*HEADER   RIBONUCLEOTIDE REDUCTASE                13-MAR-97   1AFT    
*TITLE    SMALL SUBUNIT C-TERMINAL INHIBITORY PEPTIDE OF MOUSE        
*TITLE   2 RIBONUCLEOTIDE REDUCTASE AS BOUND TO THE LARGE SUBUNIT,    
*TITLE   3 NMR, 26 STRUCTURES                                         
*COMPND   MOL_ID: 1;                                                  
*COMPND  2 MOLECULE: RIBONUCLEOSIDE-DIPHOSPHATE REDUCTASE;            
*COMPND  3 CHAIN: NULL;                                               
*COMPND  4 FRAGMENT: C-TERMINAL RESIDUES AC-FTLDADF OF SMALL SUBUNIT; 
*COMPND  5 EC: 1.17.4.1;                                              
*COMPND  6 ENGINEERED: YES                                            
*SOURCE   MOL_ID: 1;                                                  
*SOURCE  2 SYNTHETIC: YES;                                            
*SOURCE  3 OTHER_DETAILS: SYNTHESIZED USING FMOC CHEMISTRY            
*KEYWDS   RIBONUCLEOTIDE REDUCTASE, PEPTIDE INHIBITORS, TRANSFERRED   
*KEYWDS  2 NOESY, RESTRAINED MOLECULAR DYNAMICS, NONSTANDARD TYPE I   
*KEYWDS  3 TURN                                                       
*EXPDTA   NMR, 26 STRUCTURES                                          
*AUTHOR   P.B.LAUB,A.L.FISHER,G.T.FURST,B.A.BARWIS,C.S.HAMANN,        
*AUTHOR  2 B.S.COOPERMAN                                              
*REVDAT  1   15-MAY-97 1AFT    0                                      




noe
    reset
    nrestraints 200         !Make this amply big

    ! r-6 averaging 

    assign (resid  4 and name HN  ) (resid  5 and name HN  )  1.80  0.00  1.50
    assign (resid  5 and name HN  ) (resid  6 and name HN  )  1.80  0.00  1.50
    assign (resid  6 and name HN  ) (resid  7 and name HN  )  1.80  0.00  1.50
    assign (resid  1 and name HD* ) (resid  0 and name HA* )  1.80  0.00  1.50
    assign (resid  1 and name HD* ) (resid  2 and name HG2*)  1.80  0.00  3.20
    assign (resid  1 and name HE* ) (resid  0 and name HA* )  1.80  0.00  3.20
    assign (resid  1 and name HE* ) (resid  2 and name HG2*)  1.80  0.00  4.20
    assign (resid  5 and name HB* ) (resid  7 and name HD* )  1.80  0.00  1.50
    assign (resid  5 and name HB* ) (resid  7 and name HE* )  1.80  0.00  1.50
    assign (resid  1 and name HD* ) (resid  3 and name HD* )  1.80  0.00  1.50
    assign (resid  1 and name HE* ) (resid  3 and name HD* )  1.80  0.00  1.50
    assign (resid  1 and name HZ  ) (resid  3 and name HD* )  1.80  0.00  3.20
    assign (resid  5 and name HA  ) (resid  7 and name HN  )  1.80  0.00  3.20
    assign (resid  1 and name HA  ) (resid  1 and name HD* )  1.80  0.00  2.10
    assign (resid  1 and name HD* ) (resid  1 and name HN  )  1.80  0.00  1.50
    assign (resid  1 and name HE* ) (resid  1 and name HN  )  1.80  0.00  3.80
    assign (resid  2 and name HA  ) (resid  2 and name HG2*)  1.80  0.00  1.30
    assign (resid  2 and name HG2*) (resid  2 and name HN  )  1.80  0.00  0.90
    assign (resid  2 and name HB  ) (resid  2 and name HG2*)  1.80  0.00  0.90
    assign (resid  3 and name HA  ) (resid  3 and name HD* )  1.80  0.00  1.40
    assign (resid  3 and name HD* ) (resid  3 and name HN  )  1.80  0.00  1.50
    assign (resid  5 and name HA  ) (resid  5 and name HB* )  1.80  0.00  0.90
    assign (resid  5 and name HB* ) (resid  5 and name HN  )  1.80  0.00  1.50
    assign (resid  7 and name HD* ) (resid  7 and name HA  )  1.80  0.00  2.10
    assign (resid  7 and name HE* ) (resid  7 and name HN  )  1.80  0.00  3.20
    assign (resid  7 and name HD* ) (resid  7 and name HN  )  1.80  0.00  1.50
    assign (resid  6 and name HA  ) (resid  7 and name HD* )  1.80  0.00  3.20
    assign (resid  1 and name HA  ) (resid  0 and name HA* )  1.80  0.00  2.50
    assign (resid  1 and name HA  ) (resid  2 and name HG2*)  1.80  0.00  2.50
    assign (resid  5 and name HB* ) (resid  6 and name HA  )  1.80  0.00  3.20
    assign (resid  2 and name HB  ) (resid  3 and name HD* )  1.80  0.00  4.20
    assign (resid  2 and name HB  ) (resid  5 and name HB* )  1.80  0.00  3.20
    assign (resid  0 and name HA* ) (resid  1 and name HN  )  1.80  0.00  0.90
    assign (resid  5 and name HB* ) (resid  6 and name HN  )  1.80  0.00  0.90
    assign (resid  1 and name HD* ) (resid  2 and name HN  )  1.80  0.00  1.50
    assign (resid  1 and name HE* ) (resid  2 and name HN  )  1.80  0.00  3.20
    assign (resid  1 and name HN  ) (resid  2 and name HG2*)  1.80  0.00  3.70
    assign (resid  4 and name HN  ) (resid  5 and name HB* )  1.80  0.00  3.20
    assign (resid  0 and name HA* ) (resid  2 and name HN  )  1.80  0.00  4.20
    assign (resid  5 and name HB* ) (resid  7 and name HN  )  1.80  0.00  1.50
    assign (resid  1 and name HD* ) (resid  3 and name HN  )  1.80  0.00  3.20
    assign (resid  1 and name HN  ) (resid  3 and name HD* )  1.80  0.00  4.50
    assign (resid  6 and name HA  ) (resid  6 and name HN  )  1.80  0.00  1.10
    assign (resid  1 and name HA  ) (resid  1 and name HN  )  1.80  0.00  1.10
    assign (resid  4 and name HA  ) (resid  4 and name HN  )  1.80  0.00  1.10
    assign (resid  7 and name HA  ) (resid  7 and name HN  )  1.80  0.00  1.10
    assign (resid  2 and name HB  ) (resid  2 and name HN  )  1.80  0.00  3.20
    assign (resid  5 and name HA  ) (resid  6 and name HN  )  1.80  0.00  1.50
    assign (resid  6 and name HA  ) (resid  7 and name HN  )  1.80  0.00  1.50
    assign (resid  1 and name HA  ) (resid  2 and name HN  )  1.80  0.00  1.50
    assign (resid  4 and name HA  ) (resid  5 and name HN  )  1.80  0.00  1.50
    assign (resid  2 and name HB  ) (resid  3 and name HN  )  1.80  0.00  3.20
    assign (resid  3 and name HD* ) (resid  4 and name HN  )  1.80  0.00  3.20
    assign (resid  2 and name HG2*) (resid  4 and name HN  )  1.80  0.00  3.70
    assign (resid  2 and name HG2*) (resid  5 and name HN  )  1.80  0.00  3.20
    assign (resid  5 and name HB* ) (resid  4 and name HN  )  1.80  0.00  3.20
    assign (resid  3 and name HA  ) (resid  4 and name HN  )  1.80  0.00  1.50
    assign (resid  5 and name HB* ) (resid  4 and name HA  )  1.80  0.00  4.20
    assign (resid  5 and name HB* ) (resid  7 and name HA  )  1.80  0.00  3.20
    assign (resid  2 and name HB* ) (resid  5 and name HA  )  1.80  0.00  3.20
    assign (resid  5 and name HB* ) (resid  7 and name HN  )  1.80  0.00  1.50
    !
    CLASS CAVG
    ! center of mass averaging. 0.9 A upper bound slack added.
    assign (resid  6 and name HB* ) (resid  7 and name HD* )  1.80  0.00  4.10
    assign (resid  6 and name HB* ) (resid  7 and name HD* )  1.80  0.00  4.10
    assign (resid  5 and name HB* ) (resid  7 and name HB* )  1.80  0.00  4.10
    assign (resid  1 and name HB* ) (resid  0 and name HA* )  1.80  0.00  4.10
    assign (resid  1 and name HB* ) (resid  3 and name HD* )  1.80  0.00  4.10
    assign (resid  1 and name HB* ) (resid  3 and name HD* )  1.80  0.00  4.10
    assign (resid  6 and name HA  ) (resid  6 and name HB* )  1.80  0.00  1.80
    assign (resid  1 and name HA  ) (resid  1 and name HB* )  1.80  0.00  1.80
    assign (resid  1 and name HA  ) (resid  1 and name HB* )  1.80  0.00  1.80
    assign (resid  7 and name HA  ) (resid  7 and name HB* )  1.80  0.00  1.80
    assign (resid  7 and name HA  ) (resid  7 and name HB* )  1.80  0.00  1.80
    assign (resid  1 and name HB* ) (resid  1 and name HN  )  1.80  0.00  1.80
    assign (resid  1 and name HB* ) (resid  1 and name HN  )  1.80  0.00  1.80
    assign (resid  4 and name HB* ) (resid  4 and name HN  )  1.80  0.00  1.80
    assign (resid  4 and name HB* ) (resid  4 and name HN  )  1.80  0.00  1.80
    assign (resid  6 and name HB* ) (resid  6 and name HN  )  1.80  0.00  1.80
    assign (resid  6 and name HB* ) (resid  6 and name HN  )  1.80  0.00  1.80
    assign (resid  7 and name HB* ) (resid  7 and name HN  )  1.80  0.00  2.40
    assign (resid  7 and name HB* ) (resid  7 and name HN  )  1.80  0.00  2.40
    assign (resid  5 and name HA  ) (resid  6 and name HB* )  1.80  0.00  4.10
    assign (resid  5 and name HA  ) (resid  6 and name HB* )  1.80  0.00  4.10
    assign (resid  1 and name HB* ) (resid  2 and name HN  )  1.80  0.00  2.40
    assign (resid  1 and name HB* ) (resid  2 and name HN  )  1.80  0.00  2.40
    assign (resid  4 and name HB* ) (resid  5 and name HN  )  1.80  0.00  2.40
    assign (resid  4 and name HB* ) (resid  5 and name HN  )  1.80  0.00  2.40
    assign (resid  6 and name HB* ) (resid  7 and name HN  )  1.80  0.00  2.40
    assign (resid  6 and name HB* ) (resid  7 and name HN  )  1.80  0.00  2.40
    assign (resid  1 and name HB* ) (resid  1 and name HD* )  1.80  0.00  1.80
    assign (resid  1 and name HB* ) (resid  1 and name HD* )  1.80  0.00  1.80
    assign (resid  1 and name HB* ) (resid  1 and name HE* )  1.80  0.00  4.10
    assign (resid  1 and name HB* ) (resid  1 and name HE* )  1.80  0.00  4.10
    assign (resid  7 and name HB* ) (resid  7 and name HE* )  1.80  0.00  4.10
    assign (resid  7 and name HB* ) (resid  7 and name HE* )  1.80  0.00  4.10
    assign (resid  7 and name HB* ) (resid  7 and name HD* )  1.80  0.00  1.80
    assign (resid  7 and name HB* ) (resid  7 and name HD* )  1.80  0.00  1.80
    assign (resid  4 and name HB* ) (resid  3 and name HA* )  1.80  0.00  4.10
    ! End of file

    aver ravg r-6
    aver cavg center
    potential * soft     !square -> soft
    ceiling $ceil
    scale * 1            !Never change this
    sqconstant * $sqcon
    sqexponent * 2       !Never change this
    sqoffset * 0         !Never change this
    rswitch * 1.5        !used for soft potential
    asymptote * 0.5      !seems logical
    soexponent * 2       !default

end  ! end of NOE statement

  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1   1H    ACE   0           HA1      ACE   0  -4.967  -5.440  -3.349
    2   2H    ACE   0           HA2      ACE   0  -4.783  -6.931  -2.412
    3   3H    ACE   0           HA3      ACE   0  -3.458  -5.762  -2.483
    4    H    PHE   1           HN       PHE   1  -3.281  -4.432  -0.879
    5    HA   PHE   1           HA       PHE   1  -5.632  -3.786   0.743
    6   1HB   PHE   1           HB2      PHE   1  -4.048  -3.851   2.750
    7   2HB   PHE   1           HB1      PHE   1  -4.397  -5.407   2.037
    8    HD1  PHE   1           HD2      PHE   1  -2.619  -5.920  -0.056
    9    HD2  PHE   1           HD1      PHE   1  -1.838  -3.571   3.388
   10    HE1  PHE   1           HE2      PHE   1  -0.227  -6.354  -0.318
   11    HE2  PHE   1           HE1      PHE   1   0.567  -3.990   3.134
   12    HZ   PHE   1           HZ       PHE   1   1.384  -5.382   1.280
   13    H    THR   2           HN       THR   2  -2.440  -2.704   1.340
   14    HA   THR   2           HA       THR   2  -3.116   0.026   0.432
   15    HB   THR   2           HB       THR   2  -1.588   0.727   2.330
   16    HG1  THR   2           HG1      THR   2  -0.482  -0.837   3.214
   17   1HG2  THR   2          HG23      THR   2  -3.679  -1.392   3.006
   18   2HG2  THR   2          HG22      THR   2  -3.173  -0.083   4.103
   19   3HG2  THR   2          HG21      THR   2  -4.092   0.294   2.642
   20    H    LEU   3           HN       LEU   3  -2.158  -1.247  -1.591
   21    HA   LEU   3           HA       LEU   3   0.826  -0.946  -1.638
   22   1HB   LEU   3           HB2      LEU   3  -1.113  -1.766  -3.869
   23   2HB   LEU   3           HB1      LEU   3   0.625  -1.815  -3.983
   24    HG   LEU   3           HG       LEU   3  -0.082  -4.074  -3.606
   25   1HD1  LEU   3          HD13      LEU   3   1.922  -3.426  -2.295
   26   2HD1  LEU   3          HD12      LEU   3   0.905  -2.989  -0.930
   27   3HD1  LEU   3          HD11      LEU   3   0.999  -4.657  -1.456
   28   1HD2  LEU   3          HD21      LEU   3  -2.359  -3.600  -2.718
   29   2HD2  LEU   3          HD23      LEU   3  -1.511  -4.799  -1.764
   30   3HD2  LEU   3          HD22      LEU   3  -1.666  -3.166  -1.161
   31    H    ASP   4           HN       ASP   4  -0.562   1.131  -0.973
   32    HA   ASP   4           HA       ASP   4  -0.341   3.151  -3.095
   33   1HB   ASP   4           HB2      ASP   4  -2.298   3.300  -0.746
   34   2HB   ASP   4           HB1      ASP   4  -2.327   4.235  -2.231
   35    H    ALA   5           HN       ALA   5  -0.513   2.379   0.261
   36    HA   ALA   5           HA       ALA   5   1.369   4.564   1.020
   37   1HB   ALA   5           HB1      ALA   5  -0.735   4.282   2.391
   38   2HB   ALA   5           HB3      ALA   5  -0.206   2.655   2.805
   39   3HB   ALA   5           HB2      ALA   5   0.712   4.039   3.353
   40    H    ASP   6           HN       ASP   6   0.775   1.270   1.487
   41    HA   ASP   6           HA       ASP   6   2.408  -0.507   0.992
   42   1HB   ASP   6           HB2      ASP   6   4.506   0.925   1.200
   43   2HB   ASP   6           HB1      ASP   6   4.174   1.135   2.914
   44    H    PHE   7           HN       PHE   7   2.353   1.316   3.733
   45    HA   PHE   7           HA       PHE   7   1.179  -0.740   5.492
   46   1HB   PHE   7           HB2      PHE   7   2.250   0.658   7.342
   47   2HB   PHE   7           HB1      PHE   7   3.406  -0.039   6.223
   48    HD1  PHE   7           HD2      PHE   7   1.912   2.675   4.445
   49    HD2  PHE   7           HD1      PHE   7   4.651   1.855   7.609
   50    HE1  PHE   7           HE2      PHE   7   2.934   4.862   4.127
   51    HE2  PHE   7           HE1      PHE   7   5.675   4.059   7.282
   52    HZ   PHE   7           HZ       PHE   7   4.819   5.572   5.539
   
