*HEADER    IMMUNE SYSTEM                           15-OCT-99   1D6X              
*TITLE     THE STRUCTURE OF THE ANTIMICROBIAL PEPTIDE TRITRPTICIN                
*TITLE    2 BOUND TO MICELLES-A DISTINCT MEMBRANE-BOUND PEPTIDE FOLD             
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: PORCINE ANTIMICROBIAL PEPTIDE;                             
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 FRAGMENT: SYNTHETIC CATHELICIDIN FRAGMENT;                           
*COMPND   5 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 OTHER_DETAILS: SYNTHETIC PEPTIDE, SEQUENCE FROM A FRAGMENT           
*SOURCE   4 OF A PORCINE NEUTROPHIL CATHELICIDIN                                 
*KEYWDS    TYPE IV TURN-TYPE III TURN                                            
*EXPDTA    NMR, 19 STRUCTURES                                                    
*AUTHOR    D.J.SCHIBLI, P.M.HWANG, H.J.VOGEL                                     
*REVDAT   1   03-JAN-00 1D6X    0                                                

!Intra-residue constraints
!Aug 14 99
assign (resid    1 and    name HA   )(resid    1 and    name HG#  ) 1.8 0.6 2.1
assign (resid    1 and    name HA   )(resid    1 and    name HB#  ) 1.8 0.0 1.5
assign (resid    2 and    name HN   )(resid    2 and    name HA  ) 1.8 0.0 3.2
assign (resid    2 and    name HN   )(resid    2 and    name HD#  ) 1.8 1.0 4.2
assign (resid    2 and    name HA   )(resid    2 and    name HG#  ) 1.8 0.6 2.1
assign (resid    4 and    name HN  )(resid    4 and    name HB1  ) 1.8 0.0 1.5
assign (resid    4 and    name HN  )(resid    4 and    name HB2  ) 1.8 0.0 1.5
assign (resid    4 and    name HA   )(resid    4 and    name HB1  ) 1.8 0.0 3.2
assign (resid    4 and    name HA  )(resid    4 and    name HB2  ) 1.8 0.0 3.2
assign (resid    6 and    name HE1  )(resid    6 and    name HN  ) 1.8 0.0 3.2
assign (resid    6 and    name HN   )(resid    6 and    name HD1   ) 1.8 0.0 1.5
assign (resid    6 and    name HN   )(resid    6 and    name HB2  ) 1.8 0.0 3.2
assign (resid    6 and    name HN   )(resid    6 and    name HB1  ) 1.8 0.0 3.2 
assign (resid    6 and    name HD1   )(resid    6 and    name HB1  ) 1.8 0.0 3.2
assign (resid    6 and    name HD1  )(resid    6 and    name HB2  ) 1.8 0.0 3.2
assign (resid    6 and    name HA  )(resid    6 and    name HB1  ) 1.8 0.0 1.5
assign (resid    6 and    name HA   )(resid    6 and    name HB2   ) 1.8 0.0 1.5 
assign (resid    7 and    name HD1  )(resid    7 and    name HN   ) 1.8 0.0 3.2  
assign (resid    7 and    name HD1  )(resid    7 and    name HA  ) 1.8 0.0 3.2
assign (resid    7 and    name HN  )(resid    7 and    name HA  ) 1.8 0.0 3.2
assign (resid    7 and    name HN  )(resid    7 and    name HB1   ) 1.8 0.0 3.2  
assign (resid    7 and    name HD1  )(resid    7 and    name HB1  ) 1.8 0.0 3.2
assign (resid    7 and    name HN  )(resid    7 and    name HB2  ) 1.8 0.0 3.2
assign (resid    7 and    name HD1  )(resid    7 and    name HB2  ) 1.8 0.0 3.2 !was med but removed stereo so can'tell
assign (resid    8 and    name HD1  )(resid    8 and    name HB1  ) 1.8 0.0 3.2
assign (resid    8 and    name HD1  )(resid    8 and    name HB2   ) 1.8 0.0 3.2
assign (resid    8 and    name HN   )(resid    8 and    name HB1  ) 1.8 0.0 3.2
assign (resid    8 and    name HN   )(resid    8 and    name HB2  ) 1.8 0.0 3.2 
assign (resid    8 and    name HE3   )(resid    8 and    name HB1  ) 1.8 0.0 3.2
assign (resid    8 and    name HE3  )(resid    8 and    name HB2  ) 1.8 0.0 3.2
assign (resid    8 and    name HN  )(resid    8 and    name HE3  ) 1.8 0.0 3.2
assign (resid    8 and    name HN   )(resid    8 and    name HD1   ) 1.8 0.0 3.2 
assign (resid    8 and    name HA   )(resid    8 and    name HB#  ) 1.8 1.0 4.2
assign (resid    10 and    name HN  )(resid    10 and    name HB2  ) 1.8 0.0 1.5
assign (resid    10 and    name HN   )(resid    10 and    name HB1   ) 1.8 0.0 3.2
assign (resid    10 and    name HD#   )(resid    10 and    name HB1  ) 1.8 2.4 3.9
assign (resid    10 and    name HE#   )(resid    10 and    name HB2  ) 1.8 2.4 5.6 
assign (resid    10 and    name HE#   )(resid    10 and    name HB1  ) 1.8 2.4 5.6
assign (resid    10 and    name HD#  )(resid    10 and    name HA  ) 1.8 2.0 5.2
assign (resid    11 and    name HN   )(resid    11 and    name HD#   ) 1.8 2.4 5.6 
assign (resid    11 and    name HA   )(resid    11 and    name HD#  ) 1.8 1.7 3.2
assign (resid    11 and    name HD#  )(resid    11 and    name HG  ) 1.8 2.4 3.4
assign (resid    13 and    name HN   )(resid    13 and    name HA   ) 1.8 0.0 1.0
assign (resid    13 and    name HN   )(resid    13 and    name HB#  ) 1.8 1.0 3.2
assign (resid    13 and    name HA   )(resid    13 and    name HB#  ) 1.8 1.0 2.0 
assign (resid    13 and    name HA   )(resid    13 and    name HG#  ) 1.8 0.6 1.6
assign (resid    13 and    name HD#  )(resid    13 and    name HB#  ) 1.8 3.4 4.9

!Sequential Constraints
!Aug 16 99
assign (resid    1 and    name HA   )(resid    2 and    name HN   ) 1.8 0.0 1.0
assign (resid    1 and    name HB   )(resid    2 and    name HN   ) 1.8 0.0 3.2
assign (resid    1 and    name HG#  )(resid    2 and    name HN   ) 1.8 3.4 6.6
assign (resid    1 and    name HA   )(resid    2 and    name HB#  ) 1.8 1.0 4.2
assign (resid    2 and    name HN   )(resid    3 and    name HN   ) 1.8 0.0 3.2
assign (resid    2 and    name HA   )(resid    3 and    name HN   ) 1.8 0.0 3.2
assign (resid    2 and    name HA   )(resid    3 and    name HB#  ) 1.8 1.0 2.5
assign (resid    3 and    name HN   )(resid    4 and    name HD#  ) 1.8 2.4 5.6
assign (resid    3 and    name HA   )(resid    4 and    name HD#  ) 1.8 2.4 3.9
assign (resid    4 and    name HD#  )(resid    5 and    name HG1  ) 1.8 2.4 5.6
assign (resid    4 and    name HD#  )(resid    5 and    name HD1  ) 1.8 2.4 5.6
assign (resid    4 and    name HA   )(resid    5 and    name HD2  ) 1.8 0.0 3.2
assign (resid    4 and    name HB1  )(resid    5 and    name HD1  ) 1.8 0.0 3.2
assign (resid    4 and    name HB2  )(resid    5 and    name HD1  ) 1.8 0.0 3.2
assign (resid    4 and    name HB#  )(resid    5 and    name HD2  ) 1.8 1.0 4.2
assign (resid    4 and    name HD#  )(resid    5 and    name HD2  ) 1.8 2.4 5.6
assign (resid    5 and    name HA   )(resid    6 and    name HN   ) 1.8 0.0 1.5
assign (resid    5 and    name HB1  )(resid    6 and    name HN   ) 1.8 0.0 3.2
assign (resid    6 and    name HE1  )(resid    7 and    name HE1  ) 1.8 0.0 3.2
assign (resid    6 and    name HE1  )(resid    7 and    name HD1  ) 1.8 0.0 3.2
assign (resid    6 and    name HN   )(resid    7 and    name HN   ) 1.8 0.0 3.2
assign (resid    6 and    name HD1  )(resid    7 and    name HB#  ) 1.8 1.0 4.2
assign (resid    6 and    name HD1  )(resid    7 and    name HD1  ) 1.8 0.0 3.2
assign (resid    6 and    name HA   )(resid    7 and    name HN   ) 1.8 0.0 3.2
assign (resid    6 and    name HB1  )(resid    7 and    name HN   ) 1.8 0.0 3.2
assign (resid    6 and    name HB2  )(resid    7 and    name HN   ) 1.8 0.0 3.2
assign (resid    6 and    name HD1  )(resid    7 and    name HN   ) 1.8 0.0 3.2
assign (resid    7 and    name HA   )(resid    8 and    name HE3  ) 1.8 0.0 3.2
assign (resid    7 and    name HN   )(resid    8 and    name HN   ) 1.8 0.0 3.2
assign (resid    7 and    name HD1  )(resid    8 and    name HN   ) 1.8 0.0 3.2
assign (resid    7 and    name HN   )(resid    8 and    name HB1  ) 1.8 0.0 3.2
assign (resid    8 and    name HD1  )(resid    9 and    name HD2  ) 1.8 0.0 3.2
assign (resid    8 and    name HN   )(resid    9 and    name HD2  ) 1.8 0.0 3.2
assign (resid    8 and    name HE3  )(resid    9 and    name HD2  ) 1.8 0.0 3.2
assign (resid    8 and    name HE3  )(resid    9 and    name HD1  ) 1.8 0.0 3.2
assign (resid    8 and    name HN   )(resid    9 and    name HD1  ) 1.8 0.0 3.2
assign (resid    8 and    name HD1  )(resid    9 and    name HD1  ) 1.8 0.0 3.2
assign (resid    8 and    name HD1  )(resid    9 and    name HA   ) 1.8 0.0 3.2
assign (resid    8 and    name HN   )(resid    9 and    name HA   ) 1.8 0.0 3.2
assign (resid    8 and    name HB1  )(resid    9 and    name HD1  ) 1.8 0.0 3.2
assign (resid    8 and    name HB2  )(resid    9 and    name HD1  ) 1.8 0.0 3.2
assign (resid    9 and    name HG2  )(resid    10 and   name HE1  ) 1.8 2.4 5.6
assign (resid    9 and    name HA   )(resid    10 and   name HN   ) 1.8 0.0 3.2
assign (resid    10 and   name HA   )(resid    11 and   name HN   ) 1.8 0.0 3.2
assign (resid    10 and   name HB1  )(resid    11 and   name HN   ) 1.8 0.0 3.2
assign (resid    10 and   name HB2  )(resid    11 and   name HN   ) 1.8 0.0 3.2
assign (resid    10 and   name HD#  )(resid    11 and   name HD#  ) 1.8 5.8 9.0 
assign (resid    10 and   name HE#  )(resid    11 and   name HD#  ) 1.8 5.8 9.0
assign (resid    10 and   name HB1  )(resid    11 and   name HD#  ) 1.8 3.4 6.6

!Aug 21/99
assign (resid    7 and   name HA  )(resid    8 and   name HN  ) 1.8 0.0 3.2

!Aug 23/99
assign (resid    3 and    name HN   )(resid    4 and   name HN   ) 1.8 0.0 3.2
assign (resid    4 and   name HN   )(resid    5 and   name HN   ) 1.8 0.0 3.2
assign (resid    5 and    name HA  )(resid    6 and    name HD1  ) 1.8 0.0 3.2
assign (resid    8 and    name HE3  )(resid    9 and   name HA  ) 1.8 0.0 3.2
assign (resid    9 and   name HD1  )(resid    10 and   name HN  ) 1.8 0.0 3.2
assign (resid    9 and   name HD2  )(resid    10 and   name HN  ) 1.8 0.0 3.2
assign (resid    10 and   name HB2  )(resid    11 and   name HD#  ) 1.8 3.4 6.6

!Aug 25 99
assign (resid    1 and   name HG#  )(resid    2 and   name HA  ) 1.8 3.4 6.6
assign (resid    1 and   name HG#  )(resid    2 and   name HD#  ) 1.8 4.4 7.6
assign (resid    4 and    name HA   )(resid    5 and   name HG1   ) 1.8 0.0 3.2
assign (resid    4 and    name HA  )(resid    5 and    name HD1  ) 1.8 0.0 3.2
assign (resid    4 and    name HA  )(resid    5 and   name HG1  ) 1.8 0.0 3.2
assign (resid    4 and   name HA  )(resid    5 and   name HG2  ) 1.8 0.0 3.2
assign (resid    4 and   name HA  )(resid    5 and   name HB1  ) 1.8 0.0 3.2
assign (resid    5 and   name HB2  )(resid    6 and   name HD1  ) 1.8 0.0 3.2
assign (resid    12 and   name HG#  )(resid    13 and   name HD#  ) 1.8 2.0 5.2

!Aug 27 99
assign (resid    9 and   name HB1  )(resid    10 and   name HD#  ) 1.8 2.4 6.6

!Short-range constraints
!Aug 16 99
assign (resid    1 and    name HG#  )(resid    4 and    name HD#   ) 1.8 5.4 8.6 
assign (resid    1 and    name HG#  )(resid    4 and    name HN   ) 1.8 3.4 6.6
assign (resid    1 and    name HG#  )(resid    3 and    name HN    ) 1.8 3.4 6.6
assign (resid    4 and    name HD#  )(resid    6 and    name HD1   ) 1.8 2.4 5.6
assign (resid    4 and    name HB1  )(resid    8 and    name HD1   ) 1.8 1.0 4.2
assign (resid    4 and    name HB2  )(resid    8 and    name HD1   ) 1.8 1.0 4.2
assign (resid    4 and    name HD#  )(resid    8 and    name HB#   ) 1.8 3.4 6.6
assign (resid    4 and    name HD#  )(resid    8 and    name HN    ) 1.8 2.4 5.6
assign (resid    4 and    name HD#  )(resid    8 and    name HE3   ) 1.8 2.4 5.6
assign (resid    5 and    name HA   )(resid    7 and    name HE1   ) 1.8 0.0 3.2
assign (resid    5 and    name HB2  )(resid    7 and    name HE1   ) 1.8 0.0 3.2
assign (resid    5 and    name HG1  )(resid    7 and    name HE1   ) 1.8 0.0 3.2
assign (resid    5 and    name HB1  )(resid    7 and    name HE1   ) 1.8 0.0 3.2
assign (resid    5 and    name HB1  )(resid    7 and    name HZ2   ) 1.8 0.0 3.2
assign (resid    5 and    name HB1  )(resid    8 and    name HE3   ) 1.8 0.0 3.2
assign (resid    5 and    name HB1  )(resid    8 and    name HN    ) 1.8 0.0 3.2
assign (resid    5 and    name HG2  )(resid    7 and    name HZ2   ) 1.8 0.0 3.2
assign (resid    5 and    name HG2  )(resid    8 and    name HE3   ) 1.8 0.0 3.2
assign (resid    5 and    name HG2  )(resid    8 and    name HN    ) 1.8 0.0 3.2
assign (resid    5 and    name HG1  )(resid    7 and    name HZ2   ) 1.8 0.0 3.2
assign (resid    5 and    name HB2  )(resid    7 and    name HZ2   ) 1.8 0.0 3.2
assign (resid    5 and    name HA   )(resid    7 and    name HN    ) 1.8 0.0 3.2
assign (resid    5 and    name HB2  )(resid    7 and    name HD1   ) 1.8 0.0 3.2
assign (resid    5 and    name HB2  )(resid    7 and    name HN    ) 1.8 0.0 3.2
assign (resid    5 and    name HB1  )(resid    7 and    name HD1   ) 1.8 0.0 3.2
assign (resid    5 and    name HB1  )(resid    7 and    name HN    ) 1.8 0.0 3.2
assign (resid    5 and    name HG2  )(resid    8 and    name HB#   ) 1.8 1.0 4.2
assign (resid    7 and    name HB#  )(resid    10 and   name HD#   ) 1.8 3.4 6.6
assign (resid    7 and    name HD1  )(resid    11 and   name HD#   ) 1.8 3.4 6.6
assign (resid    7 and    name HB#  )(resid    11 and   name HD#   ) 1.8 4.4 7.6
assign (resid    8 and    name HD1  )(resid    11 and   name HD#   ) 1.8 0.0 3.2
assign (resid    8 and    name HE3  )(resid    11 and   name HD#   ) 1.8 3.4 6.6
assign (resid    8 and    name HZ2  )(resid    11 and   name HD#   ) 1.8 3.4 6.6
assign (resid    8 and    name HD1  )(resid    11 and   name HG    ) 1.8 0.0 3.2

!Aug 21/99
assign (resid    6 and    name HN  )(resid    8 and   name HN   ) 1.8 0.0 3.2
assign (resid    7 and    name HA  )(resid    10 and   name HG    ) 1.8 0.0 3.2

!Aug 23/99
assign (resid    5 and    name HA  )(resid    8 and   name HN   ) 1.8 0.0 3.2
assign (resid    5 and    name HG2  )(resid    7 and   name HE1   ) 1.8 0.0 3.2
assign (resid    7 and    name HA  )(resid    10 and   name HD#   ) 1.8 2.4 5.6
assign (resid    7 and    name HA  )(resid    10 and   name HE#   ) 1.8 2.4 5.6
assign (resid    8 and    name HE1  )(resid    11 and   name HD#   ) 1.8 3.4 6.6
assign (resid    9 and    name HA  )(resid    11 and   name HN   ) 1.8 0.0 3.2
assign (resid    9 and    name HD2  )(resid    11 and   name HN    ) 1.8 0.0 3.2

!Aug 24 99
assign (resid    5 and    name HB1  )(resid    6 and   name HD1   ) 1.8 0.0 3.2

!Aug 25 99
assign (resid    8 and    name HB#  )(resid    10 and   name HD#    ) 1.8 3.4 6.6
assign (resid    8 and    name HZ3  )(resid    11 and   name HD#   ) 1.8 3.4 6.6

!Aug 27 99
assign (resid    5 and    name HB1  )(resid    8 and   name HB#   ) 1.8 1.0 4.2
assign (resid    5 and    name HB2  )(resid    8 and   name HN   ) 1.8 0.0 3.2
assign (resid    6 and    name HA  )(resid    9 and   name HD1    ) 1.8 0.0 3.2
assign (resid    4 and    name HD#  )(resid    6 and   name HA    ) 1.8 2.4 6.6
assign (resid    4 and    name HN  )(resid    8 and   name HB#    ) 1.8 1.0 4.2

  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1   1H    VAL   1           HT1      VAL   1  17.147   1.998  -7.844
    2   2H    VAL   1           HT2      VAL   1  15.784   1.412  -6.982
    3   3H    VAL   1           HT3      VAL   1  16.269   0.654  -8.443
    4    HA   VAL   1           HA       VAL   1  16.934  -0.683  -6.658
    5    HB   VAL   1           HB       VAL   1  19.380   0.807  -7.607
    6   1HG1  VAL   1          HG11      VAL   1  20.590  -0.987  -6.975
    7   2HG1  VAL   1          HG12      VAL   1  19.324  -2.132  -7.421
    8   3HG1  VAL   1          HG13      VAL   1  19.229  -1.265  -5.887
    9   1HG2  VAL   1          HG21      VAL   1  19.180  -1.129  -9.416
   10   2HG2  VAL   1          HG22      VAL   1  18.440   0.453  -9.650
   11   3HG2  VAL   1          HG23      VAL   1  17.462  -0.903  -9.090
   12    H    ARG   2           HN       ARG   2  17.450  -0.890  -4.557
   13    HA   ARG   2           HA       ARG   2  18.696   1.368  -3.172
   14   1HB   ARG   2           HB2      ARG   2  15.990   0.941  -3.010
   15   2HB   ARG   2           HB1      ARG   2  16.582   0.056  -1.612
   16   1HG   ARG   2           HG2      ARG   2  17.446   1.967  -0.611
   17   2HG   ARG   2           HG1      ARG   2  17.457   2.871  -2.126
   18   1HD   ARG   2           HD2      ARG   2  14.956   2.757  -2.109
   19   2HD   ARG   2           HD1      ARG   2  15.058   2.062  -0.492
   20    HE   ARG   2           HE       ARG   2  16.489   4.342  -0.265
   21   1HH1  ARG   2          HH11      ARG   2  13.289   3.654  -1.476
   22   2HH1  ARG   2          HH12      ARG   2  12.653   5.203  -1.035
   23   1HH2  ARG   2          HH21      ARG   2  15.655   6.380   0.316
   24   2HH2  ARG   2          HH22      ARG   2  13.996   6.751  -0.018
   25    H    ARG   3           HN       ARG   3  20.099   0.828  -1.607
   26    HA   ARG   3           HA       ARG   3  20.107  -1.586  -0.175
   27   1HB   ARG   3           HB2      ARG   3  20.683  -2.484  -2.416
   28   2HB   ARG   3           HB1      ARG   3  22.113  -1.463  -2.426
   29   1HG   ARG   3           HG2      ARG   3  21.877  -3.168  -0.059
   30   2HG   ARG   3           HG1      ARG   3  22.037  -4.048  -1.580
   31   1HD   ARG   3           HD2      ARG   3  23.873  -1.809  -0.752
   32   2HD   ARG   3           HD1      ARG   3  24.194  -3.505  -0.406
   33    HE   ARG   3           HE       ARG   3  24.518  -3.895  -2.702
   34   1HH1  ARG   3          HH11      ARG   3  23.847  -0.530  -2.023
   35   2HH1  ARG   3          HH12      ARG   3  24.453   0.021  -3.547
   36   1HH2  ARG   3          HH21      ARG   3  25.311  -3.160  -4.702
   37   2HH2  ARG   3          HH22      ARG   3  25.281  -1.467  -5.066
   38    H    PHE   4           HN       PHE   4  22.024   1.036  -1.520
   39    HA   PHE   4           HA       PHE   4  24.267   1.194  -0.162
   40   1HB   PHE   4           HB2      PHE   4  24.121   3.557  -0.348
   41   2HB   PHE   4           HB1      PHE   4  23.263   2.880  -1.714
   42    HD1  PHE   4           HD1      PHE   4  20.714   2.651  -1.485
   43    HD2  PHE   4           HD2      PHE   4  23.093   5.130   1.020
   44    HE1  PHE   4           HE1      PHE   4  18.717   3.965  -0.897
   45    HE2  PHE   4           HE2      PHE   4  21.103   6.452   1.613
   46    HZ   PHE   4           HZ       PHE   4  18.911   5.868   0.655
   47    HA   PRO   5           HA       PRO   5  22.657   0.848   4.078
   48   1HB   PRO   5           HB2      PRO   5  25.018  -0.003   5.135
   49   2HB   PRO   5           HB1      PRO   5  23.880  -1.075   4.325
   50   1HG   PRO   5           HG2      PRO   5  26.351   0.205   3.247
   51   2HG   PRO   5           HG1      PRO   5  25.791  -1.467   3.070
   52   1HD   PRO   5           HD2      PRO   5  25.443   0.368   1.124
   53   2HD   PRO   5           HD1      PRO   5  24.260  -0.917   1.428
   54    H    TRP   6           HN       TRP   6  24.807   1.392   5.993
   55    HA   TRP   6           HA       TRP   6  25.239   4.252   5.472
   56   1HB   TRP   6           HB2      TRP   6  25.233   4.342   8.101
   57   2HB   TRP   6           HB1      TRP   6  23.714   4.377   7.216
   58    HD1  TRP   6           HD1      TRP   6  23.061   1.417   6.731
   59    HE1  TRP   6           HE1      TRP   6  22.628  -0.212   8.680
   60    HE3  TRP   6           HE3      TRP   6  25.440   3.968  10.470
   61    HZ2  TRP   6           HZ2      TRP   6  23.216  -0.389  11.435
   62    HZ3  TRP   6           HZ3      TRP   6  25.458   3.001  12.732
   63    HH2  TRP   6           HH2      TRP   6  24.367   0.868  13.203
   64    H    TRP   7           HN       TRP   7  26.727   1.585   5.234
   65    HA   TRP   7           HA       TRP   7  29.227   2.526   6.429
   66   1HB   TRP   7           HB2      TRP   7  29.785   0.237   7.071
   67   2HB   TRP   7           HB1      TRP   7  28.276   0.733   7.830
   68    HD1  TRP   7           HD1      TRP   7  26.072  -0.547   7.146
   69    HE1  TRP   7           HE1      TRP   7  25.644  -2.719   5.835
   70    HE3  TRP   7           HE3      TRP   7  30.708  -1.178   5.079
   71    HZ2  TRP   7           HZ2      TRP   7  27.077  -4.467   4.149
   72    HZ3  TRP   7           HZ3      TRP   7  31.095  -3.129   3.630
   73    HH2  TRP   7           HH2      TRP   7  29.317  -4.739   3.176
   74    H    TRP   8           HN       TRP   8  27.625   1.887   3.638
   75    HA   TRP   8           HA       TRP   8  29.515   0.346   2.210
   76   1HB   TRP   8           HB2      TRP   8  27.996   0.431   0.531
   77   2HB   TRP   8           HB1      TRP   8  26.946   1.084   1.778
   78    HD1  TRP   8           HD1      TRP   8  28.914   2.141  -1.282
   79    HE1  TRP   8           HE1      TRP   8  28.090   4.460  -2.048
   80    HE3  TRP   8           HE3      TRP   8  25.990   3.203   2.670
   81    HZ2  TRP   8           HZ2      TRP   8  26.380   6.494  -1.041
   82    HZ3  TRP   8           HZ3      TRP   8  24.779   5.330   2.739
   83    HH2  TRP   8           HH2      TRP   8  24.973   6.959   0.924
   84    HA   PRO   9           HA       PRO   9  30.419   5.175   0.877
   85   1HB   PRO   9           HB2      PRO   9  31.682   5.778   3.421
   86   2HB   PRO   9           HB1      PRO   9  30.430   6.679   2.564
   87   1HG   PRO   9           HG2      PRO   9  30.162   4.668   4.704
   88   2HG   PRO   9           HG1      PRO   9  29.039   5.951   4.214
   89   1HD   PRO   9           HD2      PRO   9  28.498   3.401   3.683
   90   2HD   PRO   9           HD1      PRO   9  28.124   4.662   2.511
   91    H    PHE  10           HN       PHE  10  32.076   2.907   3.013
   92    HA   PHE  10           HA       PHE  10  34.701   3.602   2.060
   93   1HB   PHE  10           HB2      PHE  10  33.892   1.189   3.686
   94   2HB   PHE  10           HB1      PHE  10  35.507   1.871   3.528
   95    HD1  PHE  10           HD1      PHE  10  35.285   4.636   4.002
   96    HD2  PHE  10           HD2      PHE  10  33.071   1.479   5.801
   97    HE1  PHE  10           HE1      PHE  10  34.882   6.049   5.975
   98    HE2  PHE  10           HE2      PHE  10  32.662   2.887   7.777
   99    HZ   PHE  10           HZ       PHE  10  33.568   5.176   7.866
  100    H    LEU  11           HN       LEU  11  32.394   0.966   1.512
  101    HA   LEU  11           HA       LEU  11  34.189  -0.543  -0.132
  102   1HB   LEU  11           HB2      LEU  11  32.108  -1.779  -0.821
  103   2HB   LEU  11           HB1      LEU  11  32.450  -1.774   0.898
  104    HG   LEU  11           HG       LEU  11  30.801   0.105   1.117
  105   1HD1  LEU  11          HD11      LEU  11  30.618  -0.386  -1.777
  106   2HD1  LEU  11          HD12      LEU  11  30.331   1.086  -0.855
  107   3HD1  LEU  11          HD13      LEU  11  29.088  -0.160  -0.932
  108   1HD2  LEU  11          HD21      LEU  11  28.827  -1.588   0.466
  109   2HD2  LEU  11          HD22      LEU  11  29.815  -1.751   1.918
  110   3HD2  LEU  11          HD23      LEU  11  30.195  -2.701   0.483
  111    H    ARG  12           HN       ARG  12  34.206  -0.779  -2.376
  112    HA   ARG  12           HA       ARG  12  32.499   0.579  -4.147
  113   1HB   ARG  12           HB2      ARG  12  33.912   2.463  -3.009
  114   2HB   ARG  12           HB1      ARG  12  35.182   1.911  -4.092
  115   1HG   ARG  12           HG2      ARG  12  32.595   2.364  -5.389
  116   2HG   ARG  12           HG1      ARG  12  33.337   3.806  -4.694
  117   1HD   ARG  12           HD2      ARG  12  34.443   3.903  -6.647
  118   2HD   ARG  12           HD1      ARG  12  35.468   2.665  -5.923
  119    HE   ARG  12           HE       ARG  12  34.620   1.144  -7.407
  120   1HH1  ARG  12          HH11      ARG  12  32.551   3.955  -7.372
  121   2HH1  ARG  12          HH12      ARG  12  31.597   3.424  -8.716
  122   1HH2  ARG  12          HH21      ARG  12  33.366   0.445  -9.175
  123   2HH2  ARG  12          HH22      ARG  12  32.060   1.432  -9.741
  124    H    ARG  13           HN       ARG  13  36.042   0.178  -4.133
  125    HA   ARG  13           HA       ARG  13  35.897  -1.218  -6.648
  126   1HB   ARG  13           HB2      ARG  13  38.284  -0.485  -4.953
  127   2HB   ARG  13           HB1      ARG  13  38.355  -1.146  -6.580
  128   1HG   ARG  13           HG2      ARG  13  36.677   1.192  -6.503
  129   2HG   ARG  13           HG1      ARG  13  38.275   1.540  -5.842
  130   1HD   ARG  13           HD2      ARG  13  39.291   1.302  -7.837
  131   2HD   ARG  13           HD1      ARG  13  38.274  -0.060  -8.305
  132    HE   ARG  13           HE       ARG  13  36.855   2.421  -8.326
  133   1HH1  ARG  13          HH11      ARG  13  39.036   0.408 -10.162
  134   2HH1  ARG  13          HH12      ARG  13  38.551   1.061 -11.690
  135   1HH2  ARG  13          HH21      ARG  13  36.215   3.281 -10.336
  136   2HH2  ARG  13          HH22      ARG  13  36.950   2.692 -11.790
  Start of MODEL    2
    1   1H    VAL   1           HT1      VAL   1  17.010  -4.434  -7.162
    2   2H    VAL   1           HT2      VAL   1  17.541  -5.067  -5.657
    3   3H    VAL   1           HT3      VAL   1  18.674  -4.754  -6.907
    4    HA   VAL   1           HA       VAL   1  18.475  -2.498  -6.708
    5    HB   VAL   1           HB       VAL   1  16.029  -2.405  -6.559
