*HEADER    CYTOKINE                                01-JUL-16   5LFH              
*TITLE     NMR STRUCTURE OF PEPTIDE 10 TARGETING CXCR4                           
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: ACE-ARG-ALA-DCY-ARG-PHE-PHE-CYS;                           
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES;                                                     
*COMPND   5 OTHER_DETAILS: ACE-ARG-ALA-DCY-ARG-PHE-PHE-CYS                       
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
*SOURCE   4 ORGANISM_COMMON: HUMAN;                                              
*SOURCE   5 ORGANISM_TAXID: 9606                                                 
*KEYWDS    CXCR4, CXCL12, CXCR4 ANTAGONISTS, CANCER, MOLECULAR INVASION, DRUG    
*KEYWDS   2 DESIGN, CHEMOKINE, CYTOKINE                                          
*EXPDTA    SOLUTION NMR                                                          
*NUMMDL    10                                                                    
*AUTHOR    S.DI MARO,A.M.TROTTA,D.BRANCACCIO,F.S.DI LEVA,V.LA PIETRA,C.IERANO,   
*AUTHOR   2 M.NAPOLITANO,L.PORTELLA,C.D'ALTERIO,R.A.SICILIANO,D.SEMENTA,         
*AUTHOR   3 S.TOMASSI,A.CAROTENUTO,E.NOVELLINO,S.SCALA,L.MARINELLI               
*REVDAT   1   07-SEP-16 5LFH    0                                                
# Restraints file 1: P29_upl.txt
  0 ACE  QH      1 ARG+ HA      5.66    
  0 ACE  QH      1 ARG+ QD      7.40    
  0 ACE  QH      2 ALA  HN      5.94    
  0 ACE  QH      3 DCSS HN      6.53    
  0 ACE  QH      5 PHE  QB      7.40    
  0 ACE  QH      5 PHE  QD      8.65    
  0 ACE  QH      6 PHE  QB      5.58    
  0 ACE  QH      6 PHE  QD      8.65    
  1 ARG+ HN      1 ARG+ HB2     3.24    
  1 ARG+ HN      1 ARG+ HB3     3.24    
  1 ARG+ HN      1 ARG+ QB      2.72    
  1 ARG+ HN      1 ARG+ QG      4.86    
  1 ARG+ HN      2 ALA  HN      3.24    
  1 ARG+ HA      1 ARG+ HB2     3.05    
  1 ARG+ HA      1 ARG+ HB3     3.05    
  1 ARG+ HA      1 ARG+ QD      5.73    
  1 ARG+ HA      1 ARG+ HE      5.50    
  1 ARG+ HA      2 ALA  HN      2.74    
  1 ARG+ HB2     1 ARG+ HE      4.23    
  1 ARG+ HB2     2 ALA  HN      3.52    
  1 ARG+ HB2     3 DCSS HN      4.17    
  1 ARG+ HB2     5 PHE  QB      6.38    
  1 ARG+ HB2     5 PHE  QD      7.62    
  1 ARG+ HB3     1 ARG+ HE      4.23    
  1 ARG+ HB3     2 ALA  HN      3.52    
  1 ARG+ HB3     3 DCSS HN      4.17    
  1 ARG+ HB3     5 PHE  QB      6.38    
  1 ARG+ HB3     5 PHE  QD      7.62    
  1 ARG+ QB      1 ARG+ HE      3.69    
  1 ARG+ QB      2 ALA  HN      3.03    
  1 ARG+ QB      3 DCSS HN      3.50    
  1 ARG+ QG      2 ALA  HN      6.38    
  1 ARG+ QG      3 DCSS HN      6.38    
  1 ARG+ QG      5 PHE  QD      8.50    
  1 ARG+ QD      2 ALA  HN      6.38    
  2 ALA  HN      2 ALA  HA      2.80    
  2 ALA  HN      2 ALA  QB      3.80    
  2 ALA  HN      3 DCSS HN      3.02    
  2 ALA  HA      3 DCSS HN      3.17    
  2 ALA  QB      3 DCSS HN      4.76    
  2 ALA  QB      3 DCSS HA      6.28    
  2 ALA  QB      3 DCSS HB2     6.53    
  2 ALA  QB      3 DCSS HB3     6.53    
  2 ALA  QB      6 PHE  QD      8.65    
  2 ALA  QB      6 PHE  QE      8.65    
  3 DCSS HN      3 DCSS HB2     3.11    
  3 DCSS HN      3 DCSS HB3     3.11    
  3 DCSS HN      4 ARG+ HN      2.99    
  3 DCSS HA      3 DCSS HB2     2.86    
  3 DCSS HA      3 DCSS HB3     2.86    
  3 DCSS HA      4 ARG+ HN      3.48    
  3 DCSS HA      7 CYSS HB2     4.04    
  3 DCSS HA      7 CYSS HB3     4.04    
  3 DCSS HA      7 CYSS QB      3.50    
  3 DCSS HB2     4 ARG+ HN      3.48    
  3 DCSS HB2     7 CYSS HA      4.32    
  3 DCSS HB3     4 ARG+ HN      3.48    
  3 DCSS HB3     7 CYSS HA      4.32    
  3 DCSS QB      5 PHE  QB      6.16    
  3 DCSS QB      7 CYSS HA      3.79    
  4 ARG+ HN      4 ARG+ HB2     3.08    
  4 ARG+ HN      4 ARG+ HB3     3.08    
  4 ARG+ HN      4 ARG+ QB      2.63    
  4 ARG+ HN      4 ARG+ QG      6.38    
  4 ARG+ HN      4 ARG+ QD      6.38    
  4 ARG+ HN      4 ARG+ HE      5.50    
  4 ARG+ HN      5 PHE  HN      2.96    
  4 ARG+ HN      5 PHE  QD      7.62    
  4 ARG+ HA      4 ARG+ QD      5.69    
  4 ARG+ HA      4 ARG+ HE      5.50    
  4 ARG+ HA      5 PHE  HN      3.08    
  4 ARG+ HA      5 PHE  QB      6.00    
  4 ARG+ HA      5 PHE  QD      7.62    
  4 ARG+ HA      5 PHE  QE      7.62    
  4 ARG+ HA      6 PHE  HN      5.50    
  4 ARG+ HB2     5 PHE  HN      3.42    
  4 ARG+ HB2     5 PHE  QB      6.38    
  4 ARG+ HB2     5 PHE  QD      7.50    
  4 ARG+ HB2     5 PHE  QE      7.62    
  4 ARG+ HB2     5 PHE  HZ      5.50    
  4 ARG+ HB3     5 PHE  HN      3.42    
  4 ARG+ HB3     5 PHE  QB      6.38    
  4 ARG+ HB3     5 PHE  QD      7.50    
  4 ARG+ HB3     5 PHE  QE      7.62    
  4 ARG+ HB3     5 PHE  HZ      5.50    
  4 ARG+ QB      4 ARG+ HE      3.90    
  4 ARG+ QG      5 PHE  HN      6.38    
  4 ARG+ QG      5 PHE  QB      7.25    
  4 ARG+ QG      5 PHE  QD      8.50    
  4 ARG+ QG      5 PHE  QE      8.50    
  4 ARG+ QG      5 PHE  HZ      6.38    
  4 ARG+ QD      5 PHE  HN      6.38    
  4 ARG+ QD      5 PHE  QB      7.25    
  4 ARG+ QD      5 PHE  QD      8.50    
  4 ARG+ QD      5 PHE  QE      8.50    
  4 ARG+ QD      5 PHE  HZ      6.38    
  5 PHE  HN      5 PHE  QB      4.11    
  5 PHE  HN      5 PHE  QD      7.00    
  5 PHE  HN      5 PHE  QE      7.62    
  5 PHE  HN      6 PHE  HN      3.36    
  5 PHE  HN      6 PHE  QD      7.62    
  5 PHE  HN      6 PHE  QE      7.62    
  5 PHE  HA      5 PHE  QD      5.85    
  5 PHE  HA      6 PHE  QE      7.62    
  5 PHE  QB      6 PHE  HN      4.36    
  5 PHE  QB      6 PHE  HB2     6.38    
  5 PHE  QB      6 PHE  HB3     6.38    
  5 PHE  QB      6 PHE  QD      8.28    
  5 PHE  QB      6 PHE  QE      8.50    
  5 PHE  QD      6 PHE  HN      7.62    
  5 PHE  QD      6 PHE  QB      7.30    
  6 PHE  HN      6 PHE  HB2     4.01    
  6 PHE  HN      6 PHE  HB3     4.01    
  6 PHE  HN      6 PHE  QB      3.36    
  6 PHE  HN      6 PHE  QD      7.19    
  6 PHE  HN      6 PHE  QE      7.62    
  6 PHE  HN      7 CYSS HN      3.33    
  6 PHE  HA      6 PHE  QD      5.79    
  6 PHE  HA      7 CYSS HN      2.96    
  6 PHE  QB      7 CYSS HN      4.00    
  6 PHE  QD      7 CYSS HN      7.62    
