*HEADER    ANTIBIOTIC                              09-MAR-19   6QYV              
*TITLE     SOLUTION NMR OF SYNTHETIC ANALOGUES OF NISIN AND MUTACIN RING A AND   
*TITLE    2 RING B - MUTACIN I RING A (SER2, ALA5, ALA8) ANALOGUE                
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: PHE-SER-DAL-LEU-ALA-LEU-CYS-ALA;                           
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 ORGANISM_SCIENTIFIC: LACTOCOCCUS LACTIS;                             
*SOURCE   4 ORGANISM_TAXID: 1358                                                 
*KEYWDS    PEPTIDE ANTIBIOTIC, LANTIBIOTIC, ANTIMICROBIAL, BACTERIOCIN,          
*KEYWDS   2 THIOESTER, ANTIBIOTIC                                                
*EXPDTA    SOLUTION NMR                                                          
*NUMMDL    15                                                                    
*AUTHOR    R.DICKMAN,S.A.MITCHELL,A.FIGUEIREDO,D.F.HANSEN,A.B.TABOR              
*REVDAT   1   11-SEP-19 6QYV    0                                                
# Restraints file 1: dihe_nopsi.tbl

!phi
assign (resid    1 and name C    ) (resid    2 and name N    )
       (resid    2 and name CA   ) (resid    2 and name C    )    1.0  -90.8    80.0 2
assign (resid    6 and name C    ) (resid    7 and name N    )
       (resid    7 and name CA   ) (resid    7 and name C    )    1.0 -101.6    60.0 2
!phi
!calc
assign (resid    4 and name C    ) (resid    5 and name N    )
       (resid    5 and name CA   ) (resid    5 and name C    )    1.0  -82.2    60.0 2
assign (resid    5 and name C    ) (resid    6 and name N    )
       (resid    6 and name CA   ) (resid    6 and name C    )    1.0  -90.8    60.0 2
assign (resid    7 and name C    ) (resid    8 and name N    )
       (resid    8 and name CA   ) (resid    8 and name C    )    1.0  -82.2    60.0 2
# Restraints file 2: noe_nointra.tbl
set echo=false end

set wrnlev=0 end
!interresidue
!i-i+1
assign (resid 2 and name HN  )(resid 1 and name HA  ) 2.7 0.5 0.5
assign (resid 4 and name HN  )(resid 5 and name HN  ) 3.3 0.7 0.7
assign (resid 3 and name HN  )(resid 2 and name HB# ) 3.5 0.7 0.7
assign (resid 3 and name HN  )(resid 2 and name HA  ) 2.7 0.5 0.5
assign (resid 6 and name HN  )(resid 7 and name HN  ) 3.3 0.7 0.7
assign (resid 8 and name HN  )(resid 7 and name HN  ) 3.1 0.6 0.6
assign (resid 8 and name HN  )(resid 7 and name HA  ) 3.0 0.6 0.6
assign (resid 5 and name HN  )(resid 4 and name HA  ) 3.3 0.7 0.7
assign (resid 7 and name HN  )(resid 6 and name HA  ) 3.1 0.6 0.6
assign (resid 8 and name HN  )(resid 7 and name HB1 ) 3.5 0.7 0.7
assign (resid 8 and name HN  )(resid 7 and name HB2 ) 3.4 0.7 0.7
assign (resid 4 and name HB1 )(resid 5 and name HN  ) 3.2 0.6 0.6
assign (resid 4 and name HB2 )(resid 5 and name HN  ) 3.2 0.6 0.6
assign (resid 6 and name HN  )(resid 5 and name HB# ) 3.4 0.7 0.7
assign (resid 5 and name HB# )(resid 4 and name HA  ) 4.3 0.9 0.9
assign (resid 2 and name HN  )(resid 1 and name HB1 ) 3.7 0.7 0.7
assign (resid 2 and name HN  )(resid 1 and name HB2 ) 3.9 0.8 0.8
assign (resid 2 and name HN  )(resid 3 and name HN  ) 4.0 0.8 0.8
assign (resid 2 and name HN  )(resid 1 and name H#  ) 4.5 0.9 0.9
assign (resid 4 and name HD* )(resid 5 and name HN  ) 4.3 0.9 0.9
assign (resid 2 and name HB# )(resid 3 and name HA  ) 4.4 0.9 0.9
assign (resid 2 and name HN  )((resid 1 and name HZ) or (resid 1 and name HD#)) 4.6 0.9 0.9
!i-i+2
assign (resid 4 and name HN  )(resid 6 and name HA  ) 4.5 0.9 0.9
!i-i+3
assign (resid 4 and name HN  )(resid 7 and name HN  ) 4.4 0.9 0.9
assign (resid 4 and name HD* )((resid 1 and name HZ) or (resid 1 and name HD#)) 4.4 0.9 0.9
set echo=true end

set wrnlev=5 end
  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1    H1   PHE   1           H1       PHE   1  11.071   2.151   4.708
    2    H2   PHE   1           H2       PHE   1  12.282   3.025   5.519
    3    H3   PHE   1           H3       PHE   1  12.679   2.063   4.176
    4    HA   PHE   1           HA       PHE   1  12.671   4.254   3.377
    5    HB2  PHE   1           HB2      PHE   1   9.904   3.685   2.550
    6    HB3  PHE   1           HB1      PHE   1  11.366   3.813   1.565
    7    HD1  PHE   1           HD1      PHE   1   8.923   1.611   2.762
    8    HD2  PHE   1           HD2      PHE   1  13.131   1.893   1.977
    9    HE1  PHE   1           HE1      PHE   1   9.061  -0.870   2.634
   10    HE2  PHE   1           HE2      PHE   1  13.278  -0.585   1.847
   11    HZ   PHE   1           HZ       PHE   1  11.242  -1.957   2.178
   12    H    SER   2           HN       SER   2  11.460   6.256   3.066
   13    HA   SER   2           HA       SER   2  10.002   6.985   5.522
   14    HB2  SER   2           HB2      SER   2  10.891   9.115   3.679
   15    HB3  SER   2           HB1      SER   2  11.003   9.021   5.434
   16    HG   SER   2           HG       SER   2  12.624   7.273   4.902
   17    H    DAL   3           HN       DAL   3   7.999   6.097   4.731
   18    HA   DAL   3           HA       DAL   3   6.653   7.918   2.837
   19    HB1  DAL   3           HB1      DAL   3   5.771   7.796   5.180
   20    HB2  DAL   3           HB2      DAL   3   5.391   6.099   4.902
   21    H    LEU   4           HN       LEU   4   5.150   4.945   3.731
   22    HA   LEU   4           HA       LEU   4   5.615   3.911   1.001
   23    HB2  LEU   4           HB2      LEU   4   5.186   1.626   2.364
   24    HB3  LEU   4           HB1      LEU   4   6.793   2.292   2.077
   25    HG   LEU   4           HG       LEU   4   5.154   3.039   4.505
   26   HD11  LEU   4          HD11      LEU   4   6.404   0.514   3.907
   27   HD12  LEU   4          HD12      LEU   4   5.553   1.001   5.372
   28   HD13  LEU   4          HD13      LEU   4   7.282   1.303   5.217
   29   HD21  LEU   4          HD21      LEU   4   7.701   3.819   3.374
   30   HD22  LEU   4          HD22      LEU   4   7.946   3.086   4.959
   31   HD23  LEU   4          HD23      LEU   4   6.872   4.473   4.786
   32    H    ALA   5           HN       ALA   5   3.554   2.996   3.762
   33    HA   ALA   5           HA       ALA   5   1.206   3.543   2.096
   34    HB1  ALA   5           HB1      ALA   5   2.239   0.916   2.827
   35    HB2  ALA   5           HB2      ALA   5   1.020   1.354   1.632
   36    HB3  ALA   5           HB3      ALA   5   0.564   1.155   3.325
   37    H    LEU   6           HN       LEU   6   2.791   4.028   4.872
   38    HA   LEU   6           HA       LEU   6   0.341   4.731   6.294
   39    HB2  LEU   6           HB2      LEU   6   1.536   2.362   6.939
   40    HB3  LEU   6           HB1      LEU   6   2.350   3.473   8.043
   41    HG   LEU   6           HG       LEU   6   0.009   4.373   8.603
   42   HD11  LEU   6          HD11      LEU   6  -1.845   3.353   7.764
   43   HD12  LEU   6          HD12      LEU   6  -1.127   1.745   7.884
   44   HD13  LEU   6          HD13      LEU   6  -0.753   2.779   6.504
   45   HD21  LEU   6          HD21      LEU   6   0.772   3.176  10.396
   46   HD22  LEU   6          HD22      LEU   6   1.275   1.813   9.398
   47   HD23  LEU   6          HD23      LEU   6  -0.418   1.992   9.858
   48    H    CYS   7           HN       CYS   7   1.989   6.479   5.033
   49    HA   CYS   7           HA       CYS   7   4.115   7.495   6.611
   50    HB2  CYS   7           HB2      CYS   7   2.404   9.050   4.662
   51    HB3  CYS   7           HB1      CYS   7   4.063   9.398   5.148
   52    H    ALA   8           HN       ALA   8   0.737   7.607   6.985
   53    HA   ALA   8           HA       ALA   8   0.158  10.050   8.096
   54    HB1  ALA   8           HB1      ALA   8  -0.767   7.294   8.915
   55    HB2  ALA   8           HB2      ALA   8  -1.592   8.441   7.860
   56    HB3  ALA   8           HB3      ALA   8  -1.450   8.774   9.586
  Start of MODEL    2
    1    H1   PHE   1           H1       PHE   1   7.644   0.462   9.156
    2    H2   PHE   1           H2       PHE   1   8.874   1.624   8.991
    3    H3   PHE   1           H3       PHE   1   8.946   0.172   8.110
    4    HA   PHE   1           HA       PHE   1   7.946   1.183   6.435
