*HEADER    ANTIBIOTIC                              09-MAR-19   6QYU              
*TITLE     SOLUTION NMR OF SYNTHETIC ANALOGUES OF NISIN AND MUTACIN RING A AND   
*TITLE    2 RING B - MUTACIN I RING A                                            
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: PHE-DHA-DAL-LEU-DHA-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 6QYU    0                                                
# Restraints file 1: dihe.tbl

!phi
!calc
assign (resid    2 and name C    ) (resid    3 and name N    )
       (resid    3 and name CA   ) (resid    3 and name C    )    1.0  -95.7    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  -95.7    80.0 2
assign (resid    7 and name C    ) (resid    8 and name N    )
       (resid    8 and name CA   ) (resid    8 and name C    )    1.0  -86.3    60.0 2
# Restraints file 2: noe_nointra.tbl
set echo=false end

set wrnlev=0 end
!Interresidue
!i-i+1
assign (resid 4 and name HD2#)(resid 5 and name HN  ) 4.5 0.9 0.9
assign (resid 5 and name HN  )(resid 4 and name HB1 ) 3.7 0.7 0.7
assign (resid 6 and name HD2#)(resid 7 and name HN  ) 4.5 0.9 0.9
assign (resid 4 and name HN  )(resid 3 and name HB2 ) 3.4 0.7 0.7
assign (resid 3 and name HB1 )(resid 4 and name HN  ) 3.3 0.7 0.7
assign (resid 8 and name HN  )(resid 7 and name HB2 ) 3.4 0.7 0.7
assign (resid 8 and name HN  )(resid 7 and name HB1 ) 3.7 0.7 0.7
assign (resid 6 and name HA  )(resid 7 and name HN  ) 2.8 0.6 0.6
assign (resid 4 and name HA  )(resid 5 and name HN  ) 3.0 0.6 0.6
assign (resid 6 and name HA  )(resid 5 and name HN  ) 4.5 0.9 0.9
assign (resid 8 and name HN  )(resid 7 and name HN  ) 3.6 0.7 0.7
assign (resid 6 and name HN  )(resid 7 and name HN  ) 3.4 0.7 0.7
assign (resid 3 and name HN  )(resid 4 and name HN  ) 3.5 0.7 0.7
assign (resid 4 and name HN  )(resid 5 and name HN  ) 3.2 0.6 0.6
assign (resid 6 and name HN  )(resid 5 and name HN  ) 3.2 0.6 0.6
assign (resid 5 and name HB1 )(resid 6 and name HA  ) 4.6 0.9 0.9
assign (resid 3 and name HA  )(resid 2 and name HB1 ) 4.6 0.9 0.9
assign (resid 6 and name HG  )(resid 5 and name HB1 ) 4.5 0.9 0.9
assign (resid 6 and name HB1 )(resid 5 and name HB1 ) 4.6 0.9 0.9
assign (resid 6 and name HD2#)(resid 5 and name HB1 ) 4.9 1.0 1.0
assign (resid 2 and name HB1 )(resid 3 and name HB2 ) 4.8 1.0 1.0
assign (resid 8 and name HN  )(resid 7 and name HA  ) 2.8 0.6 0.6
assign (resid 3 and name HA  )(resid 4 and name HN  ) 3.3 0.7 0.7
assign (resid 6 and name HN  )(resid 7 and name HA  ) 4.4 0.9 0.9
assign (resid 6 and name HN  )(resid 5 and name HB1 ) 2.9 0.6 0.6
assign (resid 6 and name HN  )(resid 5 and name HB2 ) 3.5 0.7 0.7
assign (resid 3 and name HN  )(resid 2 and name HB1 ) 2.9 0.6 0.6
assign (resid 3 and name HN  )(resid 2 and name HB2 ) 3.4 0.7 0.7
assign (resid 3 and name HB1 )(resid 2 and name HB1 ) 4.7 0.9 0.9
assign (resid 6 and name HB# )(resid 7 and name HN  ) 4.3 0.9 0.9
assign (resid 8 and name HB# )(resid 7 and name HA  ) 4.6 0.9 0.9
assign (resid 6 and name HB# )(resid 7 and name HB2 ) 4.4 0.9 0.9
!i-i+2
assign (resid 5 and name HN  )(resid 3 and name HB2 ) 3.8 0.8 0.8
assign (resid 3 and name HB1 )(resid 5 and name HN  ) 3.7 0.7 0.7
assign (resid 3 and name HA  )(resid 5 and name HN  ) 3.9 0.8 0.8
assign (resid 6 and name HN  )(resid 4 and name HA  ) 4.1 0.8 0.8
assign (resid 7 and name HN  )(resid 5 and name HN  ) 3.8 0.8 0.8
!i-i+5
assign (resid 3 and name HB1 )(resid 7 and name HN  ) 3.5 0.7 0.7
assign (resid 3 and name HA  )(resid 7 and name HB1 ) 3.0 0.6 0.6
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   7.726   0.010   7.877
    2    H2   PHE   1           H2       PHE   1   9.024  -0.813   7.153
    3    H3   PHE   1           H3       PHE   1   7.916   0.044   6.191
    4    HA   PHE   1           HA       PHE   1  10.239   0.979   7.591
    5    HB2  PHE   1           HB2      PHE   1   8.424   2.080   5.428
    6    HB3  PHE   1           HB1      PHE   1   9.923   2.848   5.950
    7    HD1  PHE   1           HD1      PHE   1   8.439   0.084   4.074
    8    HD2  PHE   1           HD2      PHE   1  12.104   1.717   5.603
    9    HE1  PHE   1           HE1      PHE   1   9.730  -1.412   2.575
   10    HE2  PHE   1           HE2      PHE   1  13.397   0.222   4.105
   11    HZ   PHE   1           HZ       PHE   1  12.210  -1.343   2.592
   12    H    DHA   2           HN       DHA   2   8.495   3.729   6.794
   13    HB1  DHA   2           HB1      DHA   2   8.851   4.285  10.273
   14    HB2  DHA   2           HB2      DHA   2   7.465   5.497  10.316
   15    H    DAL   3           HN       DAL   3   7.477   6.874   8.143
   16    HA   DAL   3           HA       DAL   3   5.665   8.146   7.551
   17    HB1  DAL   3           HB1      DAL   3   4.479   6.045   8.675
   18    HB2  DAL   3           HB2      DAL   3   3.957   5.787   7.023
   19    H    LEU   4           HN       LEU   4   6.988   5.577   5.727
   20    HA   LEU   4           HA       LEU   4   6.406   7.067   3.269
   21    HB2  LEU   4           HB2      LEU   4   8.129   5.239   2.410
   22    HB3  LEU   4           HB1      LEU   4   8.652   6.690   3.259
   23    HG   LEU   4           HG       LEU   4   7.997   4.172   4.770
   24   HD11  LEU   4          HD11      LEU   4   9.766   3.165   3.784
   25   HD12  LEU   4          HD12      LEU   4  10.780   4.354   4.603
   26   HD13  LEU   4          HD13      LEU   4  10.231   4.650   2.954
   27   HD21  LEU   4          HD21      LEU   4   8.694   6.796   5.485
   28   HD22  LEU   4          HD22      LEU   4  10.173   5.862   5.708
   29   HD23  LEU   4          HD23      LEU   4   8.695   5.387   6.544
   30    H    DHA   5           HN       DHA   5   5.217   4.201   4.849
   31    HB1  DHA   5           HB1      DHA   5   5.156   2.745   1.591
   32    HB2  DHA   5           HB2      DHA   5   3.596   1.840   1.939
   33    H    LEU   6           HN       LEU   6   2.193   4.508   3.284
   34    HA   LEU   6           HA       LEU   6   0.125   3.255   4.098
   35    HB2  LEU   6           HB2      LEU   6   0.139   2.894   6.564
   36    HB3  LEU   6           HB1      LEU   6   1.259   1.852   5.698
   37    HG   LEU   6           HG       LEU   6   2.769   4.130   6.260
   38   HD11  LEU   6          HD11      LEU   6   1.136   3.419   8.705
   39   HD12  LEU   6          HD12      LEU   6   0.897   4.874   7.736
   40   HD13  LEU   6          HD13      LEU   6   2.412   4.634   8.608
   41   HD21  LEU   6          HD21      LEU   6   3.254   2.360   8.396
   42   HD22  LEU   6          HD22      LEU   6   4.120   2.434   6.866
   43   HD23  LEU   6          HD23      LEU   6   2.753   1.339   7.052
   44    H    CYS   7           HN       CYS   7   2.236   5.466   5.766
   45    HA   CYS   7           HA       CYS   7   0.635   7.200   7.062
   46    HB2  CYS   7           HB2      CYS   7   3.165   7.280   5.614
   47    HB3  CYS   7           HB1      CYS   7   2.446   8.872   5.867
   48    H    ALA   8           HN       ALA   8   0.482   6.499   3.766
   49    HA   ALA   8           HA       ALA   8  -0.103   8.547   2.235
   50    HB1  ALA   8           HB1      ALA   8  -0.760   6.512   1.341
   51    HB2  ALA   8           HB2      ALA   8  -2.318   7.288   1.625
   52    HB3  ALA   8           HB3      ALA   8  -1.714   6.082   2.761
  Start of MODEL    2
    1    H1   PHE   1           H1       PHE   1  10.271   5.041   4.635
    2    H2   PHE   1           H2       PHE   1  11.243   3.786   4.029
    3    H3   PHE   1           H3       PHE   1  11.896   4.923   5.110