  Start of MODEL    2
    1   1H    ACE   0           HA1      ACE   0  -4.792  -7.033  -1.996
    2   2H    ACE   0           HA2      ACE   0  -3.509  -5.839  -2.197
    3   3H    ACE   0           HA3      ACE   0  -5.089  -5.593  -2.975
    4    H    PHE   1           HN       PHE   1  -3.273  -4.439  -0.655
    5    HA   PHE   1           HA       PHE   1  -5.531  -3.788   1.085
    6   1HB   PHE   1           HB2      PHE   1  -3.836  -3.772   2.997
    7   2HB   PHE   1           HB1      PHE   1  -4.163  -5.358   2.340
    8    HD1  PHE   1           HD1      PHE   1  -2.489  -5.841   0.153
    9    HD2  PHE   1           HD2      PHE   1  -1.611  -3.404   3.511
   10    HE1  PHE   1           HE1      PHE   1  -0.104  -6.179  -0.245
   11    HE2  PHE   1           HE2      PHE   1   0.787  -3.727   3.126
   12    HZ   PHE   1           HZ       PHE   1   1.559  -5.115   1.246
   13    H    THR   2           HN       THR   2  -2.355  -2.597   1.526
   14    HA   THR   2           HA       THR   2  -3.134   0.043   0.491
   15    HB   THR   2           HB       THR   2  -1.531   0.873   2.282
   16    HG1  THR   2           HG1      THR   2  -0.462  -0.626   3.341
   17   1HG2  THR   2          HG22      THR   2  -3.569  -1.231   3.138
   18   2HG2  THR   2          HG21      THR   2  -3.061   0.152   4.137
   19   3HG2  THR   2          HG23      THR   2  -4.016   0.425   2.682
   20    H    LEU   3           HN       LEU   3  -2.270  -1.187  -1.522
   21    HA   LEU   3           HA       LEU   3   0.691  -0.993  -1.745
   22   1HB   LEU   3           HB2      LEU   3  -1.431  -1.681  -3.840
   23   2HB   LEU   3           HB1      LEU   3   0.288  -1.756  -4.115
   24    HG   LEU   3           HG       LEU   3  -0.478  -4.013  -3.699
   25   1HD1  LEU   3          HD11      LEU   3   1.718  -3.437  -2.687
   26   2HD1  LEU   3          HD13      LEU   3   0.922  -2.994  -1.183
   27   3HD1  LEU   3          HD12      LEU   3   0.890  -4.655  -1.736
   28   1HD2  LEU   3          HD22      LEU   3  -2.579  -3.472  -2.461
   29   2HD2  LEU   3          HD21      LEU   3  -1.626  -4.714  -1.671
   30   3HD2  LEU   3          HD23      LEU   3  -1.634  -3.091  -1.025
   31    H    ASP   4           HN       ASP   4  -0.645   1.227  -1.040
   32    HA   ASP   4           HA       ASP   4  -0.113   3.184  -3.174
   33   1HB   ASP   4           HB2      ASP   4  -1.997   4.558  -2.329
   34   2HB   ASP   4           HB1      ASP   4  -2.632   2.964  -2.688
   35    H    ALA   5           HN       ALA   5  -0.450   2.440   0.184
   36    HA   ALA   5           HA       ALA   5   1.419   4.590   1.017
   37   1HB   ALA   5           HB2      ALA   5  -0.190   2.616   2.684
   38   2HB   ALA   5           HB1      ALA   5   0.782   3.902   3.330
   39   3HB   ALA   5           HB3      ALA   5  -0.662   4.285   2.385
   40    H    ASP   6           HN       ASP   6   0.823   1.292   1.461
   41    HA   ASP   6           HA       ASP   6   2.489  -0.485   0.971
   42   1HB   ASP   6           HB2      ASP   6   4.550   0.999   1.156
   43   2HB   ASP   6           HB1      ASP   6   4.231   1.191   2.876
   44    H    PHE   7           HN       PHE   7   1.618   1.404   3.624
   45    HA   PHE   7           HA       PHE   7   1.065  -0.945   5.306
   46   1HB   PHE   7           HB2      PHE   7   1.475   0.417   7.273
   47   2HB   PHE   7           HB1      PHE   7   2.872   0.437   6.218
   48    HD1  PHE   7           HD2      PHE   7   2.745   2.462   4.381
   49    HD2  PHE   7           HD1      PHE   7   0.847   2.425   8.171
   50    HE1  PHE   7           HE2      PHE   7   2.710   4.922   4.375
   51    HE2  PHE   7           HE1      PHE   7   0.791   4.889   8.178
   52    HZ   PHE   7           HZ       PHE   7   1.724   6.142   6.274
   
  Start of MODEL    3
    1   1H    ACE   0           HA1      ACE   0  -3.512  -5.836  -2.244
    2   2H    ACE   0           HA2      ACE   0  -5.086  -5.547  -3.010
    3   3H    ACE   0           HA3      ACE   0  -4.805  -7.018  -2.061
    4    H    PHE   1           HN       PHE   1  -3.251  -4.451  -0.692
    5    HA   PHE   1           HA       PHE   1  -5.482  -3.825   1.091
    6   1HB   PHE   1           HB2      PHE   1  -3.759  -3.829   2.975
    7   2HB   PHE   1           HB1      PHE   1  -4.094  -5.407   2.303
    8    HD1  PHE   1           HD2      PHE   1  -2.451  -5.852   0.081
    9    HD2  PHE   1           HD1      PHE   1  -1.526  -3.474   3.467
   10    HE1  PHE   1           HE2      PHE   1  -0.074  -6.185  -0.356
   11    HE2  PHE   1           HE1      PHE   1   0.866  -3.796   3.044
   12    HZ   PHE   1           HZ       PHE   1   1.611  -5.149   1.131
   13    H    THR   2           HN       THR   2  -2.300  -2.635   1.494
   14    HA   THR   2           HA       THR   2  -3.110   0.017   0.507
   15    HB   THR   2           HB       THR   2  -1.496   0.842   2.263
   16    HG1  THR   2           HG1      THR   2  -0.368  -0.628   3.281
   17   1HG2  THR   2          HG23      THR   2  -3.489  -1.292   3.143
   18   2HG2  THR   2          HG22      THR   2  -2.950   0.067   4.161
   19   3HG2  THR   2          HG21      THR   2  -3.945   0.376   2.735
   20    H    LEU   3           HN       LEU   3  -2.272  -1.181  -1.533
   21    HA   LEU   3           HA       LEU   3   0.683  -0.961  -1.800
   22   1HB   LEU   3           HB2      LEU   3  -1.469  -1.640  -3.870
   23   2HB   LEU   3           HB1      LEU   3   0.248  -1.701  -4.171
   24    HG   LEU   3           HG       LEU   3  -0.492  -3.967  -3.772
   25   1HD1  LEU   3          HD11      LEU   3   1.709  -3.387  -2.774
   26   2HD1  LEU   3          HD13      LEU   3   0.924  -2.968  -1.258
   27   3HD1  LEU   3          HD12      LEU   3   0.900  -4.622  -1.832
   28   1HD2  LEU   3          HD23      LEU   3  -2.586  -3.462  -2.510
   29   2HD2  LEU   3          HD22      LEU   3  -1.615  -4.703  -1.741
   30   3HD2  LEU   3          HD21      LEU   3  -1.632  -3.088  -1.079
   31    H    ASP   4           HN       ASP   4  -0.639   1.240  -1.037
   32    HA   ASP   4           HA       ASP   4  -0.187   3.225  -3.163
   33   1HB   ASP   4           HB2      ASP   4  -2.050   4.576  -2.239
   34   2HB   ASP   4           HB1      ASP   4  -2.687   2.981  -2.587
   35    H    ALA   5           HN       ALA   5  -0.405   2.446   0.201
   36    HA   ALA   5           HA       ALA   5   1.539   4.570   0.954
   37   1HB   ALA   5           HB2      ALA   5  -0.117   2.708   2.685
   38   2HB   ALA   5           HB1      ALA   5   0.920   3.964   3.300
   39   3HB   ALA   5           HB3      ALA   5  -0.523   4.389   2.369
   40    H    ASP   6           HN       ASP   6   0.819   1.308   1.493
   41    HA   ASP   6           HA       ASP   6   2.433  -0.530   1.007
   42   1HB   ASP   6           HB2      ASP   6   4.539   0.876   1.179
   43   2HB   ASP   6           HB1      ASP   6   4.218   1.119   2.892
   44    H    PHE   7           HN       PHE   7   1.619   1.403   3.651
   45    HA   PHE   7           HA       PHE   7   0.919  -0.928   5.309
   46   1HB   PHE   7           HB2      PHE   7   1.534   0.301   7.300
   47   2HB   PHE   7           HB1      PHE   7   2.887   0.309   6.181
   48    HD1  PHE   7           HD1      PHE   7   2.746   2.418   4.418
   49    HD2  PHE   7           HD2      PHE   7   1.036   2.295   8.297
   50    HE1  PHE   7           HE1      PHE   7   2.780   4.873   4.499
   51    HE2  PHE   7           HE2      PHE   7   1.056   4.758   8.391
   52    HZ   PHE   7           HZ       PHE   7   1.929   6.051   6.487
   
  Start of MODEL    4
    1   1H    ACE   0           HA1      ACE   0  -5.115  -5.416  -3.075
    2   2H    ACE   0           HA2      ACE   0  -4.897  -6.905  -2.143
    3   3H    ACE   0           HA3      ACE   0  -3.560  -5.758  -2.300
    4    H    PHE   1           HN       PHE   1  -3.272  -4.411  -0.726
    5    HA   PHE   1           HA       PHE   1  -5.505  -3.741   1.044
    6   1HB   PHE   1           HB2      PHE   1  -3.783  -3.782   2.934
    7   2HB   PHE   1           HB1      PHE   1  -4.168  -5.348   2.260
    8    HD1  PHE   1           HD2      PHE   1  -2.540  -5.865   0.053
    9    HD2  PHE   1           HD1      PHE   1  -1.536  -3.478   3.412
   10    HE1  PHE   1           HE2      PHE   1  -0.171  -6.279  -0.378
   11    HE2  PHE   1           HE1      PHE   1   0.848  -3.879   2.990
   12    HZ   PHE   1           HZ       PHE   1   1.544  -5.279   1.094
   13    H    THR   2           HN       THR   2  -2.288  -2.633   1.429
   14    HA   THR   2           HA       THR   2  -3.037   0.073   0.523
   15    HB   THR   2           HB       THR   2  -1.415   0.815   2.290
   16    HG1  THR   2           HG1      THR   2  -0.302  -0.692   3.272
   17   1HG2  THR   2          HG23      THR   2  -3.427  -1.319   3.143
   18   2HG2  THR   2          HG22      THR   2  -2.871   0.011   4.185
   19   3HG2  THR   2          HG21      THR   2  -3.876   0.357   2.777
   20    H    LEU   3           HN       LEU   3  -2.228  -1.181  -1.546
   21    HA   LEU   3           HA       LEU   3   0.740  -0.957  -1.827
   22   1HB   LEU   3           HB2      LEU   3  -1.399  -1.706  -3.888
   23   2HB   LEU   3           HB1      LEU   3   0.321  -1.779  -4.167
   24    HG   LEU   3           HG       LEU   3  -0.401  -4.031  -3.731
   25   1HD1  LEU   3          HD11      LEU   3   1.752  -3.423  -2.652
   26   2HD1  LEU   3          HD13      LEU   3   0.904  -2.979  -1.177
   27   3HD1  LEU   3          HD12      LEU   3   0.908  -4.644  -1.722
   28   1HD2  LEU   3          HD23      LEU   3  -2.549  -3.512  -2.584
   29   2HD2  LEU   3          HD22      LEU   3  -1.615  -4.733  -1.741
   30   3HD2  LEU   3          HD21      LEU   3  -1.672  -3.103  -1.115
   31    H    ASP   4           HN       ASP   4  -0.563   1.167  -1.083
   32    HA   ASP   4           HA       ASP   4  -0.241   3.211  -3.152
   33   1HB   ASP   4           HB2      ASP   4  -2.150   4.386  -1.680
   34   2HB   ASP   4           HB1      ASP   4  -2.619   3.215  -2.897
   35    H    ALA   5           HN       ALA   5  -0.372   2.337   0.187
   36    HA   ALA   5           HA       ALA   5   1.479   4.543   0.963
   37   1HB   ALA   5           HB2      ALA   5  -0.151   2.651   2.681
   38   2HB   ALA   5           HB1      ALA   5   0.860   3.923   3.307
   39   3HB   ALA   5           HB3      ALA   5  -0.586   4.325   2.367
   40    H    ASP   6           HN       ASP   6   0.828   1.267   1.514
   41    HA   ASP   6           HA       ASP   6   2.484  -0.540   1.051
   42   1HB   ASP   6           HB2      ASP   6   4.547   0.944   1.213
   43   2HB   ASP   6           HB1      ASP   6   4.229   1.170   2.926
   44    H    PHE   7           HN       PHE   7   1.676   1.402   3.692
   45    HA   PHE   7           HA       PHE   7   0.971  -0.918   5.363
   46   1HB   PHE   7           HB2      PHE   7   1.573   0.333   7.340
   47   2HB   PHE   7           HB1      PHE   7   2.924   0.351   6.221
   48    HD1  PHE   7           HD1      PHE   7   2.738   2.454   4.435
   49    HD2  PHE   7           HD2      PHE   7   1.066   2.324   8.332
   50    HE1  PHE   7           HE1      PHE   7   2.731   4.909   4.503
   51    HE2  PHE   7           HE2      PHE   7   1.047   4.787   8.413
   52    HZ   PHE   7           HZ       PHE   7   1.882   6.083   6.493
   
  Start of MODEL    5
    1   1H    ACE   0           HA1      ACE   0  -4.948  -5.475  -3.082
    2   2H    ACE   0           HA2      ACE   0  -4.804  -6.939  -2.098
    3   3H    ACE   0           HA3      ACE   0  -3.452  -5.804  -2.195
    4    H    PHE   1           HN       PHE   1  -3.260  -4.412  -0.651
    5    HA   PHE   1           HA       PHE   1  -5.599  -3.681   0.955
    6   1HB   PHE   1           HB2      PHE   1  -4.018  -3.690   2.955
    7   2HB   PHE   1           HB1      PHE   1  -4.357  -5.271   2.291
    8    HD1  PHE   1           HD1      PHE   1  -2.576  -5.829   0.213
    9    HD2  PHE   1           HD2      PHE   1  -1.814  -3.380   3.590
   10    HE1  PHE   1           HE1      PHE   1  -0.184  -6.246  -0.045
   11    HE2  PHE   1           HE2      PHE   1   0.594  -3.782   3.345
   12    HZ   PHE   1           HZ       PHE   1   1.423  -5.214   1.527
   13    H    THR   2           HN       THR   2  -2.391  -2.593   1.481
   14    HA   THR   2           HA       THR   2  -3.078   0.108   0.516
   15    HB   THR   2           HB       THR   2  -1.503   0.846   2.355
   16    HG1  THR   2           HG1      THR   2  -0.456  -0.695   3.363
   17   1HG2  THR   2          HG21      THR   2  -3.592  -1.244   3.128
   18   2HG2  THR   2          HG23      THR   2  -3.071   0.100   4.170
   19   3HG2  THR   2          HG22      THR   2  -4.003   0.429   2.712
   20    H    LEU   3           HN       LEU   3  -2.197  -1.213  -1.503
   21    HA   LEU   3           HA       LEU   3   0.784  -0.982  -1.663
   22   1HB   LEU   3           HB2      LEU   3  -1.260  -1.818  -3.788
   23   2HB   LEU   3           HB1      LEU   3   0.470  -1.876  -3.993
   24    HG   LEU   3           HG       LEU   3  -0.229  -4.120  -3.516
   25   1HD1  LEU   3          HD12      LEU   3   1.856  -3.450  -2.349
   26   2HD1  LEU   3          HD11      LEU   3   0.929  -2.972  -0.934
   27   3HD1  LEU   3          HD13      LEU   3   0.982  -4.653  -1.423
   28   1HD2  LEU   3          HD22      LEU   3  -2.439  -3.612  -2.501
   29   2HD2  LEU   3          HD21      LEU   3  -1.530  -4.783  -1.566
   30   3HD2  LEU   3          HD23      LEU   3  -1.650  -3.133  -1.003
   31    H    ASP   4           HN       ASP   4  -0.566   1.147  -1.040
   32    HA   ASP   4           HA       ASP   4  -0.175   3.139  -3.149
   33   1HB   ASP   4           HB2      ASP   4  -2.139   4.344  -1.779
   34   2HB   ASP   4           HB1      ASP   4  -2.563   3.135  -2.975
   35    H    ALA   5           HN       ALA   5  -0.418   2.340   0.203
   36    HA   ALA   5           HA       ALA   5   1.349   4.596   1.014
   37   1HB   ALA   5           HB2      ALA   5  -0.177   2.583   2.717
   38   2HB   ALA   5           HB1      ALA   5   0.748   3.916   3.341
   39   3HB   ALA   5           HB3      ALA   5  -0.719   4.228   2.405
   40    H    ASP   6           HN       ASP   6   0.840   1.288   1.460
   41    HA   ASP   6           HA       ASP   6   2.554  -0.445   0.954
   42   1HB   ASP   6           HB2      ASP   6   4.561   1.122   1.168
   43   2HB   ASP   6           HB1      ASP   6   4.244   1.251   2.892
   44    H    PHE   7           HN       PHE   7   1.674   1.397   3.640
   45    HA   PHE   7           HA       PHE   7   1.105  -0.976   5.282
   46   1HB   PHE   7           HB2      PHE   7   1.513   0.348   7.268
   47   2HB   PHE   7           HB1      PHE   7   2.908   0.404   6.209
   48    HD1  PHE   7           HD2      PHE   7   2.720   2.478   4.397
   49    HD2  PHE   7           HD1      PHE   7   0.905   2.326   8.225
   50    HE1  PHE   7           HE2      PHE   7   2.652   4.933   4.449
   51    HE2  PHE   7           HE1      PHE   7   0.818   4.787   8.290
   52    HZ   PHE   7           HZ       PHE   7   1.694   6.096   6.397
   
