*HEADER    ANTIBIOTIC                              25-FEB-19   6QTF              
*TITLE     SOLUTION NMR OF SYNTHETIC ANALOGUES OF NISIN AND MUTACIN RING A AND   
*TITLE    2 RING B - MUTACIN I RING B, MAJOR CONFORMER                           
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: DCY-LEU-GLY-ALA-THR;                                       
*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 6QTF    0                                                
# Restraints file 1: noe_nointra.tbl
set echo=false end

set wrnlev=0 end
!Interresidue
!i-i+1
assign (resid 2 and name HA  )(resid 3 and name HN  ) 3.3 0.7 0.7
assign (resid 4 and name HN  )(resid 3 and name HN  ) 3.2 0.6 0.6
assign (resid 5 and name HN  )(resid 4 and name HN  ) 3.6 0.7 0.7
assign (resid 4 and name HB1 )(resid 5 and name HN  ) 3.5 0.7 0.7
assign (resid 5 and name HN  )(resid 4 and name HB2 ) 4.2 0.8 0.8
assign (resid 4 and name HA  )(resid 5 and name HN  ) 2.9 0.6 0.6
assign (resid 2 and name HA  )(resid 3 and name HA1 ) 4.4 0.9 0.9
assign (resid 3 and name HA2 )(resid 4 and name HN  ) 4.1 0.8 0.8
assign (resid 4 and name HN  )(resid 3 and name HA1 ) 4.3 0.9 0.9
assign (resid 5 and name HN  )(resid 4 and name HN  ) 3.7 0.7 0.7
assign (resid 3 and name HN  )(resid 2 and name HB# ) 4.3 0.9 0.9
!i-i+2
assign (resid 1 and name HT# )(resid 3 and name HN  ) 4.3 0.9 0.9
assign (resid 2 and name HA  )(resid 4 and name HN  ) 4.3 0.9 0.9
!i-i+3/4
assign (resid 5 and name HN  )(resid 2 and name HN  ) 3.8 0.8 0.8
assign (resid 1 and name HA  )(resid 5 and name HA  ) 3.5 0.7 0.7
!across Lan
assign (resid 1 and name HB2 )(resid 4 and name HB2 ) 3.7 0.7 0.7
assign (resid 4 and name HB1 )(resid 1 and name HB2 ) 4.2 0.8 0.8
assign (resid 4 and name HA  )(resid 1 and name HA  ) 4.3 0.9 0.9
set echo=true end

set wrnlev=5 end
# Restraints file 2: dihe_final.tbl

!phi
!from 3J coupling
assign (resid    2 and name C    ) (resid    3 and name N    )
       (resid    3 and name CA   ) (resid    3 and name C    )    1.0   78.2    40.0 2
assign (resid    3 and name C    ) (resid    4 and name N    )
       (resid    4 and name CA   ) (resid    4 and name C    )    1.0  -82.2    40.0 2
assign (resid    1 and name C    ) (resid    2 and name N    )
       (resid    2 and name CA   ) (resid    2 and name C    )    1.0  -95.7    40.0 2
assign (resid    4 and name C    ) (resid    5 and name N    )
       (resid    5 and name CA   ) (resid    5 and name C    )    1.0  -101.6   40.0 2
!psi
!predicted by talos
assign (resid    3 and name N    ) (resid    3 and name CA   )
       (resid    3 and name C    ) (resid    4 and name N    )    1.0   11.9    37.9 2
  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1    H1   DCY   1           HT1      DAL   1   7.037   3.485   7.762
    2    H2   DCY   1           HT2      DAL   1   8.077   2.379   6.999
    3    H3   DCY   1           HT3      DAL   1   6.411   2.059   7.092
    4    HA   DCY   1           HA       DAL   1   6.606   2.791   4.936
    5    HB2  DCY   1           HB1      DAL   1   8.676   3.560   4.450
    6    HB3  DCY   1           HB2      DAL   1   8.922   4.177   6.078
    7    H    LEU   2           HN       LEU   2   7.041   5.666   7.003
    8    HA   LEU   2           HA       LEU   2   4.321   6.321   7.308
    9    HB2  LEU   2           HB2      LEU   2   6.905   7.790   7.542
   10    HB3  LEU   2           HB1      LEU   2   5.432   8.753   7.416
   11    HG   LEU   2           HG       LEU   2   5.553   6.437   9.331
   12   HD11  LEU   2          HD11      LEU   2   7.488   7.664   9.994
   13   HD12  LEU   2          HD12      LEU   2   6.198   8.207  11.067
   14   HD13  LEU   2          HD13      LEU   2   6.695   9.212   9.706
   15   HD21  LEU   2          HD21      LEU   2   4.070   9.084   9.251
   16   HD22  LEU   2          HD22      LEU   2   3.926   7.892  10.542
   17   HD23  LEU   2          HD23      LEU   2   3.386   7.495   8.911
   18    H    GLY   3           HN       GLY   3   3.822   5.624   4.984
   19    HA2  GLY   3           HA2      GLY   3   2.754   6.466   3.082
   20    HA3  GLY   3           HA1      GLY   3   3.582   8.016   3.295
   21    H    ALA   4           HN       CYS   4   6.149   6.371   3.857
   22    HA   ALA   4           HA       CYS   4   7.273   6.527   1.294
   23    HB2  ALA   4           HB2      CYS   4   8.836   4.701   2.723
   24    HB3  ALA   4           HB1      CYS   4   9.056   6.437   2.618
   25    H    THR   5           HN       THR   5   5.710   3.776   2.918
   26    HA   THR   5           HA       THR   5   6.543   1.924   0.855
