*HEADER    MEMBRANE PROTEIN                        23-NOV-17   6F27              
*TITLE     NMR SOLUTION STRUCTURE OF NON-BOUND [DES-ARG10]-KALLIDIN (DAKD)       
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: DAKD;                                                      
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 SYNONYM: ALPHA-2-THIOL PROTEINASE INHIBITOR,FITZGERALD FACTOR,HIGH   
*COMPND   5 MOLECULAR WEIGHT KININOGEN,HMWK,WILLIAMS-FITZGERALD-FLAUJEAC FACTOR, 
*COMPND   6 [DES-ARG10]-KALLIDIN [LYS-DES-ARG9]-BRADYKININ;                      
*COMPND   7 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
*SOURCE   4 ORGANISM_COMMON: HUMAN;                                              
*SOURCE   5 ORGANISM_TAXID: 9606                                                 
*KEYWDS    GPCR G-PROTEIN-COUPLED RECEPTOR PEPTIDE BRADYKININ KALLIDIN HUMAN     
*KEYWDS   2 KININ, MEMBRANE PROTEIN                                              
*EXPDTA    SOLUTION NMR                                                          
*NUMMDL    20                                                                    
*AUTHOR    C.RICHTER,H.R.A.JONKER,H.SCHWALBE,L.JOEDICKE,J.MAO,G.KUENZE,          
*AUTHOR   2 C.REINHART,T.KALAVACHERLA,J.MEILER,J.PREU,H.MICHEL,C.GLAUBITZ        
*REVDAT   1   10-JAN-18 6F27    0                                                
# Restraints file 1: noe.tbl
! NOE distance restraints
!
!
! intra residue
!
assign (resid 1 and name HA ) (resid 1 and name HB#)  2.16 0.58 0.58
assign (resid 1 and name HA ) (resid 1 and name HG#)  2.85 1.01 1.01
assign (resid 1 and name HA ) (resid 1 and name HD#)  3.39 1.43 1.43
assign (resid 1 and name HA ) (resid 1 and name HE#)  3.66 1.68 1.68
assign (resid 1 and name HB#) (resid 1 and name HE#)  3.03 1.15 1.15
assign (resid 1 and name HG#) (resid 1 and name HE#)  2.75 0.94 0.94
assign (resid 2 and name HN ) (resid 2 and name HA )  3.12 1.22 1.22
assign (resid 2 and name HN ) (resid 2 and name HB#)  2.84 1.01 1.01
assign (resid 2 and name HN ) (resid 2 and name HG#)  3.00 1.13 1.13
assign (resid 2 and name HA ) (resid 2 and name HB#)  2.84 1.01 1.01
assign (resid 2 and name HA ) (resid 2 and name HG#)  2.95 1.09 1.09
assign (resid 2 and name HB#) (resid 2 and name HE )  3.35 1.41 1.41
assign (resid 2 and name HG#) (resid 2 and name HD1)  2.23 0.62 0.62
assign (resid 2 and name HG#) (resid 2 and name HE )  2.93 1.07 1.07
assign (resid 2 and name HD1) (resid 2 and name HE )  3.08 1.19 1.19
assign (resid 2 and name HD2) (resid 2 and name HE )  3.18 1.27 1.27
assign (resid 3 and name HB1) (resid 3 and name HD1)  3.69 1.70 1.70
assign (resid 3 and name HG#) (resid 3 and name HD1)  2.19 0.60 0.60
assign (resid 4 and name HA ) (resid 4 and name HB1)  1.99 0.50 0.50
assign (resid 4 and name HA ) (resid 4 and name HB2)  2.71 0.92 0.92
assign (resid 4 and name HA ) (resid 4 and name HG#)  3.02 1.14 1.14
assign (resid 4 and name HA ) (resid 4 and name HD1)  3.18 1.26 1.26
assign (resid 4 and name HB1) (resid 4 and name HD1)  3.41 1.45 1.45
assign (resid 4 and name HG#) (resid 4 and name HD1)  2.26 0.64 0.64
assign (resid 4 and name HG#) (resid 4 and name HD2)  2.62 0.86 0.86
assign (resid 5 and name HA1) (resid 5 and name HN )  2.36 0.69 0.69
assign (resid 5 and name HA2) (resid 5 and name HN )  2.26 0.64 0.64
assign (resid 6 and name HN ) (resid 6 and name HA )  2.24 0.63 0.63
assign (resid 6 and name HN ) (resid 6 and name HB#)  2.34 0.69 0.69
assign (resid 6 and name HN ) (resid 6 and name HD#)  2.60 0.85 0.85
assign (resid 6 and name HA ) (resid 6 and name HB#)  2.67 0.89 0.89
assign (resid 6 and name HA ) (resid 6 and name HD#)  1.87 0.44 0.44
assign (resid 6 and name HB#) (resid 6 and name HD#)  1.78 0.40 0.42
assign (resid 7 and name HN ) (resid 7 and name HA )  2.28 0.65 0.65
assign (resid 7 and name HN ) (resid 7 and name HB#)  2.44 0.74 0.74
assign (resid 7 and name HA ) (resid 7 and name HB#)  2.45 0.75 0.75
assign (resid 8 and name HA ) (resid 8 and name HB1)  2.00 0.50 0.50
assign (resid 8 and name HA ) (resid 8 and name HB2)  2.71 0.92 0.92
assign (resid 8 and name HA ) (resid 8 and name HG1)  3.47 1.50 1.50
assign (resid 8 and name HA ) (resid 8 and name HD#)  3.28 1.34 1.34
assign (resid 9 and name HN ) (resid 9 and name HB1)  3.45 1.49 1.49
assign (resid 9 and name HN ) (resid 9 and name HB2)  2.73 0.93 0.93
assign (resid 9 and name HN ) (resid 9 and name HD#)  2.50 0.78 0.78
assign (resid 9 and name HA ) (resid 9 and name HB1)  2.24 0.63 0.63
assign (resid 9 and name HA ) (resid 9 and name HD#)  2.00 0.50 0.50
assign (resid 9 and name HA ) (resid 9 and name HE#)  3.01 1.13 1.13
assign (resid 9 and name HB1) (resid 9 and name HD#)  2.07 0.53 0.53
assign (resid 9 and name HB2) (resid 9 and name HD#)  1.94 0.47 0.47
!
!
! sequential
!
assign (resid 1 and name HA ) (resid 2 and name HN )  2.22 0.62 0.62
assign (resid 1 and name HB#) (resid 2 and name HN )  3.24 1.31 1.31
assign (resid 2 and name HA ) (resid 3 and name HD1)  2.36 0.69 0.69
assign (resid 2 and name HA ) (resid 3 and name HD2)  2.90 1.05 1.05
assign (resid 3 and name HB1) (resid 4 and name HD2)  3.02 1.14 1.14
assign (resid 3 and name HB2) (resid 4 and name HD2)  2.99 1.12 1.12
assign (resid 4 and name HA ) (resid 5 and name HN )  2.07 0.54 0.54
assign (resid 4 and name HB1) (resid 5 and name HN )  3.95 1.95 1.95
assign (resid 4 and name HB2) (resid 5 and name HN )  3.30 1.36 1.36
assign (resid 4 and name HG#) (resid 5 and name HN )  4.18 2.18 2.18
assign (resid 4 and name HD2) (resid 5 and name HN )  3.83 1.84 1.84
assign (resid 5 and name HN ) (resid 6 and name HN )  3.23 1.31 1.31
assign (resid 5 and name HA1) (resid 6 and name HN )  2.52 0.79 0.79
assign (resid 5 and name HA2) (resid 6 and name HN )  2.51 0.79 0.79
assign (resid 6 and name HN ) (resid 7 and name HN )  4.24 2.25 2.25
assign (resid 6 and name HA ) (resid 7 and name HN )  1.99 0.49 0.49
assign (resid 6 and name HB#) (resid 7 and name HN )  3.01 1.13 1.13
assign (resid 6 and name HD#) (resid 7 and name HN )  3.29 1.35 1.35
assign (resid 7 and name HA ) (resid 8 and name HA )  3.70 1.71 1.71
assign (resid 7 and name HA ) (resid 8 and name HD#)  2.77 0.96 0.96
assign (resid 8 and name HA ) (resid 9 and name HN )  2.18 0.59 0.59
assign (resid 8 and name HB2) (resid 9 and name HN )  3.59 1.61 1.61
assign (resid 8 and name HG2) (resid 9 and name HN )  3.78 1.78 1.78
assign (resid 8 and name HD#) (resid 9 and name HN )  3.12 1.22 1.22
!
!
! medium range (2-4)
!
assign (resid 7 and name HB#) (resid 9 and name HN )  3.39 1.44 1.44
# Restraints file 2: dihedral.tbl
! torsion angle restraints
!
assign (resid 1 and name C) (resid 2 and name N ) (resid 2 and name CA) (resid 2 and name C) 1  -70 20 2
assign (resid 2 and name N) (resid 2 and name CA) (resid 2 and name C ) (resid 3 and name N) 1  136 25 2
assign (resid 2 and name C) (resid 3 and name N ) (resid 3 and name CA) (resid 3 and name C) 1  -61 20 2
assign (resid 3 and name N) (resid 3 and name CA) (resid 3 and name C ) (resid 4 and name N) 1  150 20 2
assign (resid 3 and name C) (resid 4 and name N ) (resid 4 and name CA) (resid 4 and name C) 1  -54 20 2
assign (resid 4 and name N) (resid 4 and name CA) (resid 4 and name C ) (resid 5 and name N) 1  133 20 2
assign (resid 4 and name C) (resid 5 and name N ) (resid 5 and name CA) (resid 5 and name C) 1   85 20 2
assign (resid 5 and name N) (resid 5 and name CA) (resid 5 and name C ) (resid 6 and name N) 1    0 20 2
assign (resid 5 and name C) (resid 6 and name N ) (resid 6 and name CA) (resid 6 and name C) 1  -88 36 2
assign (resid 6 and name N) (resid 6 and name CA) (resid 6 and name C ) (resid 7 and name N) 1  132 20 2
assign (resid 6 and name C) (resid 7 and name N ) (resid 7 and name CA) (resid 7 and name C) 1  -82 40 2
assign (resid 7 and name N) (resid 7 and name CA) (resid 7 and name C ) (resid 8 and name N) 1  137 28 2
assign (resid 7 and name C) (resid 8 and name N ) (resid 8 and name CA) (resid 8 and name C) 1  -61 20 2
assign (resid 8 and name N) (resid 8 and name CA) (resid 8 and name C ) (resid 9 and name N) 1  144 20 2
  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1    H1   LYS   1           HT1      LYS   1   8.532   2.811   3.598
    2    H2   LYS   1           HT2      LYS   1   7.657   4.240   3.855
    3    H3   LYS   1           HT3      LYS   1   9.183   4.303   3.123
    4    HA   LYS   1           HA       LYS   1   7.367   4.576   1.518
    5    HB2  LYS   1           HB2      LYS   1   8.902   1.985   1.205
    6    HB3  LYS   1           HB1      LYS   1   8.168   2.925  -0.092
    7    HG2  LYS   1           HG2      LYS   1   9.684   4.776   0.375
    8    HG3  LYS   1           HG1      LYS   1  10.414   3.850   1.690
    9    HD2  LYS   1           HD2      LYS   1  11.070   2.116   0.063
   10    HD3  LYS   1           HD1      LYS   1  10.418   3.121  -1.235
   11    HE2  LYS   1           HE2      LYS   1  11.999   4.907  -0.616
   12    HE3  LYS   1           HE1      LYS   1  12.668   3.858   0.634
   13    HZ1  LYS   1           HZ1      LYS   1  13.259   2.267  -1.137
   14    HZ2  LYS   1           HZ2      LYS   1  14.048   3.757  -1.301
   15    HZ3  LYS   1           HZ3      LYS   1  12.730   3.382  -2.303
   16    H    ARG   2           HN       ARG   2   5.992   2.981   0.040
   17    HA   ARG   2           HA       ARG   2   4.050   1.823   1.857
   18    HB2  ARG   2           HB2      ARG   2   3.229   3.263   0.069
   19    HB3  ARG   2           HB1      ARG   2   3.972   2.224  -1.137
   20    HG2  ARG   2           HG2      ARG   2   2.462   0.442  -0.630
   21    HG3  ARG   2           HG1      ARG   2   1.807   1.323   0.749
   22    HD2  ARG   2           HD2      ARG   2   1.641   2.254  -2.114
   23    HD3  ARG   2           HD1      ARG   2   0.355   1.394  -1.267
   24    HE   ARG   2           HE       ARG   2   0.386   3.323   0.340
   25   HH11  ARG   2          HH11      ARG   2   1.456   3.712  -2.968
   26   HH12  ARG   2          HH12      ARG   2   1.086   5.404  -3.034
   27   HH21  ARG   2          HH21      ARG   2  -0.137   5.524   0.274
   28   HH22  ARG   2          HH22      ARG   2   0.152   6.438  -1.171
   29    HA   PRO   3           HA       PRO   3   5.823  -2.233   1.389
   30    HB2  PRO   3           HB2      PRO   3   3.724  -3.554   2.582
   31    HB3  PRO   3           HB1      PRO   3   5.040  -2.772   3.464
   32    HG2  PRO   3           HG2      PRO   3   2.284  -1.768   2.894
   33    HG3  PRO   3           HG1      PRO   3   3.253  -1.615   4.372
   34    HD2  PRO   3           HD2      PRO   3   2.973   0.415   2.628
   35    HD3  PRO   3           HD1      PRO   3   4.475   0.151   3.537
   36    HA   PRO   4           HA       PRO   4   3.827  -3.421  -2.406
   37    HB2  PRO   4           HB2      PRO   4   5.398  -5.891  -2.199
   38    HB3  PRO   4           HB1      PRO   4   5.473  -4.607  -3.410
   39    HG2  PRO   4           HG2      PRO   4   7.429  -4.977  -1.591
   40    HG3  PRO   4           HG1      PRO   4   7.002  -3.375  -2.209
   41    HD2  PRO   4           HD2      PRO   4   6.272  -4.663   0.390
   42    HD3  PRO   4           HD1      PRO   4   6.737  -2.980   0.058
   43    H    GLY   5           HN       GLY   5   1.907  -4.320  -2.679
   44    HA2  GLY   5           HA2      GLY   5   0.547  -6.312  -2.769
   45    HA3  GLY   5           HA1      GLY   5   1.304  -6.839  -1.272
   46    H    PHE   6           HN       PHE   6   0.762  -3.624  -0.921
   47    HA   PHE   6           HA       PHE   6  -1.867  -4.096   0.284
   48    HB2  PHE   6           HB2      PHE   6   0.382  -2.277   1.121
   49    HB3  PHE   6           HB1      PHE   6  -1.258  -2.104   1.747
   50    HD1  PHE   6           HD1      PHE   6   1.855  -3.543   2.358
   51    HD2  PHE   6           HD2      PHE   6  -2.303  -4.395   2.597
   52    HE1  PHE   6           HE1      PHE   6   2.318  -5.279   4.038
   53    HE2  PHE   6           HE2      PHE   6  -1.854  -6.127   4.288
   54    HZ   PHE   6           HZ       PHE   6   0.455  -6.575   5.010
   55    H    SER   7           HN       SER   7  -3.436  -2.436   0.141
   56    HA   SER   7           HA       SER   7  -3.772  -1.338  -2.376
   57    HB2  SER   7           HB2      SER   7  -5.056  -0.356   0.169
   58    HB3  SER   7           HB1      SER   7  -5.710  -0.245  -1.463
   59    HG   SER   7           HG       SER   7  -6.603  -1.991  -0.240
   60    HA   PRO   8           HA       PRO   8  -1.375   2.411  -1.989
   61    HB2  PRO   8           HB2      PRO   8  -2.162   3.205  -4.612
   62    HB3  PRO   8           HB1      PRO   8  -0.664   2.403  -4.145
   63    HG2  PRO   8           HG2      PRO   8  -2.646   1.279  -5.726
   64    HG3  PRO   8           HG1      PRO   8  -1.408   0.365  -4.842
   65    HD2  PRO   8           HD2      PRO   8  -4.242   0.947  -4.071
   66    HD3  PRO   8           HD1      PRO   8  -3.311  -0.551  -3.873
   67    H    PHE   9           HN       PHE   9  -2.142   4.011  -0.874
   68    HA   PHE   9           HA       PHE   9  -4.635   5.333  -1.689
   69    HB2  PHE   9           HB2      PHE   9  -3.353   5.022   1.025
   70    HB3  PHE   9           HB1      PHE   9  -4.626   6.202   0.706
   71    HD1  PHE   9           HD1      PHE   9  -6.716   5.248  -0.516
   72    HD2  PHE   9           HD2      PHE   9  -3.965   2.939   1.754
   73    HE1  PHE   9           HE1      PHE   9  -8.426   3.527  -0.213
   74    HE2  PHE   9           HE2      PHE   9  -5.682   1.208   2.079
   75    HZ   PHE   9           HZ       PHE   9  -7.920   1.496   1.097
  Start of MODEL    2
    1    H1   LYS   1           HT1      LYS   1   7.808   4.375   3.422
    2    H2   LYS   1           HT2      LYS   1   6.660   5.250   2.532
    3    H3   LYS   1           HT3      LYS   1   8.318   5.502   2.267
    4    HA   LYS   1           HA       LYS   1   7.454   4.190   0.491
    5    HB2  LYS   1           HB2      LYS   1   8.954   2.400   2.403
    6    HB3  LYS   1           HB1      LYS   1   8.877   2.236   0.659
    7    HG2  LYS   1           HG2      LYS   1  10.123   4.343   0.425
    8    HG3  LYS   1           HG1      LYS   1  10.228   4.453   2.185
    9    HD2  LYS   1           HD2      LYS   1  11.392   2.267   2.212
   10    HD3  LYS   1           HD1      LYS   1  11.362   2.255   0.450
   11    HE2  LYS   1           HE2      LYS   1  12.725   4.313   2.184
   12    HE3  LYS   1           HE1      LYS   1  13.524   2.987   1.340
   13    HZ1  LYS   1           HZ1      LYS   1  12.196   5.358   0.178
   14    HZ2  LYS   1           HZ2      LYS   1  12.543   3.983  -0.745
   15    HZ3  LYS   1           HZ3      LYS   1  13.802   4.853  -0.015
   16    H    ARG   2           HN       ARG   2   5.578   3.204  -0.034
