    9    HA   LYS   2           HA       LYS   2   2.328   3.378  -3.409
   10   1HB   LYS   2          1HB       LYS   2   3.113   1.461  -5.407
   11   2HB   LYS   2          2HB       LYS   2   2.113   2.690  -6.156
   12   1HG   LYS   2          1HG       LYS   2   4.379   3.436  -4.266
   13   2HG   LYS   2          2HG       LYS   2   4.675   3.148  -5.969
   14   1HD   LYS   2          1HD       LYS   2   2.370   4.897  -5.691
   15   2HD   LYS   2          2HD       LYS   2   3.693   5.541  -4.739
   16   1HE   LYS   2          1HE       LYS   2   4.947   6.060  -6.591
   17   2HE   LYS   2          2HE       LYS   2   4.542   4.565  -7.410
   18   1HZ   LYS   2          1HZ       LYS   2   3.132   5.783  -8.644
   19   2HZ   LYS   2          2HZ       LYS   2   2.193   6.027  -7.336
   20    H    THR   3           H        THR   3  -0.161   1.402  -2.974
   21    HA   THR   3           HA       THR   3  -2.084   2.486  -4.800
   22    HB   THR   3           HB       THR   3  -2.434   0.901  -2.202
   23    HG1  THR   3           HG1      THR   3  -2.162  -0.884  -3.667
   24   1HG2  THR   3          1HG2      THR   3  -4.224   0.121  -4.286
   25   2HG2  THR   3          2HG2      THR   3  -4.648   0.942  -2.765
   26   3HG2  THR   3          3HG2      THR   3  -4.291   1.899  -4.223
   27    H    ASP   4           H        ASP   4  -0.789   3.354  -1.627
   28    HA   ASP   4           HA       ASP   4  -2.984   5.032  -1.011
   29   1HB   ASP   4          1HB       ASP   4  -0.232   4.515   0.125
   30   2HB   ASP   4          2HB       ASP   4  -1.075   5.965   0.633
   31    HD2  ASP   4           HD2      ASP   4  -1.155   4.955   2.784
   32    H    SER   5           H        SER   5  -0.010   5.208  -2.883
   33    HA   SER   5           HA       SER   5   0.469   7.939  -2.666
   34   1HB   SER   5          1HB       SER   5   1.892   5.936  -3.680
   35   2HB   SER   5          2HB       SER   5   1.105   6.386  -5.180
   36    HG   SER   5           HG       SER   5   2.278   8.468  -3.617
   37    H    PHE   6           H        PHE   6  -2.037   6.126  -4.225
   38    HA   PHE   6           HA       PHE   6  -2.534   7.651  -6.481
   39   1HB   PHE   6          1HB       PHE   6  -4.088   5.929  -4.511
   40   2HB   PHE   6          2HB       PHE   6  -5.013   6.826  -5.699
   41    HD1  PHE   6           HD1      PHE   6  -5.592   5.658  -7.589
   42    HD2  PHE   6           HD2      PHE   6  -1.938   4.693  -5.658
   43    HE1  PHE   6           HE1      PHE   6  -5.178   3.848  -9.277
   44    HE2  PHE   6           HE2      PHE   6  -1.525   2.882  -7.346
   45    HZ   PHE   6           HZ       PHE   6  -3.150   2.481  -9.136
   46    H    VAL   7           H        VAL   7  -2.891   8.435  -3.093
   47    HA   VAL   7           HA       VAL   7  -5.031  10.213  -3.233
   48    HB   VAL   7           HB       VAL   7  -2.596  10.134  -1.442
   49   1HG1  VAL   7          1HG1      VAL   7  -4.698  12.105  -1.651
   50   2HG1  VAL   7          2HG1      VAL   7  -4.788  11.276  -0.078
   51   3HG1  VAL   7          3HG1      VAL   7  -3.278  12.075  -0.578
   52   1HG2  VAL   7          1HG2      VAL   7  -3.882   8.840   0.065
   53   2HG2  VAL   7          2HG2      VAL   7  -5.394   9.165  -0.817
   54   3HG2  VAL   7          3HG2      VAL   7  -4.153   8.111  -1.537
   55    H    GLY   8           H        GLY   8  -1.821  10.357  -4.558
   56   1HA   GLY   8          1HA       GLY   8  -1.326  13.112  -4.497
   57   2HA   GLY   8          2HA       GLY   8  -0.696  11.961  -5.658
   58    H    LEU   9           H        LEU   9  -3.796  11.292  -6.133
   59    HA   LEU   9           HA       LEU   9  -3.986  12.926  -8.443
   60   1HB   LEU   9          1HB       LEU   9  -4.790  10.686  -8.500
   61   2HB   LEU   9          2HB       LEU   9  -5.838  10.949  -7.120
   62    HG   LEU   9           HG       LEU   9  -6.674  12.850  -9.001
   63   1HD1  LEU   9          1HD1      LEU   9  -6.741  11.960 -11.092
   64   2HD1  LEU   9          2HD1      LEU   9  -5.218  11.230 -10.532
   65   3HD1  LEU   9          3HD1      LEU   9  -6.722  10.279 -10.506
   66   1HD2  LEU   9          1HD2      LEU   9  -7.813  10.152  -8.230
   67   2HD2  LEU   9          2HD2      LEU   9  -8.157  11.731  -7.484
   68   3HD2  LEU   9          3HD2      LEU   9  -8.695  11.397  -9.147
   69    H    MET  10           H        MET  10  -4.890  13.275  -5.091
   70    HA   MET  10           HA       MET  10  -7.038  15.047  -5.565
   71   1HB   MET  10          1HB       MET  10  -5.784  13.708  -3.351
   72   2HB   MET  10          2HB       MET  10  -5.711  15.418  -2.978
   73   1HG   MET  10          1HG       MET  10  -7.858  15.172  -2.234
   74   2HG   MET  10          2HG       MET  10  -8.309  15.178  -3.927
   75   1HE   MET  10          1HE       MET  10 -10.508  12.469  -2.343
   76   2HE   MET  10          2HE       MET  10  -9.527  13.121  -1.009
   77   3HE   MET  10          3HE       MET  10 -10.160  14.212  -2.265
  Start of MODEL    8
    1   1H    HIS   1          1H        HIS   1   1.884   0.000   0.829
    2    HA   HIS   1           HA       HIS   1   2.889   0.713  -1.120
    3   1HB   HIS   1          1HB       HIS   1   1.894  -2.085  -1.725
    4   2HB   HIS   1          2HB       HIS   1   3.317  -1.316  -2.398
    5    HD1  HIS   1           HD1      HIS   1   2.413  -3.655   0.135
    6    HD2  HIS   1           HD2      HIS   1   5.187  -0.516  -0.084
    7    HE1  HIS   1           HE1      HIS   1   4.133  -4.092   1.968
    8    H    LYS   2           H        LYS   2   2.785   0.648  -3.651
    9    HA   LYS   2           HA       LYS   2   0.210   1.771  -4.337
   10   1HB   LYS   2          1HB       LYS   2   2.856   2.361  -4.997
   11   2HB   LYS   2          2HB       LYS   2   2.207   1.656  -6.464
   12   1HG   LYS   2          1HG       LYS   2   0.688   3.799  -4.923
   13   2HG   LYS   2          2HG       LYS   2   1.898   4.217  -6.119
   14   1HD   LYS   2          1HD       LYS   2   0.213   2.226  -7.315
   15   2HD   LYS   2          2HD       LYS   2  -0.850   3.381  -6.537
   16   1HE   LYS   2          1HE       LYS   2  -0.416   4.146  -8.816
   17   2HE   LYS   2          2HE       LYS   2   0.362   5.254  -7.704
   18   1HZ   LYS   2          1HZ       LYS   2   2.248   4.814  -8.820
   19   2HZ   LYS   2          2HZ       LYS   2   2.246   3.301  -8.218
   20    H    THR   3           H        THR   3   1.115  -1.287  -3.955
   21    HA   THR   3           HA       THR   3   0.425  -2.341  -6.554
   22    HB   THR   3           HB       THR   3   0.928  -3.659  -3.833
   23    HG1  THR   3           HG1      THR   3   2.978  -3.095  -4.443
   24   1HG2  THR   3          1HG2      THR   3   0.050  -4.752  -6.372
   25   2HG2  THR   3          2HG2      THR   3   1.745  -5.226  -6.105
   26   3HG2  THR   3          3HG2      THR   3   0.505  -5.636  -4.895
   27    H    ASP   4           H        ASP   4  -1.192  -1.549  -3.511
   28    HA   ASP   4           HA       ASP   4  -3.442  -3.165  -4.125
   29   1HB   ASP   4          1HB       ASP   4  -3.280  -0.824  -2.176
   30   2HB   ASP   4          2HB       ASP   4  -4.440  -2.138  -2.140
   31    HD2  ASP   4           HD2      ASP   4  -3.218  -4.280  -2.071
   32    H    SER   5           H        SER   5  -2.242   0.072  -4.833
   33    HA   SER   5           HA       SER   5  -4.732   1.288  -5.266
   34   1HB   SER   5          1HB       SER   5  -1.883   1.955  -5.584
   35   2HB   SER   5          2HB       SER   5  -2.859   2.637  -6.869
   36    HG   SER   5           HG       SER   5  -3.512   4.123  -5.487
   37    H    PHE   6           H        PHE   6  -2.764  -0.971  -7.064
   38    HA   PHE   6           HA       PHE   6  -3.594  -0.246  -9.660
   39   1HB   PHE   6          1HB       PHE   6  -2.223  -2.476  -8.180
   40   2HB   PHE   6          2HB       PHE   6  -2.996  -2.980  -9.670
   41    HD1  PHE   6           HD1      PHE   6  -2.342  -1.807 -11.822
   42    HD2  PHE   6           HD2      PHE   6  -0.155  -1.352  -8.215
   43    HE1  PHE   6           HE1      PHE   6  -0.361  -0.987 -13.127
   44    HE2  PHE   6           HE2      PHE   6   1.827  -0.533  -9.519
   45    HZ   PHE   6           HZ       PHE   6   1.700  -0.360 -11.960
   46    H    VAL   7           H        VAL   7  -5.181  -1.843  -7.003
   47    HA   VAL   7           HA       VAL   7  -6.847  -3.571  -8.459
   48    HB   VAL   7           HB       VAL   7  -7.101  -2.227  -5.766
   49   1HG1  VAL   7          1HG1      VAL   7  -9.330  -2.728  -6.243
   50   2HG1  VAL   7          2HG1      VAL   7  -8.911  -4.197  -7.157
   51   3HG1  VAL   7          3HG1      VAL   7  -8.769  -4.182  -5.383
   52   1HG2  VAL   7          1HG2      VAL   7  -6.308  -4.268  -4.842
   53   2HG2  VAL   7          2HG2      VAL   7  -6.477  -5.124  -6.393
   54   3HG2  VAL   7          3HG2      VAL   7  -5.218  -3.881  -6.195
   55    H    GLY   8           H        GLY   8  -6.749  -0.095  -8.066
   56   1HA   GLY   8          1HA       GLY   8  -9.457   0.538  -8.405
   57   2HA   GLY   8          2HA       GLY   8  -8.085   1.554  -8.800
   58    H    LEU   9           H        LEU   9  -7.129  -0.884 -10.595
   59    HA   LEU   9           HA       LEU   9  -8.175   0.190 -12.991
   60   1HB   LEU   9          1HB       LEU   9  -5.928  -1.113 -12.323
   61   2HB   LEU   9          2HB       LEU   9  -6.843  -2.463 -12.965
   62    HG   LEU   9           HG       LEU   9  -5.319  -1.322 -14.596
   63   1HD1  LEU   9          1HD1      LEU   9  -6.617  -2.248 -16.135
   64   2HD1  LEU   9          2HD1      LEU   9  -7.944  -2.309 -14.951
   65   3HD1  LEU   9          3HD1      LEU   9  -7.772  -0.899 -16.024