   27    HB   THR   5           HB       THR   5   4.712   0.510   2.131
   28    HG1  THR   5           HG1      THR   5   4.938   1.429   4.410
   29   HG21  THR   5          HG21      THR   5   7.511   1.221   2.736
   30   HG22  THR   5          HG22      THR   5   6.771  -0.367   2.530
   31   HG23  THR   5          HG23      THR   5   6.634   0.477   4.073
  Start of MODEL    2
    1    H1   DCY   1           HT1      DAL   1   6.280   2.124   7.105
    2    H2   DCY   1           HT2      DAL   1   7.135   3.468   7.694
    3    H3   DCY   1           HT3      DAL   1   7.958   2.224   6.881
    4    HA   DCY   1           HA       DAL   1   6.507   2.770   4.891
    5    HB2  DCY   1           HB1      DAL   1   8.558   3.512   4.323
    6    HB3  DCY   1           HB2      DAL   1   8.903   4.043   5.962
    7    H    LEU   2           HN       LEU   2   7.054   5.619   6.982
    8    HA   LEU   2           HA       LEU   2   4.364   6.364   7.321
    9    HB2  LEU   2           HB2      LEU   2   6.753   7.339   8.200
   10    HB3  LEU   2           HB1      LEU   2   6.316   8.567   7.016
   11    HG   LEU   2           HG       LEU   2   4.380   7.593   9.128
   12   HD11  LEU   2          HD11      LEU   2   6.468   9.771   9.226
   13   HD12  LEU   2          HD12      LEU   2   6.134   8.518  10.420
   14   HD13  LEU   2          HD13      LEU   2   5.006   9.857  10.210
   15   HD21  LEU   2          HD21      LEU   2   3.750   8.897   6.928
   16   HD22  LEU   2          HD22      LEU   2   4.416  10.285   7.785
   17   HD23  LEU   2          HD23      LEU   2   3.050   9.403   8.464
   18    H    GLY   3           HN       GLY   3   3.775   5.673   5.019
   19    HA2  GLY   3           HA2      GLY   3   2.732   6.496   3.104
   20    HA3  GLY   3           HA1      GLY   3   3.558   8.048   3.318
   21    H    ALA   4           HN       CYS   4   6.114   6.354   3.871
   22    HA   ALA   4           HA       CYS   4   7.227   6.539   1.293
   23    HB2  ALA   4           HB2      CYS   4   8.860   4.773   2.686
   24    HB3  ALA   4           HB1      CYS   4   9.005   6.519   2.633
   25    H    THR   5           HN       THR   5   5.757   3.747   2.947
   26    HA   THR   5           HA       THR   5   6.574   1.964   0.803
   27    HB   THR   5           HB       THR   5   5.105   0.338   2.178
   28    HG1  THR   5           HG1      THR   5   4.823   2.692   3.510
   29   HG21  THR   5          HG21      THR   5   7.493   0.171   2.265
   30   HG22  THR   5          HG22      THR   5   6.934   0.186   3.938
   31   HG23  THR   5          HG23      THR   5   7.623   1.644   3.225
  Start of MODEL    3
    1    H1   DCY   1           HT1      DAL   1   6.710   1.802   6.890
    2    H2   DCY   1           HT2      DAL   1   6.587   3.277   7.724
    3    H3   DCY   1           HT3      DAL   1   8.098   2.736   7.167
    4    HA   DCY   1           HA       DAL   1   6.507   2.781   4.929
    5    HB2  DCY   1           HB1      DAL   1   8.564   3.514   4.369
    6    HB3  DCY   1           HB2      DAL   1   8.898   4.072   6.003
    7    H    LEU   2           HN       LEU   2   7.082   5.672   6.944
    8    HA   LEU   2           HA       LEU   2   4.380   6.388   7.335
    9    HB2  LEU   2           HB2      LEU   2   6.954   7.964   7.290
   10    HB3  LEU   2           HB1      LEU   2   5.396   8.757   7.538
   11    HG   LEU   2           HG       LEU   2   4.982   7.034   9.388
   12   HD11  LEU   2          HD11      LEU   2   7.943   6.627   8.888
   13   HD12  LEU   2          HD12      LEU   2   6.674   5.405   8.833
   14   HD13  LEU   2          HD13      LEU   2   7.131   6.132  10.373
   15   HD21  LEU   2          HD21      LEU   2   5.712   9.466   9.676
   16   HD22  LEU   2          HD22      LEU   2   7.356   8.854   9.861
   17   HD23  LEU   2          HD23      LEU   2   6.106   8.387  11.015
   18    H    GLY   3           HN       GLY   3   3.819   5.649   5.028
   19    HA2  GLY   3           HA2      GLY   3   2.737   6.445   3.119
   20    HA3  GLY   3           HA1      GLY   3   3.540   8.012   3.314
   21    H    ALA   4           HN       CYS   4   6.114   6.338   3.876
   22    HA   ALA   4           HA       CYS   4   7.240   6.540   1.310
   23    HB2  ALA   4           HB2      CYS   4   8.845   4.742   2.711
   24    HB3  ALA   4           HB1      CYS   4   9.015   6.485   2.644
   25    H    THR   5           HN       THR   5   5.739   3.738   2.917
   26    HA   THR   5           HA       THR   5   6.597   1.943   0.813
   27    HB   THR   5           HB       THR   5   4.858   0.439   2.109