  Start of MODEL    6
    1   1H    ACE   0           HA1      ACE   0  -5.213  -5.743  -2.611
    2   2H    ACE   0           HA2      ACE   0  -4.609  -7.137  -1.703
    3   3H    ACE   0           HA3      ACE   0  -3.512  -5.816  -2.124
    4    H    PHE   1           HN       PHE   1  -3.156  -4.377  -0.657
    5    HA   PHE   1           HA       PHE   1  -5.128  -3.895   1.446
    6   1HB   PHE   1           HB2      PHE   1  -3.155  -3.726   3.059
    7   2HB   PHE   1           HB1      PHE   1  -3.426  -5.339   2.446
    8    HD1  PHE   1           HD1      PHE   1  -2.092  -5.631  -0.009
    9    HD2  PHE   1           HD2      PHE   1  -0.910  -3.175   3.238
   10    HE1  PHE   1           HE1      PHE   1   0.208  -5.735  -0.797
   11    HE2  PHE   1           HE2      PHE   1   1.416  -3.263   2.462
   12    HZ   PHE   1           HZ       PHE   1   1.993  -4.537   0.443
   13    H    THR   2           HN       THR   2  -2.034  -2.450   1.344
   14    HA   THR   2           HA       THR   2  -3.150   0.093   0.356
   15    HB   THR   2           HB       THR   2  -1.460   1.129   1.868
   16    HG1  THR   2           HG1      THR   2  -0.813  -1.002   3.286
   17   1HG2  THR   2          HG21      THR   2  -3.027  -1.171   3.150
   18   2HG2  THR   2          HG23      THR   2  -2.520   0.300   4.010
   19   3HG2  THR   2          HG22      THR   2  -3.769   0.387   2.766
   20    H    LEU   3           HN       LEU   3  -2.473  -1.021  -1.733
   21    HA   LEU   3           HA       LEU   3   0.429  -0.886  -2.289
   22   1HB   LEU   3           HB2      LEU   3  -1.980  -1.375  -4.111
   23   2HB   LEU   3           HB1      LEU   3  -0.324  -1.451  -4.656
   24    HG   LEU   3           HG       LEU   3  -1.166  -3.727  -4.219
   25   1HD1  LEU   3          HD12      LEU   3   1.244  -3.281  -3.774
   26   2HD1  LEU   3          HD11      LEU   3   0.874  -2.894  -2.100
   27   3HD1  LEU   3          HD13      LEU   3   0.624  -4.519  -2.700
   28   1HD2  LEU   3          HD22      LEU   3  -2.847  -3.180  -2.435
   29   2HD2  LEU   3          HD21      LEU   3  -1.774  -4.496  -1.988
   30   3HD2  LEU   3          HD23      LEU   3  -1.538  -2.913  -1.289
   31    H    ASP   4           HN       ASP   4  -0.652   1.356  -1.308
   32    HA   ASP   4           HA       ASP   4  -0.221   3.425  -3.338
   33   1HB   ASP   4           HB2      ASP   4  -1.921   4.836  -2.196
   34   2HB   ASP   4           HB1      ASP   4  -2.694   3.321  -2.626
   35    H    ALA   5           HN       ALA   5  -0.300   2.456  -0.009
   36    HA   ALA   5           HA       ALA   5   1.978   4.280   0.640
   37   1HB   ALA   5           HB1      ALA   5  -0.088   4.682   1.983
   38   2HB   ALA   5           HB3      ALA   5  -0.015   3.019   2.570
   39   3HB   ALA   5           HB2      ALA   5   1.270   4.138   2.955
   40    H    ASP   6           HN       ASP   6   0.644   1.329   1.732
   41    HA   ASP   6           HA       ASP   6   1.615  -0.900   1.697
   42   1HB   ASP   6           HB2      ASP   6   3.831   0.054   0.729
   43   2HB   ASP   6           HB1      ASP   6   4.271   0.435   2.393
   44    H    PHE   7           HN       PHE   7   0.318   0.745   3.491
   45    HA   PHE   7           HA       PHE   7   1.562   0.305   6.129
   46   1HB   PHE   7           HB2      PHE   7  -0.930   1.868   5.410
   47   2HB   PHE   7           HB1      PHE   7  -0.285   1.714   7.027
   48    HD1  PHE   7           HD2      PHE   7   2.313   2.099   4.420
   49    HD2  PHE   7           HD1      PHE   7  -0.346   4.197   7.011
   50    HE1  PHE   7           HE2      PHE   7   3.585   4.053   4.103
   51    HE2  PHE   7           HE1      PHE   7   0.989   6.227   6.693
   52    HZ   PHE   7           HZ       PHE   7   2.979   6.180   5.242
   
  Start of MODEL    7
    1   1H    ACE   0           HA1      ACE   0  -4.794  -6.895  -2.269
    2   2H    ACE   0           HA2      ACE   0  -3.444  -5.763  -2.342
    3   3H    ACE   0           HA3      ACE   0  -4.952  -5.413  -3.215
    4    H    PHE   1           HN       PHE   1  -3.253  -4.405  -0.760
    5    HA   PHE   1           HA       PHE   1  -5.590  -3.734   0.872
    6   1HB   PHE   1           HB2      PHE   1  -3.996  -3.788   2.870
    7   2HB   PHE   1           HB1      PHE   1  -4.340  -5.350   2.167
    8    HD1  PHE   1           HD1      PHE   1  -2.572  -5.864   0.068
    9    HD2  PHE   1           HD2      PHE   1  -1.786  -3.491   3.495
   10    HE1  PHE   1           HE1      PHE   1  -0.181  -6.279  -0.211
   11    HE2  PHE   1           HE2      PHE   1   0.620  -3.891   3.227
   12    HZ   PHE   1           HZ       PHE   1   1.437  -5.285   1.372
   13    H    THR   2           HN       THR   2  -2.385  -2.651   1.418
   14    HA   THR   2           HA       THR   2  -3.070   0.075   0.505
   15    HB   THR   2           HB       THR   2  -1.507   0.775   2.393
   16    HG1  THR   2           HG1      THR   2  -0.507  -0.802   3.415
   17   1HG2  THR   2          HG22      THR   2  -3.612  -1.324   3.087
   18   2HG2  THR   2          HG21      THR   2  -3.118   0.002   4.164
   19   3HG2  THR   2          HG23      THR   2  -4.021   0.355   2.694
   20    H    LEU   3           HN       LEU   3  -2.165  -1.205  -1.521
   21    HA   LEU   3           HA       LEU   3   0.817  -0.924  -1.644
   22   1HB   LEU   3           HB2      LEU   3  -1.189  -1.749  -3.811
   23   2HB   LEU   3           HB1      LEU   3   0.545  -1.798  -3.983
   24    HG   LEU   3           HG       LEU   3  -0.162  -4.055  -3.573
   25   1HD1  LEU   3          HD13      LEU   3   1.899  -3.407  -2.350
   26   2HD1  LEU   3          HD12      LEU   3   0.942  -2.961  -0.945
   27   3HD1  LEU   3          HD11      LEU   3   1.010  -4.631  -1.467
   28   1HD2  LEU   3          HD22      LEU   3  -2.395  -3.562  -2.591
   29   2HD2  LEU   3          HD21      LEU   3  -1.509  -4.762  -1.671
   30   3HD2  LEU   3          HD23      LEU   3  -1.635  -3.128  -1.065
   31    H    ASP   4           HN       ASP   4  -0.582   1.165  -0.967
   32    HA   ASP   4           HA       ASP   4  -0.380   3.174  -3.104
   33   1HB   ASP   4           HB2      ASP   4  -2.255   3.406  -0.693
   34   2HB   ASP   4           HB1      ASP   4  -2.301   4.330  -2.179
   35    H    ALA   5           HN       ALA   5  -0.474   2.407   0.252
   36    HA   ALA   5           HA       ALA   5   1.445   4.567   0.977
   37   1HB   ALA   5           HB2      ALA   5  -0.636   4.307   2.384
   38   2HB   ALA   5           HB1      ALA   5  -0.142   2.659   2.741
   39   3HB   ALA   5           HB3      ALA   5   0.792   3.996   3.356
   40    H    ASP   6           HN       ASP   6   0.829   1.281   1.512
   41    HA   ASP   6           HA       ASP   6   2.449  -0.547   0.990
   42   1HB   ASP   6           HB2      ASP   6   4.518   0.891   1.008
   43   2HB   ASP   6           HB1      ASP   6   4.306   1.187   2.717
   44    H    PHE   7           HN       PHE   7   1.741   1.431   3.589
   45    HA   PHE   7           HA       PHE   7   1.211  -0.773   5.466
   46   1HB   PHE   7           HB2      PHE   7   1.184   1.491   7.029
   47   2HB   PHE   7           HB1      PHE   7   2.629   0.542   6.728
   48    HD1  PHE   7           HD1      PHE   7   4.200   1.210   4.923
   49    HD2  PHE   7           HD2      PHE   7   0.948   3.736   5.997
   50    HE1  PHE   7           HE1      PHE   7   5.298   3.102   3.813
   51    HE2  PHE   7           HE2      PHE   7   2.037   5.614   4.888
   52    HZ   PHE   7           HZ       PHE   7   4.220   5.313   3.787
   
  Start of MODEL    8
    1   1H    ACE   0           HA1      ACE   0  -4.896  -6.939  -2.082
    2   2H    ACE   0           HA2      ACE   0  -3.559  -5.800  -2.257
    3   3H    ACE   0           HA3      ACE   0  -5.125  -5.468  -3.033
    4    H    PHE   1           HN       PHE   1  -3.275  -4.419  -0.702
    5    HA   PHE   1           HA       PHE   1  -5.504  -3.750   1.070
    6   1HB   PHE   1           HB2      PHE   1  -3.772  -3.757   2.952
    7   2HB   PHE   1           HB1      PHE   1  -4.144  -5.334   2.295
    8    HD1  PHE   1           HD1      PHE   1  -2.526  -5.861   0.090
    9    HD2  PHE   1           HD2      PHE   1  -1.525  -3.419   3.409
   10    HE1  PHE   1           HE1      PHE   1  -0.155  -6.257  -0.351
   11    HE2  PHE   1           HE2      PHE   1   0.860  -3.801   2.978
   12    HZ   PHE   1           HZ       PHE   1   1.559  -5.218   1.096
   13    H    THR   2           HN       THR   2  -2.302  -2.603   1.449
   14    HA   THR   2           HA       THR   2  -3.069   0.077   0.488
   15    HB   THR   2           HB       THR   2  -1.479   0.873   2.252
   16    HG1  THR   2           HG1      THR   2  -0.354  -0.594   3.279
   17   1HG2  THR   2          HG22      THR   2  -3.459  -1.279   3.136
   18   2HG2  THR   2          HG21      THR   2  -2.929   0.077   4.156
   19   3HG2  THR   2          HG23      THR   2  -3.935   0.381   2.738
   20    H    LEU   3           HN       LEU   3  -2.236  -1.179  -1.552
   21    HA   LEU   3           HA       LEU   3   0.734  -0.962  -1.811
   22   1HB   LEU   3           HB2      LEU   3  -1.395  -1.710  -3.883
   23   2HB   LEU   3           HB1      LEU   3   0.326  -1.790  -4.152
   24    HG   LEU   3           HG       LEU   3  -0.411  -4.036  -3.710
   25   1HD1  LEU   3          HD12      LEU   3   1.743  -3.431  -2.628
   26   2HD1  LEU   3          HD11      LEU   3   0.891  -2.981  -1.157
   27   3HD1  LEU   3          HD13      LEU   3   0.892  -4.646  -1.697
   28   1HD2  LEU   3          HD23      LEU   3  -2.561  -3.501  -2.566
   29   2HD2  LEU   3          HD22      LEU   3  -1.634  -4.724  -1.720
   30   3HD2  LEU   3          HD21      LEU   3  -1.682  -3.093  -1.098
   31    H    ASP   4           HN       ASP   4  -0.572   1.171  -1.087
   32    HA   ASP   4           HA       ASP   4  -0.220   3.208  -3.159
   33   1HB   ASP   4           HB2      ASP   4  -2.136   4.396  -1.708
   34   2HB   ASP   4           HB1      ASP   4  -2.601   3.222  -2.923
   35    H    ALA   5           HN       ALA   5  -0.374   2.337   0.181
   36    HA   ALA   5           HA       ALA   5   1.466   4.547   0.969
   37   1HB   ALA   5           HB3      ALA   5  -0.152   2.635   2.682
   38   2HB   ALA   5           HB2      ALA   5   0.843   3.919   3.308
   39   3HB   ALA   5           HB1      ALA   5  -0.605   4.304   2.367
   40    H    ASP   6           HN       ASP   6   0.832   1.268   1.522
   41    HA   ASP   6           HA       ASP   6   2.501  -0.527   1.051
   42   1HB   ASP   6           HB2      ASP   6   4.568   0.937   1.234
   43   2HB   ASP   6           HB1      ASP   6   4.225   1.181   2.943
   44    H    PHE   7           HN       PHE   7   1.637   1.396   3.686
   45    HA   PHE   7           HA       PHE   7   0.978  -0.942   5.351
   46   1HB   PHE   7           HB2      PHE   7   1.549   0.315   7.337
   47   2HB   PHE   7           HB1      PHE   7   2.908   0.358   6.227
   48    HD1  PHE   7           HD1      PHE   7   2.713   2.452   4.448
   49    HD2  PHE   7           HD2      PHE   7   0.988   2.300   8.320
   50    HE1  PHE   7           HE1      PHE   7   2.671   4.908   4.515
   51    HE2  PHE   7           HE2      PHE   7   0.932   4.763   8.400
   52    HZ   PHE   7           HZ       PHE   7   1.774   6.071   6.491
   