    5    HB2  PHE   1           HB2      PHE   1   5.892   0.719   8.450
    6    HB3  PHE   1           HB1      PHE   1   5.481   2.074   7.399
    7    HD1  PHE   1           HD1      PHE   1   4.737   1.715   5.185
    8    HD2  PHE   1           HD2      PHE   1   6.594  -1.491   7.362
    9    HE1  PHE   1           HE1      PHE   1   4.119   0.131   3.380
   10    HE2  PHE   1           HE2      PHE   1   5.975  -3.075   5.556
   11    HZ   PHE   1           HZ       PHE   1   4.738  -2.264   3.566
   12    H    SER   2           HN       SER   2   8.609   3.090   5.658
   13    HA   SER   2           HA       SER   2   7.812   5.557   7.030
   14    HB2  SER   2           HB2      SER   2  10.611   5.428   6.015
   15    HB3  SER   2           HB1      SER   2   9.935   6.391   7.325
   16    HG   SER   2           HG       SER   2  11.195   4.723   8.168
   17    H    DAL   3           HN       DAL   3   6.549   6.379   5.447
   18    HA   DAL   3           HA       DAL   3   7.750   7.353   3.044
   19    HB1  DAL   3           HB1      DAL   3   4.844   7.231   2.990
   20    HB2  DAL   3           HB2      DAL   3   5.904   8.639   2.963
   21    H    LEU   4           HN       LEU   4   4.941   5.186   3.420
   22    HA   LEU   4           HA       LEU   4   5.477   4.019   0.805
   23    HB2  LEU   4           HB2      LEU   4   6.094   2.643   3.338
   24    HB3  LEU   4           HB1      LEU   4   5.142   1.703   2.186
   25    HG   LEU   4           HG       LEU   4   7.737   3.126   1.530
   26   HD11  LEU   4          HD11      LEU   4   7.224   0.610   2.823
   27   HD12  LEU   4          HD12      LEU   4   8.777   1.312   2.368
   28   HD13  LEU   4          HD13      LEU   4   7.898   0.299   1.224
   29   HD21  LEU   4          HD21      LEU   4   7.245   1.202  -0.385
   30   HD22  LEU   4          HD22      LEU   4   6.890   2.919  -0.571
   31   HD23  LEU   4          HD23      LEU   4   5.626   1.808  -0.042
   32    H    ALA   5           HN       ALA   5   3.597   3.051   3.688
   33    HA   ALA   5           HA       ALA   5   1.153   3.622   2.184
   34    HB1  ALA   5           HB1      ALA   5   2.057   0.936   3.160
   35    HB2  ALA   5           HB2      ALA   5   1.362   1.376   1.601
   36    HB3  ALA   5           HB3      ALA   5   0.339   1.309   3.036
   37    H    LEU   6           HN       LEU   6   2.898   4.005   4.899
   38    HA   LEU   6           HA       LEU   6   0.489   4.491   6.509
   39    HB2  LEU   6           HB2      LEU   6   2.366   2.416   6.999
   40    HB3  LEU   6           HB1      LEU   6   2.607   3.639   8.242
   41    HG   LEU   6           HG       LEU   6   0.024   3.624   8.469
   42   HD11  LEU   6          HD11      LEU   6   0.195   1.946   6.303
   43   HD12  LEU   6          HD12      LEU   6  -1.186   2.025   7.397
   44   HD13  LEU   6          HD13      LEU   6   0.057   0.796   7.632
   45   HD21  LEU   6          HD21      LEU   6   1.758   2.642  10.064
   46   HD22  LEU   6          HD22      LEU   6   1.468   1.089   9.281
   47   HD23  LEU   6          HD23      LEU   6   0.158   1.905  10.135
   48    H    CYS   7           HN       CYS   7   1.677   6.484   5.146
   49    HA   CYS   7           HA       CYS   7   3.458   7.851   7.059
   50    HB2  CYS   7           HB2      CYS   7   3.145   7.892   4.130
   51    HB3  CYS   7           HB1      CYS   7   3.390   9.472   4.872
   52    H    ALA   8           HN       ALA   8   0.436   7.518   7.146
   53    HA   ALA   8           HA       ALA   8  -0.173  10.389   7.465
   54    HB1  ALA   8           HB1      ALA   8  -1.835   8.250   6.149
   55    HB2  ALA   8           HB2      ALA   8  -1.400   9.842   5.530
   56    HB3  ALA   8           HB3      ALA   8  -2.575   9.694   6.836
  Start of MODEL    3
    1    H1   PHE   1           H1       PHE   1  11.526   7.383  -1.768
    2    H2   PHE   1           H2       PHE   1  11.054   5.763  -1.563
    3    H3   PHE   1           H3       PHE   1  11.247   6.771  -0.210
    4    HA   PHE   1           HA       PHE   1   9.359   7.707  -2.205
    5    HB2  PHE   1           HB2      PHE   1   7.638   6.108  -1.016
    6    HB3  PHE   1           HB1      PHE   1   8.616   5.490  -2.352
    7    HD1  PHE   1           HD1      PHE   1  10.028   3.648  -2.027
    8    HD2  PHE   1           HD2      PHE   1   8.589   5.871   1.350
    9    HE1  PHE   1           HE1      PHE   1  11.040   1.970  -0.497
   10    HE2  PHE   1           HE2      PHE   1   9.591   4.196   2.886
   11    HZ   PHE   1           HZ       PHE   1  10.817   2.252   1.959
   12    H    SER   2           HN       SER   2   7.897   9.068  -1.215
   13    HA   SER   2           HA       SER   2   8.694  10.183   1.302
   14    HB2  SER   2           HB2      SER   2   6.772  10.847  -0.843
   15    HB3  SER   2           HB1      SER   2   6.347  11.420   0.767
   16    HG   SER   2           HG       SER   2   8.593  12.208   0.832
   17    H    DAL   3           HN       DAL   3   7.882   7.467   1.588
   18    HA   DAL   3           HA       DAL   3   5.214   7.416   2.716
   19    HB1  DAL   3           HB1      DAL   3   6.424   8.555   4.518
   20    HB2  DAL   3           HB2      DAL   3   7.622   7.262   4.546
   21    H    LEU   4           HN       LEU   4   4.596   5.523   1.866
   22    HA   LEU   4           HA       LEU   4   5.847   3.406   0.889
   23    HB2  LEU   4           HB2      LEU   4   7.373   2.957   2.568
   24    HB3  LEU   4           HB1      LEU   4   6.254   3.380   3.855
   25    HG   LEU   4           HG       LEU   4   4.964   1.337   3.432
   26   HD11  LEU   4          HD11      LEU   4   6.623   1.343   0.996
   27   HD12  LEU   4          HD12      LEU   4   5.037   0.625   1.273
   28   HD13  LEU   4          HD13      LEU   4   6.493  -0.236   1.772
   29   HD21  LEU   4          HD21      LEU   4   7.398   1.476   4.637
   30   HD22  LEU   4          HD22      LEU   4   7.714   0.227   3.433
   31   HD23  LEU   4          HD23      LEU   4   6.411   0.015   4.604
   32    H    ALA   5           HN       ALA   5   3.755   3.776   3.716
   33    HA   ALA   5           HA       ALA   5   1.599   2.522   2.183
   34    HB1  ALA   5           HB1      ALA   5   2.432   1.600   4.933
   35    HB2  ALA   5           HB2      ALA   5   2.772   0.736   3.434
   36    HB3  ALA   5           HB3      ALA   5   1.105   0.958   3.966
   37    H    LEU   6           HN       LEU   6   2.376   3.708   5.462
   38    HA   LEU   6           HA       LEU   6   0.303   5.733   5.213
   39    HB2  LEU   6           HB2      LEU   6  -0.490   4.836   7.604
   40    HB3  LEU   6           HB1      LEU   6  -1.200   4.248   6.100
   41    HG   LEU   6           HG       LEU   6   0.394   2.360   6.082
   42   HD11  LEU   6          HD11      LEU   6   2.226   3.478   7.298
   43   HD12  LEU   6          HD12      LEU   6   1.792   1.958   8.081
   44   HD13  LEU   6          HD13      LEU   6   1.248   3.490   8.767
   45   HD21  LEU   6          HD21      LEU   6  -1.643   2.852   8.131
   46   HD22  LEU   6          HD22      LEU   6  -0.462   1.641   8.632
   47   HD23  LEU   6          HD23      LEU   6  -1.377   1.418   7.140
   48    H    CYS   7           HN       CYS   7   2.609   6.705   5.289
   49    HA   CYS   7           HA       CYS   7   3.903   6.810   7.860
   50    HB2  CYS   7           HB2      CYS   7   4.248   8.567   5.417
   51    HB3  CYS   7           HB1      CYS   7   5.325   8.522   6.813
   52    H    ALA   8           HN       ALA   8   1.169   8.276   6.555
   53    HA   ALA   8           HA       ALA   8   1.247  10.386   8.622
   54    HB1  ALA   8           HB1      ALA   8  -0.046  10.692   5.908
   55    HB2  ALA   8           HB2      ALA   8   1.583  11.265   6.273
   56    HB3  ALA   8           HB3      ALA   8   0.196  11.938   7.132
  Start of MODEL    4
    1    H1   PHE   1           H1       PHE   1  14.513   7.723  -0.135
    2    H2   PHE   1           H2       PHE   1  15.078   6.681   1.082
    3    H3   PHE   1           H3       PHE   1  14.296   8.132   1.496
    4    HA   PHE   1           HA       PHE   1  12.820   6.242  -0.167
