*HEADER    ANTIBIOTIC                              09-MAR-19   6QYS              
*TITLE     SOLUTION NMR OF SYNTHETIC ANALOGUES OF NISIN AND MUTACIN RING A AND   
*TITLE    2 RING B - NISIN RING B                                                
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: DBB-PRO-GLY-CYS-LYS;                                       
*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   2   15-NOV-23 6QYS    1
*REVDAT   1   11-SEP-19 6QYS    0                                                
# Restraints file 1: dihe_1.tbl

!phi
!predictions
assign (resid    1 and name C    ) (resid    2 and name N    )
       (resid    2 and name CA   ) (resid    2 and name C    )    1.0  -62.7    30.0 2
!calc
assign (resid    2 and name C    ) (resid    3 and name N    )
       (resid    3 and name CA   ) (resid    3 and name C    )    1.0  -74.3    60.0 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    60.0 2
# Restraints file 2: noe_NisB_v2.tbl
set echo=false end

set wrnlev=0 end

!Interresidue
!i-i+1
assign (resid 2 and name HB1 )((resid 3 and name HN) or (resid 5 and name HN)) 3.6 1.8 1.4
assign (resid 2 and name HB2 )((resid 3 and name HN) or (resid 5 and name HN)) 3.6 1.8 1.4
assign (resid 4 and name HN  )((resid 3 and name HN) or (resid 5 and name HN)) 2.9 1.1 0.7
assign ((resid 3 and name HN) or (resid 5 and name HN))(resid 4 and name HB# ) 2.9 1.1 0.7
assign (resid 2 and name HA  )((resid 3 and name HN) or (resid 5 and name HN)) 2.3 0.5 0.9
assign ((resid 3 and name HN) or (resid 5 and name HN))(resid 4 and name HA  ) 2.3 0.5 0.8
assign (resid 4 and name HN  )(resid 3 and name HA2 ) 3.6 1.8 1.4
assign (resid 4 and name HN  )(resid 3 and name HA1 ) 3.6 1.8 1.4
assign (resid 5 and name HG# )(resid 4 and name HA  ) 3.6 1.8 2.8 
assign (resid 5 and name HB1 )(resid 4 and name HA  ) 3.6 1.8 2.9 
assign (resid 1 and name HG# )(resid 2 and name HA  ) 3.6 1.8 2.9 
assign (resid 1 and name HG# )(resid 2 and name HD# ) 3.6 1.8 1.4
assign (resid 2 and name HA  )(resid 1 and name HB1 ) 3.6 1.8 2.6 
assign (resid 2 and name HA  )(resid 1 and name HA  ) 2.3 0.5 2.7
assign (resid 4 and name HA  )(resid 3 and name HA1 ) 3.6 1.8 1.4
!i-i+2
assign (resid 1 and name HT# )(resid 3 and name HA1 ) 3.6 1.8 2.4 
assign ((resid 3 and name HN) or (resid 5 and name HN))(resid 1 and name HA  ) 3.6 1.8 1.4
assign (resid 2 and name HA  )(resid 4 and name HN  ) 3.6 1.8 1.4
!i-i+3
assign (resid 1 and name HG# )(resid 4 and name HN  ) 3.6 1.8 1.4
assign (resid 4 and name HN  )(resid 1 and name HA  ) 2.9 1.1 0.8
assign (resid 1 and name HG# )(resid 4 and name HA  ) 2.9 1.1 1.3
assign (resid 1 and name HG# )(resid 4 and name HB1 ) 3.6 1.8 1.4
!i-i+4
assign (resid 1 and name HG# )((resid 3 and name HN) or (resid 5 and name HN)) 3.6 1.8 1.7
assign ((resid 3 and name HN) or (resid 5 and name HN))(resid 1 and name HT# ) 3.6 1.8 1.4
assign (resid 5 and name HE# )(resid 1 and name HT# ) 3.6 1.8 1.7
set echo=true end

set wrnlev=5 end
  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1    H    DBB   1           HT1      DBB   1   7.966   5.175   4.410
    2    H2   DBB   1           HT2      DBB   1   8.934   3.971   3.699
    3    HA   DBB   1           HA       DBB   1   6.084   4.445   3.415
    4    HB2  DBB   1           HB1      DBB   1   7.433   1.842   2.797
    5    HG1  DBB   1           HG1      DBB   1   5.126   3.046   1.767
    6    HG2  DBB   1           HG2      DBB   1   4.516   1.894   2.958
    7    HG3  DBB   1           HG3      DBB   1   5.553   1.340   1.646
    8    HT3  DBB   1           HT3      DBB   1   7.884   3.580   4.977
    9    HA   PRO   2           HA       PRO   2   7.220   6.749   3.078
   10    HB2  PRO   2           HB2      PRO   2   5.748   8.124   0.923
   11    HB3  PRO   2           HB1      PRO   2   7.138   8.681   1.870
   12    HG2  PRO   2           HG2      PRO   2   7.332   7.998  -0.721
   13    HG3  PRO   2           HG1      PRO   2   8.655   7.768   0.433
   14    HD2  PRO   2           HD2      PRO   2   6.763   5.732  -0.693
   15    HD3  PRO   2           HD1      PRO   2   8.490   5.571  -0.299
   16    H    GLY   3           HN       GLY   3   4.874   5.261   0.952
   17    HA2  GLY   3           HA2      GLY   3   2.443   6.117   1.922
   18    HA3  GLY   3           HA1      GLY   3   2.775   4.483   1.355
   19    H    CYS   4           HN       CYS   4   4.614   3.653   3.178
   20    HA   CYS   4           HA       CYS   4   3.584   2.252   5.054
   21    HB2  CYS   4           HB2      CYS   4   5.901   4.132   5.401
   22    HB3  CYS   4           HB1      CYS   4   5.387   3.096   6.716
   23    H    LYS   5           HN       LYS   5   4.695   4.817   7.019
   24    HA   LYS   5           HA       LYS   5   2.226   4.923   8.464
   25    HB2  LYS   5           HB2      LYS   5   3.926   7.034   9.272
   26    HB3  LYS   5           HB1      LYS   5   3.694   5.475  10.065
   27    HG2  LYS   5           HG2      LYS   5   5.433   4.473   8.638
   28    HG3  LYS   5           HG1      LYS   5   5.662   6.021   7.822
   29    HD2  LYS   5           HD2      LYS   5   6.594   7.034   9.728
   30    HD3  LYS   5           HD1      LYS   5   5.919   5.819  10.815