   17    HA   ARG   2           HA       ARG   2   4.047   1.785   1.927
   18    HB2  ARG   2           HB2      ARG   2   2.407   1.446   0.198
   19    HB3  ARG   2           HB1      ARG   2   3.009   3.093   0.074
   20    HG2  ARG   2           HG2      ARG   2   4.362   2.515  -1.822
   21    HG3  ARG   2           HG1      ARG   2   3.960   0.806  -1.637
   22    HD2  ARG   2           HD2      ARG   2   2.038   3.031  -2.303
   23    HD3  ARG   2           HD1      ARG   2   2.655   1.819  -3.425
   24    HE   ARG   2           HE       ARG   2   1.419   0.533  -1.235
   25   HH11  ARG   2          HH11      ARG   2   0.664   2.302  -4.158
   26   HH12  ARG   2          HH12      ARG   2  -0.962   1.687  -4.259
   27   HH21  ARG   2          HH21      ARG   2  -0.710  -0.295  -1.378
   28   HH22  ARG   2          HH22      ARG   2  -1.744   0.208  -2.681
   29    HA   PRO   3           HA       PRO   3   5.910  -2.182   1.337
   30    HB2  PRO   3           HB2      PRO   3   3.460  -3.327   2.484
   31    HB3  PRO   3           HB1      PRO   3   5.102  -3.321   3.132
   32    HG2  PRO   3           HG2      PRO   3   3.128  -1.843   4.223
   33    HG3  PRO   3           HG1      PRO   3   4.818  -1.308   4.208
   34    HD2  PRO   3           HD2      PRO   3   2.552  -0.475   2.432
   35    HD3  PRO   3           HD1      PRO   3   3.834   0.514   3.166
   36    HA   PRO   4           HA       PRO   4   4.254  -3.724  -2.463
   37    HB2  PRO   4           HB2      PRO   4   5.005  -6.373  -2.207
   38    HB3  PRO   4           HB1      PRO   4   6.065  -5.071  -2.757
   39    HG2  PRO   4           HG2      PRO   4   5.822  -6.295  -0.038
   40    HG3  PRO   4           HG1      PRO   4   7.281  -5.797  -0.915
   41    HD2  PRO   4           HD2      PRO   4   6.244  -4.298   1.048
   42    HD3  PRO   4           HD1      PRO   4   6.980  -3.558  -0.389
   43    H    GLY   5           HN       GLY   5   2.116  -3.875  -2.668
   44    HA2  GLY   5           HA2      GLY   5   0.116  -5.072  -2.797
   45    HA3  GLY   5           HA1      GLY   5   0.788  -6.263  -1.692
   46    H    PHE   6           HN       PHE   6   1.466  -3.527  -0.169
   47    HA   PHE   6           HA       PHE   6  -1.047  -3.600   1.335
   48    HB2  PHE   6           HB2      PHE   6   1.763  -2.951   2.195
   49    HB3  PHE   6           HB1      PHE   6   0.361  -2.552   3.182
   50    HD1  PHE   6           HD1      PHE   6   2.823  -4.944   2.633
   51    HD2  PHE   6           HD2      PHE   6  -1.327  -4.555   3.475
   52    HE1  PHE   6           HE1      PHE   6   2.806  -7.215   3.585
   53    HE2  PHE   6           HE2      PHE   6  -1.351  -6.817   4.438
   54    HZ   PHE   6           HZ       PHE   6   0.715  -8.155   4.492
   55    H    SER   7           HN       SER   7  -2.025  -1.720   1.967
   56    HA   SER   7           HA       SER   7  -1.133   0.731   0.603
   57    HB2  SER   7           HB2      SER   7  -4.003  -0.058   1.166
   58    HB3  SER   7           HB1      SER   7  -3.433   1.265   0.150
   59    HG   SER   7           HG       SER   7  -3.406  -1.510  -0.342
   60    HA   PRO   8           HA       PRO   8  -1.488   2.509   4.680
   61    HB2  PRO   8           HB2      PRO   8  -1.639   5.171   3.563
   62    HB3  PRO   8           HB1      PRO   8  -0.240   4.378   4.297
   63    HG2  PRO   8           HG2      PRO   8  -0.416   5.020   1.637
   64    HG3  PRO   8           HG1      PRO   8   0.590   3.706   2.274
   65    HD2  PRO   8           HD2      PRO   8  -2.136   3.573   1.041
   66    HD3  PRO   8           HD1      PRO   8  -0.737   2.509   0.781
   67    H    PHE   9           HN       PHE   9  -3.293   2.455   5.751
   68    HA   PHE   9           HA       PHE   9  -5.774   3.444   4.600
   69    HB2  PHE   9           HB2      PHE   9  -5.201   1.783   7.060
   70    HB3  PHE   9           HB1      PHE   9  -6.813   2.314   6.583
   71    HD1  PHE   9           HD1      PHE   9  -7.093   1.912   3.877
   72    HD2  PHE   9           HD2      PHE   9  -4.839  -0.451   6.599
   73    HE1  PHE   9           HE1      PHE   9  -7.315  -0.007   2.379
   74    HE2  PHE   9           HE2      PHE   9  -5.056  -2.388   5.096
   75    HZ   PHE   9           HZ       PHE   9  -6.295  -2.172   2.976
  Start of MODEL    3
    1    H1   LYS   1           HT1      LYS   1   7.690   3.011   4.290
    2    H2   LYS   1           HT2      LYS   1   6.643   4.337   4.335
    3    H3   LYS   1           HT3      LYS   1   8.274   4.570   3.979
    4    HA   LYS   1           HA       LYS   1   6.914   4.717   2.000
    5    HB2  LYS   1           HB2      LYS   1   8.684   2.268   2.158
    6    HB3  LYS   1           HB1      LYS   1   8.104   2.982   0.660
    7    HG2  LYS   1           HG2      LYS   1   9.285   5.055   1.189
    8    HG3  LYS   1           HG1      LYS   1   9.860   4.333   2.691
    9    HD2  LYS   1           HD2      LYS   1  11.054   2.632   1.436
   10    HD3  LYS   1           HD1      LYS   1  10.451   3.301  -0.076
   11    HE2  LYS   1           HE2      LYS   1  12.234   4.715   1.894
   12    HE3  LYS   1           HE1      LYS   1  12.752   3.999   0.372
   13    HZ1  LYS   1           HZ1      LYS   1  11.193   5.552  -0.752
   14    HZ2  LYS   1           HZ2      LYS   1  12.481   6.322   0.046
   15    HZ3  LYS   1           HZ3      LYS   1  10.940   6.322   0.739
   16    H    ARG   2           HN       ARG   2   6.037   3.013   0.256
   17    HA   ARG   2           HA       ARG   2   3.760   1.774   1.598
   18    HB2  ARG   2           HB2      ARG   2   3.354   3.175  -0.383
   19    HB3  ARG   2           HB1      ARG   2   4.382   2.118  -1.345
   20    HG2  ARG   2           HG2      ARG   2   2.810   0.250  -0.856
   21    HG3  ARG   2           HG1      ARG   2   1.738   1.421  -0.086
   22    HD2  ARG   2           HD2      ARG   2   1.631   2.685  -2.190
   23    HD3  ARG   2           HD1      ARG   2   2.677   1.485  -2.946
   24    HE   ARG   2           HE       ARG   2   0.475   0.126  -1.893
   25   HH11  ARG   2          HH11      ARG   2   1.213   2.485  -4.348
   26   HH12  ARG   2          HH12      ARG   2  -0.144   2.086  -5.362
   27   HH21  ARG   2          HH21      ARG   2  -1.314  -0.478  -3.226
   28   HH22  ARG   2          HH22      ARG   2  -1.582   0.372  -4.724
   29    HA   PRO   3           HA       PRO   3   5.889  -2.189   1.328
   30    HB2  PRO   3           HB2      PRO   3   3.453  -3.231   2.576
   31    HB3  PRO   3           HB1      PRO   3   5.108  -3.207   3.194
   32    HG2  PRO   3           HG2      PRO   3   3.158  -1.642   4.238
   33    HG3  PRO   3           HG1      PRO   3   4.856  -1.138   4.172
   34    HD2  PRO   3           HD2      PRO   3   2.581  -0.375   2.381
   35    HD3  PRO   3           HD1      PRO   3   3.875   0.637   3.063
   36    HA   PRO   4           HA       PRO   4   4.104  -3.606  -2.466
   37    HB2  PRO   4           HB2      PRO   4   5.304  -6.205  -1.703
   38    HB3  PRO   4           HB1      PRO   4   5.546  -5.238  -3.162
   39    HG2  PRO   4           HG2      PRO   4   7.422  -5.376  -1.278
   40    HG3  PRO   4           HG1      PRO   4   7.108  -3.863  -2.147
   41    HD2  PRO   4           HD2      PRO   4   6.303  -4.669   0.615
   42    HD3  PRO   4           HD1      PRO   4   6.841  -3.087   0.012
   43    H    GLY   5           HN       GLY   5   2.002  -4.007  -2.613
   44    HA2  GLY   5           HA2      GLY   5   0.255  -5.630  -2.785
   45    HA3  GLY   5           HA1      GLY   5   0.956  -6.497  -1.428
   46    H    PHE   6           HN       PHE   6   1.064  -3.359  -0.533
   47    HA   PHE   6           HA       PHE   6  -1.535  -3.595   0.808
   48    HB2  PHE   6           HB2      PHE   6   1.022  -2.308   1.749
   49    HB3  PHE   6           HB1      PHE   6  -0.525  -2.121   2.578
   50    HD1  PHE   6           HD1      PHE   6   2.437  -3.945   2.505
   51    HD2  PHE   6           HD2      PHE   6  -1.756  -4.440   3.023
   52    HE1  PHE   6           HE1      PHE   6   2.840  -6.060   3.700
   53    HE2  PHE   6           HE2      PHE   6  -1.361  -6.558   4.224
   54    HZ   PHE   6           HZ       PHE   6   0.943  -7.371   4.558
   55    H    SER   7           HN       SER   7  -2.921  -1.906   0.870
   56    HA   SER   7           HA       SER   7  -2.648   0.047  -1.217
   57    HB2  SER   7           HB2      SER   7  -4.865  -0.159   0.821
   58    HB3  SER   7           HB1      SER   7  -4.936   0.541  -0.792
   59    HG   SER   7           HG       SER   7  -4.377  -1.663  -1.530
   60    HA   PRO   8           HA       PRO   8  -1.371   3.369   1.428
   61    HB2  PRO   8           HB2      PRO   8  -2.222   5.370  -0.394
   62    HB3  PRO   8           HB1      PRO   8  -0.614   4.650  -0.288
   63    HG2  PRO   8           HG2      PRO   8  -2.381   4.360  -2.418
   64    HG3  PRO   8           HG1      PRO   8  -0.986   3.318  -2.094
   65    HD2  PRO   8           HD2      PRO   8  -3.867   2.890  -1.444
   66    HD3  PRO   8           HD1      PRO   8  -2.652   1.715  -1.989
   67    H    PHE   9           HN       PHE   9  -2.470   3.931   3.135
   68    HA   PHE   9           HA       PHE   9  -5.257   4.725   2.947
   69    HB2  PHE   9           HB2      PHE   9  -3.500   4.137   5.336
   70    HB3  PHE   9           HB1      PHE   9  -5.190   4.627   5.444
   71    HD1  PHE   9           HD1      PHE   9  -6.684   3.177   3.636
   72    HD2  PHE   9           HD2      PHE   9  -3.163   1.935   5.667
   73    HE1  PHE   9           HE1      PHE   9  -7.374   0.829   3.391
   74    HE2  PHE   9           HE2      PHE   9  -3.849  -0.400   5.443
   75    HZ   PHE   9           HZ       PHE   9  -5.993  -0.946   4.200
  Start of MODEL    4
    1    H1   LYS   1           HT1      LYS   1   8.682   4.265   2.526
    2    H2   LYS   1           HT2      LYS   1   7.330   5.237   2.221
    3    H3   LYS   1           HT3      LYS   1   8.774   5.499   1.363
    4    HA   LYS   1           HA       LYS   1   7.251   4.379  -0.061
    5    HB2  LYS   1           HB2      LYS   1   9.669   3.730  -0.104
    6    HB3  LYS   1           HB1      LYS   1   9.290   2.396   0.975
    7    HG2  LYS   1           HG2      LYS   1   7.740   1.506  -0.743
    8    HG3  LYS   1           HG1      LYS   1   8.264   2.793  -1.828
    9    HD2  LYS   1           HD2      LYS   1  10.001   0.617  -0.659
   10    HD3  LYS   1           HD1      LYS   1   9.444   0.737  -2.326
   11    HE2  LYS   1           HE2      LYS   1  10.666   2.864  -2.550
   12    HE3  LYS   1           HE1      LYS   1  11.280   2.661  -0.911
   13    HZ1  LYS   1           HZ1      LYS   1  12.945   1.872  -2.374
   14    HZ2  LYS   1           HZ2      LYS   1  11.834   0.956  -3.270
   15    HZ3  LYS   1           HZ3      LYS   1  12.229   0.493  -1.689
   16    H    ARG   2           HN       ARG   2   5.566   2.996  -0.334
   17    HA   ARG   2           HA       ARG   2   4.422   1.862   2.075
   18    HB2  ARG   2           HB2      ARG   2   3.406   1.983  -0.765
   19    HB3  ARG   2           HB1      ARG   2   2.490   1.369   0.602
   20    HG2  ARG   2           HG2      ARG   2   2.617   3.583   1.663
   21    HG3  ARG   2           HG1      ARG   2   3.465   4.190   0.239
   22    HD2  ARG   2           HD2      ARG   2   1.084   4.735   0.145
   23    HD3  ARG   2           HD1      ARG   2   1.545   3.640  -1.159
   24    HE   ARG   2           HE       ARG   2   0.036   2.884   1.255
   25   HH11  ARG   2          HH11      ARG   2   1.061   2.255  -2.043
   26   HH12  ARG   2          HH12      ARG   2   0.010   0.881  -2.231
   27   HH21  ARG   2          HH21      ARG   2  -1.297   1.063   1.018
   28   HH22  ARG   2          HH22      ARG   2  -1.280   0.170  -0.479
   29    HA   PRO   3           HA       PRO   3   5.819  -2.267   1.419
   30    HB2  PRO   3           HB2      PRO   3   3.782  -3.621   2.634
   31    HB3  PRO   3           HB1      PRO   3   5.061  -2.779   3.515
   32    HG2  PRO   3           HG2      PRO   3   2.275  -1.875   2.914
   33    HG3  PRO   3           HG1      PRO   3   3.215  -1.700   4.408
   34    HD2  PRO   3           HD2      PRO   3   2.913   0.328   2.656
   35    HD3  PRO   3           HD1      PRO   3   4.389   0.113   3.613
   36    HA   PRO   4           HA       PRO   4   3.807  -3.363  -2.390
   37    HB2  PRO   4           HB2      PRO   4   5.125  -5.731  -2.767
   38    HB3  PRO   4           HB1      PRO   4   5.807  -4.147  -3.146
   39    HG2  PRO   4           HG2      PRO   4   6.234  -5.865  -0.734
   40    HG3  PRO   4           HG1      PRO   4   7.410  -4.912  -1.657
   41    HD2  PRO   4           HD2      PRO   4   6.403  -4.042   0.683
   42    HD3  PRO   4           HD1      PRO   4   6.801  -2.929  -0.641
   43    H    GLY   5           HN       GLY   5   2.037  -4.459  -2.921
   44    HA2  GLY   5           HA2      GLY   5   0.630  -6.347  -2.976
   45    HA3  GLY   5           HA1      GLY   5   1.351  -6.910  -1.479
   46    H    PHE   6           HN       PHE   6   0.999  -4.051  -0.493
   47    HA   PHE   6           HA       PHE   6  -1.686  -4.499   0.533
   48    HB2  PHE   6           HB2      PHE   6   0.539  -2.655   1.394
   49    HB3  PHE   6           HB1      PHE   6  -1.080  -2.597   2.092
   50    HD1  PHE   6           HD1      PHE   6   2.112  -3.898   2.471
   51    HD2  PHE   6           HD2      PHE   6  -1.978  -4.994   2.874
   52    HE1  PHE   6           HE1      PHE   6   2.750  -5.691   4.036
   53    HE2  PHE   6           HE2      PHE   6  -1.350  -6.785   4.439
   54    HZ   PHE   6           HZ       PHE   6   0.963  -7.156   5.027
   55    H    SER   7           HN       SER   7  -3.292  -3.651  -0.532
   56    HA   SER   7           HA       SER   7  -2.932  -1.075  -1.901
   57    HB2  SER   7           HB2      SER   7  -4.952  -3.230  -2.569
   58    HB3  SER   7           HB1      SER   7  -4.558  -1.799  -3.527
   59    HG   SER   7           HG       SER   7  -2.670  -3.819  -2.899
   60    HA   PRO   8           HA       PRO   8  -6.176   0.361   0.770
   61    HB2  PRO   8           HB2      PRO   8  -6.849   2.522  -0.972
   62    HB3  PRO   8           HB1      PRO   8  -5.780   2.574   0.429
   63    HG2  PRO   8           HG2      PRO   8  -4.972   2.932  -2.191
   64    HG3  PRO   8           HG1      PRO   8  -3.910   2.451  -0.857
   65    HD2  PRO   8           HD2      PRO   8  -5.229   0.748  -2.934
   66    HD3  PRO   8           HD1      PRO   8  -3.585   0.635  -2.271
   67    H    PHE   9           HN       PHE   9  -8.040  -0.620   0.859