    5    HB2  PHE   1           HB2      PHE   1  14.058   5.392   2.223
    6    HB3  PHE   1           HB1      PHE   1  12.371   5.700   2.642
    7    HD1  PHE   1           HD1      PHE   1  14.338   4.184  -0.183
    8    HD2  PHE   1           HD2      PHE   1  10.876   3.945   2.350
    9    HE1  PHE   1           HE1      PHE   1  13.672   2.068  -1.291
   10    HE2  PHE   1           HE2      PHE   1  10.212   1.828   1.243
   11    HZ   PHE   1           HZ       PHE   1  11.610   0.889  -0.578
   12    H    SER   2           HN       SER   2  10.646   6.745  -0.089
   13    HA   SER   2           HA       SER   2   9.865   8.981   1.681
   14    HB2  SER   2           HB2      SER   2   8.823  10.120  -0.063
   15    HB3  SER   2           HB1      SER   2  10.264   9.487  -0.853
   16    HG   SER   2           HG       SER   2   8.072   7.800  -0.796
   17    H    DAL   3           HN       DAL   3   7.856   8.862   2.592
   18    HA   DAL   3           HA       DAL   3   5.577   7.629   1.933
   19    HB1  DAL   3           HB1      DAL   3   5.700   8.741   4.040
   20    HB2  DAL   3           HB2      DAL   3   6.931   7.627   4.633
   21    H    LEU   4           HN       LEU   4   4.599   5.564   2.246
   22    HA   LEU   4           HA       LEU   4   6.026   3.378   1.288
   23    HB2  LEU   4           HB2      LEU   4   6.332   3.778   4.164
   24    HB3  LEU   4           HB1      LEU   4   5.656   2.198   3.764
   25    HG   LEU   4           HG       LEU   4   7.997   3.174   2.172
   26   HD11  LEU   4          HD11      LEU   4   8.083   2.156   5.020
   27   HD12  LEU   4          HD12      LEU   4   8.814   3.625   4.374
   28   HD13  LEU   4          HD13      LEU   4   9.465   2.048   3.930
   29   HD21  LEU   4          HD21      LEU   4   6.528   0.936   2.042
   30   HD22  LEU   4          HD22      LEU   4   7.668   0.422   3.285
   31   HD23  LEU   4          HD23      LEU   4   8.259   0.927   1.702
   32    H    ALA   5           HN       ALA   5   3.662   3.795   3.909
   33    HA   ALA   5           HA       ALA   5   1.612   2.683   2.142
   34    HB1  ALA   5           HB1      ALA   5   2.373   0.706   3.199
   35    HB2  ALA   5           HB2      ALA   5   0.913   1.174   4.072
   36    HB3  ALA   5           HB3      ALA   5   2.501   1.505   4.766
   37    H    LEU   6           HN       LEU   6   2.165   3.657   5.527
   38    HA   LEU   6           HA       LEU   6   0.075   5.691   5.249
   39    HB2  LEU   6           HB2      LEU   6  -0.765   4.885   7.580
   40    HB3  LEU   6           HB1      LEU   6  -1.304   4.029   6.137
   41    HG   LEU   6           HG       LEU   6   0.667   2.448   6.496
   42   HD11  LEU   6          HD11      LEU   6   0.767   4.095   9.017
   43   HD12  LEU   6          HD12      LEU   6   2.097   3.588   7.975
   44   HD13  LEU   6          HD13      LEU   6   1.302   2.415   9.024
   45   HD21  LEU   6          HD21      LEU   6  -0.525   1.234   8.365
   46   HD22  LEU   6          HD22      LEU   6  -1.578   1.728   7.038
   47   HD23  LEU   6          HD23      LEU   6  -1.562   2.650   8.541
   48    H    CYS   7           HN       CYS   7   2.784   6.143   5.335
   49    HA   CYS   7           HA       CYS   7   3.620   6.703   8.049
   50    HB2  CYS   7           HB2      CYS   7   5.407   8.023   6.484
   51    HB3  CYS   7           HB1      CYS   7   5.534   6.313   6.895
   52    H    ALA   8           HN       ALA   8   2.856   8.652   5.160
   53    HA   ALA   8           HA       ALA   8   2.176  10.886   6.974
   54    HB1  ALA   8           HB1      ALA   8   3.177  12.457   5.501
   55    HB2  ALA   8           HB2      ALA   8   3.367  11.254   4.227
   56    HB3  ALA   8           HB3      ALA   8   4.362  11.163   5.680
  Start of MODEL    5
    1    H1   PHE   1           H1       PHE   1  15.447   7.636   1.723
    2    H2   PHE   1           H2       PHE   1  14.798   8.518   3.023
    3    H3   PHE   1           H3       PHE   1  14.201   8.754   1.450
    4    HA   PHE   1           HA       PHE   1  13.155   6.676   1.393
    5    HB2  PHE   1           HB2      PHE   1  15.232   5.646   2.595
    6    HB3  PHE   1           HB1      PHE   1  14.323   5.958   4.073
    7    HD1  PHE   1           HD1      PHE   1  12.697   4.429   4.793
    8    HD2  PHE   1           HD2      PHE   1  13.968   4.389   0.690
    9    HE1  PHE   1           HE1      PHE   1  11.342   2.391   4.393
   10    HE2  PHE   1           HE2      PHE   1  12.614   2.351   0.290
   11    HZ   PHE   1           HZ       PHE   1  11.301   1.351   2.142
   12    H    SER   2           HN       SER   2  11.102   7.267   1.782
   13    HA   SER   2           HA       SER   2  10.178   7.698   4.484
   14    HB2  SER   2           HB2      SER   2   9.164   9.978   3.204
   15    HB3  SER   2           HB1      SER   2  10.350   9.932   4.505
   16    HG   SER   2           HG       SER   2  11.215  11.014   2.735
   17    H    DAL   3           HN       DAL   3   7.877   7.747   4.639
   18    HA   DAL   3           HA       DAL   3   6.103   7.724   2.461
   19    HB1  DAL   3           HB1      DAL   3   5.746   6.364   5.141
   20    HB2  DAL   3           HB2      DAL   3   4.466   6.833   4.024
   21    H    LEU   4           HN       LEU   4   4.537   5.560   2.534
   22    HA   LEU   4           HA       LEU   4   5.654   3.724   0.820
   23    HB2  LEU   4           HB2      LEU   4   6.744   3.301   3.377
   24    HB3  LEU   4           HB1      LEU   4   5.553   2.024   3.148
   25    HG   LEU   4           HG       LEU   4   6.603   1.696   0.821
   26   HD11  LEU   4          HD11      LEU   4   8.981   2.391   0.680
   27   HD12  LEU   4          HD12      LEU   4   8.800   3.273   2.195
   28   HD13  LEU   4          HD13      LEU   4   7.898   3.779   0.765
   29   HD21  LEU   4          HD21      LEU   4   7.122  -0.095   2.150
   30   HD22  LEU   4          HD22      LEU   4   7.641   0.925   3.492
   31   HD23  LEU   4          HD23      LEU   4   8.730   0.631   2.136
   32    H    ALA   5           HN       ALA   5   3.660   3.533   3.784
   33    HA   ALA   5           HA       ALA   5   1.393   2.841   2.069
   34    HB1  ALA   5           HB1      ALA   5   0.892   1.001   3.834
   35    HB2  ALA   5           HB2      ALA   5   2.620   1.103   4.174
   36    HB3  ALA   5           HB3      ALA   5   2.064   0.674   2.557
   37    H    LEU   6           HN       LEU   6   2.620   3.702   5.266
   38    HA   LEU   6           HA       LEU   6   0.212   5.305   5.710
   39    HB2  LEU   6           HB2      LEU   6   0.523   4.253   8.207
   40    HB3  LEU   6           HB1      LEU   6  -0.656   3.679   7.027
   41    HG   LEU   6           HG       LEU   6   1.034   2.046   6.188
   42   HD11  LEU   6          HD11      LEU   6   2.628   2.952   8.606
   43   HD12  LEU   6          HD12      LEU   6   3.030   3.351   6.936
   44   HD13  LEU   6          HD13      LEU   6   3.075   1.672   7.478
   45   HD21  LEU   6          HD21      LEU   6   0.676   1.773   9.181
   46   HD22  LEU   6          HD22      LEU   6   0.735   0.488   7.975
   47   HD23  LEU   6          HD23      LEU   6  -0.660   1.565   8.048
   48    H    CYS   7           HN       CYS   7   2.157   6.756   5.146
   49    HA   CYS   7           HA       CYS   7   4.315   7.171   6.848
   50    HB2  CYS   7           HB2      CYS   7   3.067   8.560   4.683
   51    HB3  CYS   7           HB1      CYS   7   3.399   9.718   5.970
   52    H    ALA   8           HN       ALA   8   0.959   8.103   7.193
   53    HA   ALA   8           HA       ALA   8   1.006  10.084   9.082
   54    HB1  ALA   8           HB1      ALA   8  -1.006   8.840   8.048
   55    HB2  ALA   8           HB2      ALA   8  -1.165   9.425   9.704
   56    HB3  ALA   8           HB3      ALA   8  -0.831   7.721   9.399
  Start of MODEL    6
    1    H1   PHE   1           H1       PHE   1  13.878   8.998   0.785
    2    H2   PHE   1           H2       PHE   1  14.928   7.892   0.037
    3    H3   PHE   1           H3       PHE   1  15.113   8.263   1.685