    4    HA   PHE   1           HA       PHE   1  10.050   2.693   5.641
    5    HB2  PHE   1           HB2      PHE   1  12.654   3.746   6.729
    6    HB3  PHE   1           HB1      PHE   1  11.655   2.657   7.694
    7    HD1  PHE   1           HD1      PHE   1  12.180   0.399   7.533
    8    HD2  PHE   1           HD2      PHE   1  12.793   2.936   4.119
    9    HE1  PHE   1           HE1      PHE   1  13.050  -1.537   6.250
   10    HE2  PHE   1           HE2      PHE   1  13.662   0.998   2.838
   11    HZ   PHE   1           HZ       PHE   1  13.791  -1.237   3.903
   12    H    DHA   2           HN       DHA   2   8.346   2.921   7.102
   13    HB1  DHA   2           HB1      DHA   2   8.813   4.185  10.123
   14    HB2  DHA   2           HB2      DHA   2   7.271   5.192  10.194
   15    H    DAL   3           HN       DAL   3   7.366   6.938   8.276
   16    HA   DAL   3           HA       DAL   3   5.629   8.175   7.506
   17    HB1  DAL   3           HB1      DAL   3   4.473   6.038   8.632
   18    HB2  DAL   3           HB2      DAL   3   3.934   5.816   6.981
   19    H    LEU   4           HN       LEU   4   6.988   5.591   5.760
   20    HA   LEU   4           HA       LEU   4   6.489   7.023   3.257
   21    HB2  LEU   4           HB2      LEU   4   8.753   5.916   4.286
   22    HB3  LEU   4           HB1      LEU   4   8.215   4.643   3.191
   23    HG   LEU   4           HG       LEU   4   8.447   7.556   2.389
   24   HD11  LEU   4          HD11      LEU   4  10.347   5.293   1.723
   25   HD12  LEU   4          HD12      LEU   4  10.646   6.457   3.013
   26   HD13  LEU   4          HD13      LEU   4  10.542   7.002   1.339
   27   HD21  LEU   4          HD21      LEU   4   8.526   6.304   0.088
   28   HD22  LEU   4          HD22      LEU   4   6.968   6.518   0.887
   29   HD23  LEU   4          HD23      LEU   4   7.805   4.968   0.987
   30    H    DHA   5           HN       DHA   5   5.177   4.190   4.848
   31    HB1  DHA   5           HB1      DHA   5   5.163   2.781   1.549
   32    HB2  DHA   5           HB2      DHA   5   3.601   1.871   1.870
   33    H    LEU   6           HN       LEU   6   2.230   4.565   3.329
   34    HA   LEU   6           HA       LEU   6   0.152   3.255   4.099
   35    HB2  LEU   6           HB2      LEU   6   0.190   2.936   6.591
   36    HB3  LEU   6           HB1      LEU   6   1.256   1.861   5.695
   37    HG   LEU   6           HG       LEU   6   2.833   4.113   6.214
   38   HD11  LEU   6          HD11      LEU   6   2.536   4.739   8.471
   39   HD12  LEU   6          HD12      LEU   6   1.457   3.381   8.790
   40   HD13  LEU   6          HD13      LEU   6   0.907   4.730   7.795
   41   HD21  LEU   6          HD21      LEU   6   2.787   1.310   6.986
   42   HD22  LEU   6          HD22      LEU   6   3.379   2.313   8.303
   43   HD23  LEU   6          HD23      LEU   6   4.169   2.373   6.732
   44    H    CYS   7           HN       CYS   7   2.206   5.471   5.839
   45    HA   CYS   7           HA       CYS   7   0.617   7.197   7.120
   46    HB2  CYS   7           HB2      CYS   7   3.114   7.340   5.610
   47    HB3  CYS   7           HB1      CYS   7   2.364   8.908   5.914
   48    H    ALA   8           HN       ALA   8   0.730   6.731   3.696
   49    HA   ALA   8           HA       ALA   8  -1.490   8.609   3.371
   50    HB1  ALA   8           HB1      ALA   8  -0.463   9.811   1.573
   51    HB2  ALA   8           HB2      ALA   8   0.935   8.736   1.576
   52    HB3  ALA   8           HB3      ALA   8   0.666   9.838   2.927
  Start of MODEL    3
    1    H1   PHE   1           H1       PHE   1   8.507   2.821   5.630
    2    H2   PHE   1           H2       PHE   1   9.434   1.408   5.455
    3    H3   PHE   1           H3       PHE   1   9.758   2.765   4.485
    4    HA   PHE   1           HA       PHE   1  10.792   2.119   7.029
    5    HB2  PHE   1           HB2      PHE   1  12.012   2.992   5.016
    6    HB3  PHE   1           HB1      PHE   1  11.224   4.550   5.270
    7    HD1  PHE   1           HD1      PHE   1  12.095   6.106   6.815
    8    HD2  PHE   1           HD2      PHE   1  13.390   2.013   6.953
    9    HE1  PHE   1           HE1      PHE   1  13.819   6.708   8.493
   10    HE2  PHE   1           HE2      PHE   1  15.114   2.614   8.631
   11    HZ   PHE   1           HZ       PHE   1  15.330   4.962   9.401
   12    H    DHA   2           HN       DHA   2   7.952   2.859   7.331
   13    HB1  DHA   2           HB1      DHA   2   8.713   4.333  10.318
   14    HB2  DHA   2           HB2      DHA   2   7.250   5.453  10.324
   15    H    DAL   3           HN       DAL   3   7.387   6.957   8.194
   16    HA   DAL   3           HA       DAL   3   5.608   8.193   7.471
   17    HB1  DAL   3           HB1      DAL   3   4.441   6.058   8.602
   18    HB2  DAL   3           HB2      DAL   3   3.906   5.850   6.949
   19    H    LEU   4           HN       LEU   4   7.003   5.594   5.776
   20    HA   LEU   4           HA       LEU   4   6.549   6.995   3.251
   21    HB2  LEU   4           HB2      LEU   4   8.837   6.264   4.031
   22    HB3  LEU   4           HB1      LEU   4   8.323   4.604   3.728
   23    HG   LEU   4           HG       LEU   4   7.584   6.038   1.422
   24   HD11  LEU   4          HD11      LEU   4   9.458   7.299   0.755
   25   HD12  LEU   4          HD12      LEU   4  10.493   6.586   1.993
   26   HD13  LEU   4          HD13      LEU   4   9.252   7.754   2.446
   27   HD21  LEU   4          HD21      LEU   4   9.924   4.206   2.033
   28   HD22  LEU   4          HD22      LEU   4   9.439   4.669   0.402
   29   HD23  LEU   4          HD23      LEU   4   8.341   3.733   1.416
   30    H    DHA   5           HN       DHA   5   5.173   4.193   4.843
   31    HB1  DHA   5           HB1      DHA   5   5.147   2.822   1.521
   32    HB2  DHA   5           HB2      DHA   5   3.584   1.913   1.839
   33    H    LEU   6           HN       LEU   6   2.233   4.584   3.338
   34    HA   LEU   6           HA       LEU   6   0.157   3.257   4.106
   35    HB2  LEU   6           HB2      LEU   6   0.204   2.926   6.593
   36    HB3  LEU   6           HB1      LEU   6   1.273   1.861   5.690
   37    HG   LEU   6           HG       LEU   6   2.833   4.125   6.217
   38   HD11  LEU   6          HD11      LEU   6   1.136   3.408   8.616
   39   HD12  LEU   6          HD12      LEU   6   1.193   4.967   7.794
   40   HD13  LEU   6          HD13      LEU   6   2.598   4.391   8.691
   41   HD21  LEU   6          HD21      LEU   6   3.422   2.316   8.280
   42   HD22  LEU   6          HD22      LEU   6   4.187   2.388   6.697
   43   HD23  LEU   6          HD23      LEU   6   2.817   1.312   6.967
   44    H    CYS   7           HN       CYS   7   2.206   5.485   5.839
   45    HA   CYS   7           HA       CYS   7   0.627   7.179   7.154
   46    HB2  CYS   7           HB2      CYS   7   3.082   7.371   5.587
   47    HB3  CYS   7           HB1      CYS   7   2.308   8.927   5.897
   48    H    ALA   8           HN       ALA   8   1.146   7.257   3.665
   49    HA   ALA   8           HA       ALA   8  -1.441   8.580   3.316
   50    HB1  ALA   8           HB1      ALA   8  -0.608  10.405   2.066
   51    HB2  ALA   8           HB2      ALA   8   0.999   9.689   1.937
   52    HB3  ALA   8           HB3      ALA   8   0.435  10.321   3.485
  Start of MODEL    4
    1    H1   PHE   1           H1       PHE   1  11.952   2.313   5.920
    2    H2   PHE   1           H2       PHE   1  11.528   3.290   7.243
    3    H3   PHE   1           H3       PHE   1  10.844   3.581   5.717