   68    HA   PHE   9           HA       PHE   9  -9.650  -1.017  -1.546
   69    HB2  PHE   9           HB2      PHE   9  -9.788  -2.301   1.190
   70    HB3  PHE   9           HB1      PHE   9 -10.910  -2.653  -0.121
   71    HD1  PHE   9           HD1      PHE   9  -9.578  -3.047  -2.425
   72    HD2  PHE   9           HD2      PHE   9  -8.136  -3.874   1.478
   73    HE1  PHE   9           HE1      PHE   9  -8.016  -4.676  -3.366
   74    HE2  PHE   9           HE2      PHE   9  -6.555  -5.524   0.554
   75    HZ   PHE   9           HZ       PHE   9  -6.491  -5.929  -1.880
  Start of MODEL    5
    1    H1   LYS   1           HT1      LYS   1   7.007   4.879   3.429
    2    H2   LYS   1           HT2      LYS   1   8.678   4.972   3.165
    3    H3   LYS   1           HT3      LYS   1   8.025   3.657   4.019
    4    HA   LYS   1           HA       LYS   1   7.551   4.293   1.169
    5    HB2  LYS   1           HB2      LYS   1   9.064   2.018   2.473
    6    HB3  LYS   1           HB1      LYS   1   8.742   2.167   0.751
    7    HG2  LYS   1           HG2      LYS   1  10.387   4.083   2.382
    8    HG3  LYS   1           HG1      LYS   1  11.024   2.807   1.344
    9    HD2  LYS   1           HD2      LYS   1  10.000   3.855  -0.599
   10    HD3  LYS   1           HD1      LYS   1   9.315   5.116   0.430
   11    HE2  LYS   1           HE2      LYS   1  12.251   4.564   0.037
   12    HE3  LYS   1           HE1      LYS   1  11.345   5.879  -0.708
   13    HZ1  LYS   1           HZ1      LYS   1  11.726   5.504   2.218
   14    HZ2  LYS   1           HZ2      LYS   1  10.915   6.796   1.470
   15    HZ3  LYS   1           HZ3      LYS   1  12.585   6.599   1.249
   16    H    ARG   2           HN       ARG   2   5.977   3.136   0.172
   17    HA   ARG   2           HA       ARG   2   4.060   1.847   1.912
   18    HB2  ARG   2           HB2      ARG   2   3.993   2.245  -1.090
   19    HB3  ARG   2           HB1      ARG   2   2.645   1.720  -0.091
   20    HG2  ARG   2           HG2      ARG   2   2.690   3.862   1.083
   21    HG3  ARG   2           HG1      ARG   2   4.023   4.392   0.056
   22    HD2  ARG   2           HD2      ARG   2   2.557   4.061  -1.918
   23    HD3  ARG   2           HD1      ARG   2   1.230   3.677  -0.818
   24    HE   ARG   2           HE       ARG   2   2.581   6.252  -0.487
   25   HH11  ARG   2          HH11      ARG   2  -0.220   4.475  -1.594
   26   HH12  ARG   2          HH12      ARG   2  -1.269   5.865  -1.603
   27   HH21  ARG   2          HH21      ARG   2   1.235   8.116  -0.617
   28   HH22  ARG   2          HH22      ARG   2  -0.424   7.936  -1.094
   29    HA   PRO   3           HA       PRO   3   5.865  -2.180   1.279
   30    HB2  PRO   3           HB2      PRO   3   3.870  -3.570   2.531
   31    HB3  PRO   3           HB1      PRO   3   5.178  -2.738   3.379
   32    HG2  PRO   3           HG2      PRO   3   2.370  -1.841   2.880
   33    HG3  PRO   3           HG1      PRO   3   3.357  -1.685   4.346
   34    HD2  PRO   3           HD2      PRO   3   2.982   0.371   2.642
   35    HD3  PRO   3           HD1      PRO   3   4.499   0.146   3.536
   36    HA   PRO   4           HA       PRO   4   3.782  -3.471  -2.416
   37    HB2  PRO   4           HB2      PRO   4   5.207  -6.017  -2.041
   38    HB3  PRO   4           HB1      PRO   4   5.306  -4.856  -3.370
   39    HG2  PRO   4           HG2      PRO   4   7.319  -5.140  -1.609
   40    HG3  PRO   4           HG1      PRO   4   6.892  -3.565  -2.305
   41    HD2  PRO   4           HD2      PRO   4   6.244  -4.678   0.401
   42    HD3  PRO   4           HD1      PRO   4   6.753  -3.035  -0.055
   43    H    GLY   5           HN       GLY   5   2.178  -4.936  -3.095
   44    HA2  GLY   5           HA2      GLY   5   0.794  -6.852  -2.797
   45    HA3  GLY   5           HA1      GLY   5   1.239  -6.882  -1.097
   46    H    PHE   6           HN       PHE   6   0.697  -3.744  -1.743
   47    HA   PHE   6           HA       PHE   6  -2.133  -3.945  -0.985
   48    HB2  PHE   6           HB2      PHE   6  -0.055  -1.894  -0.204
   49    HB3  PHE   6           HB1      PHE   6  -1.775  -1.714   0.123
   50    HD1  PHE   6           HD1      PHE   6   1.261  -2.761   1.422
   51    HD2  PHE   6           HD2      PHE   6  -2.856  -3.823   1.338
   52    HE1  PHE   6           HE1      PHE   6   1.558  -4.040   3.508
   53    HE2  PHE   6           HE2      PHE   6  -2.579  -5.094   3.428
   54    HZ   PHE   6           HZ       PHE   6  -0.416  -5.271   4.482
   55    H    SER   7           HN       SER   7  -3.617  -2.841  -2.156
   56    HA   SER   7           HA       SER   7  -3.068  -1.927  -4.749
   57    HB2  SER   7           HB2      SER   7  -5.410  -1.236  -2.948
   58    HB3  SER   7           HB1      SER   7  -5.380  -1.076  -4.706
   59    HG   SER   7           HG       SER   7  -4.644  -3.560  -4.068
   60    HA   PRO   8           HA       PRO   8  -1.656   2.163  -4.085
   61    HB2  PRO   8           HB2      PRO   8  -2.918   3.200  -6.464
   62    HB3  PRO   8           HB1      PRO   8  -1.228   2.739  -6.232
   63    HG2  PRO   8           HG2      PRO   8  -2.972   1.396  -7.858
   64    HG3  PRO   8           HG1      PRO   8  -1.558   0.651  -7.095
   65    HD2  PRO   8           HD2      PRO   8  -4.428   0.587  -6.233
   66    HD3  PRO   8           HD1      PRO   8  -3.237  -0.731  -6.255
   67    H    PHE   9           HN       PHE   9  -2.484   3.308  -2.578
   68    HA   PHE   9           HA       PHE   9  -5.082   4.633  -2.964
   69    HB2  PHE   9           HB2      PHE   9  -3.678   3.821  -0.406
   70    HB3  PHE   9           HB1      PHE   9  -5.135   4.811  -0.460
   71    HD1  PHE   9           HD1      PHE   9  -6.989   3.755  -2.057
   72    HD2  PHE   9           HD2      PHE   9  -3.980   1.598   0.014
   73    HE1  PHE   9           HE1      PHE   9  -8.372   1.747  -2.177
   74    HE2  PHE   9           HE2      PHE   9  -5.367  -0.434  -0.077
   75    HZ   PHE   9           HZ       PHE   9  -7.572  -0.365  -1.178
  Start of MODEL    6
    1    H1   LYS   1           HT1      LYS   1   9.229   4.652   1.991
    2    H2   LYS   1           HT2      LYS   1   8.681   3.223   2.720
    3    H3   LYS   1           HT3      LYS   1   7.943   4.697   3.093
    4    HA   LYS   1           HA       LYS   1   6.970   4.906   1.002
    5    HB2  LYS   1           HB2      LYS   1   7.437   3.440  -0.855
    6    HB3  LYS   1           HB1      LYS   1   8.955   4.097  -0.257
    7    HG2  LYS   1           HG2      LYS   1   9.418   2.017   0.907
    8    HG3  LYS   1           HG1      LYS   1   7.871   1.362   0.363
    9    HD2  LYS   1           HD2      LYS   1   8.637   1.685  -1.985
   10    HD3  LYS   1           HD1      LYS   1  10.219   2.148  -1.356
   11    HE2  LYS   1           HE2      LYS   1  10.410  -0.028  -0.257
   12    HE3  LYS   1           HE1      LYS   1   8.840  -0.495  -0.904
   13    HZ1  LYS   1           HZ1      LYS   1  11.271   0.144  -2.484
   14    HZ2  LYS   1           HZ2      LYS   1   9.754  -0.220  -3.143
   15    HZ3  LYS   1           HZ3      LYS   1  10.596  -1.400  -2.267
   16    H    ARG   2           HN       ARG   2   5.536   3.029  -0.202
   17    HA   ARG   2           HA       ARG   2   4.148   1.772   2.027
   18    HB2  ARG   2           HB2      ARG   2   3.355   1.968  -0.881
   19    HB3  ARG   2           HB1      ARG   2   2.344   1.353   0.422
   20    HG2  ARG   2           HG2      ARG   2   3.070   3.825   1.345
   21    HG3  ARG   2           HG1      ARG   2   2.895   4.092  -0.392
   22    HD2  ARG   2           HD2      ARG   2   0.828   2.776   1.365
   23    HD3  ARG   2           HD1      ARG   2   0.816   4.475   0.906
   24    HE   ARG   2           HE       ARG   2   0.920   2.806  -1.388
   25   HH11  ARG   2          HH11      ARG   2  -1.216   3.945   1.121
   26   HH12  ARG   2          HH12      ARG   2  -2.654   3.828   0.151
   27   HH21  ARG   2          HH21      ARG   2  -0.982   2.643  -2.706
   28   HH22  ARG   2          HH22      ARG   2  -2.518   3.083  -2.032
   29    HA   PRO   3           HA       PRO   3   6.024  -2.163   1.289
   30    HB2  PRO   3           HB2      PRO   3   4.066  -3.697   2.470
   31    HB3  PRO   3           HB1      PRO   3   5.338  -2.854   3.358
   32    HG2  PRO   3           HG2      PRO   3   2.503  -2.041   2.884
   33    HG3  PRO   3           HG1      PRO   3   3.486  -1.892   4.352
   34    HD2  PRO   3           HD2      PRO   3   3.042   0.213   2.734
   35    HD3  PRO   3           HD1      PRO   3   4.585  -0.008   3.583
   36    HA   PRO   4           HA       PRO   4   4.370  -3.872  -2.419
   37    HB2  PRO   4           HB2      PRO   4   4.749  -6.535  -1.144
   38    HB3  PRO   4           HB1      PRO   4   5.331  -5.941  -2.703
   39    HG2  PRO   4           HG2      PRO   4   6.996  -6.180  -0.637
   40    HG3  PRO   4           HG1      PRO   4   7.117  -4.805  -1.751
   41    HD2  PRO   4           HD2      PRO   4   5.993  -4.914   1.009
   42    HD3  PRO   4           HD1      PRO   4   6.903  -3.616   0.209
   43    H    GLY   5           HN       GLY   5   2.392  -4.432  -3.177
   44    HA2  GLY   5           HA2      GLY   5   0.338  -5.686  -3.038
   45    HA3  GLY   5           HA1      GLY   5   0.477  -5.634  -1.287
   46    H    PHE   6           HN       PHE   6   1.393  -2.699  -1.985
   47    HA   PHE   6           HA       PHE   6  -1.325  -1.607  -2.130
   48    HB2  PHE   6           HB2      PHE   6   1.099  -0.520  -0.686
   49    HB3  PHE   6           HB1      PHE   6  -0.420   0.351  -0.871
   50    HD1  PHE   6           HD1      PHE   6   1.422  -1.582   1.317
   51    HD2  PHE   6           HD2      PHE   6  -2.546  -1.145  -0.152
   52    HE1  PHE   6           HE1      PHE   6   0.558  -2.670   3.344
   53    HE2  PHE   6           HE2      PHE   6  -3.421  -2.236   1.876
   54    HZ   PHE   6           HZ       PHE   6  -1.866  -3.004   3.626
   55    H    SER   7           HN       SER   7  -1.680  -0.776  -4.062
   56    HA   SER   7           HA       SER   7   0.290  -0.175  -5.968
   57    HB2  SER   7           HB2      SER   7  -2.580   0.776  -5.823
   58    HB3  SER   7           HB1      SER   7  -1.567   0.770  -7.269
   59    HG   SER   7           HG       SER   7  -3.114  -1.168  -6.421
   60    HA   PRO   8           HA       PRO   8   1.266   3.968  -4.512
   61    HB2  PRO   8           HB2      PRO   8   3.203   4.262  -6.581
   62    HB3  PRO   8           HB1      PRO   8   3.489   3.779  -4.909
   63    HG2  PRO   8           HG2      PRO   8   3.844   2.151  -7.136
   64    HG3  PRO   8           HG1      PRO   8   3.684   1.585  -5.466
   65    HD2  PRO   8           HD2      PRO   8   1.623   1.739  -7.620
   66    HD3  PRO   8           HD1      PRO   8   1.872   0.484  -6.390
   67    H    PHE   9           HN       PHE   9  -0.067   5.508  -4.965
   68    HA   PHE   9           HA       PHE   9  -1.191   7.181  -5.967
   69    HB2  PHE   9           HB2      PHE   9   0.944   6.813  -8.073
   70    HB3  PHE   9           HB1      PHE   9  -0.209   8.144  -8.050
   71    HD1  PHE   9           HD1      PHE   9   2.992   7.621  -7.572
   72    HD2  PHE   9           HD2      PHE   9  -0.330   8.958  -5.289
   73    HE1  PHE   9           HE1      PHE   9   4.517   8.870  -6.107
   74    HE2  PHE   9           HE2      PHE   9   1.185  10.222  -3.813
   75    HZ   PHE   9           HZ       PHE   9   3.523  10.180  -4.129
  Start of MODEL    7
    1    H1   LYS   1           HT1      LYS   1   8.949   3.292   2.888
    2    H2   LYS   1           HT2      LYS   1   7.891   4.588   3.186
    3    H3   LYS   1           HT3      LYS   1   9.267   4.823   2.229
    4    HA   LYS   1           HA       LYS   1   7.348   4.688   0.826
    5    HB2  LYS   1           HB2      LYS   1   9.001   2.152   0.692
    6    HB3  LYS   1           HB1      LYS   1   8.036   2.816  -0.617
    7    HG2  LYS   1           HG2      LYS   1   9.470   4.723  -0.801
    8    HG3  LYS   1           HG1      LYS   1  10.351   4.260   0.656
    9    HD2  LYS   1           HD2      LYS   1  11.126   2.219  -0.477
   10    HD3  LYS   1           HD1      LYS   1  10.264   2.714  -1.938
   11    HE2  LYS   1           HE2      LYS   1  11.667   4.622  -2.205
   12    HE3  LYS   1           HE1      LYS   1  12.382   4.383  -0.610
   13    HZ1  LYS   1           HZ1      LYS   1  13.837   3.630  -2.390
   14    HZ2  LYS   1           HZ2      LYS   1  12.661   2.515  -2.899
   15    HZ3  LYS   1           HZ3      LYS   1  13.383   2.351  -1.376
   16    H    ARG   2           HN       ARG   2   5.846   2.923  -0.205
   17    HA   ARG   2           HA       ARG   2   4.296   1.841   2.013
   18    HB2  ARG   2           HB2      ARG   2   3.648   2.183  -0.914
   19    HB3  ARG   2           HB1      ARG   2   2.560   1.431   0.246
   20    HG2  ARG   2           HG2      ARG   2   3.589   4.261   0.360
   21    HG3  ARG   2           HG1      ARG   2   1.970   3.758  -0.136
   22    HD2  ARG   2           HD2      ARG   2   1.506   2.913   2.063
   23    HD3  ARG   2           HD1      ARG   2   3.168   3.212   2.572
   24    HE   ARG   2           HE       ARG   2   1.890   5.588   1.648
   25   HH11  ARG   2          HH11      ARG   2   2.137   3.434   4.407
   26   HH12  ARG   2          HH12      ARG   2   1.701   4.657   5.559
   27   HH21  ARG   2          HH21      ARG   2   1.341   7.198   3.179
   28   HH22  ARG   2          HH22      ARG   2   1.289   6.793   4.867
   29    HA   PRO   3           HA       PRO   3   5.801  -2.260   1.394
   30    HB2  PRO   3           HB2      PRO   3   3.263  -3.151   2.602
   31    HB3  PRO   3           HB1      PRO   3   4.920  -3.376   3.174
   32    HG2  PRO   3           HG2      PRO   3   3.221  -1.687   4.393
   33    HG3  PRO   3           HG1      PRO   3   4.954  -1.336   4.259
   34    HD2  PRO   3           HD2      PRO   3   2.670  -0.251   2.643
   35    HD3  PRO   3           HD1      PRO   3   4.097   0.591   3.288
   36    HA   PRO   4           HA       PRO   4   3.720  -3.361  -2.401
   37    HB2  PRO   4           HB2      PRO   4   5.100  -5.696  -2.795
   38    HB3  PRO   4           HB1      PRO   4   5.710  -4.098  -3.235
   39    HG2  PRO   4           HG2      PRO   4   6.317  -5.759  -0.819
   40    HG3  PRO   4           HG1      PRO   4   7.406  -4.762  -1.801
   41    HD2  PRO   4           HD2      PRO   4   6.453  -3.927   0.580
   42    HD3  PRO   4           HD1      PRO   4   6.761  -2.805  -0.764
   43    H    GLY   5           HN       GLY   5   2.024  -4.619  -2.915