   31    HE2  LYS   5           HE2      LYS   5   7.820   4.874   8.716
   32    HE3  LYS   5           HE1      LYS   5   8.492   5.772  10.078
   33    HZ1  LYS   5           HZ1      LYS   5   6.584   3.581  10.554
   34    HZ2  LYS   5           HZ2      LYS   5   7.791   4.198  11.580
   35    HZ3  LYS   5           HZ3      LYS   5   8.215   3.227  10.254
  Start of MODEL    2
    1    H    DBB   1           HT1      DBB   1   8.783   3.438   3.959
    2    H2   DBB   1           HT2      DBB   1   7.702   4.217   5.015
    3    HA   DBB   1           HA       DBB   1   6.097   4.433   3.412
    4    HB2  DBB   1           HB1      DBB   1   7.455   1.836   2.772
    5    HG1  DBB   1           HG1      DBB   1   5.158   2.998   1.712
    6    HG2  DBB   1           HG2      DBB   1   4.533   1.891   2.936
    7    HG3  DBB   1           HG3      DBB   1   5.573   1.286   1.648
    8    HT3  DBB   1           HT3      DBB   1   8.477   5.096   3.783
    9    HA   PRO   2           HA       PRO   2   7.232   6.706   3.071
   10    HB2  PRO   2           HB2      PRO   2   5.734   8.171   1.001
   11    HB3  PRO   2           HB1      PRO   2   7.173   8.666   1.908
   12    HG2  PRO   2           HG2      PRO   2   7.246   8.046  -0.709
   13    HG3  PRO   2           HG1      PRO   2   8.609   7.758   0.387
   14    HD2  PRO   2           HD2      PRO   2   6.622   5.792  -0.705
   15    HD3  PRO   2           HD1      PRO   2   8.361   5.584  -0.392
   16    H    GLY   3           HN       GLY   3   4.871   5.274   0.960
   17    HA2  GLY   3           HA2      GLY   3   2.447   6.129   1.941
   18    HA3  GLY   3           HA1      GLY   3   2.774   4.498   1.359
   19    H    CYS   4           HN       CYS   4   4.623   3.645   3.166
   20    HA   CYS   4           HA       CYS   4   3.592   2.239   5.041
   21    HB2  CYS   4           HB2      CYS   4   5.916   4.112   5.412
   22    HB3  CYS   4           HB1      CYS   4   5.398   3.055   6.709
   23    H    LYS   5           HN       LYS   5   4.692   4.813   7.021
   24    HA   LYS   5           HA       LYS   5   3.378   5.307   9.010
   25    HB2  LYS   5           HB2      LYS   5   2.673   7.353   6.905
   26    HB3  LYS   5           HB1      LYS   5   2.880   7.611   8.638
   27    HG2  LYS   5           HG2      LYS   5   5.219   7.307   8.525
   28    HG3  LYS   5           HG1      LYS   5   5.130   6.526   6.946
   29    HD2  LYS   5           HD2      LYS   5   4.569   8.595   5.861
   30    HD3  LYS   5           HD1      LYS   5   4.338   9.411   7.408
   31    HE2  LYS   5           HE2      LYS   5   6.978   8.175   7.191
   32    HE3  LYS   5           HE1      LYS   5   6.693   9.373   5.929
   33    HZ1  LYS   5           HZ1      LYS   5   6.042   9.945   8.751
   34    HZ2  LYS   5           HZ2      LYS   5   6.321  11.038   7.479
   35    HZ3  LYS   5           HZ3      LYS   5   7.615  10.170   8.157
  Start of MODEL    3
    1    H    DBB   1           HT1      DBB   1   8.368   3.362   4.448
    2    H2   DBB   1           HT2      DBB   1   7.820   4.966   4.572
    3    HA   DBB   1           HA       DBB   1   6.092   4.448   3.375
    4    HB2  DBB   1           HB1      DBB   1   7.422   1.828   2.737
    5    HG1  DBB   1           HG1      DBB   1   5.074   2.960   1.761
    6    HG2  DBB   1           HG2      DBB   1   4.512   1.879   3.037
    7    HG3  DBB   1           HG3      DBB   1   5.493   1.249   1.716
    8    HT3  DBB   1           HT3      DBB   1   8.873   4.519   3.316
    9    HA   PRO   2           HA       PRO   2   7.279   6.643   2.982
   10    HB2  PRO   2           HB2      PRO   2   5.853   8.253   0.989
   11    HB3  PRO   2           HB1      PRO   2   7.385   8.591   1.812
   12    HG2  PRO   2           HG2      PRO   2   7.216   7.984  -0.819
   13    HG3  PRO   2           HG1      PRO   2   8.629   7.609   0.181
   14    HD2  PRO   2           HD2      PRO   2   6.445   5.777  -0.757
   15    HD3  PRO   2           HD1      PRO   2   8.184   5.452  -0.561
   16    H    GLY   3           HN       GLY   3   4.879   5.125   1.079
   17    HA2  GLY   3           HA2      GLY   3   2.493   6.218   2.074
   18    HA3  GLY   3           HA1      GLY   3   2.705   4.587   1.436
   19    H    CYS   4           HN       CYS   4   4.630   3.679   3.191
   20    HA   CYS   4           HA       CYS   4   3.666   2.215   5.041
   21    HB2  CYS   4           HB2      CYS   4   5.937   4.146   5.399
   22    HB3  CYS   4           HB1      CYS   4   5.459   3.096   6.719
   23    H    LYS   5           HN       LYS   5   4.664   4.971   6.939
   24    HA   LYS   5           HA       LYS   5   2.616   4.843   8.771
   25    HB2  LYS   5           HB2      LYS   5   3.293   7.582   8.545
   26    HB3  LYS   5           HB1      LYS   5   3.935   6.403   9.689
   27    HG2  LYS   5           HG2      LYS   5   5.729   5.814   8.218
   28    HG3  LYS   5           HG1      LYS   5   5.000   6.692   6.873
   29    HD2  LYS   5           HD2      LYS   5   5.216   8.793   8.322
   30    HD3  LYS   5           HD1      LYS   5   6.260   7.834   9.371
   31    HE2  LYS   5           HE2      LYS   5   7.769   8.870   7.880