    6   1HG1  VAL   1          HG11      VAL   1  16.531  -3.805  -4.032
    7   2HG1  VAL   1          HG12      VAL   1  15.112  -3.820  -5.080
    8   3HG1  VAL   1          HG13      VAL   1  15.344  -2.505  -3.929
    9   1HG2  VAL   1          HG21      VAL   1  16.977  -0.928  -4.146
   10   2HG2  VAL   1          HG22      VAL   1  15.933  -0.386  -5.460
   11   3HG2  VAL   1          HG23      VAL   1  17.670  -0.546  -5.722
   12    H    ARG   2           HN       ARG   2  19.435  -1.214  -5.062
   13    HA   ARG   2           HA       ARG   2  20.328  -2.772  -2.724
   14   1HB   ARG   2           HB2      ARG   2  21.946  -1.894  -4.688
   15   2HB   ARG   2           HB1      ARG   2  21.958  -0.474  -3.651
   16   1HG   ARG   2           HG2      ARG   2  22.898  -1.654  -1.856
   17   2HG   ARG   2           HG1      ARG   2  22.532  -3.219  -2.587
   18   1HD   ARG   2           HD2      ARG   2  24.869  -2.831  -2.853
   19   2HD   ARG   2           HD1      ARG   2  24.113  -2.633  -4.433
   20    HE   ARG   2           HE       ARG   2  24.345  -0.157  -3.036
   21   1HH1  ARG   2          HH11      ARG   2  26.116  -2.460  -4.969
   22   2HH1  ARG   2          HH12      ARG   2  27.251  -1.288  -5.549
   23   1HH2  ARG   2          HH21      ARG   2  25.837   1.386  -3.798
   24   2HH2  ARG   2          HH22      ARG   2  27.093   0.895  -4.885
   25    H    ARG   3           HN       ARG   3  21.167  -1.265  -0.938
   26    HA   ARG   3           HA       ARG   3  19.397   1.067  -0.669
   27   1HB   ARG   3           HB2      ARG   3  18.437  -0.800   0.586
   28   2HB   ARG   3           HB1      ARG   3  19.956  -1.024   1.441
   29   1HG   ARG   3           HG2      ARG   3  19.644   1.391   2.237
   30   2HG   ARG   3           HG1      ARG   3  17.976   1.209   1.691
   31   1HD   ARG   3           HD2      ARG   3  19.225  -0.816   3.510
   32   2HD   ARG   3           HD1      ARG   3  18.558   0.683   4.156
   33    HE   ARG   3           HE       ARG   3  16.749  -0.737   2.432
   34   1HH1  ARG   3          HH11      ARG   3  17.931  -0.425   5.700
   35   2HH1  ARG   3          HH12      ARG   3  16.503  -1.094   6.414
   36   1HH2  ARG   3          HH21      ARG   3  14.870  -1.617   3.368
   37   2HH2  ARG   3          HH22      ARG   3  14.765  -1.772   5.091
   38    H    PHE   4           HN       PHE   4  21.452   2.086  -1.394
   39    HA   PHE   4           HA       PHE   4  23.878   2.181  -0.398
   40   1HB   PHE   4           HB2      PHE   4  23.974   4.464  -1.033
   41   2HB   PHE   4           HB1      PHE   4  22.840   3.684  -2.111
   42    HD1  PHE   4           HD1      PHE   4  20.344   3.648  -0.789
   43    HD2  PHE   4           HD2      PHE   4  23.365   6.639  -0.605
   44    HE1  PHE   4           HE1      PHE   4  18.643   5.327  -0.217
   45    HE2  PHE   4           HE2      PHE   4  21.667   8.324  -0.033
   46    HZ   PHE   4           HZ       PHE   4  19.302   7.667   0.164
   47    HA   PRO   5           HA       PRO   5  22.876   2.975   3.986
   48   1HB   PRO   5           HB2      PRO   5  24.917   1.571   5.007
   49   2HB   PRO   5           HB1      PRO   5  23.454   0.801   4.409
   50   1HG   PRO   5           HG2      PRO   5  26.097   1.089   3.059
   51   2HG   PRO   5           HG1      PRO   5  25.044  -0.333   3.156
   52   1HD   PRO   5           HD2      PRO   5  25.125   1.318   0.986
   53   2HD   PRO   5           HD1      PRO   5  23.691   0.392   1.459
   54    H    TRP   6           HN       TRP   6  23.545   4.773   4.966
   55    HA   TRP   6           HA       TRP   6  25.261   6.633   4.160
   56   1HB   TRP   6           HB2      TRP   6  25.587   7.286   6.573
   57   2HB   TRP   6           HB1      TRP   6  23.915   7.057   6.073
   58    HD1  TRP   6           HD1      TRP   6  23.062   4.319   6.620
   59    HE1  TRP   6           HE1      TRP   6  23.336   3.100   8.870
   60    HE3  TRP   6           HE3      TRP   6  26.826   7.142   8.625
   61    HZ2  TRP   6           HZ2      TRP   6  24.935   3.305  11.188
   62    HZ3  TRP   6           HZ3      TRP   6  27.670   6.564  10.863
   63    HH2  TRP   6           HH2      TRP   6  26.743   4.686  12.116
   64    H    TRP   7           HN       TRP   7  26.300   3.637   5.684
   65    HA   TRP   7           HA       TRP   7  29.046   4.622   5.785
   66   1HB   TRP   7           HB2      TRP   7  29.530   2.569   7.064
   67   2HB   TRP   7           HB1      TRP   7  28.239   3.517   7.793
   68    HD1  TRP   7           HD1      TRP   7  25.759   2.491   7.705
   69    HE1  TRP   7           HE1      TRP   7  24.920   0.081   7.372
   70    HE3  TRP   7           HE3      TRP   7  30.032   0.392   5.841
   71    HZ2  TRP   7           HZ2      TRP   7  25.934  -2.384   6.442
   72    HZ3  TRP   7           HZ3      TRP   7  30.013  -1.998   5.255
   73    HH2  TRP   7           HH2      TRP   7  28.006  -3.356   5.550
   74    H    TRP   8           HN       TRP   8  27.393   3.571   3.342
   75    HA   TRP   8           HA       TRP   8  28.898   1.333   2.423
   76   1HB   TRP   8           HB2      TRP   8  27.297   1.192   0.831
   77   2HB   TRP   8           HB1      TRP   8  26.464   2.401   1.794
   78    HD1  TRP   8           HD1      TRP   8  28.603   2.124  -1.363
   79    HE1  TRP   8           HE1      TRP   8  28.164   4.198  -2.828
   80    HE3  TRP   8           HE3      TRP   8  25.785   4.712   1.894
   81    HZ2  TRP   8           HZ2      TRP   8  26.766   6.661  -2.579
   82    HZ3  TRP   8           HZ3      TRP   8  24.919   6.918   1.259
   83    HH2  TRP   8           HH2      TRP   8  25.404   7.885  -0.935
   84    HA   PRO   9           HA       PRO   9  30.478   5.278  -0.304
   85   1HB   PRO   9           HB2      PRO   9  31.867   6.625   1.827
   86   2HB   PRO   9           HB1      PRO   9  30.629   7.265   0.745
   87   1HG   PRO   9           HG2      PRO   9  30.359   6.139   3.466
   88   2HG   PRO   9           HG1      PRO   9  29.339   7.324   2.627
   89   1HD   PRO   9           HD2      PRO   9  28.500   4.837   3.003
   90   2HD   PRO   9           HD1      PRO   9  28.157   5.677   1.493
   91    H    PHE  10           HN       PHE  10  31.941   3.874   2.608
   92    HA   PHE  10           HA       PHE  10  34.576   3.791   1.436
   93   1HB   PHE  10           HB2      PHE  10  33.735   2.383   3.959
   94   2HB   PHE  10           HB1      PHE  10  35.331   2.982   3.521
   95    HD1  PHE  10           HD1      PHE  10  32.189   3.742   5.087
   96    HD2  PHE  10           HD2      PHE  10  35.726   5.454   3.455
   97    HE1  PHE  10           HE1      PHE  10  31.722   5.840   6.286
   98    HE2  PHE  10           HE2      PHE  10  35.266   7.554   4.651
   99    HZ   PHE  10           HZ       PHE  10  33.262   7.749   6.069
  100    H    LEU  11           HN       LEU  11  31.988   1.999   0.726
  101    HA   LEU  11           HA       LEU  11  32.647  -0.667   1.037
  102   1HB   LEU  11           HB2      LEU  11  30.991   0.886  -0.841
  103   2HB   LEU  11           HB1      LEU  11  31.507  -0.678  -1.436
  104    HG   LEU  11           HG       LEU  11  30.232  -1.842   0.085
  105   1HD1  LEU  11          HD11      LEU  11  30.629   0.520   1.865
  106   2HD1  LEU  11          HD12      LEU  11  30.926  -1.189   2.181
  107   3HD1  LEU  11          HD13      LEU  11  29.275  -0.571   2.155
  108   1HD2  LEU  11          HD21      LEU  11  28.747  -0.588  -1.367
  109   2HD2  LEU  11          HD22      LEU  11  28.764   0.765  -0.240
  110   3HD2  LEU  11          HD23      LEU  11  28.029  -0.763   0.235
  111    H    ARG  12           HN       ARG  12  33.065  -2.064  -1.115
  112    HA   ARG  12           HA       ARG  12  35.332  -0.958  -2.593
  113   1HB   ARG  12           HB2      ARG  12  35.653  -2.714  -0.412
  114   2HB   ARG  12           HB1      ARG  12  35.924  -3.682  -1.855
  115   1HG   ARG  12           HG2      ARG  12  37.277  -1.035  -1.508
  116   2HG   ARG  12           HG1      ARG  12  37.923  -2.496  -0.758
  117   1HD   ARG  12           HD2      ARG  12  37.406  -3.296  -3.341
  118   2HD   ARG  12           HD1      ARG  12  37.974  -1.639  -3.543
  119    HE   ARG  12           HE       ARG  12  40.071  -2.312  -2.910
  120   1HH1  ARG  12          HH11      ARG  12  37.779  -4.816  -2.101
  121   2HH1  ARG  12          HH12      ARG  12  39.000  -5.971  -1.681
  122   1HH2  ARG  12          HH21      ARG  12  41.678  -3.829  -2.358
  123   2HH2  ARG  12          HH22      ARG  12  41.212  -5.411  -1.826
  124    H    ARG  13           HN       ARG  13  35.272  -1.497  -4.681
  125    HA   ARG  13           HA       ARG  13  33.124  -2.895  -5.801
  126   1HB   ARG  13           HB2      ARG  13  35.827  -2.362  -7.046
  127   2HB   ARG  13           HB1      ARG  13  34.349  -2.760  -7.912
  128   1HG   ARG  13           HG2      ARG  13  33.516  -0.672  -7.727
  129   2HG   ARG  13           HG1      ARG  13  34.220  -0.413  -6.130
  130   1HD   ARG  13           HD2      ARG  13  35.878   0.748  -7.041
  131   2HD   ARG  13           HD1      ARG  13  36.343  -0.654  -8.003
  132    HE   ARG  13           HE       ARG  13  34.139   0.825  -9.104
  133   1HH1  ARG  13          HH11      ARG  13  37.616   0.572  -8.935
  134   2HH1  ARG  13          HH12      ARG  13  37.873   1.391 -10.439
  135   1HH2  ARG  13          HH21      ARG  13  34.476   1.902 -11.083
  136   2HH2  ARG  13          HH22      ARG  13  36.092   2.147 -11.657
  Start of MODEL    3
    1   1H    VAL   1           HT1      VAL   1  16.234  -6.451   0.781
    2   2H    VAL   1           HT2      VAL   1  17.841  -7.052   0.852
    3   3H    VAL   1           HT3      VAL   1  16.780  -7.577  -0.392
    4    HA   VAL   1           HA       VAL   1  18.220  -6.059  -1.346
    5    HB   VAL   1           HB       VAL   1  15.864  -5.826  -1.997
    6   1HG1  VAL   1          HG11      VAL   1  14.569  -3.902  -1.013
    7   2HG1  VAL   1          HG12      VAL   1  15.774  -3.855   0.274
    8   3HG1  VAL   1          HG13      VAL   1  14.784  -5.297   0.044
    9   1HG2  VAL   1          HG21      VAL   1  17.254  -3.156  -1.801
   10   2HG2  VAL   1          HG22      VAL   1  16.002  -3.606  -2.959
   11   3HG2  VAL   1          HG23      VAL   1  17.581  -4.388  -3.020
   12    H    ARG   2           HN       ARG   2  19.588  -4.343  -1.212
   13    HA   ARG   2           HA       ARG   2  19.782  -3.046   1.406
   14   1HB   ARG   2           HB2      ARG   2  21.718  -3.456  -0.857
   15   2HB   ARG   2           HB1      ARG   2  22.034  -2.268   0.399
   16   1HG   ARG   2           HG2      ARG   2  22.820  -3.842   1.736
   17   2HG   ARG   2           HG1      ARG   2  21.298  -4.729   1.633
   18   1HD   ARG   2           HD2      ARG   2  22.463  -5.295  -0.778
   19   2HD   ARG   2           HD1      ARG   2  23.858  -5.214   0.299
   20    HE   ARG   2           HE       ARG   2  22.068  -6.776   1.633
   21   1HH1  ARG   2          HH11      ARG   2  23.528  -6.888  -1.534
   22   2HH1  ARG   2          HH12      ARG   2  23.473  -8.616  -1.635
   23   1HH2  ARG   2          HH21      ARG   2  21.995  -9.049   1.501
   24   2HH2  ARG   2          HH22      ARG   2  22.601  -9.843   0.087
   25    H    ARG   3           HN       ARG   3  20.961  -0.743   1.044
   26    HA   ARG   3           HA       ARG   3  19.459   0.758  -0.971
   27   1HB   ARG   3           HB2      ARG   3  18.315   0.717   1.322
   28   2HB   ARG   3           HB1      ARG   3  19.651   1.719   1.872
   29   1HG   ARG   3           HG2      ARG   3  18.315   3.418   1.289
   30   2HG   ARG   3           HG1      ARG   3  18.878   3.071  -0.346
   31   1HD   ARG   3           HD2      ARG   3  16.644   1.387   0.463
   32   2HD   ARG   3           HD1      ARG   3  16.253   3.106   0.505
   33    HE   ARG   3           HE       ARG   3  17.506   2.698  -1.906
   34   1HH1  ARG   3          HH11      ARG   3  14.668   1.442  -0.310
   35   2HH1  ARG   3          HH12      ARG   3  13.813   1.150  -1.787
   36   1HH2  ARG   3          HH21      ARG   3  16.383   2.316  -3.850
   37   2HH2  ARG   3          HH22      ARG   3  14.786   1.647  -3.797
   38    H    PHE   4           HN       PHE   4  21.798   0.486  -1.749
   39    HA   PHE   4           HA       PHE   4  24.064   1.467  -0.845
   40   1HB   PHE   4           HB2      PHE   4  24.713   1.829  -3.074
   41   2HB   PHE   4           HB1      PHE   4  23.494   0.577  -3.142
   42    HD1  PHE   4           HD1      PHE   4  24.580   3.560  -4.593
   43    HD2  PHE   4           HD2      PHE   4  21.031   1.496  -3.477
   44    HE1  PHE   4           HE1      PHE   4  23.300   4.886  -6.223
   45    HE2  PHE   4           HE2      PHE   4  19.745   2.815  -5.107
   46    HZ   PHE   4           HZ       PHE   4  20.879   4.515  -6.481
   47    HA   PRO   5           HA       PRO   5  22.748   5.689   0.223
   48   1HB   PRO   5           HB2      PRO   5  24.759   6.097   2.009
   49   2HB   PRO   5           HB1      PRO   5  23.279   5.230   2.407
   50   1HG   PRO   5           HG2      PRO   5  25.955   4.138   1.666
   51   2HG   PRO   5           HG1      PRO   5  24.861   3.628   2.964
   52   1HD   PRO   5           HD2      PRO   5  25.013   2.303   0.618
   53   2HD   PRO   5           HD1      PRO   5  23.498   2.442   1.526
   54    H    TRP   6           HN       TRP   6  25.054   7.320   0.929
   55    HA   TRP   6           HA       TRP   6  26.400   7.481  -1.679
   56   1HB   TRP   6           HB2      TRP   6  26.604  10.007  -1.002
   57   2HB   TRP   6           HB1      TRP   6  25.114   9.417  -1.724
   58    HD1  TRP   6           HD1      TRP   6  23.483   8.343   0.621
   59    HE1  TRP   6           HE1      TRP   6  22.712   9.858   2.559
   60    HE3  TRP   6           HE3      TRP   6  26.907  12.108   0.126
   61    HZ2  TRP   6           HZ2      TRP   6  23.458  12.321   3.719
   62    HZ3  TRP   6           HZ3      TRP   6  26.809  14.006   1.687
   63    HH2  TRP   6           HH2      TRP   6  25.120  14.110   3.446
   64    H    TRP   7           HN       TRP   7  26.870   6.354   1.151
   65    HA   TRP   7           HA       TRP   7  29.623   7.322   1.392
   66   1HB   TRP   7           HB2      TRP   7  29.424   7.266   3.827
   67   2HB   TRP   7           HB1      TRP   7  28.227   8.359   3.140
   68    HD1  TRP   7           HD1      TRP   7  25.680   7.746   3.445
   69    HE1  TRP   7           HE1      TRP   7  24.455   6.012   4.898
   70    HE3  TRP   7           HE3      TRP   7  29.672   4.849   4.796
   71    HZ2  TRP   7           HZ2      TRP   7  25.093   3.722   6.413
   72    HZ3  TRP   7           HZ3      TRP   7  29.277   2.905   6.251
   73    HH2  TRP   7           HH2      TRP   7  27.035   2.353   7.043
   74    H    TRP   8           HN       TRP   8  27.719   4.756   0.672
   75    HA   TRP   8           HA       TRP   8  28.855   2.690   2.225
   76   1HB   TRP   8           HB2      TRP   8  27.344   1.380   1.166
   77   2HB   TRP   8           HB1      TRP   8  26.699   2.906   0.588
   78    HD1  TRP   8           HD1      TRP   8  28.751  -0.065  -0.594
   79    HE1  TRP   8           HE1      TRP   8  28.769  -0.081  -3.172
   80    HE3  TRP   8           HE3      TRP   8  26.585   4.412  -1.350
   81    HZ2  TRP   8           HZ2      TRP   8  27.943   1.655  -5.266
   82    HZ3  TRP   8           HZ3      TRP   8  26.216   5.201  -3.638
   83    HH2  TRP   8           HH2      TRP   8  26.888   3.857  -5.571
   84    HA   PRO   9           HA       PRO   9  31.311   2.528  -2.229
   85   1HB   PRO   9           HB2      PRO   9  32.851   4.914  -1.638
   86   2HB   PRO   9           HB1      PRO   9  31.929   4.521  -3.090
   87   1HG   PRO   9           HG2      PRO   9  31.120   6.080  -0.716
   88   2HG   PRO   9           HG1      PRO   9  30.488   6.137  -2.373
   89   1HD   PRO   9           HD2      PRO   9  29.048   5.053  -0.429
   90   2HD   PRO   9           HD1      PRO   9  29.089   4.313  -2.028
   91    H    PHE  10           HN       PHE  10  32.195   3.680   0.992
   92    HA   PHE  10           HA       PHE  10  34.846   2.531   0.853
   93   1HB   PHE  10           HB2      PHE  10  33.469   3.722   3.260
   94   2HB   PHE  10           HB1      PHE  10  35.197   3.471   3.032
   95    HD1  PHE  10           HD1      PHE  10  36.505   4.968   1.678
   96    HD2  PHE  10           HD2      PHE  10  32.309   5.526   2.113
   97    HE1  PHE  10           HE1      PHE  10  36.712   7.230   0.735
   98    HE2  PHE  10           HE2      PHE  10  32.508   7.790   1.170
   99    HZ   PHE  10           HZ       PHE  10  34.711   8.643   0.478
  100    H    LEU  11           HN       LEU  11  31.728   1.534   1.991
  101    HA   LEU  11           HA       LEU  11  32.848  -0.559   3.681
  102   1HB   LEU  11           HB2      LEU  11  30.428  -1.177   4.031
  103   2HB   LEU  11           HB1      LEU  11  30.901   0.416   4.592
  104    HG   LEU  11           HG       LEU  11  29.940   1.376   2.517
  105   1HD1  LEU  11          HD11      LEU  11  29.957  -0.328   0.935
  106   2HD1  LEU  11          HD12      LEU  11  28.254  -0.180   1.360
  107   3HD1  LEU  11          HD13      LEU  11  29.220  -1.487   2.040
  108   1HD2  LEU  11          HD21      LEU  11  27.990  -0.240   4.137
  109   2HD2  LEU  11          HD22      LEU  11  27.632   1.207   3.195
  110   3HD2  LEU  11          HD23      LEU  11  28.671   1.315   4.615
  111    H    ARG  12           HN       ARG  12  33.288  -0.560   0.738
  112    HA   ARG  12           HA       ARG  12  32.375  -3.300   0.278
  113   1HB   ARG  12           HB2      ARG  12  31.735  -2.810  -2.023
  114   2HB   ARG  12           HB1      ARG  12  30.778  -1.855  -0.899
  115   1HG   ARG  12           HG2      ARG  12  31.539   0.080  -1.712
  116   2HG   ARG  12           HG1      ARG  12  33.200  -0.506  -1.812
  117   1HD   ARG  12           HD2      ARG  12  31.485  -1.799  -3.755
  118   2HD   ARG  12           HD1      ARG  12  31.459  -0.046  -3.930
  119    HE   ARG  12           HE       ARG  12  34.094  -0.588  -3.738
  120   1HH1  ARG  12          HH11      ARG  12  31.553  -1.897  -5.741
  121   2HH1  ARG  12          HH12      ARG  12  32.613  -2.265  -7.061
  122   1HH2  ARG  12          HH21      ARG  12  35.487  -1.069  -5.473
  123   2HH2  ARG  12          HH22      ARG  12  34.846  -1.793  -6.908
  124    H    ARG  13           HN       ARG  13  33.539  -4.285  -1.630
  125    HA   ARG  13           HA       ARG  13  36.083  -3.096  -2.280
  126   1HB   ARG  13           HB2      ARG  13  35.791  -5.518  -0.544
  127   2HB   ARG  13           HB1      ARG  13  37.180  -5.373  -1.612
  128   1HG   ARG  13           HG2      ARG  13  36.415  -3.292   0.421
  129   2HG   ARG  13           HG1      ARG  13  37.562  -4.598   0.728
  130   1HD   ARG  13           HD2      ARG  13  37.846  -2.603  -1.511
  131   2HD   ARG  13           HD1      ARG  13  38.600  -2.417   0.071
  132    HE   ARG  13           HE       ARG  13  39.199  -4.915  -1.228
  133   1HH1  ARG  13          HH11      ARG  13  40.132  -1.571  -0.874
  134   2HH1  ARG  13          HH12      ARG  13  41.775  -1.850  -1.340
  135   1HH2  ARG  13          HH21      ARG  13  41.361  -5.284  -1.840
  136   2HH2  ARG  13          HH22      ARG  13  42.475  -3.958  -1.888
  Start of MODEL    4
    1   1H    VAL   1           HT1      VAL   1  13.994  -0.866  -6.116
    2   2H    VAL   1           HT2      VAL   1  14.466  -2.233  -5.191
    3   3H    VAL   1           HT3      VAL   1  15.554  -1.544  -6.326
    4    HA   VAL   1           HA       VAL   1  15.171   0.565  -4.912
    5    HB   VAL   1           HB       VAL   1  14.811  -1.647  -2.886
    6   1HG1  VAL   1          HG11      VAL   1  16.110   0.324  -2.142
    7   2HG1  VAL   1          HG12      VAL   1  14.588   0.130  -1.272
    8   3HG1  VAL   1          HG13      VAL   1  14.730   1.348  -2.540
    9   1HG2  VAL   1          HG21      VAL   1  12.838  -0.750  -4.506
   10   2HG2  VAL   1          HG22      VAL   1  12.719   0.401  -3.176
   11   3HG2  VAL   1          HG23      VAL   1  12.581  -1.328  -2.861
   12    H    ARG   2           HN       ARG   2  17.108   1.266  -4.127
   13    HA   ARG   2           HA       ARG   2  19.397  -0.371  -4.646
   14   1HB   ARG   2           HB2      ARG   2  18.925   2.339  -4.557
   15   2HB   ARG   2           HB1      ARG   2  19.856   2.073  -3.089
   16   1HG   ARG   2           HG2      ARG   2  21.732   1.395  -4.240
   17   2HG   ARG   2           HG1      ARG   2  20.812   0.920  -5.669
   18   1HD   ARG   2           HD2      ARG   2  20.282   3.601  -5.496
   19   2HD   ARG   2           HD1      ARG   2  21.953   3.512  -4.938
   20    HE   ARG   2           HE       ARG   2  21.935   2.007  -7.203
   21   1HH1  ARG   2          HH11      ARG   2  20.970   5.275  -6.448
   22   2HH1  ARG   2          HH12      ARG   2  21.323   5.878  -8.032
   23   1HH2  ARG   2          HH21      ARG   2  22.399   2.800  -9.287
   24   2HH2  ARG   2          HH22      ARG   2  22.132   4.473  -9.645
   25    H    ARG   3           HN       ARG   3  21.190  -0.504  -3.022
   26    HA   ARG   3           HA       ARG   3  20.079  -1.290  -0.412
   27   1HB   ARG   3           HB2      ARG   3  20.873  -3.177  -1.754
   28   2HB   ARG   3           HB1      ARG   3  22.454  -2.421  -1.893
   29   1HG   ARG   3           HG2      ARG   3  23.055  -2.956   0.235
   30   2HG   ARG   3           HG1      ARG   3  21.396  -2.900   0.836
   31   1HD   ARG   3           HD2      ARG   3  21.068  -5.080   0.448
   32   2HD   ARG   3           HD1      ARG   3  21.839  -5.003  -1.136
   33    HE   ARG   3           HE       ARG   3  23.683  -4.893   1.070
   34   1HH1  ARG   3          HH11      ARG   3  21.915  -6.988  -1.092
   35   2HH1  ARG   3          HH12      ARG   3  23.009  -8.316  -0.900
   36   1HH2  ARG   3          HH21      ARG   3  25.121  -6.639   1.323
   37   2HH2  ARG   3          HH22      ARG   3  24.829  -8.119   0.471
   38    H    PHE   4           HN       PHE   4  22.265   0.781  -2.002
   39    HA   PHE   4           HA       PHE   4  24.423   1.216  -0.567
   40   1HB   PHE   4           HB2      PHE   4  24.372   3.423  -1.300
   41   2HB   PHE   4           HB1      PHE   4  23.366   2.582  -2.457
   42    HD1  PHE   4           HD1      PHE   4  20.794   2.388  -1.357
   43    HD2  PHE   4           HD2      PHE   4  23.605   5.546  -0.880
   44    HE1  PHE   4           HE1      PHE   4  18.952   3.956  -0.910
   45    HE2  PHE   4           HE2      PHE   4  21.768   7.121  -0.433
   46    HZ   PHE   4           HZ       PHE   4  19.437   6.326  -0.446
   47    HA   PRO   5           HA       PRO   5  22.560   1.631   3.562
   48   1HB   PRO   5           HB2      PRO   5  24.805   0.899   4.899
   49   2HB   PRO   5           HB1      PRO   5  23.698  -0.267   4.181
   50   1HG   PRO   5           HG2      PRO   5  26.276   0.790   3.103
   51   2HG   PRO   5           HG1      PRO   5  25.690  -0.882   3.154
   52   1HD   PRO   5           HD2      PRO   5  25.524   0.628   0.921
   53   2HD   PRO   5           HD1      PRO   5  24.301  -0.587   1.333
   54    H    TRP   6           HN       TRP   6  24.626   2.411   5.486
   55    HA   TRP   6           HA       TRP   6  25.202   5.134   4.543
   56   1HB   TRP   6           HB2      TRP   6  25.056   5.677   7.093
   57   2HB   TRP   6           HB1      TRP   6  23.571   5.537   6.162
   58    HD1  TRP   6           HD1      TRP   6  22.866   2.586   6.202
   59    HE1  TRP   6           HE1      TRP   6  22.395   1.306   8.388
   60    HE3  TRP   6           HE3      TRP   6  25.293   5.663   9.485
   61    HZ2  TRP   6           HZ2      TRP   6  22.978   1.569  11.139
   62    HZ3  TRP   6           HZ3      TRP   6  25.289   5.079  11.875
   63    HH2  TRP   6           HH2      TRP   6  24.154   3.074  12.683
   64    H    TRP   7           HN       TRP   7  26.557   2.349   4.948
   65    HA   TRP   7           HA       TRP   7  29.033   3.425   6.085
   66   1HB   TRP   7           HB2      TRP   7  29.481   1.213   7.064
   67   2HB   TRP   7           HB1      TRP   7  27.989   1.903   7.694
   68    HD1  TRP   7           HD1      TRP   7  25.701   0.708   7.035
   69    HE1  TRP   7           HE1      TRP   7  25.185  -1.637   6.107
   70    HE3  TRP   7           HE3      TRP   7  30.398  -0.611   5.501
   71    HZ2  TRP   7           HZ2      TRP   7  26.583  -3.764   4.887
   72    HZ3  TRP   7           HZ3      TRP   7  30.722  -2.818   4.464
   73    HH2  TRP   7           HH2      TRP   7  28.854  -4.361   4.164