   44    HA2  GLY   5           HA2      GLY   5   0.785  -6.696  -2.756
   45    HA3  GLY   5           HA1      GLY   5   1.377  -6.866  -1.108
   46    H    PHE   6           HN       PHE   6   0.857  -3.814  -1.040
   47    HA   PHE   6           HA       PHE   6  -2.007  -4.011  -0.429
   48    HB2  PHE   6           HB2      PHE   6   0.059  -2.148   0.760
   49    HB3  PHE   6           HB1      PHE   6  -1.655  -2.163   1.163
   50    HD1  PHE   6           HD1      PHE   6   1.463  -3.188   2.263
   51    HD2  PHE   6           HD2      PHE   6  -2.525  -4.611   1.813
   52    HE1  PHE   6           HE1      PHE   6   1.867  -4.864   4.020
   53    HE2  PHE   6           HE2      PHE   6  -2.121  -6.296   3.562
   54    HZ   PHE   6           HZ       PHE   6   0.074  -6.428   4.671
   55    H    SER   7           HN       SER   7  -3.157  -3.126  -2.003
   56    HA   SER   7           HA       SER   7  -2.121  -0.666  -3.245
   57    HB2  SER   7           HB2      SER   7  -3.807  -2.793  -4.579
   58    HB3  SER   7           HB1      SER   7  -3.122  -1.361  -5.351
   59    HG   SER   7           HG       SER   7  -1.312  -2.974  -4.017
   60    HA   PRO   8           HA       PRO   8  -6.044   0.985  -1.977
   61    HB2  PRO   8           HB2      PRO   8  -5.567   3.405  -3.410
   62    HB3  PRO   8           HB1      PRO   8  -5.286   3.103  -1.692
   63    HG2  PRO   8           HG2      PRO   8  -3.301   3.584  -3.568
   64    HG3  PRO   8           HG1      PRO   8  -3.051   2.786  -2.007
   65    HD2  PRO   8           HD2      PRO   8  -3.431   1.569  -4.716
   66    HD3  PRO   8           HD1      PRO   8  -2.310   1.093  -3.422
   67    H    PHE   9           HN       PHE   9  -7.820   0.358  -2.887
   68    HA   PHE   9           HA       PHE   9  -8.212   0.500  -5.757
   69    HB2  PHE   9           HB2      PHE   9  -9.804  -0.786  -3.541
   70    HB3  PHE   9           HB1      PHE   9 -10.339  -0.759  -5.223
   71    HD1  PHE   9           HD1      PHE   9  -8.344  -1.502  -6.904
   72    HD2  PHE   9           HD2      PHE   9  -8.804  -2.680  -2.845
   73    HE1  PHE   9           HE1      PHE   9  -7.014  -3.526  -7.344
   74    HE2  PHE   9           HE2      PHE   9  -7.489  -4.696  -3.273
   75    HZ   PHE   9           HZ       PHE   9  -6.510  -5.069  -5.581
  Start of MODEL    8
    1    H1   LYS   1           HT1      LYS   1   8.533   2.728   3.560
    2    H2   LYS   1           HT2      LYS   1   7.497   3.965   4.065
    3    H3   LYS   1           HT3      LYS   1   8.969   4.351   3.325
    4    HA   LYS   1           HA       LYS   1   7.130   4.659   1.806
    5    HB2  LYS   1           HB2      LYS   1   8.777   2.233   1.059
    6    HB3  LYS   1           HB1      LYS   1   8.004   3.359  -0.047
    7    HG2  LYS   1           HG2      LYS   1   9.487   5.135   0.694
    8    HG3  LYS   1           HG1      LYS   1  10.240   4.041   1.853
    9    HD2  LYS   1           HD2      LYS   1  11.690   4.102  -0.009
   10    HD3  LYS   1           HD1      LYS   1  10.827   2.566  -0.119
   11    HE2  LYS   1           HE2      LYS   1   9.273   3.583  -1.738
   12    HE3  LYS   1           HE1      LYS   1  10.195   5.081  -1.646
   13    HZ1  LYS   1           HZ1      LYS   1  12.148   3.847  -2.457
   14    HZ2  LYS   1           HZ2      LYS   1  10.872   3.852  -3.569
   15    HZ3  LYS   1           HZ3      LYS   1  11.182   2.466  -2.644
   16    H    ARG   2           HN       ARG   2   5.731   3.282   0.219
   17    HA   ARG   2           HA       ARG   2   3.917   1.774   1.868
   18    HB2  ARG   2           HB2      ARG   2   3.920   2.252  -1.114
   19    HB3  ARG   2           HB1      ARG   2   2.646   1.413  -0.241
   20    HG2  ARG   2           HG2      ARG   2   2.377   3.521   1.126
   21    HG3  ARG   2           HG1      ARG   2   3.434   4.305  -0.049
   22    HD2  ARG   2           HD2      ARG   2   1.879   3.612  -1.847
   23    HD3  ARG   2           HD1      ARG   2   0.801   2.945  -0.625
   24    HE   ARG   2           HE       ARG   2   1.524   5.796  -0.534
   25   HH11  ARG   2          HH11      ARG   2  -0.912   3.287  -0.866
   26   HH12  ARG   2          HH12      ARG   2  -2.239   4.406  -0.870
   27   HH21  ARG   2          HH21      ARG   2  -0.225   7.258  -0.551
   28   HH22  ARG   2          HH22      ARG   2  -1.854   6.653  -0.638
   29    HA   PRO   3           HA       PRO   3   5.988  -2.128   1.249
   30    HB2  PRO   3           HB2      PRO   3   3.543  -3.240   2.456
   31    HB3  PRO   3           HB1      PRO   3   5.211  -3.314   3.033
   32    HG2  PRO   3           HG2      PRO   3   3.354  -1.804   4.254
   33    HG3  PRO   3           HG1      PRO   3   5.049  -1.293   4.143
   34    HD2  PRO   3           HD2      PRO   3   2.692  -0.426   2.509
   35    HD3  PRO   3           HD1      PRO   3   4.010   0.554   3.189
   36    HA   PRO   4           HA       PRO   4   4.191  -3.777  -2.427
   37    HB2  PRO   4           HB2      PRO   4   4.764  -6.451  -2.099
   38    HB3  PRO   4           HB1      PRO   4   5.907  -5.244  -2.698
   39    HG2  PRO   4           HG2      PRO   4   5.623  -6.399   0.042
   40    HG3  PRO   4           HG1      PRO   4   7.096  -5.984  -0.855
   41    HD2  PRO   4           HD2      PRO   4   6.124  -4.419   1.107
   42    HD3  PRO   4           HD1      PRO   4   6.940  -3.745  -0.318
   43    H    GLY   5           HN       GLY   5   2.266  -4.511  -3.088
   44    HA2  GLY   5           HA2      GLY   5   0.441  -6.072  -2.998
   45    HA3  GLY   5           HA1      GLY   5   0.661  -6.176  -1.261
   46    H    PHE   6           HN       PHE   6   1.030  -3.111  -1.464
   47    HA   PHE   6           HA       PHE   6  -1.801  -2.554  -1.080
   48    HB2  PHE   6           HB2      PHE   6   0.677  -0.963  -0.436
   49    HB3  PHE   6           HB1      PHE   6  -0.952  -0.312  -0.262
   50    HD1  PHE   6           HD1      PHE   6   1.634  -1.861   1.446
   51    HD2  PHE   6           HD2      PHE   6  -2.598  -1.961   1.047
   52    HE1  PHE   6           HE1      PHE   6   1.447  -2.888   3.672
   53    HE2  PHE   6           HE2      PHE   6  -2.792  -2.990   3.274
   54    HZ   PHE   6           HZ       PHE   6  -0.763  -3.457   4.591
   55    H    SER   7           HN       SER   7  -2.987  -1.793  -2.675
   56    HA   SER   7           HA       SER   7  -1.756  -0.747  -5.071
   57    HB2  SER   7           HB2      SER   7  -4.716  -0.935  -4.526
   58    HB3  SER   7           HB1      SER   7  -3.879  -1.017  -6.075
   59    HG   SER   7           HG       SER   7  -2.843  -2.969  -4.892
   60    HA   PRO   8           HA       PRO   8  -2.557   3.483  -3.790
   61    HB2  PRO   8           HB2      PRO   8  -1.460   4.439  -6.249
   62    HB3  PRO   8           HB1      PRO   8  -0.673   4.372  -4.672
   63    HG2  PRO   8           HG2      PRO   8   0.080   2.861  -6.857
   64    HG3  PRO   8           HG1      PRO   8   0.433   2.446  -5.167
   65    HD2  PRO   8           HD2      PRO   8  -1.776   1.444  -6.941
   66    HD3  PRO   8           HD1      PRO   8  -0.743   0.544  -5.804
   67    H    PHE   9           HN       PHE   9  -4.512   4.239  -3.961
   68    HA   PHE   9           HA       PHE   9  -6.081   3.852  -6.358
   69    HB2  PHE   9           HB2      PHE   9  -6.797   5.026  -3.665
   70    HB3  PHE   9           HB1      PHE   9  -7.932   4.833  -5.002
   71    HD1  PHE   9           HD1      PHE   9  -7.583   2.354  -6.102
   72    HD2  PHE   9           HD2      PHE   9  -7.087   3.435  -2.027
   73    HE1  PHE   9           HE1      PHE   9  -8.021   0.037  -5.450
   74    HE2  PHE   9           HE2      PHE   9  -7.515   1.099  -1.353
   75    HZ   PHE   9           HZ       PHE   9  -7.990  -0.605  -3.065
  Start of MODEL    9
    1    H1   LYS   1           HT1      LYS   1   7.382   4.884   3.328
    2    H2   LYS   1           HT2      LYS   1   6.360   5.592   2.180
    3    H3   LYS   1           HT3      LYS   1   8.031   5.860   2.103
    4    HA   LYS   1           HA       LYS   1   7.350   4.291   0.430
    5    HB2  LYS   1           HB2      LYS   1   9.576   4.076   1.458
    6    HB3  LYS   1           HB1      LYS   1   8.906   3.007   2.687
    7    HG2  LYS   1           HG2      LYS   1   8.322   1.391   0.917
    8    HG3  LYS   1           HG1      LYS   1   9.058   2.468  -0.275
    9    HD2  LYS   1           HD2      LYS   1  11.208   2.256   0.815
   10    HD3  LYS   1           HD1      LYS   1  10.493   1.264   2.090
   11    HE2  LYS   1           HE2      LYS   1  11.601  -0.182   0.528
   12    HE3  LYS   1           HE1      LYS   1   9.863  -0.399   0.350
   13    HZ1  LYS   1           HZ1      LYS   1   9.895   0.985  -1.611
   14    HZ2  LYS   1           HZ2      LYS   1  11.010  -0.277  -1.787
   15    HZ3  LYS   1           HZ3      LYS   1  11.555   1.290  -1.417
   16    H    ARG   2           HN       ARG   2   5.764   3.023  -0.162
   17    HA   ARG   2           HA       ARG   2   4.038   1.820   1.836
   18    HB2  ARG   2           HB2      ARG   2   3.842   1.822  -1.181
   19    HB3  ARG   2           HB1      ARG   2   2.597   1.265  -0.070
   20    HG2  ARG   2           HG2      ARG   2   2.280   3.481   0.782
   21    HG3  ARG   2           HG1      ARG   2   3.658   4.081  -0.151
   22    HD2  ARG   2           HD2      ARG   2   2.484   3.533  -2.228
   23    HD3  ARG   2           HD1      ARG   2   1.110   2.932  -1.299
   24    HE   ARG   2           HE       ARG   2   1.259   5.422  -0.387
   25   HH11  ARG   2          HH11      ARG   2   1.417   4.190  -3.670
   26   HH12  ARG   2          HH12      ARG   2   0.791   5.651  -4.373
   27   HH21  ARG   2          HH21      ARG   2   0.417   7.310  -1.315
   28   HH22  ARG   2          HH22      ARG   2   0.222   7.411  -3.037
   29    HA   PRO   3           HA       PRO   3   5.840  -2.228   1.393
   30    HB2  PRO   3           HB2      PRO   3   3.445  -3.319   2.645
   31    HB3  PRO   3           HB1      PRO   3   5.077  -3.187   3.303
   32    HG2  PRO   3           HG2      PRO   3   2.985  -1.725   4.233
   33    HG3  PRO   3           HG1      PRO   3   4.661  -1.146   4.277
   34    HD2  PRO   3           HD2      PRO   3   2.478  -0.490   2.334
   35    HD3  PRO   3           HD1      PRO   3   3.679   0.587   3.083
   36    HA   PRO   4           HA       PRO   4   4.011  -3.486  -2.460
   37    HB2  PRO   4           HB2      PRO   4   5.449  -6.014  -1.808
   38    HB3  PRO   4           HB1      PRO   4   5.487  -5.041  -3.284
   39    HG2  PRO   4           HG2      PRO   4   7.520  -4.976  -1.573
   40    HG3  PRO   4           HG1      PRO   4   6.971  -3.502  -2.390
   41    HD2  PRO   4           HD2      PRO   4   6.517  -4.390   0.422
   42    HD3  PRO   4           HD1      PRO   4   6.794  -2.755  -0.212
   43    H    GLY   5           HN       GLY   5   1.958  -4.067  -2.647
   44    HA2  GLY   5           HA2      GLY   5   0.404  -5.897  -2.823
   45    HA3  GLY   5           HA1      GLY   5   1.130  -6.599  -1.387
   46    H    PHE   6           HN       PHE   6   1.020  -3.567  -0.475
   47    HA   PHE   6           HA       PHE   6  -1.651  -3.895   0.685
   48    HB2  PHE   6           HB2      PHE   6   0.763  -2.427   1.741
   49    HB3  PHE   6           HB1      PHE   6  -0.825  -2.387   2.504
   50    HD1  PHE   6           HD1      PHE   6   2.277  -3.939   2.582
   51    HD2  PHE   6           HD2      PHE   6  -1.875  -4.823   2.829
   52    HE1  PHE   6           HE1      PHE   6   2.798  -6.033   3.764
   53    HE2  PHE   6           HE2      PHE   6  -1.365  -6.925   4.008
   54    HZ   PHE   6           HZ       PHE   6   0.975  -7.527   4.481
   55    H    SER   7           HN       SER   7  -3.195  -2.520   0.219
   56    HA   SER   7           HA       SER   7  -2.647  -0.318  -1.577
   57    HB2  SER   7           HB2      SER   7  -5.278  -1.231  -0.388
   58    HB3  SER   7           HB1      SER   7  -5.058  -0.151  -1.765
   59    HG   SER   7           HG       SER   7  -4.063  -2.807  -1.707
   60    HA   PRO   8           HA       PRO   8  -2.695   2.546   1.831
   61    HB2  PRO   8           HB2      PRO   8  -1.956   4.718   0.379
   62    HB3  PRO   8           HB1      PRO   8  -0.825   3.450   0.868
   63    HG2  PRO   8           HG2      PRO   8  -1.870   4.076  -1.791
   64    HG3  PRO   8           HG1      PRO   8  -0.485   3.073  -1.336
   65    HD2  PRO   8           HD2      PRO   8  -3.179   2.261  -2.044
   66    HD3  PRO   8           HD1      PRO   8  -1.737   1.256  -1.805
   67    H    PHE   9           HN       PHE   9  -4.559   3.190   2.589
   68    HA   PHE   9           HA       PHE   9  -6.524   4.454   0.850
   69    HB2  PHE   9           HB2      PHE   9  -6.653   3.452   3.695
   70    HB3  PHE   9           HB1      PHE   9  -7.977   4.322   2.917
   71    HD1  PHE   9           HD1      PHE   9  -8.508   3.360   0.470
   72    HD2  PHE   9           HD2      PHE   9  -6.805   1.163   3.688
   73    HE1  PHE   9           HE1      PHE   9  -9.314   1.279  -0.535
   74    HE2  PHE   9           HE2      PHE   9  -7.616  -0.935   2.689
   75    HZ   PHE   9           HZ       PHE   9  -8.879  -0.883   0.574
  Start of MODEL   10
    1    H1   LYS   1           HT1      LYS   1   8.270   5.765   2.057
    2    H2   LYS   1           HT2      LYS   1   7.523   4.910   3.311
    3    H3   LYS   1           HT3      LYS   1   6.584   5.630   2.103
    4    HA   LYS   1           HA       LYS   1   7.512   4.168   0.452
    5    HB2  LYS   1           HB2      LYS   1   8.860   2.220   1.230
    6    HB3  LYS   1           HB1      LYS   1   9.684   3.767   1.375
    7    HG2  LYS   1           HG2      LYS   1   9.293   3.821   3.749
    8    HG3  LYS   1           HG1      LYS   1   8.268   2.389   3.648
    9    HD2  LYS   1           HD2      LYS   1  10.181   1.040   2.976
   10    HD3  LYS   1           HD1      LYS   1  11.217   2.469   3.004
   11    HE2  LYS   1           HE2      LYS   1  10.889   2.716   5.373
   12    HE3  LYS   1           HE1      LYS   1   9.703   1.413   5.380
   13    HZ1  LYS   1           HZ1      LYS   1  11.914   0.725   6.178
   14    HZ2  LYS   1           HZ2      LYS   1  12.564   1.065   4.647
   15    HZ3  LYS   1           HZ3      LYS   1  11.403  -0.157   4.822
   16    H    ARG   2           HN       ARG   2   5.929   2.876  -0.153
   17    HA   ARG   2           HA       ARG   2   4.128   1.818   1.895
   18    HB2  ARG   2           HB2      ARG   2   3.854   2.396  -1.025
   19    HB3  ARG   2           HB1      ARG   2   2.763   1.244  -0.260
   20    HG2  ARG   2           HG2      ARG   2   2.171   2.991   1.391