   28    HG1  THR   5           HG1      THR   5   4.481   1.149   4.154
   29   HG21  THR   5          HG21      THR   5   7.638   1.246   2.643
   30   HG22  THR   5          HG22      THR   5   6.946  -0.368   2.474
   31   HG23  THR   5          HG23      THR   5   6.829   0.486   4.013
  Start of MODEL    4
    1    H1   DCY   1           HT1      DAL   1   7.346   1.791   6.762
    2    H2   DCY   1           HT2      DAL   1   6.231   2.826   7.516
    3    H3   DCY   1           HT3      DAL   1   7.876   3.246   7.453
    4    HA   DCY   1           HA       DAL   1   6.516   2.773   4.914
    5    HB2  DCY   1           HB1      DAL   1   8.558   3.515   4.324
    6    HB3  DCY   1           HB2      DAL   1   8.915   4.059   5.959
    7    H    LEU   2           HN       LEU   2   7.056   5.640   6.982
    8    HA   LEU   2           HA       LEU   2   4.355   6.356   7.325
    9    HB2  LEU   2           HB2      LEU   2   6.842   8.086   7.215
   10    HB3  LEU   2           HB1      LEU   2   5.256   8.653   7.741
   11    HG   LEU   2           HG       LEU   2   6.227   6.163   9.027
   12   HD11  LEU   2          HD11      LEU   2   7.758   7.290  10.515
   13   HD12  LEU   2          HD12      LEU   2   7.386   8.856   9.793
   14   HD13  LEU   2          HD13      LEU   2   8.269   7.643   8.865
   15   HD21  LEU   2          HD21      LEU   2   5.040   7.027  10.883
   16   HD22  LEU   2          HD22      LEU   2   4.088   7.550   9.494
   17   HD23  LEU   2          HD23      LEU   2   5.168   8.687  10.301
   18    H    GLY   3           HN       GLY   3   3.797   5.662   5.011
   19    HA2  GLY   3           HA2      GLY   3   2.737   6.497   3.106
   20    HA3  GLY   3           HA1      GLY   3   3.566   8.047   3.318
   21    H    ALA   4           HN       CYS   4   6.120   6.350   3.866
   22    HA   ALA   4           HA       CYS   4   7.229   6.535   1.288
   23    HB2  ALA   4           HB2      CYS   4   8.857   4.763   2.683
   24    HB3  ALA   4           HB1      CYS   4   9.006   6.509   2.623
   25    H    THR   5           HN       THR   5   5.756   3.742   2.939
   26    HA   THR   5           HA       THR   5   6.607   1.914   0.869
   27    HB   THR   5           HB       THR   5   4.621   1.552   3.125
   28    HG1  THR   5           HG1      THR   5   7.254   1.766   3.109
   29   HG21  THR   5          HG21      THR   5   5.064  -0.020   0.848
   30   HG22  THR   5          HG22      THR   5   4.245  -0.519   2.328
   31   HG23  THR   5          HG23      THR   5   5.972  -0.817   2.132
  Start of MODEL    5
    1    H1   DCY   1           HT1      DAL   1   6.888   3.412   7.743
    2    H2   DCY   1           HT2      DAL   1   8.051   2.428   6.992
    3    H3   DCY   1           HT3      DAL   1   6.419   1.953   7.017
    4    HA   DCY   1           HA       DAL   1   6.478   2.776   4.925
    5    HB2  DCY   1           HB1      DAL   1   8.529   3.503   4.340
    6    HB3  DCY   1           HB2      DAL   1   8.890   4.042   5.975
    7    H    LEU   2           HN       LEU   2   7.087   5.665   6.933
    8    HA   LEU   2           HA       LEU   2   4.395   6.403   7.342
    9    HB2  LEU   2           HB2      LEU   2   6.715   7.376   8.263
   10    HB3  LEU   2           HB1      LEU   2   6.445   8.539   6.965
   11    HG   LEU   2           HG       LEU   2   4.003   8.626   7.962
   12   HD11  LEU   2          HD11      LEU   2   3.749   8.003  10.188
   13   HD12  LEU   2          HD12      LEU   2   5.477   8.101  10.520
   14   HD13  LEU   2          HD13      LEU   2   4.830   6.734   9.613
   15   HD21  LEU   2          HD21      LEU   2   6.530   9.963   8.852
   16   HD22  LEU   2          HD22      LEU   2   5.054  10.293   9.759
   17   HD23  LEU   2          HD23      LEU   2   5.127  10.651   8.035
   18    H    GLY   3           HN       GLY   3   3.813   5.661   5.038
   19    HA2  GLY   3           HA2      GLY   3   2.731   6.452   3.129
   20    HA3  GLY   3           HA1      GLY   3   3.533   8.019   3.320
   21    H    ALA   4           HN       CYS   4   6.104   6.332   3.878
   22    HA   ALA   4           HA       CYS   4   7.228   6.542   1.310
   23    HB2  ALA   4           HB2      CYS   4   8.848   4.756   2.703
   24    HB3  ALA   4           HB1      CYS   4   9.001   6.502   2.648
   25    H    THR   5           HN       THR   5   5.748   3.730   2.918
   26    HA   THR   5           HA       THR   5   6.697   1.787   1.100
   27    HB   THR   5           HB       THR   5   5.460   1.551   3.414
   28    HG1  THR   5           HG1      THR   5   6.040  -0.034   1.448