  Start of MODEL    9
    1   1H    ACE   0           HA1      ACE   0  -4.797  -7.030  -2.038
    2   2H    ACE   0           HA2      ACE   0  -3.522  -5.829  -2.249
    3   3H    ACE   0           HA3      ACE   0  -5.119  -5.576  -2.988
    4    H    PHE   1           HN       PHE   1  -3.257  -4.446  -0.695
    5    HA   PHE   1           HA       PHE   1  -5.478  -3.830   1.105
    6   1HB   PHE   1           HB2      PHE   1  -3.740  -3.826   2.977
    7   2HB   PHE   1           HB1      PHE   1  -4.075  -5.406   2.310
    8    HD1  PHE   1           HD2      PHE   1  -2.449  -5.853   0.077
    9    HD2  PHE   1           HD1      PHE   1  -1.504  -3.456   3.444
   10    HE1  PHE   1           HE2      PHE   1  -0.073  -6.178  -0.381
   11    HE2  PHE   1           HE1      PHE   1   0.886  -3.767   3.001
   12    HZ   PHE   1           HZ       PHE   1   1.619  -5.126   1.086
   13    H    THR   2           HN       THR   2  -2.298  -2.627   1.488
   14    HA   THR   2           HA       THR   2  -3.119   0.019   0.494
   15    HB   THR   2           HB       THR   2  -1.511   0.858   2.245
   16    HG1  THR   2           HG1      THR   2  -0.374  -0.595   3.275
   17   1HG2  THR   2          HG21      THR   2  -3.481  -1.289   3.144
   18   2HG2  THR   2          HG23      THR   2  -2.953   0.080   4.151
   19   3HG2  THR   2          HG22      THR   2  -3.958   0.371   2.728
   20    H    LEU   3           HN       LEU   3  -2.280  -1.178  -1.542
   21    HA   LEU   3           HA       LEU   3   0.675  -0.967  -1.813
   22   1HB   LEU   3           HB2      LEU   3  -1.484  -1.633  -3.880
   23   2HB   LEU   3           HB1      LEU   3   0.232  -1.699  -4.186
   24    HG   LEU   3           HG       LEU   3  -0.522  -3.963  -3.790
   25   1HD1  LEU   3          HD13      LEU   3   1.691  -3.395  -2.811
   26   2HD1  LEU   3          HD12      LEU   3   0.922  -2.976  -1.287
   27   3HD1  LEU   3          HD11      LEU   3   0.885  -4.629  -1.864
   28   1HD2  LEU   3          HD23      LEU   3  -2.601  -3.446  -2.504
   29   2HD2  LEU   3          HD22      LEU   3  -1.630  -4.697  -1.750
   30   3HD2  LEU   3          HD21      LEU   3  -1.630  -3.083  -1.081
   31    H    ASP   4           HN       ASP   4  -0.639   1.240  -1.048
   32    HA   ASP   4           HA       ASP   4  -0.167   3.225  -3.169
   33   1HB   ASP   4           HB2      ASP   4  -2.029   4.584  -2.255
   34   2HB   ASP   4           HB1      ASP   4  -2.672   2.994  -2.616
   35    H    ALA   5           HN       ALA   5  -0.414   2.444   0.191
   36    HA   ALA   5           HA       ALA   5   1.521   4.566   0.968
   37   1HB   ALA   5           HB1      ALA   5  -0.143   2.690   2.673
   38   2HB   ALA   5           HB3      ALA   5   0.887   3.943   3.306
   39   3HB   ALA   5           HB2      ALA   5  -0.549   4.373   2.365
   40    H    ASP   6           HN       ASP   6   0.815   1.298   1.488
   41    HA   ASP   6           HA       ASP   6   2.431  -0.536   1.014
   42   1HB   ASP   6           HB2      ASP   6   4.533   0.884   1.173
   43   2HB   ASP   6           HB1      ASP   6   4.222   1.120   2.888
   44    H    PHE   7           HN       PHE   7   1.620   1.404   3.652
   45    HA   PHE   7           HA       PHE   7   0.940  -0.923   5.323
   46   1HB   PHE   7           HB2      PHE   7   1.554   0.322   7.307
   47   2HB   PHE   7           HB1      PHE   7   2.904   0.330   6.186
   48    HD1  PHE   7           HD1      PHE   7   2.742   2.429   4.408
   49    HD2  PHE   7           HD2      PHE   7   1.058   2.319   8.299
   50    HE1  PHE   7           HE1      PHE   7   2.764   4.885   4.476
   51    HE2  PHE   7           HE2      PHE   7   1.066   4.782   8.381
   52    HZ   PHE   7           HZ       PHE   7   1.921   6.069   6.463
   
  Start of MODEL   10
    1   1H    ACE   0           HA1      ACE   0  -3.471  -5.827  -2.455
    2   2H    ACE   0           HA2      ACE   0  -5.074  -5.586  -3.175
    3   3H    ACE   0           HA3      ACE   0  -4.714  -7.058  -2.253
    4    H    PHE   1           HN       PHE   1  -3.211  -4.468  -0.885
    5    HA   PHE   1           HA       PHE   1  -5.415  -3.942   0.962
    6   1HB   PHE   1           HB2      PHE   1  -3.640  -3.919   2.801
    7   2HB   PHE   1           HB1      PHE   1  -3.947  -5.495   2.111
    8    HD1  PHE   1           HD2      PHE   1  -2.362  -5.884  -0.144
    9    HD2  PHE   1           HD1      PHE   1  -1.401  -3.472   3.207
   10    HE1  PHE   1           HE2      PHE   1   0.015  -6.141  -0.658
   11    HE2  PHE   1           HE1      PHE   1   0.986  -3.711   2.705
   12    HZ   PHE   1           HZ       PHE   1   1.711  -5.044   0.770
   13    H    THR   2           HN       THR   2  -2.267  -2.660   1.308
   14    HA   THR   2           HA       THR   2  -3.149   0.000   0.396
   15    HB   THR   2           HB       THR   2  -1.551   0.822   2.156
   16    HG1  THR   2           HG1      THR   2  -0.386  -0.628   3.163
   17   1HG2  THR   2          HG21      THR   2  -3.458  -1.401   3.020
   18   2HG2  THR   2          HG23      THR   2  -2.969  -0.040   4.055
   19   3HG2  THR   2          HG22      THR   2  -3.993   0.248   2.647
   20    H    LEU   3           HN       LEU   3  -2.321  -1.139  -1.674
   21    HA   LEU   3           HA       LEU   3   0.635  -0.890  -1.987
   22   1HB   LEU   3           HB2      LEU   3  -1.550  -1.556  -4.028
   23   2HB   LEU   3           HB1      LEU   3   0.160  -1.590  -4.369
   24    HG   LEU   3           HG       LEU   3  -0.562  -3.873  -4.003
   25   1HD1  LEU   3          HD11      LEU   3   1.669  -3.297  -3.066
   26   2HD1  LEU   3          HD13      LEU   3   0.933  -2.918  -1.515
   27   3HD1  LEU   3          HD12      LEU   3   0.899  -4.558  -2.125
   28   1HD2  LEU   3          HD21      LEU   3  -2.613  -3.403  -2.657
   29   2HD2  LEU   3          HD23      LEU   3  -1.611  -4.658  -1.954
   30   3HD2  LEU   3          HD22      LEU   3  -1.612  -3.058  -1.250
   31    H    ASP   4           HN       ASP   4  -0.610   1.209  -1.129
   32    HA   ASP   4           HA       ASP   4  -0.314   3.339  -3.110
   33   1HB   ASP   4           HB2      ASP   4  -2.137   4.480  -1.503
   34   2HB   ASP   4           HB1      ASP   4  -2.679   3.396  -2.767
   35    H    ALA   5           HN       ALA   5  -0.357   2.307   0.197
   36    HA   ALA   5           HA       ALA   5   1.660   4.386   0.939
   37   1HB   ALA   5           HB2      ALA   5  -0.112   2.698   2.761
   38   2HB   ALA   5           HB1      ALA   5   1.043   3.893   3.291
   39   3HB   ALA   5           HB3      ALA   5  -0.386   4.391   2.380
   40    H    ASP   6           HN       ASP   6   0.741   1.191   1.634
   41    HA   ASP   6           HA       ASP   6   2.139  -0.807   1.255
   42   1HB   ASP   6           HB2      ASP   6   4.345   0.455   1.015
   43   2HB   ASP   6           HB1      ASP   6   4.276   0.842   2.731
   44    H    PHE   7           HN       PHE   7   1.892   1.477   3.709
   45    HA   PHE   7           HA       PHE   7   1.230  -0.519   5.778
   46   1HB   PHE   7           HB2      PHE   7   2.184   0.982   7.444
   47   2HB   PHE   7           HB1      PHE   7   3.376   0.709   6.189
   48    HD1  PHE   7           HD1      PHE   7   3.106   2.518   4.130
   49    HD2  PHE   7           HD2      PHE   7   1.962   3.145   8.158
   50    HE1  PHE   7           HE1      PHE   7   3.283   4.938   3.783
   51    HE2  PHE   7           HE2      PHE   7   2.135   5.583   7.836
   52    HZ   PHE   7           HZ       PHE   7   2.798   6.485   5.642
   
  Start of MODEL   11
    1   1H    ACE   0           HA1      ACE   0  -5.577  -4.635  -3.469
    2   2H    ACE   0           HA2      ACE   0  -5.556  -6.254  -2.753
    3   3H    ACE   0           HA3      ACE   0  -4.068  -5.302  -2.827
    4    H    PHE   1           HN       PHE   1  -3.538  -4.219  -1.129
    5    HA   PHE   1           HA       PHE   1  -5.587  -3.500   0.845
    6   1HB   PHE   1           HB2      PHE   1  -3.852  -4.039   2.624
    7   2HB   PHE   1           HB1      PHE   1  -4.483  -5.422   1.762
    8    HD1  PHE   1           HD1      PHE   1  -3.007  -5.873  -0.561
    9    HD2  PHE   1           HD2      PHE   1  -1.575  -4.127   3.035
   10    HE1  PHE   1           HE1      PHE   1  -0.739  -6.559  -1.145
   11    HE2  PHE   1           HE2      PHE   1   0.711  -4.805   2.457
   12    HZ   PHE   1           HZ       PHE   1   1.141  -6.024   0.364
   13    H    THR   2           HN       THR   2  -2.198  -2.924   1.025
   14    HA   THR   2           HA       THR   2  -2.637  -0.003   0.760
   15    HB   THR   2           HB       THR   2  -0.739   0.158   2.464
   16    HG1  THR   2           HG1      THR   2   0.310  -1.674   2.698
   17   1HG2  THR   2          HG22      THR   2  -2.948  -1.861   3.118
   18   2HG2  THR   2          HG21      THR   2  -2.113  -0.852   4.318
   19   3HG2  THR   2          HG23      THR   2  -3.202  -0.109   3.147
   20    H    LEU   3           HN       LEU   3  -2.180  -1.176  -1.583
   21    HA   LEU   3           HA       LEU   3   0.767  -0.955  -2.134
   22   1HB   LEU   3           HB2      LEU   3  -1.528  -1.536  -4.082
   23   2HB   LEU   3           HB1      LEU   3   0.170  -1.674  -4.441
   24    HG   LEU   3           HG       LEU   3  -0.596  -3.905  -4.152
   25   1HD1  LEU   3          HD11      LEU   3   1.558  -3.497  -3.018
   26   2HD1  LEU   3          HD13      LEU   3   0.724  -3.119  -1.518
   27   3HD1  LEU   3          HD12      LEU   3   0.648  -4.739  -2.181
   28   1HD2  LEU   3          HD21      LEU   3  -2.741  -3.401  -3.027
   29   2HD2  LEU   3          HD23      LEU   3  -1.891  -4.717  -2.245
   30   3HD2  LEU   3          HD22      LEU   3  -1.898  -3.131  -1.509
   31    H    ASP   4           HN       ASP   4  -0.589   1.085  -1.098
   32    HA   ASP   4           HA       ASP   4  -0.595   3.235  -3.102
   33   1HB   ASP   4           HB2      ASP   4  -2.348   3.234  -0.599
   34   2HB   ASP   4           HB1      ASP   4  -2.531   4.211  -2.045
   35    H    ALA   5           HN       ALA   5  -0.475   2.273   0.197
   36    HA   ALA   5           HA       ALA   5   1.471   4.417   0.896
   37   1HB   ALA   5           HB1      ALA   5  -0.213   2.661   2.675
   38   2HB   ALA   5           HB3      ALA   5   0.900   3.866   3.260
   39   3HB   ALA   5           HB2      ALA   5  -0.525   4.358   2.340
   40    H    ASP   6           HN       ASP   6   0.817   1.172   1.661
   41    HA   ASP   6           HA       ASP   6   2.491  -0.655   1.280
   42   1HB   ASP   6           HB2      ASP   6   4.538   0.891   1.338
   43   2HB   ASP   6           HB1      ASP   6   4.238   1.164   3.047
   44    H    PHE   7           HN       PHE   7   1.693   1.494   3.766
   45    HA   PHE   7           HA       PHE   7   1.041  -0.682   5.643
   46   1HB   PHE   7           HB2      PHE   7   1.608   0.779   7.495
   47   2HB   PHE   7           HB1      PHE   7   2.968   0.681   6.393
   48    HD1  PHE   7           HD1      PHE   7   2.848   2.569   4.423
   49    HD2  PHE   7           HD2      PHE   7   1.042   2.867   8.247
   50    HE1  PHE   7           HE1      PHE   7   2.859   5.021   4.224
   51    HE2  PHE   7           HE2      PHE   7   1.037   5.325   8.063
   52    HZ   PHE   7           HZ       PHE   7   1.946   6.405   6.045
   
  Start of MODEL   12
    1   1H    ACE   0           HA1      ACE   0  -3.721  -5.653  -2.517
    2   2H    ACE   0           HA2      ACE   0  -5.274  -5.201  -3.245
    3   3H    ACE   0           HA3      ACE   0  -5.095  -6.744  -2.388
    4    H    PHE   1           HN       PHE   1  -3.345  -4.382  -0.898
    5    HA   PHE   1           HA       PHE   1  -5.507  -3.736   0.970
    6   1HB   PHE   1           HB2      PHE   1  -3.738  -3.922   2.805
    7   2HB   PHE   1           HB1      PHE   1  -4.189  -5.440   2.064
    8    HD1  PHE   1           HD2      PHE   1  -2.639  -5.898  -0.206
    9    HD2  PHE   1           HD1      PHE   1  -1.471  -3.703   3.229
   10    HE1  PHE   1           HE2      PHE   1  -0.294  -6.358  -0.726
   11    HE2  PHE   1           HE1      PHE   1   0.889  -4.147   2.719
   12    HZ   PHE   1           HZ       PHE   1   1.489  -5.475   0.738
   13    H    THR   2           HN       THR   2  -2.242  -2.744   1.275
   14    HA   THR   2           HA       THR   2  -2.945   0.039   0.588
   15    HB   THR   2           HB       THR   2  -1.201   0.601   2.332
   16    HG1  THR   2           HG1      THR   2  -0.087  -1.033   3.079
   17   1HG2  THR   2          HG23      THR   2  -3.270  -1.504   3.121
   18   2HG2  THR   2          HG22      THR   2  -2.615  -0.274   4.226
   19   3HG2  THR   2          HG21      THR   2  -3.664   0.210   2.891
   20    H    LEU   3           HN       LEU   3  -2.257  -1.171  -1.589
   21    HA   LEU   3           HA       LEU   3   0.700  -0.955  -1.992
   22   1HB   LEU   3           HB2      LEU   3  -1.525  -1.614  -3.990
   23   2HB   LEU   3           HB1      LEU   3   0.181  -1.693  -4.337
   24    HG   LEU   3           HG       LEU   3  -0.541  -3.950  -3.962
   25   1HD1  LEU   3          HD13      LEU   3   1.649  -3.407  -2.929
   26   2HD1  LEU   3          HD12      LEU   3   0.851  -3.011  -1.413
   27   3HD1  LEU   3          HD11      LEU   3   0.820  -4.654  -2.018
   28   1HD2  LEU   3          HD23      LEU   3  -2.649  -3.456  -2.732
   29   2HD2  LEU   3          HD22      LEU   3  -1.706  -4.719  -1.969
   30   3HD2  LEU   3          HD21      LEU   3  -1.724  -3.115  -1.276
   31    H    ASP   4           HN       ASP   4  -0.580   1.150  -1.122
   32    HA   ASP   4           HA       ASP   4  -0.320   3.254  -3.140
   33   1HB   ASP   4           HB2      ASP   4  -2.198   4.381  -1.605
   34   2HB   ASP   4           HB1      ASP   4  -2.690   3.223  -2.827
   35    H    ALA   5           HN       ALA   5  -0.371   2.294   0.175
   36    HA   ALA   5           HA       ALA   5   1.524   4.467   0.947
   37   1HB   ALA   5           HB1      ALA   5  -0.184   2.651   2.669
   38   2HB   ALA   5           HB3      ALA   5   0.894   3.865   3.293
   39   3HB   ALA   5           HB2      ALA   5  -0.528   4.344   2.354
   40    H    ASP   6           HN       ASP   6   0.799   1.213   1.575
   41    HA   ASP   6           HA       ASP   6   2.384  -0.656   1.174
   42   1HB   ASP   6           HB2      ASP   6   4.485   0.825   1.205
   43   2HB   ASP   6           HB1      ASP   6   4.253   1.042   2.932
   44    H    PHE   7           HN       PHE   7   1.740   1.463   3.721
   45    HA   PHE   7           HA       PHE   7   1.101  -0.724   5.589
   46   1HB   PHE   7           HB2      PHE   7   1.764   0.704   7.426
   47   2HB   PHE   7           HB1      PHE   7   3.071   0.621   6.259
   48    HD1  PHE   7           HD2      PHE   7   2.913   2.537   4.342
   49    HD2  PHE   7           HD1      PHE   7   1.167   2.775   8.198
   50    HE1  PHE   7           HE2      PHE   7   2.912   4.990   4.176
   51    HE2  PHE   7           HE1      PHE   7   1.146   5.238   8.045
   52    HZ   PHE   7           HZ       PHE   7   2.021   6.347   6.027
   