   21    HG3  ARG   2           HG1      ARG   2   3.171   4.125   0.480
   22    HD2  ARG   2           HD2      ARG   2   1.752   4.115  -1.351
   23    HD3  ARG   2           HD1      ARG   2   1.012   2.580  -0.896
   24    HE   ARG   2           HE       ARG   2   0.503   4.570   1.068
   25   HH11  ARG   2          HH11      ARG   2  -0.454   3.696  -2.187
   26   HH12  ARG   2          HH12      ARG   2  -2.100   4.229  -1.969
   27   HH21  ARG   2          HH21      ARG   2  -1.625   5.297   1.324
   28   HH22  ARG   2          HH22      ARG   2  -2.766   5.130   0.032
   29    HA   PRO   3           HA       PRO   3   5.791  -2.241   1.428
   30    HB2  PRO   3           HB2      PRO   3   3.302  -3.249   2.582
   31    HB3  PRO   3           HB1      PRO   3   4.928  -3.250   3.267
   32    HG2  PRO   3           HG2      PRO   3   2.957  -1.677   4.234
   33    HG3  PRO   3           HG1      PRO   3   4.662  -1.193   4.255
   34    HD2  PRO   3           HD2      PRO   3   2.483  -0.382   2.368
   35    HD3  PRO   3           HD1      PRO   3   3.756   0.611   3.115
   36    HA   PRO   4           HA       PRO   4   3.909  -3.428  -2.446
   37    HB2  PRO   4           HB2      PRO   4   5.486  -5.901  -2.070
   38    HB3  PRO   4           HB1      PRO   4   5.522  -4.733  -3.391
   39    HG2  PRO   4           HG2      PRO   4   7.512  -4.880  -1.607
   40    HG3  PRO   4           HG1      PRO   4   6.990  -3.326  -2.289
   41    HD2  PRO   4           HD2      PRO   4   6.403  -4.520   0.391
   42    HD3  PRO   4           HD1      PRO   4   6.761  -2.834  -0.040
   43    H    GLY   5           HN       GLY   5   1.880  -4.122  -2.514
   44    HA2  GLY   5           HA2      GLY   5   0.180  -5.677  -2.563
   45    HA3  GLY   5           HA1      GLY   5   1.275  -6.849  -1.859
   46    H    PHE   6           HN       PHE   6   1.183  -4.014  -0.046
   47    HA   PHE   6           HA       PHE   6  -0.742  -5.243   1.793
   48    HB2  PHE   6           HB2      PHE   6   1.754  -3.671   2.416
   49    HB3  PHE   6           HB1      PHE   6   0.528  -4.063   3.620
   50    HD1  PHE   6           HD1      PHE   6   3.561  -5.044   2.264
   51    HD2  PHE   6           HD2      PHE   6  -0.134  -6.661   3.639
   52    HE1  PHE   6           HE1      PHE   6   4.656  -7.220   2.637
   53    HE2  PHE   6           HE2      PHE   6   0.957  -8.836   4.014
   54    HZ   PHE   6           HZ       PHE   6   3.287  -9.145   3.526
   55    H    SER   7           HN       SER   7  -2.353  -4.031   2.608
   56    HA   SER   7           HA       SER   7  -2.723  -1.405   1.410
   57    HB2  SER   7           HB2      SER   7  -4.675  -3.085   2.998
   58    HB3  SER   7           HB1      SER   7  -5.061  -1.613   2.102
   59    HG   SER   7           HG       SER   7  -4.245  -2.806   0.204
   60    HA   PRO   8           HA       PRO   8  -1.929   0.592   5.314
   61    HB2  PRO   8           HB2      PRO   8  -2.908   3.078   4.279
   62    HB3  PRO   8           HB1      PRO   8  -1.228   2.557   4.401
   63    HG2  PRO   8           HG2      PRO   8  -2.592   2.960   2.032
   64    HG3  PRO   8           HG1      PRO   8  -1.148   1.938   2.203
   65    HD2  PRO   8           HD2      PRO   8  -4.040   1.150   2.155
   66    HD3  PRO   8           HD1      PRO   8  -2.646   0.366   1.383
   67    H    PHE   9           HN       PHE   9  -3.215   0.365   6.946
   68    HA   PHE   9           HA       PHE   9  -6.064   0.960   6.713
   69    HB2  PHE   9           HB2      PHE   9  -4.509  -0.762   8.640
   70    HB3  PHE   9           HB1      PHE   9  -6.204  -0.352   8.895
   71    HD1  PHE   9           HD1      PHE   9  -7.699  -0.743   6.697
   72    HD2  PHE   9           HD2      PHE   9  -4.062  -2.741   7.622
   73    HE1  PHE   9           HE1      PHE   9  -8.361  -2.616   5.250
   74    HE2  PHE   9           HE2      PHE   9  -4.715  -4.611   6.189
   75    HZ   PHE   9           HZ       PHE   9  -6.899  -4.476   4.897
  Start of MODEL   11
    1    H1   LYS   1           HT1      LYS   1   6.793   4.820   3.613
    2    H2   LYS   1           HT2      LYS   1   8.481   4.869   3.452
    3    H3   LYS   1           HT3      LYS   1   7.735   3.530   4.175
    4    HA   LYS   1           HA       LYS   1   7.398   4.347   1.346
    5    HB2  LYS   1           HB2      LYS   1   9.655   3.480   1.807
    6    HB3  LYS   1           HB1      LYS   1   8.963   2.068   2.587
    7    HG2  LYS   1           HG2      LYS   1   7.919   1.451   0.418
    8    HG3  LYS   1           HG1      LYS   1   8.787   2.792  -0.329
    9    HD2  LYS   1           HD2      LYS   1  10.916   1.804   0.327
   10    HD3  LYS   1           HD1      LYS   1  10.066   0.473   1.118
   11    HE2  LYS   1           HE2      LYS   1  10.011   1.137  -1.829
   12    HE3  LYS   1           HE1      LYS   1  10.884  -0.199  -1.078
   13    HZ1  LYS   1           HZ1      LYS   1   7.945   0.154  -1.270
   14    HZ2  LYS   1           HZ2      LYS   1   8.682  -1.025  -0.293
   15    HZ3  LYS   1           HZ3      LYS   1   8.891  -1.065  -1.973
   16    H    ARG   2           HN       ARG   2   5.807   3.249   0.244
   17    HA   ARG   2           HA       ARG   2   3.897   1.771   1.800
   18    HB2  ARG   2           HB2      ARG   2   4.094   2.417  -1.130
   19    HB3  ARG   2           HB1      ARG   2   2.843   1.353  -0.504
   20    HG2  ARG   2           HG2      ARG   2   1.756   3.374  -0.548
   21    HG3  ARG   2           HG1      ARG   2   2.343   3.339   1.111
   22    HD2  ARG   2           HD2      ARG   2   2.781   5.513   0.248
   23    HD3  ARG   2           HD1      ARG   2   4.324   4.668   0.348
   24    HE   ARG   2           HE       ARG   2   3.562   4.172  -2.196
   25   HH11  ARG   2          HH11      ARG   2   3.819   7.144  -0.345
   26   HH12  ARG   2          HH12      ARG   2   4.156   8.118  -1.737
   27   HH21  ARG   2          HH21      ARG   2   3.994   5.471  -4.018
   28   HH22  ARG   2          HH22      ARG   2   4.205   7.185  -3.820
   29    HA   PRO   3           HA       PRO   3   5.907  -2.133   1.248
   30    HB2  PRO   3           HB2      PRO   3   3.591  -3.332   2.523
   31    HB3  PRO   3           HB1      PRO   3   5.223  -3.136   3.160
   32    HG2  PRO   3           HG2      PRO   3   3.073  -1.784   4.131
   33    HG3  PRO   3           HG1      PRO   3   4.728  -1.145   4.179
   34    HD2  PRO   3           HD2      PRO   3   2.504  -0.522   2.271
   35    HD3  PRO   3           HD1      PRO   3   3.685   0.576   3.022
   36    HA   PRO   4           HA       PRO   4   4.140  -3.707  -2.470
   37    HB2  PRO   4           HB2      PRO   4   5.202  -6.316  -1.537
   38    HB3  PRO   4           HB1      PRO   4   5.490  -5.464  -3.059
   39    HG2  PRO   4           HG2      PRO   4   7.367  -5.549  -1.177
   40    HG3  PRO   4           HG1      PRO   4   7.097  -4.070  -2.122
   41    HD2  PRO   4           HD2      PRO   4   6.263  -4.713   0.674
   42    HD3  PRO   4           HD1      PRO   4   6.858  -3.183   0.002
   43    H    GLY   5           HN       GLY   5   2.077  -4.180  -2.791
   44    HA2  GLY   5           HA2      GLY   5   0.217  -5.604  -2.828
   45    HA3  GLY   5           HA1      GLY   5   0.891  -6.494  -1.471
   46    H    PHE   6           HN       PHE   6   1.261  -3.459  -0.486
   47    HA   PHE   6           HA       PHE   6  -1.367  -3.430   0.808
   48    HB2  PHE   6           HB2      PHE   6   1.293  -2.368   1.751
   49    HB3  PHE   6           HB1      PHE   6  -0.230  -2.063   2.582
   50    HD1  PHE   6           HD1      PHE   6   2.579  -4.093   2.546
   51    HD2  PHE   6           HD2      PHE   6  -1.644  -4.294   2.985
   52    HE1  PHE   6           HE1      PHE   6   2.815  -6.220   3.753
   53    HE2  PHE   6           HE2      PHE   6  -1.418  -6.426   4.201
   54    HZ   PHE   6           HZ       PHE   6   0.815  -7.391   4.586
   55    H    SER   7           HN       SER   7  -2.718  -1.887   0.289
   56    HA   SER   7           HA       SER   7  -1.652   0.575  -0.915
   57    HB2  SER   7           HB2      SER   7  -4.231  -0.831  -1.617
   58    HB3  SER   7           HB1      SER   7  -3.611   0.636  -2.369
   59    HG   SER   7           HG       SER   7  -1.674  -1.092  -2.561
   60    HA   PRO   8           HA       PRO   8  -4.152   2.619   2.125
   61    HB2  PRO   8           HB2      PRO   8  -4.105   5.084   0.691
   62    HB3  PRO   8           HB1      PRO   8  -3.045   4.596   2.013
   63    HG2  PRO   8           HG2      PRO   8  -2.233   5.002  -0.600
   64    HG3  PRO   8           HG1      PRO   8  -1.355   4.041   0.602
   65    HD2  PRO   8           HD2      PRO   8  -3.205   3.123  -1.565
   66    HD3  PRO   8           HD1      PRO   8  -1.684   2.396  -1.004
   67    H    PHE   9           HN       PHE   9  -6.227   2.344   2.254
   68    HA   PHE   9           HA       PHE   9  -8.026   2.238   0.114
   69    HB2  PHE   9           HB2      PHE   9  -8.508   2.493   3.084
   70    HB3  PHE   9           HB1      PHE   9  -9.787   2.212   1.905
   71    HD1  PHE   9           HD1      PHE   9  -9.010   0.277   0.145
   72    HD2  PHE   9           HD2      PHE   9  -7.866   0.608   4.223
   73    HE1  PHE   9           HE1      PHE   9  -8.572  -2.133   0.203
   74    HE2  PHE   9           HE2      PHE   9  -7.417  -1.812   4.301
   75    HZ   PHE   9           HZ       PHE   9  -7.775  -3.191   2.287
  Start of MODEL   12
    1    H1   LYS   1           HT1      LYS   1   8.170   3.209   3.895
    2    H2   LYS   1           HT2      LYS   1   9.420   3.901   2.983
    3    H3   LYS   1           HT3      LYS   1   9.025   2.263   2.781
    4    HA   LYS   1           HA       LYS   1   7.308   4.574   2.098
    5    HB2  LYS   1           HB2      LYS   1   8.751   2.524   0.393
    6    HB3  LYS   1           HB1      LYS   1   7.571   3.667  -0.227
    7    HG2  LYS   1           HG2      LYS   1  10.171   4.424   1.097
    8    HG3  LYS   1           HG1      LYS   1   9.890   4.364  -0.646
    9    HD2  LYS   1           HD2      LYS   1   8.132   6.065  -0.406
   10    HD3  LYS   1           HD1      LYS   1   8.453   6.139   1.330
   11    HE2  LYS   1           HE2      LYS   1  10.750   6.863   0.872
   12    HE3  LYS   1           HE1      LYS   1  10.427   6.794  -0.859
   13    HZ1  LYS   1           HZ1      LYS   1   8.802   8.539  -0.617
   14    HZ2  LYS   1           HZ2      LYS   1  10.273   9.050   0.047
   15    HZ3  LYS   1           HZ3      LYS   1   9.011   8.562   1.066
   16    H    ARG   2           HN       ARG   2   5.735   3.316   0.262
   17    HA   ARG   2           HA       ARG   2   3.977   1.806   1.943
   18    HB2  ARG   2           HB2      ARG   2   3.077   3.294   0.235
   19    HB3  ARG   2           HB1      ARG   2   3.894   2.381  -1.025
   20    HG2  ARG   2           HG2      ARG   2   2.477   0.500  -0.697
   21    HG3  ARG   2           HG1      ARG   2   1.779   1.205   0.763
   22    HD2  ARG   2           HD2      ARG   2   1.526   2.403  -1.996
   23    HD3  ARG   2           HD1      ARG   2   0.312   1.372  -1.233
   24    HE   ARG   2           HE       ARG   2   1.173   3.900   0.019
   25   HH11  ARG   2          HH11      ARG   2  -1.349   1.902  -1.358
   26   HH12  ARG   2          HH12      ARG   2  -2.637   2.833  -0.668
   27   HH21  ARG   2          HH21      ARG   2  -0.523   5.117   0.946
   28   HH22  ARG   2          HH22      ARG   2  -2.172   4.644   0.659
   29    HA   PRO   3           HA       PRO   3   5.986  -2.092   1.177
   30    HB2  PRO   3           HB2      PRO   3   4.129  -3.643   2.440
   31    HB3  PRO   3           HB1      PRO   3   5.371  -2.712   3.291
   32    HG2  PRO   3           HG2      PRO   3   2.495  -2.050   2.807
   33    HG3  PRO   3           HG1      PRO   3   3.464  -1.820   4.276
   34    HD2  PRO   3           HD2      PRO   3   2.907   0.204   2.567
   35    HD3  PRO   3           HD1      PRO   3   4.425   0.121   3.482
   36    HA   PRO   4           HA       PRO   4   4.193  -3.823  -2.449
   37    HB2  PRO   4           HB2      PRO   4   4.936  -6.474  -1.335
   38    HB3  PRO   4           HB1      PRO   4   5.391  -5.735  -2.876
   39    HG2  PRO   4           HG2      PRO   4   7.137  -5.917  -0.873
   40    HG3  PRO   4           HG1      PRO   4   7.094  -4.486  -1.919
   41    HD2  PRO   4           HD2      PRO   4   6.039  -4.845   0.860
   42    HD3  PRO   4           HD1      PRO   4   6.838  -3.436   0.131
   43    H    GLY   5           HN       GLY   5   2.310  -4.727  -3.146
   44    HA2  GLY   5           HA2      GLY   5   0.440  -6.203  -2.925
   45    HA3  GLY   5           HA1      GLY   5   0.643  -6.141  -1.186
   46    H    PHE   6           HN       PHE   6   1.093  -3.155  -1.583
   47    HA   PHE   6           HA       PHE   6  -1.749  -2.453  -1.550
   48    HB2  PHE   6           HB2      PHE   6   0.645  -1.045  -0.354
   49    HB3  PHE   6           HB1      PHE   6  -0.981  -0.379  -0.364
   50    HD1  PHE   6           HD1      PHE   6   1.314  -2.140   1.544
   51    HD2  PHE   6           HD2      PHE   6  -2.813  -2.072   0.519
   52    HE1  PHE   6           HE1      PHE   6   0.781  -3.375   3.609
   53    HE2  PHE   6           HE2      PHE   6  -3.354  -3.294   2.575
   54    HZ   PHE   6           HZ       PHE   6  -1.560  -3.950   4.124
   55    H    SER   7           HN       SER   7  -2.535  -1.475  -3.265
   56    HA   SER   7           HA       SER   7  -0.990  -0.715  -5.486
   57    HB2  SER   7           HB2      SER   7  -3.806   0.181  -4.897
   58    HB3  SER   7           HB1      SER   7  -3.066  -0.087  -6.473
   59    HG   SER   7           HG       SER   7  -3.493  -2.147  -6.324
   60    HA   PRO   8           HA       PRO   8  -0.127   3.497  -4.158
   61    HB2  PRO   8           HB2      PRO   8   1.673   3.790  -6.332
   62    HB3  PRO   8           HB1      PRO   8   2.080   3.409  -4.656
   63    HG2  PRO   8           HG2      PRO   8   2.400   1.696  -6.842
   64    HG3  PRO   8           HG1      PRO   8   2.399   1.213  -5.139
   65    HD2  PRO   8           HD2      PRO   8   0.187   1.109  -7.143
   66    HD3  PRO   8           HD1      PRO   8   0.607  -0.049  -5.860
   67    H    PHE   9           HN       PHE   9  -1.526   4.982  -4.686
   68    HA   PHE   9           HA       PHE   9  -2.917   5.067  -7.138
   69    HB2  PHE   9           HB2      PHE   9  -2.810   6.996  -4.821
   70    HB3  PHE   9           HB1      PHE   9  -3.821   7.257  -6.242
   71    HD1  PHE   9           HD1      PHE   9  -5.159   5.017  -6.918