    4    HA   PHE   1           HA       PHE   1  12.939   6.718   0.399
    5    HB2  PHE   1           HB2      PHE   1  14.925   5.432   0.961
    6    HB3  PHE   1           HB1      PHE   1  14.959   6.130   2.580
    7    HD1  PHE   1           HD1      PHE   1  13.900   5.007   4.333
    8    HD2  PHE   1           HD2      PHE   1  12.675   4.231   0.289
    9    HE1  PHE   1           HE1      PHE   1  12.369   3.230   5.138
   10    HE2  PHE   1           HE2      PHE   1  11.143   2.455   1.094
   11    HZ   PHE   1           HZ       PHE   1  10.990   1.955   3.519
   12    H    SER   2           HN       SER   2  11.008   7.443   1.087
   13    HA   SER   2           HA       SER   2  10.448   7.568   3.916
   14    HB2  SER   2           HB2      SER   2  10.966   9.779   4.058
   15    HB3  SER   2           HB1      SER   2  10.838  10.026   2.319
   16    HG   SER   2           HG       SER   2   9.104  11.050   3.180
   17    H    DAL   3           HN       DAL   3   8.207   7.582   4.367
   18    HA   DAL   3           HA       DAL   3   6.198   7.890   2.386
   19    HB1  DAL   3           HB1      DAL   3   6.131   7.821   5.065
   20    HB2  DAL   3           HB2      DAL   3   5.675   6.149   4.742
   21    H    LEU   4           HN       LEU   4   4.758   5.403   3.246
   22    HA   LEU   4           HA       LEU   4   5.760   3.697   1.114
   23    HB2  LEU   4           HB2      LEU   4   6.094   3.052   3.971
   24    HB3  LEU   4           HB1      LEU   4   5.397   1.762   2.988
   25    HG   LEU   4           HG       LEU   4   7.828   3.261   2.036
   26   HD11  LEU   4          HD11      LEU   4   7.632   1.194   4.187
   27   HD12  LEU   4          HD12      LEU   4   8.769   2.531   4.016
   28   HD13  LEU   4          HD13      LEU   4   8.970   1.074   3.045
   29   HD21  LEU   4          HD21      LEU   4   7.782   1.717   0.386
   30   HD22  LEU   4          HD22      LEU   4   6.190   1.247   0.984
   31   HD23  LEU   4          HD23      LEU   4   7.628   0.396   1.544
   32    H    ALA   5           HN       ALA   5   3.549   3.259   3.892
   33    HA   ALA   5           HA       ALA   5   1.318   3.177   1.997
   34    HB1  ALA   5           HB1      ALA   5   1.719   0.898   2.031
   35    HB2  ALA   5           HB2      ALA   5   0.575   1.070   3.362
   36    HB3  ALA   5           HB3      ALA   5   2.300   0.919   3.696
   37    H    LEU   6           HN       LEU   6   2.636   3.832   5.076
   38    HA   LEU   6           HA       LEU   6   0.160   5.131   5.898
   39    HB2  LEU   6           HB2      LEU   6   0.273   4.071   8.166
   40    HB3  LEU   6           HB1      LEU   6  -0.162   2.947   6.877
   41    HG   LEU   6           HG       LEU   6   2.736   3.169   7.295
   42   HD11  LEU   6          HD11      LEU   6   2.052   3.449   9.628
   43   HD12  LEU   6          HD12      LEU   6   2.700   1.825   9.395
   44   HD13  LEU   6          HD13      LEU   6   0.957   2.072   9.496
   45   HD21  LEU   6          HD21      LEU   6   2.426   0.648   7.342
   46   HD22  LEU   6          HD22      LEU   6   1.822   1.441   5.887
   47   HD23  LEU   6          HD23      LEU   6   0.696   0.932   7.145
   48    H    CYS   7           HN       CYS   7   2.105   6.633   5.145
   49    HA   CYS   7           HA       CYS   7   4.263   7.124   6.874
   50    HB2  CYS   7           HB2      CYS   7   2.837   9.250   5.274
   51    HB3  CYS   7           HB1      CYS   7   4.543   9.180   5.712
   52    H    ALA   8           HN       ALA   8   0.901   8.049   7.032
   53    HA   ALA   8           HA       ALA   8   0.740  10.208   8.633
   54    HB1  ALA   8           HB1      ALA   8  -0.744   7.643   9.241
   55    HB2  ALA   8           HB2      ALA   8  -1.181   8.755   7.944
   56    HB3  ALA   8           HB3      ALA   8  -1.261   9.285   9.624
  Start of MODEL    7
    1    H1   PHE   1           H1       PHE   1  13.357  10.099   6.069
    2    H2   PHE   1           H2       PHE   1  11.733   9.911   6.530
    3    H3   PHE   1           H3       PHE   1  12.127  10.803   5.138
    4    HA   PHE   1           HA       PHE   1  13.128   8.701   4.220
    5    HB2  PHE   1           HB2      PHE   1  13.321   7.429   6.256
    6    HB3  PHE   1           HB1      PHE   1  11.608   7.643   6.615
    7    HD1  PHE   1           HD1      PHE   1  10.332   5.733   6.267
    8    HD2  PHE   1           HD2      PHE   1  13.623   6.558   3.632
    9    HE1  PHE   1           HE1      PHE   1   9.802   3.689   4.966
   10    HE2  PHE   1           HE2      PHE   1  13.092   4.513   2.331
   11    HZ   PHE   1           HZ       PHE   1  11.182   3.080   2.998
   12    H    SER   2           HN       SER   2  11.974   8.386   2.407
   13    HA   SER   2           HA       SER   2   9.573   9.543   1.803
   14    HB2  SER   2           HB2      SER   2   9.579   7.145   0.335
   15    HB3  SER   2           HB1      SER   2  10.207   8.709  -0.175
   16    HG   SER   2           HG       SER   2  11.532   6.499   0.932
   17    H    DAL   3           HN       DAL   3   7.430   8.627   1.423
   18    HA   DAL   3           HA       DAL   3   5.521   7.562   2.129
   19    HB1  DAL   3           HB1      DAL   3   6.353   8.596   4.311
   20    HB2  DAL   3           HB2      DAL   3   6.993   7.000   4.703
   21    H    LEU   4           HN       LEU   4   4.606   5.519   2.201
   22    HA   LEU   4           HA       LEU   4   5.926   3.398   1.050
   23    HB2  LEU   4           HB2      LEU   4   6.810   3.637   3.709
   24    HB3  LEU   4           HB1      LEU   4   5.685   2.282   3.702
   25    HG   LEU   4           HG       LEU   4   6.950   1.521   1.564
   26   HD11  LEU   4          HD11      LEU   4   8.256   3.536   1.192
   27   HD12  LEU   4          HD12      LEU   4   9.356   2.223   1.609
   28   HD13  LEU   4          HD13      LEU   4   8.938   3.437   2.816
   29   HD21  LEU   4          HD21      LEU   4   8.941   0.972   3.479
   30   HD22  LEU   4          HD22      LEU   4   7.535  -0.022   3.103
   31   HD23  LEU   4          HD23      LEU   4   7.450   1.169   4.401
   32    H    ALA   5           HN       ALA   5   3.704   3.785   3.822
   33    HA   ALA   5           HA       ALA   5   1.605   2.619   2.154
   34    HB1  ALA   5           HB1      ALA   5   1.332   0.737   3.365
   35    HB2  ALA   5           HB2      ALA   5   1.702   1.544   4.890
   36    HB3  ALA   5           HB3      ALA   5   3.010   1.013   3.831
   37    H    LEU   6           HN       LEU   6   2.279   3.703   5.490
   38    HA   LEU   6           HA       LEU   6   0.170   5.709   5.261
   39    HB2  LEU   6           HB2      LEU   6   0.067   3.370   7.166
   40    HB3  LEU   6           HB1      LEU   6  -0.776   4.881   7.503
   41    HG   LEU   6           HG       LEU   6  -1.511   4.388   4.893
   42   HD11  LEU   6          HD11      LEU   6  -0.457   2.163   4.953
   43   HD12  LEU   6          HD12      LEU   6  -2.211   2.015   4.844
   44   HD13  LEU   6          HD13      LEU   6  -1.398   1.750   6.387
   45   HD21  LEU   6          HD21      LEU   6  -2.861   3.523   7.470
   46   HD22  LEU   6          HD22      LEU   6  -3.675   3.663   5.912
   47   HD23  LEU   6          HD23      LEU   6  -3.009   5.098   6.691
   48    H    CYS   7           HN       CYS   7   2.640   6.525   5.354
   49    HA   CYS   7           HA       CYS   7   3.720   6.717   8.021
   50    HB2  CYS   7           HB2      CYS   7   4.819   8.734   6.336
   51    HB3  CYS   7           HB1      CYS   7   5.568   7.229   6.868
   52    H    ALA   8           HN       ALA   8   2.070   8.930   5.782
   53    HA   ALA   8           HA       ALA   8   2.115  11.232   7.370
   54    HB1  ALA   8           HB1      ALA   8   0.383  10.223   5.160
   55    HB2  ALA   8           HB2      ALA   8   1.357  11.690   5.245
   56    HB3  ALA   8           HB3      ALA   8  -0.187  11.606   6.092
  Start of MODEL    8
    1    H1   PHE   1           H1       PHE   1   9.338   3.053   9.646
    2    H2   PHE   1           H2       PHE   1  10.481   3.430   8.447