  6 PHE  QE      7 CYSS HN      7.62    
  7 CYSS HN      7 CYSS HB2     3.33    
  7 CYSS HN      7 CYSS HB3     3.33    
  7 CYSS HN      7 CYSS QB      2.87    
  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1    H1   ACE   1          1H1       ACE   1  -6.755  -3.739   5.175
    2    H2   ACE   1          2H1       ACE   1  -8.409  -4.316   4.856
    3    H3   ACE   1          3H1       ACE   1  -7.200  -4.360   3.551
    4    H    ARG   2           H        ARG   2  -6.196  -2.188   3.192
    5    HA   ARG   2           HA       ARG   2  -8.418  -0.217   2.589
    6    HB2  ARG   2          1HB       ARG   2  -7.495   0.511   4.784
    7    HB3  ARG   2          2HB       ARG   2  -5.889   0.685   4.127
    8    HG2  ARG   2          1HG       ARG   2  -6.369   2.750   3.114
    9    HG3  ARG   2          2HG       ARG   2  -7.962   2.255   2.590
   10    HD2  ARG   2          1HD       ARG   2  -8.423   3.991   4.129
   11    HD3  ARG   2          2HD       ARG   2  -8.832   2.530   4.969
   12    HE   ARG   2           HE       ARG   2  -7.075   2.908   6.574
   13   HH11  ARG   2          1HH1      ARG   2  -5.021   5.592   6.883
   14   HH12  ARG   2          2HH1      ARG   2  -5.787   4.127   7.644
   15   HH21  ARG   2          1HH2      ARG   2  -5.461   6.141   4.871
   16   HH22  ARG   2          2HH2      ARG   2  -6.613   5.087   3.913
   17    H    ALA   3           H        ALA   3  -5.663   1.391   1.787
   18    HA   ALA   3           HA       ALA   3  -5.620   0.313  -1.062
   19    HB1  ALA   3          1HB       ALA   3  -4.139   2.715   0.222
   20    HB2  ALA   3          2HB       ALA   3  -4.296   2.362  -1.513
   21    HB3  ALA   3          3HB       ALA   3  -5.735   2.802  -0.578
   22    H    DCY   4           H        CYS   4  -3.982  -0.635   1.638
   23    HA   DCY   4           HA       CYS   4  -1.754  -1.998   0.400
   24    HB2  DCY   4          2HB       CYS   4  -1.325  -1.315   3.292
   25    HB3  DCY   4          1HB       CYS   4  -2.967  -1.859   3.028
   26    H    ARG   5           H        ARG   5  -1.756   1.272   1.726
   27    HA   ARG   5           HA       ARG   5   1.141   1.762   0.899
   28    HB2  ARG   5          1HB       ARG   5  -1.102   3.592   1.946
   29    HB3  ARG   5          2HB       ARG   5   0.558   4.121   2.064
   30    HG2  ARG   5          1HG       ARG   5   0.849   3.747  -0.459
   31    HG3  ARG   5          2HG       ARG   5  -0.865   3.347  -0.548
   32    HD2  ARG   5          1HD       ARG   5  -1.213   5.748   0.660
   33    HD3  ARG   5          2HD       ARG   5   0.486   6.017   0.233
   34    HE   ARG   5           HE       ARG   5  -1.238   5.079  -2.064
   35   HH11  ARG   5          1HH1      ARG   5  -1.594   8.140  -3.471
   36   HH12  ARG   5          2HH1      ARG   5  -1.879   6.346  -3.562
   37   HH21  ARG   5          1HH2      ARG   5  -0.604   9.011  -1.800
   38   HH22  ARG   5          2HH2      ARG   5  -0.058   7.923  -0.436
   39    H    PHE   6           H        PHE   6  -0.677   1.816   3.959
   40    HA   PHE   6           HA       PHE   6   1.954   1.956   5.523
   41    HB2  PHE   6          1HB       PHE   6  -0.891   2.365   6.628
   42    HB3  PHE   6          2HB       PHE   6   0.605   2.631   7.473
   43    HD1  PHE   6          1HD       PHE   6  -1.803   4.108   5.165
   44    HD2  PHE   6          2HD       PHE   6   2.209   4.522   6.657
   45    HE1  PHE   6          1HE       PHE   6  -1.682   6.387   4.233
   46    HE2  PHE   6          2HE       PHE   6   2.310   6.800   5.728
   47    HZ   PHE   6           HZ       PHE   6   0.373   7.732   4.509
   48    H    PHE   7           H        PHE   7  -1.047  -0.012   5.511
   49    HA   PHE   7           HA       PHE   7   0.148  -2.023   7.388
   50    HB2  PHE   7          1HB       PHE   7  -2.491  -2.335   5.900
   51    HB3  PHE   7          2HB       PHE   7  -2.037  -3.025   7.427
   52    HD1  PHE   7          1HD       PHE   7  -1.083  -0.382   8.873
   53    HD2  PHE   7          2HD       PHE   7  -4.549  -1.306   6.494
   54    HE1  PHE   7          1HE       PHE   7  -2.300   1.489   9.902
   55    HE2  PHE   7          2HE       PHE   7  -5.759   0.548   7.554
   56    HZ   PHE   7           HZ       PHE   7  -4.633   1.963   9.248
   57    H    CYS   8           H        CYS   8   1.462  -1.824   4.736
   58    HA   CYS   8           HA       CYS   8   1.268  -4.749   3.768
   59    HB2  CYS   8          1HB       CYS   8   1.756  -2.127   2.215
   60    HB3  CYS   8          2HB       CYS   8   2.533  -3.595   1.655
  Start of MODEL    2
    1    H1   ACE   1          1H1       ACE   1  -7.007  -4.279   3.584
    2    H2   ACE   1          2H1       ACE   1  -7.071  -3.741   5.292
    3    H3   ACE   1          3H1       ACE   1  -8.526  -4.390   4.499
    4    H    ARG   2           H        ARG   2  -6.169  -2.149   3.284
    5    HA   ARG   2           HA       ARG   2  -8.341  -0.044   2.768
    6    HB2  ARG   2          1HB       ARG   2  -7.033   0.439   4.932
    7    HB3  ARG   2          2HB       ARG   2  -5.573   0.550   3.992
    8    HG2  ARG   2          1HG       ARG   2  -6.019   2.782   4.090
    9    HG3  ARG   2          2HG       ARG   2  -6.975   2.527   2.657
   10    HD2  ARG   2          1HD       ARG   2  -8.065   2.567   5.553
   11    HD3  ARG   2          2HD       ARG   2  -8.036   3.954   4.450
   12    HE   ARG   2           HE       ARG   2  -9.444   1.804   3.071
   13   HH11  ARG   2          1HH1      ARG   2 -12.585   2.593   4.081
   14   HH12  ARG   2          2HH1      ARG   2 -11.508   1.685   2.929
   15   HH21  ARG   2          1HH2      ARG   2 -11.766   3.797   5.640
   16   HH22  ARG   2          2HH2      ARG   2  -9.946   3.907   5.791
   17    H    ALA   3           H        ALA   3  -5.517   1.336   1.816
   18    HA   ALA   3           HA       ALA   3  -5.635   0.240  -1.044
   19    HB1  ALA   3          1HB       ALA   3  -4.159   2.690   0.159
   20    HB2  ALA   3          2HB       ALA   3  -4.304   2.288  -1.564
   21    HB3  ALA   3          3HB       ALA   3  -5.751   2.738  -0.647
   22    H    DCY   4           H        CYS   4  -3.981  -0.701   1.624
   23    HA   DCY   4           HA       CYS   4  -1.719  -2.023   0.405