   66   1HD2  LEU   9          1HD2      LEU   9  -7.343   0.893 -14.788
   67   2HD2  LEU   9          2HD2      LEU   9  -5.974   1.006 -13.656
   68   3HD2  LEU   9          3HD2      LEU   9  -5.674   0.823 -15.401
   69    H    MET  10           H        MET  10  -9.261  -2.225 -10.721
   70    HA   MET  10           HA       MET  10 -10.753  -3.715 -12.605
   71   1HB   MET  10          1HB       MET  10 -11.532  -4.916 -10.656
   72   2HB   MET  10          2HB       MET  10  -9.891  -4.442 -10.265
   73   1HG   MET  10          1HG       MET  10 -10.894  -3.669  -8.333
   74   2HG   MET  10          2HG       MET  10 -11.171  -2.245  -9.315
   75   1HE   MET  10          1HE       MET  10 -13.828  -4.235  -6.882
   76   2HE   MET  10          2HE       MET  10 -12.347  -3.249  -6.840
   77   3HE   MET  10          3HE       MET  10 -13.930  -2.468  -7.071
  Start of MODEL    9
    1   1H    HIS   1          1H        HIS   1   1.884   0.000   0.829
    2    HA   HIS   1           HA       HIS   1   1.721   0.855  -1.822
    3   1HB   HIS   1          1HB       HIS   1   3.925  -0.613  -0.348
    4   2HB   HIS   1          2HB       HIS   1   4.105   0.125  -1.927
    5    HD1  HIS   1           HD1      HIS   1   5.110   2.402  -1.843
    6    HD2  HIS   1           HD2      HIS   1   2.930   1.525   1.632
    7    HE1  HIS   1           HE1      HIS   1   5.365   4.425  -0.309
    8    H    LYS   2           H        LYS   2   2.937  -0.651  -3.600
    9    HA   LYS   2           HA       LYS   2   1.149  -2.904  -3.872
   10   1HB   LYS   2          1HB       LYS   2   2.043  -1.050  -5.638
   11   2HB   LYS   2          2HB       LYS   2   3.201  -2.329  -5.941
   12   1HG   LYS   2          1HG       LYS   2   1.286  -3.954  -6.212
   13   2HG   LYS   2          2HG       LYS   2   0.160  -2.630  -5.992
   14   1HD   LYS   2          1HD       LYS   2   1.266  -1.460  -7.973
   15   2HD   LYS   2          2HD       LYS   2   2.213  -2.911  -8.235
   16   1HE   LYS   2          1HE       LYS   2   0.328  -4.198  -8.863
   17   2HE   LYS   2          2HE       LYS   2  -0.798  -3.150  -8.023
   18   1HZ   LYS   2          1HZ       LYS   2  -0.123  -3.007 -10.697
   19   2HZ   LYS   2          2HZ       LYS   2  -1.017  -1.920  -9.877
   20    H    THR   3           H        THR   3   4.321  -2.233  -2.676
   21    HA   THR   3           HA       THR   3   5.495  -4.742  -3.369
   22    HB   THR   3           HB       THR   3   6.235  -2.686  -1.221
   23    HG1  THR   3           HG1      THR   3   7.596  -1.983  -3.124
   24   1HG2  THR   3          1HG2      THR   3   8.151  -4.349  -2.882
   25   2HG2  THR   3          2HG2      THR   3   8.414  -3.597  -1.290
   26   3HG2  THR   3          3HG2      THR   3   7.423  -5.069  -1.426
   27    H    ASP   4           H        ASP   4   3.388  -3.561  -0.788
   28    HA   ASP   4           HA       ASP   4   3.981  -5.816   0.855
   29   1HB   ASP   4          1HB       ASP   4   2.838  -3.272   1.233
   30   2HB   ASP   4          2HB       ASP   4   1.478  -4.360   1.429
   31    HD2  ASP   4           HD2      ASP   4   1.254  -5.052   3.450
   32    H    SER   5           H        SER   5   1.925  -4.992  -1.831
   33    HA   SER   5           HA       SER   5  -0.263  -6.624  -1.179
   34   1HB   SER   5          1HB       SER   5   0.690  -5.058  -3.517
   35   2HB   SER   5          2HB       SER   5  -0.285  -6.449  -3.943
   36    HG   SER   5           HG       SER   5  -0.999  -4.118  -2.458
   37    H    PHE   6           H        PHE   6   2.975  -7.286  -2.140
   38    HA   PHE   6           HA       PHE   6   2.479  -9.591  -3.715
   39   1HB   PHE   6          1HB       PHE   6   4.729  -8.113  -2.369
   40   2HB   PHE   6          2HB       PHE   6   5.030  -9.824  -2.599
   41    HD1  PHE   6           HD1      PHE   6   4.971 -10.773  -4.922
   42    HD2  PHE   6           HD2      PHE   6   4.843  -6.596  -4.187
   43    HE1  PHE   6           HE1      PHE   6   5.646 -10.334  -7.299
   44    HE2  PHE   6           HE2      PHE   6   5.518  -6.157  -6.564
   45    HZ   PHE   6           HZ       PHE   6   5.911  -8.031  -8.092
   46    H    VAL   7           H        VAL   7   2.153  -8.927  -0.360
   47    HA   VAL   7           HA       VAL   7   3.076 -11.341   0.725
   48    HB   VAL   7           HB       VAL   7   1.013  -9.325   1.623
   49   1HG1  VAL   7          1HG1      VAL   7   0.461 -11.379   2.737
   50   2HG1  VAL   7          2HG1      VAL   7   2.171 -11.702   3.111
   51   3HG1  VAL   7          3HG1      VAL   7   1.328 -10.346   3.899
   52   1HG2  VAL   7          1HG2      VAL   7   2.698  -8.264   2.795
   53   2HG2  VAL   7          2HG2      VAL   7   3.712  -9.724   2.878
   54   3HG2  VAL   7          3HG2      VAL   7   3.582  -8.816   1.353
   55    H    GLY   8           H        GLY   8   0.338 -10.541  -1.271
   56   1HA   GLY   8          1HA       GLY   8  -1.455 -12.552  -0.372
   57   2HA   GLY   8          2HA       GLY   8  -1.498 -11.690  -1.897
   58    H    LEU   9           H        LEU   9   1.528 -12.628  -2.190
   59    HA   LEU   9           HA       LEU   9   0.806 -15.028  -3.626
   60   1HB   LEU   9          1HB       LEU   9   2.797 -12.957  -3.812
   61   2HB   LEU   9          2HB       LEU   9   3.576 -14.527  -3.791
   62    HG   LEU   9           HG       LEU   9   3.173 -13.823  -6.068
   63   1HD1  LEU   9          1HD1      LEU   9   1.121 -15.973  -5.651
   64   2HD1  LEU   9          2HD1      LEU   9   2.378 -15.822  -6.902
   65   3HD1  LEU   9          3HD1      LEU   9   2.827 -16.272  -5.240
   66   1HD2  LEU   9          1HD2      LEU   9   0.197 -13.927  -5.706
   67   2HD2  LEU   9          2HD2      LEU   9   1.089 -12.436  -5.322
   68   3HD2  LEU   9          3HD2      LEU   9   1.167 -13.122  -6.962
   69    H    MET  10           H        MET  10   1.194 -14.516  -0.469
   70    HA   MET  10           HA       MET  10   3.265 -16.331   0.148
   71   1HB   MET  10          1HB       MET  10   2.519 -14.505   1.685
   72   2HB   MET  10          2HB       MET  10   0.921 -15.217   1.788
   73   1HG   MET  10          1HG       MET  10   1.794 -17.198   2.928
   74   2HG   MET  10          2HG       MET  10   3.450 -16.704   2.638
   75   1HE   MET  10          1HE       MET  10   2.214 -17.209   5.873
   76   2HE   MET  10          2HE       MET  10   3.743 -17.280   4.963
   77   3HE   MET  10          3HE       MET  10   3.561 -16.132   6.311
  Start of MODEL   10
    1   1H    HIS   1          1H        HIS   1   1.884   0.000   0.829
    2    HA   HIS   1           HA       HIS   1   3.087   0.319  -1.002
    3   1HB   HIS   1          1HB       HIS   1   1.589  -2.091  -1.193
    4   2HB   HIS   1          2HB       HIS   1   1.678  -1.418  -2.809
    5    HD1  HIS   1           HD1      HIS   1   4.277  -1.666   0.019
    6    HD2  HIS   1           HD2      HIS   1   3.808  -2.563  -4.052
    7    HE1  HIS   1           HE1      HIS   1   6.503  -2.639  -0.760
    8    H    LYS   2           H        LYS   2   2.708   0.390  -3.728
    9    HA   LYS   2           HA       LYS   2   1.411   2.895  -4.019
   10   1HB   LYS   2          1HB       LYS   2   3.082   1.086  -5.654
   11   2HB   LYS   2          2HB       LYS   2   1.937   2.048  -6.566
   12   1HG   LYS   2          1HG       LYS   2   3.138   3.950  -6.235
   13   2HG   LYS   2          2HG       LYS   2   3.205   3.686  -4.504
   14   1HD   LYS   2          1HD       LYS   2   5.270   2.643  -4.593
   15   2HD   LYS   2          2HD       LYS   2   4.945   1.885  -6.139
   16   1HE   LYS   2          1HE       LYS   2   6.299   3.468  -7.057
   17   2HE   LYS   2          2HE       LYS   2   4.986   4.600  -6.801
   18   1HZ   LYS   2          1HZ       LYS   2   6.187   4.503  -4.363
   19   2HZ   LYS   2          2HZ       LYS   2   7.467   4.381  -5.362
   20    H    THR   3           H        THR   3   0.423  -0.454  -4.237
   21    HA   THR   3           HA       THR   3  -1.752  -0.034  -6.026
   22    HB   THR   3           HB       THR   3  -1.221  -2.238  -3.965
   23    HG1  THR   3           HG1      THR   3   0.108  -3.034  -5.629
   24   1HG2  THR   3          1HG2      THR   3  -3.275  -1.823  -6.033
   25   2HG2  THR   3          2HG2      THR   3  -2.287  -3.263  -6.375
   26   3HG2  THR   3          3HG2      THR   3  -3.150  -3.124  -4.825
   27    H    ASP   4           H        ASP   4  -1.237   0.421  -2.558
   28    HA   ASP   4           HA       ASP   4  -4.009   0.455  -1.988
   29   1HB   ASP   4          1HB       ASP   4  -1.798   0.134  -0.461
   30   2HB   ASP   4          2HB       ASP   4  -1.997   1.861  -0.240
   31    HD2  ASP   4           HD2      ASP   4  -3.562   2.471   1.208
   32    H    SER   5           H        SER   5  -1.573   2.676  -3.208
   33    HA   SER   5           HA       SER   5  -2.813   5.045  -2.318
   34   1HB   SER   5          1HB       SER   5  -0.353   4.642  -3.084
   35   2HB   SER   5          2HB       SER   5  -0.964   4.815  -4.718
   36    HG   SER   5           HG       SER   5  -1.114   6.772  -2.588
   37    H    PHE   6           H        PHE   6  -3.359   2.765  -4.911
   38    HA   PHE   6           HA       PHE   6  -4.586   4.599  -6.707
   39   1HB   PHE   6          1HB       PHE   6  -3.669   1.902  -6.609
   40   2HB   PHE   6          2HB       PHE   6  -5.405   1.741  -6.788
   41    HD1  PHE   6           HD1      PHE   6  -6.201   3.834  -8.567
   42    HD2  PHE   6           HD2      PHE   6  -2.639   1.529  -8.632
   43    HE1  PHE   6           HE1      PHE   6  -5.984   4.239 -11.035
   44    HE2  PHE   6           HE2      PHE   6  -2.422   1.934 -11.100
   45    HZ   PHE   6           HZ       PHE   6  -4.097   3.284 -12.272