    3    H3   PHE   1           H3       PHE   1   9.937   1.831   8.635
    4    HA   PHE   1           HA       PHE   1   8.761   2.565   6.795
    5    HB2  PHE   1           HB2      PHE   1   7.356   2.425   9.364
    6    HB3  PHE   1           HB1      PHE   1   6.472   3.347   8.149
    7    HD1  PHE   1           HD1      PHE   1   8.341   0.135   8.601
    8    HD2  PHE   1           HD2      PHE   1   5.232   2.226   6.500
    9    HE1  PHE   1           HE1      PHE   1   7.678  -1.974   7.483
   10    HE2  PHE   1           HE2      PHE   1   4.568   0.114   5.382
   11    HZ   PHE   1           HZ       PHE   1   5.791  -1.985   5.872
   12    H    SER   2           HN       SER   2   9.471   4.350   5.712
   13    HA   SER   2           HA       SER   2   8.363   6.944   6.591
   14    HB2  SER   2           HB2      SER   2  11.115   6.232   6.302
   15    HB3  SER   2           HB1      SER   2  10.708   7.394   5.044
   16    HG   SER   2           HG       SER   2  11.016   7.769   7.695
   17    H    DAL   3           HN       DAL   3   6.717   7.183   5.179
   18    HA   DAL   3           HA       DAL   3   7.244   7.822   2.474
   19    HB1  DAL   3           HB1      DAL   3   4.489   7.010   3.219
   20    HB2  DAL   3           HB2      DAL   3   5.055   8.454   2.384
   21    H    LEU   4           HN       LEU   4   4.905   5.334   3.437
   22    HA   LEU   4           HA       LEU   4   5.765   3.722   1.143
   23    HB2  LEU   4           HB2      LEU   4   6.098   2.985   3.973
   24    HB3  LEU   4           HB1      LEU   4   5.347   1.746   2.965
   25    HG   LEU   4           HG       LEU   4   7.816   3.184   2.018
   26   HD11  LEU   4          HD11      LEU   4   8.621   2.368   4.078
   27   HD12  LEU   4          HD12      LEU   4   9.003   1.068   2.949
   28   HD13  LEU   4          HD13      LEU   4   7.601   0.931   4.010
   29   HD21  LEU   4          HD21      LEU   4   6.514   1.788   0.439
   30   HD22  LEU   4          HD22      LEU   4   6.664   0.416   1.536
   31   HD23  LEU   4          HD23      LEU   4   8.098   1.081   0.755
   32    H    ALA   5           HN       ALA   5   3.542   3.253   3.907
   33    HA   ALA   5           HA       ALA   5   1.316   3.261   2.000
   34    HB1  ALA   5           HB1      ALA   5   2.401   0.932   3.429
   35    HB2  ALA   5           HB2      ALA   5   1.393   1.004   1.983
   36    HB3  ALA   5           HB3      ALA   5   0.656   1.136   3.580
   37    H    LEU   6           HN       LEU   6   2.611   3.729   5.148
   38    HA   LEU   6           HA       LEU   6   0.130   5.060   5.968
   39    HB2  LEU   6           HB2      LEU   6   0.295   4.029   8.237
   40    HB3  LEU   6           HB1      LEU   6  -0.101   2.865   6.972
   41    HG   LEU   6           HG       LEU   6   2.786   3.310   7.590
   42   HD11  LEU   6          HD11      LEU   6   0.794   1.935   9.391
   43   HD12  LEU   6          HD12      LEU   6   2.072   3.070   9.827
   44   HD13  LEU   6          HD13      LEU   6   2.482   1.424   9.344
   45   HD21  LEU   6          HD21      LEU   6   1.031   0.971   6.792
   46   HD22  LEU   6          HD22      LEU   6   2.743   0.802   7.180
   47   HD23  LEU   6          HD23      LEU   6   2.244   1.789   5.806
   48    H    CYS   7           HN       CYS   7   2.092   6.520   5.118
   49    HA   CYS   7           HA       CYS   7   3.422   7.518   7.557
   50    HB2  CYS   7           HB2      CYS   7   5.447   7.259   6.645
   51    HB3  CYS   7           HB1      CYS   7   4.697   6.421   5.292
   52    H    ALA   8           HN       ALA   8   2.931   8.569   4.155
   53    HA   ALA   8           HA       ALA   8   2.293  11.253   5.170
   54    HB1  ALA   8           HB1      ALA   8   2.660  12.003   2.877
   55    HB2  ALA   8           HB2      ALA   8   2.846  10.333   2.340
   56    HB3  ALA   8           HB3      ALA   8   4.038  11.049   3.425
  Start of MODEL    9
    1    H1   PHE   1           H1       PHE   1  13.132   2.824   5.653
    2    H2   PHE   1           H2       PHE   1  13.092   3.434   7.238
    3    H3   PHE   1           H3       PHE   1  12.942   4.488   5.914
    4    HA   PHE   1           HA       PHE   1  10.910   2.896   5.389
    5    HB2  PHE   1           HB2      PHE   1  11.740   2.215   8.045
    6    HB3  PHE   1           HB1      PHE   1  10.179   3.029   8.147
    7    HD1  PHE   1           HD1      PHE   1   8.492   1.422   8.348
    8    HD2  PHE   1           HD2      PHE   1  11.690   0.780   5.553
    9    HE1  PHE   1           HE1      PHE   1   7.370  -0.635   7.536
   10    HE2  PHE   1           HE2      PHE   1  10.567  -1.276   4.741
   11    HZ   PHE   1           HZ       PHE   1   8.407  -1.984   5.732
   12    H    SER   2           HN       SER   2   9.357   4.332   4.889
   13    HA   SER   2           HA       SER   2   8.563   6.475   6.594
   14    HB2  SER   2           HB2      SER   2  10.507   7.641   5.948
   15    HB3  SER   2           HB1      SER   2  10.406   7.071   4.285
   16    HG   SER   2           HG       SER   2   9.656   9.187   4.396
   17    H    DAL   3           HN       DAL   3   8.202   7.889   3.716
   18    HA   DAL   3           HA       DAL   3   6.555   7.977   2.117
   19    HB1  DAL   3           HB1      DAL   3   4.551   6.622   3.797
   20    HB2  DAL   3           HB2      DAL   3   4.507   8.218   3.051
   21    H    LEU   4           HN       LEU   4   5.271   5.096   3.718
   22    HA   LEU   4           HA       LEU   4   5.947   3.533   1.300
   23    HB2  LEU   4           HB2      LEU   4   6.083   2.903   4.169
   24    HB3  LEU   4           HB1      LEU   4   5.341   1.647   3.174
   25    HG   LEU   4           HG       LEU   4   7.296   1.716   1.654
   26   HD11  LEU   4          HD11      LEU   4   7.847   4.109   3.189
   27   HD12  LEU   4          HD12      LEU   4   8.609   3.548   1.700
   28   HD13  LEU   4          HD13      LEU   4   9.222   3.006   3.263
   29   HD21  LEU   4          HD21      LEU   4   8.891   1.239   3.943
   30   HD22  LEU   4          HD22      LEU   4   8.000   0.048   2.997
   31   HD23  LEU   4          HD23      LEU   4   7.243   0.807   4.398
   32    H    ALA   5           HN       ALA   5   3.545   3.249   3.930
   33    HA   ALA   5           HA       ALA   5   1.436   3.254   1.902
   34    HB1  ALA   5           HB1      ALA   5   0.468   1.202   3.024
   35    HB2  ALA   5           HB2      ALA   5   2.027   1.013   3.828
   36    HB3  ALA   5           HB3      ALA   5   1.926   0.932   2.069
   37    H    LEU   6           HN       LEU   6   2.584   3.782   5.098
   38    HA   LEU   6           HA       LEU   6   0.199   5.322   5.725
   39    HB2  LEU   6           HB2      LEU   6  -0.098   4.226   7.929
   40    HB3  LEU   6           HB1      LEU   6  -0.409   3.121   6.589
   41    HG   LEU   6           HG       LEU   6   2.404   3.150   7.394
   42   HD11  LEU   6          HD11      LEU   6   1.636   3.506   9.625
   43   HD12  LEU   6          HD12      LEU   6   1.874   1.764   9.483
   44   HD13  LEU   6          HD13      LEU   6   0.249   2.442   9.393
   45   HD21  LEU   6          HD21      LEU   6   1.368   1.478   5.898
   46   HD22  LEU   6          HD22      LEU   6   0.290   0.977   7.200
   47   HD23  LEU   6          HD23      LEU   6   2.027   0.706   7.340
   48    H    CYS   7           HN       CYS   7   2.178   6.757   5.268
   49    HA   CYS   7           HA       CYS   7   4.318   6.960   7.073
   50    HB2  CYS   7           HB2      CYS   7   3.169   8.559   4.933
   51    HB3  CYS   7           HB1      CYS   7   3.786   9.566   6.242
   52    H    ALA   8           HN       ALA   8   1.032   8.203   7.217
   53    HA   ALA   8           HA       ALA   8   1.592   9.720   9.647
   54    HB1  ALA   8           HB1      ALA   8  -0.115  10.221   7.635
   55    HB2  ALA   8           HB2      ALA   8  -0.396  10.785   9.282
   56    HB3  ALA   8           HB3      ALA   8  -1.196   9.324   8.702
  Start of MODEL   10
    1    H1   PHE   1           H1       PHE   1  13.391   2.465   5.716
    2    H2   PHE   1           H2       PHE   1  12.821   0.882   5.474