   24    HB2  DCY   4          2HB       CYS   4  -1.277  -1.335   3.280
   25    HB3  DCY   4          1HB       CYS   4  -2.932  -1.847   3.051
   26    H    ARG   5           H        ARG   5  -1.780   1.247   1.745
   27    HA   ARG   5           HA       ARG   5   1.103   1.788   0.905
   28    HB2  ARG   5          1HB       ARG   5  -1.165   3.580   1.961
   29    HB3  ARG   5          2HB       ARG   5   0.485   4.127   2.107
   30    HG2  ARG   5          1HG       ARG   5   0.816   3.792  -0.416
   31    HG3  ARG   5          2HG       ARG   5  -0.889   3.363  -0.534
   32    HD2  ARG   5          1HD       ARG   5  -1.289   5.747   0.700
   33    HD3  ARG   5          2HD       ARG   5   0.410   6.049   0.286
   34    HE   ARG   5           HE       ARG   5  -1.292   5.099  -2.025
   35   HH11  ARG   5          1HH1      ARG   5  -1.671   8.162  -3.423
   36   HH12  ARG   5          2HH1      ARG   5  -1.936   6.364  -3.521
   37   HH21  ARG   5          1HH2      ARG   5  -0.701   9.036  -1.740
   38   HH22  ARG   5          2HH2      ARG   5  -0.152   7.947  -0.377
   39    H    PHE   6           H        PHE   6  -0.694   1.884   3.988
   40    HA   PHE   6           HA       PHE   6   1.948   1.952   5.517
   41    HB2  PHE   6          1HB       PHE   6  -0.877   2.343   6.673
   42    HB3  PHE   6          2HB       PHE   6   0.635   2.619   7.488
   43    HD1  PHE   6          1HD       PHE   6  -1.885   4.139   5.389
   44    HD2  PHE   6          2HD       PHE   6   2.257   4.473   6.498
   45    HE1  PHE   6          1HE       PHE   6  -1.812   6.417   4.460
   46    HE2  PHE   6          2HE       PHE   6   2.313   6.753   5.565
   47    HZ   PHE   6           HZ       PHE   6   0.286   7.724   4.537
   48    H    PHE   7           H        PHE   7  -1.046  -0.025   5.516
   49    HA   PHE   7           HA       PHE   7   0.162  -2.034   7.381
   50    HB2  PHE   7          1HB       PHE   7  -2.468  -2.369   5.882
   51    HB3  PHE   7          2HB       PHE   7  -2.009  -3.067   7.407
   52    HD1  PHE   7          1HD       PHE   7  -4.551  -1.407   6.513
   53    HD2  PHE   7          2HD       PHE   7  -1.075  -0.385   8.838
   54    HE1  PHE   7          1HE       PHE   7  -5.784   0.440   7.570
   55    HE2  PHE   7          2HE       PHE   7  -2.317   1.472   9.862
   56    HZ   PHE   7           HZ       PHE   7  -4.667   1.895   9.225
   57    H    CYS   8           H        CYS   8   1.396  -1.801   4.632
   58    HA   CYS   8           HA       CYS   8   1.312  -4.772   3.782
   59    HB2  CYS   8          1HB       CYS   8   1.787  -2.195   2.149
   60    HB3  CYS   8          2HB       CYS   8   2.534  -3.699   1.642
  Start of MODEL    3
    1    H1   ACE   1          1H1       ACE   1  -6.619  -4.066   4.102
    2    H2   ACE   1          2H1       ACE   1  -7.728  -3.847   5.480
    3    H3   ACE   1          3H1       ACE   1  -8.340  -4.492   3.940
    4    H    ARG   2           H        ARG   2  -6.184  -2.179   3.226
    5    HA   ARG   2           HA       ARG   2  -8.341  -0.062   2.730
    6    HB2  ARG   2          1HB       ARG   2  -7.001   0.428   4.890
    7    HB3  ARG   2          2HB       ARG   2  -5.563   0.559   3.923
    8    HG2  ARG   2          1HG       ARG   2  -6.021   2.788   3.945
    9    HG3  ARG   2          2HG       ARG   2  -7.101   2.495   2.609
   10    HD2  ARG   2          1HD       ARG   2  -7.911   2.585   5.591
   11    HD3  ARG   2          2HD       ARG   2  -8.040   3.936   4.452
   12    HE   ARG   2           HE       ARG   2  -9.502   1.771   3.221
   13   HH11  ARG   2          1HH1      ARG   2 -12.531   2.242   4.668
   14   HH12  ARG   2          2HH1      ARG   2 -11.548   1.490   3.335
   15   HH21  ARG   2          1HH2      ARG   2 -11.608   3.423   6.185
   16   HH22  ARG   2          2HH2      ARG   2  -9.797   3.680   6.109
   17    H    ALA   3           H        ALA   3  -5.627   1.396   1.731
   18    HA   ALA   3           HA       ALA   3  -5.650   0.239  -1.098
   19    HB1  ALA   3          1HB       ALA   3  -5.767   2.734  -0.750
   20    HB2  ALA   3          2HB       ALA   3  -4.214   2.703   0.132
   21    HB3  ALA   3          3HB       ALA   3  -4.277   2.281  -1.592
   22    H    DCY   4           H        CYS   4  -4.015  -0.615   1.640
   23    HA   DCY   4           HA       CYS   4  -1.790  -2.010   0.427
   24    HB2  DCY   4          2HB       CYS   4  -1.412  -1.285   3.326
   25    HB3  DCY   4          1HB       CYS   4  -3.026  -1.890   3.022
   26    H    ARG   5           H        ARG   5  -1.778   1.262   1.768
   27    HA   ARG   5           HA       ARG   5   1.105   1.746   0.900
   28    HB2  ARG   5          1HB       ARG   5  -1.119   3.582   1.979
   29    HB3  ARG   5          2HB       ARG   5   0.541   4.110   2.057
   30    HG2  ARG   5          1HG       ARG   5   0.784   3.720  -0.467
   31    HG3  ARG   5          2HG       ARG   5  -0.930   3.308  -0.522
   32    HD2  ARG   5          1HD       ARG   5  -1.286   5.712   0.655
   33    HD3  ARG   5          2HD       ARG   5   0.412   5.996   0.226
   34    HE   ARG   5           HE       ARG   5  -1.303   5.024  -2.064
   35   HH11  ARG   5          1HH1      ARG   5  -1.687   8.072  -3.495
   36   HH12  ARG   5          2HH1      ARG   5  -1.955   6.274  -3.573
   37   HH21  ARG   5          1HH2      ARG   5  -0.709   8.964  -1.827
   38   HH22  ARG   5          2HH2      ARG   5  -0.155   7.891  -0.456
   39    H    PHE   6           H        PHE   6  -0.655   1.763   3.990
   40    HA   PHE   6           HA       PHE   6   2.006   1.905   5.509
   41    HB2  PHE   6          1HB       PHE   6  -0.808   2.340   6.676
   42    HB3  PHE   6          2HB       PHE   6   0.714   2.635   7.466
   43    HD1  PHE   6          1HD       PHE   6  -1.843   4.114   5.392
   44    HD2  PHE   6          2HD       PHE   6   2.329   4.457   6.384
   45    HE1  PHE   6          1HE       PHE   6  -1.789   6.374   4.416
   46    HE2  PHE   6          2HE       PHE   6   2.365   6.718   5.404
   47    HZ   PHE   6           HZ       PHE   6   0.313   7.676   4.411
   48    H    PHE   7           H        PHE   7  -1.037   0.027   5.640
   49    HA   PHE   7           HA       PHE   7   0.054  -2.049   7.432