  Start of MODEL   13
    1   1H    ACE   0           HA1      ACE   0  -5.339  -5.531  -4.067
    2   2H    ACE   0           HA2      ACE   0  -5.143  -7.030  -3.147
    3   3H    ACE   0           HA3      ACE   0  -3.837  -5.840  -3.182
    4    H    PHE   1           HN       PHE   1  -3.707  -4.539  -1.548
    5    HA   PHE   1           HA       PHE   1  -6.092  -3.943   0.035
    6   1HB   PHE   1           HB2      PHE   1  -4.556  -4.048   2.074
    7   2HB   PHE   1           HB1      PHE   1  -4.852  -5.591   1.309
    8    HD1  PHE   1           HD1      PHE   1  -3.023  -6.016  -0.750
    9    HD2  PHE   1           HD2      PHE   1  -2.368  -3.719   2.757
   10    HE1  PHE   1           HE1      PHE   1  -0.618  -6.372  -0.981
   11    HE2  PHE   1           HE2      PHE   1   0.052  -4.061   2.531
   12    HZ   PHE   1           HZ       PHE   1   0.938  -5.386   0.663
   13    H    THR   2           HN       THR   2  -2.940  -2.822   0.758
   14    HA   THR   2           HA       THR   2  -3.608  -0.104  -0.175
   15    HB   THR   2           HB       THR   2  -2.193   0.635   1.767
   16    HG1  THR   2           HG1      THR   2  -1.009  -1.401   1.750
   17   1HG2  THR   2          HG23      THR   2  -4.263  -1.526   2.358
   18   2HG2  THR   2          HG22      THR   2  -3.843  -0.211   3.477
   19   3HG2  THR   2          HG21      THR   2  -4.676   0.155   1.967
   20    H    LEU   3           HN       LEU   3  -2.538  -1.298  -2.137
   21    HA   LEU   3           HA       LEU   3   0.409  -1.181  -2.063
   22   1HB   LEU   3           HB2      LEU   3  -1.526  -1.598  -4.390
   23   2HB   LEU   3           HB1      LEU   3   0.210  -1.734  -4.510
   24    HG   LEU   3           HG       LEU   3  -0.726  -3.979  -4.341
   25   1HD1  LEU   3          HD13      LEU   3   1.442  -3.592  -3.184
   26   2HD1  LEU   3          HD12      LEU   3   0.590  -3.211  -1.698
   27   3HD1  LEU   3          HD11      LEU   3   0.510  -4.827  -2.364
   28   1HD2  LEU   3          HD22      LEU   3  -2.859  -3.412  -3.143
   29   2HD2  LEU   3          HD21      LEU   3  -2.007  -4.766  -2.421
   30   3HD2  LEU   3          HD23      LEU   3  -1.950  -3.201  -1.649
   31    H    ASP   4           HN       ASP   4  -0.733   1.056  -1.271
   32    HA   ASP   4           HA       ASP   4   0.085   3.124  -3.175
   33   1HB   ASP   4           HB2      ASP   4  -1.801   4.552  -2.448
   34   2HB   ASP   4           HB1      ASP   4  -2.483   3.031  -2.994
   35    H    ALA   5           HN       ALA   5  -0.663   2.178   0.072
   36    HA   ALA   5           HA       ALA   5   1.375   4.081   1.133
   37   1HB   ALA   5           HB2      ALA   5  -0.893   4.492   1.961
   38   2HB   ALA   5           HB1      ALA   5  -0.989   2.823   2.511
   39   3HB   ALA   5           HB3      ALA   5   0.137   3.937   3.280
   40    H    ASP   6           HN       ASP   6   0.131   0.928   1.725
   41    HA   ASP   6           HA       ASP   6   0.961  -0.933   2.937
   42   1HB   ASP   6           HB2      ASP   6   3.387  -0.053   1.414
   43   2HB   ASP   6           HB1      ASP   6   3.188  -1.630   2.184
   44    H    PHE   7           HN       PHE   7   1.111   1.437   4.228
   45    HA   PHE   7           HA       PHE   7   2.395   2.776   5.760
   46   1HB   PHE   7           HB2      PHE   7   1.434   0.326   7.271
   47   2HB   PHE   7           HB1      PHE   7   1.332   2.013   7.760
   48    HD1  PHE   7           HD1      PHE   7   0.120   3.542   5.805
   49    HD2  PHE   7           HD2      PHE   7  -0.533  -0.615   6.458
   50    HE1  PHE   7           HE1      PHE   7  -2.082   3.719   4.726
   51    HE2  PHE   7           HE2      PHE   7  -2.729  -0.438   5.377
   52    HZ   PHE   7           HZ       PHE   7  -3.505   1.733   4.501
   
  Start of MODEL   14
    1   1H    ACE   0           HA1      ACE   0  -5.713  -6.092  -2.855
    2   2H    ACE   0           HA2      ACE   0  -4.186  -5.212  -2.928
    3   3H    ACE   0           HA3      ACE   0  -5.685  -4.455  -3.517
    4    H    PHE   1           HN       PHE   1  -3.582  -4.181  -1.214
    5    HA   PHE   1           HA       PHE   1  -5.561  -3.486   0.841
    6   1HB   PHE   1           HB2      PHE   1  -3.788  -4.117   2.548
    7   2HB   PHE   1           HB1      PHE   1  -4.470  -5.457   1.661
    8    HD1  PHE   1           HD2      PHE   1  -3.073  -5.864  -0.714
    9    HD2  PHE   1           HD1      PHE   1  -1.499  -4.253   2.885
   10    HE1  PHE   1           HE2      PHE   1  -0.837  -6.576  -1.389
   11    HE2  PHE   1           HE1      PHE   1   0.754  -4.955   2.217
   12    HZ   PHE   1           HZ       PHE   1   1.097  -6.120   0.077
   13    H    THR   2           HN       THR   2  -2.155  -2.977   0.925
   14    HA   THR   2           HA       THR   2  -2.555  -0.041   0.784
   15    HB   THR   2           HB       THR   2  -0.609   0.038   2.441
   16    HG1  THR   2           HG1      THR   2   0.444  -1.807   2.547
   17   1HG2  THR   2          HG21      THR   2  -2.802  -1.995   3.088
   18   2HG2  THR   2          HG23      THR   2  -1.917  -1.033   4.295
   19   3HG2  THR   2          HG22      THR   2  -3.045  -0.244   3.193
   20    H    LEU   3           HN       LEU   3  -2.188  -1.157  -1.613
   21    HA   LEU   3           HA       LEU   3   0.740  -0.943  -2.249
   22   1HB   LEU   3           HB2      LEU   3  -1.614  -1.455  -4.145
   23   2HB   LEU   3           HB1      LEU   3   0.074  -1.600  -4.551
   24    HG   LEU   3           HG       LEU   3  -0.694  -3.831  -4.296
   25   1HD1  LEU   3          HD12      LEU   3   1.478  -3.458  -3.182
   26   2HD1  LEU   3          HD11      LEU   3   0.665  -3.117  -1.663
   27   3HD1  LEU   3          HD13      LEU   3   0.575  -4.718  -2.365
   28   1HD2  LEU   3          HD23      LEU   3  -2.819  -3.337  -3.134
   29   2HD2  LEU   3          HD22      LEU   3  -1.971  -4.677  -2.392
   30   3HD2  LEU   3          HD21      LEU   3  -1.956  -3.108  -1.621
   31    H    ASP   4           HN       ASP   4  -0.636   1.085  -1.129
   32    HA   ASP   4           HA       ASP   4  -0.638   3.274  -3.092
   33   1HB   ASP   4           HB2      ASP   4  -2.351   3.307  -0.562
   34   2HB   ASP   4           HB1      ASP   4  -2.542   4.272  -2.009
   35    H    ALA   5           HN       ALA   5  -0.490   2.246   0.190
   36    HA   ALA   5           HA       ALA   5   1.496   4.356   0.887
   37   1HB   ALA   5           HB1      ALA   5  -0.235   2.655   2.679
   38   2HB   ALA   5           HB3      ALA   5   0.914   3.831   3.251
   39   3HB   ALA   5           HB2      ALA   5  -0.498   4.357   2.331
   40    H    ASP   6           HN       ASP   6   0.766   1.142   1.708
   41    HA   ASP   6           HA       ASP   6   2.355  -0.755   1.357
   42   1HB   ASP   6           HB2      ASP   6   4.453   0.729   1.266
   43   2HB   ASP   6           HB1      ASP   6   4.245   1.051   2.981
   44    H    PHE   7           HN       PHE   7   1.737   1.520   3.774
   45    HA   PHE   7           HA       PHE   7   1.133  -0.538   5.795
   46   1HB   PHE   7           HB2      PHE   7   1.753   1.056   7.528
   47   2HB   PHE   7           HB1      PHE   7   3.077   0.855   6.397
   48    HD1  PHE   7           HD1      PHE   7   2.954   2.597   4.317
   49    HD2  PHE   7           HD2      PHE   7   1.218   3.200   8.134
   50    HE1  PHE   7           HE1      PHE   7   3.005   5.029   3.941
   51    HE2  PHE   7           HE2      PHE   7   1.253   5.639   7.776
   52    HZ   PHE   7           HZ       PHE   7   2.150   6.557   5.674
   
  Start of MODEL   15
    1   1H    ACE   0           HA1      ACE   0  -5.108  -5.466  -3.038
    2   2H    ACE   0           HA2      ACE   0  -4.886  -6.934  -2.073
    3   3H    ACE   0           HA3      ACE   0  -3.557  -5.779  -2.242
    4    H    PHE   1           HN       PHE   1  -3.293  -4.404  -0.687
    5    HA   PHE   1           HA       PHE   1  -5.551  -3.704   1.038
    6   1HB   PHE   1           HB2      PHE   1  -3.861  -3.719   2.956
    7   2HB   PHE   1           HB1      PHE   1  -4.236  -5.295   2.302
    8    HD1  PHE   1           HD1      PHE   1  -2.574  -5.849   0.130
    9    HD2  PHE   1           HD2      PHE   1  -1.620  -3.409   3.465
   10    HE1  PHE   1           HE1      PHE   1  -0.198  -6.272  -0.257
   11    HE2  PHE   1           HE2      PHE   1   0.769  -3.817   3.088
   12    HZ   PHE   1           HZ       PHE   1   1.494  -5.248   1.225
   13    H    THR   2           HN       THR   2  -2.345  -2.593   1.472
   14    HA   THR   2           HA       THR   2  -3.063   0.097   0.500
   15    HB   THR   2           HB       THR   2  -1.465   0.856   2.304
   16    HG1  THR   2           HG1      THR   2  -0.419  -0.669   3.355
   17   1HG2  THR   2          HG21      THR   2  -3.521  -1.246   3.135
   18   2HG2  THR   2          HG23      THR   2  -3.002   0.113   4.155
   19   3HG2  THR   2          HG22      THR   2  -3.962   0.417   2.711
   20    H    LEU   3           HN       LEU   3  -2.225  -1.181  -1.531
   21    HA   LEU   3           HA       LEU   3   0.750  -0.987  -1.766
   22   1HB   LEU   3           HB2      LEU   3  -1.361  -1.743  -3.852
   23   2HB   LEU   3           HB1      LEU   3   0.362  -1.831  -4.102
   24    HG   LEU   3           HG       LEU   3  -0.393  -4.071  -3.654
   25   1HD1  LEU   3          HD13      LEU   3   1.758  -3.474  -2.567
   26   2HD1  LEU   3          HD12      LEU   3   0.904  -3.003  -1.105
   27   3HD1  LEU   3          HD11      LEU   3   0.895  -4.674  -1.628
   28   1HD2  LEU   3          HD22      LEU   3  -2.543  -3.515  -2.522
   29   2HD2  LEU   3          HD21      LEU   3  -1.627  -4.739  -1.666
   30   3HD2  LEU   3          HD23      LEU   3  -1.667  -3.103  -1.053
   31    H    ASP   4           HN       ASP   4  -0.569   1.153  -1.077
   32    HA   ASP   4           HA       ASP   4  -0.185   3.174  -3.158
   33   1HB   ASP   4           HB2      ASP   4  -2.132   4.372  -1.766
   34   2HB   ASP   4           HB1      ASP   4  -2.571   3.174  -2.968
   35    H    ALA   5           HN       ALA   5  -0.400   2.325   0.179
   36    HA   ALA   5           HA       ALA   5   1.382   4.562   1.010
   37   1HB   ALA   5           HB2      ALA   5  -0.193   2.577   2.696
   38   2HB   ALA   5           HB1      ALA   5   0.752   3.891   3.329
   39   3HB   ALA   5           HB3      ALA   5  -0.698   4.232   2.380
   40    H    ASP   6           HN       ASP   6   0.841   1.258   1.487
   41    HA   ASP   6           HA       ASP   6   2.546  -0.495   1.016
   42   1HB   ASP   6           HB2      ASP   6   4.564   1.057   1.200
   43   2HB   ASP   6           HB1      ASP   6   4.242   1.235   2.918
   44    H    PHE   7           HN       PHE   7   1.675   1.406   3.663
   45    HA   PHE   7           HA       PHE   7   1.104  -0.931   5.357
   46   1HB   PHE   7           HB2      PHE   7   1.473   0.455   7.316
   47   2HB   PHE   7           HB1      PHE   7   2.884   0.471   6.281
   48    HD1  PHE   7           HD1      PHE   7   2.729   2.489   4.401
   49    HD2  PHE   7           HD2      PHE   7   0.875   2.468   8.213
   50    HE1  PHE   7           HE1      PHE   7   2.679   4.946   4.377
   51    HE2  PHE   7           HE2      PHE   7   0.808   4.931   8.202
   52    HZ   PHE   7           HZ       PHE   7   1.711   6.174   6.279
   