   74    H    TRP   8           HN       TRP   8  27.582   2.399   3.328
   75    HA   TRP   8           HA       TRP   8  29.497   0.621   2.260
   76   1HB   TRP   8           HB2      TRP   8  28.086   0.521   0.489
   77   2HB   TRP   8           HB1      TRP   8  26.994   1.400   1.549
   78    HD1  TRP   8           HD1      TRP   8  29.241   1.912  -1.463
   79    HE1  TRP   8           HE1      TRP   8  28.598   4.123  -2.620
   80    HE3  TRP   8           HE3      TRP   8  26.070   3.656   2.036
   81    HZ2  TRP   8           HZ2      TRP   8  26.921   6.347  -2.065
   82    HZ3  TRP   8           HZ3      TRP   8  24.966   5.819   1.692
   83    HH2  TRP   8           HH2      TRP   8  25.388   7.151  -0.316
   84    HA   PRO   9           HA       PRO   9  30.723   5.155   0.341
   85   1HB   PRO   9           HB2      PRO   9  31.746   6.177   2.844
   86   2HB   PRO   9           HB1      PRO   9  30.564   6.908   1.757
   87   1HG   PRO   9           HG2      PRO   9  30.133   5.240   4.161
   88   2HG   PRO   9           HG1      PRO   9  29.075   6.462   3.431
   89   1HD   PRO   9           HD2      PRO   9  28.491   3.885   3.214
   90   2HD   PRO   9           HD1      PRO   9  28.252   4.970   1.846
   91    H    PHE  10           HN       PHE  10  32.012   3.194   2.957
   92    HA   PHE  10           HA       PHE  10  34.762   3.664   2.254
   93   1HB   PHE  10           HB2      PHE  10  33.557   1.655   4.164
   94   2HB   PHE  10           HB1      PHE  10  35.267   2.053   4.033
   95    HD1  PHE  10           HD1      PHE  10  35.374   4.901   3.916
   96    HD2  PHE  10           HD2      PHE  10  32.752   2.422   6.171
   97    HE1  PHE  10           HE1      PHE  10  35.081   6.710   5.557
   98    HE2  PHE  10           HE2      PHE  10  32.453   4.227   7.815
   99    HZ   PHE  10           HZ       PHE  10  33.618   6.375   7.509
  100    H    LEU  11           HN       LEU  11  32.448   0.972   1.870
  101    HA   LEU  11           HA       LEU  11  34.325  -0.860   0.835
  102   1HB   LEU  11           HB2      LEU  11  32.265  -1.896  -0.321
  103   2HB   LEU  11           HB1      LEU  11  32.341  -1.888   1.428
  104    HG   LEU  11           HG       LEU  11  30.926   0.247   1.280
  105   1HD1  LEU  11          HD11      LEU  11  30.817   0.947  -0.881
  106   2HD1  LEU  11          HD12      LEU  11  29.389  -0.084  -0.849
  107   3HD1  LEU  11          HD13      LEU  11  30.899  -0.690  -1.527
  108   1HD2  LEU  11          HD21      LEU  11  30.089  -2.558   0.894
  109   2HD2  LEU  11          HD22      LEU  11  28.860  -1.309   0.702
  110   3HD2  LEU  11          HD23      LEU  11  29.751  -1.444   2.218
  111    H    ARG  12           HN       ARG  12  35.433  -0.872  -0.976
  112    HA   ARG  12           HA       ARG  12  34.502   0.811  -3.204
  113   1HB   ARG  12           HB2      ARG  12  36.759   1.247  -2.015
  114   2HB   ARG  12           HB1      ARG  12  37.322  -0.179  -2.875
  115   1HG   ARG  12           HG2      ARG  12  35.959   1.752  -4.588
  116   2HG   ARG  12           HG1      ARG  12  37.410   2.388  -3.810
  117   1HD   ARG  12           HD2      ARG  12  38.034  -0.210  -4.721
  118   2HD   ARG  12           HD1      ARG  12  37.187   0.603  -6.036
  119    HE   ARG  12           HE       ARG  12  38.993   2.449  -5.248
  120   1HH1  ARG  12          HH11      ARG  12  39.267  -0.920  -6.119
  121   2HH1  ARG  12          HH12      ARG  12  40.877  -0.758  -6.736
  122   1HH2  ARG  12          HH21      ARG  12  41.109   2.664  -6.060
  123   2HH2  ARG  12          HH22      ARG  12  41.923   1.276  -6.702
  124    H    ARG  13           HN       ARG  13  35.357   0.016  -5.390
  125    HA   ARG  13           HA       ARG  13  34.183  -2.442  -5.995
  126   1HB   ARG  13           HB2      ARG  13  36.180  -0.757  -7.504
  127   2HB   ARG  13           HB1      ARG  13  35.473  -2.220  -8.177
  128   1HG   ARG  13           HG2      ARG  13  33.504  -1.230  -8.599
  129   2HG   ARG  13           HG1      ARG  13  33.533  -0.299  -7.100
  130   1HD   ARG  13           HD2      ARG  13  35.401   0.390  -9.330
  131   2HD   ARG  13           HD1      ARG  13  33.722   0.922  -9.392
  132    HE   ARG  13           HE       ARG  13  34.545   1.696  -6.927
  133   1HH1  ARG  13          HH11      ARG  13  35.787   2.202 -10.149
  134   2HH1  ARG  13          HH12      ARG  13  36.482   3.744  -9.775
  135   1HH2  ARG  13          HH21      ARG  13  35.457   3.723  -6.432
  136   2HH2  ARG  13          HH22      ARG  13  36.296   4.607  -7.665
  Start of MODEL    5
    1   1H    VAL   1           HT1      VAL   1  15.362   4.978  -5.715
    2   2H    VAL   1           HT2      VAL   1  17.034   5.336  -5.578
    3   3H    VAL   1           HT3      VAL   1  16.072   5.172  -4.167
    4    HA   VAL   1           HA       VAL   1  15.597   2.856  -5.047
    5    HB   VAL   1           HB       VAL   1  18.274   3.354  -6.346
    6   1HG1  VAL   1          HG11      VAL   1  17.353   1.106  -7.458
    7   2HG1  VAL   1          HG12      VAL   1  16.541   0.999  -5.896
    8   3HG1  VAL   1          HG13      VAL   1  18.299   1.118  -5.970
    9   1HG2  VAL   1          HG21      VAL   1  17.046   4.417  -7.917
   10   2HG2  VAL   1          HG22      VAL   1  15.537   3.664  -7.401
   11   3HG2  VAL   1          HG23      VAL   1  16.665   2.770  -8.419
   12    H    ARG   2           HN       ARG   2  16.679   1.178  -3.899
   13    HA   ARG   2           HA       ARG   2  18.759   2.106  -2.036
   14   1HB   ARG   2           HB2      ARG   2  16.105   0.955  -1.452
   15   2HB   ARG   2           HB1      ARG   2  17.437   0.258  -0.540
   16   1HG   ARG   2           HG2      ARG   2  18.021   2.807  -0.147
   17   2HG   ARG   2           HG1      ARG   2  16.292   2.989  -0.444
   18   1HD   ARG   2           HD2      ARG   2  17.389   0.993   1.517
   19   2HD   ARG   2           HD1      ARG   2  17.024   2.656   1.972
   20    HE   ARG   2           HE       ARG   2  14.725   1.843   0.830
   21   1HH1  ARG   2          HH11      ARG   2  16.745   0.441   3.307
   22   2HH1  ARG   2          HH12      ARG   2  15.429  -0.343   4.113
   23   1HH2  ARG   2          HH21      ARG   2  12.991   0.816   1.890
   24   2HH2  ARG   2          HH22      ARG   2  13.297  -0.130   3.309
   25    H    ARG   3           HN       ARG   3  20.322   0.635  -1.461
   26    HA   ARG   3           HA       ARG   3  20.216  -2.124  -1.985
   27   1HB   ARG   3           HB2      ARG   3  20.248  -1.401  -4.326
   28   2HB   ARG   3           HB1      ARG   3  21.721  -0.490  -4.029
   29   1HG   ARG   3           HG2      ARG   3  23.029  -2.380  -3.898
   30   2HG   ARG   3           HG1      ARG   3  21.669  -3.418  -3.463
   31   1HD   ARG   3           HD2      ARG   3  21.567  -4.039  -5.596
   32   2HD   ARG   3           HD1      ARG   3  21.031  -2.404  -5.982
   33    HE   ARG   3           HE       ARG   3  23.861  -2.537  -5.813
   34   1HH1  ARG   3          HH11      ARG   3  21.178  -3.354  -7.889
   35   2HH1  ARG   3          HH12      ARG   3  22.113  -3.264  -9.343
   36   1HH2  ARG   3          HH21      ARG   3  25.094  -2.419  -7.725
   37   2HH2  ARG   3          HH22      ARG   3  24.337  -2.735  -9.250
   38    H    PHE   4           HN       PHE   4  22.392   0.672  -1.935
   39    HA   PHE   4           HA       PHE   4  24.717  -0.479  -1.111
   40   1HB   PHE   4           HB2      PHE   4  25.136   1.758  -0.077
   41   2HB   PHE   4           HB1      PHE   4  24.597   1.828  -1.743
   42    HD1  PHE   4           HD1      PHE   4  23.341   2.034   1.754
   43    HD2  PHE   4           HD2      PHE   4  22.785   3.125  -2.317
   44    HE1  PHE   4           HE1      PHE   4  21.495   3.525   2.410
   45    HE2  PHE   4           HE2      PHE   4  20.938   4.622  -1.673
   46    HZ   PHE   4           HZ       PHE   4  20.292   4.822   0.695
   47    HA   PRO   5           HA       PRO   5  23.897  -1.920   3.008
   48   1HB   PRO   5           HB2      PRO   5  26.441  -2.093   3.907
   49   2HB   PRO   5           HB1      PRO   5  25.796  -3.193   2.700
   50   1HG   PRO   5           HG2      PRO   5  27.469  -0.749   2.301
   51   2HG   PRO   5           HG1      PRO   5  27.668  -2.363   1.590
   52   1HD   PRO   5           HD2      PRO   5  26.486  -0.349   0.241
   53   2HD   PRO   5           HD1      PRO   5  25.976  -2.036   0.053
   54    H    TRP   6           HN       TRP   6  25.938  -1.121   5.025
   55    HA   TRP   6           HA       TRP   6  25.203   1.691   5.425
   56   1HB   TRP   6           HB2      TRP   6  25.430   0.949   7.967
   57   2HB   TRP   6           HB1      TRP   6  23.906   0.790   7.104
   58    HD1  TRP   6           HD1      TRP   6  24.286  -1.913   5.598
   59    HE1  TRP   6           HE1      TRP   6  24.476  -4.129   6.900
   60    HE3  TRP   6           HE3      TRP   6  25.748  -0.070  10.139
   61    HZ2  TRP   6           HZ2      TRP   6  25.154  -4.980   9.505
   62    HZ3  TRP   6           HZ3      TRP   6  26.146  -1.651  11.982
   63    HH2  TRP   6           HH2      TRP   6  25.855  -4.054  11.670
   64    H    TRP   7           HN       TRP   7  27.537  -0.272   4.618
   65    HA   TRP   7           HA       TRP   7  29.638   1.154   6.088
   66   1HB   TRP   7           HB2      TRP   7  31.017  -0.860   5.855
   67   2HB   TRP   7           HB1      TRP   7  29.520  -1.229   6.706
   68    HD1  TRP   7           HD1      TRP   7  27.856  -2.922   5.585
   69    HE1  TRP   7           HE1      TRP   7  28.030  -4.482   3.547
   70    HE3  TRP   7           HE3      TRP   7  32.092  -1.006   3.455
   71    HZ2  TRP   7           HZ2      TRP   7  29.734  -4.853   1.332
   72    HZ3  TRP   7           HZ3      TRP   7  32.928  -2.024   1.376
   73    HH2  TRP   7           HH2      TRP   7  31.773  -3.908   0.338
   74    H    TRP   8           HN       TRP   8  28.081   0.952   3.217
   75    HA   TRP   8           HA       TRP   8  30.162   0.818   1.328
   76   1HB   TRP   8           HB2      TRP   8  28.479   1.029  -0.191
   77   2HB   TRP   8           HB1      TRP   8  27.451   0.772   1.212
   78    HD1  TRP   8           HD1      TRP   8  28.626   3.519  -1.131
   79    HE1  TRP   8           HE1      TRP   8  27.054   5.549  -0.883
   80    HE3  TRP   8           HE3      TRP   8  25.993   1.915   2.862
   81    HZ2  TRP   8           HZ2      TRP   8  24.944   6.348   0.843
   82    HZ3  TRP   8           HZ3      TRP   8  24.212   3.342   3.785
   83    HH2  TRP   8           HH2      TRP   8  23.700   5.521   2.798
   84    HA   PRO   9           HA       PRO   9  29.325   5.788   2.058
   85   1HB   PRO   9           HB2      PRO   9  30.676   5.749   4.630
   86   2HB   PRO   9           HB1      PRO   9  29.107   6.440   4.211
   87   1HG   PRO   9           HG2      PRO   9  29.752   3.786   5.334
   88   2HG   PRO   9           HG1      PRO   9  28.240   4.711   5.420
   89   1HD   PRO   9           HD2      PRO   9  28.395   2.556   3.886
   90   2HD   PRO   9           HD1      PRO   9  27.544   3.993   3.319
   91    H    PHE  10           HN       PHE  10  31.912   3.593   3.077
   92    HA   PHE  10           HA       PHE  10  33.846   5.367   1.734
   93   1HB   PHE  10           HB2      PHE  10  34.895   3.620   3.877
   94   2HB   PHE  10           HB1      PHE  10  35.327   5.272   3.454
   95    HD1  PHE  10           HD1      PHE  10  33.615   7.106   4.083
   96    HD2  PHE  10           HD2      PHE  10  33.643   3.198   5.769
   97    HE1  PHE  10           HE1      PHE  10  32.326   7.932   6.009
   98    HE2  PHE  10           HE2      PHE  10  32.354   4.017   7.697
   99    HZ   PHE  10           HZ       PHE  10  31.694   6.386   7.819
  100    H    LEU  11           HN       LEU  11  32.338   2.935   0.798
  101    HA   LEU  11           HA       LEU  11  34.504   1.013   0.437
  102   1HB   LEU  11           HB2      LEU  11  32.934  -0.557   0.034
  103   2HB   LEU  11           HB1      LEU  11  31.911   0.573   0.890
  104    HG   LEU  11           HG       LEU  11  32.085   0.213  -2.103
  105   1HD1  LEU  11          HD11      LEU  11  30.840  -1.550  -1.043
  106   2HD1  LEU  11          HD12      LEU  11  29.717  -0.458  -1.855
  107   3HD1  LEU  11          HD13      LEU  11  29.909  -0.383  -0.105
  108   1HD2  LEU  11          HD21      LEU  11  30.720   2.020  -2.434
  109   2HD2  LEU  11          HD22      LEU  11  31.674   2.598  -1.069
  110   3HD2  LEU  11          HD23      LEU  11  30.054   1.957  -0.803
  111    H    ARG  12           HN       ARG  12  34.353  -0.035  -1.924
  112    HA   ARG  12           HA       ARG  12  34.238   2.079  -3.940
  113   1HB   ARG  12           HB2      ARG  12  36.472   0.920  -4.810
  114   2HB   ARG  12           HB1      ARG  12  36.496   2.279  -3.697
  115   1HG   ARG  12           HG2      ARG  12  37.406   1.067  -2.062
  116   2HG   ARG  12           HG1      ARG  12  36.331  -0.300  -2.351
  117   1HD   ARG  12           HD2      ARG  12  37.951  -1.399  -3.399
  118   2HD   ARG  12           HD1      ARG  12  38.168  -0.066  -4.530
  119    HE   ARG  12           HE       ARG  12  39.831  -0.716  -2.300
  120   1HH1  ARG  12          HH11      ARG  12  38.682   1.922  -4.275
  121   2HH1  ARG  12          HH12      ARG  12  40.061   2.922  -3.961
  122   1HH2  ARG  12          HH21      ARG  12  41.644   0.596  -1.887
  123   2HH2  ARG  12          HH22      ARG  12  41.742   2.170  -2.605
  124    H    ARG  13           HN       ARG  13  35.388  -1.295  -3.754
  125    HA   ARG  13           HA       ARG  13  34.391  -2.036  -6.267
  126   1HB   ARG  13           HB2      ARG  13  36.112  -3.228  -4.751
  127   2HB   ARG  13           HB1      ARG  13  34.714  -3.982  -3.997
  128   1HG   ARG  13           HG2      ARG  13  34.145  -5.150  -5.927
  129   2HG   ARG  13           HG1      ARG  13  35.109  -4.095  -6.962
  130   1HD   ARG  13           HD2      ARG  13  36.992  -5.095  -5.253
  131   2HD   ARG  13           HD1      ARG  13  35.893  -6.462  -5.426
  132    HE   ARG  13           HE       ARG  13  36.752  -6.776  -7.505
  133   1HH1  ARG  13          HH11      ARG  13  37.198  -3.421  -6.656
  134   2HH1  ARG  13          HH12      ARG  13  38.054  -3.037  -8.111
  135   1HH2  ARG  13          HH21      ARG  13  37.878  -6.272  -9.420
  136   2HH2  ARG  13          HH22      ARG  13  38.439  -4.654  -9.682
  Start of MODEL    6
    1   1H    VAL   1           HT1      VAL   1  16.665  -5.879  -1.311
    2   2H    VAL   1           HT2      VAL   1  17.337  -6.228   0.229
    3   3H    VAL   1           HT3      VAL   1  17.403  -7.399  -1.024
    4    HA   VAL   1           HA       VAL   1  19.482  -6.580  -1.064
    5    HB   VAL   1           HB       VAL   1  18.062  -4.653  -2.903
    6   1HG1  VAL   1          HG11      VAL   1  20.339  -4.135  -2.915
    7   2HG1  VAL   1          HG12      VAL   1  20.139  -5.202  -4.305
    8   3HG1  VAL   1          HG13      VAL   1  20.820  -5.828  -2.803
    9   1HG2  VAL   1          HG21      VAL   1  17.857  -6.337  -4.526
   10   2HG2  VAL   1          HG22      VAL   1  17.288  -7.082  -3.033
   11   3HG2  VAL   1          HG23      VAL   1  18.905  -7.442  -3.636
   12    H    ARG   2           HN       ARG   2  21.010  -4.810  -0.913
   13    HA   ARG   2           HA       ARG   2  20.362  -3.035   1.232
   14   1HB   ARG   2           HB2      ARG   2  22.704  -2.164   0.803
   15   2HB   ARG   2           HB1      ARG   2  22.580  -3.872   1.200
   16   1HG   ARG   2           HG2      ARG   2  23.141  -4.548  -0.924
   17   2HG   ARG   2           HG1      ARG   2  22.602  -3.037  -1.661
   18   1HD   ARG   2           HD2      ARG   2  24.544  -1.928  -1.131
   19   2HD   ARG   2           HD1      ARG   2  24.892  -2.975   0.244
   20    HE   ARG   2           HE       ARG   2  25.140  -4.637  -1.874
   21   1HH1  ARG   2          HH11      ARG   2  26.506  -1.515  -1.123
   22   2HH1  ARG   2          HH12      ARG   2  27.966  -1.802  -2.008
   23   1HH2  ARG   2          HH21      ARG   2  27.059  -5.017  -3.038
   24   2HH2  ARG   2          HH22      ARG   2  28.281  -3.789  -3.096
   25    H    ARG   3           HN       ARG   3  20.549  -0.751   1.216
   26    HA   ARG   3           HA       ARG   3  19.660   0.426  -1.327
   27   1HB   ARG   3           HB2      ARG   3  18.049   0.596   0.489
   28   2HB   ARG   3           HB1      ARG   3  19.259   1.341   1.525
   29   1HG   ARG   3           HG2      ARG   3  19.193   2.938  -0.757
   30   2HG   ARG   3           HG1      ARG   3  17.506   2.548  -0.420
   31   1HD   ARG   3           HD2      ARG   3  18.401   3.126   2.069
   32   2HD   ARG   3           HD1      ARG   3  19.414   4.195   1.100
   33    HE   ARG   3           HE       ARG   3  16.588   4.432   1.565
   34   1HH1  ARG   3          HH11      ARG   3  19.209   5.246  -0.590
   35   2HH1  ARG   3          HH12      ARG   3  18.403   6.630  -1.249
   36   1HH2  ARG   3          HH21      ARG   3  15.525   6.250   0.698
   37   2HH2  ARG   3          HH22      ARG   3  16.313   7.201  -0.517
   38    H    PHE   4           HN       PHE   4  21.728   0.791  -2.182
   39    HA   PHE   4           HA       PHE   4  24.001   1.697  -1.214
   40   1HB   PHE   4           HB2      PHE   4  24.517   2.467  -3.335
   41   2HB   PHE   4           HB1      PHE   4  23.220   1.335  -3.640
   42    HD1  PHE   4           HD1      PHE   4  20.815   2.399  -3.675
   43    HD2  PHE   4           HD2      PHE   4  24.426   4.555  -4.317
   44    HE1  PHE   4           HE1      PHE   4  19.555   4.145  -4.865
   45    HE2  PHE   4           HE2      PHE   4  23.174   6.304  -5.510
   46    HZ   PHE   4           HZ       PHE   4  20.735   6.103  -5.783
   47    HA   PRO   5           HA       PRO   5  22.557   5.500   0.829
   48   1HB   PRO   5           HB2      PRO   5  24.544   5.545   2.672
   49   2HB   PRO   5           HB1      PRO   5  23.115   4.531   2.838
   50   1HG   PRO   5           HG2      PRO   5  25.839   3.797   1.863
   51   2HG   PRO   5           HG1      PRO   5  24.790   2.931   3.001
   52   1HD   PRO   5           HD2      PRO   5  24.983   2.229   0.394
   53   2HD   PRO   5           HD1      PRO   5  23.487   2.040   1.322
   54    H    TRP   6           HN       TRP   6  24.875   6.947   1.909
   55    HA   TRP   6           HA       TRP   6  26.176   7.767  -0.595
   56   1HB   TRP   6           HB2      TRP   6  26.328  10.065   0.633
   57   2HB   TRP   6           HB1      TRP   6  24.821   9.615  -0.155
   58    HD1  TRP   6           HD1      TRP   6  23.274   8.012   1.905
   59    HE1  TRP   6           HE1      TRP   6  22.564   8.998   4.176
   60    HE3  TRP   6           HE3      TRP   6  26.680  11.811   2.245
   61    HZ2  TRP   6           HZ2      TRP   6  23.344  11.107   5.883
   62    HZ3  TRP   6           HZ3      TRP   6  26.629  13.267   4.229
   63    HH2  TRP   6           HH2      TRP   6  24.994  12.922   6.008
   64    H    TRP   7           HN       TRP   7  26.670   6.063   1.970
   65    HA   TRP   7           HA       TRP   7  29.408   7.014   2.406
   66   1HB   TRP   7           HB2      TRP   7  29.231   6.307   4.746
   67   2HB   TRP   7           HB1      TRP   7  28.008   7.516   4.366
   68    HD1  TRP   7           HD1      TRP   7  25.481   6.798   4.519
   69    HE1  TRP   7           HE1      TRP   7  24.295   4.714   5.454
   70    HE3  TRP   7           HE3      TRP   7  29.528   3.714   5.009
   71    HZ2  TRP   7           HZ2      TRP   7  24.984   2.110   6.288
   72    HZ3  TRP   7           HZ3      TRP   7  29.179   1.440   5.884
   73    HH2  TRP   7           HH2      TRP   7  26.953   0.656   6.511
   74    H    TRP   8           HN       TRP   8  27.568   4.648   1.085
   75    HA   TRP   8           HA       TRP   8  28.796   2.287   2.027
   76   1HB   TRP   8           HB2      TRP   8  27.264   1.280   0.695
   77   2HB   TRP   8           HB1      TRP   8  26.613   2.896   0.513
   78    HD1  TRP   8           HD1      TRP   8  28.693   0.331  -1.364
   79    HE1  TRP   8           HE1      TRP   8  28.688   0.947  -3.870
   80    HE3  TRP   8           HE3      TRP   8  26.432   4.812  -0.993
   81    HZ2  TRP   8           HZ2      TRP   8  27.810   3.127  -5.473
   82    HZ3  TRP   8           HZ3      TRP   8  26.030   6.132  -3.018
   83    HH2  TRP   8           HH2      TRP   8  26.709   5.314  -5.223
   84    HA   PRO   9           HA       PRO   9  31.172   3.331  -2.342
   85   1HB   PRO   9           HB2      PRO   9  32.611   5.604  -1.293
   86   2HB   PRO   9           HB1      PRO   9  31.605   5.509  -2.741
   87   1HG   PRO   9           HG2      PRO   9  30.890   6.380   0.001
   88   2HG   PRO   9           HG1      PRO   9  30.189   6.864  -1.557
   89   1HD   PRO   9           HD2      PRO   9  28.834   5.260   0.039
   90   2HD   PRO   9           HD1      PRO   9  28.883   4.939  -1.695
   91    H    PHE  10           HN       PHE  10  32.406   4.297   0.863
   92    HA   PHE  10           HA       PHE  10  34.998   3.241   0.489
   93   1HB   PHE  10           HB2      PHE  10  33.679   3.679   3.161
   94   2HB   PHE  10           HB1      PHE  10  35.392   3.775   2.767
   95    HD1  PHE  10           HD1      PHE  10  32.762   5.707   3.674
   96    HD2  PHE  10           HD2      PHE  10  35.720   5.507   0.622
   97    HE1  PHE  10           HE1      PHE  10  32.533   8.128   3.299
   98    HE2  PHE  10           HE2      PHE  10  35.498   7.927   0.241
   99    HZ   PHE  10           HZ       PHE  10  33.902   9.241   1.581
  100    H    LEU  11           HN       LEU  11  32.109   1.593   0.990
  101    HA   LEU  11           HA       LEU  11  32.720  -0.437   2.763
  102   1HB   LEU  11           HB2      LEU  11  31.004  -0.311   0.317
  103   2HB   LEU  11           HB1      LEU  11  31.247  -1.848   1.116
  104    HG   LEU  11           HG       LEU  11  29.977  -1.279   2.931
  105   1HD1  LEU  11          HD11      LEU  11  29.488   1.166   3.508
  106   2HD1  LEU  11          HD12      LEU  11  30.817   1.557   2.422
  107   3HD1  LEU  11          HD13      LEU  11  31.108   0.555   3.840
  108   1HD2  LEU  11          HD21      LEU  11  28.402  -1.252   1.209
  109   2HD2  LEU  11          HD22      LEU  11  28.962   0.303   0.596
  110   3HD2  LEU  11          HD23      LEU  11  28.071   0.225   2.115
  111    H    ARG  12           HN       ARG  12  32.816  -2.859   1.811
  112    HA   ARG  12           HA       ARG  12  35.364  -2.972   0.363
  113   1HB   ARG  12           HB2      ARG  12  35.352  -5.380   1.209
  114   2HB   ARG  12           HB1      ARG  12  35.556  -4.115   2.413
  115   1HG   ARG  12           HG2      ARG  12  33.677  -4.668   3.477
  116   2HG   ARG  12           HG1      ARG  12  32.769  -4.841   1.975
  117   1HD   ARG  12           HD2      ARG  12  33.070  -7.062   1.910
  118   2HD   ARG  12           HD1      ARG  12  34.757  -6.942   2.408
  119    HE   ARG  12           HE       ARG  12  34.082  -7.495   4.505
  120   1HH1  ARG  12          HH11      ARG  12  31.377  -6.026   2.861
  121   2HH1  ARG  12          HH12      ARG  12  30.285  -6.260   4.185
  122   1HH2  ARG  12          HH21      ARG  12  32.648  -7.802   6.247
  123   2HH2  ARG  12          HH22      ARG  12  31.007  -7.267   6.108
  124    H    ARG  13           HN       ARG  13  32.895  -2.503  -1.035
  125    HA   ARG  13           HA       ARG  13  33.174  -4.346  -3.139
  126   1HB   ARG  13           HB2      ARG  13  31.948  -5.746  -1.400
  127   2HB   ARG  13           HB1      ARG  13  30.571  -4.682  -1.654
  128   1HG   ARG  13           HG2      ARG  13  30.045  -6.362  -3.095
  129   2HG   ARG  13           HG1      ARG  13  30.972  -5.320  -4.176
  130   1HD   ARG  13           HD2      ARG  13  32.189  -7.142  -4.619
  131   2HD   ARG  13           HD1      ARG  13  32.916  -6.883  -3.034
  132    HE   ARG  13           HE       ARG  13  31.787  -8.717  -2.248
  133   1HH1  ARG  13          HH11      ARG  13  30.439  -7.782  -5.328
  134   2HH1  ARG  13          HH12      ARG  13  29.454  -9.199  -5.468
  135   1HH2  ARG  13          HH21      ARG  13  30.493 -10.582  -2.431
  136   2HH2  ARG  13          HH22      ARG  13  29.485 -10.789  -3.824
  Start of MODEL    7
    1   1H    VAL   1           HT1      VAL   1  17.821   1.254  -8.204
    2   2H    VAL   1           HT2      VAL   1  19.120   0.256  -7.691
    3   3H    VAL   1           HT3      VAL   1  19.189   1.953  -7.444
    4    HA   VAL   1           HA       VAL   1  17.751   1.932  -5.750
    5    HB   VAL   1           HB       VAL   1  16.211  -0.009  -5.310