   50    HB2  PHE   7          1HB       PHE   7  -2.460  -2.347   5.695
   51    HB3  PHE   7          2HB       PHE   7  -2.120  -3.106   7.215
   52    HD1  PHE   7          1HD       PHE   7  -3.522  -0.152   5.596
   53    HD2  PHE   7          2HD       PHE   7  -2.170  -1.650   9.395
   54    HE1  PHE   7          1HE       PHE   7  -4.589   1.752   6.734
   55    HE2  PHE   7          2HE       PHE   7  -3.265   0.253  10.520
   56    HZ   PHE   7           HZ       PHE   7  -4.456   1.962   9.192
   57    H    CYS   8           H        CYS   8   1.330  -1.754   4.609
   58    HA   CYS   8           HA       CYS   8   1.338  -4.717   3.744
   59    HB2  CYS   8          1HB       CYS   8   1.753  -2.072   2.195
   60    HB3  CYS   8          2HB       CYS   8   2.526  -3.532   1.620
  Start of MODEL    4
    1    H1   ACE   1          1H1       ACE   1  -6.597  -4.086   4.087
    2    H2   ACE   1          2H1       ACE   1  -7.605  -3.833   5.539
    3    H3   ACE   1          3H1       ACE   1  -8.325  -4.514   4.061
    4    H    ARG   2           H        ARG   2  -6.208  -2.192   3.193
    5    HA   ARG   2           HA       ARG   2  -8.420  -0.177   2.622
    6    HB2  ARG   2          1HB       ARG   2  -7.374   0.484   4.812
    7    HB3  ARG   2          2HB       ARG   2  -5.804   0.608   4.071
    8    HG2  ARG   2          1HG       ARG   2  -6.193   2.765   3.395
    9    HG3  ARG   2          2HG       ARG   2  -7.644   2.320   2.528
   10    HD2  ARG   2          1HD       ARG   2  -8.359   3.976   4.097
   11    HD3  ARG   2          2HD       ARG   2  -9.001   2.455   4.646
   12    HE   ARG   2           HE       ARG   2  -7.703   2.594   6.657
   13   HH11  ARG   2          1HH1      ARG   2  -5.525   4.984   7.692
   14   HH12  ARG   2          2HH1      ARG   2  -6.600   3.573   8.107
   15   HH21  ARG   2          1HH2      ARG   2  -5.410   5.722   5.696
   16   HH22  ARG   2          2HH2      ARG   2  -6.410   4.896   4.402
   17    H    ALA   3           H        ALA   3  -5.685   1.390   1.759
   18    HA   ALA   3           HA       ALA   3  -5.633   0.275  -1.076
   19    HB1  ALA   3          1HB       ALA   3  -5.776   2.764  -0.647
   20    HB2  ALA   3          2HB       ALA   3  -4.201   2.715   0.195
   21    HB3  ALA   3          3HB       ALA   3  -4.306   2.335  -1.537
   22    H    DCY   4           H        CYS   4  -3.987  -0.613   1.647
   23    HA   DCY   4           HA       CYS   4  -1.768  -1.983   0.401
   24    HB2  DCY   4          2HB       CYS   4  -1.357  -1.307   3.304
   25    HB3  DCY   4          1HB       CYS   4  -2.983  -1.882   3.013
   26    H    ARG   5           H        ARG   5  -1.752   1.288   1.718
   27    HA   ARG   5           HA       ARG   5   1.145   1.760   0.892
   28    HB2  ARG   5          1HB       ARG   5  -1.076   3.601   1.971
   29    HB3  ARG   5          2HB       ARG   5   0.587   4.125   2.027
   30    HG2  ARG   5          1HG       ARG   5   0.794   3.719  -0.501
   31    HG3  ARG   5          2HG       ARG   5  -0.925   3.331  -0.529
   32    HD2  ARG   5          1HD       ARG   5  -1.232   5.739   0.651
   33    HD3  ARG   5          2HD       ARG   5   0.463   6.000   0.201
   34    HE   ARG   5           HE       ARG   5  -1.287   5.058  -2.072
   35   HH11  ARG   5          1HH1      ARG   5  -1.665   8.119  -3.479
   36   HH12  ARG   5          2HH1      ARG   5  -1.948   6.325  -3.564
   37   HH21  ARG   5          1HH2      ARG   5  -0.658   8.993  -1.818
   38   HH22  ARG   5          2HH2      ARG   5  -0.095   7.906  -0.460
   39    H    PHE   6           H        PHE   6  -0.642   1.672   3.949
   40    HA   PHE   6           HA       PHE   6   1.989   1.935   5.520
   41    HB2  PHE   6          1HB       PHE   6  -0.872   2.335   6.599
   42    HB3  PHE   6          2HB       PHE   6   0.614   2.613   7.459
   43    HD1  PHE   6          1HD       PHE   6   2.157   4.558   6.766
   44    HD2  PHE   6          2HD       PHE   6  -1.731   4.019   5.009
   45    HE1  PHE   6          1HE       PHE   6   2.242   6.844   5.853
   46    HE2  PHE   6          2HE       PHE   6  -1.625   6.304   4.093
   47    HZ   PHE   6           HZ       PHE   6   0.362   7.717   4.508
   48    H    PHE   7           H        PHE   7  -1.045   0.035   5.657
   49    HA   PHE   7           HA       PHE   7   0.069  -2.034   7.437
   50    HB2  PHE   7          1HB       PHE   7  -2.465  -2.354   5.737
   51    HB3  PHE   7          2HB       PHE   7  -2.107  -3.086   7.266
   52    HD1  PHE   7          1HD       PHE   7  -3.580  -0.202   5.615
   53    HD2  PHE   7          2HD       PHE   7  -2.082  -1.551   9.415
   54    HE1  PHE   7          1HE       PHE   7  -4.621   1.731   6.717
   55    HE2  PHE   7          2HE       PHE   7  -3.152   0.381  10.510
   56    HZ   PHE   7           HZ       PHE   7  -4.401   2.033   9.169
   57    H    CYS   8           H        CYS   8   1.302  -1.757   4.571
   58    HA   CYS   8           HA       CYS   8   1.280  -4.729   3.750
   59    HB2  CYS   8          1HB       CYS   8   1.816  -2.144   2.153
   60    HB3  CYS   8          2HB       CYS   8   2.549  -3.656   1.642
  Start of MODEL    5
    1    H1   ACE   1          1H1       ACE   1  -6.888  -4.250   3.683
    2    H2   ACE   1          2H1       ACE   1  -7.186  -3.753   5.377
    3    H3   ACE   1          3H1       ACE   1  -8.506  -4.431   4.394
    4    H    ARG   2           H        ARG   2  -6.175  -2.179   3.243
    5    HA   ARG   2           HA       ARG   2  -8.349  -0.089   2.700
    6    HB2  ARG   2          1HB       ARG   2  -7.100   0.441   4.880
    7    HB3  ARG   2          2HB       ARG   2  -5.615   0.556   3.984
    8    HG2  ARG   2          1HG       ARG   2  -6.021   2.772   3.792
    9    HG3  ARG   2          2HG       ARG   2  -7.227   2.449   2.580
   10    HD2  ARG   2          1HD       ARG   2  -7.803   2.644   5.617
   11    HD3  ARG   2          2HD       ARG   2  -7.922   3.992   4.470
   12    HE   ARG   2           HE       ARG   2  -9.550   1.808   3.411
   13   HH11  ARG   2          1HH1      ARG   2 -12.506   2.796   4.749
   14   HH12  ARG   2          2HH1      ARG   2 -11.617   1.805   3.508
   15   HH21  ARG   2          1HH2      ARG   2 -11.447   4.004   6.155