   32    HE3  LYS   5           HE1      LYS   5   7.558   7.252   7.208
   33    HZ1  LYS   5           HZ1      LYS   5   7.211   8.532   5.368
   34    HZ2  LYS   5           HZ2      LYS   5   6.525   9.820   6.239
   35    HZ3  LYS   5           HZ3      LYS   5   5.618   8.415   5.939
  Start of MODEL    4
    1    H    DBB   1           HT1      DBB   1   8.943   3.984   3.599
    2    H2   DBB   1           HT2      DBB   1   7.931   3.637   4.920
    3    HA   DBB   1           HA       DBB   1   6.077   4.428   3.401
    4    HB2  DBB   1           HB1      DBB   1   7.464   1.839   2.786
    5    HG1  DBB   1           HG1      DBB   1   5.158   2.970   1.723
    6    HG2  DBB   1           HG2      DBB   1   4.539   1.878   2.962
    7    HG3  DBB   1           HG3      DBB   1   5.580   1.259   1.681
    8    HT3  DBB   1           HT3      DBB   1   7.999   5.212   4.289
    9    HA   PRO   2           HA       PRO   2   7.242   6.722   3.048
   10    HB2  PRO   2           HB2      PRO   2   5.747   8.148   0.944
   11    HB3  PRO   2           HB1      PRO   2   7.177   8.665   1.856
   12    HG2  PRO   2           HG2      PRO   2   7.280   8.005  -0.746
   13    HG3  PRO   2           HG1      PRO   2   8.630   7.728   0.366
   14    HD2  PRO   2           HD2      PRO   2   6.647   5.754  -0.716
   15    HD3  PRO   2           HD1      PRO   2   8.381   5.545  -0.389
   16    H    GLY   3           HN       GLY   3   4.871   5.243   0.979
   17    HA2  GLY   3           HA2      GLY   3   2.457   6.148   1.974
   18    HA3  GLY   3           HA1      GLY   3   2.758   4.517   1.377
   19    H    CYS   4           HN       CYS   4   4.620   3.641   3.168
   20    HA   CYS   4           HA       CYS   4   3.606   2.229   5.042
   21    HB2  CYS   4           HB2      CYS   4   5.916   4.117   5.411
   22    HB3  CYS   4           HB1      CYS   4   5.404   3.068   6.716
   23    H    LYS   5           HN       LYS   5   4.683   4.840   7.003
   24    HA   LYS   5           HA       LYS   5   3.322   5.260   9.007
   25    HB2  LYS   5           HB2      LYS   5   2.884   7.360   6.875
   26    HB3  LYS   5           HB1      LYS   5   2.767   7.603   8.617
   27    HG2  LYS   5           HG2      LYS   5   4.949   8.299   8.255
   28    HG3  LYS   5           HG1      LYS   5   5.217   6.588   8.592
   29    HD2  LYS   5           HD2      LYS   5   6.283   6.516   6.599
   30    HD3  LYS   5           HD1      LYS   5   4.680   6.618   5.869
   31    HE2  LYS   5           HE2      LYS   5   6.315   8.355   5.034
   32    HE3  LYS   5           HE1      LYS   5   4.828   9.021   5.708
   33    HZ1  LYS   5           HZ1      LYS   5   5.903   9.867   7.484
   34    HZ2  LYS   5           HZ2      LYS   5   7.237   9.840   6.432
   35    HZ3  LYS   5           HZ3      LYS   5   7.022   8.597   7.570
  Start of MODEL    5
    1    H    DBB   1           HT1      DBB   1   8.463   3.306   4.300
    2    H2   DBB   1           HT2      DBB   1   7.787   4.820   4.670
    3    HA   DBB   1           HA       DBB   1   6.090   4.444   3.375
    4    HB2  DBB   1           HB1      DBB   1   7.408   1.828   2.699
    5    HG1  DBB   1           HG1      DBB   1   5.057   2.978   1.747
    6    HG2  DBB   1           HG2      DBB   1   4.500   1.877   3.009
    7    HG3  DBB   1           HG3      DBB   1   5.478   1.268   1.674
    8    HT3  DBB   1           HT3      DBB   1   8.815   4.650   3.328
    9    HA   PRO   2           HA       PRO   2   7.258   6.616   3.022
   10    HB2  PRO   2           HB2      PRO   2   5.874   8.312   1.083
   11    HB3  PRO   2           HB1      PRO   2   7.427   8.581   1.893
   12    HG2  PRO   2           HG2      PRO   2   7.187   8.044  -0.756
   13    HG3  PRO   2           HG1      PRO   2   8.618   7.642   0.206
   14    HD2  PRO   2           HD2      PRO   2   6.411   5.839  -0.733
   15    HD3  PRO   2           HD1      PRO   2   8.149   5.501  -0.561
   16    H    GLY   3           HN       GLY   3   4.885   5.101   1.114
   17    HA2  GLY   3           HA2      GLY   3   2.490   6.215   2.085
   18    HA3  GLY   3           HA1      GLY   3   2.700   4.587   1.439
   19    H    CYS   4           HN       CYS   4   4.624   3.676   3.187
   20    HA   CYS   4           HA       CYS   4   3.659   2.200   5.030
   21    HB2  CYS   4           HB2      CYS   4   5.939   4.120   5.394
   22    HB3  CYS   4           HB1      CYS   4   5.463   3.056   6.702
   23    H    LYS   5           HN       LYS   5   4.662   5.007   6.867
   24    HA   LYS   5           HA       LYS   5   2.401   4.843   8.574
   25    HB2  LYS   5           HB2      LYS   5   4.212   7.241   8.365
   26    HB3  LYS   5           HB1      LYS   5   3.384   6.607   9.788
   27    HG2  LYS   5           HG2      LYS   5   5.292   5.506  10.273
   28    HG3  LYS   5           HG1      LYS   5   4.940   4.467   8.891
   29    HD2  LYS   5           HD2      LYS   5   6.184   5.970   7.409
   30    HD3  LYS   5           HD1      LYS   5   6.497   7.066   8.755
   31    HE2  LYS   5           HE2      LYS   5   7.655   4.357   8.208