   72    HD2  PHE   9           HD2      PHE   9  -3.873   6.094  -3.014
   73    HE1  PHE   9           HE1      PHE   9  -6.899   3.588  -5.959
   74    HE2  PHE   9           HE2      PHE   9  -5.626   4.673  -2.037
   75    HZ   PHE   9           HZ       PHE   9  -7.147   3.414  -3.513
  Start of MODEL   13
    1    H1   LYS   1           HT1      LYS   1   8.164   4.493   2.901
    2    H2   LYS   1           HT2      LYS   1   7.069   5.490   2.075
    3    H3   LYS   1           HT3      LYS   1   8.709   5.483   1.634
    4    HA   LYS   1           HA       LYS   1   7.367   4.241   0.065
    5    HB2  LYS   1           HB2      LYS   1   9.690   3.576   0.399
    6    HB3  LYS   1           HB1      LYS   1   9.235   2.581   1.772
    7    HG2  LYS   1           HG2      LYS   1   7.923   1.137   0.289
    8    HG3  LYS   1           HG1      LYS   1   8.410   2.126  -1.087
    9    HD2  LYS   1           HD2      LYS   1  10.749   1.558  -0.671
   10    HD3  LYS   1           HD1      LYS   1  10.270   0.578   0.717
   11    HE2  LYS   1           HE2      LYS   1  10.672  -0.794  -1.275
   12    HE3  LYS   1           HE1      LYS   1   8.995  -0.897  -0.734
   13    HZ1  LYS   1           HZ1      LYS   1   8.380   0.686  -2.447
   14    HZ2  LYS   1           HZ2      LYS   1   9.146  -0.655  -3.137
   15    HZ3  LYS   1           HZ3      LYS   1   9.991   0.806  -2.963
   16    H    ARG   2           HN       ARG   2   5.633   2.966  -0.286
   17    HA   ARG   2           HA       ARG   2   4.310   1.829   2.035
   18    HB2  ARG   2           HB2      ARG   2   2.426   1.411   0.486
   19    HB3  ARG   2           HB1      ARG   2   2.924   3.095   0.513
   20    HG2  ARG   2           HG2      ARG   2   4.119   2.780  -1.592
   21    HG3  ARG   2           HG1      ARG   2   3.623   1.081  -1.613
   22    HD2  ARG   2           HD2      ARG   2   1.275   1.771  -1.664
   23    HD3  ARG   2           HD1      ARG   2   1.765   3.467  -1.631
   24    HE   ARG   2           HE       ARG   2   3.008   2.223  -3.818
   25   HH11  ARG   2          HH11      ARG   2  -0.171   3.209  -2.744
   26   HH12  ARG   2          HH12      ARG   2  -0.819   3.366  -4.347
   27   HH21  ARG   2          HH21      ARG   2   2.186   2.449  -5.924
   28   HH22  ARG   2          HH22      ARG   2   0.540   2.958  -6.167
   29    HA   PRO   3           HA       PRO   3   5.836  -2.259   1.423
   30    HB2  PRO   3           HB2      PRO   3   3.292  -3.222   2.552
   31    HB3  PRO   3           HB1      PRO   3   4.939  -3.398   3.174
   32    HG2  PRO   3           HG2      PRO   3   3.161  -1.747   4.352
   33    HG3  PRO   3           HG1      PRO   3   4.887  -1.353   4.258
   34    HD2  PRO   3           HD2      PRO   3   2.620  -0.340   2.592
   35    HD3  PRO   3           HD1      PRO   3   4.002   0.542   3.279
   36    HA   PRO   4           HA       PRO   4   4.064  -3.536  -2.475
   37    HB2  PRO   4           HB2      PRO   4   5.343  -6.120  -1.786
   38    HB3  PRO   4           HB1      PRO   4   5.540  -5.110  -3.224
   39    HG2  PRO   4           HG2      PRO   4   7.452  -5.229  -1.367
   40    HG3  PRO   4           HG1      PRO   4   7.069  -3.707  -2.191
   41    HD2  PRO   4           HD2      PRO   4   6.327  -4.611   0.561
   42    HD3  PRO   4           HD1      PRO   4   6.819  -3.003  -0.011
   43    H    GLY   5           HN       GLY   5   2.051  -4.148  -2.778
   44    HA2  GLY   5           HA2      GLY   5   0.286  -5.705  -2.807
   45    HA3  GLY   5           HA1      GLY   5   1.026  -6.547  -1.457
   46    H    PHE   6           HN       PHE   6   1.311  -3.613  -0.414
   47    HA   PHE   6           HA       PHE   6  -1.358  -3.513   0.794
   48    HB2  PHE   6           HB2      PHE   6   1.297  -2.676   1.983
   49    HB3  PHE   6           HB1      PHE   6  -0.276  -2.416   2.739
   50    HD1  PHE   6           HD1      PHE   6   2.493  -4.456   2.734
   51    HD2  PHE   6           HD2      PHE   6  -1.754  -4.666   2.832
   52    HE1  PHE   6           HE1      PHE   6   2.634  -6.696   3.753
   53    HE2  PHE   6           HE2      PHE   6  -1.625  -6.892   3.871
   54    HZ   PHE   6           HZ       PHE   6   0.538  -7.903   4.363
   55    H    SER   7           HN       SER   7  -2.495  -1.938  -0.058
   56    HA   SER   7           HA       SER   7  -1.137   0.619  -0.616
   57    HB2  SER   7           HB2      SER   7  -3.523  -0.539  -2.081
   58    HB3  SER   7           HB1      SER   7  -2.699   0.974  -2.449
   59    HG   SER   7           HG       SER   7  -1.014  -1.182  -2.353
   60    HA   PRO   8           HA       PRO   8  -4.194   2.302   2.100
   61    HB2  PRO   8           HB2      PRO   8  -4.066   4.927   0.944
   62    HB3  PRO   8           HB1      PRO   8  -3.221   4.336   2.375
   63    HG2  PRO   8           HG2      PRO   8  -1.978   5.050   0.019
   64    HG3  PRO   8           HG1      PRO   8  -1.294   3.958   1.238
   65    HD2  PRO   8           HD2      PRO   8  -2.720   3.288  -1.310
   66    HD3  PRO   8           HD1      PRO   8  -1.279   2.530  -0.599
   67    H    PHE   9           HN       PHE   9  -6.208   1.833   1.875
   68    HA   PHE   9           HA       PHE   9  -8.393   1.835   1.275
   69    HB2  PHE   9           HB2      PHE   9  -7.639   4.258  -0.375
   70    HB3  PHE   9           HB1      PHE   9  -9.281   3.752   0.030
   71    HD1  PHE   9           HD1      PHE   9  -7.028   6.150   0.824
   72    HD2  PHE   9           HD2      PHE   9  -9.309   3.099   2.716
   73    HE1  PHE   9           HE1      PHE   9  -6.875   7.361   2.972
   74    HE2  PHE   9           HE2      PHE   9  -9.173   4.297   4.845
   75    HZ   PHE   9           HZ       PHE   9  -7.943   6.440   4.991
  Start of MODEL   14
    1    H1   LYS   1           HT1      LYS   1   8.724   3.947   2.626
    2    H2   LYS   1           HT2      LYS   1   7.630   5.217   2.382
    3    H3   LYS   1           HT3      LYS   1   9.082   5.189   1.527
    4    HA   LYS   1           HA       LYS   1   7.208   4.538   0.150
    5    HB2  LYS   1           HB2      LYS   1   9.208   2.352   0.773
    6    HB3  LYS   1           HB1      LYS   1   8.168   2.377  -0.647
    7    HG2  LYS   1           HG2      LYS   1   9.205   4.486  -1.350
    8    HG3  LYS   1           HG1      LYS   1  10.287   4.406   0.041
    9    HD2  LYS   1           HD2      LYS   1  11.427   3.582  -1.930
   10    HD3  LYS   1           HD1      LYS   1  11.153   2.252  -0.804
   11    HE2  LYS   1           HE2      LYS   1  10.665   1.556  -3.083
   12    HE3  LYS   1           HE1      LYS   1   9.199   1.556  -2.107
   13    HZ1  LYS   1           HZ1      LYS   1  10.008   3.670  -4.041
   14    HZ2  LYS   1           HZ2      LYS   1   8.618   3.710  -3.077
   15    HZ3  LYS   1           HZ3      LYS   1   8.783   2.518  -4.270
   16    H    ARG   2           HN       ARG   2   5.705   2.815  -0.404
   17    HA   ARG   2           HA       ARG   2   4.350   1.850   2.006
   18    HB2  ARG   2           HB2      ARG   2   3.455   1.957  -0.890
   19    HB3  ARG   2           HB1      ARG   2   2.475   1.346   0.432
   20    HG2  ARG   2           HG2      ARG   2   2.547   3.547   1.500
   21    HG3  ARG   2           HG1      ARG   2   3.508   4.153   0.150
   22    HD2  ARG   2           HD2      ARG   2   1.113   4.729  -0.035
   23    HD3  ARG   2           HD1      ARG   2   1.689   3.747  -1.381
   24    HE   ARG   2           HE       ARG   2   0.451   1.923  -0.574
   25   HH11  ARG   2          HH11      ARG   2   0.077   4.764   1.432
   26   HH12  ARG   2          HH12      ARG   2  -1.349   4.181   2.236
   27   HH21  ARG   2          HH21      ARG   2  -1.397   1.108   0.500
   28   HH22  ARG   2          HH22      ARG   2  -2.221   2.096   1.683
   29    HA   PRO   3           HA       PRO   3   5.736  -2.330   1.520
   30    HB2  PRO   3           HB2      PRO   3   3.077  -3.117   2.540
   31    HB3  PRO   3           HB1      PRO   3   4.679  -3.453   3.208
   32    HG2  PRO   3           HG2      PRO   3   3.030  -1.687   4.366
   33    HG3  PRO   3           HG1      PRO   3   4.782  -1.416   4.317
   34    HD2  PRO   3           HD2      PRO   3   2.626  -0.206   2.635
   35    HD3  PRO   3           HD1      PRO   3   4.075   0.552   3.325
   36    HA   PRO   4           HA       PRO   4   3.905  -3.331  -2.408
   37    HB2  PRO   4           HB2      PRO   4   5.522  -5.774  -2.274
   38    HB3  PRO   4           HB1      PRO   4   5.602  -4.437  -3.424
   39    HG2  PRO   4           HG2      PRO   4   7.516  -4.835  -1.578
   40    HG3  PRO   4           HG1      PRO   4   7.045  -3.212  -2.114
   41    HD2  PRO   4           HD2      PRO   4   6.290  -4.673   0.389
   42    HD3  PRO   4           HD1      PRO   4   6.725  -2.964   0.165
   43    H    GLY   5           HN       GLY   5   1.827  -3.958  -2.253
   44    HA2  GLY   5           HA2      GLY   5   0.138  -5.531  -2.467
   45    HA3  GLY   5           HA1      GLY   5   1.297  -6.793  -2.087
   46    H    PHE   6           HN       PHE   6   1.805  -4.759   0.338
   47    HA   PHE   6           HA       PHE   6  -0.215  -6.089   1.999
   48    HB2  PHE   6           HB2      PHE   6   2.572  -5.203   2.741
   49    HB3  PHE   6           HB1      PHE   6   1.387  -5.836   3.884
   50    HD1  PHE   6           HD1      PHE   6   4.146  -6.683   1.998
   51    HD2  PHE   6           HD2      PHE   6   0.291  -8.148   3.040
   52    HE1  PHE   6           HE1      PHE   6   4.888  -8.969   1.493
   53    HE2  PHE   6           HE2      PHE   6   1.028 -10.447   2.542
   54    HZ   PHE   6           HZ       PHE   6   3.323 -10.858   1.763
   55    H    SER   7           HN       SER   7  -1.116  -4.919   3.774
   56    HA   SER   7           HA       SER   7  -1.369  -2.073   3.225
   57    HB2  SER   7           HB2      SER   7  -2.704  -3.735   5.376
   58    HB3  SER   7           HB1      SER   7  -3.162  -2.108   4.858
   59    HG   SER   7           HG       SER   7  -3.052  -3.943   2.812
   60    HA   PRO   8           HA       PRO   8   1.585  -1.148   6.408
   61    HB2  PRO   8           HB2      PRO   8   0.951   1.635   6.308
   62    HB3  PRO   8           HB1      PRO   8   2.282   0.812   5.500
   63    HG2  PRO   8           HG2      PRO   8   0.125   1.996   4.225
   64    HG3  PRO   8           HG1      PRO   8   1.184   0.765   3.510
   65    HD2  PRO   8           HD2      PRO   8  -1.506   0.455   4.771
   66    HD3  PRO   8           HD1      PRO   8  -0.829  -0.354   3.341
   67    H    PHE   9           HN       PHE   9   1.137  -1.561   8.413
   68    HA   PHE   9           HA       PHE   9  -1.303  -0.643   9.669
   69    HB2  PHE   9           HB2      PHE   9   0.880  -2.510  10.610
   70    HB3  PHE   9           HB1      PHE   9  -0.486  -2.027  11.614
   71    HD1  PHE   9           HD1      PHE   9  -2.810  -2.183  10.109
   72    HD2  PHE   9           HD2      PHE   9   0.670  -4.589   9.772
   73    HE1  PHE   9           HE1      PHE   9  -4.165  -3.987   9.136
   74    HE2  PHE   9           HE2      PHE   9  -0.666  -6.403   8.804
   75    HZ   PHE   9           HZ       PHE   9  -3.136  -6.050   8.429
  Start of MODEL   15
    1    H1   LYS   1           HT1      LYS   1   8.992   3.886   1.990
    2    H2   LYS   1           HT2      LYS   1   9.794   4.236   0.540
    3    H3   LYS   1           HT3      LYS   1   9.577   2.622   1.019
    4    HA   LYS   1           HA       LYS   1   7.458   4.538   0.259
    5    HB2  LYS   1           HB2      LYS   1   8.747   2.197  -1.118
    6    HB3  LYS   1           HB1      LYS   1   7.114   2.697  -1.532
    7    HG2  LYS   1           HG2      LYS   1   9.519   4.500  -1.651
    8    HG3  LYS   1           HG1      LYS   1   8.850   3.618  -3.026
    9    HD2  LYS   1           HD2      LYS   1   6.693   4.781  -2.688
   10    HD3  LYS   1           HD1      LYS   1   7.423   5.701  -1.368
   11    HE2  LYS   1           HE2      LYS   1   7.345   6.952  -3.504
   12    HE3  LYS   1           HE1      LYS   1   8.984   6.719  -2.906
   13    HZ1  LYS   1           HZ1      LYS   1   7.887   4.767  -4.812
   14    HZ2  LYS   1           HZ2      LYS   1   9.495   5.255  -4.575
   15    HZ3  LYS   1           HZ3      LYS   1   8.408   6.269  -5.397
   16    H    ARG   2           HN       ARG   2   5.472   2.992  -0.384
   17    HA   ARG   2           HA       ARG   2   4.653   1.874   2.145
   18    HB2  ARG   2           HB2      ARG   2   3.213   2.066  -0.508
   19    HB3  ARG   2           HB1      ARG   2   2.491   1.448   0.973
   20    HG2  ARG   2           HG2      ARG   2   3.505   4.248   0.510
   21    HG3  ARG   2           HG1      ARG   2   1.818   3.734   0.607
   22    HD2  ARG   2           HD2      ARG   2   2.144   3.033   2.912
   23    HD3  ARG   2           HD1      ARG   2   3.845   3.479   2.823
   24    HE   ARG   2           HE       ARG   2   2.121   5.674   2.215
   25   HH11  ARG   2          HH11      ARG   2   3.559   3.847   4.837
   26   HH12  ARG   2          HH12      ARG   2   3.388   5.138   5.996
   27   HH21  ARG   2          HH21      ARG   2   1.946   7.393   3.718
   28   HH22  ARG   2          HH22      ARG   2   2.477   7.146   5.360
   29    HA   PRO   3           HA       PRO   3   5.768  -2.308   1.450
   30    HB2  PRO   3           HB2      PRO   3   3.653  -3.632   2.577
   31    HB3  PRO   3           HB1      PRO   3   4.942  -2.861   3.508
   32    HG2  PRO   3           HG2      PRO   3   2.208  -1.849   2.856
   33    HG3  PRO   3           HG1      PRO   3   3.104  -1.749   4.383
   34    HD2  PRO   3           HD2      PRO   3   2.925   0.351   2.695
   35    HD3  PRO   3           HD1      PRO   3   4.377   0.043   3.666
   36    HA   PRO   4           HA       PRO   4   3.724  -3.307  -2.399
   37    HB2  PRO   4           HB2      PRO   4   5.116  -5.645  -2.816
   38    HB3  PRO   4           HB1      PRO   4   5.727  -4.042  -3.240
   39    HG2  PRO   4           HG2      PRO   4   6.329  -5.742  -0.858
   40    HG3  PRO   4           HG1      PRO   4   7.412  -4.708  -1.812
   41    HD2  PRO   4           HD2      PRO   4   6.432  -3.947   0.589
   42    HD3  PRO   4           HD1      PRO   4   6.755  -2.788  -0.714
   43    H    GLY   5           HN       GLY   5   2.080  -4.678  -2.991
   44    HA2  GLY   5           HA2      GLY   5   0.619  -6.497  -2.814
   45    HA3  GLY   5           HA1      GLY   5   1.475  -7.010  -1.369
   46    H    PHE   6           HN       PHE   6   1.101  -3.914  -0.764
   47    HA   PHE   6           HA       PHE   6  -1.570  -4.222   0.409