   16   HH22  ARG   2          2HH2      ARG   2  -9.620   4.032   6.081
   17    H    ALA   3           H        ALA   3  -5.629   1.399   1.757
   18    HA   ALA   3           HA       ALA   3  -5.618   0.273  -1.080
   19    HB1  ALA   3          1HB       ALA   3  -4.226   2.321  -1.523
   20    HB2  ALA   3          2HB       ALA   3  -5.740   2.754  -0.712
   21    HB3  ALA   3          3HB       ALA   3  -4.208   2.722   0.207
   22    H    DCY   4           H        CYS   4  -3.992  -0.616   1.661
   23    HA   DCY   4           HA       CYS   4  -1.755  -2.001   0.436
   24    HB2  DCY   4          2HB       CYS   4  -1.363  -1.312   3.333
   25    HB3  DCY   4          1HB       CYS   4  -2.991  -1.883   3.046
   26    H    ARG   5           H        ARG   5  -1.804   1.259   1.768
   27    HA   ARG   5           HA       ARG   5   1.045   1.792   0.857
   28    HB2  ARG   5          1HB       ARG   5  -1.417   3.435   1.195
   29    HB3  ARG   5          2HB       ARG   5  -0.182   4.112   2.201
   30    HG2  ARG   5          1HG       ARG   5   1.419   4.114   0.214
   31    HG3  ARG   5          2HG       ARG   5   0.137   3.537  -0.823
   32    HD2  ARG   5          1HD       ARG   5  -0.321   6.088   0.876
   33    HD3  ARG   5          2HD       ARG   5   0.766   6.163  -0.513
   34    HE   ARG   5           HE       ARG   5  -1.725   4.914  -1.412
   35   HH11  ARG   5          1HH1      ARG   5  -2.949   7.762  -2.823
   36   HH12  ARG   5          2HH1      ARG   5  -2.970   5.945  -2.739
   37   HH21  ARG   5          1HH2      ARG   5  -1.643   8.912  -1.599
   38   HH22  ARG   5          2HH2      ARG   5  -0.533   8.032  -0.441
   39    H    PHE   6           H        PHE   6  -0.451   1.123   3.805
   40    HA   PHE   6           HA       PHE   6   2.038   1.793   5.455
   41    HB2  PHE   6          1HB       PHE   6   0.151   2.386   7.361
   42    HB3  PHE   6          2HB       PHE   6   1.009   3.531   6.404
   43    HD1  PHE   6          1HD       PHE   6  -2.287   1.704   6.566
   44    HD2  PHE   6          2HD       PHE   6  -0.144   5.047   4.930
   45    HE1  PHE   6          1HE       PHE   6  -4.376   2.575   5.602
   46    HE2  PHE   6          2HE       PHE   6  -2.237   5.916   3.973
   47    HZ   PHE   6           HZ       PHE   6  -4.352   4.682   4.289
   48    H    PHE   7           H        PHE   7  -1.086  -0.004   5.664
   49    HA   PHE   7           HA       PHE   7   0.112  -2.071   7.443
   50    HB2  PHE   7          1HB       PHE   7  -2.488  -2.388   5.879
   51    HB3  PHE   7          2HB       PHE   7  -2.054  -3.132   7.387
   52    HD1  PHE   7          1HD       PHE   7  -1.223  -0.730   9.096
   53    HD2  PHE   7          2HD       PHE   7  -4.485  -1.207   6.327
   54    HE1  PHE   7          1HE       PHE   7  -2.443   1.098  10.200
   55    HE2  PHE   7          2HE       PHE   7  -5.696   0.610   7.459
   56    HZ   PHE   7           HZ       PHE   7  -4.671   1.779   9.381
   57    H    CYS   8           H        CYS   8   1.400  -1.790   4.716
   58    HA   CYS   8           HA       CYS   8   1.293  -4.727   3.775
   59    HB2  CYS   8          1HB       CYS   8   1.780  -2.111   2.211
   60    HB3  CYS   8          2HB       CYS   8   2.542  -3.597   1.668
  Start of MODEL    6
    1    H1   ACE   1          1H1       ACE   1  -8.494  -4.419   4.487
    2    H2   ACE   1          2H1       ACE   1  -6.966  -4.293   3.588
    3    H3   ACE   1          3H1       ACE   1  -7.052  -3.759   5.297
    4    H    ARG   2           H        ARG   2  -6.160  -2.170   3.258
    5    HA   ARG   2           HA       ARG   2  -8.350  -0.098   2.707
    6    HB2  ARG   2          1HB       ARG   2  -7.105   0.440   4.892
    7    HB3  ARG   2          2HB       ARG   2  -5.624   0.571   3.990
    8    HG2  ARG   2          1HG       ARG   2  -6.073   2.790   3.874
    9    HG3  ARG   2          2HG       ARG   2  -7.190   2.457   2.582
   10    HD2  ARG   2          1HD       ARG   2  -7.960   2.621   5.578
   11    HD3  ARG   2          2HD       ARG   2  -8.037   3.965   4.425
   12    HE   ARG   2           HE       ARG   2  -9.555   1.671   3.347
   13   HH11  ARG   2          1HH1      ARG   2 -12.605   2.779   4.335
   14   HH12  ARG   2          2HH1      ARG   2 -11.623   1.672   3.275
   15   HH21  ARG   2          1HH2      ARG   2 -11.659   4.124   5.694
   16   HH22  ARG   2          2HH2      ARG   2  -9.832   4.147   5.771
   17    H    ALA   3           H        ALA   3  -5.590   1.375   1.789
   18    HA   ALA   3           HA       ALA   3  -5.617   0.277  -1.063
   19    HB1  ALA   3          1HB       ALA   3  -4.267   2.331  -1.527
   20    HB2  ALA   3          2HB       ALA   3  -5.739   2.767  -0.642
   21    HB3  ALA   3          3HB       ALA   3  -4.169   2.712   0.208
   22    H    DCY   4           H        CYS   4  -4.000  -0.668   1.637
   23    HA   DCY   4           HA       CYS   4  -1.726  -2.006   0.451
   24    HB2  DCY   4          2HB       CYS   4  -1.298  -1.296   3.321
   25    HB3  DCY   4          1HB       CYS   4  -2.958  -1.795   3.091
   26    H    ARG   5           H        ARG   5  -1.817   1.263   1.774
   27    HA   ARG   5           HA       ARG   5   1.027   1.822   0.855
   28    HB2  ARG   5          1HB       ARG   5  -1.434   3.448   1.167
   29    HB3  ARG   5          2HB       ARG   5  -0.239   4.118   2.228
   30    HG2  ARG   5          1HG       ARG   5   1.427   4.162   0.288
   31    HG3  ARG   5          2HG       ARG   5   0.176   3.597  -0.796
   32    HD2  ARG   5          1HD       ARG   5  -0.292   6.134   0.926
   33    HD3  ARG   5          2HD       ARG   5   0.778   6.203  -0.479
   34    HE   ARG   5           HE       ARG   5  -1.757   4.965  -1.308
   35   HH11  ARG   5          1HH1      ARG   5  -2.932   7.800  -2.788
   36   HH12  ARG   5          2HH1      ARG   5  -3.005   5.987  -2.641
   37   HH21  ARG   5          1HH2      ARG   5  -1.563   8.950  -1.635
   38   HH22  ARG   5          2HH2      ARG   5  -0.455   8.075  -0.471
   39    H    PHE   6           H        PHE   6  -0.508   1.220   3.823
   40    HA   PHE   6           HA       PHE   6   2.012   1.838   5.455
   41    HB2  PHE   6          1HB       PHE   6   0.115   2.357   7.383
   42    HB3  PHE   6          2HB       PHE   6   0.971   3.533   6.464