   46    H    VAL   7           H        VAL   7  -5.564   2.964  -3.781
   47    HA   VAL   7           HA       VAL   7  -8.294   2.657  -4.335
   48    HB   VAL   7           HB       VAL   7  -6.744   3.030  -1.768
   49   1HG1  VAL   7          1HG1      VAL   7  -9.627   2.962  -2.237
   50   2HG1  VAL   7          2HG1      VAL   7  -9.085   1.659  -1.152
   51   3HG1  VAL   7          3HG1      VAL   7  -8.716   3.355  -0.759
   52   1HG2  VAL   7          1HG2      VAL   7  -6.991   0.600  -1.551
   53   2HG2  VAL   7          2HG2      VAL   7  -7.866   0.542  -3.100
   54   3HG2  VAL   7          3HG2      VAL   7  -6.153   1.025  -3.063
   55    H    GLY   8           H        GLY   8  -6.283   5.455  -3.744
   56   1HA   GLY   8          1HA       GLY   8  -8.083   7.216  -2.564
   57   2HA   GLY   8          2HA       GLY   8  -6.753   7.648  -3.620
   58    H    LEU   9           H        LEU   9  -8.144   5.718  -5.724
   59    HA   LEU   9           HA       LEU   9  -9.432   7.799  -7.121
   60   1HB   LEU   9          1HB       LEU   9  -8.192   5.909  -8.131
   61   2HB   LEU   9          2HB       LEU   9  -9.466   4.819  -7.621
   62    HG   LEU   9           HG       LEU   9 -10.736   6.898  -9.070
   63   1HD1  LEU   9          1HD1      LEU   9  -8.278   5.849 -10.499
   64   2HD1  LEU   9          2HD1      LEU   9  -9.608   6.756 -11.257
   65   3HD1  LEU   9          3HD1      LEU   9  -8.595   7.533 -10.017
   66   1HD2  LEU   9          1HD2      LEU   9 -10.354   3.978  -9.229
   67   2HD2  LEU   9          2HD2      LEU   9 -11.831   4.961  -9.369
   68   3HD2  LEU   9          3HD2      LEU   9 -10.749   4.776 -10.770
   69    H    MET  10           H        MET  10 -10.453   5.565  -4.649
   70    HA   MET  10           HA       MET  10 -13.191   5.619  -5.427
   71   1HB   MET  10          1HB       MET  10 -11.482   4.196  -3.570
   72   2HB   MET  10          2HB       MET  10 -12.788   4.899  -2.636
   73   1HG   MET  10          1HG       MET  10 -14.346   3.929  -4.542
   74   2HG   MET  10          2HG       MET  10 -12.967   2.921  -4.933
   75   1HE   MET  10          1HE       MET  10 -16.035   2.599  -3.719
   76   2HE   MET  10          2HE       MET  10 -15.259   1.063  -4.172
   77   3HE   MET  10          3HE       MET  10 -15.942   1.268  -2.541
  Start of MODEL   11
    1   1H    HIS   1          1H        HIS   1   1.884   0.000   0.829
    2    HA   HIS   1           HA       HIS   1   1.339   0.013  -2.051
    3   1HB   HIS   1          1HB       HIS   1   3.099   1.672  -0.372
    4   2HB   HIS   1          2HB       HIS   1   3.897   0.999  -1.779
    5    HD1  HIS   1           HD1      HIS   1   0.578   2.813  -1.080
    6    HD2  HIS   1           HD2      HIS   1   3.614   2.594  -3.967
    7    HE1  HIS   1           HE1      HIS   1  -0.016   4.528  -2.874
    8    H    LYS   2           H        LYS   2   3.842  -0.595  -3.044
    9    HA   LYS   2           HA       LYS   2   3.966  -3.374  -2.486
   10   1HB   LYS   2          1HB       LYS   2   4.309  -2.545  -4.731
   11   2HB   LYS   2          2HB       LYS   2   5.654  -1.547  -4.216
   12   1HG   LYS   2          1HG       LYS   2   6.097  -4.300  -3.362
   13   2HG   LYS   2          2HG       LYS   2   5.739  -4.267  -5.077
   14   1HD   LYS   2          1HD       LYS   2   7.952  -3.759  -5.330
   15   2HD   LYS   2          2HD       LYS   2   7.474  -2.133  -4.885
   16   1HE   LYS   2          1HE       LYS   2   8.344  -2.307  -2.734
   17   2HE   LYS   2          2HE       LYS   2   7.999  -4.021  -2.612
   18   1HZ   LYS   2          1HZ       LYS   2  10.128  -4.387  -3.173
   19   2HZ   LYS   2          2HZ       LYS   2   9.890  -3.722  -4.641
   20    H    THR   3           H        THR   3   5.452  -0.514  -1.151
   21    HA   THR   3           HA       THR   3   7.829  -1.784  -0.221
   22    HB   THR   3           HB       THR   3   6.397   0.769   0.687
   23    HG1  THR   3           HG1      THR   3   6.893   0.999  -1.512
   24   1HG2  THR   3          1HG2      THR   3   8.916  -0.512   1.460
   25   2HG2  THR   3          2HG2      THR   3   9.229   1.033   0.633
   26   3HG2  THR   3          3HG2      THR   3   8.196   0.993   2.081
   27    H    ASP   4           H        ASP   4   4.493  -1.549   0.923
   28    HA   ASP   4           HA       ASP   4   5.084  -2.142   3.589
   29   1HB   ASP   4          1HB       ASP   4   2.934  -1.224   3.162
   30   2HB   ASP   4          2HB       ASP   4   2.626  -2.318   1.828
   31    HD2  ASP   4           HD2      ASP   4   1.258  -4.764   3.764
   32    H    SER   5           H        SER   5   4.678  -4.012   0.592
   33    HA   SER   5           HA       SER   5   4.119  -6.474   1.778
   34   1HB   SER   5          1HB       SER   5   3.891  -5.704  -0.702
   35   2HB   SER   5          2HB       SER   5   5.588  -6.112  -0.857
   36    HG   SER   5           HG       SER   5   5.162  -8.259  -0.580
   37    H    PHE   6           H        PHE   6   7.018  -4.545   1.497
   38    HA   PHE   6           HA       PHE   6   8.864  -6.707   1.607
   39   1HB   PHE   6          1HB       PHE   6   8.805  -3.888   1.188
   40   2HB   PHE   6          2HB       PHE   6   9.679  -4.063   2.697
   41    HD1  PHE   6           HD1      PHE   6   9.620  -5.622  -0.702
   42    HD2  PHE   6           HD2      PHE   6  11.967  -4.266   2.564
   43    HE1  PHE   6           HE1      PHE   6  11.712  -6.170  -1.977
   44    HE2  PHE   6           HE2      PHE   6  14.058  -4.814   1.289
   45    HZ   PHE   6           HZ       PHE   6  13.906  -5.760  -0.966
   46    H    VAL   7           H        VAL   7   6.822  -5.087   3.919
   47    HA   VAL   7           HA       VAL   7   8.427  -5.264   6.194
   48    HB   VAL   7           HB       VAL   7   5.425  -5.386   5.850
   49   1HG1  VAL   7          1HG1      VAL   7   5.185  -4.879   8.154
   50   2HG1  VAL   7          2HG1      VAL   7   6.344  -6.228   8.073
   51   3HG1  VAL   7          3HG1      VAL   7   6.927  -4.569   8.349
   52   1HG2  VAL   7          1HG2      VAL   7   5.384  -3.121   5.735
   53   2HG2  VAL   7          2HG2      VAL   7   6.776  -2.929   6.827
   54   3HG2  VAL   7          3HG2      VAL   7   7.039  -3.341   5.116
   55    H    GLY   8           H        GLY   8   6.851  -7.696   4.240
   56   1HA   GLY   8          1HA       GLY   8   6.362  -9.691   6.127
   57   2HA   GLY   8          2HA       GLY   8   6.714  -9.930   4.427
   58    H    LEU   9           H        LEU   9   9.369  -8.275   5.081
   59    HA   LEU   9           HA       LEU   9  11.004 -10.555   5.288
   60   1HB   LEU   9          1HB       LEU   9  11.590  -8.492   4.091
   61   2HB   LEU   9          2HB       LEU   9  11.670  -7.626   5.612
   62    HG   LEU   9           HG       LEU   9  13.426 -10.010   4.991
   63   1HD1  LEU   9          1HD1      LEU   9  15.036  -8.709   4.023
   64   2HD1  LEU   9          2HD1      LEU   9  13.576  -7.872   3.444
   65   3HD1  LEU   9          3HD1      LEU   9  14.484  -7.221   4.829
   66   1HD2  LEU   9          1HD2      LEU   9  14.663  -8.210   6.771
   67   2HD2  LEU   9          2HD2      LEU   9  12.984  -8.395   7.331
   68   3HD2  LEU   9          3HD2      LEU   9  14.014  -9.831   7.121
   69    H    MET  10           H        MET  10   9.295  -8.648   7.626
   70    HA   MET  10           HA       MET  10  11.110  -9.026   9.746
   71   1HB   MET  10          1HB       MET  10   9.042  -7.362   9.382
   72   2HB   MET  10          2HB       MET  10   8.107  -8.662  10.094
   73   1HG   MET  10          1HG       MET  10  10.106  -8.580  11.923
   74   2HG   MET  10          2HG       MET  10  10.216  -6.924  11.359
   75   1HE   MET  10          1HE       MET  10   8.494  -7.204  14.768
   76   2HE   MET  10          2HE       MET  10   8.052  -8.854  14.268
   77   3HE   MET  10          3HE       MET  10   9.696  -8.243  13.967
  Start of MODEL   12
    1   1H    HIS   1          1H        HIS   1   1.884   0.000   0.829
    2    HA   HIS   1           HA       HIS   1   1.828   0.930  -1.758
    3   1HB   HIS   1          1HB       HIS   1   3.767  -0.496  -0.022
    4   2HB   HIS   1          2HB       HIS   1   4.076  -0.590  -1.744
    5    HD1  HIS   1           HD1      HIS   1   3.470   2.076   0.938
    6    HD2  HIS   1           HD2      HIS   1   5.343   1.612  -2.787
    7    HE1  HIS   1           HE1      HIS   1   4.726   4.252   0.493
    8    H    LYS   2           H        LYS   2   3.017  -0.703  -3.554
    9    HA   LYS   2           HA       LYS   2   0.879  -2.428  -4.274
   10   1HB   LYS   2          1HB       LYS   2   3.132  -1.179  -5.532
   11   2HB   LYS   2          2HB       LYS   2   3.190  -2.895  -5.881
   12   1HG   LYS   2          1HG       LYS   2   0.657  -1.223  -6.205
   13   2HG   LYS   2          2HG       LYS   2   1.804  -1.476  -7.507
   14   1HD   LYS   2          1HD       LYS   2   1.131  -4.026  -6.240
   15   2HD   LYS   2          2HD       LYS   2  -0.328  -3.192  -6.738
   16   1HE   LYS   2          1HE       LYS   2   2.034  -3.421  -8.637
   17   2HE   LYS   2          2HE       LYS   2   0.901  -4.747  -8.469
   18   1HZ   LYS   2          1HZ       LYS   2   0.519  -2.672 -10.128
   19   2HZ   LYS   2          2HZ       LYS   2  -0.704  -3.578  -9.549
   20    H    THR   3           H        THR   3   3.705  -2.737  -2.292
   21    HA   THR   3           HA       THR   3   4.126  -5.527  -2.751
   22    HB   THR   3           HB       THR   3   4.984  -3.673  -0.466
   23    HG1  THR   3           HG1      THR   3   6.921  -3.645  -1.959
   24   1HG2  THR   3          1HG2      THR   3   5.424  -6.497  -0.958