   29   HG21  THR   5          HG21      THR   5   3.149   1.194   1.498
   30   HG22  THR   5          HG22      THR   5   3.391   2.669   2.433
   31   HG23  THR   5          HG23      THR   5   3.112   1.137   3.261
  Start of MODEL    6
    1    H1   DCY   1           HT1      DAL   1   7.031   1.736   6.820
    2    H2   DCY   1           HT2      DAL   1   6.387   3.041   7.697
    3    H3   DCY   1           HT3      DAL   1   8.056   2.964   7.384
    4    HA   DCY   1           HA       DAL   1   6.591   2.823   4.962
    5    HB2  DCY   1           HB1      DAL   1   8.697   3.570   4.556
    6    HB3  DCY   1           HB2      DAL   1   8.881   4.226   6.176
    7    H    LEU   2           HN       LEU   2   7.108   5.768   6.880
    8    HA   LEU   2           HA       LEU   2   4.369   6.375   7.337
    9    HB2  LEU   2           HB2      LEU   2   6.530   8.458   7.009
   10    HB3  LEU   2           HB1      LEU   2   5.111   8.500   8.056
   11    HG   LEU   2           HG       LEU   2   7.401   6.538   8.368
   12   HD11  LEU   2          HD11      LEU   2   6.846   8.723  10.328
   13   HD12  LEU   2          HD12      LEU   2   7.678   9.157   8.834
   14   HD13  LEU   2          HD13      LEU   2   8.376   7.950   9.914
   15   HD21  LEU   2          HD21      LEU   2   5.607   5.518   9.427
   16   HD22  LEU   2          HD22      LEU   2   4.805   7.051   9.771
   17   HD23  LEU   2          HD23      LEU   2   6.191   6.544  10.738
   18    H    GLY   3           HN       GLY   3   3.898   5.592   5.008
   19    HA2  GLY   3           HA2      GLY   3   2.754   6.375   3.115
   20    HA3  GLY   3           HA1      GLY   3   3.537   7.954   3.292
   21    H    ALA   4           HN       CYS   4   6.132   6.334   3.874
   22    HA   ALA   4           HA       CYS   4   7.293   6.531   1.333
   23    HB2  ALA   4           HB2      CYS   4   8.801   4.649   2.784
   24    HB3  ALA   4           HB1      CYS   4   9.072   6.376   2.656
   25    H    THR   5           HN       THR   5   5.663   3.771   2.858
   26    HA   THR   5           HA       THR   5   6.605   1.762   1.133
   27    HB   THR   5           HB       THR   5   5.400   1.208   3.172
   28    HG1  THR   5           HG1      THR   5   3.580   0.397   1.238
   29   HG21  THR   5          HG21      THR   5   3.690   3.267   2.379
   30   HG22  THR   5          HG22      THR   5   3.464   2.199   3.765
   31   HG23  THR   5          HG23      THR   5   2.716   1.805   2.217
  Start of MODEL    7
    1    H1   DCY   1           HT1      DAL   1   7.628   1.888   6.816
    2    H2   DCY   1           HT2      DAL   1   6.197   2.579   7.420
    3    H3   DCY   1           HT3      DAL   1   7.686   3.365   7.650
    4    HA   DCY   1           HA       DAL   1   6.644   2.815   4.943
    5    HB2  DCY   1           HB1      DAL   1   8.742   3.594   4.558
    6    HB3  DCY   1           HB2      DAL   1   8.896   4.252   6.180
    7    H    LEU   2           HN       LEU   2   7.063   5.710   6.962
    8    HA   LEU   2           HA       LEU   2   4.329   6.331   7.310
    9    HB2  LEU   2           HB2      LEU   2   6.889   7.884   7.452
   10    HB3  LEU   2           HB1      LEU   2   5.357   8.759   7.457
   11    HG   LEU   2           HG       LEU   2   4.586   7.506   9.391
   12   HD11  LEU   2          HD11      LEU   2   6.271   5.916  10.488
   13   HD12  LEU   2          HD12      LEU   2   7.146   5.955   8.956
   14   HD13  LEU   2          HD13      LEU   2   5.496   5.334   9.013
   15   HD21  LEU   2          HD21      LEU   2   6.039   8.428  11.029
   16   HD22  LEU   2          HD22      LEU   2   6.237   9.477   9.625
   17   HD23  LEU   2          HD23      LEU   2   7.454   8.254   9.990
   18    H    GLY   3           HN       GLY   3   3.839   5.606   4.988
   19    HA2  GLY   3           HA2      GLY   3   2.757   6.424   3.081
   20    HA3  GLY   3           HA1      GLY   3   3.569   7.985   3.282
   21    H    ALA   4           HN       CYS   4   6.148   6.369   3.863
   22    HA   ALA   4           HA       CYS   4   7.300   6.525   1.316
   23    HB2  ALA   4           HB2      CYS   4   8.812   4.660   2.774
   24    HB3  ALA   4           HB1      CYS   4   9.079   6.387   2.641
   25    H    THR   5           HN       THR   5   5.668   3.792   2.888
   26    HA   THR   5           HA       THR   5   6.583   1.758   1.175
   27    HB   THR   5           HB       THR   5   3.819   1.855   2.376
   28    HG1  THR   5           HG1      THR   5   4.845   2.133   4.183