   32    HE3  LYS   5           HE1      LYS   5   8.460   5.827   8.759
   33    HZ1  LYS   5           HZ1      LYS   5   6.805   3.938  10.314
   34    HZ2  LYS   5           HZ2      LYS   5   7.060   5.529  10.853
   35    HZ3  LYS   5           HZ3      LYS   5   8.380   4.481  10.635
  Start of MODEL    6
    1    H    DBB   1           HT1      DBB   1   8.404   3.347   4.429
    2    H2   DBB   1           HT2      DBB   1   7.825   4.933   4.615
    3    HA   DBB   1           HA       DBB   1   6.105   4.444   3.397
    4    HB2  DBB   1           HB1      DBB   1   7.446   1.839   2.734
    5    HG1  DBB   1           HG1      DBB   1   5.534   1.273   1.675
    6    HG2  DBB   1           HG2      DBB   1   5.115   2.984   1.734
    7    HG3  DBB   1           HG3      DBB   1   4.531   1.888   2.988
    8    HT3  DBB   1           HT3      DBB   1   8.876   4.552   3.334
    9    HA   PRO   2           HA       PRO   2   7.250   6.622   3.042
   10    HB2  PRO   2           HB2      PRO   2   5.997   8.550   1.540
   11    HB3  PRO   2           HB1      PRO   2   7.754   8.319   1.587
   12    HG2  PRO   2           HG2      PRO   2   5.792   7.498  -0.477
   13    HG3  PRO   2           HG1      PRO   2   7.467   8.043  -0.658
   14    HD2  PRO   2           HD2      PRO   2   6.680   5.397  -0.810
   15    HD3  PRO   2           HD1      PRO   2   8.319   5.922  -0.373
   16    H    GLY   3           HN       GLY   3   4.876   5.158   1.068
   17    HA2  GLY   3           HA2      GLY   3   2.472   6.197   2.051
   18    HA3  GLY   3           HA1      GLY   3   2.715   4.568   1.419
   19    H    CYS   4           HN       CYS   4   4.632   3.676   3.178
   20    HA   CYS   4           HA       CYS   4   3.651   2.213   5.032
   21    HB2  CYS   4           HB2      CYS   4   5.939   4.127   5.401
   22    HB3  CYS   4           HB1      CYS   4   5.450   3.066   6.707
   23    H    LYS   5           HN       LYS   5   4.684   4.955   6.916
   24    HA   LYS   5           HA       LYS   5   3.646   6.008   8.677
   25    HB2  LYS   5           HB2      LYS   5   1.330   6.208   6.744
   26    HB3  LYS   5           HB1      LYS   5   1.746   7.323   8.047
   27    HG2  LYS   5           HG2      LYS   5   3.723   6.765   5.848
   28    HG3  LYS   5           HG1      LYS   5   2.432   7.942   5.604
   29    HD2  LYS   5           HD2      LYS   5   3.290   9.414   7.154
   30    HD3  LYS   5           HD1      LYS   5   3.999   8.131   8.135
   31    HE2  LYS   5           HE2      LYS   5   5.942   8.094   6.926
   32    HE3  LYS   5           HE1      LYS   5   5.120   8.444   5.405
   33    HZ1  LYS   5           HZ1      LYS   5   4.754  10.701   6.870
   34    HZ2  LYS   5           HZ2      LYS   5   5.918  10.491   5.652
   35    HZ3  LYS   5           HZ3      LYS   5   6.333  10.241   7.279
  Start of MODEL    7
    1    H    DBB   1           HT1      DBB   1   8.421   3.135   3.997
    2    H2   DBB   1           HT2      DBB   1   7.899   4.698   4.410
    3    HA   DBB   1           HA       DBB   1   6.050   4.410   3.303
    4    HB2  DBB   1           HB1      DBB   1   7.210   1.802   2.324
    5    HG1  DBB   1           HG1      DBB   1   4.825   3.106   1.689
    6    HG2  DBB   1           HG2      DBB   1   4.348   1.890   2.876
    7    HG3  DBB   1           HG3      DBB   1   5.192   1.405   1.409
    8    HT3  DBB   1           HT3      DBB   1   8.801   4.448   2.992
    9    HA   PRO   2           HA       PRO   2   7.280   6.472   2.992
   10    HB2  PRO   2           HB2      PRO   2   6.226   8.656   1.721
   11    HB3  PRO   2           HB1      PRO   2   7.939   8.207   1.634
   12    HG2  PRO   2           HG2      PRO   2   5.786   7.851  -0.365
   13    HG3  PRO   2           HG1      PRO   2   7.515   8.147  -0.600
   14    HD2  PRO   2           HD2      PRO   2   6.270   5.664  -0.866
   15    HD3  PRO   2           HD1      PRO   2   8.011   5.908  -0.611
   16    H    GLY   3           HN       GLY   3   4.823   4.977   1.409
   17    HA2  GLY   3           HA2      GLY   3   2.538   6.366   2.490
   18    HA3  GLY   3           HA1      GLY   3   2.556   4.791   1.690
   19    H    CYS   4           HN       CYS   4   4.589   3.680   3.218
   20    HA   CYS   4           HA       CYS   4   3.708   2.075   4.958
   21    HB2  CYS   4           HB2      CYS   4   6.057   3.887   5.320
   22    HB3  CYS   4           HB1      CYS   4   5.651   2.722   6.567
   23    H    LYS   5           HN       LYS   5   4.266   5.403   6.084
   24    HA   LYS   5           HA       LYS   5   3.195   5.173   8.626
   25    HB2  LYS   5           HB2      LYS   5   3.408   7.448   6.680
   26    HB3  LYS   5           HB1      LYS   5   2.575   7.668   8.218
   27    HG2  LYS   5           HG2      LYS   5   4.505   7.601   9.413
   28    HG3  LYS   5           HG1      LYS   5   5.162   6.281   8.445
   29    HD2  LYS   5           HD2      LYS   5   4.917   8.974   7.166
   30    HD3  LYS   5           HD1      LYS   5   6.220   8.722   8.329
   31    HE2  LYS   5           HE2      LYS   5   5.777   6.647   6.217
   32    HE3  LYS   5           HE1      LYS   5   6.570   8.154   5.760