    4    HA   PHE   1           HA       PHE   1   9.496   1.710   5.798
    5    HB2  PHE   1           HB2      PHE   1   9.818  -0.031   7.561
    6    HB3  PHE   1           HB1      PHE   1  11.212   0.117   6.489
    7    HD1  PHE   1           HD1      PHE   1  13.115   1.716   7.244
    8    HD2  PHE   1           HD2      PHE   1  10.097   0.178   9.886
    9    HE1  PHE   1           HE1      PHE   1  14.566   2.215   9.192
   10    HE2  PHE   1           HE2      PHE   1  11.549   0.678  11.834
   11    HZ   PHE   1           HZ       PHE   1  13.783   1.697  11.487
   12    H    DHA   2           HN       DHA   2   8.921   4.275   6.611
   13    HB1  DHA   2           HB1      DHA   2   8.773   4.145  10.159
   14    HB2  DHA   2           HB2      DHA   2   7.218   5.134  10.211
   15    H    DAL   3           HN       DAL   3   7.351   6.914   8.315
   16    HA   DAL   3           HA       DAL   3   5.629   8.157   7.529
   17    HB1  DAL   3           HB1      DAL   3   4.466   6.016   8.633
   18    HB2  DAL   3           HB2      DAL   3   3.939   5.804   6.975
   19    H    LEU   4           HN       LEU   4   6.974   5.573   5.753
   20    HA   LEU   4           HA       LEU   4   6.471   7.040   3.276
   21    HB2  LEU   4           HB2      LEU   4   8.790   6.414   3.936
   22    HB3  LEU   4           HB1      LEU   4   8.343   4.719   3.791
   23    HG   LEU   4           HG       LEU   4   9.533   5.848   1.785
   24   HD11  LEU   4          HD11      LEU   4   7.531   3.825   1.963
   25   HD12  LEU   4          HD12      LEU   4   8.834   3.973   0.787
   26   HD13  LEU   4          HD13      LEU   4   7.270   4.716   0.463
   27   HD21  LEU   4          HD21      LEU   4   7.920   7.843   1.875
   28   HD22  LEU   4          HD22      LEU   4   6.728   6.771   1.136
   29   HD23  LEU   4          HD23      LEU   4   8.226   7.144   0.287
   30    H    DHA   5           HN       DHA   5   5.203   4.175   4.841
   31    HB1  DHA   5           HB1      DHA   5   5.136   2.798   1.535
   32    HB2  DHA   5           HB2      DHA   5   3.575   1.891   1.869
   33    H    LEU   6           HN       LEU   6   2.203   4.543   3.314
   34    HA   LEU   6           HA       LEU   6   0.142   3.241   4.125
   35    HB2  LEU   6           HB2      LEU   6   0.198   2.904   6.604
   36    HB3  LEU   6           HB1      LEU   6   1.287   1.853   5.709
   37    HG   LEU   6           HG       LEU   6   2.819   4.130   6.227
   38   HD11  LEU   6          HD11      LEU   6   1.037   3.477   8.575
   39   HD12  LEU   6          HD12      LEU   6   1.235   5.036   7.776
   40   HD13  LEU   6          HD13      LEU   6   2.555   4.362   8.732
   41   HD21  LEU   6          HD21      LEU   6   2.824   1.331   7.010
   42   HD22  LEU   6          HD22      LEU   6   3.385   2.348   8.330
   43   HD23  LEU   6          HD23      LEU   6   4.187   2.421   6.765
   44    H    CYS   7           HN       CYS   7   2.236   5.494   5.763
   45    HA   CYS   7           HA       CYS   7   0.619   7.194   7.085
   46    HB2  CYS   7           HB2      CYS   7   3.137   7.333   5.610
   47    HB3  CYS   7           HB1      CYS   7   2.393   8.906   5.911
   48    H    ALA   8           HN       ALA   8   0.329   6.469   3.826
   49    HA   ALA   8           HA       ALA   8  -0.253   8.489   2.262
   50    HB1  ALA   8           HB1      ALA   8  -1.886   7.218   1.236
   51    HB2  ALA   8           HB2      ALA   8  -2.588   6.694   2.768
   52    HB3  ALA   8           HB3      ALA   8  -1.075   5.984   2.202
  Start of MODEL    5
    1    H1   PHE   1           H1       PHE   1  11.431   0.603   7.621
    2    H2   PHE   1           H2       PHE   1  10.282  -0.342   6.800
    3    H3   PHE   1           H3       PHE   1   9.934   0.274   8.345
    4    HA   PHE   1           HA       PHE   1  10.648   2.302   6.433
    5    HB2  PHE   1           HB2      PHE   1   8.161   0.607   6.056
    6    HB3  PHE   1           HB1      PHE   1   8.417   2.179   5.297
    7    HD1  PHE   1           HD1      PHE   1  10.796   2.422   4.085
    8    HD2  PHE   1           HD2      PHE   1   8.768  -1.287   4.848
    9    HE1  PHE   1           HE1      PHE   1  12.098   1.339   2.274
   10    HE2  PHE   1           HE2      PHE   1  10.071  -2.372   3.037
   11    HZ   PHE   1           HZ       PHE   1  11.736  -1.058   1.751
   12    H    DHA   2           HN       DHA   2   8.603   3.983   6.565
   13    HB1  DHA   2           HB1      DHA   2   8.869   4.183  10.150
   14    HB2  DHA   2           HB2      DHA   2   7.384   5.272  10.251
   15    H    DAL   3           HN       DAL   3   7.443   6.896   8.215
   16    HA   DAL   3           HA       DAL   3   5.661   8.151   7.561
   17    HB1  DAL   3           HB1      DAL   3   4.496   6.037   8.680
   18    HB2  DAL   3           HB2      DAL   3   3.973   5.776   7.030
   19    H    LEU   4           HN       LEU   4   6.968   5.574   5.746
   20    HA   LEU   4           HA       LEU   4   6.428   7.056   3.273
   21    HB2  LEU   4           HB2      LEU   4   8.540   5.197   4.207
   22    HB3  LEU   4           HB1      LEU   4   8.154   5.161   2.486
   23    HG   LEU   4           HG       LEU   4   9.962   6.820   3.156
   24   HD11  LEU   4          HD11      LEU   4   7.684   8.386   2.030
   25   HD12  LEU   4          HD12      LEU   4   8.169   6.927   1.166
   26   HD13  LEU   4          HD13      LEU   4   9.336   8.222   1.436
   27   HD21  LEU   4          HD21      LEU   4   9.469   8.650   4.492
   28   HD22  LEU   4          HD22      LEU   4   8.409   7.449   5.230
   29   HD23  LEU   4          HD23      LEU   4   7.753   8.617   4.082
   30    H    DHA   5           HN       DHA   5   5.173   4.203   4.845
   31    HB1  DHA   5           HB1      DHA   5   5.134   2.795   1.548
   32    HB2  DHA   5           HB2      DHA   5   3.581   1.878   1.889
   33    H    LEU   6           HN       LEU   6   2.173   4.511   3.289
   34    HA   LEU   6           HA       LEU   6   0.121   3.228   4.128
   35    HB2  LEU   6           HB2      LEU   6   0.182   2.857   6.591
   36    HB3  LEU   6           HB1      LEU   6   1.304   1.835   5.703
   37    HG   LEU   6           HG       LEU   6   2.781   4.142   6.239
   38   HD11  LEU   6          HD11      LEU   6   0.750   4.623   7.799
   39   HD12  LEU   6          HD12      LEU   6   2.383   4.852   8.428
   40   HD13  LEU   6          HD13      LEU   6   1.477   3.396   8.837
   41   HD21  LEU   6          HD21      LEU   6   4.176   2.466   6.809
   42   HD22  LEU   6          HD22      LEU   6   2.832   1.346   7.035
   43   HD23  LEU   6          HD23      LEU   6   3.350   2.380   8.361
   44    H    CYS   7           HN       CYS   7   2.255   5.506   5.662
   45    HA   CYS   7           HA       CYS   7   0.638   7.187   7.049
   46    HB2  CYS   7           HB2      CYS   7   3.174   7.278   5.625
   47    HB3  CYS   7           HB1      CYS   7   2.461   8.872   5.887
   48    H    ALA   8           HN       ALA   8  -0.043   6.405   3.986
   49    HA   ALA   8           HA       ALA   8  -0.489   8.748   2.571
   50    HB1  ALA   8           HB1      ALA   8  -1.765   6.047   2.634
   51    HB2  ALA   8           HB2      ALA   8  -0.834   6.816   1.348
   52    HB3  ALA   8           HB3      ALA   8  -2.495   7.323   1.661
  Start of MODEL    6
    1    H1   PHE   1           H1       PHE   1  12.561   4.254   7.828
    2    H2   PHE   1           H2       PHE   1  13.130   3.503   6.416