  Start of MODEL   16
    1   1H    ACE   0           HA1      ACE   0  -4.901  -6.963  -2.114
    2   2H    ACE   0           HA2      ACE   0  -3.571  -5.815  -2.281
    3   3H    ACE   0           HA3      ACE   0  -5.142  -5.482  -3.044
    4    H    PHE   1           HN       PHE   1  -3.286  -4.445  -0.716
    5    HA   PHE   1           HA       PHE   1  -5.505  -3.805   1.079
    6   1HB   PHE   1           HB2      PHE   1  -3.768  -3.834   2.950
    7   2HB   PHE   1           HB1      PHE   1  -4.129  -5.405   2.272
    8    HD1  PHE   1           HD2      PHE   1  -2.511  -5.877   0.047
    9    HD2  PHE   1           HD1      PHE   1  -1.525  -3.491   3.410
   10    HE1  PHE   1           HE2      PHE   1  -0.140  -6.242  -0.409
   11    HE2  PHE   1           HE1      PHE   1   0.860  -3.841   2.967
   12    HZ   PHE   1           HZ       PHE   1   1.569  -5.216   1.054
   13    H    THR   2           HN       THR   2  -2.310  -2.648   1.470
   14    HA   THR   2           HA       THR   2  -3.100   0.022   0.516
   15    HB   THR   2           HB       THR   2  -1.478   0.820   2.274
   16    HG1  THR   2           HG1      THR   2  -0.352  -0.662   3.280
   17   1HG2  THR   2          HG21      THR   2  -3.472  -1.318   3.147
   18   2HG2  THR   2          HG23      THR   2  -2.923   0.028   4.175
   19   3HG2  THR   2          HG22      THR   2  -3.927   0.354   2.761
   20    H    LEU   3           HN       LEU   3  -2.273  -1.184  -1.536
   21    HA   LEU   3           HA       LEU   3   0.685  -0.980  -1.807
   22   1HB   LEU   3           HB2      LEU   3  -1.465  -1.645  -3.881
   23   2HB   LEU   3           HB1      LEU   3   0.252  -1.723  -4.173
   24    HG   LEU   3           HG       LEU   3  -0.495  -3.981  -3.776
   25   1HD1  LEU   3          HD12      LEU   3   1.689  -3.409  -2.741
   26   2HD1  LEU   3          HD11      LEU   3   0.881  -2.991  -1.237
   27   3HD1  LEU   3          HD13      LEU   3   0.861  -4.643  -1.816
   28   1HD2  LEU   3          HD23      LEU   3  -2.610  -3.469  -2.555
   29   2HD2  LEU   3          HD22      LEU   3  -1.662  -4.713  -1.765
   30   3HD2  LEU   3          HD21      LEU   3  -1.685  -3.096  -1.106
   31    H    ASP   4           HN       ASP   4  -0.638   1.226  -1.049
   32    HA   ASP   4           HA       ASP   4  -0.153   3.208  -3.172
   33   1HB   ASP   4           HB2      ASP   4  -2.026   4.567  -2.280
   34   2HB   ASP   4           HB1      ASP   4  -2.664   2.976  -2.647
   35    H    ALA   5           HN       ALA   5  -0.433   2.436   0.189
   36    HA   ALA   5           HA       ALA   5   1.475   4.572   0.986
   37   1HB   ALA   5           HB3      ALA   5  -0.174   2.665   2.668
   38   2HB   ALA   5           HB2      ALA   5   0.838   3.925   3.316
   39   3HB   ALA   5           HB1      ALA   5  -0.597   4.344   2.370
   40    H    ASP   6           HN       ASP   6   0.812   1.288   1.468
   41    HA   ASP   6           HA       ASP   6   2.442  -0.526   1.003
   42   1HB   ASP   6           HB2      ASP   6   4.513   0.959   1.134
   43   2HB   ASP   6           HB1      ASP   6   4.239   1.147   2.860
   44    H    PHE   7           HN       PHE   7   1.666   1.414   3.654
   45    HA   PHE   7           HA       PHE   7   1.003  -0.909   5.339
   46   1HB   PHE   7           HB2      PHE   7   1.598   0.366   7.307
   47   2HB   PHE   7           HB1      PHE   7   2.944   0.380   6.182
   48    HD1  PHE   7           HD1      PHE   7   2.757   2.462   4.383
   49    HD2  PHE   7           HD2      PHE   7   1.068   2.366   8.272
   50    HE1  PHE   7           HE1      PHE   7   2.744   4.919   4.428
   51    HE2  PHE   7           HE2      PHE   7   1.042   4.830   8.330
   52    HZ   PHE   7           HZ       PHE   7   1.881   6.109   6.401
   
  Start of MODEL   17
    1   1H    ACE   0           HA1      ACE   0  -4.885  -6.992  -1.998
    2   2H    ACE   0           HA2      ACE   0  -3.576  -5.827  -2.194
    3   3H    ACE   0           HA3      ACE   0  -5.146  -5.545  -2.978
    4    H    PHE   1           HN       PHE   1  -3.318  -4.424  -0.656
    5    HA   PHE   1           HA       PHE   1  -5.565  -3.735   1.083
    6   1HB   PHE   1           HB2      PHE   1  -3.867  -3.737   2.991
    7   2HB   PHE   1           HB1      PHE   1  -4.218  -5.319   2.339
    8    HD1  PHE   1           HD1      PHE   1  -2.555  -5.837   0.156
    9    HD2  PHE   1           HD2      PHE   1  -1.634  -3.392   3.495
   10    HE1  PHE   1           HE1      PHE   1  -0.176  -6.210  -0.249
   11    HE2  PHE   1           HE2      PHE   1   0.759  -3.749   3.104
   12    HZ   PHE   1           HZ       PHE   1   1.505  -5.158   1.229
   13    H    THR   2           HN       THR   2  -2.376  -2.586   1.519
   14    HA   THR   2           HA       THR   2  -3.110   0.071   0.479
   15    HB   THR   2           HB       THR   2  -1.503   0.871   2.270
   16    HG1  THR   2           HG1      THR   2  -0.457  -0.641   3.338
   17   1HG2  THR   2          HG21      THR   2  -3.567  -1.205   3.132
   18   2HG2  THR   2          HG23      THR   2  -3.041   0.171   4.128
   19   3HG2  THR   2          HG22      THR   2  -3.994   0.454   2.674
   20    H    LEU   3           HN       LEU   3  -2.269  -1.185  -1.526
   21    HA   LEU   3           HA       LEU   3   0.693  -1.049  -1.752
   22   1HB   LEU   3           HB2      LEU   3  -1.450  -1.683  -3.844
   23   2HB   LEU   3           HB1      LEU   3   0.267  -1.792  -4.127
   24    HG   LEU   3           HG       LEU   3  -0.554  -4.035  -3.715
   25   1HD1  LEU   3          HD13      LEU   3   1.670  -3.516  -2.733
   26   2HD1  LEU   3          HD12      LEU   3   0.906  -3.060  -1.217
   27   3HD1  LEU   3          HD11      LEU   3   0.826  -4.717  -1.776
   28   1HD2  LEU   3          HD22      LEU   3  -2.623  -3.451  -2.441
   29   2HD2  LEU   3          HD21      LEU   3  -1.687  -4.718  -1.672
   30   3HD2  LEU   3          HD23      LEU   3  -1.647  -3.098  -1.019
   31    H    ASP   4           HN       ASP   4  -0.729   1.191  -1.073
   32    HA   ASP   4           HA       ASP   4  -0.097   3.148  -3.171
   33   1HB   ASP   4           HB2      ASP   4  -1.986   4.551  -2.251
   34   2HB   ASP   4           HB1      ASP   4  -2.566   3.061  -2.952
   35    H    ALA   5           HN       ALA   5  -0.337   2.314   0.167
   36    HA   ALA   5           HA       ALA   5   1.407   4.577   1.000
   37   1HB   ALA   5           HB1      ALA   5  -0.174   2.590   2.681
   38   2HB   ALA   5           HB3      ALA   5   0.759   3.912   3.317
   39   3HB   ALA   5           HB2      ALA   5  -0.688   4.242   2.356
   40    H    ASP   6           HN       ASP   6   0.851   1.274   1.454
   41    HA   ASP   6           HA       ASP   6   2.544  -0.482   0.985
   42   1HB   ASP   6           HB2      ASP   6   4.584   1.025   1.189
   43   2HB   ASP   6           HB1      ASP   6   4.242   1.220   2.905
   44    H    PHE   7           HN       PHE   7   1.636   1.399   3.630
   45    HA   PHE   7           HA       PHE   7   1.080  -0.952   5.309
   46   1HB   PHE   7           HB2      PHE   7   1.458   0.410   7.284
   47   2HB   PHE   7           HB1      PHE   7   2.869   0.435   6.248
   48    HD1  PHE   7           HD1      PHE   7   2.711   2.472   4.388
   49    HD2  PHE   7           HD2      PHE   7   0.874   2.415   8.209
   50    HE1  PHE   7           HE1      PHE   7   2.669   4.930   4.391
   51    HE2  PHE   7           HE2      PHE   7   0.815   4.879   8.225
   52    HZ   PHE   7           HZ       PHE   7   1.714   6.140   6.312
   
  Start of MODEL   18
    1   1H    ACE   0           HA1      ACE   0  -3.556  -5.788  -2.358
    2   2H    ACE   0           HA2      ACE   0  -5.152  -5.509  -3.082
    3   3H    ACE   0           HA3      ACE   0  -4.832  -6.983  -2.148
    4    H    PHE   1           HN       PHE   1  -3.259  -4.429  -0.794
    5    HA   PHE   1           HA       PHE   1  -5.453  -3.824   1.043
    6   1HB   PHE   1           HB2      PHE   1  -3.682  -3.835   2.884
    7   2HB   PHE   1           HB1      PHE   1  -4.040  -5.407   2.214
    8    HD1  PHE   1           HD1      PHE   1  -2.462  -5.873  -0.036
    9    HD2  PHE   1           HD2      PHE   1  -1.431  -3.463   3.297
   10    HE1  PHE   1           HE1      PHE   1  -0.096  -6.221  -0.535
   11    HE2  PHE   1           HE2      PHE   1   0.950  -3.796   2.807
   12    HZ   PHE   1           HZ       PHE   1   1.631  -5.174   0.887
   13    H    THR   2           HN       THR   2  -2.266  -2.633   1.382
   14    HA   THR   2           HA       THR   2  -3.084   0.045   0.456
   15    HB   THR   2           HB       THR   2  -1.477   0.846   2.202
   16    HG1  THR   2           HG1      THR   2  -0.315  -0.609   3.203
   17   1HG2  THR   2          HG23      THR   2  -3.406  -1.343   3.101
   18   2HG2  THR   2          HG22      THR   2  -2.877   0.013   4.125
   19   3HG2  THR   2          HG21      THR   2  -3.918   0.313   2.730
   20    H    LEU   3           HN       LEU   3  -2.275  -1.151  -1.612
   21    HA   LEU   3           HA       LEU   3   0.688  -0.930  -1.917
   22   1HB   LEU   3           HB2      LEU   3  -1.483  -1.628  -3.963
   23   2HB   LEU   3           HB1      LEU   3   0.229  -1.694  -4.276
   24    HG   LEU   3           HG       LEU   3  -0.502  -3.956  -3.869
   25   1HD1  LEU   3          HD13      LEU   3   1.693  -3.370  -2.862
   26   2HD1  LEU   3          HD12      LEU   3   0.900  -2.951  -1.349
   27   3HD1  LEU   3          HD11      LEU   3   0.882  -4.606  -1.922
   28   1HD2  LEU   3          HD23      LEU   3  -2.604  -3.446  -2.622
   29   2HD2  LEU   3          HD22      LEU   3  -1.642  -4.690  -1.847
   30   3HD2  LEU   3          HD21      LEU   3  -1.661  -3.074  -1.183
   31    H    ASP   4           HN       ASP   4  -0.576   1.185  -1.115
   32    HA   ASP   4           HA       ASP   4  -0.251   3.273  -3.138
   33   1HB   ASP   4           HB2      ASP   4  -2.137   4.433  -1.627
   34   2HB   ASP   4           HB1      ASP   4  -2.627   3.296  -2.867
   35    H    ALA   5           HN       ALA   5  -0.366   2.319   0.180
   36    HA   ALA   5           HA       ALA   5   1.535   4.473   0.983
   37   1HB   ALA   5           HB3      ALA   5  -0.213   2.647   2.662
   38   2HB   ALA   5           HB2      ALA   5   0.782   3.904   3.350
   39   3HB   ALA   5           HB1      ALA   5  -0.584   4.324   2.320
   40    H    ASP   6           HN       ASP   6   0.783   1.211   1.570
   41    HA   ASP   6           HA       ASP   6   2.349  -0.693   1.149
   42   1HB   ASP   6           HB2      ASP   6   4.447   0.685   1.044
   43   2HB   ASP   6           HB1      ASP   6   4.282   1.068   2.741
   44    H    PHE   7           HN       PHE   7   1.768   1.421   3.662
   45    HA   PHE   7           HA       PHE   7   1.125  -0.689   5.606
   46   1HB   PHE   7           HB2      PHE   7   1.651   1.392   7.217
   47   2HB   PHE   7           HB1      PHE   7   2.927   0.364   6.581
   48    HD1  PHE   7           HD1      PHE   7   1.122   3.604   5.946
   49    HD2  PHE   7           HD2      PHE   7   4.435   1.134   4.994
   50    HE1  PHE   7           HE1      PHE   7   2.163   5.480   4.764
   51    HE2  PHE   7           HE2      PHE   7   5.504   3.016   3.809
   52    HZ   PHE   7           HZ       PHE   7   4.360   5.192   3.684
   
  Start of MODEL   19
    1   1H    ACE   0           HA1      ACE   0  -5.598  -4.567  -4.153
    2   2H    ACE   0           HA2      ACE   0  -5.673  -6.284  -3.722
    3   3H    ACE   0           HA3      ACE   0  -4.119  -5.438  -3.719
    4    H    PHE   1           HN       PHE   1  -3.480  -4.337  -1.998
    5    HA   PHE   1           HA       PHE   1  -5.348  -4.125   0.258
    6   1HB   PHE   1           HB2      PHE   1  -3.435  -4.768   1.731
    7   2HB   PHE   1           HB1      PHE   1  -4.008  -6.043   0.662
    8    HD1  PHE   1           HD1      PHE   1  -2.698  -5.933  -1.740
    9    HD2  PHE   1           HD2      PHE   1  -1.134  -4.751   2.009
   10    HE1  PHE   1           HE1      PHE   1  -0.461  -6.324  -2.585
   11    HE2  PHE   1           HE2      PHE   1   1.148  -5.139   1.188
   12    HZ   PHE   1           HZ       PHE   1   1.506  -5.933  -1.116
   13    H    THR   2           HN       THR   2  -2.041  -3.274   0.293
   14    HA   THR   2           HA       THR   2  -2.756  -0.425   0.557
   15    HB   THR   2           HB       THR   2  -0.588  -0.365   1.885
   16    HG1  THR   2           HG1      THR   2   0.563  -2.152   1.492
   17   1HG2  THR   2          HG21      THR   2  -2.623  -2.570   2.542
   18   2HG2  THR   2          HG23      THR   2  -1.623  -1.737   3.763
   19   3HG2  THR   2          HG22      THR   2  -2.885  -0.853   2.897
   20    H    LEU   3           HN       LEU   3  -2.741  -1.000  -1.842
   21    HA   LEU   3           HA       LEU   3  -0.056  -0.798  -3.082
   22   1HB   LEU   3           HB2      LEU   3  -2.705  -0.503  -4.538
   23   2HB   LEU   3           HB1      LEU   3  -1.194  -1.137  -5.153
   24    HG   LEU   3           HG       LEU   3  -3.173  -2.454  -3.265
   25   1HD1  LEU   3          HD13      LEU   3  -1.939  -3.349  -5.873
   26   2HD1  LEU   3          HD12      LEU   3  -3.042  -4.305  -4.913
   27   3HD1  LEU   3          HD11      LEU   3  -3.591  -2.796  -5.617
   28   1HD2  LEU   3          HD22      LEU   3  -0.314  -3.418  -3.699
   29   2HD2  LEU   3          HD21      LEU   3  -1.010  -2.884  -2.178
   30   3HD2  LEU   3          HD23      LEU   3  -1.611  -4.334  -2.961
   31    H    ASP   4           HN       ASP   4  -0.799   1.118  -1.297
   32    HA   ASP   4           HA       ASP   4  -0.708   3.613  -2.852
   33   1HB   ASP   4           HB2      ASP   4  -2.172   4.719  -1.186
   34   2HB   ASP   4           HB1      ASP   4  -3.026   3.326  -1.817
   35    H    ALA   5           HN       ALA   5  -0.326   2.135   0.277
   36    HA   ALA   5           HA       ALA   5   2.246   3.625   0.626
   37   1HB   ALA   5           HB2      ALA   5   0.184   3.082   2.787
   38   2HB   ALA   5           HB1      ALA   5   1.768   3.782   3.051
   39   3HB   ALA   5           HB3      ALA   5   0.568   4.644   2.088
   40    H    ASP   6           HN       ASP   6   0.649   1.328   2.537
   41    HA   ASP   6           HA       ASP   6   1.175  -1.076   2.742
   42   1HB   ASP   6           HB2      ASP   6   3.364  -0.895   1.387
   43   2HB   ASP   6           HB1      ASP   6   4.094  -0.144   2.804
   44    H    PHE   7           HN       PHE   7   2.294   1.810   4.003
   45    HA   PHE   7           HA       PHE   7   2.142   0.850   6.781
   46   1HB   PHE   7           HB2      PHE   7   3.832   2.514   7.395
   47   2HB   PHE   7           HB1      PHE   7   4.462   1.516   6.094
   48    HD1  PHE   7           HD1      PHE   7   3.852   2.427   3.658
   49    HD2  PHE   7           HD2      PHE   7   4.013   4.815   7.152
   50    HE1  PHE   7           HE1      PHE   7   4.148   4.417   2.260
   51    HE2  PHE   7           HE2      PHE   7   4.329   6.833   5.769
   52    HZ   PHE   7           HZ       PHE   7   4.400   6.636   3.313
   