   48    HB2  PHE   6           HB2      PHE   6   0.849  -2.824   1.578
   49    HB3  PHE   6           HB1      PHE   6  -0.774  -2.739   2.260
   50    HD1  PHE   6           HD1      PHE   6   2.286  -4.335   2.480
   51    HD2  PHE   6           HD2      PHE   6  -1.887  -5.137   2.583
   52    HE1  PHE   6           HE1      PHE   6   2.718  -6.400   3.739
   53    HE2  PHE   6           HE2      PHE   6  -1.469  -7.202   3.854
   54    HZ   PHE   6           HZ       PHE   6   0.845  -7.837   4.426
   55    H    SER   7           HN       SER   7  -2.823  -2.277   0.579
   56    HA   SER   7           HA       SER   7  -1.980  -0.198  -1.327
   57    HB2  SER   7           HB2      SER   7  -4.814  -1.110  -0.773
   58    HB3  SER   7           HB1      SER   7  -4.317   0.103  -1.958
   59    HG   SER   7           HG       SER   7  -2.907  -2.097  -2.408
   60    HA   PRO   8           HA       PRO   8  -2.579   2.436   2.212
   61    HB2  PRO   8           HB2      PRO   8  -1.913   4.741   0.678
   62    HB3  PRO   8           HB1      PRO   8  -0.849   3.816   1.733
   63    HG2  PRO   8           HG2      PRO   8  -0.607   3.994  -1.025
   64    HG3  PRO   8           HG1      PRO   8   0.121   2.732  -0.011
   65    HD2  PRO   8           HD2      PRO   8  -2.402   2.658  -1.620
   66    HD3  PRO   8           HD1      PRO   8  -1.182   1.389  -1.380
   67    H    PHE   9           HN       PHE   9  -4.509   2.967   2.827
   68    HA   PHE   9           HA       PHE   9  -6.417   4.088   0.939
   69    HB2  PHE   9           HB2      PHE   9  -6.803   2.974   3.722
   70    HB3  PHE   9           HB1      PHE   9  -8.102   3.574   2.687
   71    HD1  PHE   9           HD1      PHE   9  -7.777   2.592   0.169
   72    HD2  PHE   9           HD2      PHE   9  -6.709   0.682   3.804
   73    HE1  PHE   9           HE1      PHE   9  -7.934   0.416  -0.944
   74    HE2  PHE   9           HE2      PHE   9  -6.860  -1.516   2.709
   75    HZ   PHE   9           HZ       PHE   9  -7.478  -1.652   0.317
  Start of MODEL   16
    1    H1   LYS   1           HT1      LYS   1   7.093   4.636   3.952
    2    H2   LYS   1           HT2      LYS   1   8.743   4.613   3.562
    3    H3   LYS   1           HT3      LYS   1   7.995   3.217   4.157
    4    HA   LYS   1           HA       LYS   1   7.335   4.542   1.587
    5    HB2  LYS   1           HB2      LYS   1   8.893   2.006   2.158
    6    HB3  LYS   1           HB1      LYS   1   8.362   2.516   0.563
    7    HG2  LYS   1           HG2      LYS   1  10.291   3.997   2.340
    8    HG3  LYS   1           HG1      LYS   1  10.710   3.024   0.929
    9    HD2  LYS   1           HD2      LYS   1   9.341   4.551  -0.467
   10    HD3  LYS   1           HD1      LYS   1   9.072   5.559   0.955
   11    HE2  LYS   1           HE2      LYS   1  11.724   4.925  -0.328
   12    HE3  LYS   1           HE1      LYS   1  10.869   6.464  -0.393
   13    HZ1  LYS   1           HZ1      LYS   1  11.146   6.682   1.996
   14    HZ2  LYS   1           HZ2      LYS   1  12.649   6.492   1.241
   15    HZ3  LYS   1           HZ3      LYS   1  11.949   5.187   2.067
   16    H    ARG   2           HN       ARG   2   6.122   2.981   0.178
   17    HA   ARG   2           HA       ARG   2   3.950   1.851   1.733
   18    HB2  ARG   2           HB2      ARG   2   3.340   3.237  -0.155
   19    HB3  ARG   2           HB1      ARG   2   4.321   2.266  -1.245
   20    HG2  ARG   2           HG2      ARG   2   2.839   0.381  -0.942
   21    HG3  ARG   2           HG1      ARG   2   1.893   1.296   0.237
   22    HD2  ARG   2           HD2      ARG   2   0.830   1.278  -1.972
   23    HD3  ARG   2           HD1      ARG   2   1.282   2.903  -1.465
   24    HE   ARG   2           HE       ARG   2   3.320   1.708  -3.049
   25   HH11  ARG   2          HH11      ARG   2   0.161   3.185  -3.289
   26   HH12  ARG   2          HH12      ARG   2   0.439   3.827  -4.881
   27   HH21  ARG   2          HH21      ARG   2   3.699   2.506  -5.150
   28   HH22  ARG   2          HH22      ARG   2   2.476   3.465  -5.939
   29    HA   PRO   3           HA       PRO   3   5.787  -2.207   1.352
   30    HB2  PRO   3           HB2      PRO   3   3.349  -3.219   2.583
   31    HB3  PRO   3           HB1      PRO   3   4.990  -3.187   3.233
   32    HG2  PRO   3           HG2      PRO   3   2.985  -1.630   4.201
   33    HG3  PRO   3           HG1      PRO   3   4.689  -1.141   4.234
   34    HD2  PRO   3           HD2      PRO   3   2.513  -0.324   2.340
   35    HD3  PRO   3           HD1      PRO   3   3.801   0.660   3.071
   36    HA   PRO   4           HA       PRO   4   3.743  -3.422  -2.422
   37    HB2  PRO   4           HB2      PRO   4   5.498  -5.789  -2.195
   38    HB3  PRO   4           HB1      PRO   4   5.372  -4.596  -3.493
   39    HG2  PRO   4           HG2      PRO   4   7.480  -4.634  -1.849
   40    HG3  PRO   4           HG1      PRO   4   6.801  -3.111  -2.441
   41    HD2  PRO   4           HD2      PRO   4   6.454  -4.418   0.229
   42    HD3  PRO   4           HD1      PRO   4   6.702  -2.701  -0.162
   43    H    GLY   5           HN       GLY   5   1.846  -4.398  -2.603
   44    HA2  GLY   5           HA2      GLY   5   0.464  -6.320  -2.623
   45    HA3  GLY   5           HA1      GLY   5   1.468  -7.027  -1.372
   46    H    PHE   6           HN       PHE   6   1.163  -4.122  -0.173
   47    HA   PHE   6           HA       PHE   6  -1.320  -4.790   1.235
   48    HB2  PHE   6           HB2      PHE   6   1.076  -3.208   2.170
   49    HB3  PHE   6           HB1      PHE   6  -0.409  -3.418   3.100
   50    HD1  PHE   6           HD1      PHE   6   2.809  -4.601   2.642
   51    HD2  PHE   6           HD2      PHE   6  -1.156  -5.973   3.322
   52    HE1  PHE   6           HE1      PHE   6   3.701  -6.707   3.561
   53    HE2  PHE   6           HE2      PHE   6  -0.279  -8.075   4.236
   54    HZ   PHE   6           HZ       PHE   6   2.140  -8.455   4.348
   55    H    SER   7           HN       SER   7  -2.955  -3.650   0.480
   56    HA   SER   7           HA       SER   7  -2.574  -0.990  -0.601
   57    HB2  SER   7           HB2      SER   7  -5.150  -2.533  -0.208
   58    HB3  SER   7           HB1      SER   7  -4.894  -1.146  -1.264
   59    HG   SER   7           HG       SER   7  -3.857  -3.776  -1.532
   60    HA   PRO   8           HA       PRO   8  -3.882   0.982   3.147
   61    HB2  PRO   8           HB2      PRO   8  -4.737   3.361   1.876
   62    HB3  PRO   8           HB1      PRO   8  -3.135   3.035   2.539
   63    HG2  PRO   8           HG2      PRO   8  -3.735   3.401  -0.167
   64    HG3  PRO   8           HG1      PRO   8  -2.250   2.687   0.484
   65    HD2  PRO   8           HD2      PRO   8  -4.678   1.341  -0.602
   66    HD3  PRO   8           HD1      PRO   8  -2.971   0.864  -0.744
   67    H    PHE   9           HN       PHE   9  -5.687   0.448   4.118
   68    HA   PHE   9           HA       PHE   9  -8.249   0.540   2.746
   69    HB2  PHE   9           HB2      PHE   9  -7.423  -0.626   5.411
   70    HB3  PHE   9           HB1      PHE   9  -9.062  -0.704   4.758
   71    HD1  PHE   9           HD1      PHE   9  -8.995  -1.467   2.142
   72    HD2  PHE   9           HD2      PHE   9  -6.208  -2.579   5.160
   73    HE1  PHE   9           HE1      PHE   9  -8.394  -3.455   0.846
   74    HE2  PHE   9           HE2      PHE   9  -5.609  -4.585   3.866
   75    HZ   PHE   9           HZ       PHE   9  -6.705  -5.025   1.704
  Start of MODEL   17
    1    H1   LYS   1           HT1      LYS   1   8.934   5.236   2.026
    2    H2   LYS   1           HT2      LYS   1   8.448   3.962   3.041
    3    H3   LYS   1           HT3      LYS   1   7.396   5.257   2.735
    4    HA   LYS   1           HA       LYS   1   7.125   4.650   0.493
    5    HB2  LYS   1           HB2      LYS   1   8.223   2.647  -0.425
    6    HB3  LYS   1           HB1      LYS   1   9.363   3.913  -0.002
    7    HG2  LYS   1           HG2      LYS   1   9.877   2.708   2.090
    8    HG3  LYS   1           HG1      LYS   1   8.786   1.419   1.581
    9    HD2  LYS   1           HD2      LYS   1  10.153   1.063  -0.420
   10    HD3  LYS   1           HD1      LYS   1  11.259   2.332   0.116
   11    HE2  LYS   1           HE2      LYS   1  11.746   1.058   2.131
   12    HE3  LYS   1           HE1      LYS   1  10.636  -0.208   1.614
   13    HZ1  LYS   1           HZ1      LYS   1  12.892  -0.822   1.097
   14    HZ2  LYS   1           HZ2      LYS   1  13.126   0.615   0.223
   15    HZ3  LYS   1           HZ3      LYS   1  12.035  -0.556  -0.339
   16    H    ARG   2           HN       ARG   2   5.617   3.064  -0.204
   17    HA   ARG   2           HA       ARG   2   4.252   1.826   2.053
   18    HB2  ARG   2           HB2      ARG   2   3.476   2.110  -0.856
   19    HB3  ARG   2           HB1      ARG   2   2.490   1.288   0.344
   20    HG2  ARG   2           HG2      ARG   2   2.367   3.402   1.626
   21    HG3  ARG   2           HG1      ARG   2   3.262   4.199   0.331
   22    HD2  ARG   2           HD2      ARG   2   1.484   3.611  -1.251
   23    HD3  ARG   2           HD1      ARG   2   0.591   2.822   0.048
   24    HE   ARG   2           HE       ARG   2   1.253   5.611   0.487
   25   HH11  ARG   2          HH11      ARG   2  -1.125   3.329  -0.683
   26   HH12  ARG   2          HH12      ARG   2  -2.465   4.411  -0.471
   27   HH21  ARG   2          HH21      ARG   2  -0.523   7.045   0.786
   28   HH22  ARG   2          HH22      ARG   2  -2.127   6.514   0.353
   29    HA   PRO   3           HA       PRO   3   5.907  -2.205   1.356
   30    HB2  PRO   3           HB2      PRO   3   3.398  -3.242   2.509
   31    HB3  PRO   3           HB1      PRO   3   5.055  -3.408   3.098
   32    HG2  PRO   3           HG2      PRO   3   3.285  -1.821   4.338
   33    HG3  PRO   3           HG1      PRO   3   5.004  -1.396   4.225
   34    HD2  PRO   3           HD2      PRO   3   2.687  -0.369   2.621
   35    HD3  PRO   3           HD1      PRO   3   4.070   0.516   3.295
   36    HA   PRO   4           HA       PRO   4   4.111  -3.614  -2.443
   37    HB2  PRO   4           HB2      PRO   4   5.093  -6.277  -1.606
   38    HB3  PRO   4           HB1      PRO   4   5.436  -5.372  -3.083
   39    HG2  PRO   4           HG2      PRO   4   7.285  -5.600  -1.168
   40    HG3  PRO   4           HG1      PRO   4   7.082  -4.073  -2.054
   41    HD2  PRO   4           HD2      PRO   4   6.140  -4.822   0.687
   42    HD3  PRO   4           HD1      PRO   4   6.838  -3.289   0.122
   43    H    GLY   5           HN       GLY   5   2.215  -4.512  -3.082
   44    HA2  GLY   5           HA2      GLY   5   0.504  -6.215  -2.918
   45    HA3  GLY   5           HA1      GLY   5   0.791  -6.274  -1.184
   46    H    PHE   6           HN       PHE   6   1.010  -3.154  -1.667
   47    HA   PHE   6           HA       PHE   6  -1.831  -2.678  -1.213
   48    HB2  PHE   6           HB2      PHE   6   0.627  -1.061  -0.567
   49    HB3  PHE   6           HB1      PHE   6  -0.986  -0.362  -0.501
   50    HD1  PHE   6           HD1      PHE   6   1.506  -1.813   1.370
   51    HD2  PHE   6           HD2      PHE   6  -2.716  -1.921   0.873
   52    HE1  PHE   6           HE1      PHE   6   1.263  -2.708   3.650
   53    HE2  PHE   6           HE2      PHE   6  -2.969  -2.803   3.152
   54    HZ   PHE   6           HZ       PHE   6  -1.066  -3.127   4.562
   55    H    SER   7           HN       SER   7  -2.927  -2.215  -2.970
   56    HA   SER   7           HA       SER   7  -1.733  -1.063  -5.313
   57    HB2  SER   7           HB2      SER   7  -4.678  -1.401  -4.724
   58    HB3  SER   7           HB1      SER   7  -3.892  -1.342  -6.303
   59    HG   SER   7           HG       SER   7  -3.819  -3.394  -4.360
   60    HA   PRO   8           HA       PRO   8  -2.525   3.085  -3.819
   61    HB2  PRO   8           HB2      PRO   8  -1.084   4.150  -6.038
   62    HB3  PRO   8           HB1      PRO   8  -0.507   3.934  -4.384
   63    HG2  PRO   8           HG2      PRO   8   0.442   2.550  -6.578
   64    HG3  PRO   8           HG1      PRO   8   0.600   2.021  -4.897
   65    HD2  PRO   8           HD2      PRO   8  -1.398   1.188  -6.963
   66    HD3  PRO   8           HD1      PRO   8  -0.555   0.201  -5.746
   67    H    PHE   9           HN       PHE   9  -4.407   3.848  -4.128
   68    HA   PHE   9           HA       PHE   9  -6.288   4.751  -4.992
   69    HB2  PHE   9           HB2      PHE   9  -4.398   5.598  -7.194
   70    HB3  PHE   9           HB1      PHE   9  -6.053   6.173  -7.019
   71    HD1  PHE   9           HD1      PHE   9  -3.018   7.409  -6.742
   72    HD2  PHE   9           HD2      PHE   9  -6.319   6.583  -4.197
   73    HE1  PHE   9           HE1      PHE   9  -2.258   9.167  -5.196
   74    HE2  PHE   9           HE2      PHE   9  -5.572   8.333  -2.651
   75    HZ   PHE   9           HZ       PHE   9  -3.536   9.634  -3.138
  Start of MODEL   18
    1    H1   LYS   1           HT1      LYS   1   9.125   3.272   2.216
    2    H2   LYS   1           HT2      LYS   1   8.123   4.569   2.641
    3    H3   LYS   1           HT3      LYS   1   9.341   4.784   1.477
    4    HA   LYS   1           HA       LYS   1   7.213   4.619   0.401
    5    HB2  LYS   1           HB2      LYS   1   8.927   2.142   0.058
    6    HB3  LYS   1           HB1      LYS   1   7.695   2.672  -1.077
    7    HG2  LYS   1           HG2      LYS   1   8.934   4.648  -1.601
    8    HG3  LYS   1           HG1      LYS   1  10.110   4.301  -0.331
    9    HD2  LYS   1           HD2      LYS   1  10.763   2.240  -1.526
   10    HD3  LYS   1           HD1      LYS   1   9.599   2.632  -2.794
   11    HE2  LYS   1           HE2      LYS   1  10.815   4.589  -3.408
   12    HE3  LYS   1           HE1      LYS   1  11.881   4.437  -2.012
   13    HZ1  LYS   1           HZ1      LYS   1  12.950   3.663  -4.037
   14    HZ2  LYS   1           HZ2      LYS   1  11.716   2.525  -4.280
   15    HZ3  LYS   1           HZ3      LYS   1  12.743   2.383  -2.943
   16    H    ARG   2           HN       ARG   2   5.475   3.063  -0.274
   17    HA   ARG   2           HA       ARG   2   4.362   1.847   2.100
   18    HB2  ARG   2           HB2      ARG   2   3.310   2.188  -0.711
   19    HB3  ARG   2           HB1      ARG   2   2.432   1.316   0.536
   20    HG2  ARG   2           HG2      ARG   2   3.241   4.211   0.642
   21    HG3  ARG   2           HG1      ARG   2   1.618   3.586   0.349
   22    HD2  ARG   2           HD2      ARG   2   1.609   2.531   2.549
   23    HD3  ARG   2           HD1      ARG   2   3.238   3.141   2.851