    3    H3   PHE   1           H3       PHE   1  12.035   1.912   6.573
    4    HA   PHE   1           HA       PHE   1  12.206   2.369   3.646
    5    HB2  PHE   1           HB2      PHE   1  10.686   0.466   4.908
    6    HB3  PHE   1           HB1      PHE   1   9.594   1.852   4.910
    7    HD1  PHE   1           HD1      PHE   1   9.378   3.164   2.657
    8    HD2  PHE   1           HD2      PHE   1  10.886  -0.845   2.977
    9    HE1  PHE   1           HE1      PHE   1   8.899   2.792   0.250
   10    HE2  PHE   1           HE2      PHE   1  10.408  -1.217   0.573
   11    HZ   PHE   1           HZ       PHE   1   9.415   0.601  -0.790
   12    H    SER   2           HN       SER   2  11.501   4.344   3.014
   13    HA   SER   2           HA       SER   2  10.631   6.195   5.143
   14    HB2  SER   2           HB2      SER   2  12.759   6.593   3.693
   15    HB3  SER   2           HB1      SER   2  11.608   7.078   2.452
   16    HG   SER   2           HG       SER   2  12.249   8.267   4.889
   17    H    DAL   3           HN       DAL   3   8.467   6.261   5.159
   18    HA   DAL   3           HA       DAL   3   6.973   7.506   3.170
   19    HB1  DAL   3           HB1      DAL   3   6.380   7.010   5.642
   20    HB2  DAL   3           HB2      DAL   3   5.746   5.483   5.027
   21    H    LEU   4           HN       LEU   4   4.758   5.420   3.198
   22    HA   LEU   4           HA       LEU   4   5.222   4.367   0.627
   23    HB2  LEU   4           HB2      LEU   4   6.689   2.732   1.267
   24    HB3  LEU   4           HB1      LEU   4   6.059   2.649   2.907
   25    HG   LEU   4           HG       LEU   4   4.099   1.423   2.146
   26   HD11  LEU   4          HD11      LEU   4   3.381   1.946   0.061
   27   HD12  LEU   4          HD12      LEU   4   4.559   0.762  -0.505
   28   HD13  LEU   4          HD13      LEU   4   4.986   2.472  -0.447
   29   HD21  LEU   4          HD21      LEU   4   5.797  -0.127   2.568
   30   HD22  LEU   4          HD22      LEU   4   6.804   0.465   1.246
   31   HD23  LEU   4          HD23      LEU   4   5.379  -0.516   0.900
   32    H    ALA   5           HN       ALA   5   3.676   3.110   3.588
   33    HA   ALA   5           HA       ALA   5   1.082   3.608   2.328
   34    HB1  ALA   5           HB1      ALA   5   1.774   1.307   1.731
   35    HB2  ALA   5           HB2      ALA   5   0.332   1.339   2.746
   36    HB3  ALA   5           HB3      ALA   5   1.896   0.924   3.447
   37    H    LEU   6           HN       LEU   6   2.991   4.147   4.833
   38    HA   LEU   6           HA       LEU   6   0.738   4.295   6.722
   39    HB2  LEU   6           HB2      LEU   6   3.533   3.321   7.352
   40    HB3  LEU   6           HB1      LEU   6   2.303   3.685   8.562
   41    HG   LEU   6           HG       LEU   6   0.862   2.049   6.987
   42   HD11  LEU   6          HD11      LEU   6   2.076   0.554   5.755
   43   HD12  LEU   6          HD12      LEU   6   3.411   0.536   6.907
   44   HD13  LEU   6          HD13      LEU   6   3.271   1.851   5.740
   45   HD21  LEU   6          HD21      LEU   6   1.081   1.649   9.335
   46   HD22  LEU   6          HD22      LEU   6   2.813   1.353   9.194
   47   HD23  LEU   6          HD23      LEU   6   1.664   0.182   8.548
   48    H    CYS   7           HN       CYS   7   1.654   6.346   5.056
   49    HA   CYS   7           HA       CYS   7   2.284   8.363   7.017
   50    HB2  CYS   7           HB2      CYS   7   4.328   9.160   5.803
   51    HB3  CYS   7           HB1      CYS   7   4.540   7.608   6.616
   52    H    ALA   8           HN       ALA   8   2.693   7.941   3.491
   53    HA   ALA   8           HA       ALA   8   1.420  10.474   2.953
   54    HB1  ALA   8           HB1      ALA   8   2.964   8.491   1.481
   55    HB2  ALA   8           HB2      ALA   8   2.785  10.220   1.184
   56    HB3  ALA   8           HB3      ALA   8   1.592   9.087   0.548
  Start of MODEL   11
    1    H1   PHE   1           H1       PHE   1  12.670   6.585  -2.262
    2    H2   PHE   1           H2       PHE   1  11.969   5.421  -3.281
    3    H3   PHE   1           H3       PHE   1  11.839   5.267  -1.594
    4    HA   PHE   1           HA       PHE   1  10.771   7.671  -2.902
    5    HB2  PHE   1           HB2      PHE   1   8.699   6.590  -3.407
    6    HB3  PHE   1           HB1      PHE   1   9.957   5.571  -4.106
    7    HD1  PHE   1           HD1      PHE   1  10.999   3.850  -2.243
    8    HD2  PHE   1           HD2      PHE   1   7.016   5.460  -2.270
    9    HE1  PHE   1           HE1      PHE   1  10.219   1.945  -0.861
   10    HE2  PHE   1           HE2      PHE   1   6.236   3.554  -0.889
   11    HZ   PHE   1           HZ       PHE   1   7.837   1.797  -0.183
   12    H    SER   2           HN       SER   2  10.127   8.952  -1.268
   13    HA   SER   2           HA       SER   2  10.191   8.186   1.439
   14    HB2  SER   2           HB2      SER   2  10.391  10.524   0.770
   15    HB3  SER   2           HB1      SER   2   8.755  10.503   0.118
   16    HG   SER   2           HG       SER   2   8.525   9.607   2.541
   17    H    DAL   3           HN       DAL   3   8.379   8.107   2.956
   18    HA   DAL   3           HA       DAL   3   5.689   7.840   2.185
   19    HB1  DAL   3           HB1      DAL   3   6.820   8.055   4.559
   20    HB2  DAL   3           HB2      DAL   3   6.757   6.293   4.514
   21    H    LEU   4           HN       LEU   4   5.207   5.262   3.584
   22    HA   LEU   4           HA       LEU   4   6.026   3.441   1.402
   23    HB2  LEU   4           HB2      LEU   4   6.023   3.099   4.336
   24    HB3  LEU   4           HB1      LEU   4   5.402   1.730   3.407
   25    HG   LEU   4           HG       LEU   4   7.433   1.605   2.112
   26   HD11  LEU   4          HD11      LEU   4   9.306   3.293   3.019
   27   HD12  LEU   4          HD12      LEU   4   7.887   4.293   3.329
   28   HD13  LEU   4          HD13      LEU   4   8.229   3.730   1.692
   29   HD21  LEU   4          HD21      LEU   4   7.592   1.716   5.084
   30   HD22  LEU   4          HD22      LEU   4   9.125   1.648   4.214
   31   HD23  LEU   4          HD23      LEU   4   7.926   0.373   3.990
   32    H    ALA   5           HN       ALA   5   3.542   3.353   3.968
   33    HA   ALA   5           HA       ALA   5   1.491   3.211   1.892
   34    HB1  ALA   5           HB1      ALA   5   1.678   0.938   2.086
   35    HB2  ALA   5           HB2      ALA   5   0.575   1.237   3.429
   36    HB3  ALA   5           HB3      ALA   5   2.299   1.021   3.734
   37    H    LEU   6           HN       LEU   6   2.488   3.719   5.182
   38    HA   LEU   6           HA       LEU   6   0.155   5.405   5.632
   39    HB2  LEU   6           HB2      LEU   6  -0.229   4.296   7.881
   40    HB3  LEU   6           HB1      LEU   6  -0.730   3.354   6.477
   41    HG   LEU   6           HG       LEU   6   2.008   3.050   7.725
   42   HD11  LEU   6          HD11      LEU   6   1.216   1.319   9.118
   43   HD12  LEU   6          HD12      LEU   6  -0.314   1.197   8.248
   44   HD13  LEU   6          HD13      LEU   6  -0.002   2.582   9.296
   45   HD21  LEU   6          HD21      LEU   6   2.165   1.929   5.731
   46   HD22  LEU   6          HD22      LEU   6   0.419   1.730   5.585
   47   HD23  LEU   6          HD23      LEU   6   1.344   0.659   6.636
   48    H    CYS   7           HN       CYS   7   2.188   6.786   5.372
   49    HA   CYS   7           HA       CYS   7   3.454   7.126   8.026
   50    HB2  CYS   7           HB2      CYS   7   5.376   8.140   6.617
   51    HB3  CYS   7           HB1      CYS   7   5.226   6.384   6.676
   52    H    ALA   8           HN       ALA   8   3.378   8.996   4.994
   53    HA   ALA   8           HA       ALA   8   3.162  11.494   6.334
   54    HB1  ALA   8           HB1      ALA   8   2.869  12.441   4.119
   55    HB2  ALA   8           HB2      ALA   8   2.484  10.854   3.454
   56    HB3  ALA   8           HB3      ALA   8   4.111  11.190   4.046
  Start of MODEL   12
    1    H1   PHE   1           H1       PHE   1  14.174   4.648   6.716