    3    H3   PHE   1           H3       PHE   1  12.333   2.589   7.605
    4    HA   PHE   1           HA       PHE   1  11.230   4.417   5.601
    5    HB2  PHE   1           HB2      PHE   1  10.212   1.853   6.860
    6    HB3  PHE   1           HB1      PHE   1   9.550   2.655   5.436
    7    HD1  PHE   1           HD1      PHE   1  10.434   2.233   3.288
    8    HD2  PHE   1           HD2      PHE   1  12.648   1.049   6.772
    9    HE1  PHE   1           HE1      PHE   1  12.048   1.020   1.849
   10    HE2  PHE   1           HE2      PHE   1  14.264  -0.163   5.333
   11    HZ   PHE   1           HZ       PHE   1  13.964  -0.177   2.871
   12    H    DHA   2           HN       DHA   2   8.535   3.296   6.922
   13    HB1  DHA   2           HB1      DHA   2   8.808   4.331  10.210
   14    HB2  DHA   2           HB2      DHA   2   7.193   5.216  10.210
   15    H    DAL   3           HN       DAL   3   7.312   7.033   8.335
   16    HA   DAL   3           HA       DAL   3   5.590   8.205   7.460
   17    HB1  DAL   3           HB1      DAL   3   4.489   6.034   8.608
   18    HB2  DAL   3           HB2      DAL   3   3.935   5.825   6.960
   19    H    LEU   4           HN       LEU   4   7.020   5.610   5.766
   20    HA   LEU   4           HA       LEU   4   6.539   6.997   3.242
   21    HB2  LEU   4           HB2      LEU   4   8.604   5.220   4.328
   22    HB3  LEU   4           HB1      LEU   4   8.200   4.909   2.639
   23    HG   LEU   4           HG       LEU   4  10.025   6.635   3.004
   24   HD11  LEU   4          HD11      LEU   4   8.088   6.477   1.097
   25   HD12  LEU   4          HD12      LEU   4   9.403   7.651   1.057
   26   HD13  LEU   4          HD13      LEU   4   7.824   8.116   1.689
   27   HD21  LEU   4          HD21      LEU   4   9.646   8.490   4.257
   28   HD22  LEU   4          HD22      LEU   4   8.256   7.614   4.896
   29   HD23  LEU   4          HD23      LEU   4   8.049   8.737   3.552
   30    H    DHA   5           HN       DHA   5   5.194   4.181   4.854
   31    HB1  DHA   5           HB1      DHA   5   5.174   2.777   1.557
   32    HB2  DHA   5           HB2      DHA   5   3.603   1.879   1.869
   33    H    LEU   6           HN       LEU   6   2.241   4.579   3.321
   34    HA   LEU   6           HA       LEU   6   0.149   3.279   4.067
   35    HB2  LEU   6           HB2      LEU   6   0.159   2.928   6.548
   36    HB3  LEU   6           HB1      LEU   6   1.235   1.863   5.656
   37    HG   LEU   6           HG       LEU   6   2.808   4.108   6.221
   38   HD11  LEU   6          HD11      LEU   6   2.521   4.514   8.611
   39   HD12  LEU   6          HD12      LEU   6   1.173   3.377   8.659
   40   HD13  LEU   6          HD13      LEU   6   1.025   4.883   7.753
   41   HD21  LEU   6          HD21      LEU   6   4.134   2.360   6.744
   42   HD22  LEU   6          HD22      LEU   6   2.747   1.297   6.964
   43   HD23  LEU   6          HD23      LEU   6   3.318   2.286   8.302
   44    H    CYS   7           HN       CYS   7   2.191   5.467   5.855
   45    HA   CYS   7           HA       CYS   7   0.619   7.163   7.170
   46    HB2  CYS   7           HB2      CYS   7   3.082   7.362   5.613
   47    HB3  CYS   7           HB1      CYS   7   2.312   8.916   5.948
   48    H    ALA   8           HN       ALA   8   0.571   6.684   3.764
   49    HA   ALA   8           HA       ALA   8  -1.632   8.591   3.530
   50    HB1  ALA   8           HB1      ALA   8  -0.113   8.977   1.195
   51    HB2  ALA   8           HB2      ALA   8   1.025   9.091   2.537
   52    HB3  ALA   8           HB3      ALA   8  -0.394  10.137   2.493
  Start of MODEL    7
    1    H1   PHE   1           H1       PHE   1   8.139   2.406   5.632
    2    H2   PHE   1           H2       PHE   1   8.647   0.927   6.297
    3    H3   PHE   1           H3       PHE   1   9.220   1.418   4.774
    4    HA   PHE   1           HA       PHE   1  10.653   1.715   6.947
    5    HB2  PHE   1           HB2      PHE   1  10.379   3.333   4.450
    6    HB3  PHE   1           HB1      PHE   1  11.464   3.932   5.703
    7    HD1  PHE   1           HD1      PHE   1  13.678   3.396   5.218
    8    HD2  PHE   1           HD2      PHE   1  10.601   0.499   4.442
    9    HE1  PHE   1           HE1      PHE   1  15.398   1.755   4.511
   10    HE2  PHE   1           HE2      PHE   1  12.323  -1.140   3.735
   11    HZ   PHE   1           HZ       PHE   1  14.722  -0.511   3.769
   12    H    DHA   2           HN       DHA   2   7.671   2.711   7.341
   13    HB1  DHA   2           HB1      DHA   2   8.861   4.237  10.206
   14    HB2  DHA   2           HB2      DHA   2   7.497   5.472  10.283
   15    H    DAL   3           HN       DAL   3   7.474   6.862   8.130
   16    HA   DAL   3           HA       DAL   3   5.668   8.150   7.553
   17    HB1  DAL   3           HB1      DAL   3   4.461   6.062   8.672
   18    HB2  DAL   3           HB2      DAL   3   3.940   5.809   7.021
   19    H    LEU   4           HN       LEU   4   6.965   5.569   5.736
   20    HA   LEU   4           HA       LEU   4   6.410   7.055   3.268
   21    HB2  LEU   4           HB2      LEU   4   8.709   5.889   4.277
   22    HB3  LEU   4           HB1      LEU   4   8.192   4.767   3.019
   23    HG   LEU   4           HG       LEU   4   8.382   7.757   2.590
   24   HD11  LEU   4          HD11      LEU   4  10.521   6.008   3.000
   25   HD12  LEU   4          HD12      LEU   4  10.599   7.583   2.210
   26   HD13  LEU   4          HD13      LEU   4  10.385   6.123   1.245
   27   HD21  LEU   4          HD21      LEU   4   8.576   6.797   0.163
   28   HD22  LEU   4          HD22      LEU   4   6.988   6.857   0.926
   29   HD23  LEU   4          HD23      LEU   4   7.880   5.337   0.867
   30    H    DHA   5           HN       DHA   5   5.148   4.223   4.846
   31    HB1  DHA   5           HB1      DHA   5   5.165   2.754   1.573
   32    HB2  DHA   5           HB2      DHA   5   3.616   1.831   1.910
   33    H    LEU   6           HN       LEU   6   2.205   4.523   3.304
   34    HA   LEU   6           HA       LEU   6   0.137   3.241   4.114
   35    HB2  LEU   6           HB2      LEU   6   0.182   2.921   6.596
   36    HB3  LEU   6           HB1      LEU   6   1.271   1.859   5.714
   37    HG   LEU   6           HG       LEU   6   2.818   4.127   6.220
   38   HD11  LEU   6          HD11      LEU   6   0.975   4.885   7.734
   39   HD12  LEU   6          HD12      LEU   6   2.524   4.675   8.550
   40   HD13  LEU   6          HD13      LEU   6   1.263   3.453   8.722
   41   HD21  LEU   6          HD21      LEU   6   3.336   2.367   8.356
   42   HD22  LEU   6          HD22      LEU   6   4.164   2.418   6.805
   43   HD23  LEU   6          HD23      LEU   6   2.790   1.341   7.033
   44    H    CYS   7           HN       CYS   7   2.229   5.471   5.789
   45    HA   CYS   7           HA       CYS   7   0.636   7.215   7.070
   46    HB2  CYS   7           HB2      CYS   7   3.159   7.302   5.608
   47    HB3  CYS   7           HB1      CYS   7   2.430   8.888   5.860
   48    H    ALA   8           HN       ALA   8   1.253   7.139   3.608
   49    HA   ALA   8           HA       ALA   8  -1.224   8.622   3.131
   50    HB1  ALA   8           HB1      ALA   8   1.524   9.605   2.513
   51    HB2  ALA   8           HB2      ALA   8   0.092  10.507   3.009
   52    HB3  ALA   8           HB3      ALA   8   0.242   9.932   1.348
  Start of MODEL    8
    1    H1   PHE   1           H1       PHE   1  10.534   5.085   4.821
    2    H2   PHE   1           H2       PHE   1  10.679   3.734   3.801