  Start of MODEL   20
    1   1H    ACE   0           HA1      ACE   0  -4.197  -5.263  -2.812
    2   2H    ACE   0           HA2      ACE   0  -5.661  -4.506  -3.470
    3   3H    ACE   0           HA3      ACE   0  -5.728  -6.126  -2.749
    4    H    PHE   1           HN       PHE   1  -3.619  -4.189  -1.122
    5    HA   PHE   1           HA       PHE   1  -5.635  -3.394   0.857
    6   1HB   PHE   1           HB2      PHE   1  -3.917  -3.994   2.629
    7   2HB   PHE   1           HB1      PHE   1  -4.593  -5.353   1.765
    8    HD1  PHE   1           HD1      PHE   1  -3.140  -5.853  -0.555
    9    HD2  PHE   1           HD2      PHE   1  -1.642  -4.147   3.030
   10    HE1  PHE   1           HE1      PHE   1  -0.897  -6.610  -1.149
   11    HE2  PHE   1           HE2      PHE   1   0.620  -4.895   2.445
   12    HZ   PHE   1           HZ       PHE   1   1.005  -6.131   0.351
   13    H    THR   2           HN       THR   2  -2.227  -2.930   1.016
   14    HA   THR   2           HA       THR   2  -2.575   0.008   0.803
   15    HB   THR   2           HB       THR   2  -0.665   0.089   2.481
   16    HG1  THR   2           HG1      THR   2   0.352  -1.751   2.692
   17   1HG2  THR   2          HG21      THR   2  -2.911  -1.886   3.127
   18   2HG2  THR   2          HG23      THR   2  -2.032  -0.919   4.330
   19   3HG2  THR   2          HG22      THR   2  -3.112  -0.129   3.181
   20    H    LEU   3           HN       LEU   3  -2.196  -1.173  -1.570
   21    HA   LEU   3           HA       LEU   3   0.742  -1.045  -2.177
   22   1HB   LEU   3           HB2      LEU   3  -1.597  -1.557  -4.088
   23   2HB   LEU   3           HB1      LEU   3   0.092  -1.737  -4.473
   24    HG   LEU   3           HG       LEU   3  -0.716  -3.946  -4.165
   25   1HD1  LEU   3          HD11      LEU   3   1.460  -3.584  -3.056
   26   2HD1  LEU   3          HD13      LEU   3   0.650  -3.185  -1.549
   27   3HD1  LEU   3          HD12      LEU   3   0.531  -4.804  -2.207
   28   1HD2  LEU   3          HD22      LEU   3  -2.834  -3.391  -3.017
   29   2HD2  LEU   3          HD21      LEU   3  -2.003  -4.723  -2.242
   30   3HD2  LEU   3          HD23      LEU   3  -1.968  -3.136  -1.510
   31    H    ASP   4           HN       ASP   4  -0.636   1.049  -1.164
   32    HA   ASP   4           HA       ASP   4  -0.416   3.196  -3.144
   33   1HB   ASP   4           HB2      ASP   4  -2.357   4.245  -1.682
   34   2HB   ASP   4           HB1      ASP   4  -2.797   3.001  -2.838
   35    H    ALA   5           HN       ALA   5  -0.459   2.196   0.152
   36    HA   ALA   5           HA       ALA   5   1.323   4.438   0.973
   37   1HB   ALA   5           HB1      ALA   5  -0.327   2.539   2.649
   38   2HB   ALA   5           HB3      ALA   5   0.687   3.796   3.303
   39   3HB   ALA   5           HB2      ALA   5  -0.734   4.217   2.336
   40    H    ASP   6           HN       ASP   6   0.776   1.151   1.612
   41    HA   ASP   6           HA       ASP   6   2.471  -0.633   1.256
   42   1HB   ASP   6           HB2      ASP   6   4.479   0.942   1.216
   43   2HB   ASP   6           HB1      ASP   6   4.239   1.247   2.930
   44    H    PHE   7           HN       PHE   7   1.700   1.492   3.762
   45    HA   PHE   7           HA       PHE   7   1.170  -0.693   5.666
   46   1HB   PHE   7           HB2      PHE   7   1.748   0.794   7.491
   47   2HB   PHE   7           HB1      PHE   7   3.069   0.755   6.337
   48    HD1  PHE   7           HD1      PHE   7   2.774   2.634   4.364
   49    HD2  PHE   7           HD2      PHE   7   1.131   2.857   8.265
   50    HE1  PHE   7           HE1      PHE   7   2.658   5.079   4.160
   51    HE2  PHE   7           HE2      PHE   7   1.001   5.313   8.077
   52    HZ   PHE   7           HZ       PHE   7   1.767   6.427   6.019
   
  Start of MODEL   21
    1   1H    ACE   0           HA1      ACE   0  -4.539  -5.639  -3.088
    2   2H    ACE   0           HA2      ACE   0  -4.328  -7.075  -2.075
    3   3H    ACE   0           HA3      ACE   0  -3.060  -5.843  -2.134
    4    H    PHE   1           HN       PHE   1  -3.024  -4.468  -0.613
    5    HA   PHE   1           HA       PHE   1  -5.450  -3.829   0.908
    6   1HB   PHE   1           HB2      PHE   1  -3.983  -3.767   2.956
    7   2HB   PHE   1           HB1      PHE   1  -4.161  -5.365   2.255
    8    HD1  PHE   1           HD1      PHE   1  -2.244  -5.733   0.279
    9    HD2  PHE   1           HD2      PHE   1  -1.847  -3.342   3.751
   10    HE1  PHE   1           HE1      PHE   1   0.165  -5.977   0.136
   11    HE2  PHE   1           HE2      PHE   1   0.594  -3.579   3.637
   12    HZ   PHE   1           HZ       PHE   1   1.621  -4.895   1.832
   13    H    THR   2           HN       THR   2  -2.284  -2.594   1.446
   14    HA   THR   2           HA       THR   2  -3.146   0.061   0.492
   15    HB   THR   2           HB       THR   2  -1.559   0.897   2.263
   16    HG1  THR   2           HG1      THR   2  -0.381  -0.546   3.263
   17   1HG2  THR   2          HG21      THR   2  -3.508  -1.299   3.114
   18   2HG2  THR   2          HG23      THR   2  -2.986   0.051   4.156
   19   3HG2  THR   2          HG22      THR   2  -3.988   0.366   2.737
   20    H    LEU   3           HN       LEU   3  -2.359  -1.143  -1.501
   21    HA   LEU   3           HA       LEU   3   0.575  -1.033  -1.908
   22   1HB   LEU   3           HB2      LEU   3  -1.784  -1.675  -3.730
   23   2HB   LEU   3           HB1      LEU   3  -0.134  -1.656  -4.306
   24    HG   LEU   3           HG       LEU   3   0.522  -3.517  -2.949
   25   1HD1  LEU   3          HD11      LEU   3  -2.131  -3.244  -1.479
   26   2HD1  LEU   3          HD13      LEU   3  -0.972  -4.554  -1.252
   27   3HD1  LEU   3          HD12      LEU   3  -0.555  -2.916  -0.789
   28   1HD2  LEU   3          HD22      LEU   3  -0.892  -4.160  -4.891
   29   2HD2  LEU   3          HD21      LEU   3  -1.129  -5.280  -3.560
   30   3HD2  LEU   3          HD23      LEU   3  -2.332  -4.044  -3.892
   31    H    ASP   4           HN       ASP   4  -0.684   1.224  -1.083
   32    HA   ASP   4           HA       ASP   4  -0.142   3.227  -3.170
   33   1HB   ASP   4           HB2      ASP   4  -1.984   4.621  -2.275
   34   2HB   ASP   4           HB1      ASP   4  -2.659   3.050  -2.662
   35    H    ALA   5           HN       ALA   5  -0.441   2.414   0.178
   36    HA   ALA   5           HA       ALA   5   1.503   4.510   1.001
   37   1HB   ALA   5           HB1      ALA   5  -0.237   2.641   2.639
   38   2HB   ALA   5           HB3      ALA   5   0.743   3.889   3.357
   39   3HB   ALA   5           HB2      ALA   5  -0.617   4.322   2.323
   40    H    ASP   6           HN       ASP   6   0.787   1.234   1.522
   41    HA   ASP   6           HA       ASP   6   2.371  -0.645   1.083
   42   1HB   ASP   6           HB2      ASP   6   4.466   0.728   1.035
   43   2HB   ASP   6           HB1      ASP   6   4.270   1.090   2.737
   44    H    PHE   7           HN       PHE   7   1.640   1.397   3.613
   45    HA   PHE   7           HA       PHE   7   1.052  -0.788   5.488
   46   1HB   PHE   7           HB2      PHE   7   1.517   1.249   7.176
   47   2HB   PHE   7           HB1      PHE   7   2.814   0.242   6.545
   48    HD1  PHE   7           HD1      PHE   7   1.017   3.497   5.955
   49    HD2  PHE   7           HD2      PHE   7   4.361   1.062   5.020
   50    HE1  PHE   7           HE1      PHE   7   2.086   5.409   4.856
   51    HE2  PHE   7           HE2      PHE   7   5.456   2.979   3.918
   52    HZ   PHE   7           HZ       PHE   7   4.310   5.156   3.826
   
  Start of MODEL   22
    1   1H    ACE   0           HA1      ACE   0  -4.358  -5.624  -3.056
    2   2H    ACE   0           HA2      ACE   0  -4.243  -7.049  -2.013
    3   3H    ACE   0           HA3      ACE   0  -2.946  -5.847  -2.009
    4    H    PHE   1           HN       PHE   1  -2.974  -4.443  -0.525
    5    HA   PHE   1           HA       PHE   1  -5.467  -3.747   0.860
    6   1HB   PHE   1           HB2      PHE   1  -4.109  -3.649   2.974
    7   2HB   PHE   1           HB1      PHE   1  -4.257  -5.259   2.295
    8    HD1  PHE   1           HD1      PHE   1  -2.243  -5.678   0.431
    9    HD2  PHE   1           HD2      PHE   1  -2.016  -3.207   3.866
   10    HE1  PHE   1           HE1      PHE   1   0.168  -5.933   0.419
   11    HE2  PHE   1           HE2      PHE   1   0.427  -3.454   3.882
   12    HZ   PHE   1           HZ       PHE   1   1.541  -4.814   2.162
   13    H    THR   2           HN       THR   2  -2.287  -2.545   1.428
   14    HA   THR   2           HA       THR   2  -3.104   0.136   0.487
   15    HB   THR   2           HB       THR   2  -1.554   0.946   2.283
   16    HG1  THR   2           HG1      THR   2  -0.402  -0.502   3.313
   17   1HG2  THR   2          HG21      THR   2  -3.504  -1.259   3.113
   18   2HG2  THR   2          HG23      THR   2  -2.997   0.089   4.161
   19   3HG2  THR   2          HG22      THR   2  -3.991   0.403   2.736
   20    H    LEU   3           HN       LEU   3  -2.302  -1.155  -1.482
   21    HA   LEU   3           HA       LEU   3   0.645  -1.035  -1.852
   22   1HB   LEU   3           HB2      LEU   3  -1.679  -1.797  -3.677
   23   2HB   LEU   3           HB1      LEU   3  -0.022  -1.773  -4.233
   24    HG   LEU   3           HG       LEU   3   0.641  -3.576  -2.798
   25   1HD1  LEU   3          HD11      LEU   3  -2.035  -3.274  -1.379
   26   2HD1  LEU   3          HD13      LEU   3  -0.876  -4.570  -1.085
   27   3HD1  LEU   3          HD12      LEU   3  -0.468  -2.915  -0.680
   28   1HD2  LEU   3          HD23      LEU   3  -0.733  -4.309  -4.737
   29   2HD2  LEU   3          HD22      LEU   3  -0.977  -5.382  -3.371
   30   3HD2  LEU   3          HD21      LEU   3  -2.191  -4.175  -3.766
   31    H    ASP   4           HN       ASP   4  -0.620   1.170  -1.105
   32    HA   ASP   4           HA       ASP   4  -0.201   3.197  -3.169
   33   1HB   ASP   4           HB2      ASP   4  -2.100   4.434  -1.752
   34   2HB   ASP   4           HB1      ASP   4  -2.586   3.251  -2.949
   35    H    ALA   5           HN       ALA   5  -0.394   2.329   0.175
   36    HA   ALA   5           HA       ALA   5   1.469   4.520   0.967
   37   1HB   ALA   5           HB2      ALA   5  -0.155   2.613   2.678
   38   2HB   ALA   5           HB1      ALA   5   0.848   3.890   3.306
   39   3HB   ALA   5           HB3      ALA   5  -0.597   4.285   2.366
   40    H    ASP   6           HN       ASP   6   0.831   1.246   1.550
   41    HA   ASP   6           HA       ASP   6   2.502  -0.554   1.078
   42   1HB   ASP   6           HB2      ASP   6   4.571   0.903   1.251
   43   2HB   ASP   6           HB1      ASP   6   4.223   1.173   2.955
   44    H    PHE   7           HN       PHE   7   1.627   1.380   3.700
   45    HA   PHE   7           HA       PHE   7   0.967  -0.952   5.372
   46   1HB   PHE   7           HB2      PHE   7   1.545   0.307   7.357
   47   2HB   PHE   7           HB1      PHE   7   2.904   0.340   6.247
   48    HD1  PHE   7           HD1      PHE   7   2.712   2.431   4.462
   49    HD2  PHE   7           HD2      PHE   7   1.001   2.296   8.340
   50    HE1  PHE   7           HE1      PHE   7   2.680   4.887   4.522
   51    HE2  PHE   7           HE2      PHE   7   0.956   4.759   8.414
   52    HZ   PHE   7           HZ       PHE   7   1.796   6.059   6.499
   