    6   1HG1  VAL   1          HG11      VAL   1  16.048   1.897  -7.550
    7   2HG1  VAL   1          HG12      VAL   1  14.959   1.650  -6.184
    8   3HG1  VAL   1          HG13      VAL   1  14.881   0.575  -7.580
    9   1HG2  VAL   1          HG21      VAL   1  17.497  -0.940  -7.823
   10   2HG2  VAL   1          HG22      VAL   1  15.781  -1.277  -7.593
   11   3HG2  VAL   1          HG23      VAL   1  16.960  -1.859  -6.417
   12    H    ARG   2           HN       ARG   2  20.420   1.159  -5.839
   13    HA   ARG   2           HA       ARG   2  21.113  -1.261  -4.680
   14   1HB   ARG   2           HB2      ARG   2  22.327   1.468  -4.670
   15   2HB   ARG   2           HB1      ARG   2  22.987   0.252  -3.585
   16   1HG   ARG   2           HG2      ARG   2  23.623  -1.145  -5.366
   17   2HG   ARG   2           HG1      ARG   2  22.640  -0.245  -6.524
   18   1HD   ARG   2           HD2      ARG   2  24.169   1.429  -6.731
   19   2HD   ARG   2           HD1      ARG   2  24.751   1.249  -5.077
   20    HE   ARG   2           HE       ARG   2  25.470  -1.019  -6.583
   21   1HH1  ARG   2          HH11      ARG   2  26.264   2.363  -6.249
   22   2HH1  ARG   2          HH12      ARG   2  27.896   2.161  -6.789
   23   1HH2  ARG   2          HH21      ARG   2  27.616  -1.287  -7.294
   24   2HH2  ARG   2          HH22      ARG   2  28.664   0.090  -7.383
   25    H    ARG   3           HN       ARG   3  21.882  -1.663  -2.497
   26    HA   ARG   3           HA       ARG   3  19.885  -0.761  -0.571
   27   1HB   ARG   3           HB2      ARG   3  20.332  -3.193  -1.029
   28   2HB   ARG   3           HB1      ARG   3  21.917  -2.974  -0.302
   29   1HG   ARG   3           HG2      ARG   3  20.452  -3.926   1.330
   30   2HG   ARG   3           HG1      ARG   3  20.796  -2.262   1.800
   31   1HD   ARG   3           HD2      ARG   3  18.650  -1.584   0.744
   32   2HD   ARG   3           HD1      ARG   3  18.302  -3.287   0.452
   33    HE   ARG   3           HE       ARG   3  18.771  -3.208   3.111
   34   1HH1  ARG   3          HH11      ARG   3  16.681  -1.366   1.008
   35   2HH1  ARG   3          HH12      ARG   3  15.489  -1.085   2.233
   36   1HH2  ARG   3          HH21      ARG   3  17.204  -2.839   4.722
   37   2HH2  ARG   3          HH22      ARG   3  15.785  -1.921   4.341
   38    H    PHE   4           HN       PHE   4  21.889   1.095  -1.252
   39    HA   PHE   4           HA       PHE   4  24.170   1.391   0.024
   40   1HB   PHE   4           HB2      PHE   4  23.847   3.698  -0.082
   41   2HB   PHE   4           HB1      PHE   4  22.805   3.064  -1.335
   42    HD1  PHE   4           HD1      PHE   4  20.411   2.266  -0.041
   43    HD2  PHE   4           HD2      PHE   4  22.918   5.585   0.856
   44    HE1  PHE   4           HE1      PHE   4  18.490   3.446   0.944
   45    HE2  PHE   4           HE2      PHE   4  21.003   6.772   1.841
   46    HZ   PHE   4           HZ       PHE   4  18.784   5.702   1.888
   47    HA   PRO   5           HA       PRO   5  22.817   0.559   4.284
   48   1HB   PRO   5           HB2      PRO   5  25.278  -0.204   5.149
   49   2HB   PRO   5           HB1      PRO   5  24.182  -1.283   4.294
   50   1HG   PRO   5           HG2      PRO   5  26.503   0.263   3.235
   51   2HG   PRO   5           HG1      PRO   5  26.048  -1.423   2.926
   52   1HD   PRO   5           HD2      PRO   5  25.485   0.564   1.182
   53   2HD   PRO   5           HD1      PRO   5  24.422  -0.837   1.397
   54    H    TRP   6           HN       TRP   6  24.947   1.088   6.168
   55    HA   TRP   6           HA       TRP   6  25.201   4.003   5.877
   56   1HB   TRP   6           HB2      TRP   6  25.296   3.900   8.484
   57   2HB   TRP   6           HB1      TRP   6  23.733   3.822   7.682
   58    HD1  TRP   6           HD1      TRP   6  23.287   0.892   7.049
   59    HE1  TRP   6           HE1      TRP   6  23.183  -0.921   8.877
   60    HE3  TRP   6           HE3      TRP   6  25.819   3.333  10.760
   61    HZ2  TRP   6           HZ2      TRP   6  24.060  -1.267  11.539
   62    HZ3  TRP   6           HZ3      TRP   6  26.144   2.193  12.916
   63    HH2  TRP   6           HH2      TRP   6  25.281  -0.060  13.296
   64    H    TRP   7           HN       TRP   7  26.858   1.489   5.316
   65    HA   TRP   7           HA       TRP   7  29.338   2.508   6.477
   66   1HB   TRP   7           HB2      TRP   7  30.088   0.229   6.936
   67   2HB   TRP   7           HB1      TRP   7  28.588   0.563   7.796
   68    HD1  TRP   7           HD1      TRP   7  26.450  -0.829   7.129
   69    HE1  TRP   7           HE1      TRP   7  26.106  -2.935   5.691
   70    HE3  TRP   7           HE3      TRP   7  31.004  -0.983   4.809
   71    HZ2  TRP   7           HZ2      TRP   7  27.569  -4.458   3.822
   72    HZ3  TRP   7           HZ3      TRP   7  31.451  -2.798   3.209
   73    HH2  TRP   7           HH2      TRP   7  29.768  -4.500   2.728
   74    H    TRP   8           HN       TRP   8  27.669   1.973   3.722
   75    HA   TRP   8           HA       TRP   8  29.570   0.641   2.112
   76   1HB   TRP   8           HB2      TRP   8  27.973   0.760   0.511
   77   2HB   TRP   8           HB1      TRP   8  26.952   1.291   1.838
   78    HD1  TRP   8           HD1      TRP   8  28.794   2.640  -1.193
   79    HE1  TRP   8           HE1      TRP   8  27.843   4.966  -1.773
   80    HE3  TRP   8           HE3      TRP   8  25.904   3.271   2.880
   81    HZ2  TRP   8           HZ2      TRP   8  26.061   6.837  -0.592
   82    HZ3  TRP   8           HZ3      TRP   8  24.593   5.333   3.124
   83    HH2  TRP   8           HH2      TRP   8  24.674   7.093   1.425
   84    HA   PRO   9           HA       PRO   9  30.159   5.592   1.088
   85   1HB   PRO   9           HB2      PRO   9  31.497   6.095   3.615
   86   2HB   PRO   9           HB1      PRO   9  30.162   6.978   2.873
   87   1HG   PRO   9           HG2      PRO   9  30.097   4.818   4.879
   88   2HG   PRO   9           HG1      PRO   9  28.885   6.063   4.523
   89   1HD   PRO   9           HD2      PRO   9  28.467   3.525   3.845
   90   2HD   PRO   9           HD1      PRO   9  27.967   4.836   2.777
   91    H    PHE  10           HN       PHE  10  32.021   3.257   2.960
   92    HA   PHE  10           HA       PHE  10  34.549   4.182   1.908
   93   1HB   PHE  10           HB2      PHE  10  34.030   1.699   3.543
   94   2HB   PHE  10           HB1      PHE  10  35.562   2.541   3.330
   95    HD1  PHE  10           HD1      PHE  10  35.370   5.155   3.994
   96    HD2  PHE  10           HD2      PHE  10  32.993   1.991   5.558
   97    HE1  PHE  10           HE1      PHE  10  34.915   6.497   6.006
   98    HE2  PHE  10           HE2      PHE  10  32.533   3.327   7.572
   99    HZ   PHE  10           HZ       PHE  10  33.494   5.583   7.799
  100    H    LEU  11           HN       LEU  11  32.395   1.396   1.428
  101    HA   LEU  11           HA       LEU  11  34.195  -0.059  -0.214
  102   1HB   LEU  11           HB2      LEU  11  32.125  -1.243  -1.033
  103   2HB   LEU  11           HB1      LEU  11  32.404  -1.291   0.697
  104    HG   LEU  11           HG       LEU  11  30.769   0.571   0.937
  105   1HD1  LEU  11          HD11      LEU  11  30.614   1.648  -1.097
  106   2HD1  LEU  11          HD12      LEU  11  29.140   0.682  -1.073
  107   3HD1  LEU  11          HD13      LEU  11  30.536   0.138  -2.002
  108   1HD2  LEU  11          HD21      LEU  11  30.127  -2.164   0.054
  109   2HD2  LEU  11          HD22      LEU  11  28.791  -1.013   0.105
  110   3HD2  LEU  11          HD23      LEU  11  29.735  -1.334   1.560
  111    H    ARG  12           HN       ARG  12  33.834  -0.544  -2.532
  112    HA   ARG  12           HA       ARG  12  32.508   1.413  -4.157
  113   1HB   ARG  12           HB2      ARG  12  34.603   2.599  -3.514
  114   2HB   ARG  12           HB1      ARG  12  35.527   1.302  -4.261
  115   1HG   ARG  12           HG2      ARG  12  35.464   2.466  -6.144
  116   2HG   ARG  12           HG1      ARG  12  33.739   2.102  -6.230
  117   1HD   ARG  12           HD2      ARG  12  33.149   4.145  -5.232
  118   2HD   ARG  12           HD1      ARG  12  34.789   4.434  -4.656
  119    HE   ARG  12           HE       ARG  12  33.730   5.046  -7.255
  120   1HH1  ARG  12          HH11      ARG  12  36.633   4.357  -5.444
  121   2HH1  ARG  12          HH12      ARG  12  37.673   5.169  -6.564
  122   1HH2  ARG  12          HH21      ARG  12  35.098   6.115  -8.729
  123   2HH2  ARG  12          HH22      ARG  12  36.803   6.169  -8.428
  124    H    ARG  13           HN       ARG  13  32.433  -1.429  -3.833
  125    HA   ARG  13           HA       ARG  13  32.445  -2.230  -6.532
  126   1HB   ARG  13           HB2      ARG  13  34.972  -2.362  -5.417
  127   2HB   ARG  13           HB1      ARG  13  34.373  -4.005  -5.237
  128   1HG   ARG  13           HG2      ARG  13  34.346  -4.391  -7.475
  129   2HG   ARG  13           HG1      ARG  13  34.016  -2.704  -7.876
  130   1HD   ARG  13           HD2      ARG  13  36.613  -3.153  -6.599
  131   2HD   ARG  13           HD1      ARG  13  36.430  -3.952  -8.160
  132    HE   ARG  13           HE       ARG  13  36.794  -1.181  -7.713
  133   1HH1  ARG  13          HH11      ARG  13  35.085  -3.427  -9.765
  134   2HH1  ARG  13          HH12      ARG  13  35.002  -2.334 -11.105
  135   1HH2  ARG  13          HH21      ARG  13  36.685   0.260  -9.474
  136   2HH2  ARG  13          HH22      ARG  13  35.911  -0.241 -10.941
  Start of MODEL    8
    1   1H    VAL   1           HT1      VAL   1  15.055  -2.850   3.965
    2   2H    VAL   1           HT2      VAL   1  16.153  -3.472   5.129
    3   3H    VAL   1           HT3      VAL   1  15.093  -4.533   4.294
    4    HA   VAL   1           HA       VAL   1  17.228  -4.745   3.388
    5    HB   VAL   1           HB       VAL   1  15.617  -3.028   1.500
    6   1HG1  VAL   1          HG11      VAL   1  16.574  -4.965  -0.033
    7   2HG1  VAL   1          HG12      VAL   1  17.815  -5.006   1.220
    8   3HG1  VAL   1          HG13      VAL   1  17.512  -3.516   0.327
    9   1HG2  VAL   1          HG21      VAL   1  15.153  -5.816   2.481
   10   2HG2  VAL   1          HG22      VAL   1  14.679  -5.360   0.845
   11   3HG2  VAL   1          HG23      VAL   1  13.995  -4.509   2.230
   12    H    ARG   2           HN       ARG   2  19.141  -3.880   2.605
   13    HA   ARG   2           HA       ARG   2  19.995  -1.452   3.707
   14   1HB   ARG   2           HB2      ARG   2  21.112  -3.436   1.807
   15   2HB   ARG   2           HB1      ARG   2  21.841  -1.836   1.786
   16   1HG   ARG   2           HG2      ARG   2  22.894  -2.163   3.726
   17   2HG   ARG   2           HG1      ARG   2  21.482  -2.912   4.473
   18   1HD   ARG   2           HD2      ARG   2  22.109  -5.015   3.876
   19   2HD   ARG   2           HD1      ARG   2  22.894  -4.476   2.393
   20    HE   ARG   2           HE       ARG   2  24.857  -4.408   3.540
   21   1HH1  ARG   2          HH11      ARG   2  22.248  -4.180   5.846
   22   2HH1  ARG   2          HH12      ARG   2  23.296  -4.220   7.224
   23   1HH2  ARG   2          HH21      ARG   2  26.238  -4.463   5.351
   24   2HH2  ARG   2          HH22      ARG   2  25.561  -4.380   6.943
   25    H    ARG   3           HN       ARG   3  21.235   0.151   2.109
   26    HA   ARG   3           HA       ARG   3  19.479   0.870  -0.121
   27   1HB   ARG   3           HB2      ARG   3  18.740   2.106   1.919
   28   2HB   ARG   3           HB1      ARG   3  20.336   2.839   2.007
   29   1HG   ARG   3           HG2      ARG   3  19.363   3.251  -0.616
   30   2HG   ARG   3           HG1      ARG   3  18.066   3.668   0.506
   31   1HD   ARG   3           HD2      ARG   3  19.578   5.150   1.717
   32   2HD   ARG   3           HD1      ARG   3  20.893   4.716   0.624
   33    HE   ARG   3           HE       ARG   3  18.632   5.749  -0.776
   34   1HH1  ARG   3          HH11      ARG   3  21.437   6.670   1.085
   35   2HH1  ARG   3          HH12      ARG   3  21.565   8.234   0.353
   36   1HH2  ARG   3          HH21      ARG   3  18.798   7.806  -1.741
   37   2HH2  ARG   3          HH22      ARG   3  20.067   8.878  -1.251
   38    H    PHE   4           HN       PHE   4  21.788  -0.283  -0.636
   39    HA   PHE   4           HA       PHE   4  24.190   0.784  -0.666
   40   1HB   PHE   4           HB2      PHE   4  24.624  -0.417  -2.612
   41   2HB   PHE   4           HB1      PHE   4  23.260  -1.249  -1.904
   42    HD1  PHE   4           HD1      PHE   4  24.567  -0.030  -4.879
   43    HD2  PHE   4           HD2      PHE   4  20.906  -0.287  -2.729
   44    HE1  PHE   4           HE1      PHE   4  23.319   0.223  -6.984
   45    HE2  PHE   4           HE2      PHE   4  19.649  -0.039  -4.830
   46    HZ   PHE   4           HZ       PHE   4  20.856   0.218  -6.961
   47    HA   PRO   5           HA       PRO   5  23.238   4.882  -2.395
   48   1HB   PRO   5           HB2      PRO   5  25.390   6.105  -1.284
   49   2HB   PRO   5           HB1      PRO   5  23.902   5.796  -0.397
   50   1HG   PRO   5           HG2      PRO   5  26.450   4.243  -0.392
   51   2HG   PRO   5           HG1      PRO   5  25.438   4.734   0.980
   52   1HD   PRO   5           HD2      PRO   5  25.331   2.245  -0.069
   53   2HD   PRO   5           HD1      PRO   5  23.909   3.043   0.623
   54    H    TRP   6           HN       TRP   6  25.701   6.361  -2.887
   55    HA   TRP   6           HA       TRP   6  26.842   4.756  -5.069
   56   1HB   TRP   6           HB2      TRP   6  27.272   7.118  -6.105
   57   2HB   TRP   6           HB1      TRP   6  25.679   6.389  -6.255
   58    HD1  TRP   6           HD1      TRP   6  24.198   7.173  -3.716
   59    HE1  TRP   6           HE1      TRP   6  23.739   9.630  -3.093
   60    HE3  TRP   6           HE3      TRP   6  27.861   9.416  -6.493
   61    HZ2  TRP   6           HZ2      TRP   6  24.790  12.180  -3.700
   62    HZ3  TRP   6           HZ3      TRP   6  28.066  11.868  -6.416
   63    HH2  TRP   6           HH2      TRP   6  26.561  13.218  -5.048
   64    H    TRP   7           HN       TRP   7  27.462   5.570  -2.151
   65    HA   TRP   7           HA       TRP   7  30.285   6.181  -2.627
   66   1HB   TRP   7           HB2      TRP   7  30.287   7.648  -0.668
   67   2HB   TRP   7           HB1      TRP   7  29.125   8.215  -1.863
   68    HD1  TRP   7           HD1      TRP   7  26.572   8.196  -1.205
   69    HE1  TRP   7           HE1      TRP   7  25.339   7.865   1.030
   70    HE3  TRP   7           HE3      TRP   7  30.430   6.329   1.583
   71    HZ2  TRP   7           HZ2      TRP   7  25.924   6.936   3.627
   72    HZ3  TRP   7           HZ3      TRP   7  30.009   5.744   3.936
   73    HH2  TRP   7           HH2      TRP   7  27.802   6.043   4.937
   74    H    TRP   8           HN       TRP   8  28.169   3.931  -1.573
   75    HA   TRP   8           HA       TRP   8  29.281   3.141   0.906
   76   1HB   TRP   8           HB2      TRP   8  27.606   1.620   0.911
   77   2HB   TRP   8           HB1      TRP   8  27.021   2.532  -0.472
   78    HD1  TRP   8           HD1      TRP   8  28.791  -0.716   0.388
   79    HE1  TRP   8           HE1      TRP   8  28.616  -2.313  -1.629
   80    HE3  TRP   8           HE3      TRP   8  26.839   2.530  -2.931
   81    HZ2  TRP   8           HZ2      TRP   8  27.742  -2.164  -4.330
   82    HZ3  TRP   8           HZ3      TRP   8  26.347   1.772  -5.214
   83    HH2  TRP   8           HH2      TRP   8  26.798  -0.530  -5.909
   84    HA   PRO   9           HA       PRO   9  31.342   0.045  -2.578
   85   1HB   PRO   9           HB2      PRO   9  33.134   2.140  -3.508
   86   2HB   PRO   9           HB1      PRO   9  32.122   1.045  -4.451
   87   1HG   PRO   9           HG2      PRO   9  31.562   3.787  -3.530
   88   2HG   PRO   9           HG1      PRO   9  30.830   2.875  -4.865
   89   1HD   PRO   9           HD2      PRO   9  29.445   3.371  -2.650
   90   2HD   PRO   9           HD1      PRO   9  29.312   1.812  -3.463
   91    H    PHE  10           HN       PHE  10  32.582   2.765  -0.692
   92    HA   PHE  10           HA       PHE  10  34.926   1.181   0.091
   93   1HB   PHE  10           HB2      PHE  10  34.486   4.058   0.839
   94   2HB   PHE  10           HB1      PHE  10  36.002   3.177   0.687
   95    HD1  PHE  10           HD1      PHE  10  34.070   5.620  -0.772
   96    HD2  PHE  10           HD2      PHE  10  36.316   2.156  -1.803
   97    HE1  PHE  10           HE1      PHE  10  34.327   6.474  -3.065
   98    HE2  PHE  10           HE2      PHE  10  36.577   3.004  -4.099
   99    HZ   PHE  10           HZ       PHE  10  35.582   5.165  -4.732
  100    H    LEU  11           HN       LEU  11  31.935   2.434   1.280
  101    HA   LEU  11           HA       LEU  11  32.481   2.481   4.033
  102   1HB   LEU  11           HB2      LEU  11  30.429   3.311   4.072
  103   2HB   LEU  11           HB1      LEU  11  30.293   2.977   2.364
  104    HG   LEU  11           HG       LEU  11  29.471   1.052   4.545
  105   1HD1  LEU  11          HD11      LEU  11  27.479   2.373   2.804
  106   2HD1  LEU  11          HD12      LEU  11  28.212   3.362   4.067
  107   3HD1  LEU  11          HD13      LEU  11  27.361   1.875   4.492
  108   1HD2  LEU  11          HD21      LEU  11  29.811  -0.297   2.700
  109   2HD2  LEU  11          HD22      LEU  11  29.386   0.975   1.563
  110   3HD2  LEU  11          HD23      LEU  11  28.127   0.169   2.486
  111    H    ARG  12           HN       ARG  12  32.244  -0.165   1.911
  112    HA   ARG  12           HA       ARG  12  32.072  -1.984   4.215
  113   1HB   ARG  12           HB2      ARG  12  30.478  -1.965   1.730
  114   2HB   ARG  12           HB1      ARG  12  31.106  -3.537   2.206
  115   1HG   ARG  12           HG2      ARG  12  29.991  -3.430   4.309
  116   2HG   ARG  12           HG1      ARG  12  29.533  -1.747   4.041
  117   1HD   ARG  12           HD2      ARG  12  27.582  -2.770   3.449
  118   2HD   ARG  12           HD1      ARG  12  28.398  -2.770   1.887
  119    HE   ARG  12           HE       ARG  12  29.023  -5.135   3.288
  120   1HH1  ARG  12          HH11      ARG  12  26.375  -3.601   1.610
  121   2HH1  ARG  12          HH12      ARG  12  25.634  -5.098   1.154
  122   1HH2  ARG  12          HH21      ARG  12  28.049  -7.104   2.690
  123   2HH2  ARG  12          HH22      ARG  12  26.583  -7.087   1.767
  124    H    ARG  13           HN       ARG  13  32.834  -2.062   0.726
  125    HA   ARG  13           HA       ARG  13  35.547  -2.737   1.120
  126   1HB   ARG  13           HB2      ARG  13  33.613  -4.937   1.032
  127   2HB   ARG  13           HB1      ARG  13  34.903  -5.094  -0.152
  128   1HG   ARG  13           HG2      ARG  13  36.457  -5.530   1.406
  129   2HG   ARG  13           HG1      ARG  13  35.789  -4.363   2.549
  130   1HD   ARG  13           HD2      ARG  13  34.151  -6.764   2.033
  131   2HD   ARG  13           HD1      ARG  13  35.668  -7.033   2.889
  132    HE   ARG  13           HE       ARG  13  34.555  -4.952   4.220
  133   1HH1  ARG  13          HH11      ARG  13  33.402  -8.123   3.325
  134   2HH1  ARG  13          HH12      ARG  13  32.352  -8.265   4.694
  135   1HH2  ARG  13          HH21      ARG  13  33.175  -5.139   6.023
  136   2HH2  ARG  13          HH22      ARG  13  32.223  -6.571   6.226
  Start of MODEL    9
    1   1H    VAL   1           HT1      VAL   1  17.515  -0.655  -7.936
    2   2H    VAL   1           HT2      VAL   1  15.884  -1.169  -7.798
    3   3H    VAL   1           HT3      VAL   1  17.161  -2.239  -7.388
    4    HA   VAL   1           HA       VAL   1  16.276   0.185  -5.993
    5    HB   VAL   1           HB       VAL   1  15.068  -1.890  -5.479
    6   1HG1  VAL   1          HG11      VAL   1  16.761  -3.495  -4.069
    7   2HG1  VAL   1          HG12      VAL   1  17.783  -2.980  -5.411
    8   3HG1  VAL   1          HG13      VAL   1  16.244  -3.779  -5.731
    9   1HG2  VAL   1          HG21      VAL   1  16.877  -1.324  -3.153
   10   2HG2  VAL   1          HG22      VAL   1  15.154  -1.698  -3.151
   11   3HG2  VAL   1          HG23      VAL   1  15.714  -0.130  -3.730
   12    H    ARG   2           HN       ARG   2  17.515   0.713  -4.070
   13    HA   ARG   2           HA       ARG   2  20.384   0.176  -4.452
   14   1HB   ARG   2           HB2      ARG   2  19.129   2.595  -4.401
   15   2HB   ARG   2           HB1      ARG   2  19.601   2.426  -2.716
   16   1HG   ARG   2           HG2      ARG   2  21.757   2.788  -3.164
   17   2HG   ARG   2           HG1      ARG   2  21.732   1.751  -4.590
   18   1HD   ARG   2           HD2      ARG   2  20.826   3.512  -5.934
   19   2HD   ARG   2           HD1      ARG   2  20.578   4.534  -4.520
   20    HE   ARG   2           HE       ARG   2  22.751   5.196  -4.687
   21   1HH1  ARG   2          HH11      ARG   2  22.390   2.189  -6.420
   22   2HH1  ARG   2          HH12      ARG   2  24.005   2.209  -7.043
   23   1HH2  ARG   2          HH21      ARG   2  24.876   5.225  -5.506
   24   2HH2  ARG   2          HH22      ARG   2  25.417   3.931  -6.525
   25    H    ARG   3           HN       ARG   3  21.711   0.127  -2.491
   26    HA   ARG   3           HA       ARG   3  20.262  -0.754  -0.098
   27   1HB   ARG   3           HB2      ARG   3  21.018  -2.704  -1.525
   28   2HB   ARG   3           HB1      ARG   3  22.670  -2.212  -1.180
   29   1HG   ARG   3           HG2      ARG   3  22.600  -3.447   0.653
   30   2HG   ARG   3           HG1      ARG   3  21.383  -2.347   1.304
   31   1HD   ARG   3           HD2      ARG   3  20.921  -4.870  -0.278
   32   2HD   ARG   3           HD1      ARG   3  20.513  -4.574   1.412
   33    HE   ARG   3           HE       ARG   3  19.008  -3.774  -0.904
   34   1HH1  ARG   3          HH11      ARG   3  19.651  -3.110   2.461
   35   2HH1  ARG   3          HH12      ARG   3  18.126  -2.335   2.728
   36   1HH2  ARG   3          HH21      ARG   3  17.003  -2.753  -0.554
   37   2HH2  ARG   3          HH22      ARG   3  16.622  -2.132   1.017
   38    H    PHE   4           HN       PHE   4  22.146   1.538  -1.175
   39    HA   PHE   4           HA       PHE   4  24.517   1.786  -0.055
   40   1HB   PHE   4           HB2      PHE   4  24.206   4.088  -0.090
   41   2HB   PHE   4           HB1      PHE   4  23.037   3.505  -1.252
   42    HD1  PHE   4           HD1      PHE   4  20.708   2.813   0.049
   43    HD2  PHE   4           HD2      PHE   4  23.466   5.848   1.183
   44    HE1  PHE   4           HE1      PHE   4  18.912   3.990   1.250
   45    HE2  PHE   4           HE2      PHE   4  21.676   7.032   2.385
   46    HZ   PHE   4           HZ       PHE   4  19.395   6.102   2.422
   47    HA   PRO   5           HA       PRO   5  23.467   0.811   4.261
   48   1HB   PRO   5           HB2      PRO   5  25.973   0.005   4.928
   49   2HB   PRO   5           HB1      PRO   5  24.825  -1.032   4.091
   50   1HG   PRO   5           HG2      PRO   5  27.076   0.568   2.967
   51   2HG   PRO   5           HG1      PRO   5  26.608  -1.105   2.611
   52   1HD   PRO   5           HD2      PRO   5  25.933   0.957   0.995
   53   2HD   PRO   5           HD1      PRO   5  24.893  -0.462   1.209
   54    H    TRP   6           HN       TRP   6  25.815   1.260   5.961
   55    HA   TRP   6           HA       TRP   6  26.017   4.185   5.788
   56   1HB   TRP   6           HB2      TRP   6  26.329   3.969   8.375
   57   2HB   TRP   6           HB1      TRP   6  24.706   3.932   7.699
   58    HD1  TRP   6           HD1      TRP   6  24.208   1.022   6.968
   59    HE1  TRP   6           HE1      TRP   6  24.233  -0.863   8.726
   60    HE3  TRP   6           HE3      TRP   6  26.992   3.321  10.588
   61    HZ2  TRP   6           HZ2      TRP   6  25.291  -1.311  11.304
   62    HZ3  TRP   6           HZ3      TRP   6  27.464   2.098  12.670
   63    HH2  TRP   6           HH2      TRP   6  26.630  -0.170  13.019
   64    H    TRP   7           HN       TRP   7  27.604   1.576   5.128
   65    HA   TRP   7           HA       TRP   7  30.178   2.585   6.097
   66   1HB   TRP   7           HB2      TRP   7  30.951   0.269   6.331
   67   2HB   TRP   7           HB1      TRP   7  29.544   0.563   7.347
   68    HD1  TRP   7           HD1      TRP   7  27.323  -0.753   6.787
   69    HE1  TRP   7           HE1      TRP   7  26.817  -2.765   5.265
   70    HE3  TRP   7           HE3      TRP   7  31.655  -0.828   4.074
   71    HZ2  TRP   7           HZ2      TRP   7  28.084  -4.194   3.190
   72    HZ3  TRP   7           HZ3      TRP   7  31.930  -2.552   2.340
   73    HH2  TRP   7           HH2      TRP   7  30.180  -4.200   1.909