   29   HG21  THR   5          HG21      THR   5   3.869  -0.447   2.198
   30   HG22  THR   5          HG22      THR   5   5.626  -0.524   2.331
   31   HG23  THR   5          HG23      THR   5   4.877  -0.024   0.815
  Start of MODEL    8
    1    H1   DCY   1           HT1      DAL   1   6.370   2.012   7.073
    2    H2   DCY   1           HT2      DAL   1   6.973   3.440   7.768
    3    H3   DCY   1           HT3      DAL   1   8.029   2.355   6.996
    4    HA   DCY   1           HA       DAL   1   6.531   2.788   4.940
    5    HB2  DCY   1           HB1      DAL   1   8.606   3.525   4.431
    6    HB3  DCY   1           HB2      DAL   1   8.890   4.110   6.064
    7    H    LEU   2           HN       LEU   2   7.084   5.685   6.937
    8    HA   LEU   2           HA       LEU   2   4.383   6.396   7.335
    9    HB2  LEU   2           HB2      LEU   2   6.685   7.392   8.266
   10    HB3  LEU   2           HB1      LEU   2   6.417   8.546   6.958
   11    HG   LEU   2           HG       LEU   2   3.944   8.541   7.975
   12   HD11  LEU   2          HD11      LEU   2   3.754   7.881  10.153
   13   HD12  LEU   2          HD12      LEU   2   5.384   8.419  10.560
   14   HD13  LEU   2          HD13      LEU   2   5.143   6.867   9.759
   15   HD21  LEU   2          HD21      LEU   2   5.113  10.589   7.776
   16   HD22  LEU   2          HD22      LEU   2   6.396  10.061   8.863
   17   HD23  LEU   2          HD23      LEU   2   4.801  10.450   9.506
   18    H    GLY   3           HN       GLY   3   3.827   5.634   5.028
   19    HA2  GLY   3           HA2      GLY   3   2.740   6.413   3.115
   20    HA3  GLY   3           HA1      GLY   3   3.532   7.986   3.300
   21    H    ALA   4           HN       CYS   4   6.119   6.345   3.879
   22    HA   ALA   4           HA       CYS   4   7.261   6.541   1.324
   23    HB2  ALA   4           HB2      CYS   4   8.832   4.712   2.738
   24    HB3  ALA   4           HB1      CYS   4   9.037   6.451   2.655
   25    H    THR   5           HN       THR   5   5.708   3.759   2.899
   26    HA   THR   5           HA       THR   5   6.636   1.857   0.977
   27    HB   THR   5           HB       THR   5   4.335   0.785   2.043
   28    HG1  THR   5           HG1      THR   5   4.503   2.934   3.295
   29   HG21  THR   5          HG21      THR   5   6.023  -0.109   3.811
   30   HG22  THR   5          HG22      THR   5   7.217   0.826   2.910
   31   HG23  THR   5          HG23      THR   5   6.323  -0.466   2.110
  Start of MODEL    9
    1    H1   DCY   1           HT1      DAL   1   7.476   1.828   6.777
    2    H2   DCY   1           HT2      DAL   1   6.173   2.675   7.464
    3    H3   DCY   1           HT3      DAL   1   7.745   3.313   7.552
    4    HA   DCY   1           HA       DAL   1   6.513   2.781   4.931
    5    HB2  DCY   1           HB1      DAL   1   8.573   3.517   4.381
    6    HB3  DCY   1           HB2      DAL   1   8.897   4.080   6.015
    7    H    LEU   2           HN       LEU   2   7.081   5.674   6.944
    8    HA   LEU   2           HA       LEU   2   4.381   6.389   7.333
    9    HB2  LEU   2           HB2      LEU   2   6.963   7.941   7.310
   10    HB3  LEU   2           HB1      LEU   2   5.416   8.767   7.503
   11    HG   LEU   2           HG       LEU   2   4.903   7.166   9.394
   12   HD11  LEU   2          HD11      LEU   2   7.808   6.458   8.907
   13   HD12  LEU   2          HD12      LEU   2   6.423   5.367   8.884
   14   HD13  LEU   2          HD13      LEU   2   6.957   6.081  10.405
   15   HD21  LEU   2          HD21      LEU   2   6.902   9.330   9.338
   16   HD22  LEU   2          HD22      LEU   2   7.035   8.270  10.741
   17   HD23  LEU   2          HD23      LEU   2   5.519   9.106  10.409
   18    H    GLY   3           HN       GLY   3   3.817   5.646   5.028
   19    HA2  GLY   3           HA2      GLY   3   2.738   6.439   3.118
   20    HA3  GLY   3           HA1      GLY   3   3.538   8.007   3.310
   21    H    ALA   4           HN       CYS   4   6.116   6.342   3.876
   22    HA   ALA   4           HA       CYS   4   7.244   6.540   1.312
   23    HB2  ALA   4           HB2      CYS   4   8.843   4.737   2.716
   24    HB3  ALA   4           HB1      CYS   4   9.020   6.479   2.647
   25    H    THR   5           HN       THR   5   5.733   3.743   2.914
   26    HA   THR   5           HA       THR   5   6.663   1.812   1.053
   27    HB   THR   5           HB       THR   5   5.867   0.959   3.106
   28    HG1  THR   5           HG1      THR   5   3.524   0.385   1.832
   29   HG21  THR   5          HG21      THR   5   4.472   2.341   4.229