   43    HD1  PHE   6          1HD       PHE   6  -2.312   1.684   6.559
   44    HD2  PHE   6          2HD       PHE   6  -0.183   5.079   5.014
   45    HE1  PHE   6          1HE       PHE   6  -4.399   2.553   5.594
   46    HE2  PHE   6          2HE       PHE   6  -2.276   5.948   4.053
   47    HZ   PHE   6           HZ       PHE   6  -4.382   4.687   4.320
   48    H    PHE   7           H        PHE   7  -1.087  -0.001   5.661
   49    HA   PHE   7           HA       PHE   7   0.133  -2.059   7.428
   50    HB2  PHE   7          1HB       PHE   7  -2.473  -2.392   5.874
   51    HB3  PHE   7          2HB       PHE   7  -2.029  -3.130   7.382
   52    HD1  PHE   7          1HD       PHE   7  -1.206  -0.705   9.074
   53    HD2  PHE   7          2HD       PHE   7  -4.484  -1.246   6.338
   54    HE1  PHE   7          1HE       PHE   7  -2.444   1.109  10.182
   55    HE2  PHE   7          2HE       PHE   7  -5.715   0.557   7.471
   56    HZ   PHE   7           HZ       PHE   7  -4.691   1.749   9.379
   57    H    CYS   8           H        CYS   8   1.417  -1.795   4.691
   58    HA   CYS   8           HA       CYS   8   1.272  -4.745   3.779
   59    HB2  CYS   8          1HB       CYS   8   1.727  -2.160   2.179
   60    HB3  CYS   8          2HB       CYS   8   2.480  -3.650   1.640
  Start of MODEL    7
    1    H1   ACE   1          1H1       ACE   1  -7.048  -4.690   4.600
    2    H2   ACE   1          2H1       ACE   1  -5.794  -4.558   3.347
    3    H3   ACE   1          3H1       ACE   1  -5.657  -3.613   4.860
    4    H    ARG   2           H        ARG   2  -5.736  -1.635   3.957
    5    HA   ARG   2           HA       ARG   2  -8.344  -0.670   2.659
    6    HB2  ARG   2          1HB       ARG   2  -6.264   0.579   4.519
    7    HB3  ARG   2          2HB       ARG   2  -7.020   1.661   3.406
    8    HG2  ARG   2          1HG       ARG   2  -8.671  -0.159   5.249
    9    HG3  ARG   2          2HG       ARG   2  -8.106   1.427   5.712
   10    HD2  ARG   2          1HD       ARG   2 -10.063   0.780   3.417
   11    HD3  ARG   2          2HD       ARG   2 -10.492   1.526   4.926
   12    HE   ARG   2           HE       ARG   2  -9.387   2.890   2.527
   13   HH11  ARG   2          1HH1      ARG   2  -8.793   5.889   3.990
   14   HH12  ARG   2          2HH1      ARG   2  -8.927   4.906   2.466
   15   HH21  ARG   2          1HH2      ARG   2  -9.103   4.999   5.907
   16   HH22  ARG   2          2HH2      ARG   2  -9.510   3.215   5.975
   17    H    ALA   3           H        ALA   3  -5.735   1.454   1.977
   18    HA   ALA   3           HA       ALA   3  -5.671   0.682  -0.958
   19    HB1  ALA   3          1HB       ALA   3  -5.685   3.104  -0.226
   20    HB2  ALA   3          2HB       ALA   3  -4.138   2.861   0.635
   21    HB3  ALA   3          3HB       ALA   3  -4.215   2.706  -1.131
   22    H    DCY   4           H        CYS   4  -4.134  -0.599   1.667
   23    HA   DCY   4           HA       CYS   4  -1.966  -2.004   0.458
   24    HB2  DCY   4          2HB       CYS   4  -1.506  -1.258   3.346
   25    HB3  DCY   4          1HB       CYS   4  -3.155  -1.776   3.078
   26    H    ARG   5           H        ARG   5  -1.798   1.275   1.706
   27    HA   ARG   5           HA       ARG   5   1.068   1.638   0.750
   28    HB2  ARG   5          1HB       ARG   5  -1.320   3.446   1.363
   29    HB3  ARG   5          2HB       ARG   5   0.159   4.094   1.924
   30    HG2  ARG   5          1HG       ARG   5   0.842   3.246  -0.755
   31    HG3  ARG   5          2HG       ARG   5  -0.813   3.763  -0.871
   32    HD2  ARG   5          1HD       ARG   5   0.549   5.694  -1.346
   33    HD3  ARG   5          2HD       ARG   5  -0.156   5.999   0.256
   34    HE   ARG   5           HE       ARG   5   2.345   4.656   0.778
   35   HH11  ARG   5          1HH1      ARG   5   4.515   7.264   0.665
   36   HH12  ARG   5          2HH1      ARG   5   4.176   5.541   1.149
   37   HH21  ARG   5          1HH2      ARG   5   3.028   8.435  -0.329
   38   HH22  ARG   5          2HH2      ARG   5   1.406   7.665  -0.683
   39    H    PHE   6           H        PHE   6  -0.320   0.997   3.709
   40    HA   PHE   6           HA       PHE   6   2.157   1.730   5.323
   41    HB2  PHE   6          1HB       PHE   6   0.397   2.615   7.181
   42    HB3  PHE   6          2HB       PHE   6   1.217   3.628   6.056
   43    HD1  PHE   6          1HD       PHE   6  -2.119   1.990   6.679
   44    HD2  PHE   6          2HD       PHE   6   0.026   4.967   4.444
   45    HE1  PHE   6          1HE       PHE   6  -4.242   2.843   5.762
   46    HE2  PHE   6          2HE       PHE   6  -2.099   5.820   3.544
   47    HZ   PHE   6           HZ       PHE   6  -4.234   4.754   4.185
   48    H    PHE   7           H        PHE   7  -1.088   0.172   5.677
   49    HA   PHE   7           HA       PHE   7   0.040  -1.919   7.494
   50    HB2  PHE   7          1HB       PHE   7  -2.643  -2.061   6.043
   51    HB3  PHE   7          2HB       PHE   7  -2.199  -2.842   7.531
   52    HD1  PHE   7          1HD       PHE   7  -4.530  -0.747   6.602
   53    HD2  PHE   7          2HD       PHE   7  -1.096  -0.502   9.185
   54    HE1  PHE   7          1HE       PHE   7  -5.548   1.147   7.797
   55    HE2  PHE   7          2HE       PHE   7  -2.123   1.401  10.353
   56    HZ   PHE   7           HZ       PHE   7  -4.342   2.236   9.657
   57    H    CYS   8           H        CYS   8   1.314  -1.811   4.815
   58    HA   CYS   8           HA       CYS   8   0.977  -4.741   3.905
   59    HB2  CYS   8          1HB       CYS   8   1.547  -2.176   2.291
   60    HB3  CYS   8          2HB       CYS   8   2.292  -3.672   1.764
  Start of MODEL    8
    1    H1   ACE   1          1H1       ACE   1  -5.315  -4.041   3.655
    2    H2   ACE   1          2H1       ACE   1  -6.212  -3.769   5.186
    3    H3   ACE   1          3H1       ACE   1  -6.820  -4.930   3.985
    4    H    ARG   2           H        ARG   2  -5.700  -1.612   3.951
    5    HA   ARG   2           HA       ARG   2  -8.307  -0.695   2.637
    6    HB2  ARG   2          1HB       ARG   2  -6.333   0.645   4.525
    7    HB3  ARG   2          2HB       ARG   2  -7.103   1.696   3.378