    2    H2   PHE   1           H2       PHE   1  13.763   6.267   7.026
    3    H3   PHE   1           H3       PHE   1  15.102   5.900   6.047
    4    HA   PHE   1           HA       PHE   1  13.442   6.520   4.552
    5    HB2  PHE   1           HB2      PHE   1  13.392   4.645   3.203
    6    HB3  PHE   1           HB1      PHE   1  14.631   4.144   4.353
    7    HD1  PHE   1           HD1      PHE   1  11.358   3.453   3.007
    8    HD2  PHE   1           HD2      PHE   1  13.924   2.755   6.379
    9    HE1  PHE   1           HE1      PHE   1   9.949   1.527   3.679
   10    HE2  PHE   1           HE2      PHE   1  12.517   0.827   7.051
   11    HZ   PHE   1           HZ       PHE   1  10.528   0.212   5.701
   12    H    SER   2           HN       SER   2  11.332   6.995   4.226
   13    HA   SER   2           HA       SER   2   9.266   5.509   5.678
   14    HB2  SER   2           HB2      SER   2  10.080   8.304   6.222
   15    HB3  SER   2           HB1      SER   2   8.346   8.017   6.090
   16    HG   SER   2           HG       SER   2   9.256   6.036   7.502
   17    H    DAL   3           HN       DAL   3   7.040   6.691   5.073
   18    HA   DAL   3           HA       DAL   3   6.972   7.825   2.424
   19    HB1  DAL   3           HB1      DAL   3   4.508   6.720   3.673
   20    HB2  DAL   3           HB2      DAL   3   4.760   8.256   2.844
   21    H    LEU   4           HN       LEU   4   5.216   4.991   3.674
   22    HA   LEU   4           HA       LEU   4   5.820   3.612   1.127
   23    HB2  LEU   4           HB2      LEU   4   5.297   1.529   2.696
   24    HB3  LEU   4           HB1      LEU   4   6.915   2.213   2.574
   25    HG   LEU   4           HG       LEU   4   5.011   3.320   4.614
   26   HD11  LEU   4          HD11      LEU   4   4.943   0.859   4.894
   27   HD12  LEU   4          HD12      LEU   4   5.789   1.636   6.232
   28   HD13  LEU   4          HD13      LEU   4   6.706   0.827   4.961
   29   HD21  LEU   4          HD21      LEU   4   7.049   4.524   4.470
   30   HD22  LEU   4          HD22      LEU   4   8.001   3.054   4.271
   31   HD23  LEU   4          HD23      LEU   4   7.289   3.437   5.836
   32    H    ALA   5           HN       ALA   5   3.554   3.071   3.812
   33    HA   ALA   5           HA       ALA   5   1.331   3.455   1.949
   34    HB1  ALA   5           HB1      ALA   5   2.162   0.896   3.206
   35    HB2  ALA   5           HB2      ALA   5   1.372   1.191   1.658
   36    HB3  ALA   5           HB3      ALA   5   0.434   1.243   3.150
   37    H    LEU   6           HN       LEU   6   2.749   3.887   4.936
   38    HA   LEU   6           HA       LEU   6   0.289   5.023   6.022
   39    HB2  LEU   6           HB2      LEU   6   1.650   2.620   7.107
   40    HB3  LEU   6           HB1      LEU   6   1.144   3.837   8.279
   41    HG   LEU   6           HG       LEU   6  -0.822   3.091   6.168
   42   HD11  LEU   6          HD11      LEU   6  -0.331   0.875   6.662
   43   HD12  LEU   6          HD12      LEU   6  -1.514   1.231   7.922
   44   HD13  LEU   6          HD13      LEU   6   0.208   1.253   8.298
   45   HD21  LEU   6          HD21      LEU   6  -0.905   4.717   8.325
   46   HD22  LEU   6          HD22      LEU   6  -1.445   3.215   9.075
   47   HD23  LEU   6          HD23      LEU   6  -2.331   3.885   7.707
   48    H    CYS   7           HN       CYS   7   1.803   6.858   5.356
   49    HA   CYS   7           HA       CYS   7   4.078   7.308   7.098
   50    HB2  CYS   7           HB2      CYS   7   3.056   8.428   4.627
   51    HB3  CYS   7           HB1      CYS   7   3.489   9.700   5.770
   52    H    ALA   8           HN       ALA   8   0.899   7.428   7.669
   53    HA   ALA   8           HA       ALA   8   0.478   9.988   8.815
   54    HB1  ALA   8           HB1      ALA   8  -1.433   8.642   8.300
   55    HB2  ALA   8           HB2      ALA   8  -1.382   8.804  10.055
   56    HB3  ALA   8           HB3      ALA   8  -0.838   7.310   9.292
  Start of MODEL   13
    1    H1   PHE   1           H1       PHE   1   9.385   0.885   8.405
    2    H2   PHE   1           H2       PHE   1  10.767   1.325   7.522
    3    H3   PHE   1           H3       PHE   1  10.177  -0.266   7.445
    4    HA   PHE   1           HA       PHE   1   9.594   0.944   5.444
    5    HB2  PHE   1           HB2      PHE   1   7.562  -0.052   7.381
    6    HB3  PHE   1           HB1      PHE   1   6.959   0.828   5.976
    7    HD1  PHE   1           HD1      PHE   1   5.958  -1.048   4.830
    8    HD2  PHE   1           HD2      PHE   1  10.088  -1.150   6.008
    9    HE1  PHE   1           HE1      PHE   1   6.310  -3.057   3.420
   10    HE2  PHE   1           HE2      PHE   1  10.440  -3.160   4.599
   11    HZ   PHE   1           HZ       PHE   1   8.551  -4.114   3.305
   12    H    SER   2           HN       SER   2  10.052   3.066   5.090
   13    HA   SER   2           HA       SER   2   8.453   5.083   6.542
   14    HB2  SER   2           HB2      SER   2  10.602   6.206   4.983
   15    HB3  SER   2           HB1      SER   2  10.331   6.288   6.722
   16    HG   SER   2           HG       SER   2  11.602   4.223   5.244
   17    H    DAL   3           HN       DAL   3   7.359   6.680   5.410
   18    HA   DAL   3           HA       DAL   3   7.397   7.545   2.887
   19    HB1  DAL   3           HB1      DAL   3   4.668   7.013   3.216
   20    HB2  DAL   3           HB2      DAL   3   5.525   8.481   3.684
   21    H    LEU   4           HN       LEU   4   4.985   5.022   3.463
   22    HA   LEU   4           HA       LEU   4   5.492   3.964   0.781
   23    HB2  LEU   4           HB2      LEU   4   6.103   2.553   3.297
   24    HB3  LEU   4           HB1      LEU   4   5.174   1.620   2.120
   25    HG   LEU   4           HG       LEU   4   7.595   3.173   1.242
   26   HD11  LEU   4          HD11      LEU   4   7.587   0.362   2.385
   27   HD12  LEU   4          HD12      LEU   4   8.305   1.774   3.158
   28   HD13  LEU   4          HD13      LEU   4   8.967   1.169   1.640
   29   HD21  LEU   4          HD21      LEU   4   7.413   1.905  -0.668
   30   HD22  LEU   4          HD22      LEU   4   5.728   1.820  -0.157
   31   HD23  LEU   4          HD23      LEU   4   6.827   0.489   0.204
   32    H    ALA   5           HN       ALA   5   3.613   2.935   3.638
   33    HA   ALA   5           HA       ALA   5   1.164   3.521   2.150
   34    HB1  ALA   5           HB1      ALA   5   0.280   1.269   2.707
   35    HB2  ALA   5           HB2      ALA   5   1.876   0.824   3.315
   36    HB3  ALA   5           HB3      ALA   5   1.658   1.208   1.608
   37    H    LEU   6           HN       LEU   6   2.856   4.192   4.700
   38    HA   LEU   6           HA       LEU   6   0.611   4.048   6.612
   39    HB2  LEU   6           HB2      LEU   6   3.495   3.608   6.902
   40    HB3  LEU   6           HB1      LEU   6   2.824   4.705   8.110
   41    HG   LEU   6           HG       LEU   6   2.715   2.342   8.857
   42   HD11  LEU   6          HD11      LEU   6   0.841   2.925   9.960
   43   HD12  LEU   6          HD12      LEU   6  -0.130   2.682   8.508
   44   HD13  LEU   6          HD13      LEU   6   0.621   4.248   8.816
   45   HD21  LEU   6          HD21      LEU   6   1.905   0.671   7.545
   46   HD22  LEU   6          HD22      LEU   6   2.123   1.813   6.218
   47   HD23  LEU   6          HD23      LEU   6   0.545   1.649   6.989
   48    H    CYS   7           HN       CYS   7   3.536   6.050   6.400
   49    HA   CYS   7           HA       CYS   7   2.648   8.369   7.479
   50    HB2  CYS   7           HB2      CYS   7   4.097   9.126   5.145
   51    HB3  CYS   7           HB1      CYS   7   4.683   9.016   6.802
   52    H    ALA   8           HN       ALA   8   2.111   7.300   4.140
   53    HA   ALA   8           HA       ALA   8   0.660   9.665   3.392
   54    HB1  ALA   8           HB1      ALA   8   1.546   7.188   2.117
   55    HB2  ALA   8           HB2      ALA   8   1.304   8.790   1.419
   56    HB3  ALA   8           HB3      ALA   8  -0.063   7.689   1.593
  Start of MODEL   14