   30   HG22  THR   5          HG22      THR   5   3.175   1.523   3.359
   31   HG23  THR   5          HG23      THR   5   3.832   3.039   2.742
  Start of MODEL   10
    1    H1   DCY   1           HT1      DAL   1   7.785   3.281   7.525
    2    H2   DCY   1           HT2      DAL   1   7.450   1.811   6.742
    3    H3   DCY   1           HT3      DAL   1   6.189   2.715   7.432
    4    HA   DCY   1           HA       DAL   1   6.609   2.798   4.880
    5    HB2  DCY   1           HB1      DAL   1   8.692   3.566   4.444
    6    HB3  DCY   1           HB2      DAL   1   8.909   4.164   6.084
    7    H    LEU   2           HN       LEU   2   7.031   5.636   7.006
    8    HA   LEU   2           HA       LEU   2   4.318   6.314   7.301
    9    HB2  LEU   2           HB2      LEU   2   6.621   7.323   8.289
   10    HB3  LEU   2           HB1      LEU   2   6.274   8.535   7.055
   11    HG   LEU   2           HG       LEU   2   4.214   7.609   9.071
   12   HD11  LEU   2          HD11      LEU   2   4.713   9.715  10.279
   13   HD12  LEU   2          HD12      LEU   2   6.055  10.020   9.176
   14   HD13  LEU   2          HD13      LEU   2   6.105   8.632  10.264
   15   HD21  LEU   2          HD21      LEU   2   3.372   8.658   6.993
   16   HD22  LEU   2          HD22      LEU   2   4.417  10.051   7.277
   17   HD23  LEU   2          HD23      LEU   2   3.093   9.701   8.389
   18    H    GLY   3           HN       GLY   3   3.796   5.635   4.980
   19    HA2  GLY   3           HA2      GLY   3   2.748   6.491   3.074
   20    HA3  GLY   3           HA1      GLY   3   3.592   8.032   3.296
   21    H    ALA   4           HN       CYS   4   6.154   6.405   3.853
   22    HA   ALA   4           HA       CYS   4   7.274   6.530   1.286
   23    HB2  ALA   4           HB2      CYS   4   8.850   4.726   2.721
   24    HB3  ALA   4           HB1      CYS   4   9.054   6.465   2.624
   25    H    THR   5           HN       THR   5   5.711   3.795   2.940
   26    HA   THR   5           HA       THR   5   6.428   2.043   0.704
   27    HB   THR   5           HB       THR   5   5.233   0.312   2.189
   28    HG1  THR   5           HG1      THR   5   5.685   1.425   4.473
   29   HG21  THR   5          HG21      THR   5   7.863   1.539   2.365
   30   HG22  THR   5          HG22      THR   5   7.416  -0.164   2.461
   31   HG23  THR   5          HG23      THR   5   7.373   0.841   3.909
  Start of MODEL   11
    1    H1   DCY   1           HT1      DAL   1   7.906   2.113   6.827
    2    H2   DCY   1           HT2      DAL   1   6.253   2.275   7.182
    3    H3   DCY   1           HT3      DAL   1   7.350   3.478   7.668
    4    HA   DCY   1           HA       DAL   1   6.589   2.792   4.884
    5    HB2  DCY   1           HB1      DAL   1   8.654   3.558   4.382
    6    HB3  DCY   1           HB2      DAL   1   8.924   4.144   6.018
    7    H    LEU   2           HN       LEU   2   7.021   5.625   7.024
    8    HA   LEU   2           HA       LEU   2   4.306   6.293   7.308
    9    HB2  LEU   2           HB2      LEU   2   6.817   7.977   7.365
   10    HB3  LEU   2           HB1      LEU   2   5.218   8.643   7.696
   11    HG   LEU   2           HG       LEU   2   6.353   6.250   9.163
   12   HD11  LEU   2          HD11      LEU   2   6.306   8.291  10.981
   13   HD12  LEU   2          HD12      LEU   2   6.786   9.152   9.518
   14   HD13  LEU   2          HD13      LEU   2   7.747   7.791  10.096
   15   HD21  LEU   2          HD21      LEU   2   3.831   7.806   9.199
   16   HD22  LEU   2          HD22      LEU   2   4.514   7.447  10.785
   17   HD23  LEU   2          HD23      LEU   2   4.126   6.133   9.674
   18    H    GLY   3           HN       GLY   3   3.804   5.647   4.968
   19    HA2  GLY   3           HA2      GLY   3   2.749   6.545   3.081
   20    HA3  GLY   3           HA1      GLY   3   3.610   8.073   3.317
   21    H    ALA   4           HN       CYS   4   6.142   6.370   3.849
   22    HA   ALA   4           HA       CYS   4   7.245   6.523   1.265
   23    HB2  ALA   4           HB2      CYS   4   8.852   4.743   2.684
   24    HB3  ALA   4           HB1      CYS   4   9.028   6.484   2.593
   25    H    THR   5           HN       THR   5   5.747   3.762   2.951
   26    HA   THR   5           HA       THR   5   6.596   1.866   0.961
   27    HB   THR   5           HB       THR   5   4.581   0.596   2.217
   28    HG1  THR   5           HG1      THR   5   5.193   1.620   4.493
   29   HG21  THR   5          HG21      THR   5   6.257  -0.310   3.703
   30   HG22  THR   5          HG22      THR   5   7.264   1.126   3.516