   74    H    TRP   8           HN       TRP   8  28.291   2.193   3.463
   75    HA   TRP   8           HA       TRP   8  30.033   0.994   1.593
   76   1HB   TRP   8           HB2      TRP   8  28.292   1.248   0.171
   77   2HB   TRP   8           HB1      TRP   8  27.410   1.705   1.619
   78    HD1  TRP   8           HD1      TRP   8  29.035   3.234  -1.454
   79    HE1  TRP   8           HE1      TRP   8  28.090   5.609  -1.798
   80    HE3  TRP   8           HE3      TRP   8  26.453   3.625   2.866
   81    HZ2  TRP   8           HZ2      TRP   8  26.437   7.418  -0.366
   82    HZ3  TRP   8           HZ3      TRP   8  25.204   5.693   3.341
   83    HH2  TRP   8           HH2      TRP   8  25.204   7.558   1.758
   84    HA   PRO   9           HA       PRO   9  30.590   6.017   0.941
   85   1HB   PRO   9           HB2      PRO   9  32.152   6.271   3.379
   86   2HB   PRO   9           HB1      PRO   9  30.788   7.244   2.826
   87   1HG   PRO   9           HG2      PRO   9  30.823   4.917   4.638
   88   2HG   PRO   9           HG1      PRO   9  29.619   6.211   4.489
   89   1HD   PRO   9           HD2      PRO   9  29.065   3.761   3.636
   90   2HD   PRO   9           HD1      PRO   9  28.548   5.169   2.709
   91    H    PHE  10           HN       PHE  10  32.612   3.496   2.382
   92    HA   PHE  10           HA       PHE  10  34.845   4.406   0.686
   93   1HB   PHE  10           HB2      PHE  10  35.234   2.690   3.118
   94   2HB   PHE  10           HB1      PHE  10  36.392   3.737   2.304
   95    HD1  PHE  10           HD1      PHE  10  34.950   6.259   2.108
   96    HD2  PHE  10           HD2      PHE  10  35.099   3.442   5.295
   97    HE1  PHE  10           HE1      PHE  10  34.459   8.056   3.714
   98    HE2  PHE  10           HE2      PHE  10  34.607   5.235   6.908
   99    HZ   PHE  10           HZ       PHE  10  34.286   7.546   6.118
  100    H    LEU  11           HN       LEU  11  32.607   1.915   1.131
  101    HA   LEU  11           HA       LEU  11  34.124  -0.358   0.520
  102   1HB   LEU  11           HB2      LEU  11  32.169  -1.456   0.564
  103   2HB   LEU  11           HB1      LEU  11  31.557   0.055   1.195
  104    HG   LEU  11           HG       LEU  11  31.320  -0.961  -1.639
  105   1HD1  LEU  11          HD11      LEU  11  28.829  -0.484  -0.911
  106   2HD1  LEU  11          HD12      LEU  11  29.500  -0.743   0.699
  107   3HD1  LEU  11          HD13      LEU  11  29.629  -2.008  -0.523
  108   1HD2  LEU  11          HD21      LEU  11  29.982   1.539  -0.744
  109   2HD2  LEU  11          HD22      LEU  11  30.496   1.047  -2.357
  110   3HD2  LEU  11          HD23      LEU  11  31.684   1.620  -1.188
  111    H    ARG  12           HN       ARG  12  33.422  -1.654  -1.613
  112    HA   ARG  12           HA       ARG  12  33.696   0.096  -3.945
  113   1HB   ARG  12           HB2      ARG  12  35.423  -2.352  -3.586
  114   2HB   ARG  12           HB1      ARG  12  35.530  -1.138  -4.853
  115   1HG   ARG  12           HG2      ARG  12  36.450   0.456  -3.405
  116   2HG   ARG  12           HG1      ARG  12  35.971  -0.450  -1.968
  117   1HD   ARG  12           HD2      ARG  12  38.422  -0.547  -2.580
  118   2HD   ARG  12           HD1      ARG  12  37.619  -2.098  -2.339
  119    HE   ARG  12           HE       ARG  12  37.559  -1.325  -5.071
  120   1HH1  ARG  12          HH11      ARG  12  39.660  -2.641  -2.615
  121   2HH1  ARG  12          HH12      ARG  12  40.667  -3.478  -3.747
  122   1HH2  ARG  12          HH21      ARG  12  38.880  -2.426  -6.563
  123   2HH2  ARG  12          HH22      ARG  12  40.224  -3.357  -5.990
  124    H    ARG  13           HN       ARG  13  31.354  -0.688  -3.797
  125    HA   ARG  13           HA       ARG  13  31.040  -2.822  -5.694
  126   1HB   ARG  13           HB2      ARG  13  30.177  -3.081  -2.844
  127   2HB   ARG  13           HB1      ARG  13  29.191  -3.809  -4.104
  128   1HG   ARG  13           HG2      ARG  13  30.517  -5.576  -4.076
  129   2HG   ARG  13           HG1      ARG  13  31.843  -4.562  -4.646
  130   1HD   ARG  13           HD2      ARG  13  31.370  -4.236  -1.802
  131   2HD   ARG  13           HD1      ARG  13  31.702  -5.915  -2.225
  132    HE   ARG  13           HE       ARG  13  33.543  -3.705  -2.306
  133   1HH1  ARG  13          HH11      ARG  13  32.829  -6.889  -3.546
  134   2HH1  ARG  13          HH12      ARG  13  34.477  -7.239  -3.947
  135   1HH2  ARG  13          HH21      ARG  13  35.710  -4.165  -2.833
  136   2HH2  ARG  13          HH22      ARG  13  36.112  -5.693  -3.541
  Start of MODEL   10
    1   1H    VAL   1           HT1      VAL   1  16.679  -6.390  -0.957
    2   2H    VAL   1           HT2      VAL   1  15.931  -6.459  -2.501
    3   3H    VAL   1           HT3      VAL   1  15.507  -5.219  -1.394
    4    HA   VAL   1           HA       VAL   1  18.033  -5.603  -2.838
    5    HB   VAL   1           HB       VAL   1  17.582  -3.298  -3.605
    6   1HG1  VAL   1          HG11      VAL   1  15.548  -5.435  -4.166
    7   2HG1  VAL   1          HG12      VAL   1  16.948  -4.964  -5.130
    8   3HG1  VAL   1          HG13      VAL   1  15.549  -3.894  -5.024
    9   1HG2  VAL   1          HG21      VAL   1  15.552  -2.170  -3.169
   10   2HG2  VAL   1          HG22      VAL   1  16.129  -2.744  -1.604
   11   3HG2  VAL   1          HG23      VAL   1  14.828  -3.600  -2.432
   12    H    ARG   2           HN       ARG   2  19.247  -3.325  -2.529
   13    HA   ARG   2           HA       ARG   2  19.645  -3.069   0.377
   14   1HB   ARG   2           HB2      ARG   2  21.599  -2.370  -1.820
   15   2HB   ARG   2           HB1      ARG   2  21.923  -2.422  -0.092
   16   1HG   ARG   2           HG2      ARG   2  21.362  -4.881  -0.188
   17   2HG   ARG   2           HG1      ARG   2  21.391  -4.724  -1.946
   18   1HD   ARG   2           HD2      ARG   2  23.553  -5.380  -1.529
   19   2HD   ARG   2           HD1      ARG   2  23.723  -3.625  -1.512
   20    HE   ARG   2           HE       ARG   2  23.194  -4.761   1.075
   21   1HH1  ARG   2          HH11      ARG   2  25.678  -3.954  -1.240
   22   2HH1  ARG   2          HH12      ARG   2  26.931  -3.855  -0.049
   23   1HH2  ARG   2          HH21      ARG   2  24.841  -4.630   2.643
   24   2HH2  ARG   2          HH22      ARG   2  26.455  -4.238   2.156
   25    H    ARG   3           HN       ARG   3  20.350  -0.969   1.155
   26    HA   ARG   3           HA       ARG   3  18.925   1.190  -0.239
   27   1HB   ARG   3           HB2      ARG   3  18.097   0.535   2.006
   28   2HB   ARG   3           HB1      ARG   3  19.663   0.958   2.682
   29   1HG   ARG   3           HG2      ARG   3  19.348   3.273   2.077
   30   2HG   ARG   3           HG1      ARG   3  17.832   2.882   1.263
   31   1HD   ARG   3           HD2      ARG   3  17.167   1.905   3.590
   32   2HD   ARG   3           HD1      ARG   3  18.457   2.950   4.184
   33    HE   ARG   3           HE       ARG   3  17.092   4.746   3.849
   34   1HH1  ARG   3          HH11      ARG   3  15.863   2.062   1.989
   35   2HH1  ARG   3          HH12      ARG   3  14.423   2.894   1.507
   36   1HH2  ARG   3          HH21      ARG   3  15.199   5.841   3.217
   37   2HH2  ARG   3          HH22      ARG   3  14.046   5.040   2.202
   38    H    PHE   4           HN       PHE   4  21.185   0.974  -1.429
   39    HA   PHE   4           HA       PHE   4  23.593   1.672  -0.637
   40   1HB   PHE   4           HB2      PHE   4  24.011   2.410  -2.791
   41   2HB   PHE   4           HB1      PHE   4  22.601   1.398  -2.996
   42    HD1  PHE   4           HD1      PHE   4  20.332   2.910  -2.462
   43    HD2  PHE   4           HD2      PHE   4  23.999   4.265  -4.143
   44    HE1  PHE   4           HE1      PHE   4  19.143   4.772  -3.546
   45    HE2  PHE   4           HE2      PHE   4  22.817   6.128  -5.230
   46    HZ   PHE   4           HZ       PHE   4  20.387   6.384  -4.931
   47    HA   PRO   5           HA       PRO   5  22.649   5.568   1.510
   48   1HB   PRO   5           HB2      PRO   5  24.775   5.435   3.186
   49   2HB   PRO   5           HB1      PRO   5  23.280   4.550   3.471
   50   1HG   PRO   5           HG2      PRO   5  25.842   3.580   2.287
   51   2HG   PRO   5           HG1      PRO   5  24.812   2.806   3.504
   52   1HD   PRO   5           HD2      PRO   5  24.741   2.104   0.890
   53   2HD   PRO   5           HD1      PRO   5  23.310   2.040   1.932
   54    H    TRP   6           HN       TRP   6  25.151   6.814   2.399
   55    HA   TRP   6           HA       TRP   6  26.309   7.536  -0.204
   56   1HB   TRP   6           HB2      TRP   6  26.761   9.802   1.007
   57   2HB   TRP   6           HB1      TRP   6  25.161   9.488   0.348
   58    HD1  TRP   6           HD1      TRP   6  23.672   7.999   2.542
   59    HE1  TRP   6           HE1      TRP   6  23.236   9.036   4.861
   60    HE3  TRP   6           HE3      TRP   6  27.375  11.524   2.564
   61    HZ2  TRP   6           HZ2      TRP   6  24.320  11.080   6.479
   62    HZ3  TRP   6           HZ3      TRP   6  27.606  12.981   4.534
   63    HH2  TRP   6           HH2      TRP   6  26.109  12.762   6.450
   64    H    TRP   7           HN       TRP   7  26.866   5.786   2.329
   65    HA   TRP   7           HA       TRP   7  29.706   6.489   2.507
   66   1HB   TRP   7           HB2      TRP   7  29.668   5.789   4.868
   67   2HB   TRP   7           HB1      TRP   7  28.579   7.141   4.579
   68    HD1  TRP   7           HD1      TRP   7  25.980   6.718   4.877
   69    HE1  TRP   7           HE1      TRP   7  24.641   4.822   5.986
   70    HE3  TRP   7           HE3      TRP   7  29.693   3.223   5.269
   71    HZ2  TRP   7           HZ2      TRP   7  25.097   2.194   6.905
   72    HZ3  TRP   7           HZ3      TRP   7  29.156   1.042   6.276
   73    HH2  TRP   7           HH2      TRP   7  26.904   0.540   7.077
   74    H    TRP   8           HN       TRP   8  27.583   4.304   1.346
   75    HA   TRP   8           HA       TRP   8  28.659   1.845   2.232
   76   1HB   TRP   8           HB2      TRP   8  26.951   0.964   1.038
   77   2HB   TRP   8           HB1      TRP   8  26.426   2.629   0.891
   78    HD1  TRP   8           HD1      TRP   8  28.118  -0.111  -1.131
   79    HE1  TRP   8           HE1      TRP   8  27.960   0.500  -3.632
   80    HE3  TRP   8           HE3      TRP   8  26.288   4.545  -0.612
   81    HZ2  TRP   8           HZ2      TRP   8  27.141   2.745  -5.175
   82    HZ3  TRP   8           HZ3      TRP   8  25.834   5.891  -2.604
   83    HH2  TRP   8           HH2      TRP   8  26.256   5.019  -4.852
   84    HA   PRO   9           HA       PRO   9  30.760   2.663  -2.335
   85   1HB   PRO   9           HB2      PRO   9  32.514   4.744  -1.336
   86   2HB   PRO   9           HB1      PRO   9  31.449   4.774  -2.743
   87   1HG   PRO   9           HG2      PRO   9  30.954   5.723   0.012
   88   2HG   PRO   9           HG1      PRO   9  30.208   6.242  -1.511
   89   1HD   PRO   9           HD2      PRO   9  28.825   4.786   0.213
   90   2HD   PRO   9           HD1      PRO   9  28.707   4.462  -1.516
   91    H    PHE  10           HN       PHE  10  32.320   3.387   0.789
   92    HA   PHE  10           HA       PHE  10  34.740   2.051   0.193
   93   1HB   PHE  10           HB2      PHE  10  33.611   2.729   2.911
   94   2HB   PHE  10           HB1      PHE  10  35.297   2.393   2.530
   95    HD1  PHE  10           HD1      PHE  10  32.578   4.829   2.265
   96    HD2  PHE  10           HD2      PHE  10  36.678   4.036   1.448
   97    HE1  PHE  10           HE1      PHE  10  32.950   7.222   1.827
   98    HE2  PHE  10           HE2      PHE  10  37.058   6.428   1.008
   99    HZ   PHE  10           HZ       PHE  10  35.191   8.024   1.199
  100    H    LEU  11           HN       LEU  11  31.718   0.759   0.940
  101    HA   LEU  11           HA       LEU  11  32.161  -1.343   2.643
  102   1HB   LEU  11           HB2      LEU  11  30.375  -0.956   0.294
  103   2HB   LEU  11           HB1      LEU  11  30.522  -2.572   0.948
  104    HG   LEU  11           HG       LEU  11  29.438  -2.039   2.909
  105   1HD1  LEU  11          HD11      LEU  11  29.088   0.452   3.541
  106   2HD1  LEU  11          HD12      LEU  11  30.452   0.740   2.464
  107   3HD1  LEU  11          HD13      LEU  11  30.644  -0.311   3.865
  108   1HD2  LEU  11          HD21      LEU  11  27.773  -1.869   1.266
  109   2HD2  LEU  11          HD22      LEU  11  28.345  -0.290   0.733
  110   3HD2  LEU  11          HD23      LEU  11  27.542  -0.454   2.293
  111    H    ARG  12           HN       ARG  12  31.983  -2.032  -0.834
  112    HA   ARG  12           HA       ARG  12  33.466  -4.394  -0.684
  113   1HB   ARG  12           HB2      ARG  12  32.143  -2.897  -2.696
  114   2HB   ARG  12           HB1      ARG  12  33.767  -3.225  -3.283
  115   1HG   ARG  12           HG2      ARG  12  33.074  -5.658  -2.320
  116   2HG   ARG  12           HG1      ARG  12  31.507  -5.045  -2.851
  117   1HD   ARG  12           HD2      ARG  12  32.030  -5.457  -4.969
  118   2HD   ARG  12           HD1      ARG  12  33.461  -4.437  -4.840
  119    HE   ARG  12           HE       ARG  12  33.363  -7.311  -4.755
  120   1HH1  ARG  12          HH11      ARG  12  35.195  -4.478  -3.865
  121   2HH1  ARG  12          HH12      ARG  12  36.703  -5.325  -3.782
  122   1HH2  ARG  12          HH21      ARG  12  35.345  -8.427  -4.648
  123   2HH2  ARG  12          HH22      ARG  12  36.789  -7.566  -4.228
  124    H    ARG  13           HN       ARG  13  34.603  -1.587  -2.542
  125    HA   ARG  13           HA       ARG  13  37.316  -2.336  -2.316
  126   1HB   ARG  13           HB2      ARG  13  35.824  -0.006  -3.397
  127   2HB   ARG  13           HB1      ARG  13  37.530   0.233  -3.041
  128   1HG   ARG  13           HG2      ARG  13  38.180  -0.937  -4.822
  129   2HG   ARG  13           HG1      ARG  13  37.010  -2.222  -4.517
  130   1HD   ARG  13           HD2      ARG  13  35.246  -0.838  -5.512
  131   2HD   ARG  13           HD1      ARG  13  36.427   0.433  -5.827
  132    HE   ARG  13           HE       ARG  13  35.997  -1.933  -7.367
  133   1HH1  ARG  13          HH11      ARG  13  38.411   0.396  -6.405
  134   2HH1  ARG  13          HH12      ARG  13  39.401   0.133  -7.801
  135   1HH2  ARG  13          HH21      ARG  13  37.299  -2.281  -9.203
  136   2HH2  ARG  13          HH22      ARG  13  38.771  -1.387  -9.390
  Start of MODEL   11
    1   1H    VAL   1           HT1      VAL   1  16.336  -3.540  -6.391
    2   2H    VAL   1           HT2      VAL   1  15.686  -3.353  -4.814
    3   3H    VAL   1           HT3      VAL   1  17.038  -4.379  -5.072
    4    HA   VAL   1           HA       VAL   1  18.174  -2.324  -5.946
    5    HB   VAL   1           HB       VAL   1  16.144  -0.931  -6.018
    6   1HG1  VAL   1          HG11      VAL   1  15.755  -1.949  -3.398
    7   2HG1  VAL   1          HG12      VAL   1  14.689  -0.910  -4.344
    8   3HG1  VAL   1          HG13      VAL   1  15.905  -0.197  -3.283
    9   1HG2  VAL   1          HG21      VAL   1  17.113   1.066  -5.102
   10   2HG2  VAL   1          HG22      VAL   1  18.409   0.061  -5.751
   11   3HG2  VAL   1          HG23      VAL   1  18.131   0.125  -4.011
   12    H    ARG   2           HN       ARG   2  19.650  -1.288  -4.455
   13    HA   ARG   2           HA       ARG   2  19.958  -2.858  -2.002
   14   1HB   ARG   2           HB2      ARG   2  22.257  -2.047  -1.988
   15   2HB   ARG   2           HB1      ARG   2  21.867  -2.759  -3.546
   16   1HG   ARG   2           HG2      ARG   2  21.486  -0.482  -4.442
   17   2HG   ARG   2           HG1      ARG   2  22.021   0.175  -2.893
   18   1HD   ARG   2           HD2      ARG   2  23.783   0.107  -4.668
   19   2HD   ARG   2           HD1      ARG   2  24.206  -0.732  -3.175
   20    HE   ARG   2           HE       ARG   2  23.039  -2.459  -5.143
   21   1HH1  ARG   2          HH11      ARG   2  26.008  -0.962  -4.084
   22   2HH1  ARG   2          HH12      ARG   2  27.020  -2.167  -4.806
   23   1HH2  ARG   2          HH21      ARG   2  24.368  -4.046  -6.094
   24   2HH2  ARG   2          HH22      ARG   2  26.090  -3.917  -5.949
   25    H    ARG   3           HN       ARG   3  20.718  -1.799  -0.071
   26    HA   ARG   3           HA       ARG   3  19.225   0.667   0.390
   27   1HB   ARG   3           HB2      ARG   3  18.873  -1.365   1.803
   28   2HB   ARG   3           HB1      ARG   3  20.521  -1.186   2.389
   29   1HG   ARG   3           HG2      ARG   3  19.428  -0.110   4.061
   30   2HG   ARG   3           HG1      ARG   3  19.652   1.254   2.965
   31   1HD   ARG   3           HD2      ARG   3  17.400   1.366   3.597
   32   2HD   ARG   3           HD1      ARG   3  17.379   0.633   1.994
   33    HE   ARG   3           HE       ARG   3  17.437  -1.279   4.139
   34   1HH1  ARG   3          HH11      ARG   3  15.385   0.711   2.137
   35   2HH1  ARG   3          HH12      ARG   3  13.988  -0.289   2.357
   36   1HH2  ARG   3          HH21      ARG   3  15.602  -2.597   4.427
   37   2HH2  ARG   3          HH22      ARG   3  14.112  -2.167   3.656
   38    H    PHE   4           HN       PHE   4  21.559   1.002  -1.066
   39    HA   PHE   4           HA       PHE   4  23.951   1.457  -0.078
   40   1HB   PHE   4           HB2      PHE   4  24.220   3.138  -1.693
   41   2HB   PHE   4           HB1      PHE   4  22.985   2.079  -2.334
   42    HD1  PHE   4           HD1      PHE   4  20.517   2.793  -1.650
   43    HD2  PHE   4           HD2      PHE   4  23.864   5.412  -1.837
   44    HE1  PHE   4           HE1      PHE   4  18.997   4.708  -1.928
   45    HE2  PHE   4           HE2      PHE   4  22.352   7.332  -2.117
   46    HZ   PHE   4           HZ       PHE   4  19.914   6.982  -2.162
   47    HA   PRO   5           HA       PRO   5  22.871   4.047   3.502
   48   1HB   PRO   5           HB2      PRO   5  25.131   3.449   4.891
   49   2HB   PRO   5           HB1      PRO   5  23.712   2.405   4.866
   50   1HG   PRO   5           HG2      PRO   5  26.229   2.196   3.277
   51   2HG   PRO   5           HG1      PRO   5  25.333   0.922   4.125
   52   1HD   PRO   5           HD2      PRO   5  25.113   1.300   1.460
   53   2HD   PRO   5           HD1      PRO   5  23.755   0.740   2.450
   54    H    TRP   6           HN       TRP   6  25.271   5.107   4.749
   55    HA   TRP   6           HA       TRP   6  26.217   6.899   2.620
   56   1HB   TRP   6           HB2      TRP   6  26.556   8.530   4.642
   57   2HB   TRP   6           HB1      TRP   6  24.962   8.365   3.918
   58    HD1  TRP   6           HD1      TRP   6  23.705   5.973   5.337
   59    HE1  TRP   6           HE1      TRP   6  23.270   5.963   7.877
   60    HE3  TRP   6           HE3      TRP   6  27.059   9.564   6.753
   61    HZ2  TRP   6           HZ2      TRP   6  24.223   7.301  10.173
   62    HZ3  TRP   6           HZ3      TRP   6  27.235  10.140   9.138
   63    HH2  TRP   6           HH2      TRP   6  25.844   9.032  10.812
   64    H    TRP   7           HN       TRP   7  27.114   4.342   4.022
   65    HA   TRP   7           HA       TRP   7  29.878   5.188   4.457
   66   1HB   TRP   7           HB2      TRP   7  30.061   3.688   6.376
   67   2HB   TRP   7           HB1      TRP   7  28.794   4.879   6.650
   68    HD1  TRP   7           HD1      TRP   7  26.305   4.011   6.842
   69    HE1  TRP   7           HE1      TRP   7  25.290   1.666   7.142
   70    HE3  TRP   7           HE3      TRP   7  30.422   1.195   5.717
   71    HZ2  TRP   7           HZ2      TRP   7  26.122  -1.020   6.929
   72    HZ3  TRP   7           HZ3      TRP   7  30.227  -1.257   5.790
   73    HH2  TRP   7           HH2      TRP   7  28.122  -2.340   6.384
   74    H    TRP   8           HN       TRP   8  27.845   3.417   2.604
   75    HA   TRP   8           HA       TRP   8  29.180   0.928   2.459
   76   1HB   TRP   8           HB2      TRP   8  27.503   0.357   1.047
   77   2HB   TRP   8           HB1      TRP   8  26.785   1.862   1.601
   78    HD1  TRP   8           HD1      TRP   8  28.547   0.358  -1.400
   79    HE1  TRP   8           HE1      TRP   8  28.138   1.869  -3.450
   80    HE3  TRP   8           HE3      TRP   8  26.390   4.232   0.982
   81    HZ2  TRP   8           HZ2      TRP   8  27.021   4.434  -3.952
   82    HZ3  TRP   8           HZ3      TRP   8  25.668   6.190  -0.305
   83    HH2  TRP   8           HH2      TRP   8  25.983   6.301  -2.729
   84    HA   PRO   9           HA       PRO   9  30.859   3.615  -1.531
   85   1HB   PRO   9           HB2      PRO   9  32.550   5.278   0.144
   86   2HB   PRO   9           HB1      PRO   9  31.408   5.766  -1.110
   87   1HG   PRO   9           HG2      PRO   9  31.020   5.567   1.806
   88   2HG   PRO   9           HG1      PRO   9  30.126   6.527   0.612
   89   1HD   PRO   9           HD2      PRO   9  29.016   4.390   1.742
   90   2HD   PRO   9           HD1      PRO   9  28.749   4.747   0.037
   91    H    PHE  10           HN       PHE  10  32.285   2.702   1.562
   92    HA   PHE  10           HA       PHE  10  34.834   2.030   0.380
   93   1HB   PHE  10           HB2      PHE  10  33.824   1.525   3.184
   94   2HB   PHE  10           HB1      PHE  10  35.494   1.402   2.640
   95    HD1  PHE  10           HD1      PHE  10  36.211   3.682   1.283
   96    HD2  PHE  10           HD2      PHE  10  33.376   3.375   4.443
   97    HE1  PHE  10           HE1      PHE  10  36.561   6.056   1.823
   98    HE2  PHE  10           HE2      PHE  10  33.721   5.749   4.988
   99    HZ   PHE  10           HZ       PHE  10  35.316   7.093   3.677
  100    H    LEU  11           HN       LEU  11  31.999   0.284   1.601
  101    HA   LEU  11           HA       LEU  11  33.208  -2.294   1.419
  102   1HB   LEU  11           HB2      LEU  11  30.842  -3.143   1.514
  103   2HB   LEU  11           HB1      LEU  11  31.340  -2.125   2.853
  104    HG   LEU  11           HG       LEU  11  30.192  -0.219   1.727
  105   1HD1  LEU  11          HD11      LEU  11  28.336  -1.127   0.108
  106   2HD1  LEU  11          HD12      LEU  11  29.543  -2.371  -0.210
  107   3HD1  LEU  11          HD13      LEU  11  29.930  -0.676  -0.496
  108   1HD2  LEU  11          HD21      LEU  11  28.855  -2.590   2.859
  109   2HD2  LEU  11          HD22      LEU  11  27.826  -1.382   2.089
  110   3HD2  LEU  11          HD23      LEU  11  28.880  -0.920   3.425
  111    H    ARG  12           HN       ARG  12  32.057  -0.166  -0.964
  112    HA   ARG  12           HA       ARG  12  31.365  -2.251  -2.857
  113   1HB   ARG  12           HB2      ARG  12  31.018  -0.349  -4.430
  114   2HB   ARG  12           HB1      ARG  12  30.058  -0.239  -2.961
  115   1HG   ARG  12           HG2      ARG  12  31.336   1.504  -2.107
  116   2HG   ARG  12           HG1      ARG  12  32.692   1.163  -3.183
  117   1HD   ARG  12           HD2      ARG  12  30.011   2.303  -3.955
  118   2HD   ARG  12           HD1      ARG  12  31.552   3.158  -3.923
  119    HE   ARG  12           HE       ARG  12  32.030   1.130  -5.634
  120   1HH1  ARG  12          HH11      ARG  12  29.484   3.511  -5.445
  121   2HH1  ARG  12          HH12      ARG  12  29.217   3.543  -7.156
  122   1HH2  ARG  12          HH21      ARG  12  31.679   1.171  -7.884
  123   2HH2  ARG  12          HH22      ARG  12  30.462   2.214  -8.540
  124    H    ARG  13           HN       ARG  13  34.003   0.003  -2.258
  125    HA   ARG  13           HA       ARG  13  35.459  -1.093  -4.528
  126   1HB   ARG  13           HB2      ARG  13  35.468   1.485  -3.121
  127   2HB   ARG  13           HB1      ARG  13  37.067   0.881  -3.537
  128   1HG   ARG  13           HG2      ARG  13  34.803   1.201  -5.495
  129   2HG   ARG  13           HG1      ARG  13  36.093   2.379  -5.244
  130   1HD   ARG  13           HD2      ARG  13  37.031  -0.356  -5.718
  131   2HD   ARG  13           HD1      ARG  13  36.143   0.346  -7.069
  132    HE   ARG  13           HE       ARG  13  38.016   2.220  -6.157
  133   1HH1  ARG  13          HH11      ARG  13  37.917  -0.875  -7.766
  134   2HH1  ARG  13          HH12      ARG  13  39.400  -0.618  -8.622
  135   1HH2  ARG  13          HH21      ARG  13  39.966   2.560  -7.283
  136   2HH2  ARG  13          HH22      ARG  13  40.564   1.332  -8.347
  Start of MODEL   12
    1   1H    VAL   1           HT1      VAL   1  18.071  -5.990  -4.690
    2   2H    VAL   1           HT2      VAL   1  19.692  -6.041  -5.252
    3   3H    VAL   1           HT3      VAL   1  18.397  -5.917  -6.371
    4    HA   VAL   1           HA       VAL   1  19.295  -3.823  -6.239
    5    HB   VAL   1           HB       VAL   1  16.838  -3.890  -6.122
    6   1HG1  VAL   1          HG11      VAL   1  16.393  -5.061  -4.125