   24    HE   ARG   2           HE       ARG   2   1.141   5.098   2.270
   25   HH11  ARG   2          HH11      ARG   2   3.162   3.533   4.678
   26   HH12  ARG   2          HH12      ARG   2   2.865   4.735   5.890
   27   HH21  ARG   2          HH21      ARG   2   0.743   6.667   3.864
   28   HH22  ARG   2          HH22      ARG   2   1.501   6.528   5.426
   29    HA   PRO   3           HA       PRO   3   5.935  -2.233   1.360
   30    HB2  PRO   3           HB2      PRO   3   3.849  -3.644   2.512
   31    HB3  PRO   3           HB1      PRO   3   5.192  -2.927   3.408
   32    HG2  PRO   3           HG2      PRO   3   2.424  -1.889   2.979
   33    HG3  PRO   3           HG1      PRO   3   3.442  -1.818   4.431
   34    HD2  PRO   3           HD2      PRO   3   3.103   0.314   2.819
   35    HD3  PRO   3           HD1      PRO   3   4.640   0.000   3.651
   36    HA   PRO   4           HA       PRO   4   4.127  -3.609  -2.436
   37    HB2  PRO   4           HB2      PRO   4   4.842  -6.265  -2.245
   38    HB3  PRO   4           HB1      PRO   4   5.899  -4.980  -2.831
   39    HG2  PRO   4           HG2      PRO   4   5.789  -6.260  -0.140
   40    HG3  PRO   4           HG1      PRO   4   7.192  -5.710  -1.074
   41    HD2  PRO   4           HD2      PRO   4   6.211  -4.289   0.987
   42    HD3  PRO   4           HD1      PRO   4   6.921  -3.504  -0.439
   43    H    GLY   5           HN       GLY   5   2.315  -4.616  -3.170
   44    HA2  GLY   5           HA2      GLY   5   0.567  -6.240  -3.007
   45    HA3  GLY   5           HA1      GLY   5   0.773  -6.232  -1.265
   46    H    PHE   6           HN       PHE   6   1.022  -3.213  -1.538
   47    HA   PHE   6           HA       PHE   6  -1.857  -2.707  -1.486
   48    HB2  PHE   6           HB2      PHE   6   0.425  -1.183  -0.213
   49    HB3  PHE   6           HB1      PHE   6  -1.260  -0.680  -0.162
   50    HD1  PHE   6           HD1      PHE   6   1.221  -2.248   1.636
   51    HD2  PHE   6           HD2      PHE   6  -2.887  -2.672   0.629
   52    HE1  PHE   6           HE1      PHE   6   0.873  -3.612   3.649
   53    HE2  PHE   6           HE2      PHE   6  -3.247  -4.048   2.641
   54    HZ   PHE   6           HZ       PHE   6  -1.357  -4.518   4.152
   55    H    SER   7           HN       SER   7  -2.605  -1.852  -3.296
   56    HA   SER   7           HA       SER   7  -0.840  -0.607  -5.183
   57    HB2  SER   7           HB2      SER   7  -3.833  -1.003  -5.235
   58    HB3  SER   7           HB1      SER   7  -2.857  -0.448  -6.594
   59    HG   SER   7           HG       SER   7  -1.658  -2.467  -6.328
   60    HA   PRO   8           HA       PRO   8  -1.762   3.506  -3.698
   61    HB2  PRO   8           HB2      PRO   8   0.138   4.558  -5.557
   62    HB3  PRO   8           HB1      PRO   8   0.368   4.283  -3.829
   63    HG2  PRO   8           HG2      PRO   8   1.677   2.914  -5.844
   64    HG3  PRO   8           HG1      PRO   8   1.501   2.341  -4.177
   65    HD2  PRO   8           HD2      PRO   8  -0.083   1.629  -6.608
   66    HD3  PRO   8           HD1      PRO   8   0.461   0.591  -5.274
   67    H    PHE   9           HN       PHE   9  -3.487   4.432  -4.400
   68    HA   PHE   9           HA       PHE   9  -4.885   5.730  -5.658
   69    HB2  PHE   9           HB2      PHE   9  -3.104   5.102  -8.018
   70    HB3  PHE   9           HB1      PHE   9  -4.437   6.252  -8.000
   71    HD1  PHE   9           HD1      PHE   9  -1.268   6.421  -8.419
   72    HD2  PHE   9           HD2      PHE   9  -4.015   7.545  -5.384
   73    HE1  PHE   9           HE1      PHE   9   0.272   8.187  -7.699
   74    HE2  PHE   9           HE2      PHE   9  -2.477   9.325  -4.646
   75    HZ   PHE   9           HZ       PHE   9  -0.370   9.656  -5.737
  Start of MODEL   19
    1    H1   LYS   1           HT1      LYS   1   9.644   4.364  -0.040
    2    H2   LYS   1           HT2      LYS   1   9.426   2.920   0.827
    3    H3   LYS   1           HT3      LYS   1   8.914   4.393   1.481
    4    HA   LYS   1           HA       LYS   1   7.217   4.651  -0.125
    5    HB2  LYS   1           HB2      LYS   1   8.446   2.181  -1.358
    6    HB3  LYS   1           HB1      LYS   1   6.823   2.729  -1.747
    7    HG2  LYS   1           HG2      LYS   1   7.681   4.805  -2.604
    8    HG3  LYS   1           HG1      LYS   1   9.320   4.356  -2.124
    9    HD2  LYS   1           HD2      LYS   1   9.245   2.451  -3.651
   10    HD3  LYS   1           HD1      LYS   1   7.600   2.888  -4.121
   11    HE2  LYS   1           HE2      LYS   1  10.007   4.674  -4.475
   12    HE3  LYS   1           HE1      LYS   1   9.345   3.635  -5.736
   13    HZ1  LYS   1           HZ1      LYS   1   7.910   5.866  -4.384
   14    HZ2  LYS   1           HZ2      LYS   1   7.250   4.863  -5.581
   15    HZ3  LYS   1           HZ3      LYS   1   8.539   5.900  -5.960
   16    H    ARG   2           HN       ARG   2   5.326   2.914  -0.519
   17    HA   ARG   2           HA       ARG   2   4.693   1.893   2.107
   18    HB2  ARG   2           HB2      ARG   2   2.470   1.392   1.074
   19    HB3  ARG   2           HB1      ARG   2   2.963   3.069   0.878
   20    HG2  ARG   2           HG2      ARG   2   3.756   2.491  -1.415
   21    HG3  ARG   2           HG1      ARG   2   3.022   0.899  -1.202
   22    HD2  ARG   2           HD2      ARG   2   0.841   1.933  -0.879
   23    HD3  ARG   2           HD1      ARG   2   1.567   3.534  -1.022
   24    HE   ARG   2           HE       ARG   2   2.014   1.809  -3.290
   25   HH11  ARG   2          HH11      ARG   2  -0.092   4.230  -1.845
   26   HH12  ARG   2          HH12      ARG   2  -0.799   4.691  -3.371
   27   HH21  ARG   2          HH21      ARG   2   1.086   2.418  -5.261
   28   HH22  ARG   2          HH22      ARG   2  -0.120   3.679  -5.307
   29    HA   PRO   3           HA       PRO   3   5.716  -2.367   1.556
   30    HB2  PRO   3           HB2      PRO   3   3.040  -3.104   2.561
   31    HB3  PRO   3           HB1      PRO   3   4.627  -3.498   3.222
   32    HG2  PRO   3           HG2      PRO   3   3.039  -1.714   4.415
   33    HG3  PRO   3           HG1      PRO   3   4.802  -1.489   4.350
   34    HD2  PRO   3           HD2      PRO   3   2.662  -0.187   2.705
   35    HD3  PRO   3           HD1      PRO   3   4.132   0.520   3.411
   36    HA   PRO   4           HA       PRO   4   3.849  -3.276  -2.390
   37    HB2  PRO   4           HB2      PRO   4   5.513  -5.676  -2.405
   38    HB3  PRO   4           HB1      PRO   4   5.625  -4.242  -3.429
   39    HG2  PRO   4           HG2      PRO   4   7.472  -4.839  -1.539
   40    HG3  PRO   4           HG1      PRO   4   7.072  -3.175  -2.000
   41    HD2  PRO   4           HD2      PRO   4   6.177  -4.748   0.384
   42    HD3  PRO   4           HD1      PRO   4   6.670  -3.045   0.269
   43    H    GLY   5           HN       GLY   5   1.827  -4.020  -2.342
   44    HA2  GLY   5           HA2      GLY   5   0.256  -5.691  -2.657
   45    HA3  GLY   5           HA1      GLY   5   1.425  -6.879  -2.110
   46    H    PHE   6           HN       PHE   6   1.659  -4.751   0.241
   47    HA   PHE   6           HA       PHE   6  -0.269  -6.197   1.880
   48    HB2  PHE   6           HB2      PHE   6   2.006  -4.362   2.649
   49    HB3  PHE   6           HB1      PHE   6   0.935  -5.165   3.796
   50    HD1  PHE   6           HD1      PHE   6   4.045  -5.365   2.278
   51    HD2  PHE   6           HD2      PHE   6   0.708  -7.802   3.309
   52    HE1  PHE   6           HE1      PHE   6   5.485  -7.359   2.212
   53    HE2  PHE   6           HE2      PHE   6   2.150  -9.801   3.265
   54    HZ   PHE   6           HZ       PHE   6   4.540  -9.578   2.710
   55    H    SER   7           HN       SER   7  -2.179  -5.359   2.248
   56    HA   SER   7           HA       SER   7  -2.582  -2.481   1.836
   57    HB2  SER   7           HB2      SER   7  -4.631  -4.692   2.110
   58    HB3  SER   7           HB1      SER   7  -4.948  -3.017   1.647
   59    HG   SER   7           HG       SER   7  -3.044  -3.941   0.053
   60    HA   PRO   8           HA       PRO   8  -2.905  -2.331   6.324
   61    HB2  PRO   8           HB2      PRO   8  -2.362   0.450   6.250
   62    HB3  PRO   8           HB1      PRO   8  -1.232  -0.845   6.650
   63    HG2  PRO   8           HG2      PRO   8  -1.077   0.794   4.401
   64    HG3  PRO   8           HG1      PRO   8  -0.257  -0.764   4.592
   65    HD2  PRO   8           HD2      PRO   8  -2.817  -0.128   3.192
   66    HD3  PRO   8           HD1      PRO   8  -1.532  -1.259   2.717
   67    H    PHE   9           HN       PHE   9  -4.847  -2.287   7.088
   68    HA   PHE   9           HA       PHE   9  -6.968  -1.729   7.659
   69    HB2  PHE   9           HB2      PHE   9  -5.831   1.015   7.159
   70    HB3  PHE   9           HB1      PHE   9  -7.419   0.727   7.877
   71    HD1  PHE   9           HD1      PHE   9  -7.578  -0.663   9.915
   72    HD2  PHE   9           HD2      PHE   9  -3.897   0.876   8.470
   73    HE1  PHE   9           HE1      PHE   9  -6.570  -1.038  12.109
   74    HE2  PHE   9           HE2      PHE   9  -2.867   0.520  10.676
   75    HZ   PHE   9           HZ       PHE   9  -4.209  -0.444  12.510
  Start of MODEL   20
    1    H1   LYS   1           HT1      LYS   1   9.247   5.143   1.139
    2    H2   LYS   1           HT2      LYS   1   9.191   3.830   2.212
    3    H3   LYS   1           HT3      LYS   1   7.938   4.973   2.205
    4    HA   LYS   1           HA       LYS   1   7.388   4.331  -0.083
    5    HB2  LYS   1           HB2      LYS   1   9.409   2.155   0.471
    6    HB3  LYS   1           HB1      LYS   1   8.311   2.181  -0.902
    7    HG2  LYS   1           HG2      LYS   1   9.348   4.246  -1.695
    8    HG3  LYS   1           HG1      LYS   1  10.463   4.209  -0.327
    9    HD2  LYS   1           HD2      LYS   1  11.379   2.085  -1.108
   10    HD3  LYS   1           HD1      LYS   1  10.225   2.067  -2.442
   11    HE2  LYS   1           HE2      LYS   1  12.369   4.147  -2.012
   12    HE3  LYS   1           HE1      LYS   1  12.455   2.805  -3.151
   13    HZ1  LYS   1           HZ1      LYS   1  11.765   4.652  -4.389
   14    HZ2  LYS   1           HZ2      LYS   1  10.641   5.139  -3.222
   15    HZ3  LYS   1           HZ3      LYS   1  10.360   3.739  -4.146
   16    H    ARG   2           HN       ARG   2   5.583   3.116  -0.261
   17    HA   ARG   2           HA       ARG   2   4.537   1.906   2.125
   18    HB2  ARG   2           HB2      ARG   2   3.418   1.994  -0.687
   19    HB3  ARG   2           HB1      ARG   2   2.538   1.453   0.733
   20    HG2  ARG   2           HG2      ARG   2   2.783   3.712   1.702
   21    HG3  ARG   2           HG1      ARG   2   3.556   4.233   0.204
   22    HD2  ARG   2           HD2      ARG   2   1.245   4.862   0.122
   23    HD3  ARG   2           HD1      ARG   2   1.511   3.553  -1.030
   24    HE   ARG   2           HE       ARG   2   0.675   2.477   1.445
   25   HH11  ARG   2          HH11      ARG   2  -0.568   4.257  -1.313
   26   HH12  ARG   2          HH12      ARG   2  -2.214   3.759  -1.048
   27   HH21  ARG   2          HH21      ARG   2  -1.459   1.769   1.758
   28   HH22  ARG   2          HH22      ARG   2  -2.714   2.296   0.680
   29    HA   PRO   3           HA       PRO   3   5.795  -2.277   1.383
   30    HB2  PRO   3           HB2      PRO   3   3.296  -3.153   2.666
   31    HB3  PRO   3           HB1      PRO   3   4.968  -3.367   3.197
   32    HG2  PRO   3           HG2      PRO   3   3.271  -1.686   4.448
   33    HG3  PRO   3           HG1      PRO   3   5.009  -1.355   4.316
   34    HD2  PRO   3           HD2      PRO   3   2.733  -0.225   2.727
   35    HD3  PRO   3           HD1      PRO   3   4.174   0.590   3.373
   36    HA   PRO   4           HA       PRO   4   3.439  -3.263  -2.294
   37    HB2  PRO   4           HB2      PRO   4   5.009  -5.288  -3.149
   38    HB3  PRO   4           HB1      PRO   4   5.500  -3.593  -3.261
   39    HG2  PRO   4           HG2      PRO   4   6.267  -5.652  -1.219
   40    HG3  PRO   4           HG1      PRO   4   7.287  -4.462  -2.053
   41    HD2  PRO   4           HD2      PRO   4   6.343  -4.096   0.471
   42    HD3  PRO   4           HD1      PRO   4   6.666  -2.762  -0.654
   43    H    GLY   5           HN       GLY   5   2.063  -4.897  -3.040
   44    HA2  GLY   5           HA2      GLY   5   1.259  -7.149  -2.972
   45    HA3  GLY   5           HA1      GLY   5   1.799  -7.258  -1.307
   46    H    PHE   6           HN       PHE   6   0.472  -4.345  -1.345
   47    HA   PHE   6           HA       PHE   6  -2.067  -5.361  -0.358
   48    HB2  PHE   6           HB2      PHE   6  -0.720  -2.672  -0.151
   49    HB3  PHE   6           HB1      PHE   6  -2.376  -2.946   0.379
   50    HD1  PHE   6           HD1      PHE   6   0.912  -2.781   1.458
   51    HD2  PHE   6           HD2      PHE   6  -2.611  -5.122   1.925
   52    HE1  PHE   6           HE1      PHE   6   1.741  -3.600   3.633
   53    HE2  PHE   6           HE2      PHE   6  -1.797  -5.929   4.100
   54    HZ   PHE   6           HZ       PHE   6   0.384  -5.166   4.952
   55    H    SER   7           HN       SER   7  -3.894  -5.258  -1.475
   56    HA   SER   7           HA       SER   7  -3.939  -3.752  -3.984
   57    HB2  SER   7           HB2      SER   7  -5.922  -5.779  -2.920
   58    HB3  SER   7           HB1      SER   7  -5.842  -5.141  -4.563
   59    HG   SER   7           HG       SER   7  -4.561  -6.764  -4.921
   60    HA   PRO   8           HA       PRO   8  -6.616  -0.816  -2.024
   61    HB2  PRO   8           HB2      PRO   8  -7.132   0.508  -4.487
   62    HB3  PRO   8           HB1      PRO   8  -5.921   0.934  -3.281
   63    HG2  PRO   8           HG2      PRO   8  -5.380   0.000  -5.840
   64    HG3  PRO   8           HG1      PRO   8  -4.238  -0.008  -4.484
   65    HD2  PRO   8           HD2      PRO   8  -5.956  -2.216  -5.538
   66    HD3  PRO   8           HD1      PRO   8  -4.289  -2.278  -4.923
   67    H    PHE   9           HN       PHE   9  -8.548  -1.359  -1.447
   68    HA   PHE   9           HA       PHE   9 -10.708  -2.077  -1.422
   69    HB2  PHE   9           HB2      PHE   9 -10.737  -0.210  -3.797
   70    HB3  PHE   9           HB1      PHE   9 -12.188  -0.824  -3.001
   71    HD1  PHE   9           HD1      PHE   9 -10.296   1.920  -3.270
   72    HD2  PHE   9           HD2      PHE   9 -11.826  -0.640  -0.250
   73    HE1  PHE   9           HE1      PHE   9 -10.137   3.753  -1.650
   74    HE2  PHE   9           HE2      PHE   9 -11.678   1.194   1.388
   75    HZ   PHE   9           HZ       PHE   9 -10.914   3.318   0.771