    3    H3   PHE   1           H3       PHE   1  11.834   4.013   5.016
    4    HA   PHE   1           HA       PHE   1   9.320   2.666   5.171
    5    HB2  PHE   1           HB2      PHE   1  11.419   1.663   5.892
    6    HB3  PHE   1           HB1      PHE   1  11.703   2.989   7.020
    7    HD1  PHE   1           HD1      PHE   1  10.462   3.166   9.104
    8    HD2  PHE   1           HD2      PHE   1   9.660  -0.006   6.320
    9    HE1  PHE   1           HE1      PHE   1   9.148   1.976  10.838
   10    HE2  PHE   1           HE2      PHE   1   8.346  -1.195   8.055
   11    HZ   PHE   1           HZ       PHE   1   8.089  -0.205  10.314
   12    H    DHA   2           HN       DHA   2   8.304   2.665   7.605
   13    HB1  DHA   2           HB1      DHA   2   8.644   4.173  10.219
   14    HB2  DHA   2           HB2      DHA   2   7.172   5.279  10.254
   15    H    DAL   3           HN       DAL   3   7.341   6.905   8.224
   16    HA   DAL   3           HA       DAL   3   5.598   8.175   7.471
   17    HB1  DAL   3           HB1      DAL   3   4.413   6.024   8.569
   18    HB2  DAL   3           HB2      DAL   3   3.871   5.864   6.913
   19    H    LEU   4           HN       LEU   4   7.001   5.597   5.772
   20    HA   LEU   4           HA       LEU   4   6.565   6.991   3.243
   21    HB2  LEU   4           HB2      LEU   4   8.754   5.736   4.374
   22    HB3  LEU   4           HB1      LEU   4   8.222   4.593   3.142
   23    HG   LEU   4           HG       LEU   4   8.726   7.547   2.672
   24   HD11  LEU   4          HD11      LEU   4  10.332   5.107   1.851
   25   HD12  LEU   4          HD12      LEU   4  10.801   6.268   3.093
   26   HD13  LEU   4          HD13      LEU   4  10.694   6.775   1.407
   27   HD21  LEU   4          HD21      LEU   4   7.750   5.269   0.966
   28   HD22  LEU   4          HD22      LEU   4   8.664   6.584   0.229
   29   HD23  LEU   4          HD23      LEU   4   7.145   6.923   1.059
   30    H    DHA   5           HN       DHA   5   5.182   4.185   4.839
   31    HB1  DHA   5           HB1      DHA   5   5.155   2.821   1.515
   32    HB2  DHA   5           HB2      DHA   5   3.590   1.912   1.829
   33    H    LEU   6           HN       LEU   6   2.256   4.602   3.362
   34    HA   LEU   6           HA       LEU   6   0.179   3.259   4.121
   35    HB2  LEU   6           HB2      LEU   6   0.241   2.968   6.625
   36    HB3  LEU   6           HB1      LEU   6   1.273   1.876   5.713
   37    HG   LEU   6           HG       LEU   6   2.880   4.118   6.196
   38   HD11  LEU   6          HD11      LEU   6   1.284   3.414   8.670
   39   HD12  LEU   6          HD12      LEU   6   1.228   4.948   7.804
   40   HD13  LEU   6          HD13      LEU   6   2.704   4.460   8.636
   41   HD21  LEU   6          HD21      LEU   6   3.473   2.298   8.256
   42   HD22  LEU   6          HD22      LEU   6   4.220   2.365   6.665
   43   HD23  LEU   6          HD23      LEU   6   2.839   1.307   6.947
   44    H    CYS   7           HN       CYS   7   2.195   5.490   5.899
   45    HA   CYS   7           HA       CYS   7   0.595   7.202   7.157
   46    HB2  CYS   7           HB2      CYS   7   3.059   7.418   5.589
   47    HB3  CYS   7           HB1      CYS   7   2.272   8.958   5.937
   48    H    ALA   8           HN       ALA   8   0.997   7.017   3.681
   49    HA   ALA   8           HA       ALA   8  -1.501   8.493   3.322
   50    HB1  ALA   8           HB1      ALA   8   1.194   9.431   2.436
   51    HB2  ALA   8           HB2      ALA   8  -0.182  10.362   3.028
   52    HB3  ALA   8           HB3      ALA   8  -0.190   9.727   1.384
  Start of MODEL    9
    1    H1   PHE   1           H1       PHE   1  12.134   1.597   7.314
    2    H2   PHE   1           H2       PHE   1  11.143   0.219   7.390
    3    H3   PHE   1           H3       PHE   1  11.087   1.380   8.631
    4    HA   PHE   1           HA       PHE   1  10.580   2.724   6.249
    5    HB2  PHE   1           HB2      PHE   1   9.078   0.117   6.591
    6    HB3  PHE   1           HB1      PHE   1   8.466   1.456   5.620
    7    HD1  PHE   1           HD1      PHE   1  11.203  -1.017   5.965
    8    HD2  PHE   1           HD2      PHE   1   9.435   2.013   3.487
    9    HE1  PHE   1           HE1      PHE   1  12.638  -1.729   4.073
   10    HE2  PHE   1           HE2      PHE   1  10.869   1.301   1.593
   11    HZ   PHE   1           HZ       PHE   1  12.471  -0.571   1.886
   12    H    DHA   2           HN       DHA   2   8.976   4.312   6.726
   13    HB1  DHA   2           HB1      DHA   2   8.778   4.263  10.270
   14    HB2  DHA   2           HB2      DHA   2   7.210   5.232  10.279
   15    H    DAL   3           HN       DAL   3   7.360   6.966   8.331
   16    HA   DAL   3           HA       DAL   3   5.632   8.178   7.521
   17    HB1  DAL   3           HB1      DAL   3   4.481   6.056   8.664
   18    HB2  DAL   3           HB2      DAL   3   3.953   5.800   7.014
   19    H    LEU   4           HN       LEU   4   6.994   5.574   5.757
   20    HA   LEU   4           HA       LEU   4   6.466   7.032   3.268
   21    HB2  LEU   4           HB2      LEU   4   8.795   6.377   3.953
   22    HB3  LEU   4           HB1      LEU   4   8.334   4.696   3.675
   23    HG   LEU   4           HG       LEU   4   7.698   6.616   1.494
   24   HD11  LEU   4          HD11      LEU   4   9.993   7.281   2.285
   25   HD12  LEU   4          HD12      LEU   4   9.963   6.657   0.637
   26   HD13  LEU   4          HD13      LEU   4  10.529   5.634   1.956
   27   HD21  LEU   4          HD21      LEU   4   9.186   4.085   1.053
   28   HD22  LEU   4          HD22      LEU   4   7.769   4.717   0.216
   29   HD23  LEU   4          HD23      LEU   4   7.586   3.912   1.774
   30    H    DHA   5           HN       DHA   5   5.158   4.216   4.844
   31    HB1  DHA   5           HB1      DHA   5   5.135   2.808   1.538
   32    HB2  DHA   5           HB2      DHA   5   3.579   1.893   1.872
   33    H    LEU   6           HN       LEU   6   2.179   4.529   3.294
   34    HA   LEU   6           HA       LEU   6   0.126   3.236   4.119
   35    HB2  LEU   6           HB2      LEU   6   0.182   2.860   6.585
   36    HB3  LEU   6           HB1      LEU   6   1.296   1.835   5.691
   37    HG   LEU   6           HG       LEU   6   2.784   4.137   6.238
   38   HD11  LEU   6          HD11      LEU   6   0.985   3.443   8.563
   39   HD12  LEU   6          HD12      LEU   6   1.178   5.010   7.778
   40   HD13  LEU   6          HD13      LEU   6   2.492   4.343   8.746
   41   HD21  LEU   6          HD21      LEU   6   4.183   2.462   6.792
   42   HD22  LEU   6          HD22      LEU   6   2.843   1.334   6.994
   43   HD23  LEU   6          HD23      LEU   6   3.353   2.345   8.340
   44    H    CYS   7           HN       CYS   7   2.242   5.502   5.695
   45    HA   CYS   7           HA       CYS   7   0.642   7.174   7.091
   46    HB2  CYS   7           HB2      CYS   7   3.148   7.299   5.614
   47    HB3  CYS   7           HB1      CYS   7   2.414   8.883   5.880
   48    H    ALA   8           HN       ALA   8   0.076   6.431   3.922
   49    HA   ALA   8           HA       ALA   8  -0.445   8.423   2.306
   50    HB1  ALA   8           HB1      ALA   8  -2.418   7.363   1.560
   51    HB2  ALA   8           HB2      ALA   8  -2.808   6.769   3.174
   52    HB3  ALA   8           HB3      ALA   8  -1.464   6.064   2.275
  Start of MODEL   10
    1    H1   PHE   1           H1       PHE   1   9.283   0.802   7.718