    7   2HG1  VAL   1          HG12      VAL   1  15.792  -3.423  -3.863
    8   3HG1  VAL   1          HG13      VAL   1  17.330  -3.922  -3.156
    9   1HG2  VAL   1          HG21      VAL   1  17.015  -1.679  -6.212
   10   2HG2  VAL   1          HG22      VAL   1  18.525  -1.733  -5.301
   11   3HG2  VAL   1          HG23      VAL   1  16.985  -1.622  -4.449
   12    H    ARG   2           HN       ARG   2  20.453  -2.263  -5.191
   13    HA   ARG   2           HA       ARG   2  21.458  -2.981  -2.550
   14   1HB   ARG   2           HB2      ARG   2  22.576  -1.765  -4.863
   15   2HB   ARG   2           HB1      ARG   2  22.660  -0.590  -3.559
   16   1HG   ARG   2           HG2      ARG   2  23.542  -3.379  -3.020
   17   2HG   ARG   2           HG1      ARG   2  24.590  -2.319  -3.966
   18   1HD   ARG   2           HD2      ARG   2  24.140  -0.627  -2.030
   19   2HD   ARG   2           HD1      ARG   2  23.711  -2.075  -1.121
   20    HE   ARG   2           HE       ARG   2  26.329  -1.210  -1.815
   21   1HH1  ARG   2          HH11      ARG   2  24.386  -4.070  -1.340
   22   2HH1  ARG   2          HH12      ARG   2  25.737  -5.070  -0.920
   23   1HH2  ARG   2          HH21      ARG   2  28.107  -2.524  -1.264
   24   2HH2  ARG   2          HH22      ARG   2  27.848  -4.192  -0.876
   25    H    ARG   3           HN       ARG   3  21.940  -1.080  -1.061
   26    HA   ARG   3           HA       ARG   3  19.855   0.968  -1.144
   27   1HB   ARG   3           HB2      ARG   3  19.167  -1.103   0.224
   28   2HB   ARG   3           HB1      ARG   3  20.371  -0.571   1.390
   29   1HG   ARG   3           HG2      ARG   3  18.590   1.578   0.599
   30   2HG   ARG   3           HG1      ARG   3  17.725   0.202   1.288
   31   1HD   ARG   3           HD2      ARG   3  18.588   0.525   3.348
   32   2HD   ARG   3           HD1      ARG   3  20.163   1.012   2.724
   33    HE   ARG   3           HE       ARG   3  19.506   3.182   2.932
   34   1HH1  ARG   3          HH11      ARG   3  16.645   1.187   2.800
   35   2HH1  ARG   3          HH12      ARG   3  15.561   2.504   3.096
   36   1HH2  ARG   3          HH21      ARG   3  18.081   4.915   3.323
   37   2HH2  ARG   3          HH22      ARG   3  16.376   4.620   3.392
   38    H    PHE   4           HN       PHE   4  21.986   2.011  -1.771
   39    HA   PHE   4           HA       PHE   4  24.212   2.422  -0.438
   40   1HB   PHE   4           HB2      PHE   4  24.384   4.487  -1.493
   41   2HB   PHE   4           HB1      PHE   4  23.267   3.599  -2.503
   42    HD1  PHE   4           HD1      PHE   4  20.720   3.916  -1.798
   43    HD2  PHE   4           HD2      PHE   4  23.857   6.669  -0.969
   44    HE1  PHE   4           HE1      PHE   4  19.069   5.728  -1.585
   45    HE2  PHE   4           HE2      PHE   4  22.212   8.486  -0.755
   46    HZ   PHE   4           HZ       PHE   4  19.814   8.016  -1.062
   47    HA   PRO   5           HA       PRO   5  22.529   3.666   3.600
   48   1HB   PRO   5           HB2      PRO   5  24.701   2.859   5.012
   49   2HB   PRO   5           HB1      PRO   5  23.438   1.752   4.487
   50   1HG   PRO   5           HG2      PRO   5  26.097   2.296   3.244
   51   2HG   PRO   5           HG1      PRO   5  25.304   0.739   3.546
   52   1HD   PRO   5           HD2      PRO   5  25.274   1.923   1.115
   53   2HD   PRO   5           HD1      PRO   5  23.925   0.939   1.707
   54    H    TRP   6           HN       TRP   6  24.674   4.481   5.383
   55    HA   TRP   6           HA       TRP   6  25.586   6.923   4.024
   56   1HB   TRP   6           HB2      TRP   6  25.562   7.864   6.463
   57   2HB   TRP   6           HB1      TRP   6  24.055   7.781   5.560
   58    HD1  TRP   6           HD1      TRP   6  22.975   4.984   6.051
   59    HE1  TRP   6           HE1      TRP   6  22.378   4.128   8.407
   60    HE3  TRP   6           HE3      TRP   6  25.829   8.191   8.829
   61    HZ2  TRP   6           HZ2      TRP   6  23.030   4.736  11.085
   62    HZ3  TRP   6           HZ3      TRP   6  25.784   7.988  11.281
   63    HH2  TRP   6           HH2      TRP   6  24.413   6.297  12.384
   64    H    TRP   7           HN       TRP   7  26.638   4.121   4.722
   65    HA   TRP   7           HA       TRP   7  29.242   5.025   5.700
   66   1HB   TRP   7           HB2      TRP   7  29.433   3.014   7.076
   67   2HB   TRP   7           HB1      TRP   7  28.020   3.952   7.551
   68    HD1  TRP   7           HD1      TRP   7  25.641   2.863   7.196
   69    HE1  TRP   7           HE1      TRP   7  24.876   0.471   6.634
   70    HE3  TRP   7           HE3      TRP   7  30.122   0.903   5.703
   71    HZ2  TRP   7           HZ2      TRP   7  26.017  -1.926   5.683
   72    HZ3  TRP   7           HZ3      TRP   7  30.199  -1.448   4.982
   73    HH2  TRP   7           HH2      TRP   7  28.188  -2.833   4.973
   74    H    TRP   8           HN       TRP   8  27.603   3.764   3.168
   75    HA   TRP   8           HA       TRP   8  29.219   1.565   2.435
   76   1HB   TRP   8           HB2      TRP   8  27.751   1.339   0.727
   77   2HB   TRP   8           HB1      TRP   8  26.827   2.537   1.619
   78    HD1  TRP   8           HD1      TRP   8  29.017   2.189  -1.457
   79    HE1  TRP   8           HE1      TRP   8  28.632   4.226  -2.989
   80    HE3  TRP   8           HE3      TRP   8  26.218   4.940   1.696
   81    HZ2  TRP   8           HZ2      TRP   8  27.281   6.721  -2.830
   82    HZ3  TRP   8           HZ3      TRP   8  25.399   7.138   0.978
   83    HH2  TRP   8           HH2      TRP   8  25.926   8.023  -1.242
   84    HA   PRO   9           HA       PRO   9  30.944   5.496  -0.303
   85   1HB   PRO   9           HB2      PRO   9  32.277   6.672   1.993
   86   2HB   PRO   9           HB1      PRO   9  31.208   7.439   0.818
   87   1HG   PRO   9           HG2      PRO   9  30.579   6.301   3.465
   88   2HG   PRO   9           HG1      PRO   9  29.696   7.515   2.520
   89   1HD   PRO   9           HD2      PRO   9  28.736   5.049   2.801
   90   2HD   PRO   9           HD1      PRO   9  28.584   5.904   1.268
   91    H    PHE  10           HN       PHE  10  32.175   3.769   2.516
   92    HA   PHE  10           HA       PHE  10  34.879   3.699   1.499
   93   1HB   PHE  10           HB2      PHE  10  33.697   2.260   3.878
   94   2HB   PHE  10           HB1      PHE  10  35.409   2.463   3.524
   95    HD1  PHE  10           HD1      PHE  10  32.629   3.765   5.260
   96    HD2  PHE  10           HD2      PHE  10  36.249   4.913   3.338
   97    HE1  PHE  10           HE1      PHE  10  32.636   5.868   6.537
   98    HE2  PHE  10           HE2      PHE  10  36.263   7.018   4.612
   99    HZ   PHE  10           HZ       PHE  10  34.455   7.497   6.215
  100    H    LEU  11           HN       LEU  11  32.163   1.434   1.810
  101    HA   LEU  11           HA       LEU  11  33.653  -0.855   1.006
  102   1HB   LEU  11           HB2      LEU  11  31.397  -1.859   0.521
  103   2HB   LEU  11           HB1      LEU  11  31.632  -1.276   2.159
  104    HG   LEU  11           HG       LEU  11  30.409   0.795   1.519
  105   1HD1  LEU  11          HD11      LEU  11  28.868   0.379  -0.538
  106   2HD1  LEU  11          HD12      LEU  11  30.174  -0.689  -1.050
  107   3HD1  LEU  11          HD13      LEU  11  30.494   1.022  -0.767
  108   1HD2  LEU  11          HD21      LEU  11  29.228  -1.900   1.670
  109   2HD2  LEU  11          HD22      LEU  11  28.161  -0.590   1.165
  110   3HD2  LEU  11          HD23      LEU  11  28.998  -0.499   2.715
  111    H    ARG  12           HN       ARG  12  33.039  -2.125  -1.004
  112    HA   ARG  12           HA       ARG  12  32.123  -0.833  -3.327
  113   1HB   ARG  12           HB2      ARG  12  34.181   0.472  -3.124
  114   2HB   ARG  12           HB1      ARG  12  35.130  -1.007  -3.060
  115   1HG   ARG  12           HG2      ARG  12  33.500  -1.029  -5.409
  116   2HG   ARG  12           HG1      ARG  12  34.393   0.491  -5.322
  117   1HD   ARG  12           HD2      ARG  12  36.422  -1.024  -4.767
  118   2HD   ARG  12           HD1      ARG  12  35.433  -2.314  -5.452
  119    HE   ARG  12           HE       ARG  12  36.737  -0.181  -6.875
  120   1HH1  ARG  12          HH11      ARG  12  34.142  -2.514  -6.956
  121   2HH1  ARG  12          HH12      ARG  12  34.043  -2.529  -8.685
  122   1HH2  ARG  12          HH21      ARG  12  36.608  -0.199  -9.148
  123   2HH2  ARG  12          HH22      ARG  12  35.443  -1.216  -9.930
  124    H    ARG  13           HN       ARG  13  31.423  -2.426  -4.587
  125    HA   ARG  13           HA       ARG  13  31.898  -5.132  -4.065
  126   1HB   ARG  13           HB2      ARG  13  30.976  -3.955  -6.691
  127   2HB   ARG  13           HB1      ARG  13  30.695  -5.591  -6.111
  128   1HG   ARG  13           HG2      ARG  13  28.757  -4.880  -5.310
  129   2HG   ARG  13           HG1      ARG  13  29.664  -3.949  -4.116
  130   1HD   ARG  13           HD2      ARG  13  29.784  -2.365  -6.363
  131   2HD   ARG  13           HD1      ARG  13  28.162  -3.051  -6.449
  132    HE   ARG  13           HE       ARG  13  28.832  -2.010  -3.858
  133   1HH1  ARG  13          HH11      ARG  13  27.586  -1.215  -7.020
  134   2HH1  ARG  13          HH12      ARG  13  26.721   0.179  -6.466
  135   1HH2  ARG  13          HH21      ARG  13  27.694  -0.176  -3.128
  136   2HH2  ARG  13          HH22      ARG  13  26.783   0.769  -4.258
  Start of MODEL   13
    1   1H    VAL   1           HT1      VAL   1  17.172  -5.071  -5.377
    2   2H    VAL   1           HT2      VAL   1  15.793  -4.062  -5.533
    3   3H    VAL   1           HT3      VAL   1  16.632  -4.147  -4.038
    4    HA   VAL   1           HA       VAL   1  18.017  -3.307  -6.461
    5    HB   VAL   1           HB       VAL   1  17.484  -0.931  -5.704
    6   1HG1  VAL   1          HG11      VAL   1  15.689  -2.790  -7.161
    7   2HG1  VAL   1          HG12      VAL   1  16.545  -1.358  -7.732
    8   3HG1  VAL   1          HG13      VAL   1  15.069  -1.183  -6.783
    9   1HG2  VAL   1          HG21      VAL   1  15.785  -0.478  -4.250
   10   2HG2  VAL   1          HG22      VAL   1  16.346  -2.004  -3.565
   11   3HG2  VAL   1          HG23      VAL   1  14.926  -1.975  -4.612
   12    H    ARG   2           HN       ARG   2  19.436  -1.332  -5.607
   13    HA   ARG   2           HA       ARG   2  21.308  -2.420  -3.833
   14   1HB   ARG   2           HB2      ARG   2  21.075  -0.094  -5.451
   15   2HB   ARG   2           HB1      ARG   2  21.534   0.433  -3.837
   16   1HG   ARG   2           HG2      ARG   2  23.600   0.072  -4.681
   17   2HG   ARG   2           HG1      ARG   2  23.268  -1.562  -4.102
   18   1HD   ARG   2           HD2      ARG   2  22.163  -1.457  -6.662
   19   2HD   ARG   2           HD1      ARG   2  23.703  -0.609  -6.795
   20    HE   ARG   2           HE       ARG   2  24.333  -2.869  -5.435
   21   1HH1  ARG   2          HH11      ARG   2  22.690  -2.251  -8.450
   22   2HH1  ARG   2          HH12      ARG   2  23.201  -3.738  -9.178
   23   1HH2  ARG   2          HH21      ARG   2  25.006  -4.825  -6.388
   24   2HH2  ARG   2          HH22      ARG   2  24.515  -5.198  -8.007
   25    H    ARG   3           HN       ARG   3  22.083  -0.744  -1.958
   26    HA   ARG   3           HA       ARG   3  19.858   0.131  -0.323
   27   1HB   ARG   3           HB2      ARG   3  20.253  -2.388   0.053
   28   2HB   ARG   3           HB1      ARG   3  21.736  -1.898   0.862
   29   1HG   ARG   3           HG2      ARG   3  19.605  -0.329   1.896
   30   2HG   ARG   3           HG1      ARG   3  19.106  -2.021   1.905
   31   1HD   ARG   3           HD2      ARG   3  21.704  -2.121   2.822
   32   2HD   ARG   3           HD1      ARG   3  21.077  -0.641   3.547
   33    HE   ARG   3           HE       ARG   3  19.263  -2.813   3.855
   34   1HH1  ARG   3          HH11      ARG   3  22.208  -1.443   5.131
   35   2HH1  ARG   3          HH12      ARG   3  21.995  -2.134   6.704
   36   1HH2  ARG   3          HH21      ARG   3  18.982  -3.723   5.924
   37   2HH2  ARG   3          HH22      ARG   3  20.165  -3.429   7.154
   38    H    PHE   4           HN       PHE   4  22.197   1.323  -1.600
   39    HA   PHE   4           HA       PHE   4  24.410   1.871  -0.289
   40   1HB   PHE   4           HB2      PHE   4  24.478   3.905  -1.402
   41   2HB   PHE   4           HB1      PHE   4  23.374   2.957  -2.371
   42    HD1  PHE   4           HD1      PHE   4  20.832   3.205  -1.648
   43    HD2  PHE   4           HD2      PHE   4  23.883   6.070  -0.885
   44    HE1  PHE   4           HE1      PHE   4  19.124   4.963  -1.439
   45    HE2  PHE   4           HE2      PHE   4  22.181   7.833  -0.675
   46    HZ   PHE   4           HZ       PHE   4  19.797   7.281  -0.951
   47    HA   PRO   5           HA       PRO   5  22.690   3.104   3.739
   48   1HB   PRO   5           HB2      PRO   5  24.917   2.457   5.146
   49   2HB   PRO   5           HB1      PRO   5  23.719   1.264   4.652
   50   1HG   PRO   5           HG2      PRO   5  26.333   1.945   3.379
   51   2HG   PRO   5           HG1      PRO   5  25.637   0.349   3.716
   52   1HD   PRO   5           HD2      PRO   5  25.519   1.483   1.264
   53   2HD   PRO   5           HD1      PRO   5  24.237   0.430   1.885
   54    H    TRP   6           HN       TRP   6  24.844   4.062   5.474
   55    HA   TRP   6           HA       TRP   6  25.574   6.538   4.068
   56   1HB   TRP   6           HB2      TRP   6  25.526   7.517   6.489
   57   2HB   TRP   6           HB1      TRP   6  24.012   7.324   5.613
   58    HD1  TRP   6           HD1      TRP   6  23.111   4.482   6.168
   59    HE1  TRP   6           HE1      TRP   6  22.616   3.625   8.548
   60    HE3  TRP   6           HE3      TRP   6  25.827   7.890   8.842
   61    HZ2  TRP   6           HZ2      TRP   6  23.288   4.307  11.204
   62    HZ3  TRP   6           HZ3      TRP   6  25.847   7.719  11.297
   63    HH2  TRP   6           HH2      TRP   6  24.603   5.964  12.451
   64    H    TRP   7           HN       TRP   7  26.762   3.785   4.911
   65    HA   TRP   7           HA       TRP   7  29.334   4.866   5.810
   66   1HB   TRP   7           HB2      TRP   7  29.656   2.861   7.180
   67   2HB   TRP   7           HB1      TRP   7  28.203   3.724   7.675
   68    HD1  TRP   7           HD1      TRP   7  25.881   2.512   7.358
   69    HE1  TRP   7           HE1      TRP   7  25.232   0.084   6.806
   70    HE3  TRP   7           HE3      TRP   7  30.433   0.792   5.790
   71    HZ2  TRP   7           HZ2      TRP   7  26.483  -2.250   5.834
   72    HZ3  TRP   7           HZ3      TRP   7  30.622  -1.552   5.066
   73    HH2  TRP   7           HH2      TRP   7  28.686  -3.042   5.088
   74    H    TRP   8           HN       TRP   8  27.747   3.506   3.299
   75    HA   TRP   8           HA       TRP   8  29.473   1.404   2.539
   76   1HB   TRP   8           HB2      TRP   8  28.004   1.112   0.842
   77   2HB   TRP   8           HB1      TRP   8  27.026   2.258   1.745
   78    HD1  TRP   8           HD1      TRP   8  29.223   2.046  -1.344
   79    HE1  TRP   8           HE1      TRP   8  28.727   4.073  -2.856
   80    HE3  TRP   8           HE3      TRP   8  26.285   4.613   1.836
   81    HZ2  TRP   8           HZ2      TRP   8  27.245   6.489  -2.675
   82    HZ3  TRP   8           HZ3      TRP   8  25.350   6.770   1.139
   83    HH2  TRP   8           HH2      TRP   8  25.823   7.702  -1.073
   84    HA   PRO   9           HA       PRO   9  30.964   5.438  -0.186
   85   1HB   PRO   9           HB2      PRO   9  32.248   6.675   2.105
   86   2HB   PRO   9           HB1      PRO   9  31.125   7.388   0.945
   87   1HG   PRO   9           HG2      PRO   9  30.586   6.197   3.589
   88   2HG   PRO   9           HG1      PRO   9  29.629   7.370   2.665
   89   1HD   PRO   9           HD2      PRO   9  28.805   4.855   2.931
   90   2HD   PRO   9           HD1      PRO   9  28.597   5.713   1.405
   91    H    PHE  10           HN       PHE  10  32.303   3.786   2.626
   92    HA   PHE  10           HA       PHE  10  35.006   3.861   1.629
   93   1HB   PHE  10           HB2      PHE  10  33.905   2.240   3.929
   94   2HB   PHE  10           HB1      PHE  10  35.592   2.643   3.626
   95    HD1  PHE  10           HD1      PHE  10  32.751   3.491   5.464
   96    HD2  PHE  10           HD2      PHE  10  36.068   5.241   3.455
   97    HE1  PHE  10           HE1      PHE  10  32.505   5.520   6.834
   98    HE2  PHE  10           HE2      PHE  10  35.829   7.273   4.821
   99    HZ   PHE  10           HZ       PHE  10  34.046   7.414   6.514
  100    H    LEU  11           HN       LEU  11  32.417   1.445   1.870
  101    HA   LEU  11           HA       LEU  11  34.036  -0.722   0.954
  102   1HB   LEU  11           HB2      LEU  11  31.841  -1.866   0.532
  103   2HB   LEU  11           HB1      LEU  11  32.087  -1.301   2.173
  104    HG   LEU  11           HG       LEU  11  30.706   0.697   1.609
  105   1HD1  LEU  11          HD11      LEU  11  30.459  -0.779  -0.967
  106   2HD1  LEU  11          HD12      LEU  11  30.714   0.942  -0.683
  107   3HD1  LEU  11          HD13      LEU  11  29.129   0.226  -0.396
  108   1HD2  LEU  11          HD21      LEU  11  29.148  -1.817   1.159
  109   2HD2  LEU  11          HD22      LEU  11  28.669  -0.360   2.029
  110   3HD2  LEU  11          HD23      LEU  11  29.880  -1.440   2.718
  111    H    ARG  12           HN       ARG  12  33.260  -1.983  -1.075
  112    HA   ARG  12           HA       ARG  12  32.256  -0.596  -3.304
  113   1HB   ARG  12           HB2      ARG  12  34.500   0.561  -2.959
  114   2HB   ARG  12           HB1      ARG  12  35.246  -0.959  -3.436
  115   1HG   ARG  12           HG2      ARG  12  35.174   0.440  -5.351
  116   2HG   ARG  12           HG1      ARG  12  33.963  -0.824  -5.576
  117   1HD   ARG  12           HD2      ARG  12  32.236   0.629  -5.476
  118   2HD   ARG  12           HD1      ARG  12  33.021   1.642  -4.264
  119    HE   ARG  12           HE       ARG  12  34.224   1.813  -6.868
  120   1HH1  ARG  12          HH11      ARG  12  31.709   3.055  -4.792
  121   2HH1  ARG  12          HH12      ARG  12  31.587   4.564  -5.632
  122   1HH2  ARG  12          HH21      ARG  12  34.065   3.797  -7.975
  123   2HH2  ARG  12          HH22      ARG  12  32.925   4.985  -7.440
  124    H    ARG  13           HN       ARG  13  31.979  -1.937  -5.078
  125    HA   ARG  13           HA       ARG  13  31.916  -4.694  -4.600
  126   1HB   ARG  13           HB2      ARG  13  30.901  -2.997  -6.522
  127   2HB   ARG  13           HB1      ARG  13  32.051  -3.967  -7.433
  128   1HG   ARG  13           HG2      ARG  13  29.732  -4.969  -5.797
  129   2HG   ARG  13           HG1      ARG  13  29.889  -4.991  -7.554
  130   1HD   ARG  13           HD2      ARG  13  31.966  -6.420  -7.184
  131   2HD   ARG  13           HD1      ARG  13  31.409  -6.600  -5.521
  132    HE   ARG  13           HE       ARG  13  29.425  -7.261  -7.497
  133   1HH1  ARG  13          HH11      ARG  13  32.095  -8.464  -5.600
  134   2HH1  ARG  13          HH12      ARG  13  31.577 -10.114  -5.687
  135   1HH2  ARG  13          HH21      ARG  13  28.742  -9.430  -7.614
  136   2HH2  ARG  13          HH22      ARG  13  29.674 -10.663  -6.831
  Start of MODEL   14
    1   1H    VAL   1           HT1      VAL   1  20.256  -2.164  -8.565
    2   2H    VAL   1           HT2      VAL   1  19.033  -2.902  -7.612
    3   3H    VAL   1           HT3      VAL   1  20.681  -3.040  -7.155
    4    HA   VAL   1           HA       VAL   1  20.619  -0.510  -7.110
    5    HB   VAL   1           HB       VAL   1  17.715  -1.137  -6.572
    6   1HG1  VAL   1          HG11      VAL   1  19.282   1.436  -6.676
    7   2HG1  VAL   1          HG12      VAL   1  18.499   0.715  -5.269
    8   3HG1  VAL   1          HG13      VAL   1  17.522   1.348  -6.593
    9   1HG2  VAL   1          HG21      VAL   1  19.110  -0.346  -9.055
   10   2HG2  VAL   1          HG22      VAL   1  17.615   0.514  -8.682
   11   3HG2  VAL   1          HG23      VAL   1  17.608  -1.244  -8.831
   12    H    ARG   2           HN       ARG   2  21.978  -1.129  -5.435
   13    HA   ARG   2           HA       ARG   2  21.053  -2.549  -3.135
   14   1HB   ARG   2           HB2      ARG   2  23.562  -0.983  -3.726
   15   2HB   ARG   2           HB1      ARG   2  23.268  -1.726  -2.159
   16   1HG   ARG   2           HG2      ARG   2  22.832  -3.856  -3.681
   17   2HG   ARG   2           HG1      ARG   2  23.909  -2.974  -4.766
   18   1HD   ARG   2           HD2      ARG   2  25.339  -4.315  -3.494
   19   2HD   ARG   2           HD1      ARG   2  25.450  -2.727  -2.743
   20    HE   ARG   2           HE       ARG   2  24.124  -5.093  -1.644
   21   1HH1  ARG   2          HH11      ARG   2  25.052  -1.740  -1.270
   22   2HH1  ARG   2          HH12      ARG   2  24.763  -1.728   0.436
   23   1HH2  ARG   2          HH21      ARG   2  23.744  -5.064   0.596
   24   2HH2  ARG   2          HH22      ARG   2  24.020  -3.609   1.493
   25    H    ARG   3           HN       ARG   3  20.600  -1.834  -1.121
   26    HA   ARG   3           HA       ARG   3  19.395   0.761  -0.954
   27   1HB   ARG   3           HB2      ARG   3  18.334  -1.153   0.078
   28   2HB   ARG   3           HB1      ARG   3  19.756  -1.450   1.066
   29   1HG   ARG   3           HG2      ARG   3  19.235   0.177   2.552
   30   2HG   ARG   3           HG1      ARG   3  18.513   1.218   1.325
   31   1HD   ARG   3           HD2      ARG   3  16.459   0.399   1.679
   32   2HD   ARG   3           HD1      ARG   3  17.039  -1.265   1.765
   33    HE   ARG   3           HE       ARG   3  17.848  -0.239   4.119
   34   1HH1  ARG   3          HH11      ARG   3  14.763  -0.224   2.486
   35   2HH1  ARG   3          HH12      ARG   3  13.846  -0.197   3.955
   36   1HH2  ARG   3          HH21      ARG   3  16.643  -0.204   6.050
   37   2HH2  ARG   3          HH22      ARG   3  14.913  -0.184   5.977
   38    H    PHE   4           HN       PHE   4  21.356   2.023  -1.291
   39    HA   PHE   4           HA       PHE   4  23.671   2.156  -0.055
   40   1HB   PHE   4           HB2      PHE   4  23.715   4.432  -0.536
   41   2HB   PHE   4           HB1      PHE   4  22.538   3.797  -1.662
   42    HD1  PHE   4           HD1      PHE   4  23.155   6.545   0.174
   43    HD2  PHE   4           HD2      PHE   4  20.083   3.641  -0.302
   44    HE1  PHE   4           HE1      PHE   4  21.499   8.172   0.984
   45    HE2  PHE   4           HE2      PHE   4  18.419   5.264   0.505
   46    HZ   PHE   4           HZ       PHE   4  19.126   7.532   1.150
   47    HA   PRO   5           HA       PRO   5  22.260   2.189   4.266
   48   1HB   PRO   5           HB2      PRO   5  24.580   1.184   5.264
   49   2HB   PRO   5           HB1      PRO   5  23.320   0.177   4.561
   50   1HG   PRO   5           HG2      PRO   5  25.844   1.172   3.319
   51   2HG   PRO   5           HG1      PRO   5  25.129  -0.449   3.253
   52   1HD   PRO   5           HD2      PRO   5  24.864   1.324   1.231
   53   2HD   PRO   5           HD1      PRO   5  23.599   0.152   1.634
   54    H    TRP   6           HN       TRP   6  24.508   2.637   6.060
   55    HA   TRP   6           HA       TRP   6  25.183   5.412   5.361
   56   1HB   TRP   6           HB2      TRP   6  25.305   5.667   7.956
   57   2HB   TRP   6           HB1      TRP   6  23.736   5.715   7.164
   58    HD1  TRP   6           HD1      TRP   6  22.852   2.816   6.952
   59    HE1  TRP   6           HE1      TRP   6  22.499   1.326   9.024
   60    HE3  TRP   6           HE3      TRP   6  25.749   5.376  10.297
   61    HZ2  TRP   6           HZ2      TRP   6  23.337   1.250  11.720
   62    HZ3  TRP   6           HZ3      TRP   6  25.919   4.530  12.601
   63    HH2  TRP   6           HH2      TRP   6  24.738   2.510  13.296
   64    H    TRP   7           HN       TRP   7  26.411   2.569   5.266
   65    HA   TRP   7           HA       TRP   7  29.045   3.375   6.257
   66   1HB   TRP   7           HB2      TRP   7  29.444   1.077   7.014
   67   2HB   TRP   7           HB1      TRP   7  28.053   1.776   7.836
   68    HD1  TRP   7           HD1      TRP   7  25.643   0.780   7.244
   69    HE1  TRP   7           HE1      TRP   7  24.923  -1.456   6.193
   70    HE3  TRP   7           HE3      TRP   7  30.137  -0.688   5.298
   71    HZ2  TRP   7           HZ2      TRP   7  26.101  -3.561   4.735
   72    HZ3  TRP   7           HZ3      TRP   7  30.255  -2.828   4.090
   73    HH2  TRP   7           HH2      TRP   7  28.278  -4.235   3.815
   74    H    TRP   8           HN       TRP   8  27.270   2.725   3.587