   33    HZ1  LYS   5           HZ1      LYS   5   8.085   7.765   7.702
   34    HZ2  LYS   5           HZ2      LYS   5   8.259   6.667   6.417
   35    HZ3  LYS   5           HZ3      LYS   5   7.426   6.207   7.824
  Start of MODEL    8
    1    H    DBB   1           HT1      DBB   1   7.831   5.022   4.545
    2    H2   DBB   1           HT2      DBB   1   8.903   4.408   3.378
    3    HA   DBB   1           HA       DBB   1   6.089   4.440   3.384
    4    HB2  DBB   1           HB1      DBB   1   7.432   1.829   2.748
    5    HG1  DBB   1           HG1      DBB   1   5.103   2.970   1.740
    6    HG2  DBB   1           HG2      DBB   1   4.515   1.882   2.999
    7    HG3  DBB   1           HG3      DBB   1   5.518   1.258   1.692
    8    HT3  DBB   1           HT3      DBB   1   8.269   3.384   4.576
    9    HA   PRO   2           HA       PRO   2   7.262   6.665   3.016
   10    HB2  PRO   2           HB2      PRO   2   5.811   8.224   0.994
   11    HB3  PRO   2           HB1      PRO   2   7.311   8.620   1.850
   12    HG2  PRO   2           HG2      PRO   2   7.234   8.006  -0.776
   13    HG3  PRO   2           HG1      PRO   2   8.628   7.661   0.261
   14    HD2  PRO   2           HD2      PRO   2   6.512   5.782  -0.739
   15    HD3  PRO   2           HD1      PRO   2   8.252   5.498  -0.499
   16    H    GLY   3           HN       GLY   3   4.876   5.175   1.033
   17    HA2  GLY   3           HA2      GLY   3   2.475   6.185   2.024
   18    HA3  GLY   3           HA1      GLY   3   2.727   4.552   1.408
   19    H    CYS   4           HN       CYS   4   4.625   3.664   3.180
   20    HA   CYS   4           HA       CYS   4   3.636   2.227   5.047
   21    HB2  CYS   4           HB2      CYS   4   5.932   4.135   5.399
   22    HB3  CYS   4           HB1      CYS   4   5.440   3.086   6.713
   23    H    LYS   5           HN       LYS   5   4.686   4.899   6.991
   24    HA   LYS   5           HA       LYS   5   1.922   5.218   7.973
   25    HB2  LYS   5           HB2      LYS   5   3.073   5.966  10.113
   26    HB3  LYS   5           HB1      LYS   5   3.242   4.258   9.708
   27    HG2  LYS   5           HG2      LYS   5   5.351   5.739   8.428
   28    HG3  LYS   5           HG1      LYS   5   5.318   6.147  10.143
   29    HD2  LYS   5           HD2      LYS   5   5.390   3.772  10.739
   30    HD3  LYS   5           HD1      LYS   5   5.349   3.325   9.034
   31    HE2  LYS   5           HE2      LYS   5   7.565   3.679   8.799
   32    HE3  LYS   5           HE1      LYS   5   7.463   5.252   9.588
   33    HZ1  LYS   5           HZ1      LYS   5   8.668   3.103  10.642
   34    HZ2  LYS   5           HZ2      LYS   5   7.130   2.990  11.353
   35    HZ3  LYS   5           HZ3      LYS   5   8.060   4.397  11.552
  Start of MODEL    9
    1    H    DBB   1           HT1      DBB   1   7.724   4.386   4.899
    2    H2   DBB   1           HT2      DBB   1   8.563   5.021   3.564
    3    HA   DBB   1           HA       DBB   1   6.083   4.437   3.378
    4    HB2  DBB   1           HB1      DBB   1   7.417   1.829   2.714
    5    HG1  DBB   1           HG1      DBB   1   5.077   2.981   1.739
    6    HG2  DBB   1           HG2      DBB   1   4.506   1.876   2.992
    7    HG3  DBB   1           HG3      DBB   1   5.497   1.271   1.667
    8    HT3  DBB   1           HT3      DBB   1   8.714   3.376   3.963
    9    HA   PRO   2           HA       PRO   2   7.261   6.650   3.019
   10    HB2  PRO   2           HB2      PRO   2   5.835   8.260   1.024
   11    HB3  PRO   2           HB1      PRO   2   7.353   8.610   1.869
   12    HG2  PRO   2           HG2      PRO   2   7.228   8.024  -0.766
   13    HG3  PRO   2           HG1      PRO   2   8.631   7.652   0.249
   14    HD2  PRO   2           HD2      PRO   2   6.479   5.810  -0.738
   15    HD3  PRO   2           HD1      PRO   2   8.216   5.501  -0.519
   16    H    GLY   3           HN       GLY   3   4.878   5.133   1.085
   17    HA2  GLY   3           HA2      GLY   3   2.484   6.206   2.075
   18    HA3  GLY   3           HA1      GLY   3   2.706   4.578   1.435
   19    H    CYS   4           HN       CYS   4   4.621   3.665   3.187
   20    HA   CYS   4           HA       CYS   4   3.646   2.204   5.036
   21    HB2  CYS   4           HB2      CYS   4   5.937   4.109   5.397
   22    HB3  CYS   4           HB1      CYS   4   5.455   3.048   6.705
   23    H    LYS   5           HN       LYS   5   4.672   4.980   6.893
   24    HA   LYS   5           HA       LYS   5   2.856   4.941   8.860
   25    HB2  LYS   5           HB2      LYS   5   3.315   7.652   7.723
   26    HB3  LYS   5           HB1      LYS   5   3.497   7.076   9.380
   27    HG2  LYS   5           HG2      LYS   5   5.722   7.415   8.681
   28    HG3  LYS   5           HG1      LYS   5   5.481   5.683   8.448
   29    HD2  LYS   5           HD2      LYS   5   6.221   6.071   6.337
   30    HD3  LYS   5           HD1      LYS   5   4.593   6.690   6.054
   31    HE2  LYS   5           HE2      LYS   5   6.448   8.263   5.355
   32    HE3  LYS   5           HE1      LYS   5   5.297   8.952   6.501
   33    HZ1  LYS   5           HZ1      LYS   5   6.809   8.954   8.168