   25   2HG2  THR   3          2HG2      THR   3   6.947  -5.625  -1.256
   26   3HG2  THR   3          3HG2      THR   3   6.133  -5.482   0.321
   27    H    ASP   4           H        ASP   4   1.988  -3.581  -0.716
   28    HA   ASP   4           HA       ASP   4   1.469  -5.583   1.150
   29   1HB   ASP   4          1HB       ASP   4   0.859  -3.311   1.670
   30   2HB   ASP   4          2HB       ASP   4  -0.060  -3.136   0.188
   31    HD2  ASP   4           HD2      ASP   4  -0.507  -5.840   2.465
   32    H    SER   5           H        SER   5   0.276  -4.789  -2.115
   33    HA   SER   5           HA       SER   5  -2.044  -6.383  -1.937
   34   1HB   SER   5          1HB       SER   5  -1.185  -4.424  -3.643
   35   2HB   SER   5          2HB       SER   5  -0.833  -5.839  -4.616
   36    HG   SER   5           HG       SER   5  -2.920  -5.529  -5.152
   37    H    PHE   6           H        PHE   6   1.348  -6.998  -2.396
   38    HA   PHE   6           HA       PHE   6   1.066  -9.343  -3.981
   39   1HB   PHE   6          1HB       PHE   6   3.081  -7.577  -3.011
   40   2HB   PHE   6          2HB       PHE   6   3.431  -9.090  -2.197
   41    HD1  PHE   6           HD1      PHE   6   3.028 -11.178  -4.033
   42    HD2  PHE   6           HD2      PHE   6   4.416  -7.252  -4.849
   43    HE1  PHE   6           HE1      PHE   6   4.192 -12.017  -6.092
   44    HE2  PHE   6           HE2      PHE   6   5.581  -8.091  -6.908
   45    HZ   PHE   6           HZ       PHE   6   5.455 -10.464  -7.505
   46    H    VAL   7           H        VAL   7   0.684  -8.567  -0.591
   47    HA   VAL   7           HA       VAL   7   1.434 -11.012   0.530
   48    HB   VAL   7           HB       VAL   7  -0.525  -8.868   1.354
   49   1HG1  VAL   7          1HG1      VAL   7  -1.122 -11.068   2.368
   50   2HG1  VAL   7          2HG1      VAL   7   0.512 -11.147   3.071
   51   3HG1  VAL   7          3HG1      VAL   7  -0.607  -9.852   3.562
   52   1HG2  VAL   7          1HG2      VAL   7   1.906  -9.283   2.943
   53   2HG2  VAL   7          2HG2      VAL   7   2.238  -8.845   1.250
   54   3HG2  VAL   7          3HG2      VAL   7   1.222  -7.788   2.260
   55    H    GLY   8           H        GLY   8  -1.190 -10.135  -1.565
   56   1HA   GLY   8          1HA       GLY   8  -3.167 -11.939  -0.689
   57   2HA   GLY   8          2HA       GLY   8  -3.012 -11.237  -2.287
   58    H    LEU   9           H        LEU   9  -0.064 -12.429  -2.223
   59    HA   LEU   9           HA       LEU   9  -0.722 -14.727  -3.716
   60   1HB   LEU   9          1HB       LEU   9   1.322 -13.115  -3.794
   61   2HB   LEU   9          2HB       LEU   9   1.994 -14.177  -2.572
   62    HG   LEU   9           HG       LEU   9   0.948 -15.681  -4.843
   63   1HD1  LEU   9          1HD1      LEU   9   1.750 -13.363  -5.803
   64   2HD1  LEU   9          2HD1      LEU   9   3.365 -14.077  -5.579
   65   3HD1  LEU   9          3HD1      LEU   9   2.168 -14.891  -6.615
   66   1HD2  LEU   9          1HD2      LEU   9   3.834 -15.727  -4.281
   67   2HD2  LEU   9          2HD2      LEU   9   2.803 -16.050  -2.866
   68   3HD2  LEU   9          3HD2      LEU   9   2.645 -17.050  -4.330
   69    H    MET  10           H        MET  10  -0.334 -14.088  -0.309
   70    HA   MET  10           HA       MET  10   0.416 -16.739   0.357
   71   1HB   MET  10          1HB       MET  10   0.936 -14.724   1.772
   72   2HB   MET  10          2HB       MET  10  -0.777 -14.455   2.028
   73   1HG   MET  10          1HG       MET  10  -0.424 -17.147   2.771
   74   2HG   MET  10          2HG       MET  10   1.032 -16.369   3.360
   75   1HE   MET  10          1HE       MET  10  -3.244 -15.904   4.729
   76   2HE   MET  10          2HE       MET  10  -2.614 -16.711   3.272
   77   3HE   MET  10          3HE       MET  10  -2.277 -17.390   4.882
  Start of MODEL   13
    1   1H    HIS   1          1H        HIS   1   1.884   0.000   0.829
    2    HA   HIS   1           HA       HIS   1   3.104  -0.246  -0.991
    3   1HB   HIS   1          1HB       HIS   1   0.568  -1.405  -1.854
    4   2HB   HIS   1          2HB       HIS   1   1.428  -0.656  -3.185
    5    HD1  HIS   1           HD1      HIS   1   3.041  -2.170  -4.333
    6    HD2  HIS   1           HD2      HIS   1   2.476  -3.237  -0.316
    7    HE1  HIS   1           HE1      HIS   1   4.425  -4.279  -3.952
    8    H    LYS   2           H        LYS   2   3.167   0.766  -3.466
    9    HA   LYS   2           HA       LYS   2   2.706   3.577  -2.972
   10   1HB   LYS   2          1HB       LYS   2   4.701   2.089  -4.248
   11   2HB   LYS   2          2HB       LYS   2   3.853   2.882  -5.560
   12   1HG   LYS   2          1HG       LYS   2   4.015   5.054  -4.135
   13   2HG   LYS   2          2HG       LYS   2   5.164   4.183  -3.139
   14   1HD   LYS   2          1HD       LYS   2   6.826   4.447  -4.668
   15   2HD   LYS   2          2HD       LYS   2   5.820   3.837  -5.967
   16   1HE   LYS   2          1HE       LYS   2   4.666   6.164  -5.963
   17   2HE   LYS   2          2HE       LYS   2   5.981   6.700  -4.935
   18   1HZ   LYS   2          1HZ       LYS   2   6.644   5.305  -7.439
   19   2HZ   LYS   2          2HZ       LYS   2   6.204   6.871  -7.516
   20    H    THR   3           H        THR   3   0.648   1.242  -3.759
   21    HA   THR   3           HA       THR   3  -0.460   2.418  -6.170
   22    HB   THR   3           HB       THR   3  -1.439   0.122  -4.393
   23    HG1  THR   3           HG1      THR   3  -0.172  -1.102  -5.976
   24   1HG2  THR   3          1HG2      THR   3  -2.201  -0.614  -6.820
   25   2HG2  THR   3          2HG2      THR   3  -3.205   0.553  -5.926
   26   3HG2  THR   3          3HG2      THR   3  -2.088   1.124  -7.189
   27    H    ASP   4           H        ASP   4  -0.903   2.526  -2.665
   28    HA   ASP   4           HA       ASP   4  -3.514   3.584  -2.845
   29   1HB   ASP   4          1HB       ASP   4  -2.822   2.447  -0.811
   30   2HB   ASP   4          2HB       ASP   4  -1.420   3.484  -0.634
   31    HD2  ASP   4           HD2      ASP   4  -3.151   5.710   1.307
   32    H    SER   5           H        SER   5  -0.187   4.787  -2.968
   33    HA   SER   5           HA       SER   5  -0.820   7.443  -2.248
   34   1HB   SER   5          1HB       SER   5   1.576   5.996  -3.354
   35   2HB   SER   5          2HB       SER   5   1.538   7.740  -3.513
   36    HG   SER   5           HG       SER   5   2.119   6.243  -1.308
   37    H    PHE   6           H        PHE   6  -1.071   5.495  -5.142
   38    HA   PHE   6           HA       PHE   6  -0.863   7.617  -7.011
   39   1HB   PHE   6          1HB       PHE   6  -1.623   4.712  -6.841
   40   2HB   PHE   6          2HB       PHE   6  -2.389   5.575  -8.160
   41    HD1  PHE   6           HD1      PHE   6   1.042   5.876  -6.721
   42    HD2  PHE   6           HD2      PHE   6  -1.329   4.920 -10.108
   43    HE1  PHE   6           HE1      PHE   6   3.121   5.609  -8.102
   44    HE2  PHE   6           HE2      PHE   6   0.750   4.653 -11.488
   45    HZ   PHE   6           HZ       PHE   6   2.950   5.000 -10.469
   46    H    VAL   7           H        VAL   7  -3.346   6.513  -4.816
   47    HA   VAL   7           HA       VAL   7  -5.606   7.240  -6.307
   48    HB   VAL   7           HB       VAL   7  -5.079   7.049  -3.337
   49   1HG1  VAL   7          1HG1      VAL   7  -7.799   7.082  -4.672
   50   2HG1  VAL   7          2HG1      VAL   7  -7.421   7.141  -2.934
   51   3HG1  VAL   7          3HG1      VAL   7  -7.041   8.534  -3.975
   52   1HG2  VAL   7          1HG2      VAL   7  -4.850   4.886  -4.086
   53   2HG2  VAL   7          2HG2      VAL   7  -6.609   4.941  -3.821
   54   3HG2  VAL   7          3HG2      VAL   7  -5.950   5.126  -5.464
   55    H    GLY   8           H        GLY   8  -3.099   9.091  -4.727
   56   1HA   GLY   8          1HA       GLY   8  -4.484  11.418  -4.045
   57   2HA   GLY   8          2HA       GLY   8  -2.786  11.300  -4.464
   58    H    LEU   9           H        LEU   9  -3.812   9.998  -7.171
   59    HA   LEU   9           HA       LEU   9  -3.902  12.537  -8.544
   60   1HB   LEU   9          1HB       LEU   9  -2.876   9.965  -9.063
   61   2HB   LEU   9          2HB       LEU   9  -4.147  10.224 -10.241
   62    HG   LEU   9           HG       LEU   9  -2.434  12.568 -10.004
   63   1HD1  LEU   9          1HD1      LEU   9  -0.471  11.538  -9.682
   64   2HD1  LEU   9          2HD1      LEU   9  -1.127   9.934 -10.090
   65   3HD1  LEU   9          3HD1      LEU   9  -0.631  11.049 -11.386
   66   1HD2  LEU   9          1HD2      LEU   9  -2.181  11.666 -12.559
   67   2HD2  LEU   9          2HD2      LEU   9  -3.715  10.906 -12.075
   68   3HD2  LEU   9          3HD2      LEU   9  -3.523  12.672 -11.964
   69    H    MET  10           H        MET  10  -6.168  10.988  -6.858
   70    HA   MET  10           HA       MET  10  -8.185  10.601  -8.776
   71   1HB   MET  10          1HB       MET  10  -8.134   9.527  -6.502
   72   2HB   MET  10          2HB       MET  10  -8.313  11.099  -5.749
   73   1HG   MET  10          1HG       MET  10 -10.558  11.353  -6.499
   74   2HG   MET  10          2HG       MET  10 -10.369  10.172  -7.780
   75   1HE   MET  10          1HE       MET  10 -11.054   7.450  -7.316
   76   2HE   MET  10          2HE       MET  10 -12.470   7.657  -6.258
   77   3HE   MET  10          3HE       MET  10 -12.132   8.849  -7.536
  Start of MODEL   14
    1   1H    HIS   1          1H        HIS   1   1.884   0.000   0.829
    2    HA   HIS   1           HA       HIS   1   1.566   0.694  -1.915
    3   1HB   HIS   1          1HB       HIS   1   3.662   0.651   0.044
    4   2HB   HIS   1          2HB       HIS   1   4.204  -0.233  -1.368