    2    H2   PHE   1           H2       PHE   1   9.902   0.361   6.199
    3    H3   PHE   1           H3       PHE   1   8.488   1.297   6.304
    4    HA   PHE   1           HA       PHE   1  11.247   2.121   7.008
    5    HB2  PHE   1           HB2      PHE   1   9.288   2.739   4.820
    6    HB3  PHE   1           HB1      PHE   1  10.425   3.987   5.328
    7    HD1  PHE   1           HD1      PHE   1   9.967   1.204   3.196
    8    HD2  PHE   1           HD2      PHE   1  12.936   3.171   5.598
    9    HE1  PHE   1           HE1      PHE   1  11.760   0.112   1.875
   10    HE2  PHE   1           HE2      PHE   1  14.728   2.079   4.276
   11    HZ   PHE   1           HZ       PHE   1  14.139   0.549   2.416
   12    H    DHA   2           HN       DHA   2   7.724   2.993   7.047
   13    HB1  DHA   2           HB1      DHA   2   8.772   4.258  10.245
   14    HB2  DHA   2           HB2      DHA   2   7.368   5.451  10.295
   15    H    DAL   3           HN       DAL   3   7.424   6.894   8.157
   16    HA   DAL   3           HA       DAL   3   5.636   8.168   7.508
   17    HB1  DAL   3           HB1      DAL   3   4.438   6.059   8.630
   18    HB2  DAL   3           HB2      DAL   3   3.910   5.833   6.977
   19    H    LEU   4           HN       LEU   4   6.991   5.585   5.754
   20    HA   LEU   4           HA       LEU   4   6.486   7.022   3.253
   21    HB2  LEU   4           HB2      LEU   4   8.803   6.447   3.879
   22    HB3  LEU   4           HB1      LEU   4   8.379   4.736   3.820
   23    HG   LEU   4           HG       LEU   4   7.534   6.106   1.398
   24   HD11  LEU   4          HD11      LEU   4   9.815   6.525   0.513
   25   HD12  LEU   4          HD12      LEU   4  10.483   6.187   2.110
   26   HD13  LEU   4          HD13      LEU   4   9.436   7.585   1.870
   27   HD21  LEU   4          HD21      LEU   4   7.924   3.610   1.892
   28   HD22  LEU   4          HD22      LEU   4   9.643   3.963   1.722
   29   HD23  LEU   4          HD23      LEU   4   8.552   4.218   0.360
   30    H    DHA   5           HN       DHA   5   5.154   4.218   4.844
   31    HB1  DHA   5           HB1      DHA   5   5.165   2.775   1.555
   32    HB2  DHA   5           HB2      DHA   5   3.608   1.860   1.883
   33    H    LEU   6           HN       LEU   6   2.225   4.558   3.324
   34    HA   LEU   6           HA       LEU   6   0.151   3.251   4.111
   35    HB2  LEU   6           HB2      LEU   6   0.199   2.942   6.602
   36    HB3  LEU   6           HB1      LEU   6   1.269   1.868   5.709
   37    HG   LEU   6           HG       LEU   6   2.839   4.124   6.207
   38   HD11  LEU   6          HD11      LEU   6   1.044   4.905   7.747
   39   HD12  LEU   6          HD12      LEU   6   2.581   4.629   8.564
   40   HD13  LEU   6          HD13      LEU   6   1.282   3.444   8.708
   41   HD21  LEU   6          HD21      LEU   6   2.794   1.332   7.014
   42   HD22  LEU   6          HD22      LEU   6   3.381   2.351   8.322
   43   HD23  LEU   6          HD23      LEU   6   4.175   2.394   6.752
   44    H    CYS   7           HN       CYS   7   2.206   5.475   5.837
   45    HA   CYS   7           HA       CYS   7   0.633   7.197   7.124
   46    HB2  CYS   7           HB2      CYS   7   3.109   7.344   5.591
   47    HB3  CYS   7           HB1      CYS   7   2.356   8.913   5.876
   48    H    ALA   8           HN       ALA   8   1.217   7.285   3.640
   49    HA   ALA   8           HA       ALA   8  -1.370   8.593   3.247
   50    HB1  ALA   8           HB1      ALA   8  -0.577  10.592   2.601
   51    HB2  ALA   8           HB2      ALA   8   0.647   9.847   1.572
   52    HB3  ALA   8           HB3      ALA   8   0.973  10.103   3.286
  Start of MODEL   11
    1    H1   PHE   1           H1       PHE   1   9.431   2.309   4.790
    2    H2   PHE   1           H2       PHE   1   7.913   2.138   5.535
    3    H3   PHE   1           H3       PHE   1   8.727   0.773   4.934
    4    HA   PHE   1           HA       PHE   1   9.492   0.471   6.983
    5    HB2  PHE   1           HB2      PHE   1  10.988   3.066   6.537
    6    HB3  PHE   1           HB1      PHE   1  11.502   1.682   7.502
    7    HD1  PHE   1           HD1      PHE   1  12.170  -0.441   6.409
    8    HD2  PHE   1           HD2      PHE   1  11.192   3.067   4.129
    9    HE1  PHE   1           HE1      PHE   1  13.232  -1.446   4.406
   10    HE2  PHE   1           HE2      PHE   1  12.254   2.061   2.127
   11    HZ   PHE   1           HZ       PHE   1  13.274  -0.196   2.265
   12    H    DHA   2           HN       DHA   2   8.727   4.009   6.598
   13    HB1  DHA   2           HB1      DHA   2   8.886   4.169  10.108
   14    HB2  DHA   2           HB2      DHA   2   7.426   5.288  10.228
   15    H    DAL   3           HN       DAL   3   7.453   6.888   8.187
   16    HA   DAL   3           HA       DAL   3   5.668   8.155   7.554
   17    HB1  DAL   3           HB1      DAL   3   4.493   6.051   8.678
   18    HB2  DAL   3           HB2      DAL   3   3.965   5.785   7.030
   19    H    LEU   4           HN       LEU   4   6.970   5.583   5.740
   20    HA   LEU   4           HA       LEU   4   6.416   7.056   3.264
   21    HB2  LEU   4           HB2      LEU   4   8.759   6.378   3.993
   22    HB3  LEU   4           HB1      LEU   4   8.297   4.726   3.581
   23    HG   LEU   4           HG       LEU   4   7.475   6.380   1.418
   24   HD11  LEU   4          HD11      LEU   4   9.762   7.243   0.753
   25   HD12  LEU   4          HD12      LEU   4  10.287   6.924   2.406
   26   HD13  LEU   4          HD13      LEU   4   9.012   8.104   2.099
   27   HD21  LEU   4          HD21      LEU   4   9.861   4.519   1.643
   28   HD22  LEU   4          HD22      LEU   4   9.017   4.968   0.162
   29   HD23  LEU   4          HD23      LEU   4   8.202   3.984   1.378
   30    H    DHA   5           HN       DHA   5   5.171   4.210   4.853
   31    HB1  DHA   5           HB1      DHA   5   5.164   2.743   1.584
   32    HB2  DHA   5           HB2      DHA   5   3.607   1.832   1.923
   33    H    LEU   6           HN       LEU   6   2.197   4.519   3.287
   34    HA   LEU   6           HA       LEU   6   0.126   3.253   4.094
   35    HB2  LEU   6           HB2      LEU   6   0.147   2.893   6.564
   36    HB3  LEU   6           HB1      LEU   6   1.253   1.846   5.685
   37    HG   LEU   6           HG       LEU   6   2.785   4.115   6.250
   38   HD11  LEU   6          HD11      LEU   6   0.780   4.688   7.775
   39   HD12  LEU   6          HD12      LEU   6   2.399   4.782   8.470
   40   HD13  LEU   6          HD13      LEU   6   1.375   3.385   8.805
   41   HD21  LEU   6          HD21      LEU   6   3.270   2.321   8.369
   42   HD22  LEU   6          HD22      LEU   6   4.128   2.401   6.836
   43   HD23  LEU   6          HD23      LEU   6   2.754   1.315   7.020
   44    H    CYS   7           HN       CYS   7   2.237   5.475   5.740
   45    HA   CYS   7           HA       CYS   7   0.644   7.187   7.076
   46    HB2  CYS   7           HB2      CYS   7   3.165   7.283   5.619
   47    HB3  CYS   7           HB1      CYS   7   2.443   8.873   5.877
   48    H    ALA   8           HN       ALA   8   0.340   6.486   3.811
   49    HA   ALA   8           HA       ALA   8  -0.227   8.528   2.267
   50    HB1  ALA   8           HB1      ALA   8  -2.368   7.407   1.577
   51    HB2  ALA   8           HB2      ALA   8  -2.168   6.317   2.949
   52    HB3  ALA   8           HB3      ALA   8  -0.975   6.328   1.651
  Start of MODEL   12
    1    H1   PHE   1           H1       PHE   1   9.578   2.100   6.978