   34    HZ2  LYS   5           HZ2      LYS   5   7.892   9.093   6.866
   35    HZ3  LYS   5           HZ3      LYS   5   7.628   7.582   7.599
  Start of MODEL   10
    1    H    DBB   1           HT1      DBB   1   8.793   4.591   3.279
    2    H2   DBB   1           HT2      DBB   1   8.399   3.269   4.273
    3    HA   DBB   1           HA       DBB   1   6.051   4.424   3.342
    4    HB2  DBB   1           HB1      DBB   1   7.356   1.825   2.578
    5    HG1  DBB   1           HG1      DBB   1   5.399   1.299   1.587
    6    HG2  DBB   1           HG2      DBB   1   4.982   3.006   1.727
    7    HG3  DBB   1           HG3      DBB   1   4.458   1.865   2.965
    8    HT3  DBB   1           HT3      DBB   1   7.765   4.809   4.610
    9    HA   PRO   2           HA       PRO   2   7.264   6.596   3.023
   10    HB2  PRO   2           HB2      PRO   2   5.919   8.355   1.112
   11    HB3  PRO   2           HB1      PRO   2   7.477   8.574   1.926
   12    HG2  PRO   2           HG2      PRO   2   7.238   8.093  -0.728
   13    HG3  PRO   2           HG1      PRO   2   8.647   7.609   0.231
   14    HD2  PRO   2           HD2      PRO   2   6.354   5.924  -0.728
   15    HD3  PRO   2           HD1      PRO   2   8.080   5.511  -0.602
   16    H    GLY   3           HN       GLY   3   4.871   5.024   1.253
   17    HA2  GLY   3           HA2      GLY   3   2.510   6.276   2.249
   18    HA3  GLY   3           HA1      GLY   3   2.638   4.667   1.534
   19    H    CYS   4           HN       CYS   4   4.602   3.664   3.201
   20    HA   CYS   4           HA       CYS   4   3.682   2.128   4.995
   21    HB2  CYS   4           HB2      CYS   4   5.965   4.030   5.369
   22    HB3  CYS   4           HB1      CYS   4   5.524   2.932   6.662
   23    H    LYS   5           HN       LYS   5   4.552   5.204   6.545
   24    HA   LYS   5           HA       LYS   5   2.036   5.042   8.074
   25    HB2  LYS   5           HB2      LYS   5   3.371   6.470   9.765
   26    HB3  LYS   5           HB1      LYS   5   3.746   4.753   9.660
   27    HG2  LYS   5           HG2      LYS   5   5.884   5.636   9.561
   28    HG3  LYS   5           HG1      LYS   5   5.498   5.594   7.845
   29    HD2  LYS   5           HD2      LYS   5   4.465   8.015   8.477
   30    HD3  LYS   5           HD1      LYS   5   5.755   7.921   9.674
   31    HE2  LYS   5           HE2      LYS   5   7.084   8.699   8.004
   32    HE3  LYS   5           HE1      LYS   5   7.039   7.041   7.408
   33    HZ1  LYS   5           HZ1      LYS   5   5.953   7.731   5.624
   34    HZ2  LYS   5           HZ2      LYS   5   6.051   9.336   6.174
   35    HZ3  LYS   5           HZ3      LYS   5   4.709   8.375   6.581
  Start of MODEL   11
    1    H    DBB   1           HT1      DBB   1   7.904   5.112   4.416
    2    H2   DBB   1           HT2      DBB   1   8.938   4.243   3.385
    3    HA   DBB   1           HA       DBB   1   6.089   4.441   3.384
    4    HB2  DBB   1           HB1      DBB   1   7.430   1.830   2.746
    5    HG1  DBB   1           HG1      DBB   1   5.097   2.972   1.744
    6    HG2  DBB   1           HG2      DBB   1   4.515   1.880   3.002
    7    HG3  DBB   1           HG3      DBB   1   5.516   1.260   1.691
    8    HT3  DBB   1           HT3      DBB   1   8.167   3.457   4.679
    9    HA   PRO   2           HA       PRO   2   7.263   6.663   3.013
   10    HB2  PRO   2           HB2      PRO   2   5.816   8.230   0.995
   11    HB3  PRO   2           HB1      PRO   2   7.322   8.617   1.846
   12    HG2  PRO   2           HG2      PRO   2   7.227   8.004  -0.782
   13    HG3  PRO   2           HG1      PRO   2   8.627   7.658   0.248
   14    HD2  PRO   2           HD2      PRO   2   6.505   5.780  -0.742
   15    HD3  PRO   2           HD1      PRO   2   8.245   5.494  -0.506
   16    H    GLY   3           HN       GLY   3   4.878   5.165   1.042
   17    HA2  GLY   3           HA2      GLY   3   2.478   6.189   2.030
   18    HA3  GLY   3           HA1      GLY   3   2.725   4.557   1.412
   19    H    CYS   4           HN       CYS   4   4.625   3.666   3.182
   20    HA   CYS   4           HA       CYS   4   3.638   2.225   5.046
   21    HB2  CYS   4           HB2      CYS   4   5.931   4.134   5.400
   22    HB3  CYS   4           HB1      CYS   4   5.441   3.084   6.714
   23    H    LYS   5           HN       LYS   5   4.683   4.910   6.981
   24    HA   LYS   5           HA       LYS   5   2.216   4.883   8.450
   25    HB2  LYS   5           HB2      LYS   5   3.314   6.648   9.812
   26    HB3  LYS   5           HB1      LYS   5   4.321   5.211   9.628
   27    HG2  LYS   5           HG2      LYS   5   5.544   6.308   7.779
   28    HG3  LYS   5           HG1      LYS   5   4.551   7.751   7.986
   29    HD2  LYS   5           HD2      LYS   5   5.968   8.479   9.573
   30    HD3  LYS   5           HD1      LYS   5   5.573   7.065  10.552
   31    HE2  LYS   5           HE2      LYS   5   7.271   5.780   9.145
   32    HE3  LYS   5           HE1      LYS   5   7.788   7.343   8.512
   33    HZ1  LYS   5           HZ1      LYS   5   8.696   7.945  10.475
   34    HZ2  LYS   5           HZ2      LYS   5   8.840   6.264  10.674