   75    HA   TRP   8           HA       TRP   8  28.911   0.909   2.189
   76   1HB   TRP   8           HB2      TRP   8  27.348   1.082   0.554
   77   2HB   TRP   8           HB1      TRP   8  26.432   1.924   1.793
   78    HD1  TRP   8           HD1      TRP   8  28.411   2.585  -1.380
   79    HE1  TRP   8           HE1      TRP   8  27.830   4.944  -2.241
   80    HE3  TRP   8           HE3      TRP   8  25.741   4.158   2.582
   81    HZ2  TRP   8           HZ2      TRP   8  26.390   7.206  -1.299
   82    HZ3  TRP   8           HZ3      TRP   8  24.781   6.411   2.573
   83    HH2  TRP   8           HH2      TRP   8  25.101   7.920   0.673
   84    HA   PRO   9           HA       PRO   9  30.307   5.512   0.540
   85   1HB   PRO   9           HB2      PRO   9  31.697   6.136   3.009
   86   2HB   PRO   9           HB1      PRO   9  30.522   7.110   2.124
   87   1HG   PRO   9           HG2      PRO   9  30.108   5.272   4.394
   88   2HG   PRO   9           HG1      PRO   9  29.114   6.640   3.854
   89   1HD   PRO   9           HD2      PRO   9  28.285   4.141   3.497
   90   2HD   PRO   9           HD1      PRO   9  28.017   5.362   2.255
   91    H    PHE  10           HN       PHE  10  31.761   3.229   2.797
   92    HA   PHE  10           HA       PHE  10  34.420   3.566   1.745
   93   1HB   PHE  10           HB2      PHE  10  33.436   1.377   3.575
   94   2HB   PHE  10           HB1      PHE  10  35.093   1.931   3.360
   95    HD1  PHE  10           HD1      PHE  10  35.672   4.284   4.095
   96    HD2  PHE  10           HD2      PHE  10  32.048   2.338   5.183
   97    HE1  PHE  10           HE1      PHE  10  35.384   5.869   5.956
   98    HE2  PHE  10           HE2      PHE  10  31.753   3.919   7.045
   99    HZ   PHE  10           HZ       PHE  10  33.422   5.688   7.433
  100    H    LEU  11           HN       LEU  11  31.844   1.136   1.463
  101    HA   LEU  11           HA       LEU  11  33.445  -0.686  -0.050
  102   1HB   LEU  11           HB2      LEU  11  31.153  -1.645  -0.715
  103   2HB   LEU  11           HB1      LEU  11  31.644  -1.739   0.964
  104    HG   LEU  11           HG       LEU  11  30.279   0.403   1.291
  105   1HD1  LEU  11          HD11      LEU  11  29.106   1.270  -0.379
  106   2HD1  LEU  11          HD12      LEU  11  28.431  -0.297  -0.808
  107   3HD1  LEU  11          HD13      LEU  11  29.988   0.203  -1.466
  108   1HD2  LEU  11          HD21      LEU  11  29.221  -1.250   2.367
  109   2HD2  LEU  11          HD22      LEU  11  29.386  -2.374   1.019
  110   3HD2  LEU  11          HD23      LEU  11  28.099  -1.168   1.010
  111    H    ARG  12           HN       ARG  12  33.470  -1.100  -2.250
  112    HA   ARG  12           HA       ARG  12  32.015   0.629  -4.063
  113   1HB   ARG  12           HB2      ARG  12  34.306   1.688  -3.265
  114   2HB   ARG  12           HB1      ARG  12  34.973   0.589  -4.463
  115   1HG   ARG  12           HG2      ARG  12  34.607   2.214  -5.935
  116   2HG   ARG  12           HG1      ARG  12  32.901   1.779  -5.816
  117   1HD   ARG  12           HD2      ARG  12  33.984   3.630  -3.769
  118   2HD   ARG  12           HD1      ARG  12  33.784   4.260  -5.404
  119    HE   ARG  12           HE       ARG  12  31.407   3.046  -4.863
  120   1HH1  ARG  12          HH11      ARG  12  33.308   5.504  -3.273
  121   2HH1  ARG  12          HH12      ARG  12  31.932   6.304  -2.593
  122   1HH2  ARG  12          HH21      ARG  12  29.595   4.098  -3.968
  123   2HH2  ARG  12          HH22      ARG  12  29.824   5.506  -2.985
  124    H    ARG  13           HN       ARG  13  34.617  -1.768  -3.745
  125    HA   ARG  13           HA       ARG  13  33.340  -3.676  -5.362
  126   1HB   ARG  13           HB2      ARG  13  34.669  -1.656  -6.832
  127   2HB   ARG  13           HB1      ARG  13  35.658  -3.104  -6.957
  128   1HG   ARG  13           HG2      ARG  13  34.206  -4.110  -8.317
  129   2HG   ARG  13           HG1      ARG  13  32.819  -3.624  -7.342
  130   1HD   ARG  13           HD2      ARG  13  33.433  -1.251  -8.390
  131   2HD   ARG  13           HD1      ARG  13  34.082  -2.282  -9.665
  132    HE   ARG  13           HE       ARG  13  31.313  -1.840  -9.030
  133   1HH1  ARG  13          HH11      ARG  13  33.598  -4.023 -10.511
  134   2HH1  ARG  13          HH12      ARG  13  32.415  -4.766 -11.534
  135   1HH2  ARG  13          HH21      ARG  13  29.756  -2.816 -10.376
  136   2HH2  ARG  13          HH22      ARG  13  30.235  -4.080 -11.459
  Start of MODEL   15
    1   1H    VAL   1           HT1      VAL   1  20.437  -6.245  -4.003
    2   2H    VAL   1           HT2      VAL   1  19.205  -6.186  -5.196
    3   3H    VAL   1           HT3      VAL   1  18.818  -6.611  -3.580
    4    HA   VAL   1           HA       VAL   1  19.629  -4.011  -4.661
    5    HB   VAL   1           HB       VAL   1  17.239  -4.582  -4.745
    6   1HG1  VAL   1          HG11      VAL   1  16.953  -6.145  -3.005
    7   2HG1  VAL   1          HG12      VAL   1  16.030  -4.723  -2.518
    8   3HG1  VAL   1          HG13      VAL   1  17.608  -5.040  -1.797
    9   1HG2  VAL   1          HG21      VAL   1  17.777  -2.532  -2.603
   10   2HG2  VAL   1          HG22      VAL   1  16.404  -2.590  -3.706
   11   3HG2  VAL   1          HG23      VAL   1  18.020  -2.252  -4.327
   12    H    ARG   2           HN       ARG   2  19.838  -2.296  -3.070
   13    HA   ARG   2           HA       ARG   2  20.278  -2.973  -0.309
   14   1HB   ARG   2           HB2      ARG   2  22.496  -2.997  -2.165
   15   2HB   ARG   2           HB1      ARG   2  22.721  -1.745  -0.951
   16   1HG   ARG   2           HG2      ARG   2  22.301  -3.476   0.799
   17   2HG   ARG   2           HG1      ARG   2  22.307  -4.687  -0.485
   18   1HD   ARG   2           HD2      ARG   2  24.593  -3.842  -1.118
   19   2HD   ARG   2           HD1      ARG   2  24.566  -2.885   0.362
   20    HE   ARG   2           HE       ARG   2  24.980  -5.722   0.134
   21   1HH1  ARG   2          HH11      ARG   2  23.949  -3.139   2.244
   22   2HH1  ARG   2          HH12      ARG   2  24.310  -4.013   3.695
   23   1HH2  ARG   2          HH21      ARG   2  25.454  -6.871   2.041
   24   2HH2  ARG   2          HH22      ARG   2  25.164  -6.132   3.581
   25    H    ARG   3           HN       ARG   3  19.893  -1.316   0.941
   26    HA   ARG   3           HA       ARG   3  18.994   1.142  -0.140
   27   1HB   ARG   3           HB2      ARG   3  18.105   0.122   1.917
   28   2HB   ARG   3           HB1      ARG   3  19.649   0.395   2.711
   29   1HG   ARG   3           HG2      ARG   3  19.275   2.617   2.991
   30   2HG   ARG   3           HG1      ARG   3  18.315   2.753   1.516
   31   1HD   ARG   3           HD2      ARG   3  16.638   2.967   3.034
   32   2HD   ARG   3           HD1      ARG   3  16.666   1.208   2.915
   33    HE   ARG   3           HE       ARG   3  18.388   2.276   4.960
   34   1HH1  ARG   3          HH11      ARG   3  15.161   1.178   4.205
   35   2HH1  ARG   3          HH12      ARG   3  14.769   0.805   5.849
   36   1HH2  ARG   3          HH21      ARG   3  17.873   1.785   7.123
   37   2HH2  ARG   3          HH22      ARG   3  16.308   1.149   7.506
   38    H    PHE   4           HN       PHE   4  21.089   1.509  -1.339
   39    HA   PHE   4           HA       PHE   4  23.536   2.016  -0.520
   40   1HB   PHE   4           HB2      PHE   4  23.781   3.412  -2.348
   41   2HB   PHE   4           HB1      PHE   4  22.375   2.462  -2.774
   42    HD1  PHE   4           HD1      PHE   4  20.125   3.636  -1.655
   43    HD2  PHE   4           HD2      PHE   4  23.642   5.600  -3.023
   44    HE1  PHE   4           HE1      PHE   4  18.829   5.695  -2.016
   45    HE2  PHE   4           HE2      PHE   4  22.353   7.663  -3.388
   46    HZ   PHE   4           HZ       PHE   4  19.944   7.714  -2.882
   47    HA   PRO   5           HA       PRO   5  22.683   4.987   2.817
   48   1HB   PRO   5           HB2      PRO   5  24.933   4.425   4.218
   49   2HB   PRO   5           HB1      PRO   5  23.488   3.427   4.299
   50   1HG   PRO   5           HG2      PRO   5  25.971   3.010   2.696
   51   2HG   PRO   5           HG1      PRO   5  25.060   1.840   3.669
   52   1HD   PRO   5           HD2      PRO   5  24.795   2.000   0.980
   53   2HD   PRO   5           HD1      PRO   5  23.452   1.545   2.044
   54    H    TRP   6           HN       TRP   6  25.259   5.973   3.876
   55    HA   TRP   6           HA       TRP   6  26.170   7.549   1.570
   56   1HB   TRP   6           HB2      TRP   6  26.683   9.326   3.414
   57   2HB   TRP   6           HB1      TRP   6  25.042   9.175   2.802
   58    HD1  TRP   6           HD1      TRP   6  23.763   6.990   4.494
   59    HE1  TRP   6           HE1      TRP   6  23.494   7.211   7.047
   60    HE3  TRP   6           HE3      TRP   6  27.381  10.489   5.398
   61    HZ2  TRP   6           HZ2      TRP   6  24.659   8.675   9.161
   62    HZ3  TRP   6           HZ3      TRP   6  27.739  11.247   7.711
   63    HH2  TRP   6           HH2      TRP   6  26.405  10.358   9.553
   64    H    TRP   7           HN       TRP   7  26.963   5.118   3.400
   65    HA   TRP   7           HA       TRP   7  29.796   5.852   3.573
   66   1HB   TRP   7           HB2      TRP   7  29.970   4.423   5.572
   67   2HB   TRP   7           HB1      TRP   7  28.830   5.743   5.820
   68    HD1  TRP   7           HD1      TRP   7  26.225   5.105   5.972
   69    HE1  TRP   7           HE1      TRP   7  25.045   2.893   6.552
   70    HE3  TRP   7           HE3      TRP   7  30.157   1.897   5.347
   71    HZ2  TRP   7           HZ2      TRP   7  25.693   0.154   6.722
   72    HZ3  TRP   7           HZ3      TRP   7  29.793  -0.504   5.739
   73    HH2  TRP   7           HH2      TRP   7  27.606  -1.356   6.414
   74    H    TRP   8           HN       TRP   8  27.617   4.062   1.936
   75    HA   TRP   8           HA       TRP   8  28.807   1.498   1.869
   76   1HB   TRP   8           HB2      TRP   8  27.046   0.985   0.548
   77   2HB   TRP   8           HB1      TRP   8  26.460   2.573   1.019
   78    HD1  TRP   8           HD1      TRP   8  28.074   0.769  -1.905
   79    HE1  TRP   8           HE1      TRP   8  27.714   2.164  -4.044
   80    HE3  TRP   8           HE3      TRP   8  26.149   4.914   0.239
   81    HZ2  TRP   8           HZ2      TRP   8  26.727   4.740  -4.707
   82    HZ3  TRP   8           HZ3      TRP   8  25.510   6.821  -1.184
   83    HH2  TRP   8           HH2      TRP   8  25.802   6.738  -3.609
   84    HA   PRO   9           HA       PRO   9  30.521   3.900  -2.282
   85   1HB   PRO   9           HB2      PRO   9  32.343   5.545  -0.731
   86   2HB   PRO   9           HB1      PRO   9  31.200   6.032  -1.984
   87   1HG   PRO   9           HG2      PRO   9  30.871   5.996   0.947
   88   2HG   PRO   9           HG1      PRO   9  30.006   6.950  -0.274
   89   1HD   PRO   9           HD2      PRO   9  28.793   4.945   0.977
   90   2HD   PRO   9           HD1      PRO   9  28.524   5.222  -0.743
   91    H    PHE  10           HN       PHE  10  32.008   3.043   0.813
   92    HA   PHE  10           HA       PHE  10  34.130   1.643  -0.680
   93   1HB   PHE  10           HB2      PHE  10  34.616   2.572   2.117
   94   2HB   PHE  10           HB1      PHE  10  35.762   2.321   0.805
   95    HD1  PHE  10           HD1      PHE  10  36.228   4.053  -0.786
   96    HD2  PHE  10           HD2      PHE  10  33.314   4.629   2.262
   97    HE1  PHE  10           HE1      PHE  10  36.216   6.468  -1.259
   98    HE2  PHE  10           HE2      PHE  10  33.296   7.045   1.793
   99    HZ   PHE  10           HZ       PHE  10  34.748   7.966   0.030
  100    H    LEU  11           HN       LEU  11  31.473   0.719   0.438
  101    HA   LEU  11           HA       LEU  11  32.369  -1.172   2.476
  102   1HB   LEU  11           HB2      LEU  11  30.242  -1.276   3.203
  103   2HB   LEU  11           HB1      LEU  11  30.104   0.246   2.352
  104    HG   LEU  11           HG       LEU  11  29.194  -2.463   1.378
  105   1HD1  LEU  11          HD11      LEU  11  27.040  -0.883   1.253
  106   2HD1  LEU  11          HD12      LEU  11  27.884  -0.110   2.595
  107   3HD1  LEU  11          HD13      LEU  11  27.463  -1.821   2.684
  108   1HD2  LEU  11          HD21      LEU  11  28.545  -0.011  -0.141
  109   2HD2  LEU  11          HD22      LEU  11  28.825  -1.656  -0.706
  110   3HD2  LEU  11          HD23      LEU  11  30.189  -0.622  -0.290
  111    H    ARG  12           HN       ARG  12  32.110  -1.065  -0.858
  112    HA   ARG  12           HA       ARG  12  31.807  -3.991  -1.023
  113   1HB   ARG  12           HB2      ARG  12  30.934  -1.778  -2.822
  114   2HB   ARG  12           HB1      ARG  12  31.388  -3.311  -3.553
  115   1HG   ARG  12           HG2      ARG  12  29.632  -3.744  -1.316
  116   2HG   ARG  12           HG1      ARG  12  28.917  -2.609  -2.462
  117   1HD   ARG  12           HD2      ARG  12  30.016  -5.339  -3.126
  118   2HD   ARG  12           HD1      ARG  12  28.310  -4.921  -2.985
  119    HE   ARG  12           HE       ARG  12  29.735  -3.323  -4.901
  120   1HH1  ARG  12          HH11      ARG  12  27.999  -6.308  -4.395
  121   2HH1  ARG  12          HH12      ARG  12  27.575  -6.490  -6.064
  122   1HH2  ARG  12          HH21      ARG  12  29.177  -3.560  -7.096
  123   2HH2  ARG  12          HH22      ARG  12  28.244  -4.931  -7.598
  124    H    ARG  13           HN       ARG  13  33.805  -1.253  -1.783
  125    HA   ARG  13           HA       ARG  13  36.043  -2.934  -2.308
  126   1HB   ARG  13           HB2      ARG  13  34.466  -2.193  -4.532
  127   2HB   ARG  13           HB1      ARG  13  35.924  -1.215  -4.609
  128   1HG   ARG  13           HG2      ARG  13  36.978  -2.938  -5.510
  129   2HG   ARG  13           HG1      ARG  13  36.774  -3.814  -3.992
  130   1HD   ARG  13           HD2      ARG  13  35.204  -5.155  -4.855
  131   2HD   ARG  13           HD1      ARG  13  34.371  -3.815  -5.642
  132    HE   ARG  13           HE       ARG  13  36.143  -5.653  -6.864
  133   1HH1  ARG  13          HH11      ARG  13  35.226  -2.286  -6.907
  134   2HH1  ARG  13          HH12      ARG  13  35.684  -2.053  -8.560
  135   1HH2  ARG  13          HH21      ARG  13  36.746  -5.348  -9.039
  136   2HH2  ARG  13          HH22      ARG  13  36.545  -3.791  -9.771
  Start of MODEL   16
    1   1H    VAL   1           HT1      VAL   1  17.045  -6.221   1.411
    2   2H    VAL   1           HT2      VAL   1  15.816  -6.561   0.262
    3   3H    VAL   1           HT3      VAL   1  15.667  -5.209   1.309
    4    HA   VAL   1           HA       VAL   1  17.640  -5.604  -0.836
    5    HB   VAL   1           HB       VAL   1  15.504  -3.489  -0.543
    6   1HG1  VAL   1          HG11      VAL   1  16.130  -3.557  -3.157
    7   2HG1  VAL   1          HG12      VAL   1  17.680  -4.028  -2.460
    8   3HG1  VAL   1          HG13      VAL   1  16.930  -2.503  -1.990
    9   1HG2  VAL   1          HG21      VAL   1  14.131  -5.238  -1.008
   10   2HG2  VAL   1          HG22      VAL   1  15.415  -6.195  -1.747
   11   3HG2  VAL   1          HG23      VAL   1  14.660  -4.884  -2.652
   12    H    ARG   2           HN       ARG   2  19.515  -4.626  -0.499
   13    HA   ARG   2           HA       ARG   2  20.135  -3.154   1.798
   14   1HB   ARG   2           HB2      ARG   2  21.504  -4.044  -0.577
   15   2HB   ARG   2           HB1      ARG   2  21.975  -2.392  -0.199
   16   1HG   ARG   2           HG2      ARG   2  21.967  -4.471   1.945
   17   2HG   ARG   2           HG1      ARG   2  23.307  -4.374   0.801
   18   1HD   ARG   2           HD2      ARG   2  23.560  -1.972   1.404
   19   2HD   ARG   2           HD1      ARG   2  22.326  -2.198   2.644
   20    HE   ARG   2           HE       ARG   2  24.509  -4.047   2.867
   21   1HH1  ARG   2          HH11      ARG   2  23.407  -0.836   3.679
   22   2HH1  ARG   2          HH12      ARG   2  24.452  -0.690   5.053
   23   1HH2  ARG   2          HH21      ARG   2  25.883  -3.856   4.674
   24   2HH2  ARG   2          HH22      ARG   2  25.857  -2.404   5.617
   25    H    ARG   3           HN       ARG   3  21.133  -0.914   1.691
   26    HA   ARG   3           HA       ARG   3  19.388   0.859   0.114
   27   1HB   ARG   3           HB2      ARG   3  18.867   0.736   2.571
   28   2HB   ARG   3           HB1      ARG   3  20.459   1.413   2.881
   29   1HG   ARG   3           HG2      ARG   3  19.139   3.287   2.967
   30   2HG   ARG   3           HG1      ARG   3  19.657   3.309   1.281
   31   1HD   ARG   3           HD2      ARG   3  17.306   1.715   1.483
   32   2HD   ARG   3           HD1      ARG   3  17.018   3.240   2.319
   33    HE   ARG   3           HE       ARG   3  17.354   2.846  -0.510
   34   1HH1  ARG   3          HH11      ARG   3  17.583   5.141   2.110
   35   2HH1  ARG   3          HH12      ARG   3  17.390   6.522   1.084
   36   1HH2  ARG   3          HH21      ARG   3  17.102   4.661  -1.862
   37   2HH2  ARG   3          HH22      ARG   3  17.116   6.250  -1.171
   38    H    PHE   4           HN       PHE   4  21.799   0.032  -0.899
   39    HA   PHE   4           HA       PHE   4  24.137   1.167  -0.471
   40   1HB   PHE   4           HB2      PHE   4  24.629   0.759  -2.663
   41   2HB   PHE   4           HB1      PHE   4  23.160  -0.177  -2.498
   42    HD1  PHE   4           HD1      PHE   4  24.819   2.375  -4.325
   43    HD2  PHE   4           HD2      PHE   4  20.970   0.944  -3.219
   44    HE1  PHE   4           HE1      PHE   4  23.827   3.608  -6.207
   45    HE2  PHE   4           HE2      PHE   4  19.968   2.171  -5.101
   46    HZ   PHE   4           HZ       PHE   4  21.397   3.506  -6.598
   47    HA   PRO   5           HA       PRO   5  22.916   5.543  -0.309
   48   1HB   PRO   5           HB2      PRO   5  25.011   6.307   1.234
   49   2HB   PRO   5           HB1      PRO   5  23.565   5.553   1.894
   50   1HG   PRO   5           HG2      PRO   5  26.205   4.317   1.252
   51   2HG   PRO   5           HG1      PRO   5  25.192   4.103   2.692
   52   1HD   PRO   5           HD2      PRO   5  25.227   2.308   0.669
   53   2HD   PRO   5           HD1      PRO   5  23.775   2.626   1.634
   54    H    TRP   6           HN       TRP   6  25.308   7.218  -0.072
   55    HA   TRP   6           HA       TRP   6  26.499   6.799  -2.724
   56   1HB   TRP   6           HB2      TRP   6  26.762   9.383  -2.665
   57   2HB   TRP   6           HB1      TRP   6  25.188   8.709  -3.068
   58    HD1  TRP   6           HD1      TRP   6  23.759   8.286  -0.442
   59    HE1  TRP   6           HE1      TRP   6  23.266  10.208   1.201
   60    HE3  TRP   6           HE3      TRP   6  27.311  11.621  -1.996
   61    HZ2  TRP   6           HZ2      TRP   6  24.251  12.794   1.763
   62    HZ3  TRP   6           HZ3      TRP   6  27.468  13.795  -0.854
   63    HH2  TRP   6           HH2      TRP   6  25.969  14.368   0.986
   64    H    TRP   7           HN       TRP   7  27.067   6.416   0.340
   65    HA   TRP   7           HA       TRP   7  29.858   7.312   0.204
   66   1HB   TRP   7           HB2      TRP   7  29.776   7.691   2.639
   67   2HB   TRP   7           HB1      TRP   7  28.629   8.718   1.784
   68    HD1  TRP   7           HD1      TRP   7  26.031   8.245   2.159
   69    HE1  TRP   7           HE1      TRP   7  24.762   6.948   3.984
   70    HE3  TRP   7           HE3      TRP   7  29.941   5.636   4.172
   71    HZ2  TRP   7           HZ2      TRP   7  25.340   5.069   6.009
   72    HZ3  TRP   7           HZ3      TRP   7  29.497   4.111   6.051
   73    HH2  TRP   7           HH2      TRP   7  27.244   3.834   6.949
   74    H    TRP   8           HN       TRP   8  27.926   4.696   0.062
   75    HA   TRP   8           HA       TRP   8  29.079   2.940   1.951
   76   1HB   TRP   8           HB2      TRP   8  27.579   1.431   1.150
   77   2HB   TRP   8           HB1      TRP   8  26.879   2.856   0.399
   78    HD1  TRP   8           HD1      TRP   8  28.799  -0.287  -0.444
   79    HE1  TRP   8           HE1      TRP   8  28.762  -0.641  -2.996
   80    HE3  TRP   8           HE3      TRP   8  26.820   4.151  -1.752
   81    HZ2  TRP   8           HZ2      TRP   8  27.972   0.841  -5.289
   82    HZ3  TRP   8           HZ3      TRP   8  26.440   4.650  -4.123
   83    HH2  TRP   8           HH2      TRP   8  27.011   3.032  -5.867
   84    HA   PRO   9           HA       PRO   9  31.458   1.961  -2.446
   85   1HB   PRO   9           HB2      PRO   9  33.071   4.365  -2.246
   86   2HB   PRO   9           HB1      PRO   9  32.125   3.778  -3.615
   87   1HG   PRO   9           HG2      PRO   9  31.382   5.707  -1.505
   88   2HG   PRO   9           HG1      PRO   9  30.737   5.530  -3.149
   89   1HD   PRO   9           HD2      PRO   9  29.283   4.792  -1.056
   90   2HD   PRO   9           HD1      PRO   9  29.296   3.813  -2.520
   91    H    PHE  10           HN       PHE  10  32.403   3.635   0.510
   92    HA   PHE  10           HA       PHE  10  35.017   2.444   0.615
   93   1HB   PHE  10           HB2      PHE  10  33.526   3.903   2.801
   94   2HB   PHE  10           HB1      PHE  10  35.257   3.596   2.729
   95    HD1  PHE  10           HD1      PHE  10  32.777   5.977   2.177
   96    HD2  PHE  10           HD2      PHE  10  36.417   4.518   0.526
   97    HE1  PHE  10           HE1      PHE  10  33.104   8.120   1.013
   98    HE2  PHE  10           HE2      PHE  10  36.751   6.658  -0.640
   99    HZ   PHE  10           HZ       PHE  10  35.093   8.463  -0.398
  100    H    LEU  11           HN       LEU  11  31.892   1.883   2.197
  101    HA   LEU  11           HA       LEU  11  32.916  -0.110   3.981
  102   1HB   LEU  11           HB2      LEU  11  30.499  -0.688   4.330
  103   2HB   LEU  11           HB1      LEU  11  30.927   0.978   4.663
  104    HG   LEU  11           HG       LEU  11  30.043   1.570   2.402
  105   1HD1  LEU  11          HD11      LEU  11  29.467  -1.337   2.403
  106   2HD1  LEU  11          HD12      LEU  11  29.957  -0.282   1.079
  107   3HD1  LEU  11          HD13      LEU  11  28.292  -0.255   1.657
  108   1HD2  LEU  11          HD21      LEU  11  28.430   0.602   4.674
  109   2HD2  LEU  11          HD22      LEU  11  27.576   0.943   3.169
  110   3HD2  LEU  11          HD23      LEU  11  28.526   2.207   3.949
  111    H    ARG  12           HN       ARG  12  32.183  -0.138   0.668
  112    HA   ARG  12           HA       ARG  12  31.568  -2.977   0.576
  113   1HB   ARG  12           HB2      ARG  12  30.460  -1.298  -0.935
  114   2HB   ARG  12           HB1      ARG  12  32.010  -1.084  -1.735
  115   1HG   ARG  12           HG2      ARG  12  30.571  -2.599  -2.977
  116   2HG   ARG  12           HG1      ARG  12  32.015  -3.426  -2.391
  117   1HD   ARG  12           HD2      ARG  12  30.822  -4.558  -0.718
  118   2HD   ARG  12           HD1      ARG  12  29.440  -3.472  -0.850
  119    HE   ARG  12           HE       ARG  12  29.536  -4.625  -3.289
  120   1HH1  ARG  12          HH11      ARG  12  29.532  -5.926  -0.050
  121   2HH1  ARG  12          HH12      ARG  12  28.735  -7.393  -0.506
  122   1HH2  ARG  12          HH21      ARG  12  28.487  -6.554  -3.889
  123   2HH2  ARG  12          HH22      ARG  12  28.142  -7.751  -2.685
  124    H    ARG  13           HN       ARG  13  32.803  -4.410  -0.870
  125    HA   ARG  13           HA       ARG  13  35.519  -4.480  -0.187
  126   1HB   ARG  13           HB2      ARG  13  33.699  -6.207  -1.391
  127   2HB   ARG  13           HB1      ARG  13  34.920  -5.947  -2.627
  128   1HG   ARG  13           HG2      ARG  13  35.872  -6.544   0.112
  129   2HG   ARG  13           HG1      ARG  13  35.120  -7.857  -0.797
  130   1HD   ARG  13           HD2      ARG  13  36.690  -7.235  -2.696
  131   2HD   ARG  13           HD1      ARG  13  37.547  -6.237  -1.523
  132    HE   ARG  13           HE       ARG  13  38.416  -8.139  -0.579
  133   1HH1  ARG  13          HH11      ARG  13  35.808  -9.018  -2.724
  134   2HH1  ARG  13          HH12      ARG  13  36.141 -10.714  -2.635
  135   1HH2  ARG  13          HH21      ARG  13  38.855 -10.370  -0.462
  136   2HH2  ARG  13          HH22      ARG  13  37.870 -11.483  -1.351
  Start of MODEL   17
    1   1H    VAL   1           HT1      VAL   1  15.355  -0.659  -6.623
    2   2H    VAL   1           HT2      VAL   1  14.213  -0.939  -5.373
    3   3H    VAL   1           HT3      VAL   1  14.342  -2.041  -6.681
    4    HA   VAL   1           HA       VAL   1  15.396  -2.569  -4.430
    5    HB   VAL   1           HB       VAL   1  15.589  -3.941  -6.461
    6   1HG1  VAL   1          HG11      VAL   1  18.088  -2.424  -7.150