  Start of MODEL   23
    1   1H    ACE   0           HA1      ACE   0  -5.080  -5.583  -2.978
    2   2H    ACE   0           HA2      ACE   0  -4.789  -7.033  -2.006
    3   3H    ACE   0           HA3      ACE   0  -3.509  -5.829  -2.202
    4    H    PHE   1           HN       PHE   1  -3.272  -4.441  -0.656
    5    HA   PHE   1           HA       PHE   1  -5.530  -3.788   1.083
    6   1HB   PHE   1           HB2      PHE   1  -3.837  -3.774   2.995
    7   2HB   PHE   1           HB1      PHE   1  -4.165  -5.360   2.336
    8    HD1  PHE   1           HD1      PHE   1  -2.489  -5.841   0.150
    9    HD2  PHE   1           HD2      PHE   1  -1.611  -3.409   3.509
   10    HE1  PHE   1           HE1      PHE   1  -0.105  -6.181  -0.249
   11    HE2  PHE   1           HE2      PHE   1   0.787  -3.733   3.124
   12    HZ   PHE   1           HZ       PHE   1   1.558  -5.119   1.243
   13    H    THR   2           HN       THR   2  -2.353  -2.600   1.525
   14    HA   THR   2           HA       THR   2  -3.132   0.042   0.492
   15    HB   THR   2           HB       THR   2  -1.529   0.870   2.283
   16    HG1  THR   2           HG1      THR   2  -0.460  -0.631   3.343
   17   1HG2  THR   2          HG22      THR   2  -3.567  -1.234   3.138
   18   2HG2  THR   2          HG21      THR   2  -3.057   0.148   4.138
   19   3HG2  THR   2          HG23      THR   2  -4.013   0.422   2.683
   20    H    LEU   3           HN       LEU   3  -2.270  -1.187  -1.522
   21    HA   LEU   3           HA       LEU   3   0.691  -0.993  -1.748
   22   1HB   LEU   3           HB2      LEU   3  -1.436  -1.678  -3.840
   23   2HB   LEU   3           HB1      LEU   3   0.284  -1.753  -4.119
   24    HG   LEU   3           HG       LEU   3  -0.481  -4.010  -3.703
   25   1HD1  LEU   3          HD11      LEU   3   1.717  -3.434  -2.695
   26   2HD1  LEU   3          HD13      LEU   3   0.924  -2.993  -1.190
   27   3HD1  LEU   3          HD12      LEU   3   0.892  -4.654  -1.745
   28   1HD2  LEU   3          HD22      LEU   3  -2.579  -3.472  -2.460
   29   2HD2  LEU   3          HD21      LEU   3  -1.624  -4.714  -1.673
   30   3HD2  LEU   3          HD23      LEU   3  -1.631  -3.092  -1.026
   31    H    ASP   4           HN       ASP   4  -0.646   1.227  -1.040
   32    HA   ASP   4           HA       ASP   4  -0.117   3.186  -3.174
   33   1HB   ASP   4           HB2      ASP   4  -2.001   4.559  -2.326
   34   2HB   ASP   4           HB1      ASP   4  -2.636   2.965  -2.684
   35    H    ALA   5           HN       ALA   5  -0.449   2.440   0.183
   36    HA   ALA   5           HA       ALA   5   1.422   4.589   1.014
   37   1HB   ALA   5           HB3      ALA   5  -0.189   2.617   2.683
   38   2HB   ALA   5           HB2      ALA   5   0.785   3.903   3.329
   39   3HB   ALA   5           HB1      ALA   5  -0.658   4.287   2.385
   40    H    ASP   6           HN       ASP   6   0.824   1.292   1.461
   41    HA   ASP   6           HA       ASP   6   2.486  -0.488   0.974
   42   1HB   ASP   6           HB2      ASP   6   4.549   0.992   1.154
   43   2HB   ASP   6           HB1      ASP   6   4.232   1.189   2.874
   44    H    PHE   7           HN       PHE   7   1.620   1.406   3.625
   45    HA   PHE   7           HA       PHE   7   1.066  -0.940   5.311
   46   1HB   PHE   7           HB2      PHE   7   1.478   0.425   7.276
   47   2HB   PHE   7           HB1      PHE   7   2.874   0.441   6.219
   48    HD1  PHE   7           HD2      PHE   7   2.750   2.462   4.380
   49    HD2  PHE   7           HD1      PHE   7   0.852   2.436   8.170
   50    HE1  PHE   7           HE2      PHE   7   2.719   4.924   4.369
   51    HE2  PHE   7           HE1      PHE   7   0.802   4.901   8.172
   52    HZ   PHE   7           HZ       PHE   7   1.736   6.147   6.266
   
  Start of MODEL   24
    1   1H    ACE   0           HA1      ACE   0  -4.159  -5.298  -2.793
    2   2H    ACE   0           HA2      ACE   0  -5.638  -4.571  -3.451
    3   3H    ACE   0           HA3      ACE   0  -5.674  -6.188  -2.717
    4    H    PHE   1           HN       PHE   1  -3.592  -4.207  -1.109
    5    HA   PHE   1           HA       PHE   1  -5.615  -3.423   0.867
    6   1HB   PHE   1           HB1      PHE   1  -3.894  -3.999   2.643
    7   2HB   PHE   1           HB2      PHE   1  -4.554  -5.368   1.785
    8    HD1  PHE   1           HD1      PHE   1  -3.092  -5.860  -0.535
    9    HD2  PHE   1           HD2      PHE   1  -1.618  -4.130   3.050
   10    HE1  PHE   1           HE1      PHE   1  -0.841  -6.596  -1.123
   11    HE2  PHE   1           HE2      PHE   1   0.653  -4.858   2.470
   12    HZ   PHE   1           HZ       PHE   1   1.054  -6.094   0.379
   13    H    THR   2           HN       THR   2  -2.211  -2.926   1.024
   14    HA   THR   2           HA       THR   2  -2.587   0.007   0.800
   15    HB   THR   2           HB       THR   2  -0.669   0.107   2.469
   16    HG1  THR   2           HG1      THR   2   0.363  -1.728   2.668
   17   1HG2  THR   2          HG23      THR   2  -2.906  -1.874   3.126
   18   2HG2  THR   2          HG22      THR   2  -2.031  -0.900   4.326
   19   3HG2  THR   2          HG21      THR   2  -3.112  -0.116   3.174
   20    H    LEU   3           HN       LEU   3  -2.206  -1.174  -1.570
   21    HA   LEU   3           HA       LEU   3   0.728  -1.029  -2.188
   22   1HB   LEU   3           HB2      LEU   3  -1.623  -1.556  -4.081
   23   2HB   LEU   3           HB1      LEU   3   0.063  -1.717  -4.487
   24    HG   LEU   3           HG       LEU   3  -0.721  -3.936  -4.173
   25   1HD1  LEU   3          HD11      LEU   3   1.467  -3.554  -3.094
   26   2HD1  LEU   3          HD13      LEU   3   0.675  -3.164  -1.574
   27   3HD1  LEU   3          HD12      LEU   3   0.562  -4.783  -2.232
   28   1HD2  LEU   3          HD22      LEU   3  -2.827  -3.405  -2.992
   29   2HD2  LEU   3          HD21      LEU   3  -1.970  -4.728  -2.230
   30   3HD2  LEU   3          HD23      LEU   3  -1.941  -3.142  -1.498
   31    H    ASP   4           HN       ASP   4  -0.617   1.060  -1.162
   32    HA   ASP   4           HA       ASP   4  -0.422   3.210  -3.142
   33   1HB   ASP   4           HB2      ASP   4  -2.344   4.262  -1.654
   34   2HB   ASP   4           HB1      ASP   4  -2.800   3.027  -2.814
   35    H    ALA   5           HN       ALA   5  -0.440   2.206   0.154
   36    HA   ALA   5           HA       ALA   5   1.365   4.439   0.959
   37   1HB   ALA   5           HB2      ALA   5  -0.294   2.558   2.654
   38   2HB   ALA   5           HB1      ALA   5   0.743   3.803   3.296
   39   3HB   ALA   5           HB3      ALA   5  -0.681   4.241   2.341
   40    H    ASP   6           HN       ASP   6   0.784   1.169   1.648
   41    HA   ASP   6           HA       ASP   6   2.473  -0.630   1.275
   42   1HB   ASP   6           HB2      ASP   6   4.516   0.873   1.272
   43   2HB   ASP   6           HB1      ASP   6   4.222   1.248   2.967
   44    H    PHE   7           HN       PHE   7   1.667   1.488   3.776
   45    HA   PHE   7           HA       PHE   7   1.123  -0.704   5.667
   46   1HB   PHE   7           HB2      PHE   7   1.716   0.766   7.494
   47   2HB   PHE   7           HB1      PHE   7   3.032   0.737   6.334
   48    HD1  PHE   7           HD2      PHE   7   2.802   2.621   4.406
   49    HD2  PHE   7           HD1      PHE   7   1.001   2.813   8.238
   50    HE1  PHE   7           HE2      PHE   7   2.678   5.071   4.211
   51    HE2  PHE   7           HE1      PHE   7   0.856   5.269   8.057
   52    HZ   PHE   7           HZ       PHE   7   1.697   6.401   6.037
   
  Start of MODEL   25
    1   1H    ACE   0           HA1      ACE   0  -2.916  -7.666  -0.322
    2   2H    ACE   0           HA2      ACE   0  -2.299  -6.164  -1.009
    3   3H    ACE   0           HA3      ACE   0  -3.873  -6.832  -1.548
    4    H    PHE   1           HN       PHE   1  -2.839  -4.375  -0.246
    5    HA   PHE   1           HA       PHE   1  -5.024  -3.945   1.570
    6   1HB   PHE   1           HB2      PHE   1  -3.501  -3.071   3.395
    7   2HB   PHE   1           HB1      PHE   1  -3.431  -4.800   3.171
    8    HD1  PHE   1           HD2      PHE   1  -1.436  -4.352   0.528
    9    HD2  PHE   1           HD1      PHE   1  -1.424  -3.182   4.628
   10    HE1  PHE   1           HE2      PHE   1   0.911  -4.231   0.445
   11    HE2  PHE   1           HE1      PHE   1   1.014  -3.033   4.534
   12    HZ   PHE   1           HZ       PHE   1   2.204  -3.561   2.429
   13    H    THR   2           HN       THR   2  -2.126  -2.117   1.529
   14    HA   THR   2           HA       THR   2  -3.430   0.051  -0.008
   15    HB   THR   2           HB       THR   2  -2.172   1.605   1.478
   16    HG1  THR   2           HG1      THR   2  -1.281  -0.262   3.229
   17   1HG2  THR   2          HG22      THR   2  -3.332  -0.744   3.069
   18   2HG2  THR   2          HG21      THR   2  -3.168   0.917   3.669
   19   3HG2  THR   2          HG23      THR   2  -4.332   0.544   2.393
   20    H    LEU   3           HN       LEU   3  -2.526  -0.717  -1.988
   21    HA   LEU   3           HA       LEU   3   0.459  -0.805  -2.123
   22   1HB   LEU   3           HB2      LEU   3  -1.643  -1.335  -4.280
   23   2HB   LEU   3           HB1      LEU   3   0.067  -1.664  -4.413
   24    HG   LEU   3           HG       LEU   3  -0.862  -3.790  -3.899
   25   1HD1  LEU   3          HD11      LEU   3   1.086  -3.343  -2.426
   26   2HD1  LEU   3          HD13      LEU   3   0.036  -2.708  -1.175
   27   3HD1  LEU   3          HD12      LEU   3  -0.061  -4.393  -1.624
   28   1HD2  LEU   3          HD21      LEU   3  -3.148  -3.069  -3.269
   29   2HD2  LEU   3          HD23      LEU   3  -2.517  -4.263  -2.158
   30   3HD2  LEU   3          HD22      LEU   3  -2.587  -2.587  -1.676
   31    H    ASP   4           HN       ASP   4  -0.551   1.373  -1.321
   32    HA   ASP   4           HA       ASP   4   0.014   3.448  -3.310
   33   1HB   ASP   4           HB2      ASP   4  -1.761   4.847  -2.071
   34   2HB   ASP   4           HB1      ASP   4  -2.434   3.510  -2.981
   35    H    ALA   5           HN       ALA   5  -0.296   2.484   0.002
   36    HA   ALA   5           HA       ALA   5   1.929   4.318   0.815
   37   1HB   ALA   5           HB3      ALA   5  -0.283   4.580   2.073
   38   2HB   ALA   5           HB2      ALA   5  -0.083   2.927   2.665
   39   3HB   ALA   5           HB1      ALA   5   1.074   4.167   3.083
   40    H    ASP   6           HN       ASP   6   0.506   1.302   1.535
   41    HA   ASP   6           HA       ASP   6   1.347  -0.925   1.504
   42   1HB   ASP   6           HB2      ASP   6   3.565   0.097   0.405
   43   2HB   ASP   6           HB1      ASP   6   4.176   0.108   2.053
   44    H    PHE   7           HN       PHE   7   0.406   0.880   3.474
   45    HA   PHE   7           HA       PHE   7   1.696   0.000   5.969
   46   1HB   PHE   7           HB2      PHE   7  -0.389   2.157   5.664
   47   2HB   PHE   7           HB1      PHE   7   0.636   1.861   7.056
   48    HD1  PHE   7           HD2      PHE   7   3.112   1.290   4.960
   49    HD2  PHE   7           HD1      PHE   7   0.425   4.494   5.703
   50    HE1  PHE   7           HE2      PHE   7   4.731   2.843   4.043
   51    HE2  PHE   7           HE1      PHE   7   2.039   6.051   4.777
   52    HZ   PHE   7           HZ       PHE   7   4.226   5.257   3.954
   
  Start of MODEL   26
    1   1H    ACE   0           HA1      ACE   0  -4.827  -6.981  -2.060
    2   2H    ACE   0           HA2      ACE   0  -3.527  -5.807  -2.265
    3   3H    ACE   0           HA3      ACE   0  -5.113  -5.525  -3.017
    4    H    PHE   1           HN       PHE   1  -3.249  -4.424  -0.712
    5    HA   PHE   1           HA       PHE   1  -5.472  -3.781   1.078
    6   1HB   PHE   1           HB2      PHE   1  -3.731  -3.769   2.950
    7   2HB   PHE   1           HB1      PHE   1  -4.092  -5.350   2.300
    8    HD1  PHE   1           HD2      PHE   1  -2.476  -5.854   0.076
    9    HD2  PHE   1           HD1      PHE   1  -1.485  -3.422   3.406
   10    HE1  PHE   1           HE2      PHE   1  -0.104  -6.227  -0.374
   11    HE2  PHE   1           HE1      PHE   1   0.900  -3.783   2.966
   12    HZ   PHE   1           HZ       PHE   1   1.605  -5.183   1.073
   13    H    THR   2           HN       THR   2  -2.277  -2.606   1.438
   14    HA   THR   2           HA       THR   2  -3.074   0.069   0.483
   15    HB   THR   2           HB       THR   2  -1.475   0.874   2.239
   16    HG1  THR   2           HG1      THR   2  -0.349  -0.589   3.274
   17   1HG2  THR   2          HG22      THR   2  -3.439  -1.287   3.130
   18   2HG2  THR   2          HG21      THR   2  -2.913   0.072   4.148
   19   3HG2  THR   2          HG23      THR   2  -3.927   0.372   2.736
   20    H    LEU   3           HN       LEU   3  -2.249  -1.171  -1.562
   21    HA   LEU   3           HA       LEU   3   0.717  -0.947  -1.846
   22   1HB   LEU   3           HB2      LEU   3  -1.435  -1.684  -3.900
   23   2HB   LEU   3           HB1      LEU   3   0.283  -1.752  -4.194
   24    HG   LEU   3           HG       LEU   3  -0.453  -4.008  -3.758
   25   1HD1  LEU   3          HD13      LEU   3   1.732  -3.411  -2.736
   26   2HD1  LEU   3          HD12      LEU   3   0.923  -2.968  -1.238
   27   3HD1  LEU   3          HD11      LEU   3   0.907  -4.631  -1.786
   28   1HD2  LEU   3          HD21      LEU   3  -2.566  -3.480  -2.544
   29   2HD2  LEU   3          HD23      LEU   3  -1.612  -4.710  -1.738
   30   3HD2  LEU   3          HD22      LEU   3  -1.641  -3.083  -1.101
   31    H    ASP   4           HN       ASP   4  -0.569   1.184  -1.094
   32    HA   ASP   4           HA       ASP   4  -0.235   3.233  -3.155
   33   1HB   ASP   4           HB2      ASP   4  -2.129   4.417  -1.670
   34   2HB   ASP   4           HB1      ASP   4  -2.613   3.259  -2.894
   35    H    ALA   5           HN       ALA   5  -0.362   2.341   0.180
   36    HA   ALA   5           HA       ALA   5   1.512   4.527   0.958
   37   1HB   ALA   5           HB2      ALA   5  -0.138   2.652   2.679
   38   2HB   ALA   5           HB1      ALA   5   0.891   3.909   3.301
   39   3HB   ALA   5           HB3      ALA   5  -0.551   4.331   2.367
   40    H    ASP   6           HN       ASP   6   0.824   1.263   1.538
   41    HA   ASP   6           HA       ASP   6   2.455  -0.567   1.075
   42   1HB   ASP   6           HB2      ASP   6   4.549   0.860   1.219
   43   2HB   ASP   6           HB1      ASP   6   4.229   1.132   2.927
   44    H    PHE   7           HN       PHE   7   1.643   1.404   3.691
   45    HA   PHE   7           HA       PHE   7   0.974  -0.902   5.397
   46   1HB   PHE   7           HB2      PHE   7   1.585   0.387   7.349
   47   2HB   PHE   7           HB1      PHE   7   2.926   0.398   6.217
   48    HD1  PHE   7           HD2      PHE   7   2.784   2.450   4.430
   49    HD2  PHE   7           HD1      PHE   7   0.974   2.393   8.265
   50    HE1  PHE   7           HE2      PHE   7   2.761   4.909   4.444
   51    HE2  PHE   7           HE1      PHE   7   0.933   4.859   8.292
   52    HZ   PHE   7           HZ       PHE   7   1.829   6.119   6.376
   
  No H/Q in entry =          52
   
  No H/Q in entry =          52