   31   HG23  THR   5          HG23      THR   5   7.032   0.030   2.154
  Start of MODEL   12
    1    H1   DCY   1           HT1      DAL   1   7.620   1.903   6.815
    2    H2   DCY   1           HT2      DAL   1   6.158   2.537   7.405
    3    H3   DCY   1           HT3      DAL   1   7.612   3.386   7.638
    4    HA   DCY   1           HA       DAL   1   6.527   2.787   4.948
    5    HB2  DCY   1           HB1      DAL   1   8.599   3.520   4.427
    6    HB3  DCY   1           HB2      DAL   1   8.893   4.106   6.059
    7    H    LEU   2           HN       LEU   2   7.087   5.693   6.936
    8    HA   LEU   2           HA       LEU   2   4.384   6.400   7.335
    9    HB2  LEU   2           HB2      LEU   2   6.841   8.165   7.120
   10    HB3  LEU   2           HB1      LEU   2   5.269   8.690   7.728
   11    HG   LEU   2           HG       LEU   2   6.883   6.407   8.900
   12   HD11  LEU   2          HD11      LEU   2   7.280   9.204   9.151
   13   HD12  LEU   2          HD12      LEU   2   8.026   7.924  10.107
   14   HD13  LEU   2          HD13      LEU   2   6.522   8.668  10.650
   15   HD21  LEU   2          HD21      LEU   2   5.112   7.254  10.803
   16   HD22  LEU   2          HD22      LEU   2   4.801   5.917   9.697
   17   HD23  LEU   2          HD23      LEU   2   4.178   7.525   9.332
   18    H    GLY   3           HN       GLY   3   3.831   5.633   5.034
   19    HA2  GLY   3           HA2      GLY   3   2.743   6.400   3.119
   20    HA3  GLY   3           HA1      GLY   3   3.529   7.977   3.298
   21    H    ALA   4           HN       CYS   4   6.125   6.350   3.878
   22    HA   ALA   4           HA       CYS   4   7.264   6.541   1.326
   23    HB2  ALA   4           HB2      CYS   4   8.834   4.708   2.738
   24    HB3  ALA   4           HB1      CYS   4   9.041   6.445   2.656
   25    H    THR   5           HN       THR   5   5.717   3.754   2.901
   26    HA   THR   5           HA       THR   5   6.621   1.875   0.933
   27    HB   THR   5           HB       THR   5   4.758   0.456   1.963
   28    HG1  THR   5           HG1      THR   5   4.036   1.352   3.985
   29   HG21  THR   5          HG21      THR   5   7.210   1.525   3.224
   30   HG22  THR   5          HG22      THR   5   6.730  -0.146   2.930
   31   HG23  THR   5          HG23      THR   5   6.087   0.723   4.323
  Start of MODEL   13
    1    H1   DCY   1           HT1      DAL   1   7.491   3.416   7.689
    2    H2   DCY   1           HT2      DAL   1   7.729   1.969   6.833
    3    H3   DCY   1           HT3      DAL   1   6.168   2.416   7.332
    4    HA   DCY   1           HA       DAL   1   6.552   2.800   4.943
    5    HB2  DCY   1           HB1      DAL   1   8.638   3.540   4.470
    6    HB3  DCY   1           HB2      DAL   1   8.887   4.148   6.101
    7    H    LEU   2           HN       LEU   2   7.085   5.700   6.938
    8    HA   LEU   2           HA       LEU   2   4.374   6.389   7.330
    9    HB2  LEU   2           HB2      LEU   2   6.984   7.668   7.671
   10    HB3  LEU   2           HB1      LEU   2   5.731   8.807   7.180
   11    HG   LEU   2           HG       LEU   2   5.851   8.580   9.648
   12   HD11  LEU   2          HD11      LEU   2   3.287   7.228   9.055
   13   HD12  LEU   2          HD12      LEU   2   3.621   8.656   8.075
   14   HD13  LEU   2          HD13      LEU   2   3.588   8.782   9.833
   15   HD21  LEU   2          HD21      LEU   2   6.236   6.532  10.512
   16   HD22  LEU   2          HD22      LEU   2   5.977   5.781   8.936
   17   HD23  LEU   2          HD23      LEU   2   4.611   6.059  10.017
   18    H    GLY   3           HN       GLY   3   3.828   5.629   5.030
   19    HA2  GLY   3           HA2      GLY   3   2.746   6.400   3.112
   20    HA3  GLY   3           HA1      GLY   3   3.532   7.975   3.296
   21    H    ALA   4           HN       CYS   4   6.127   6.345   3.878
   22    HA   ALA   4           HA       CYS   4   7.271   6.539   1.327
   23    HB2  ALA   4           HB2      CYS   4   8.827   4.695   2.751
   24    HB3  ALA   4           HB1      CYS   4   9.049   6.430   2.655
   25    H    THR   5           HN       THR   5   5.697   3.763   2.890
   26    HA   THR   5           HA       THR   5   6.635   1.763   1.151
   27    HB   THR   5           HB       THR   5   4.126   0.906   1.799
   28    HG1  THR   5           HG1      THR   5   3.820   2.969   2.859
   29   HG21  THR   5          HG21      THR   5   5.249  -0.096   3.813
   30   HG22  THR   5          HG22      THR   5   6.647   0.926   3.478