   35    HZ3  LYS   5           HZ3      LYS   5   7.556   7.103  11.407
  Start of MODEL   12
    1    H    DBB   1           HT1      DBB   1   7.927   5.118   4.368
    2    H2   DBB   1           HT2      DBB   1   8.939   4.248   3.315
    3    HA   DBB   1           HA       DBB   1   6.092   4.448   3.372
    4    HB2  DBB   1           HB1      DBB   1   7.416   1.828   2.728
    5    HG1  DBB   1           HG1      DBB   1   5.066   2.964   1.760
    6    HG2  DBB   1           HG2      DBB   1   4.507   1.880   3.035
    7    HG3  DBB   1           HG3      DBB   1   5.485   1.252   1.711
    8    HT3  DBB   1           HT3      DBB   1   8.199   3.465   4.629
    9    HA   PRO   2           HA       PRO   2   7.281   6.641   2.977
   10    HB2  PRO   2           HB2      PRO   2   5.855   8.256   0.989
   11    HB3  PRO   2           HB1      PRO   2   7.391   8.588   1.807
   12    HG2  PRO   2           HG2      PRO   2   7.209   7.983  -0.823
   13    HG3  PRO   2           HG1      PRO   2   8.626   7.606   0.170
   14    HD2  PRO   2           HD2      PRO   2   6.438   5.778  -0.761
   15    HD3  PRO   2           HD1      PRO   2   8.175   5.451  -0.569
   16    H    GLY   3           HN       GLY   3   4.878   5.122   1.082
   17    HA2  GLY   3           HA2      GLY   3   2.494   6.220   2.077
   18    HA3  GLY   3           HA1      GLY   3   2.703   4.589   1.440
   19    H    CYS   4           HN       CYS   4   4.630   3.681   3.192
   20    HA   CYS   4           HA       CYS   4   3.667   2.214   5.041
   21    HB2  CYS   4           HB2      CYS   4   5.940   4.144   5.397
   22    HB3  CYS   4           HB1      CYS   4   5.464   3.093   6.716
   23    H    LYS   5           HN       LYS   5   4.664   4.972   6.941
   24    HA   LYS   5           HA       LYS   5   2.254   4.842   8.490
   25    HB2  LYS   5           HB2      LYS   5   3.355   6.977   9.532
   26    HB3  LYS   5           HB1      LYS   5   4.101   5.400   9.792
   27    HG2  LYS   5           HG2      LYS   5   5.007   6.631   7.306
   28    HG3  LYS   5           HG1      LYS   5   5.350   7.646   8.707
   29    HD2  LYS   5           HD2      LYS   5   6.584   5.913   9.788
   30    HD3  LYS   5           HD1      LYS   5   5.995   4.693   8.657
   31    HE2  LYS   5           HE2      LYS   5   7.137   6.170   6.838
   32    HE3  LYS   5           HE1      LYS   5   8.022   6.870   8.193
   33    HZ1  LYS   5           HZ1      LYS   5   7.844   3.946   7.885
   34    HZ2  LYS   5           HZ2      LYS   5   9.022   4.869   8.691
   35    HZ3  LYS   5           HZ3      LYS   5   8.987   4.826   6.992
  Start of MODEL   13
    1    H    DBB   1           HT1      DBB   1   8.695   4.888   3.403
    2    H2   DBB   1           HT2      DBB   1   8.655   3.307   4.025
    3    HA   DBB   1           HA       DBB   1   6.106   4.449   3.382
    4    HB2  DBB   1           HB1      DBB   1   7.409   1.834   2.679
    5    HG1  DBB   1           HG1      DBB   1   4.503   1.889   2.981
    6    HG2  DBB   1           HG2      DBB   1   5.480   1.303   1.637
    7    HG3  DBB   1           HG3      DBB   1   5.063   3.012   1.739
    8    HT3  DBB   1           HT3      DBB   1   7.790   4.551   4.796
    9    HA   PRO   2           HA       PRO   2   7.258   6.602   3.024
   10    HB2  PRO   2           HB2      PRO   2   6.044   8.570   1.546
   11    HB3  PRO   2           HB1      PRO   2   7.794   8.301   1.584
   12    HG2  PRO   2           HG2      PRO   2   5.811   7.555  -0.486
   13    HG3  PRO   2           HG1      PRO   2   7.502   8.051  -0.662
   14    HD2  PRO   2           HD2      PRO   2   6.623   5.428  -0.831
   15    HD3  PRO   2           HD1      PRO   2   8.284   5.900  -0.420
   16    H    GLY   3           HN       GLY   3   4.880   5.104   1.126
   17    HA2  GLY   3           HA2      GLY   3   2.489   6.224   2.106
   18    HA3  GLY   3           HA1      GLY   3   2.694   4.600   1.449
   19    H    CYS   4           HN       CYS   4   4.631   3.685   3.190
   20    HA   CYS   4           HA       CYS   4   3.665   2.196   5.021
   21    HB2  CYS   4           HB2      CYS   4   5.949   4.107   5.394
   22    HB3  CYS   4           HB1      CYS   4   5.475   3.033   6.695
   23    H    LYS   5           HN       LYS   5   4.655   5.044   6.824
   24    HA   LYS   5           HA       LYS   5   2.598   4.854   8.696
   25    HB2  LYS   5           HB2      LYS   5   3.831   7.511   8.061
   26    HB3  LYS   5           HB1      LYS   5   3.451   6.799   9.629
   27    HG2  LYS   5           HG2      LYS   5   5.694   5.986   7.759
   28    HG3  LYS   5           HG1      LYS   5   5.857   6.745   9.343
   29    HD2  LYS   5           HD2      LYS   5   4.854   4.777  10.415
   30    HD3  LYS   5           HD1      LYS   5   4.628   4.018   8.839
   31    HE2  LYS   5           HE2      LYS   5   6.671   3.103   9.151
   32    HE3  LYS   5           HE1      LYS   5   7.312   4.713   8.823
   33    HZ1  LYS   5           HZ1      LYS   5   8.209   4.066  10.877
   34    HZ2  LYS   5           HZ2      LYS   5   6.719   3.486  11.451