    2    H2   PHE   1           H2       PHE   1  11.090   1.524   6.462
    3    H3   PHE   1           H3       PHE   1  10.152   2.497   5.433
    4    HA   PHE   1           HA       PHE   1  11.952   3.252   7.545
    5    HB2  PHE   1           HB2      PHE   1  11.702   3.866   4.947
    6    HB3  PHE   1           HB1      PHE   1  10.716   5.165   5.618
    7    HD1  PHE   1           HD1      PHE   1  14.092   3.723   5.411
    8    HD2  PHE   1           HD2      PHE   1  11.690   6.852   7.112
    9    HE1  PHE   1           HE1      PHE   1  16.148   4.950   6.055
   10    HE2  PHE   1           HE2      PHE   1  13.746   8.081   7.755
   11    HZ   PHE   1           HZ       PHE   1  15.977   7.130   7.227
   12    H    DHA   2           HN       DHA   2   8.474   3.276   7.134
   13    HB1  DHA   2           HB1      DHA   2   8.631   4.344  10.474
   14    HB2  DHA   2           HB2      DHA   2   7.028   5.251  10.368
   15    H    DAL   3           HN       DAL   3   7.308   6.997   8.398
   16    HA   DAL   3           HA       DAL   3   5.601   8.174   7.507
   17    HB1  DAL   3           HB1      DAL   3   4.463   6.012   8.620
   18    HB2  DAL   3           HB2      DAL   3   3.941   5.816   6.961
   19    H    LEU   4           HN       LEU   4   7.006   5.559   5.744
   20    HA   LEU   4           HA       LEU   4   6.432   7.037   3.277
   21    HB2  LEU   4           HB2      LEU   4   8.295   5.944   2.279
   22    HB3  LEU   4           HB1      LEU   4   8.795   6.434   3.893
   23    HG   LEU   4           HG       LEU   4   9.582   4.200   3.598
   24   HD11  LEU   4          HD11      LEU   4   8.423   4.748   5.754
   25   HD12  LEU   4          HD12      LEU   4   8.459   3.028   5.373
   26   HD13  LEU   4          HD13      LEU   4   6.980   3.957   5.122
   27   HD21  LEU   4          HD21      LEU   4   7.534   3.918   1.793
   28   HD22  LEU   4          HD22      LEU   4   6.964   2.923   3.134
   29   HD23  LEU   4          HD23      LEU   4   8.528   2.591   2.390
   30    H    DHA   5           HN       DHA   5   5.194   4.183   4.844
   31    HB1  DHA   5           HB1      DHA   5   5.150   2.768   1.551
   32    HB2  DHA   5           HB2      DHA   5   3.587   1.865   1.886
   33    H    LEU   6           HN       LEU   6   2.212   4.541   3.308
   34    HA   LEU   6           HA       LEU   6   0.142   3.253   4.107
   35    HB2  LEU   6           HB2      LEU   6   0.182   2.917   6.586
   36    HB3  LEU   6           HB1      LEU   6   1.265   1.858   5.696
   37    HG   LEU   6           HG       LEU   6   2.820   4.116   6.228
   38   HD11  LEU   6          HD11      LEU   6   2.536   4.564   8.609
   39   HD12  LEU   6          HD12      LEU   6   1.199   3.416   8.682
   40   HD13  LEU   6          HD13      LEU   6   1.034   4.906   7.751
   41   HD21  LEU   6          HD21      LEU   6   3.339   2.328   8.339
   42   HD22  LEU   6          HD22      LEU   6   4.161   2.391   6.785
   43   HD23  LEU   6          HD23      LEU   6   2.781   1.319   7.009
   44    H    CYS   7           HN       CYS   7   2.224   5.482   5.799
   45    HA   CYS   7           HA       CYS   7   0.613   7.193   7.100
   46    HB2  CYS   7           HB2      CYS   7   3.124   7.347   5.606
   47    HB3  CYS   7           HB1      CYS   7   2.370   8.912   5.919
   48    H    ALA   8           HN       ALA   8   0.431   6.504   3.804
   49    HA   ALA   8           HA       ALA   8  -0.204   8.536   2.278
   50    HB1  ALA   8           HB1      ALA   8  -0.818   6.095   1.924
   51    HB2  ALA   8           HB2      ALA   8  -1.950   7.279   1.268
   52    HB3  ALA   8           HB3      ALA   8  -2.320   6.448   2.780
  Start of MODEL   13
    1    H1   PHE   1           H1       PHE   1  11.435   3.070   6.976
    2    H2   PHE   1           H2       PHE   1  11.840   1.771   5.961
    3    H3   PHE   1           H3       PHE   1  11.542   1.502   7.612
    4    HA   PHE   1           HA       PHE   1   9.591   2.263   5.515
    5    HB2  PHE   1           HB2      PHE   1  10.311  -0.179   7.004
    6    HB3  PHE   1           HB1      PHE   1   8.581   0.164   6.963
    7    HD1  PHE   1           HD1      PHE   1   7.314  -0.296   5.029
    8    HD2  PHE   1           HD2      PHE   1  11.598  -0.101   4.766
    9    HE1  PHE   1           HE1      PHE   1   7.208  -1.107   2.689
   10    HE2  PHE   1           HE2      PHE   1  11.491  -0.912   2.425
   11    HZ   PHE   1           HZ       PHE   1   9.296  -1.414   1.386
   12    H    DHA   2           HN       DHA   2   9.047   4.341   6.590
   13    HB1  DHA   2           HB1      DHA   2   8.989   4.272  10.061
   14    HB2  DHA   2           HB2      DHA   2   7.445   5.272  10.185
   15    H    DAL   3           HN       DAL   3   7.450   6.982   8.220
   16    HA   DAL   3           HA       DAL   3   5.674   8.200   7.521
   17    HB1  DAL   3           HB1      DAL   3   4.546   6.110   8.709
   18    HB2  DAL   3           HB2      DAL   3   4.000   5.792   7.075
   19    H    LEU   4           HN       LEU   4   6.991   5.614   5.743
   20    HA   LEU   4           HA       LEU   4   6.412   7.040   3.247
   21    HB2  LEU   4           HB2      LEU   4   8.583   5.333   4.252
   22    HB3  LEU   4           HB1      LEU   4   8.157   5.062   2.562
   23    HG   LEU   4           HG       LEU   4   9.912   6.868   2.986
   24   HD11  LEU   4          HD11      LEU   4   9.216   7.337   0.892
   25   HD12  LEU   4          HD12      LEU   4   8.130   8.528   1.606
   26   HD13  LEU   4          HD13      LEU   4   7.554   6.894   1.279
   27   HD21  LEU   4          HD21      LEU   4   7.721   8.772   3.596
   28   HD22  LEU   4          HD22      LEU   4   9.390   8.761   4.162
   29   HD23  LEU   4          HD23      LEU   4   8.196   7.711   4.922
   30    H    DHA   5           HN       DHA   5   5.156   4.225   4.876
   31    HB1  DHA   5           HB1      DHA   5   5.210   2.688   1.645
   32    HB2  DHA   5           HB2      DHA   5   3.647   1.784   1.969
   33    H    LEU   6           HN       LEU   6   2.208   4.513   3.258
   34    HA   LEU   6           HA       LEU   6   0.105   3.294   4.011
   35    HB2  LEU   6           HB2      LEU   6   0.052   2.868   6.463
   36    HB3  LEU   6           HB1      LEU   6   1.185   1.836   5.602
   37    HG   LEU   6           HG       LEU   6   2.712   4.077   6.265
   38   HD11  LEU   6          HD11      LEU   6   2.236   4.732   8.467
   39   HD12  LEU   6          HD12      LEU   6   1.197   3.337   8.753
   40   HD13  LEU   6          HD13      LEU   6   0.645   4.648   7.711
   41   HD21  LEU   6          HD21      LEU   6   4.013   2.350   6.900
   42   HD22  LEU   6          HD22      LEU   6   2.624   1.271   6.993
   43   HD23  LEU   6          HD23      LEU   6   3.075   2.246   8.385
   44    H    CYS   7           HN       CYS   7   2.214   5.440   5.754
   45    HA   CYS   7           HA       CYS   7   0.686   7.138   7.133
   46    HB2  CYS   7           HB2      CYS   7   3.159   7.240   5.633
   47    HB3  CYS   7           HB1      CYS   7   2.440   8.837   5.859
   48    H    ALA   8           HN       ALA   8   0.987   7.095   3.636
   49    HA   ALA   8           HA       ALA   8  -1.413   8.762   3.438
   50    HB1  ALA   8           HB1      ALA   8   0.312  10.424   3.322
   51    HB2  ALA   8           HB2      ALA   8  -0.284  10.170   1.681
   52    HB3  ALA   8           HB3      ALA   8   1.248   9.454   2.185
  Start of MODEL   14