   31   HG23  THR   5          HG23      THR   5   6.155  -0.305   2.315
  Start of MODEL   14
    1    H1   DCY   1           HT1      DAL   1   6.400   2.054   7.076
    2    H2   DCY   1           HT2      DAL   1   7.050   3.479   7.736
    3    H3   DCY   1           HT3      DAL   1   8.064   2.360   6.958
    4    HA   DCY   1           HA       DAL   1   6.564   2.785   4.919
    5    HB2  DCY   1           HB1      DAL   1   8.622   3.538   4.382
    6    HB3  DCY   1           HB2      DAL   1   8.924   4.122   6.012
    7    H    LEU   2           HN       LEU   2   7.044   5.653   7.001
    8    HA   LEU   2           HA       LEU   2   4.329   6.328   7.317
    9    HB2  LEU   2           HB2      LEU   2   5.551   8.764   7.338
   10    HB3  LEU   2           HB1      LEU   2   5.529   7.663   8.716
   11    HG   LEU   2           HG       LEU   2   7.665   7.333   6.642
   12   HD11  LEU   2          HD11      LEU   2   7.296   9.662   8.419
   13   HD12  LEU   2          HD12      LEU   2   8.287   9.497   6.970
   14   HD13  LEU   2          HD13      LEU   2   8.886   8.904   8.520
   15   HD21  LEU   2          HD21      LEU   2   7.952   7.156   9.629
   16   HD22  LEU   2          HD22      LEU   2   8.809   6.258   8.376
   17   HD23  LEU   2          HD23      LEU   2   7.134   5.860   8.756
   18    H    GLY   3           HN       GLY   3   3.819   5.639   4.991
   19    HA2  GLY   3           HA2      GLY   3   2.748   6.489   3.094
   20    HA3  GLY   3           HA1      GLY   3   3.584   8.034   3.307
   21    H    ALA   4           HN       CYS   4   6.144   6.371   3.854
   22    HA   ALA   4           HA       CYS   4   7.254   6.527   1.280
   23    HB2  ALA   4           HB2      CYS   4   8.848   4.729   2.694
   24    HB3  ALA   4           HB1      CYS   4   9.036   6.471   2.609
   25    H    THR   5           HN       THR   5   5.731   3.767   2.929
   26    HA   THR   5           HA       THR   5   6.640   1.753   1.192
   27    HB   THR   5           HB       THR   5   5.530   1.280   3.339
   28    HG1  THR   5           HG1      THR   5   4.843   0.206   0.929
   29   HG21  THR   5          HG21      THR   5   3.166   2.501   1.909
   30   HG22  THR   5          HG22      THR   5   3.845   2.953   3.472
   31   HG23  THR   5          HG23      THR   5   2.970   1.431   3.298
  Start of MODEL   15
    1    H1   DCY   1           HT1      DAL   1   8.122   2.837   7.193
    2    H2   DCY   1           HT2      DAL   1   6.803   1.806   6.904
    3    H3   DCY   1           HT3      DAL   1   6.573   3.278   7.722
    4    HA   DCY   1           HA       DAL   1   6.485   2.767   4.951
    5    HB2  DCY   1           HB1      DAL   1   8.507   3.492   4.300
    6    HB3  DCY   1           HB2      DAL   1   8.920   4.023   5.925
    7    H    LEU   2           HN       LEU   2   7.076   5.666   6.971
    8    HA   LEU   2           HA       LEU   2   4.372   6.373   7.328
    9    HB2  LEU   2           HB2      LEU   2   6.457   7.349   8.487
   10    HB3  LEU   2           HB1      LEU   2   6.631   8.368   7.062
   11    HG   LEU   2           HG       LEU   2   5.380   9.442   8.978
   12   HD11  LEU   2          HD11      LEU   2   3.627   9.102   6.541
   13   HD12  LEU   2          HD12      LEU   2   5.122  10.041   6.510
   14   HD13  LEU   2          HD13      LEU   2   3.798  10.522   7.571
   15   HD21  LEU   2          HD21      LEU   2   4.132   7.135   9.376
   16   HD22  LEU   2          HD22      LEU   2   2.987   7.802   8.210
   17   HD23  LEU   2          HD23      LEU   2   3.318   8.664   9.712
   18    H    GLY   3           HN       GLY   3   3.784   5.672   5.038
   19    HA2  GLY   3           HA2      GLY   3   2.736   6.483   3.117
   20    HA3  GLY   3           HA1      GLY   3   3.559   8.035   3.322
   21    H    ALA   4           HN       CYS   4   6.114   6.330   3.873
   22    HA   ALA   4           HA       CYS   4   7.219   6.534   1.297
   23    HB2  ALA   4           HB2      CYS   4   8.852   4.755   2.677
   24    HB3  ALA   4           HB1      CYS   4   9.000   6.500   2.622
   25    H    THR   5           HN       THR   5   5.774   3.709   2.932
   26    HA   THR   5           HA       THR   5   6.685   1.784   1.075
   27    HB   THR   5           HB       THR   5   5.722   1.218   3.292
   28    HG1  THR   5           HG1      THR   5   5.140   0.100   0.912
   29   HG21  THR   5          HG21      THR   5   2.945   1.322   2.445
   30   HG22  THR   5          HG22      THR   5   3.669   2.930   2.463
   31   HG23  THR   5          HG23      THR   5   3.684   1.939   3.922