    1    H1   PHE   1           H1       PHE   1  13.559   7.412  -0.056
    2    H2   PHE   1           H2       PHE   1  13.310   8.880  -0.874
    3    H3   PHE   1           H3       PHE   1  13.414   7.425  -1.745
    4    HA   PHE   1           HA       PHE   1  11.115   8.272  -1.497
    5    HB2  PHE   1           HB2      PHE   1  10.262   6.123  -1.333
    6    HB3  PHE   1           HB1      PHE   1  11.963   5.758  -1.620
    7    HD1  PHE   1           HD1      PHE   1  13.218   4.538  -0.035
    8    HD2  PHE   1           HD2      PHE   1   9.461   6.282   1.105
    9    HE1  PHE   1           HE1      PHE   1  13.329   3.356   2.143
   10    HE2  PHE   1           HE2      PHE   1   9.572   5.100   3.282
   11    HZ   PHE   1           HZ       PHE   1  11.507   3.637   3.801
   12    H    SER   2           HN       SER   2   9.602   9.124  -0.161
   13    HA   SER   2           HA       SER   2  10.172   9.078   2.742
   14    HB2  SER   2           HB2      SER   2   8.606  11.308   2.335
   15    HB3  SER   2           HB1      SER   2  10.358  11.313   2.517
   16    HG   SER   2           HG       SER   2   9.360  12.315   0.550
   17    H    DAL   3           HN       DAL   3   8.834   7.183   2.906
   18    HA   DAL   3           HA       DAL   3   5.951   7.717   2.536
   19    HB1  DAL   3           HB1      DAL   3   6.716   7.938   4.933
   20    HB2  DAL   3           HB2      DAL   3   7.132   6.225   4.885
   21    H    LEU   4           HN       LEU   4   4.805   5.425   3.118
   22    HA   LEU   4           HA       LEU   4   5.763   3.641   1.042
   23    HB2  LEU   4           HB2      LEU   4   6.130   3.040   3.903
   24    HB3  LEU   4           HB1      LEU   4   5.390   1.748   2.956
   25    HG   LEU   4           HG       LEU   4   7.963   3.175   2.230
   26   HD11  LEU   4          HD11      LEU   4   7.764   1.465   4.267
   27   HD12  LEU   4          HD12      LEU   4   9.142   1.422   3.167
   28   HD13  LEU   4          HD13      LEU   4   7.813   0.281   2.960
   29   HD21  LEU   4          HD21      LEU   4   7.705   0.703   0.903
   30   HD22  LEU   4          HD22      LEU   4   7.572   2.307   0.184
   31   HD23  LEU   4          HD23      LEU   4   6.127   1.477   0.759
   32    H    ALA   5           HN       ALA   5   3.586   3.299   3.860
   33    HA   ALA   5           HA       ALA   5   1.332   3.217   1.992
   34    HB1  ALA   5           HB1      ALA   5   0.561   1.104   2.737
   35    HB2  ALA   5           HB2      ALA   5   1.734   1.060   4.055
   36    HB3  ALA   5           HB3      ALA   5   2.277   0.892   2.385
   37    H    LEU   6           HN       LEU   6   2.633   3.678   5.177
   38    HA   LEU   6           HA       LEU   6   0.171   5.077   5.939
   39    HB2  LEU   6           HB2      LEU   6   0.718   2.527   6.897
   40    HB3  LEU   6           HB1      LEU   6   1.282   3.584   8.188
   41    HG   LEU   6           HG       LEU   6  -1.436   3.842   6.878
   42   HD11  LEU   6          HD11      LEU   6  -0.450   2.174   9.149
   43   HD12  LEU   6          HD12      LEU   6  -1.751   1.854   8.002
   44   HD13  LEU   6          HD13      LEU   6  -2.014   2.968   9.342
   45   HD21  LEU   6          HD21      LEU   6   0.052   5.598   8.473
   46   HD22  LEU   6          HD22      LEU   6  -1.084   4.846   9.592
   47   HD23  LEU   6          HD23      LEU   6  -1.682   5.686   8.162
   48    H    CYS   7           HN       CYS   7   1.847   6.771   5.314
   49    HA   CYS   7           HA       CYS   7   3.013   7.817   7.750
   50    HB2  CYS   7           HB2      CYS   7   5.257   8.146   6.519
   51    HB3  CYS   7           HB1      CYS   7   4.913   6.548   7.181
   52    H    ALA   8           HN       ALA   8   3.559   8.277   4.253
   53    HA   ALA   8           HA       ALA   8   3.572  11.082   4.334
   54    HB1  ALA   8           HB1      ALA   8   4.421   9.694   2.445
   55    HB2  ALA   8           HB2      ALA   8   3.344  10.988   1.921
   56    HB3  ALA   8           HB3      ALA   8   2.753   9.329   2.007
  Start of MODEL   15
    1    H1   PHE   1           H1       PHE   1  14.366   4.718   4.920
    2    H2   PHE   1           H2       PHE   1  13.699   5.014   3.385
    3    H3   PHE   1           H3       PHE   1  13.786   3.426   3.986
    4    HA   PHE   1           HA       PHE   1  11.610   3.862   4.424
    5    HB2  PHE   1           HB2      PHE   1  13.132   3.582   6.558
    6    HB3  PHE   1           HB1      PHE   1  12.678   5.260   6.855
    7    HD1  PHE   1           HD1      PHE   1  10.200   5.866   6.899
    8    HD2  PHE   1           HD2      PHE   1  11.619   1.813   7.001
    9    HE1  PHE   1           HE1      PHE   1   8.001   5.119   7.770
   10    HE2  PHE   1           HE2      PHE   1   9.420   1.065   7.871
   11    HZ   PHE   1           HZ       PHE   1   7.611   2.718   8.256
   12    H    SER   2           HN       SER   2  10.629   5.318   3.084
   13    HA   SER   2           HA       SER   2  10.272   8.021   4.126
   14    HB2  SER   2           HB2      SER   2  10.711   8.963   1.807
   15    HB3  SER   2           HB1      SER   2  12.135   8.441   2.702
   16    HG   SER   2           HG       SER   2  12.178   7.627   0.589
   17    H    DAL   3           HN       DAL   3   8.111   7.511   4.464
   18    HA   DAL   3           HA       DAL   3   6.299   8.013   2.416
   19    HB1  DAL   3           HB1      DAL   3   5.998   7.957   5.007
   20    HB2  DAL   3           HB2      DAL   3   5.544   6.277   4.749
   21    H    LEU   4           HN       LEU   4   5.101   5.161   3.700
   22    HA   LEU   4           HA       LEU   4   5.817   3.690   1.240
   23    HB2  LEU   4           HB2      LEU   4   6.012   2.862   4.066
   24    HB3  LEU   4           HB1      LEU   4   5.291   1.675   2.977
   25    HG   LEU   4           HG       LEU   4   7.267   2.062   1.428
   26   HD11  LEU   4          HD11      LEU   4   8.056   3.729   3.802
   27   HD12  LEU   4          HD12      LEU   4   8.223   4.091   2.085
   28   HD13  LEU   4          HD13      LEU   4   9.302   2.925   2.848
   29   HD21  LEU   4          HD21      LEU   4   8.374   0.324   2.436
   30   HD22  LEU   4          HD22      LEU   4   6.946   0.311   3.470
   31   HD23  LEU   4          HD23      LEU   4   8.415   1.126   4.006
   32    H    ALA   5           HN       ALA   5   3.503   3.215   3.922
   33    HA   ALA   5           HA       ALA   5   1.326   3.389   1.973
   34    HB1  ALA   5           HB1      ALA   5   2.115   1.003   2.174
   35    HB2  ALA   5           HB2      ALA   5   0.419   1.261   2.585
   36    HB3  ALA   5           HB3      ALA   5   1.616   1.055   3.865
   37    H    LEU   6           HN       LEU   6   2.610   3.693   5.130
   38    HA   LEU   6           HA       LEU   6   0.144   5.017   6.007
   39    HB2  LEU   6           HB2      LEU   6   1.666   2.994   7.669
   40    HB3  LEU   6           HB1      LEU   6   0.303   3.963   8.227
   41    HG   LEU   6           HG       LEU   6   0.142   2.091   5.852
   42   HD11  LEU   6          HD11      LEU   6  -0.927   0.487   7.330
   43   HD12  LEU   6          HD12      LEU   6  -0.804   1.602   8.691
   44   HD13  LEU   6          HD13      LEU   6   0.654   0.891   7.999
   45   HD21  LEU   6          HD21      LEU   6  -2.344   2.308   6.513
   46   HD22  LEU   6          HD22      LEU   6  -1.597   3.706   5.742
   47   HD23  LEU   6          HD23      LEU   6  -1.835   3.686   7.489
   48    H    CYS   7           HN       CYS   7   2.176   6.434   5.066
   49    HA   CYS   7           HA       CYS   7   4.358   7.107   6.576
   50    HB2  CYS   7           HB2      CYS   7   2.529   9.077   5.184
   51    HB3  CYS   7           HB1      CYS   7   4.231   9.323   5.579
   52    H    ALA   8           HN       ALA   8   1.112   7.324   7.523
   53    HA   ALA   8           HA       ALA   8   1.406   9.513   9.379
   54    HB1  ALA   8           HB1      ALA   8  -0.823   8.270  10.234
   55    HB2  ALA   8           HB2      ALA   8  -0.737   7.612   8.600
   56    HB3  ALA   8           HB3      ALA   8  -0.810   9.357   8.844