    8    HG2  ARG   2          1HG       ARG   2  -8.861  -0.218   5.007
    9    HG3  ARG   2          2HG       ARG   2  -8.218   1.226   5.742
   10    HD2  ARG   2          1HD       ARG   2 -10.510   1.690   4.906
   11    HD3  ARG   2          2HD       ARG   2  -9.319   2.725   4.178
   12    HE   ARG   2           HE       ARG   2  -9.810   1.855   2.006
   13   HH11  ARG   2          1HH1      ARG   2 -11.678  -0.782   1.003
   14   HH12  ARG   2          2HH1      ARG   2 -10.680   0.670   0.555
   15   HH21  ARG   2          1HH2      ARG   2 -11.954  -1.347   3.040
   16   HH22  ARG   2          2HH2      ARG   2 -11.168  -0.323   4.338
   17    H    ALA   3           H        ALA   3  -5.709   1.458   1.963
   18    HA   ALA   3           HA       ALA   3  -5.647   0.641  -0.965
   19    HB1  ALA   3          1HB       ALA   3  -5.665   3.068  -0.306
   20    HB2  ALA   3          2HB       ALA   3  -4.147   2.856   0.610
   21    HB3  ALA   3          3HB       ALA   3  -4.166   2.660  -1.154
   22    H    DCY   4           H        CYS   4  -4.120  -0.608   1.683
   23    HA   DCY   4           HA       CYS   4  -1.918  -2.012   0.509
   24    HB2  DCY   4          2HB       CYS   4  -1.429  -1.265   3.366
   25    HB3  DCY   4          1HB       CYS   4  -3.109  -1.684   3.156
   26    H    ARG   5           H        ARG   5  -1.834   1.292   1.682
   27    HA   ARG   5           HA       ARG   5   1.026   1.710   0.753
   28    HB2  ARG   5          1HB       ARG   5  -1.396   3.466   1.384
   29    HB3  ARG   5          2HB       ARG   5   0.067   4.139   1.951
   30    HG2  ARG   5          1HG       ARG   5   0.755   3.310  -0.743
   31    HG3  ARG   5          2HG       ARG   5  -0.903   3.822  -0.842
   32    HD2  ARG   5          1HD       ARG   5   0.449   5.759  -1.312
   33    HD3  ARG   5          2HD       ARG   5  -0.247   6.050   0.296
   34    HE   ARG   5           HE       ARG   5   2.255   4.718   0.809
   35   HH11  ARG   5          1HH1      ARG   5   4.432   7.321   0.665
   36   HH12  ARG   5          2HH1      ARG   5   4.092   5.602   1.164
   37   HH21  ARG   5          1HH2      ARG   5   2.941   8.488  -0.331
   38   HH22  ARG   5          2HH2      ARG   5   1.314   7.718  -0.668
   39    H    PHE   6           H        PHE   6  -0.372   1.064   3.707
   40    HA   PHE   6           HA       PHE   6   2.104   1.810   5.330
   41    HB2  PHE   6          1HB       PHE   6   0.249   2.548   7.202
   42    HB3  PHE   6          2HB       PHE   6   1.104   3.625   6.167
   43    HD1  PHE   6          1HD       PHE   6  -0.071   5.129   4.718
   44    HD2  PHE   6          2HD       PHE   6  -2.206   1.812   6.418
   45    HE1  PHE   6          1HE       PHE   6  -2.174   5.988   3.771
   46    HE2  PHE   6          2HE       PHE   6  -4.301   2.666   5.447
   47    HZ   PHE   6           HZ       PHE   6  -4.286   4.753   4.114
   48    H    PHE   7           H        PHE   7  -1.083   0.145   5.652
   49    HA   PHE   7           HA       PHE   7   0.080  -1.908   7.481
   50    HB2  PHE   7          1HB       PHE   7  -2.612  -2.098   6.052
   51    HB3  PHE   7          2HB       PHE   7  -2.154  -2.838   7.555
   52    HD1  PHE   7          1HD       PHE   7  -4.537  -0.846   6.625
   53    HD2  PHE   7          2HD       PHE   7  -1.049  -0.397   9.109
   54    HE1  PHE   7          1HE       PHE   7  -5.577   1.072   7.760
   55    HE2  PHE   7          2HE       PHE   7  -2.102   1.528  10.220
   56    HZ   PHE   7           HZ       PHE   7  -4.358   2.273   9.543
   57    H    CYS   8           H        CYS   8   1.300  -1.840   4.734
   58    HA   CYS   8           HA       CYS   8   0.948  -4.805   3.940
   59    HB2  CYS   8          1HB       CYS   8   1.549  -2.329   2.213
   60    HB3  CYS   8          2HB       CYS   8   2.208  -3.885   1.742
  Start of MODEL    9
    1    H1   ACE   1          1H1       ACE   1  -6.984  -4.499   4.813
    2    H2   ACE   1          2H1       ACE   1  -5.981  -4.693   3.360
    3    H3   ACE   1          3H1       ACE   1  -5.459  -3.589   4.659
    4    H    ARG   2           H        ARG   2  -5.791  -1.570   4.040
    5    HA   ARG   2           HA       ARG   2  -8.364  -0.669   2.641
    6    HB2  ARG   2          1HB       ARG   2  -6.274   0.702   4.421
    7    HB3  ARG   2          2HB       ARG   2  -7.176   1.696   3.323
    8    HG2  ARG   2          1HG       ARG   2  -8.624  -0.205   5.250
    9    HG3  ARG   2          2HG       ARG   2  -8.102   1.381   5.756
   10    HD2  ARG   2          1HD       ARG   2 -10.026   0.871   3.379
   11    HD3  ARG   2          2HD       ARG   2 -10.529   1.271   5.029
   12    HE   ARG   2           HE       ARG   2  -8.625   3.320   4.151
   13   HH11  ARG   2          1HH1      ARG   2 -10.868   5.546   2.920
   14   HH12  ARG   2          2HH1      ARG   2  -9.170   5.198   3.471
   15   HH21  ARG   2          1HH2      ARG   2 -12.363   4.023   2.935
   16   HH22  ARG   2          2HH2      ARG   2 -11.899   2.349   3.508
   17    H    ALA   3           H        ALA   3  -5.754   1.460   1.956
   18    HA   ALA   3           HA       ALA   3  -5.660   0.648  -0.964
   19    HB1  ALA   3          1HB       ALA   3  -5.689   3.072  -0.262
   20    HB2  ALA   3          2HB       ALA   3  -4.157   2.850   0.629
   21    HB3  ALA   3          3HB       ALA   3  -4.202   2.679  -1.138
   22    H    DCY   4           H        CYS   4  -4.123  -0.616   1.671
   23    HA   DCY   4           HA       CYS   4  -1.934  -2.002   0.467
   24    HB2  DCY   4          2HB       CYS   4  -1.470  -1.280   3.350
   25    HB3  DCY   4          1HB       CYS   4  -3.128  -1.771   3.096
   26    H    ARG   5           H        ARG   5  -1.815   1.281   1.698
   27    HA   ARG   5           HA       ARG   5   1.046   1.683   0.754
   28    HB2  ARG   5          1HB       ARG   5  -1.364   3.454   1.386
   29    HB3  ARG   5          2HB       ARG   5   0.105   4.118   1.950
   30    HG2  ARG   5          1HG       ARG   5   0.792   3.294  -0.740
   31    HG3  ARG   5          2HG       ARG   5  -0.868   3.800  -0.844
   32    HD2  ARG   5          1HD       ARG   5   0.478   5.743  -1.310
   33    HD3  ARG   5          2HD       ARG   5  -0.221   6.031   0.297
   34    HE   ARG   5           HE       ARG   5   2.287   4.705   0.806