    5    HD1  HIS   1           HD1      HIS   1   5.915   1.757  -1.794
    6    HD2  HIS   1           HD2      HIS   1   1.860   2.774  -2.141
    7    HE1  HIS   1           HE1      HIS   1   5.843   4.013  -2.984
    8    H    LYS   2           H        LYS   2   3.327  -0.816  -3.362
    9    HA   LYS   2           HA       LYS   2   1.889  -3.321  -3.505
   10   1HB   LYS   2          1HB       LYS   2   3.163  -1.546  -5.354
   11   2HB   LYS   2          2HB       LYS   2   3.940  -3.111  -5.482
   12   1HG   LYS   2          1HG       LYS   2   0.908  -2.778  -5.477
   13   2HG   LYS   2          2HG       LYS   2   1.857  -2.760  -6.950
   14   1HD   LYS   2          1HD       LYS   2   2.849  -5.043  -5.897
   15   2HD   LYS   2          2HD       LYS   2   1.302  -5.049  -5.073
   16   1HE   LYS   2          1HE       LYS   2   0.431  -4.469  -7.586
   17   2HE   LYS   2          2HE       LYS   2   1.896  -5.335  -8.004
   18   1HZ   LYS   2          1HZ       LYS   2   0.871  -7.248  -7.479
   19   2HZ   LYS   2          2HZ       LYS   2   0.527  -6.745  -5.969
   20    H    THR   3           H        THR   3   4.161  -2.348  -1.461
   21    HA   THR   3           HA       THR   3   6.083  -4.483  -1.895
   22    HB   THR   3           HB       THR   3   5.835  -2.366   0.307
   23    HG1  THR   3           HG1      THR   3   6.054  -1.779  -2.107
   24   1HG2  THR   3          1HG2      THR   3   7.818  -4.493  -0.357
   25   2HG2  THR   3          2HG2      THR   3   8.518  -2.867  -0.179
   26   3HG2  THR   3          3HG2      THR   3   7.597  -3.591   1.161
   27    H    ASP   4           H        ASP   4   3.195  -3.780   0.019
   28    HA   ASP   4           HA       ASP   4   3.749  -5.879   1.854
   29   1HB   ASP   4          1HB       ASP   4   2.057  -3.657   1.795
   30   2HB   ASP   4          2HB       ASP   4   0.934  -4.984   1.572
   31    HD2  ASP   4           HD2      ASP   4   0.058  -4.666   3.501
   32    H    SER   5           H        SER   5   2.261  -5.444  -1.304
   33    HA   SER   5           HA       SER   5   0.500  -7.626  -1.171
   34   1HB   SER   5          1HB       SER   5   0.658  -5.559  -2.836
   35   2HB   SER   5          2HB       SER   5   1.685  -6.631  -3.768
   36    HG   SER   5           HG       SER   5  -1.099  -6.845  -3.172
   37    H    PHE   6           H        PHE   6   3.931  -7.341  -1.411
   38    HA   PHE   6           HA       PHE   6   4.390  -9.639  -3.023
   39   1HB   PHE   6          1HB       PHE   6   5.798  -7.437  -1.886
   40   2HB   PHE   6          2HB       PHE   6   6.465  -8.828  -1.054
   41    HD1  PHE   6           HD1      PHE   6   6.529  -6.885  -4.038
   42    HD2  PHE   6           HD2      PHE   6   7.368 -10.749  -2.497
   43    HE1  PHE   6           HE1      PHE   6   8.025  -7.343  -6.001
   44    HE2  PHE   6           HE2      PHE   6   8.864 -11.207  -4.460
   45    HZ   PHE   6           HZ       PHE   6   9.174  -9.499  -6.189
   46    H    VAL   7           H        VAL   7   3.261  -9.203   0.177
   47    HA   VAL   7           HA       VAL   7   4.633 -11.303   1.460
   48    HB   VAL   7           HB       VAL   7   1.973  -9.967   1.991
   49   1HG1  VAL   7          1HG1      VAL   7   2.088 -12.207   3.034
   50   2HG1  VAL   7          2HG1      VAL   7   3.604 -11.740   3.841
   51   3HG1  VAL   7          3HG1      VAL   7   2.088 -10.898   4.241
   52   1HG2  VAL   7          1HG2      VAL   7   3.170  -8.641   3.623
   53   2HG2  VAL   7          2HG2      VAL   7   4.674  -9.542   3.312
   54   3HG2  VAL   7          3HG2      VAL   7   3.985  -8.495   2.047
   55    H    GLY   8           H        GLY   8   2.064 -11.166  -0.913
   56   1HA   GLY   8          1HA       GLY   8   0.841 -13.665  -0.279
   57   2HA   GLY   8          2HA       GLY   8   0.667 -12.731  -1.752
   58    H    LEU   9           H        LEU   9   3.871 -12.753  -1.724
   59    HA   LEU   9           HA       LEU   9   4.083 -14.840  -3.604
   60   1HB   LEU   9          1HB       LEU   9   5.409 -12.625  -3.309
   61   2HB   LEU   9          2HB       LEU   9   6.414 -13.558  -2.218
   62    HG   LEU   9           HG       LEU   9   6.205 -15.144  -4.525
   63   1HD1  LEU   9          1HD1      LEU   9   5.318 -13.332  -5.826
   64   2HD1  LEU   9          2HD1      LEU   9   6.589 -12.228  -5.248
   65   3HD1  LEU   9          3HD1      LEU   9   7.012 -13.597  -6.304
   66   1HD2  LEU   9          1HD2      LEU   9   8.173 -15.102  -3.199
   67   2HD2  LEU   9          2HD2      LEU   9   8.625 -14.485  -4.806
   68   3HD2  LEU   9          3HD2      LEU   9   8.393 -13.354  -3.451
   69    H    MET  10           H        MET  10   4.041 -14.787  -0.159
   70    HA   MET  10           HA       MET  10   5.826 -16.922   0.255
   71   1HB   MET  10          1HB       MET  10   4.781 -15.084   1.889
   72   2HB   MET  10          2HB       MET  10   3.482 -16.245   2.079
   73   1HG   MET  10          1HG       MET  10   6.400 -17.037   2.466
   74   2HG   MET  10          2HG       MET  10   5.448 -16.370   3.777
   75   1HE   MET  10          1HE       MET  10   3.075 -17.373   4.482
   76   2HE   MET  10          2HE       MET  10   3.212 -19.088   4.939
   77   3HE   MET  10          3HE       MET  10   4.474 -17.932   5.429
  Start of MODEL   15
    1   1H    HIS   1          1H        HIS   1   1.884   0.000   0.829
    2    HA   HIS   1           HA       HIS   1   1.430   0.457  -1.997
    3   1HB   HIS   1          1HB       HIS   1   3.519   1.065  -0.069
    4   2HB   HIS   1          2HB       HIS   1   4.185   0.295  -1.495
    5    HD1  HIS   1           HD1      HIS   1   3.490   3.545  -0.257
    6    HD2  HIS   1           HD2      HIS   1   2.965   1.689  -3.982
    7    HE1  HIS   1           HE1      HIS   1   3.292   5.425  -1.971
    8    H    LYS   2           H        LYS   2   3.707  -0.793  -3.094
    9    HA   LYS   2           HA       LYS   2   2.732  -3.446  -3.301
   10   1HB   LYS   2          1HB       LYS   2   4.980  -1.861  -4.499
   11   2HB   LYS   2          2HB       LYS   2   5.002  -3.606  -4.649
   12   1HG   LYS   2          1HG       LYS   2   2.877  -3.643  -5.794
   13   2HG   LYS   2          2HG       LYS   2   2.523  -1.984  -5.354
   14   1HD   LYS   2          1HD       LYS   2   3.340  -1.460  -7.421
   15   2HD   LYS   2          2HD       LYS   2   4.919  -1.661  -6.689
   16   1HE   LYS   2          1HE       LYS   2   3.973  -4.286  -7.394
   17   2HE   LYS   2          2HE       LYS   2   3.688  -3.247  -8.776
   18   1HZ   LYS   2          1HZ       LYS   2   5.918  -2.946  -9.084
   19   2HZ   LYS   2          2HZ       LYS   2   6.289  -2.949  -7.498
   20    H    THR   3           H        THR   3   4.957  -1.802  -1.177
   21    HA   THR   3           HA       THR   3   6.569  -4.062  -0.550
   22    HB   THR   3           HB       THR   3   5.991  -1.446   0.940
   23    HG1  THR   3           HG1      THR   3   8.077  -2.408  -0.891
   24   1HG2  THR   3          1HG2      THR   3   7.372  -3.631   1.942
   25   2HG2  THR   3          2HG2      THR   3   8.661  -2.771   1.067
   26   3HG2  THR   3          3HG2      THR   3   7.751  -1.940   2.352
   27    H    ASP   4           H        ASP   4   3.395  -2.895   0.482
   28    HA   ASP   4           HA       ASP   4   3.427  -4.562   2.795
   29   1HB   ASP   4          1HB       ASP   4   1.618  -2.566   1.536
   30   2HB   ASP   4          2HB       ASP   4   0.770  -3.874   2.337
   31    HD2  ASP   4           HD2      ASP   4   0.839  -2.049   5.106
   32    H    SER   5           H        SER   5   2.718  -4.798  -0.615
   33    HA   SER   5           HA       SER   5   0.701  -6.738  -0.476
   34   1HB   SER   5          1HB       SER   5   2.488  -5.584  -2.581
   35   2HB   SER   5          2HB       SER   5   1.815  -7.164  -2.930
   36    HG   SER   5           HG       SER   5  -0.298  -5.968  -2.098
   37    H    PHE   6           H        PHE   6   3.954  -6.839   0.434
   38    HA   PHE   6           HA       PHE   6   4.911  -9.201  -0.601
   39   1HB   PHE   6          1HB       PHE   6   5.653  -7.238   1.230
   40   2HB   PHE   6          2HB       PHE   6   5.357  -8.582   2.315
   41    HD1  PHE   6           HD1      PHE   6   7.691  -7.066   0.106
   42    HD2  PHE   6           HD2      PHE   6   6.581 -10.793   1.805
   43    HE1  PHE   6           HE1      PHE   6   9.976  -7.976  -0.397
   44    HE2  PHE   6           HE2      PHE   6   8.865 -11.703   1.303
   45    HZ   PHE   6           HZ       PHE   6  10.536 -10.284   0.207
   46    H    VAL   7           H        VAL   7   2.236  -8.683   1.556
   47    HA   VAL   7           HA       VAL   7   2.355 -10.974   3.118
   48    HB   VAL   7           HB       VAL   7  -0.154 -10.665   3.193
   49   1HG1  VAL   7          1HG1      VAL   7   1.687  -8.326   3.782
   50   2HG1  VAL   7          2HG1      VAL   7   0.016  -8.461   4.380
   51   3HG1  VAL   7          3HG1      VAL   7   1.238  -9.657   4.876
   52   1HG2  VAL   7          1HG2      VAL   7  -0.217  -9.637   0.850
   53   2HG2  VAL   7          2HG2      VAL   7  -1.193  -8.840   2.107
   54   3HG2  VAL   7          3HG2      VAL   7   0.365  -8.138   1.612
   55    H    GLY   8           H        GLY   8   1.776 -10.534  -0.308
   56   1HA   GLY   8          1HA       GLY   8   0.188 -12.761  -0.874
   57   2HA   GLY   8          2HA       GLY   8   1.320 -11.983  -1.962
   58    H    LEU   9           H        LEU   9   3.483 -12.538   0.288
   59    HA   LEU   9           HA       LEU   9   4.242 -15.085  -0.843
   60   1HB   LEU   9          1HB       LEU   9   5.568 -12.782   0.104
   61   2HB   LEU   9          2HB       LEU   9   6.021 -14.085   1.184