   35    HZ3  LYS   5           HZ3      LYS   5   6.968   5.156  11.263
  Start of MODEL   14
    1    H    DBB   1           HT1      DBB   1   8.789   4.692   3.490
    2    H2   DBB   1           HT2      DBB   1   8.434   3.306   4.407
    3    HA   DBB   1           HA       DBB   1   6.083   4.427   3.392
    4    HB2  DBB   1           HB1      DBB   1   7.451   1.831   2.761
    5    HG1  DBB   1           HG1      DBB   1   5.149   2.979   1.707
    6    HG2  DBB   1           HG2      DBB   1   4.529   1.885   2.946
    7    HG3  DBB   1           HG3      DBB   1   5.561   1.265   1.659
    8    HT3  DBB   1           HT3      DBB   1   7.703   4.792   4.788
    9    HA   PRO   2           HA       PRO   2   7.238   6.692   3.056
   10    HB2  PRO   2           HB2      PRO   2   5.770   8.191   0.992
   11    HB3  PRO   2           HB1      PRO   2   7.224   8.652   1.896
   12    HG2  PRO   2           HG2      PRO   2   7.273   8.037  -0.723
   13    HG3  PRO   2           HG1      PRO   2   8.634   7.720   0.366
   14    HD2  PRO   2           HD2      PRO   2   6.599   5.795  -0.716
   15    HD3  PRO   2           HD1      PRO   2   8.337   5.553  -0.421
   16    H    GLY   3           HN       GLY   3   4.875   5.223   0.991
   17    HA2  GLY   3           HA2      GLY   3   2.457   6.152   1.973
   18    HA3  GLY   3           HA1      GLY   3   2.750   4.516   1.380
   19    H    CYS   4           HN       CYS   4   4.616   3.641   3.166
   20    HA   CYS   4           HA       CYS   4   3.601   2.236   5.051
   21    HB2  CYS   4           HB2      CYS   4   5.927   4.111   5.398
   22    HB3  CYS   4           HB1      CYS   4   5.421   3.061   6.705
   23    H    LYS   5           HN       LYS   5   4.703   4.843   7.023
   24    HA   LYS   5           HA       LYS   5   2.299   4.885   8.532
   25    HB2  LYS   5           HB2      LYS   5   3.475   7.036   9.489
   26    HB3  LYS   5           HB1      LYS   5   4.148   5.438   9.819
   27    HG2  LYS   5           HG2      LYS   5   5.065   6.683   7.297
   28    HG3  LYS   5           HG1      LYS   5   5.591   7.500   8.769
   29    HD2  LYS   5           HD2      LYS   5   6.622   5.509   9.615
   30    HD3  LYS   5           HD1      LYS   5   5.867   4.514   8.370
   31    HE2  LYS   5           HE2      LYS   5   7.189   6.361   6.843
   32    HE3  LYS   5           HE1      LYS   5   8.283   6.201   8.218
   33    HZ1  LYS   5           HZ1      LYS   5   8.965   4.513   6.828
   34    HZ2  LYS   5           HZ2      LYS   5   7.389   4.142   6.311
   35    HZ3  LYS   5           HZ3      LYS   5   7.904   3.692   7.866
  Start of MODEL   15
    1    H    DBB   1           HT1      DBB   1   8.039   3.620   4.820
    2    H2   DBB   1           HT2      DBB   1   8.052   5.210   4.218
    3    HA   DBB   1           HA       DBB   1   6.104   4.439   3.400
    4    HB2  DBB   1           HB1      DBB   1   7.461   1.842   2.747
    5    HG1  DBB   1           HG1      DBB   1   5.570   1.282   1.645
    6    HG2  DBB   1           HG2      DBB   1   5.151   2.992   1.705
    7    HG3  DBB   1           HG3      DBB   1   4.541   1.890   2.940
    8    HT3  DBB   1           HT3      DBB   1   8.974   4.002   3.458
    9    HA   PRO   2           HA       PRO   2   7.233   6.631   3.077
   10    HB2  PRO   2           HB2      PRO   2   5.969   8.554   1.586
   11    HB3  PRO   2           HB1      PRO   2   7.728   8.336   1.621
   12    HG2  PRO   2           HG2      PRO   2   5.755   7.474  -0.425
   13    HG3  PRO   2           HG1      PRO   2   7.405   8.084  -0.630
   14    HD2  PRO   2           HD2      PRO   2   6.742   5.416  -0.794
   15    HD3  PRO   2           HD1      PRO   2   8.352   5.998  -0.318
   16    H    GLY   3           HN       GLY   3   4.879   5.201   1.029
   17    HA2  GLY   3           HA2      GLY   3   2.455   6.162   1.993
   18    HA3  GLY   3           HA1      GLY   3   2.742   4.531   1.386
   19    H    CYS   4           HN       CYS   4   4.626   3.660   3.166
   20    HA   CYS   4           HA       CYS   4   3.621   2.232   5.042
   21    HB2  CYS   4           HB2      CYS   4   5.931   4.124   5.397
   22    HB3  CYS   4           HB1      CYS   4   5.432   3.065   6.700
   23    H    LYS   5           HN       LYS   5   4.704   4.882   6.969
   24    HA   LYS   5           HA       LYS   5   2.899   4.968   8.893
   25    HB2  LYS   5           HB2      LYS   5   3.521   7.587   7.552
   26    HB3  LYS   5           HB1      LYS   5   3.394   7.224   9.272
   27    HG2  LYS   5           HG2      LYS   5   5.707   7.317   9.003
   28    HG3  LYS   5           HG1      LYS   5   5.402   5.594   8.783
   29    HD2  LYS   5           HD2      LYS   5   6.585   5.898   6.853
   30    HD3  LYS   5           HD1      LYS   5   5.036   6.478   6.239
   31    HE2  LYS   5           HE2      LYS   5   6.408   8.264   5.676
   32    HE3  LYS   5           HE1      LYS   5   5.850   8.776   7.268
   33    HZ1  LYS   5           HZ1      LYS   5   8.163   9.034   7.298
   34    HZ2  LYS   5           HZ2      LYS   5   8.438   7.536   6.547
   35    HZ3  LYS   5           HZ3      LYS   5   7.884   7.595   8.152