   35   HH11  ARG   5          1HH1      ARG   5   4.449   7.321   0.679
   36   HH12  ARG   5          2HH1      ARG   5   4.119   5.598   1.166
   37   HH21  ARG   5          1HH2      ARG   5   2.952   8.487  -0.309
   38   HH22  ARG   5          2HH2      ARG   5   1.331   7.710  -0.652
   39    H    PHE   6           H        PHE   6  -0.321   1.003   3.709
   40    HA   PHE   6           HA       PHE   6   2.152   1.747   5.323
   41    HB2  PHE   6          1HB       PHE   6   0.367   2.581   7.194
   42    HB3  PHE   6          2HB       PHE   6   1.198   3.617   6.100
   43    HD1  PHE   6          1HD       PHE   6   0.013   5.020   4.545
   44    HD2  PHE   6          2HD       PHE   6  -2.131   1.920   6.606
   45    HE1  PHE   6          1HE       PHE   6  -2.108   5.877   3.636
   46    HE2  PHE   6          2HE       PHE   6  -4.249   2.773   5.676
   47    HZ   PHE   6           HZ       PHE   6  -4.238   4.748   4.181
   48    H    PHE   7           H        PHE   7  -1.079   0.168   5.688
   49    HA   PHE   7           HA       PHE   7   0.050  -1.924   7.489
   50    HB2  PHE   7          1HB       PHE   7  -2.624  -2.080   6.021
   51    HB3  PHE   7          2HB       PHE   7  -2.184  -2.859   7.512
   52    HD1  PHE   7          1HD       PHE   7  -1.114  -0.547   9.196
   53    HD2  PHE   7          2HD       PHE   7  -4.503  -0.745   6.549
   54    HE1  PHE   7          1HE       PHE   7  -2.153   1.353  10.363
   55    HE2  PHE   7          2HE       PHE   7  -5.533   1.144   7.744
   56    HZ   PHE   7           HZ       PHE   7  -4.352   2.208   9.637
   57    H    CYS   8           H        CYS   8   1.267  -1.801   4.724
   58    HA   CYS   8           HA       CYS   8   0.971  -4.765   3.908
   59    HB2  CYS   8          1HB       CYS   8   1.606  -2.265   2.224
   60    HB3  CYS   8          2HB       CYS   8   2.287  -3.812   1.756
  Start of MODEL   10
    1    H1   ACE   1          1H1       ACE   1  -5.352  -4.097   3.566
    2    H2   ACE   1          2H1       ACE   1  -6.109  -3.657   5.132
    3    H3   ACE   1          3H1       ACE   1  -6.860  -4.884   4.087
    4    H    ARG   2           H        ARG   2  -5.785  -1.560   3.998
    5    HA   ARG   2           HA       ARG   2  -8.358  -0.681   2.560
    6    HB2  ARG   2          1HB       ARG   2  -6.338   0.757   4.381
    7    HB3  ARG   2          2HB       ARG   2  -7.371   1.684   3.339
    8    HG2  ARG   2          1HG       ARG   2  -8.938  -0.386   4.843
    9    HG3  ARG   2          2HG       ARG   2  -8.041   0.643   5.918
   10    HD2  ARG   2          1HD       ARG   2  -9.764   1.852   3.644
   11    HD3  ARG   2          2HD       ARG   2 -10.528   1.331   5.111
   12    HE   ARG   2           HE       ARG   2  -8.742   3.740   4.794
   13   HH11  ARG   2          1HH1      ARG   2  -9.102   4.709   8.030
   14   HH12  ARG   2          2HH1      ARG   2  -8.557   5.118   6.343
   15   HH21  ARG   2          1HH2      ARG   2  -9.961   2.812   8.488
   16   HH22  ARG   2          2HH2      ARG   2 -10.125   1.590   7.136
   17    H    ALA   3           H        ALA   3  -5.730   1.494   2.044
   18    HA   ALA   3           HA       ALA   3  -5.596   0.835  -0.905
   19    HB1  ALA   3          1HB       ALA   3  -4.033   2.878   0.831
   20    HB2  ALA   3          2HB       ALA   3  -4.063   2.814  -0.945
   21    HB3  ALA   3          3HB       ALA   3  -5.545   3.208  -0.058
   22    H    DCY   4           H        CYS   4  -4.171  -0.718   1.615
   23    HA   DCY   4           HA       CYS   4  -2.008  -2.085   0.360
   24    HB2  DCY   4          2HB       CYS   4  -1.664  -1.477   3.319
   25    HB3  DCY   4          1HB       CYS   4  -3.243  -2.110   2.910
   26    H    ARG   5           H        ARG   5  -1.801   1.079   1.855
   27    HA   ARG   5           HA       ARG   5   1.067   1.415   0.878
   28    HB2  ARG   5          1HB       ARG   5  -1.253   3.170   0.804
   29    HB3  ARG   5          2HB       ARG   5  -0.190   3.891   1.977
   30    HG2  ARG   5          1HG       ARG   5   1.722   3.657   0.212
   31    HG3  ARG   5          2HG       ARG   5   0.505   3.186  -0.956
   32    HD2  ARG   5          1HD       ARG   5   0.432   5.838   0.656
   33    HD3  ARG   5          2HD       ARG   5   1.264   5.668  -0.895
   34    HE   ARG   5           HE       ARG   5  -1.391   4.753  -1.445
   35   HH11  ARG   5          1HH1      ARG   5  -2.722   7.752  -2.366
   36   HH12  ARG   5          2HH1      ARG   5  -2.790   5.935  -2.457
   37   HH21  ARG   5          1HH2      ARG   5  -1.207   8.748  -1.254
   38   HH22  ARG   5          2HH2      ARG   5   0.043   7.736  -0.382
   39    H    PHE   6           H        PHE   6  -0.724   2.148   3.893
   40    HA   PHE   6           HA       PHE   6   1.915   2.126   5.449
   41    HB2  PHE   6          1HB       PHE   6  -0.847   3.019   6.463
   42    HB3  PHE   6          2HB       PHE   6   0.686   3.267   7.244
   43    HD1  PHE   6          1HD       PHE   6  -1.680   4.714   4.946
   44    HD2  PHE   6          2HD       PHE   6   2.509   4.719   5.920
   45    HE1  PHE   6          1HE       PHE   6  -1.358   6.735   3.579
   46    HE2  PHE   6          2HE       PHE   6   2.816   6.743   4.550
   47    HZ   PHE   6           HZ       PHE   6   0.891   7.745   3.366
   48    H    PHE   7           H        PHE   7  -0.284  -0.205   4.724
   49    HA   PHE   7           HA       PHE   7   0.271  -1.800   7.299
   50    HB2  PHE   7          1HB       PHE   7  -2.487  -1.786   5.932
   51    HB3  PHE   7          2HB       PHE   7  -2.057  -2.593   7.406
   52    HD1  PHE   7          1HD       PHE   7  -3.353   0.471   5.998
   53    HD2  PHE   7          2HD       PHE   7  -1.390  -1.089   9.491
   54    HE1  PHE   7          1HE       PHE   7  -3.979   2.492   7.259
   55    HE2  PHE   7          2HE       PHE   7  -2.025   0.939  10.740
   56    HZ   PHE   7           HZ       PHE   7  -3.307   2.735   9.626
   57    H    CYS   8           H        CYS   8   1.713  -2.082   4.923
   58    HA   CYS   8           HA       CYS   8   0.834  -4.811   3.784
   59    HB2  CYS   8          1HB       CYS   8   1.528  -2.198   2.402
   60    HB3  CYS   8          2HB       CYS   8   2.408  -3.570   1.765