   62    HG   LEU   9           HG       LEU   9   6.151 -14.822  -1.662
   63   1HD1  LEU   9          1HD1      LEU   9   6.782 -12.398  -1.737
   64   2HD1  LEU   9          2HD1      LEU   9   8.140 -12.777  -0.650
   65   3HD1  LEU   9          3HD1      LEU   9   8.060 -13.520  -2.265
   66   1HD2  LEU   9          1HD2      LEU   9   7.301 -16.399  -0.582
   67   2HD2  LEU   9          2HD2      LEU   9   8.628 -15.215  -0.513
   68   3HD2  LEU   9          3HD2      LEU   9   7.513 -15.383   0.864
   69    H    MET  10           H        MET  10   2.683 -13.798   2.011
   70    HA   MET  10           HA       MET  10   3.411 -15.951   3.695
   71   1HB   MET  10          1HB       MET  10   1.953 -13.436   3.837
   72   2HB   MET  10          2HB       MET  10   0.938 -14.688   4.523
   73   1HG   MET  10          1HG       MET  10   2.737 -15.362   6.077
   74   2HG   MET  10          2HG       MET  10   3.852 -14.235   5.330
   75   1HE   MET  10          1HE       MET  10   3.379 -12.287   8.559
   76   2HE   MET  10          2HE       MET  10   3.981 -13.880   8.043
   77   3HE   MET  10          3HE       MET  10   4.442 -12.419   7.138
  Start of MODEL   16
    1   1H    HIS   1          1H        HIS   1   1.884   0.000   0.829
    2    HA   HIS   1           HA       HIS   1   1.365  -0.249  -2.036
    3   1HB   HIS   1          1HB       HIS   1   3.057   1.396  -2.547
    4   2HB   HIS   1          2HB       HIS   1   1.813   2.111  -1.541
    5    HD1  HIS   1           HD1      HIS   1   2.476   2.300   1.127
    6    HD2  HIS   1           HD2      HIS   1   5.615   1.713  -1.593
    7    HE1  HIS   1           HE1      HIS   1   4.615   2.967   2.348
    8    H    LYS   2           H        LYS   2   4.515   0.182  -2.095
    9    HA   LYS   2           HA       LYS   2   5.088  -2.591  -2.103
   10   1HB   LYS   2          1HB       LYS   2   6.082  -0.847  -3.621
   11   2HB   LYS   2          2HB       LYS   2   7.019  -0.261  -2.261
   12   1HG   LYS   2          1HG       LYS   2   7.522  -2.989  -2.145
   13   2HG   LYS   2          2HG       LYS   2   7.369  -2.736  -3.872
   14   1HD   LYS   2          1HD       LYS   2   9.334  -1.575  -4.000
   15   2HD   LYS   2          2HD       LYS   2   8.974  -0.626  -2.571
   16   1HE   LYS   2          1HE       LYS   2   9.589  -2.625  -1.141
   17   2HE   LYS   2          2HE       LYS   2  10.046  -3.488  -2.596
   18   1HZ   LYS   2          1HZ       LYS   2  11.949  -2.286  -2.765
   19   2HZ   LYS   2          2HZ       LYS   2  11.260  -0.871  -2.346
   20    H    THR   3           H        THR   3   4.716  -0.365   0.416
   21    HA   THR   3           HA       THR   3   6.857  -1.318   2.078
   22    HB   THR   3           HB       THR   3   4.439   0.513   2.396
   23    HG1  THR   3           HG1      THR   3   6.438   1.227   1.327
   24   1HG2  THR   3          1HG2      THR   3   5.223  -0.879   4.565
   25   2HG2  THR   3          2HG2      THR   3   6.579   0.272   4.517
   26   3HG2  THR   3          3HG2      THR   3   4.909   0.870   4.668
   27    H    ASP   4           H        ASP   4   3.471  -2.177   1.445
   28    HA   ASP   4           HA       ASP   4   3.318  -3.771   3.790
   29   1HB   ASP   4          1HB       ASP   4   1.459  -2.633   2.152
   30   2HB   ASP   4          2HB       ASP   4   1.483  -4.243   1.458
   31    HD2  ASP   4           HD2      ASP   4  -0.456  -2.761   3.901
   32    H    SER   5           H        SER   5   4.519  -4.055   0.515
   33    HA   SER   5           HA       SER   5   4.105  -6.820   0.211
   34   1HB   SER   5          1HB       SER   5   5.408  -4.624  -1.259
   35   2HB   SER   5          2HB       SER   5   6.289  -6.131  -1.409
   36    HG   SER   5           HG       SER   5   3.902  -6.985  -1.806
   37    H    PHE   6           H        PHE   6   6.390  -4.837   1.966
   38    HA   PHE   6           HA       PHE   6   8.546  -6.674   1.950
   39   1HB   PHE   6          1HB       PHE   6   7.630  -4.150   3.320
   40   2HB   PHE   6          2HB       PHE   6   8.775  -5.105   4.241
   41    HD1  PHE   6           HD1      PHE   6  10.719  -6.076   2.447
   42    HD2  PHE   6           HD2      PHE   6   8.644  -2.378   2.270
   43    HE1  PHE   6           HE1      PHE   6  12.609  -5.078   1.132
   44    HE2  PHE   6           HE2      PHE   6  10.535  -1.380   0.955
   45    HZ   PHE   6           HZ       PHE   6  12.495  -2.742   0.402
   46    H    VAL   7           H        VAL   7   5.493  -6.494   3.643
   47    HA   VAL   7           HA       VAL   7   6.220  -7.734   6.039
   48    HB   VAL   7           HB       VAL   7   3.631  -7.693   4.478
   49   1HG1  VAL   7          1HG1      VAL   7   4.351  -9.211   6.824
   50   2HG1  VAL   7          2HG1      VAL   7   3.120  -7.995   7.243
   51   3HG1  VAL   7          3HG1      VAL   7   2.807  -9.164   5.938
   52   1HG2  VAL   7          1HG2      VAL   7   3.853  -5.498   5.028
   53   2HG2  VAL   7          2HG2      VAL   7   3.215  -6.068   6.589
   54   3HG2  VAL   7          3HG2      VAL   7   4.966  -5.831   6.376
   55    H    GLY   8           H        GLY   8   5.993  -8.907   2.756
   56   1HA   GLY   8          1HA       GLY   8   5.369 -11.606   3.234
   57   2HA   GLY   8          2HA       GLY   8   6.218 -10.951   1.849
   58    H    LEU   9           H        LEU   9   8.201  -9.701   3.993
   59    HA   LEU   9           HA       LEU   9  10.126 -11.745   3.734
   60   1HB   LEU   9          1HB       LEU   9  10.157  -9.056   4.146
   61   2HB   LEU   9          2HB       LEU   9  10.560  -9.638   5.749
   62    HG   LEU   9           HG       LEU   9  12.567  -9.160   4.468
   63   1HD1  LEU   9          1HD1      LEU   9  13.773 -11.211   4.839
   64   2HD1  LEU   9          2HD1      LEU   9  12.568 -11.003   6.133
   65   3HD1  LEU   9          3HD1      LEU   9  12.264 -12.154   4.810
   66   1HD2  LEU   9          1HD2      LEU   9  12.581 -11.309   2.574
   67   2HD2  LEU   9          2HD2      LEU   9  11.130 -10.311   2.315
   68   3HD2  LEU   9          3HD2      LEU   9  12.743  -9.559   2.296
   69    H    MET  10           H        MET  10   7.584 -11.078   6.039
   70    HA   MET  10           HA       MET  10   8.829 -12.431   8.189
   71   1HB   MET  10          1HB       MET  10   7.064 -10.707   8.526
   72   2HB   MET  10          2HB       MET  10   5.919 -11.656   7.599
   73   1HG   MET  10          1HG       MET  10   7.079 -13.254   9.772
   74   2HG   MET  10          2HG       MET  10   6.356 -11.785  10.396
   75   1HE   MET  10          1HE       MET  10   3.261 -13.159  11.212
   76   2HE   MET  10          2HE       MET  10   4.611 -12.018  11.414
   77   3HE   MET  10          3HE       MET  10   3.251 -11.607  10.342
  Start of MODEL   17
    1   1H    HIS   1          1H        HIS   1   1.884   0.000   0.829
    2    HA   HIS   1           HA       HIS   1   1.852  -0.944  -1.743
    3   1HB   HIS   1          1HB       HIS   1   2.030   2.071  -1.810
    4   2HB   HIS   1          2HB       HIS   1   1.994   0.959  -3.164
    5    HD1  HIS   1           HD1      HIS   1  -0.248   2.558  -0.576
    6    HD2  HIS   1           HD2      HIS   1  -0.564   0.094  -3.956
    7    HE1  HIS   1           HE1      HIS   1  -2.730   2.459  -1.159
    8    H    LYS   2           H        LYS   2   3.958   0.853  -2.806
    9    HA   LYS   2           HA       LYS   2   6.090  -0.138  -1.120
   10   1HB   LYS   2          1HB       LYS   2   5.749   0.643  -3.936
   11   2HB   LYS   2          2HB       LYS   2   7.261   1.187  -3.238
   12   1HG   LYS   2          1HG       LYS   2   8.107  -0.925  -3.189
   13   2HG   LYS   2          2HG       LYS   2   6.676  -1.558  -2.400
   14   1HD   LYS   2          1HD       LYS   2   6.843  -2.672  -4.538
   15   2HD   LYS   2          2HD       LYS   2   5.503  -1.549  -4.657
   16   1HE   LYS   2          1HE       LYS   2   6.710  -0.035  -6.023
   17   2HE   LYS   2          2HE       LYS   2   8.268  -0.629  -5.484
   18   1HZ   LYS   2          1HZ       LYS   2   6.387  -2.014  -7.311
   19   2HZ   LYS   2          2HZ       LYS   2   7.898  -1.509  -7.652
   20    H    THR   3           H        THR   3   4.101   2.358  -0.729
   21    HA   THR   3           HA       THR   3   6.034   4.491  -0.484
   22    HB   THR   3           HB       THR   3   3.095   4.295   0.361
   23    HG1  THR   3           HG1      THR   3   2.984   5.417  -1.828
   24   1HG2  THR   3          1HG2      THR   3   3.836   6.859  -0.654
   25   2HG2  THR   3          2HG2      THR   3   3.393   6.462   1.024
   26   3HG2  THR   3          3HG2      THR   3   5.099   6.415   0.518
   27    H    ASP   4           H        ASP   4   4.604   1.969   1.538
   28    HA   ASP   4           HA       ASP   4   5.083   3.186   3.979
   29   1HB   ASP   4          1HB       ASP   4   3.943   0.834   3.132
   30   2HB   ASP   4          2HB       ASP   4   5.454   0.222   3.775
   31    HD2  ASP   4           HD2      ASP   4   2.278   0.923   5.226
   32    H    SER   5           H        SER   5   7.090   1.296   1.690
   33    HA   SER   5           HA       SER   5   9.176   0.770   3.472
   34   1HB   SER   5          1HB       SER   5  10.438   0.119   1.485
   35   2HB   SER   5          2HB       SER   5   8.792  -0.463   1.337
   36    HG   SER   5           HG       SER   5   8.343   1.484   0.020
   37    H    PHE   6           H        PHE   6   8.301   3.520   1.380
   38    HA   PHE   6           HA       PHE   6  10.761   4.788   1.263
   39   1HB   PHE   6          1HB       PHE   6   8.122   5.177   0.432
   40   2HB   PHE   6          2HB       PHE   6   8.265   6.424   1.655