    1    H1   PHE   1           H1       PHE   1  10.882   0.559   5.872
    2    H2   PHE   1           H2       PHE   1  10.136   0.913   7.357
    3    H3   PHE   1           H3       PHE   1  11.416   1.880   6.792
    4    HA   PHE   1           HA       PHE   1  10.136   3.025   5.343
    5    HB2  PHE   1           HB2      PHE   1   7.973   0.972   5.165
    6    HB3  PHE   1           HB1      PHE   1   8.605   2.047   3.919
    7    HD1  PHE   1           HD1      PHE   1  11.362   1.619   3.673
    8    HD2  PHE   1           HD2      PHE   1   8.355  -1.276   4.690
    9    HE1  PHE   1           HE1      PHE   1  12.831  -0.198   2.843
   10    HE2  PHE   1           HE2      PHE   1   9.826  -3.094   3.860
   11    HZ   PHE   1           HZ       PHE   1  12.064  -2.554   2.937
   12    H    DHA   2           HN       DHA   2   9.664   4.497   7.077
   13    HB1  DHA   2           HB1      DHA   2   8.944   4.196  10.065
   14    HB2  DHA   2           HB2      DHA   2   7.339   5.102  10.160
   15    H    DAL   3           HN       DAL   3   7.409   6.969   8.317
   16    HA   DAL   3           HA       DAL   3   5.679   8.192   7.532
   17    HB1  DAL   3           HB1      DAL   3   4.538   6.105   8.709
   18    HB2  DAL   3           HB2      DAL   3   4.007   5.787   7.069
   19    H    LEU   4           HN       LEU   4   7.004   5.608   5.734
   20    HA   LEU   4           HA       LEU   4   6.398   7.049   3.254
   21    HB2  LEU   4           HB2      LEU   4   8.595   5.362   4.228
   22    HB3  LEU   4           HB1      LEU   4   8.152   5.084   2.543
   23    HG   LEU   4           HG       LEU   4   9.894   6.908   2.946
   24   HD11  LEU   4          HD11      LEU   4   7.454   6.981   1.309
   25   HD12  LEU   4          HD12      LEU   4   9.130   7.264   0.839
   26   HD13  LEU   4          HD13      LEU   4   8.182   8.569   1.553
   27   HD21  LEU   4          HD21      LEU   4   8.156   7.738   4.888
   28   HD22  LEU   4          HD22      LEU   4   7.716   8.813   3.562
   29   HD23  LEU   4          HD23      LEU   4   9.378   8.775   4.151
   30    H    DHA   5           HN       DHA   5   5.157   4.231   4.876
   31    HB1  DHA   5           HB1      DHA   5   5.193   2.702   1.644
   32    HB2  DHA   5           HB2      DHA   5   3.631   1.800   1.973
   33    H    LEU   6           HN       LEU   6   2.188   4.501   3.253
   34    HA   LEU   6           HA       LEU   6   0.094   3.288   4.022
   35    HB2  LEU   6           HB2      LEU   6   0.041   2.850   6.466
   36    HB3  LEU   6           HB1      LEU   6   1.182   1.826   5.608
   37    HG   LEU   6           HG       LEU   6   2.695   4.074   6.284
   38   HD11  LEU   6          HD11      LEU   6   1.107   3.312   8.733
   39   HD12  LEU   6          HD12      LEU   6   0.662   4.685   7.720
   40   HD13  LEU   6          HD13      LEU   6   2.225   4.661   8.536
   41   HD21  LEU   6          HD21      LEU   6   4.008   2.363   6.929
   42   HD22  LEU   6          HD22      LEU   6   2.630   1.265   6.987
   43   HD23  LEU   6          HD23      LEU   6   3.050   2.226   8.398
   44    H    CYS   7           HN       CYS   7   2.220   5.434   5.741
   45    HA   CYS   7           HA       CYS   7   0.681   7.153   7.111
   46    HB2  CYS   7           HB2      CYS   7   3.170   7.215   5.622
   47    HB3  CYS   7           HB1      CYS   7   2.464   8.820   5.829
   48    H    ALA   8           HN       ALA   8   0.444   6.563   3.771
   49    HA   ALA   8           HA       ALA   8  -1.538   8.697   3.511
   50    HB1  ALA   8           HB1      ALA   8   0.668   9.607   2.742
   51    HB2  ALA   8           HB2      ALA   8  -0.573   9.578   1.488
   52    HB3  ALA   8           HB3      ALA   8   0.694   8.351   1.504
  Start of MODEL   15
    1    H1   PHE   1           H1       PHE   1  12.654   1.722   7.356
    2    H2   PHE   1           H2       PHE   1  11.389   0.590   7.424
    3    H3   PHE   1           H3       PHE   1  11.608   1.700   8.691
    4    HA   PHE   1           HA       PHE   1  11.358   3.355   6.596
    5    HB2  PHE   1           HB2      PHE   1   9.914   0.789   6.047
    6    HB3  PHE   1           HB1      PHE   1   9.133   2.306   5.600
    7    HD1  PHE   1           HD1      PHE   1  12.732   1.262   5.601
    8    HD2  PHE   1           HD2      PHE   1   9.369   2.597   3.284
    9    HE1  PHE   1           HE1      PHE   1  14.176   1.412   3.591
   10    HE2  PHE   1           HE2      PHE   1  10.815   2.744   1.273
   11    HZ   PHE   1           HZ       PHE   1  13.217   2.152   1.426
   12    H    DHA   2           HN       DHA   2   9.014   4.443   6.632
   13    HB1  DHA   2           HB1      DHA   2   8.765   4.234  10.258
   14    HB2  DHA   2           HB2      DHA   2   7.128   5.081  10.224
   15    H    DAL   3           HN       DAL   3   7.299   6.979   8.426
   16    HA   DAL   3           HA       DAL   3   5.620   8.174   7.516
   17    HB1  DAL   3           HB1      DAL   3   4.484   6.032   8.644
   18    HB2  DAL   3           HB2      DAL   3   3.965   5.796   6.988
   19    H    LEU   4           HN       LEU   4   6.998   5.568   5.758
   20    HA   LEU   4           HA       LEU   4   6.479   7.038   3.287
   21    HB2  LEU   4           HB2      LEU   4   8.801   6.423   3.925
   22    HB3  LEU   4           HB1      LEU   4   8.363   4.724   3.794
   23    HG   LEU   4           HG       LEU   4   9.532   5.842   1.772
   24   HD11  LEU   4          HD11      LEU   4   7.260   4.708   0.470
   25   HD12  LEU   4          HD12      LEU   4   7.525   3.824   1.973
   26   HD13  LEU   4          HD13      LEU   4   8.823   3.961   0.791
   27   HD21  LEU   4          HD21      LEU   4   6.724   6.768   1.142
   28   HD22  LEU   4          HD22      LEU   4   8.216   7.137   0.283
   29   HD23  LEU   4          HD23      LEU   4   7.921   7.838   1.872
   30    H    DHA   5           HN       DHA   5   5.203   4.173   4.842
   31    HB1  DHA   5           HB1      DHA   5   5.108   2.828   1.515
   32    HB2  DHA   5           HB2      DHA   5   3.544   1.928   1.852
   33    H    LEU   6           HN       LEU   6   2.169   4.531   3.297
   34    HA   LEU   6           HA       LEU   6   0.122   3.222   4.138
   35    HB2  LEU   6           HB2      LEU   6   0.203   2.864   6.606
   36    HB3  LEU   6           HB1      LEU   6   1.317   1.841   5.710
   37    HG   LEU   6           HG       LEU   6   2.789   4.158   6.219
   38   HD11  LEU   6          HD11      LEU   6   1.051   3.460   8.590
   39   HD12  LEU   6          HD12      LEU   6   1.156   5.013   7.761
   40   HD13  LEU   6          HD13      LEU   6   2.522   4.426   8.709
   41   HD21  LEU   6          HD21      LEU   6   3.411   2.407   8.331
   42   HD22  LEU   6          HD22      LEU   6   4.203   2.489   6.762
   43   HD23  LEU   6          HD23      LEU   6   2.870   1.364   7.019
   44    H    CYS   7           HN       CYS   7   2.239   5.508   5.680
   45    HA   CYS   7           HA       CYS   7   0.638   7.175   7.084
   46    HB2  CYS   7           HB2      CYS   7   3.143   7.312   5.598
   47    HB3  CYS   7           HB1      CYS   7   2.405   8.890   5.888
   48    H    ALA   8           HN       ALA   8  -0.018   6.413   3.951
   49    HA   ALA   8           HA       ALA   8  -0.523   8.398   2.312
   50    HB1  ALA   8           HB1      ALA   8  -1.624   6.368   1.831
   51    HB2  ALA   8           HB2      ALA   8  -2.932   7.528   2.068
   52    HB3  ALA   8           HB3      ALA   8  -2.515   6.394   3.352