   41    HD1  PHE   6           HD1      PHE   6   9.496   8.410   1.240
   42    HD2  PHE   6           HD2      PHE   6   9.682   5.200  -1.529
   43    HE1  PHE   6           HE1      PHE   6  10.631   9.910  -0.423
   44    HE2  PHE   6           HE2      PHE   6  10.817   6.699  -3.191
   45    HZ   PHE   6           HZ       PHE   6  11.277   9.036  -2.618
   46    H    VAL   7           H        VAL   7   8.569   4.311   3.951
   47    HA   VAL   7           HA       VAL   7   9.411   6.608   5.419
   48    HB   VAL   7           HB       VAL   7   7.907   4.087   6.127
   49   1HG1  VAL   7          1HG1      VAL   7   7.324   5.924   8.106
   50   2HG1  VAL   7          2HG1      VAL   7   8.423   4.533   8.267
   51   3HG1  VAL   7          3HG1      VAL   7   9.075   6.141   7.870
   52   1HG2  VAL   7          1HG2      VAL   7   6.157   6.119   6.466
   53   2HG2  VAL   7          2HG2      VAL   7   7.173   6.804   5.174
   54   3HG2  VAL   7          3HG2      VAL   7   6.359   5.239   4.932
   55    H    GLY   8           H        GLY   8  10.665   3.403   4.772
   56   1HA   GLY   8          1HA       GLY   8  12.198   3.075   7.138
   57   2HA   GLY   8          2HA       GLY   8  12.405   2.242   5.610
   58    H    LEU   9           H        LEU   9  12.499   5.160   4.350
   59    HA   LEU   9           HA       LEU   9  15.328   5.266   4.286
   60   1HB   LEU   9          1HB       LEU   9  13.463   5.946   2.554
   61   2HB   LEU   9          2HB       LEU   9  13.584   7.504   3.348
   62    HG   LEU   9           HG       LEU   9  15.899   6.028   2.063
   63   1HD1  LEU   9          1HD1      LEU   9  14.457   8.479   1.026
   64   2HD1  LEU   9          2HD1      LEU   9  15.739   7.541   0.224
   65   3HD1  LEU   9          3HD1      LEU   9  14.131   6.820   0.471
   66   1HD2  LEU   9          1HD2      LEU   9  17.089   7.353   3.433
   67   2HD2  LEU   9          2HD2      LEU   9  16.677   8.626   2.259
   68   3HD2  LEU   9          3HD2      LEU   9  15.719   8.444   3.748
   69    H    MET  10           H        MET  10  12.852   6.600   6.366
   70    HA   MET  10           HA       MET  10  14.364   8.832   7.199
   71   1HB   MET  10          1HB       MET  10  11.756   7.617   7.685
   72   2HB   MET  10          2HB       MET  10  12.491   7.989   9.231
   73   1HG   MET  10          1HG       MET  10  12.772  10.154   7.205
   74   2HG   MET  10          2HG       MET  10  11.114   9.810   7.657
   75   1HE   MET  10          1HE       MET  10  14.365  11.778   8.917
   76   2HE   MET  10          2HE       MET  10  12.974  12.258   7.915
   77   3HE   MET  10          3HE       MET  10  13.121  12.863   9.583
  Start of MODEL   18
    1   1H    HIS   1          1H        HIS   1   1.884   0.000   0.829
    2    HA   HIS   1           HA       HIS   1   1.892  -0.965  -1.719
    3   1HB   HIS   1          1HB       HIS   1   0.888   1.747  -1.636
    4   2HB   HIS   1          2HB       HIS   1   2.399   1.695  -2.522
    5    HD1  HIS   1           HD1      HIS   1  -1.185   0.978  -2.855
    6    HD2  HIS   1           HD2      HIS   1   2.350  -0.225  -4.766
    7    HE1  HIS   1           HE1      HIS   1  -1.890  -0.050  -5.082
    8    H    LYS   2           H        LYS   2   3.188   1.456   0.586
    9    HA   LYS   2           HA       LYS   2   5.863   1.083  -0.448
   10   1HB   LYS   2          1HB       LYS   2   4.458   3.091   1.053
   11   2HB   LYS   2          2HB       LYS   2   5.853   2.572   1.977
   12   1HG   LYS   2          1HG       LYS   2   6.938   4.109   0.645
   13   2HG   LYS   2          2HG       LYS   2   7.039   2.748  -0.455
   14   1HD   LYS   2          1HD       LYS   2   6.166   4.478  -1.816
   15   2HD   LYS   2          2HD       LYS   2   4.742   3.550  -1.388
   16   1HE   LYS   2          1HE       LYS   2   5.491   5.766   0.494
   17   2HE   LYS   2          2HE       LYS   2   4.906   6.257  -1.084
   18   1HZ   LYS   2          1HZ       LYS   2   3.157   4.295  -0.318
   19   2HZ   LYS   2          2HZ       LYS   2   3.429   5.092   1.076
   20    H    THR   3           H        THR   3   3.936  -0.960   1.103
   21    HA   THR   3           HA       THR   3   5.734  -1.630   3.295
   22    HB   THR   3           HB       THR   3   3.106  -2.894   2.355
   23    HG1  THR   3           HG1      THR   3   2.221  -1.343   3.793
   24   1HG2  THR   3          1HG2      THR   3   3.621  -2.888   5.217
   25   2HG2  THR   3          2HG2      THR   3   3.332  -4.285   4.152
   26   3HG2  THR   3          3HG2      THR   3   4.986  -3.667   4.381
   27    H    ASP   4           H        ASP   4   4.946  -2.612  -0.009
   28    HA   ASP   4           HA       ASP   4   6.281  -5.112   0.316
   29   1HB   ASP   4          1HB       ASP   4   4.328  -4.482  -1.318
   30   2HB   ASP   4          2HB       ASP   4   5.576  -3.769  -2.321
   31    HD2  ASP   4           HD2      ASP   4   3.974  -5.853  -3.057
   32    H    SER   5           H        SER   5   7.060  -1.786  -0.367
   33    HA   SER   5           HA       SER   5   9.281  -2.279  -2.039
   34   1HB   SER   5          1HB       SER   5   8.004   0.060  -0.715
   35   2HB   SER   5          2HB       SER   5   9.732   0.220  -0.958
   36    HG   SER   5           HG       SER   5   9.007   0.917  -2.892
   37    H    PHE   6           H        PHE   6   8.713  -3.004   1.183
   38    HA   PHE   6           HA       PHE   6  11.115  -2.117   2.373
   39   1HB   PHE   6          1HB       PHE   6   8.777  -3.935   2.896
   40   2HB   PHE   6          2HB       PHE   6  10.230  -4.372   3.772
   41    HD1  PHE   6           HD1      PHE   6  11.442  -2.050   4.728
   42    HD2  PHE   6           HD2      PHE   6   7.291  -2.723   4.156
   43    HE1  PHE   6           HE1      PHE   6  10.921  -0.309   6.460
   44    HE2  PHE   6           HE2      PHE   6   6.770  -0.983   5.888
   45    HZ   PHE   6           HZ       PHE   6   8.591   0.203   7.020
   46    H    VAL   7           H        VAL   7  10.600  -4.362  -0.089
   47    HA   VAL   7           HA       VAL   7  12.175  -6.520   0.703
   48    HB   VAL   7           HB       VAL   7  12.419  -6.832  -1.793
   49   1HG1  VAL   7          1HG1      VAL   7   9.914  -6.745  -0.209
   50   2HG1  VAL   7          2HG1      VAL   7   9.709  -6.853  -1.974
   51   3HG1  VAL   7          3HG1      VAL   7  10.660  -8.085  -1.111
   52   1HG2  VAL   7          1HG2      VAL   7  11.331  -5.403  -3.321
   53   2HG2  VAL   7          2HG2      VAL   7  10.468  -4.533  -2.029
   54   3HG2  VAL   7          3HG2      VAL   7  12.222  -4.312  -2.233
   55    H    GLY   8           H        GLY   8  12.971  -3.221  -0.162
   56   1HA   GLY   8          1HA       GLY   8  15.636  -3.685  -1.049
   57   2HA   GLY   8          2HA       GLY   8  14.930  -2.166  -0.535
   58    H    LEU   9           H        LEU   9  14.063  -3.736   2.079
   59    HA   LEU   9           HA       LEU   9  16.433  -2.982   3.523
   60   1HB   LEU   9          1HB       LEU   9  13.717  -2.964   4.029
   61   2HB   LEU   9          2HB       LEU   9  14.289  -4.301   5.007
   62    HG   LEU   9           HG       LEU   9  16.091  -2.124   5.403
   63   1HD1  LEU   9          1HD1      LEU   9  13.289  -1.291   5.035
   64   2HD1  LEU   9          2HD1      LEU   9  14.037  -0.751   6.558
   65   3HD1  LEU   9          3HD1      LEU   9  14.793  -0.339   5.000
   66   1HD2  LEU   9          1HD2      LEU   9  16.006  -3.385   7.257
   67   2HD2  LEU   9          2HD2      LEU   9  14.666  -2.308   7.718
   68   3HD2  LEU   9          3HD2      LEU   9  14.322  -3.886   6.970
   69    H    MET  10           H        MET  10  15.201  -5.801   1.965
   70    HA   MET  10           HA       MET  10  16.564  -7.577   3.774
   71   1HB   MET  10          1HB       MET  10  14.460  -7.731   1.742
   72   2HB   MET  10          2HB       MET  10  15.692  -8.926   1.387
   73   1HG   MET  10          1HG       MET  10  15.276 -10.145   3.324
   74   2HG   MET  10          2HG       MET  10  14.846  -8.727   4.260
   75   1HE   MET  10          1HE       MET  10  12.418 -11.848   3.177
   76   2HE   MET  10          2HE       MET  10  13.802 -11.424   4.213
   77   3HE   MET  10          3HE       MET  10  12.152 -10.978   4.707
  Start of MODEL   19
    1   1H    HIS   1          1H        HIS   1   1.884   0.000   0.829
    2    HA   HIS   1           HA       HIS   1   1.340   0.043  -2.051
    3   1HB   HIS   1          1HB       HIS   1   2.973   1.748  -0.382
    4   2HB   HIS   1          2HB       HIS   1   3.977   0.938  -1.568
    5    HD1  HIS   1           HD1      HIS   1   3.550   1.483  -4.101
    6    HD2  HIS   1           HD2      HIS   1   1.153   3.643  -1.420
    7    HE1  HIS   1           HE1      HIS   1   2.494   3.374  -5.449
    8    H    LYS   2           H        LYS   2   3.296  -1.279   0.648
    9    HA   LYS   2           HA       LYS   2   4.625  -3.097  -1.183
   10   1HB   LYS   2          1HB       LYS   2   6.191  -3.397   0.448
   11   2HB   LYS   2          2HB       LYS   2   5.629  -1.797   0.888
   12   1HG   LYS   2          1HG       LYS   2   3.823  -3.352   2.268
   13   2HG   LYS   2          2HG       LYS   2   5.226  -4.403   2.290
   14   1HD   LYS   2          1HD       LYS   2   6.492  -2.134   2.979
   15   2HD   LYS   2          2HD       LYS   2   4.888  -1.660   3.503
   16   1HE   LYS   2          1HE       LYS   2   5.591  -2.701   5.451
   17   2HE   LYS   2          2HE       LYS   2   4.914  -4.100   4.640
   18   1HZ   LYS   2          1HZ       LYS   2   6.976  -4.969   4.309
   19   2HZ   LYS   2          2HZ       LYS   2   7.683  -3.541   3.974
   20    H    THR   3           H        THR   3   1.931  -2.942   1.094
   21    HA   THR   3           HA       THR   3   1.721  -5.763   1.461
   22    HB   THR   3           HB       THR   3  -0.318  -3.507   1.843
   23    HG1  THR   3           HG1      THR   3   1.745  -4.790   3.493
   24   1HG2  THR   3          1HG2      THR   3  -1.243  -4.982   3.586
   25   2HG2  THR   3          2HG2      THR   3  -1.229  -5.871   2.044
   26   3HG2  THR   3          3HG2      THR   3   0.019  -6.197   3.271
   27    H    ASP   4           H        ASP   4   0.659  -3.458  -1.001
   28    HA   ASP   4           HA       ASP   4  -1.240  -5.310  -2.051
   29   1HB   ASP   4          1HB       ASP   4  -1.384  -2.749  -2.173
   30   2HB   ASP   4          2HB       ASP   4  -0.092  -2.801  -3.355
   31    HD2  ASP   4           HD2      ASP   4  -1.025  -2.784  -5.509
   32    H    SER   5           H        SER   5   2.176  -4.580  -2.297
   33    HA   SER   5           HA       SER   5   2.592  -5.360  -4.941
   34   1HB   SER   5          1HB       SER   5   4.236  -4.777  -2.542
   35   2HB   SER   5          2HB       SER   5   4.976  -5.928  -3.637
   36    HG   SER   5           HG       SER   5   5.595  -4.149  -4.676
   37    H    PHE   6           H        PHE   6   1.781  -7.120  -2.070
   38    HA   PHE   6           HA       PHE   6   3.151  -9.514  -2.570
   39   1HB   PHE   6          1HB       PHE   6   0.815  -8.457  -0.978
   40   2HB   PHE   6          2HB       PHE   6   0.812 -10.191  -1.230
   41    HD1  PHE   6           HD1      PHE   6   3.016  -7.441  -0.024
   42    HD2  PHE   6           HD2      PHE   6   2.025 -11.561   0.201
   43    HE1  PHE   6           HE1      PHE   6   4.619  -7.722   1.888
   44    HE2  PHE   6           HE2      PHE   6   3.628 -11.842   2.113
   45    HZ   PHE   6           HZ       PHE   6   4.905  -9.919   2.933
   46    H    VAL   7           H        VAL   7   0.515  -7.985  -4.210
   47    HA   VAL   7           HA       VAL   7  -0.946 -10.254  -4.974
   48    HB   VAL   7           HB       VAL   7  -0.572  -7.609  -6.394
   49   1HG1  VAL   7          1HG1      VAL   7  -1.865  -9.887  -7.300
   50   2HG1  VAL   7          2HG1      VAL   7  -3.181  -8.924  -6.587
   51   3HG1  VAL   7          3HG1      VAL   7  -2.154  -8.222  -7.860
   52   1HG2  VAL   7          1HG2      VAL   7  -2.010  -6.613  -4.957
   53   2HG2  VAL   7          2HG2      VAL   7  -2.985  -8.087  -4.741
   54   3HG2  VAL   7          3HG2      VAL   7  -1.462  -7.888  -3.842
   55    H    GLY   8           H        GLY   8   2.193  -9.008  -5.891
   56   1HA   GLY   8          1HA       GLY   8   2.356 -10.049  -8.508
   57   2HA   GLY   8          2HA       GLY   8   3.689  -9.636  -7.449
   58    H    LEU   9           H        LEU   9   2.167 -11.606  -5.412
   59    HA   LEU   9           HA       LEU   9   3.819 -13.838  -6.099
   60   1HB   LEU   9          1HB       LEU   9   2.898 -12.744  -3.774
   61   2HB   LEU   9          2HB       LEU   9   1.831 -14.123  -3.947
   62    HG   LEU   9           HG       LEU   9   4.630 -14.827  -4.425
   63   1HD1  LEU   9          1HD1      LEU   9   4.128 -14.233  -1.549
   64   2HD1  LEU   9          2HD1      LEU   9   5.651 -14.275  -2.470
   65   3HD1  LEU   9          3HD1      LEU   9   4.561 -12.875  -2.614
   66   1HD2  LEU   9          1HD2      LEU   9   2.230 -15.891  -3.076
   67   2HD2  LEU   9          2HD2      LEU   9   3.476 -16.717  -4.043
   68   3HD2  LEU   9          3HD2      LEU   9   3.784 -16.339  -2.331
   69    H    MET  10           H        MET  10   0.548 -12.790  -6.730
   70    HA   MET  10           HA       MET  10  -0.429 -15.439  -7.127
   71   1HB   MET  10          1HB       MET  10  -1.958 -13.649  -6.388
   72   2HB   MET  10          2HB       MET  10  -1.512 -12.639  -7.750
   73   1HG   MET  10          1HG       MET  10  -2.478 -15.291  -8.615
   74   2HG   MET  10          2HG       MET  10  -3.673 -14.440  -7.656
   75   1HE   MET  10          1HE       MET  10  -5.154 -14.469 -10.168
   76   2HE   MET  10          2HE       MET  10  -4.273 -14.000 -11.643
   77   3HE   MET  10          3HE       MET  10  -3.693 -15.363 -10.655
  Start of MODEL   20
    1   1H    HIS   1          1H        HIS   1   1.884   0.000   0.829
    2    HA   HIS   1           HA       HIS   1   1.375   0.293  -2.030
    3   1HB   HIS   1          1HB       HIS   1   3.299   1.408  -0.185
    4   2HB   HIS   1          2HB       HIS   1   4.135   0.557  -1.469
    5    HD1  HIS   1           HD1      HIS   1   4.382   3.600  -1.331
    6    HD2  HIS   1           HD2      HIS   1   1.419   1.628  -3.551
    7    HE1  HIS   1           HE1      HIS   1   3.623   5.244  -3.129
    8    H    LYS   2           H        LYS   2   3.003  -1.720   0.456
    9    HA   LYS   2           HA       LYS   2   4.013  -3.510  -1.573
   10   1HB   LYS   2          1HB       LYS   2   5.144  -4.607   0.204
   11   2HB   LYS   2          2HB       LYS   2   5.296  -2.886   0.492
   12   1HG   LYS   2          1HG       LYS   2   2.977  -4.379   1.739
   13   2HG   LYS   2          2HG       LYS   2   4.568  -4.531   2.459
   14   1HD   LYS   2          1HD       LYS   2   4.453  -1.806   2.115
   15   2HD   LYS   2          2HD       LYS   2   2.752  -2.159   2.350
   16   1HE   LYS   2          1HE       LYS   2   3.136  -2.250   4.585
   17   2HE   LYS   2          2HE       LYS   2   4.076  -3.706   4.322
   18   1HZ   LYS   2          1HZ       LYS   2   6.040  -2.280   3.951
   19   2HZ   LYS   2          2HZ       LYS   2   5.160  -0.939   4.237
   20    H    THR   3           H        THR   3   1.238  -3.145   0.588
   21    HA   THR   3           HA       THR   3   0.431  -5.874   0.467
   22    HB   THR   3           HB       THR   3  -1.147  -3.328   1.110
   23    HG1  THR   3           HG1      THR   3  -0.393  -4.096   3.320
   24   1HG2  THR   3          1HG2      THR   3  -1.617  -5.761   2.699
   25   2HG2  THR   3          2HG2      THR   3  -2.801  -4.709   1.887
   26   3HG2  THR   3          3HG2      THR   3  -2.005  -6.019   0.981
   27    H    ASP   4           H        ASP   4   0.058  -3.056  -1.634
   28    HA   ASP   4           HA       ASP   4  -2.135  -4.156  -3.029
   29   1HB   ASP   4          1HB       ASP   4  -0.130  -2.053  -3.967
   30   2HB   ASP   4          2HB       ASP   4  -1.731  -2.320  -4.628
   31    HD2  ASP   4           HD2      ASP   4  -1.084   0.373  -2.200
   32    H    SER   5           H        SER   5   1.400  -4.378  -3.112
   33    HA   SER   5           HA       SER   5   1.582  -5.246  -5.786
   34   1HB   SER   5          1HB       SER   5   3.410  -4.227  -4.212
   35   2HB   SER   5          2HB       SER   5   3.611  -5.862  -3.614
   36    HG   SER   5           HG       SER   5   3.855  -6.455  -5.995
   37    H    PHE   6           H        PHE   6   0.636  -6.713  -2.771
   38    HA   PHE   6           HA       PHE   6   1.428  -9.367  -3.420
   39   1HB   PHE   6          1HB       PHE   6   1.083  -9.059  -1.110
   40   2HB   PHE   6          2HB       PHE   6  -0.132  -7.823  -1.365
   41    HD1  PHE   6           HD1      PHE   6  -2.471  -8.401  -1.569
   42    HD2  PHE   6           HD2      PHE   6   0.463 -11.428  -1.086
   43    HE1  PHE   6           HE1      PHE   6  -4.274 -10.061  -1.028
   44    HE2  PHE   6           HE2      PHE   6  -1.340 -13.089  -0.545
   45    HZ   PHE   6           HZ       PHE   6  -3.687 -12.386  -0.522
   46    H    VAL   7           H        VAL   7  -1.182  -7.266  -4.378
   47    HA   VAL   7           HA       VAL   7  -3.156  -9.246  -4.772
   48    HB   VAL   7           HB       VAL   7  -2.775  -6.549  -6.087
   49   1HG1  VAL   7          1HG1      VAL   7  -4.737  -6.830  -7.128
   50   2HG1  VAL   7          2HG1      VAL   7  -4.598  -8.557  -6.718
   51   3HG1  VAL   7          3HG1      VAL   7  -5.515  -7.461  -5.656
   52   1HG2  VAL   7          1HG2      VAL   7  -3.181  -5.656  -4.084
   53   2HG2  VAL   7          2HG2      VAL   7  -4.781  -6.434  -4.104
   54   3HG2  VAL   7          3HG2      VAL   7  -3.396  -7.267  -3.360
   55    H    GLY   8           H        GLY   8  -0.226  -8.337  -6.459
   56   1HA   GLY   8          1HA       GLY   8  -0.951  -9.185  -9.063
   57   2HA   GLY   8          2HA       GLY   8   0.667  -8.975  -8.425
   58    H    LEU   9           H        LEU   9  -0.282 -10.898  -6.086
   59    HA   LEU   9           HA       LEU   9   0.758 -13.243  -7.346
   60   1HB   LEU   9          1HB       LEU   9  -0.065 -12.453  -4.579
   61   2HB   LEU   9          2HB       LEU   9   0.148 -14.149  -4.962
   62    HG   LEU   9           HG       LEU   9   2.482 -13.481  -5.833
   63   1HD1  LEU   9          1HD1      LEU   9   3.085 -11.374  -4.165
   64   2HD1  LEU   9          2HD1      LEU   9   2.856 -11.283  -5.928
   65   3HD1  LEU   9          3HD1      LEU   9   1.502 -10.909  -4.835
   66   1HD2  LEU   9          1HD2      LEU   9   1.837 -14.688  -3.660
   67   2HD2  LEU   9          2HD2      LEU   9   3.447 -13.936  -3.753
   68   3HD2  LEU   9          3HD2      LEU   9   2.138 -13.128  -2.859
   69    H    MET  10           H        MET  10  -2.388 -11.831  -6.799
   70    HA   MET  10           HA       MET  10  -3.728 -14.354  -6.931
   71   1HB   MET  10          1HB       MET  10  -4.503 -11.423  -6.729
   72   2HB   MET  10          2HB       MET  10  -5.732 -12.569  -7.226
   73   1HG   MET  10          1HG       MET  10  -4.484 -13.807  -5.006
   74   2HG   MET  10          2HG       MET  10  -4.591 -12.117  -4.555
   75   1HE   MET  10          1HE       MET  10  -7.470 -11.495  -3.255
   76   2HE   MET  10          2HE       MET  10  -7.262 -13.121  -2.562
   77   3HE   MET  10          3HE       MET  10  -5.837 -12.114  -2.910