    7   2HG1  VAL   1          HG12      VAL   1  16.518  -2.005  -7.837
    8   3HG1  VAL   1          HG13      VAL   1  17.207  -3.602  -8.124
    9   1HG2  VAL   1          HG21      VAL   1  16.994  -4.272  -4.324
   10   2HG2  VAL   1          HG22      VAL   1  18.347  -3.713  -5.309
   11   3HG2  VAL   1          HG23      VAL   1  17.452  -5.159  -5.777
   12    H    ARG   2           HN       ARG   2  16.565  -1.561  -2.949
   13    HA   ARG   2           HA       ARG   2  18.999  -0.154  -3.782
   14   1HB   ARG   2           HB2      ARG   2  17.186   0.982  -1.662
   15   2HB   ARG   2           HB1      ARG   2  18.547   1.759  -2.460
   16   1HG   ARG   2           HG2      ARG   2  16.994   2.749  -3.717
   17   2HG   ARG   2           HG1      ARG   2  16.908   1.205  -4.568
   18   1HD   ARG   2           HD2      ARG   2  15.177   0.559  -2.776
   19   2HD   ARG   2           HD1      ARG   2  15.095   2.287  -2.437
   20    HE   ARG   2           HE       ARG   2  13.965   0.919  -4.675
   21   1HH1  ARG   2          HH11      ARG   2  15.319   3.963  -3.631
   22   2HH1  ARG   2          HH12      ARG   2  14.462   4.892  -4.814
   23   1HH2  ARG   2          HH21      ARG   2  12.838   2.141  -6.232
   24   2HH2  ARG   2          HH22      ARG   2  13.053   3.858  -6.291
   25    H    ARG   3           HN       ARG   3  20.290   0.463  -1.704
   26    HA   ARG   3           HA       ARG   3  19.974  -1.032   0.648
   27   1HB   ARG   3           HB2      ARG   3  20.499  -2.892  -0.964
   28   2HB   ARG   3           HB1      ARG   3  22.083  -2.165  -1.191
   29   1HG   ARG   3           HG2      ARG   3  21.576  -2.481   1.607
   30   2HG   ARG   3           HG1      ARG   3  21.284  -4.009   0.774
   31   1HD   ARG   3           HD2      ARG   3  23.465  -4.352   0.515
   32   2HD   ARG   3           HD1      ARG   3  23.679  -2.767  -0.227
   33    HE   ARG   3           HE       ARG   3  24.618  -2.086   1.725
   34   1HH1  ARG   3          HH11      ARG   3  22.451  -4.725   2.449
   35   2HH1  ARG   3          HH12      ARG   3  22.839  -4.743   4.137
   36   1HH2  ARG   3          HH21      ARG   3  25.129  -2.110   3.944
   37   2HH2  ARG   3          HH22      ARG   3  24.358  -3.259   4.986
   38    H    PHE   4           HN       PHE   4  22.211   0.511  -1.579
   39    HA   PHE   4           HA       PHE   4  24.441   1.022  -0.284
   40   1HB   PHE   4           HB2      PHE   4  24.580   3.061  -1.486
   41   2HB   PHE   4           HB1      PHE   4  23.650   1.956  -2.471
   42    HD1  PHE   4           HD1      PHE   4  21.080   2.118  -2.265
   43    HD2  PHE   4           HD2      PHE   4  23.760   5.183  -1.033
   44    HE1  PHE   4           HE1      PHE   4  19.257   3.765  -2.413
   45    HE2  PHE   4           HE2      PHE   4  21.943   6.838  -1.180
   46    HZ   PHE   4           HZ       PHE   4  19.687   6.128  -1.869
   47    HA   PRO   5           HA       PRO   5  22.730   2.709   3.579
   48   1HB   PRO   5           HB2      PRO   5  24.958   2.167   5.049
   49   2HB   PRO   5           HB1      PRO   5  23.710   0.974   4.708
   50   1HG   PRO   5           HG2      PRO   5  26.335   1.391   3.352
   51   2HG   PRO   5           HG1      PRO   5  25.573  -0.123   3.870
   52   1HD   PRO   5           HD2      PRO   5  25.488   0.716   1.307
   53   2HD   PRO   5           HD1      PRO   5  24.151  -0.181   2.050
   54    H    TRP   6           HN       TRP   6  24.844   3.822   5.231
   55    HA   TRP   6           HA       TRP   6  25.658   6.107   3.572
   56   1HB   TRP   6           HB2      TRP   6  25.595   7.333   5.894
   57   2HB   TRP   6           HB1      TRP   6  24.109   7.119   4.977
   58    HD1  TRP   6           HD1      TRP   6  23.110   4.339   5.773
   59    HE1  TRP   6           HE1      TRP   6  22.462   3.768   8.200
   60    HE3  TRP   6           HE3      TRP   6  25.740   7.990   8.201
   61    HZ2  TRP   6           HZ2      TRP   6  22.993   4.738  10.797
   62    HZ3  TRP   6           HZ3      TRP   6  25.616   8.100  10.655
   63    HH2  TRP   6           HH2      TRP   6  24.270   6.508  11.925
   64    H    TRP   7           HN       TRP   7  26.816   3.467   4.584
   65    HA   TRP   7           HA       TRP   7  29.380   4.572   5.445
   66   1HB   TRP   7           HB2      TRP   7  29.639   2.760   7.062
   67   2HB   TRP   7           HB1      TRP   7  28.183   3.687   7.414
   68    HD1  TRP   7           HD1      TRP   7  25.862   2.458   7.212
   69    HE1  TRP   7           HE1      TRP   7  25.201  -0.014   6.942
   70    HE3  TRP   7           HE3      TRP   7  30.424   0.531   5.933
   71    HZ2  TRP   7           HZ2      TRP   7  26.445  -2.456   6.274
   72    HZ3  TRP   7           HZ3      TRP   7  30.602  -1.884   5.495
   73    HH2  TRP   7           HH2      TRP   7  28.652  -3.346   5.664
   74    H    TRP   8           HN       TRP   8  27.782   2.946   3.100
   75    HA   TRP   8           HA       TRP   8  29.478   0.738   2.622
   76   1HB   TRP   8           HB2      TRP   8  28.005   0.260   0.970
   77   2HB   TRP   8           HB1      TRP   8  27.046   1.528   1.710
   78    HD1  TRP   8           HD1      TRP   8  29.263   0.895  -1.317
   79    HE1  TRP   8           HE1      TRP   8  28.784   2.715  -3.079
   80    HE3  TRP   8           HE3      TRP   8  26.346   3.866   1.501
   81    HZ2  TRP   8           HZ2      TRP   8  27.317   5.148  -3.209
   82    HZ3  TRP   8           HZ3      TRP   8  25.425   5.920   0.538
   83    HH2  TRP   8           HH2      TRP   8  25.905   6.564  -1.774
   84    HA   PRO   9           HA       PRO   9  31.059   4.348  -0.581
   85   1HB   PRO   9           HB2      PRO   9  32.302   5.917   1.511
   86   2HB   PRO   9           HB1      PRO   9  31.179   6.441   0.255
   87   1HG   PRO   9           HG2      PRO   9  30.637   5.621   3.043
   88   2HG   PRO   9           HG1      PRO   9  29.694   6.677   1.972
   89   1HD   PRO   9           HD2      PRO   9  28.828   4.237   2.548
   90   2HD   PRO   9           HD1      PRO   9  28.665   4.878   0.914
   91    H    PHE  10           HN       PHE  10  32.325   3.076   2.455
   92    HA   PHE  10           HA       PHE  10  35.056   3.047   1.516
   93   1HB   PHE  10           HB2      PHE  10  33.856   1.871   4.027
   94   2HB   PHE  10           HB1      PHE  10  35.574   2.053   3.693
   95    HD1  PHE  10           HD1      PHE  10  32.617   3.615   4.965
   96    HD2  PHE  10           HD2      PHE  10  36.504   4.383   3.412
   97    HE1  PHE  10           HE1      PHE  10  32.562   5.869   5.952
   98    HE2  PHE  10           HE2      PHE  10  36.457   6.636   4.397
   99    HZ   PHE  10           HZ       PHE  10  34.484   7.381   5.670
  100    H    LEU  11           HN       LEU  11  32.395   0.806   1.599
  101    HA   LEU  11           HA       LEU  11  34.126  -1.495   1.176
  102   1HB   LEU  11           HB2      LEU  11  31.929  -2.730   0.951
  103   2HB   LEU  11           HB1      LEU  11  32.256  -2.000   2.511
  104    HG   LEU  11           HG       LEU  11  30.794  -0.100   1.872
  105   1HD1  LEU  11          HD11      LEU  11  30.829  -0.111  -0.484
  106   2HD1  LEU  11          HD12      LEU  11  29.192  -0.576  -0.031
  107   3HD1  LEU  11          HD13      LEU  11  30.339  -1.802  -0.556
  108   1HD2  LEU  11          HD21      LEU  11  29.171  -2.577   1.585
  109   2HD2  LEU  11          HD22      LEU  11  28.862  -1.134   2.550
  110   3HD2  LEU  11          HD23      LEU  11  30.081  -2.298   3.070
  111    H    ARG  12           HN       ARG  12  34.360   0.496  -0.822
  112    HA   ARG  12           HA       ARG  12  32.835  -0.348  -3.120
  113   1HB   ARG  12           HB2      ARG  12  34.262   1.954  -2.405
  114   2HB   ARG  12           HB1      ARG  12  35.160   1.262  -3.748
  115   1HG   ARG  12           HG2      ARG  12  33.648   1.956  -5.213
  116   2HG   ARG  12           HG1      ARG  12  32.330   1.236  -4.288
  117   1HD   ARG  12           HD2      ARG  12  31.762   3.466  -4.230
  118   2HD   ARG  12           HD1      ARG  12  32.672   3.299  -2.729
  119    HE   ARG  12           HE       ARG  12  34.550   4.032  -4.553
  120   1HH1  ARG  12          HH11      ARG  12  31.486   5.373  -3.555
  121   2HH1  ARG  12          HH12      ARG  12  31.950   7.007  -3.888
  122   1HH2  ARG  12          HH21      ARG  12  35.162   6.181  -4.992
  123   2HH2  ARG  12          HH22      ARG  12  34.037   7.467  -4.705
  124    H    ARG  13           HN       ARG  13  33.970  -0.963  -5.161
  125    HA   ARG  13           HA       ARG  13  35.432  -3.323  -4.812
  126   1HB   ARG  13           HB2      ARG  13  35.282  -1.587  -7.283
  127   2HB   ARG  13           HB1      ARG  13  35.769  -3.276  -7.236
  128   1HG   ARG  13           HG2      ARG  13  33.649  -4.026  -7.075
  129   2HG   ARG  13           HG1      ARG  13  33.123  -2.658  -6.093
  130   1HD   ARG  13           HD2      ARG  13  33.593  -2.665  -9.071
  131   2HD   ARG  13           HD1      ARG  13  32.034  -2.590  -8.253
  132    HE   ARG  13           HE       ARG  13  33.330  -0.432  -7.282
  133   1HH1  ARG  13          HH11      ARG  13  32.747  -1.589 -10.521
  134   2HH1  ARG  13          HH12      ARG  13  32.730  -0.003 -11.218
  135   1HH2  ARG  13          HH21      ARG  13  33.308   1.654  -8.196
  136   2HH2  ARG  13          HH22      ARG  13  33.049   1.837  -9.899
  Start of MODEL   18
    1   1H    VAL   1           HT1      VAL   1  16.443  -1.733  -7.528
    2   2H    VAL   1           HT2      VAL   1  14.999  -2.008  -6.644
    3   3H    VAL   1           HT3      VAL   1  16.487  -2.657  -6.086
    4    HA   VAL   1           HA       VAL   1  16.216   0.213  -6.472
    5    HB   VAL   1           HB       VAL   1  15.473   0.427  -4.121
    6   1HG1  VAL   1          HG11      VAL   1  13.306  -1.160  -5.356
    7   2HG1  VAL   1          HG12      VAL   1  13.948   0.180  -6.305
    8   3HG1  VAL   1          HG13      VAL   1  13.285   0.477  -4.698
    9   1HG2  VAL   1          HG21      VAL   1  16.197  -1.831  -3.398
   10   2HG2  VAL   1          HG22      VAL   1  14.846  -2.517  -4.299
   11   3HG2  VAL   1          HG23      VAL   1  14.541  -1.447  -2.931
   12    H    ARG   2           HN       ARG   2  17.528   1.298  -4.744
   13    HA   ARG   2           HA       ARG   2  20.065  -0.091  -4.504
   14   1HB   ARG   2           HB2      ARG   2  19.137   2.717  -4.313
   15   2HB   ARG   2           HB1      ARG   2  20.531   2.289  -3.331
   16   1HG   ARG   2           HG2      ARG   2  21.412   3.097  -5.342
   17   2HG   ARG   2           HG1      ARG   2  21.550   1.341  -5.450
   18   1HD   ARG   2           HD2      ARG   2  19.210   1.530  -6.605
   19   2HD   ARG   2           HD1      ARG   2  19.710   3.197  -6.893
   20    HE   ARG   2           HE       ARG   2  21.824   1.688  -7.738
   21   1HH1  ARG   2          HH11      ARG   2  18.423   1.813  -8.511
   22   2HH1  ARG   2          HH12      ARG   2  18.648   1.285 -10.143
   23   1HH2  ARG   2          HH21      ARG   2  22.121   0.993  -9.886
   24   2HH2  ARG   2          HH22      ARG   2  20.746   0.820 -10.925
   25    H    ARG   3           HN       ARG   3  21.232  -0.272  -2.537
   26    HA   ARG   3           HA       ARG   3  19.522  -0.319  -0.138
   27   1HB   ARG   3           HB2      ARG   3  19.988  -2.582  -1.024
   28   2HB   ARG   3           HB1      ARG   3  21.710  -2.274  -0.853
   29   1HG   ARG   3           HG2      ARG   3  21.672  -2.504   1.410
   30   2HG   ARG   3           HG1      ARG   3  20.007  -1.935   1.551
   31   1HD   ARG   3           HD2      ARG   3  20.381  -4.469   0.092
   32   2HD   ARG   3           HD1      ARG   3  20.751  -4.518   1.815
   33    HE   ARG   3           HE       ARG   3  18.347  -3.298   1.755
   34   1HH1  ARG   3          HH11      ARG   3  19.532  -6.251   0.322
   35   2HH1  ARG   3          HH12      ARG   3  17.992  -7.040   0.374
   36   1HH2  ARG   3          HH21      ARG   3  16.322  -4.335   1.825
   37   2HH2  ARG   3          HH22      ARG   3  16.169  -5.954   1.227
   38    H    PHE   4           HN       PHE   4  21.658   1.576  -1.319
   39    HA   PHE   4           HA       PHE   4  24.006   1.745  -0.142
   40   1HB   PHE   4           HB2      PHE   4  23.902   4.047  -0.436
   41   2HB   PHE   4           HB1      PHE   4  22.721   3.439  -1.573
   42    HD1  PHE   4           HD1      PHE   4  23.314   5.850   0.867
   43    HD2  PHE   4           HD2      PHE   4  20.269   3.243  -0.559
   44    HE1  PHE   4           HE1      PHE   4  21.604   7.310   1.863
   45    HE2  PHE   4           HE2      PHE   4  18.552   4.700   0.433
   46    HZ   PHE   4           HZ       PHE   4  19.219   6.736   1.648
   47    HA   PRO   5           HA       PRO   5  22.751   1.358   4.215
   48   1HB   PRO   5           HB2      PRO   5  25.139   0.389   5.061
   49   2HB   PRO   5           HB1      PRO   5  23.920  -0.618   4.289
   50   1HG   PRO   5           HG2      PRO   5  26.352   0.638   3.095
   51   2HG   PRO   5           HG1      PRO   5  25.739  -1.014   2.900
   52   1HD   PRO   5           HD2      PRO   5  25.308   0.908   1.049
   53   2HD   PRO   5           HD1      PRO   5  24.133  -0.377   1.372
   54    H    TRP   6           HN       TRP   6  25.099   1.764   5.933
   55    HA   TRP   6           HA       TRP   6  25.595   4.621   5.452
   56   1HB   TRP   6           HB2      TRP   6  25.823   4.662   8.058
   57   2HB   TRP   6           HB1      TRP   6  24.222   4.719   7.332
   58    HD1  TRP   6           HD1      TRP   6  23.444   1.807   6.898
   59    HE1  TRP   6           HE1      TRP   6  23.221   0.138   8.849
   60    HE3  TRP   6           HE3      TRP   6  26.350   4.201  10.358
   61    HZ2  TRP   6           HZ2      TRP   6  24.152  -0.126  11.499
   62    HZ3  TRP   6           HZ3      TRP   6  26.632   3.175  12.576
   63    HH2  TRP   6           HH2      TRP   6  25.554   1.056  13.134
   64    H    TRP   7           HN       TRP   7  26.928   1.817   5.129
   65    HA   TRP   7           HA       TRP   7  29.566   2.662   6.088
   66   1HB   TRP   7           HB2      TRP   7  30.089   0.318   6.578
   67   2HB   TRP   7           HB1      TRP   7  28.688   0.851   7.504
   68    HD1  TRP   7           HD1      TRP   7  26.374  -0.311   7.014
   69    HE1  TRP   7           HE1      TRP   7  25.708  -2.401   5.669
   70    HE3  TRP   7           HE3      TRP   7  30.728  -1.035   4.433
   71    HZ2  TRP   7           HZ2      TRP   7  26.874  -4.126   3.765
   72    HZ3  TRP   7           HZ3      TRP   7  30.870  -2.929   2.869
   73    HH2  TRP   7           HH2      TRP   7  28.982  -4.443   2.543
   74    H    TRP   8           HN       TRP   8  27.715   2.177   3.434
   75    HA   TRP   8           HA       TRP   8  29.391   0.633   1.767
   76   1HB   TRP   8           HB2      TRP   8  27.727   0.889   0.256
   77   2HB   TRP   8           HB1      TRP   8  26.845   1.562   1.618
   78    HD1  TRP   8           HD1      TRP   8  28.671   2.620  -1.537
   79    HE1  TRP   8           HE1      TRP   8  27.948   5.018  -2.152
   80    HE3  TRP   8           HE3      TRP   8  26.048   3.684   2.639
   81    HZ2  TRP   8           HZ2      TRP   8  26.433   7.104  -0.963
   82    HZ3  TRP   8           HZ3      TRP   8  24.976   5.891   2.862
   83    HH2  TRP   8           HH2      TRP   8  25.173   7.572   1.097
   84    HA   PRO   9           HA       PRO   9  30.441   5.475   0.613
   85   1HB   PRO   9           HB2      PRO   9  31.951   5.866   3.061
   86   2HB   PRO   9           HB1      PRO   9  30.686   6.879   2.364
   87   1HG   PRO   9           HG2      PRO   9  30.483   4.763   4.411
   88   2HG   PRO   9           HG1      PRO   9  29.401   6.134   4.095
   89   1HD   PRO   9           HD2      PRO   9  28.650   3.665   3.478
   90   2HD   PRO   9           HD1      PRO   9  28.277   5.008   2.399
   91    H    PHE  10           HN       PHE  10  32.169   2.979   2.430
   92    HA   PHE  10           HA       PHE  10  34.480   3.375   0.642
   93   1HB   PHE  10           HB2      PHE  10  34.854   2.181   3.354
   94   2HB   PHE  10           HB1      PHE  10  35.991   3.090   2.365
   95    HD1  PHE  10           HD1      PHE  10  36.161   5.447   2.535
   96    HD2  PHE  10           HD2      PHE  10  33.086   3.365   4.612
   97    HE1  PHE  10           HE1      PHE  10  35.669   7.479   3.833
   98    HE2  PHE  10           HE2      PHE  10  32.587   5.393   5.913
   99    HZ   PHE  10           HZ       PHE  10  33.879   7.454   5.524
  100    H    LEU  11           HN       LEU  11  32.096   1.511   0.515
  101    HA   LEU  11           HA       LEU  11  33.405  -1.081   0.815
  102   1HB   LEU  11           HB2      LEU  11  31.358  -2.010   0.971
  103   2HB   LEU  11           HB1      LEU  11  30.895  -0.376   1.391
  104    HG   LEU  11           HG       LEU  11  30.566  -1.708  -1.299
  105   1HD1  LEU  11          HD11      LEU  11  28.867  -2.499   0.087
  106   2HD1  LEU  11          HD12      LEU  11  28.128  -1.137  -0.755
  107   3HD1  LEU  11          HD13      LEU  11  28.685  -0.948   0.908
  108   1HD2  LEU  11          HD21      LEU  11  29.892   0.264  -2.237
  109   2HD2  LEU  11          HD22      LEU  11  31.132   0.864  -1.136
  110   3HD2  LEU  11          HD23      LEU  11  29.430   0.972  -0.690
  111    H    ARG  12           HN       ARG  12  33.350   1.227  -1.505
  112    HA   ARG  12           HA       ARG  12  32.708  -0.073  -3.879
  113   1HB   ARG  12           HB2      ARG  12  33.433   2.407  -3.361
  114   2HB   ARG  12           HB1      ARG  12  35.029   1.809  -3.793
  115   1HG   ARG  12           HG2      ARG  12  34.549   2.052  -5.936
  116   2HG   ARG  12           HG1      ARG  12  33.208   0.918  -5.774
  117   1HD   ARG  12           HD2      ARG  12  32.667   3.616  -4.754
  118   2HD   ARG  12           HD1      ARG  12  32.961   3.532  -6.490
  119    HE   ARG  12           HE       ARG  12  30.675   2.530  -5.067
  120   1HH1  ARG  12          HH11      ARG  12  32.601   2.227  -7.961
  121   2HH1  ARG  12          HH12      ARG  12  31.317   1.537  -8.893
  122   1HH2  ARG  12          HH21      ARG  12  28.984   1.621  -6.293
  123   2HH2  ARG  12          HH22      ARG  12  29.262   1.193  -7.948
  124    H    ARG  13           HN       ARG  13  34.111  -0.952  -5.531
  125    HA   ARG  13           HA       ARG  13  35.734  -3.035  -4.611
  126   1HB   ARG  13           HB2      ARG  13  35.644  -1.759  -7.351
  127   2HB   ARG  13           HB1      ARG  13  36.396  -3.304  -6.983
  128   1HG   ARG  13           HG2      ARG  13  33.618  -3.117  -6.106
  129   2HG   ARG  13           HG1      ARG  13  33.832  -2.948  -7.850
  130   1HD   ARG  13           HD2      ARG  13  33.699  -5.215  -7.737
  131   2HD   ARG  13           HD1      ARG  13  35.431  -5.035  -7.462
  132    HE   ARG  13           HE       ARG  13  35.137  -5.771  -5.312
  133   1HH1  ARG  13          HH11      ARG  13  32.026  -4.966  -6.674
  134   2HH1  ARG  13          HH12      ARG  13  31.133  -5.633  -5.348
  135   1HH2  ARG  13          HH21      ARG  13  33.965  -6.648  -3.568
  136   2HH2  ARG  13          HH22      ARG  13  32.234  -6.587  -3.585
  Start of MODEL   19
    1   1H    VAL   1           HT1      VAL   1  15.835  -4.623  -5.828
    2   2H    VAL   1           HT2      VAL   1  15.993  -4.407  -4.133
    3   3H    VAL   1           HT3      VAL   1  17.174  -5.300  -5.000
    4    HA   VAL   1           HA       VAL   1  17.723  -3.319  -6.248
    5    HB   VAL   1           HB       VAL   1  16.977  -1.143  -5.321
    6   1HG1  VAL   1          HG11      VAL   1  15.745  -2.689  -7.159
    7   2HG1  VAL   1          HG12      VAL   1  15.250  -1.043  -6.765
    8   3HG1  VAL   1          HG13      VAL   1  14.418  -2.414  -6.030
    9   1HG2  VAL   1          HG21      VAL   1  15.216  -0.956  -3.761
   10   2HG2  VAL   1          HG22      VAL   1  16.324  -2.151  -3.086
   11   3HG2  VAL   1          HG23      VAL   1  14.834  -2.675  -3.870
   12    H    ARG   2           HN       ARG   2  19.320  -1.775  -5.388
   13    HA   ARG   2           HA       ARG   2  20.965  -2.948  -3.453
   14   1HB   ARG   2           HB2      ARG   2  21.030  -0.633  -5.161
   15   2HB   ARG   2           HB1      ARG   2  21.618  -0.204  -3.560
   16   1HG   ARG   2           HG2      ARG   2  22.844  -2.636  -4.150
   17   2HG   ARG   2           HG1      ARG   2  22.905  -1.710  -5.651
   18   1HD   ARG   2           HD2      ARG   2  24.400  -0.257  -4.828
   19   2HD   ARG   2           HD1      ARG   2  23.570  -0.142  -3.276
   20    HE   ARG   2           HE       ARG   2  24.990  -2.614  -3.649
   21   1HH1  ARG   2          HH11      ARG   2  25.248   0.703  -2.595
   22   2HH1  ARG   2          HH12      ARG   2  26.612   0.403  -1.571
   23   1HH2  ARG   2          HH21      ARG   2  26.785  -3.010  -2.303
   24   2HH2  ARG   2          HH22      ARG   2  27.485  -1.705  -1.406
   25    H    ARG   3           HN       ARG   3  21.830  -1.008  -1.732
   26    HA   ARG   3           HA       ARG   3  19.586   0.046  -0.244
   27   1HB   ARG   3           HB2      ARG   3  19.743  -2.344   0.467
   28   2HB   ARG   3           HB1      ARG   3  21.374  -2.024   1.040
   29   1HG   ARG   3           HG2      ARG   3  20.559  -1.365   2.985
   30   2HG   ARG   3           HG1      ARG   3  19.678  -0.067   2.178
   31   1HD   ARG   3           HD2      ARG   3  18.120  -2.243   1.627
   32   2HD   ARG   3           HD1      ARG   3  18.721  -2.623   3.240
   33    HE   ARG   3           HE       ARG   3  17.434  -0.926   4.089
   34   1HH1  ARG   3          HH11      ARG   3  17.606  -0.599   0.618
   35   2HH1  ARG   3          HH12      ARG   3  16.404   0.644   0.551
   36   1HH2  ARG   3          HH21      ARG   3  15.851   0.709   4.001
   37   2HH2  ARG   3          HH22      ARG   3  15.407   1.388   2.471
   38    H    PHE   4           HN       PHE   4  22.007   1.068  -1.555
   39    HA   PHE   4           HA       PHE   4  24.157   1.705  -0.133
   40   1HB   PHE   4           HB2      PHE   4  24.313   3.682  -1.428
   41   2HB   PHE   4           HB1      PHE   4  23.501   2.495  -2.420
   42    HD1  PHE   4           HD1      PHE   4  20.920   2.574  -2.423
   43    HD2  PHE   4           HD2      PHE   4  23.391   5.798  -1.158
   44    HE1  PHE   4           HE1      PHE   4  19.059   4.140  -2.797
   45    HE2  PHE   4           HE2      PHE   4  21.536   7.371  -1.529
   46    HZ   PHE   4           HZ       PHE   4  19.366   6.543  -2.348
   47    HA   PRO   5           HA       PRO   5  22.153   3.397   3.544
   48   1HB   PRO   5           HB2      PRO   5  24.372   3.243   5.099
   49   2HB   PRO   5           HB1      PRO   5  23.250   1.909   4.837
   50   1HG   PRO   5           HG2      PRO   5  25.864   2.453   3.512
   51   2HG   PRO   5           HG1      PRO   5  25.204   0.917   4.100
   52   1HD   PRO   5           HD2      PRO   5  25.145   1.586   1.489
   53   2HD   PRO   5           HD1      PRO   5  23.853   0.640   2.245
   54    H    TRP   6           HN       TRP   6  25.418   4.276   3.886
   55    HA   TRP   6           HA       TRP   6  25.421   6.830   2.734
   56   1HB   TRP   6           HB2      TRP   6  25.440   8.118   4.944
   57   2HB   TRP   6           HB1      TRP   6  23.866   7.573   4.375
   58    HD1  TRP   6           HD1      TRP   6  23.134   5.042   5.548
   59    HE1  TRP   6           HE1      TRP   6  23.295   4.424   8.041
   60    HE3  TRP   6           HE3      TRP   6  26.569   8.527   7.029
   61    HZ2  TRP   6           HZ2      TRP   6  24.694   5.297  10.332
   62    HZ3  TRP   6           HZ3      TRP   6  27.265   8.568   9.389
   63    HH2  TRP   6           HH2      TRP   6  26.345   6.986  11.005
   64    H    TRP   7           HN       TRP   7  26.489   4.649   5.223
   65    HA   TRP   7           HA       TRP   7  29.182   5.718   5.249
   66   1HB   TRP   7           HB2      TRP   7  29.575   3.940   6.945
   67   2HB   TRP   7           HB1      TRP   7  28.239   5.004   7.379
   68    HD1  TRP   7           HD1      TRP   7  25.744   3.969   7.197
   69    HE1  TRP   7           HE1      TRP   7  24.911   1.537   7.301
   70    HE3  TRP   7           HE3      TRP   7  30.174   1.562   6.357
   71    HZ2  TRP   7           HZ2      TRP   7  25.992  -1.060   7.066
   72    HZ3  TRP   7           HZ3      TRP   7  30.189  -0.898   6.314
   73    HH2  TRP   7           HH2      TRP   7  28.141  -2.180   6.662
   74    H    TRP   8           HN       TRP   8  27.411   3.764   3.219
   75    HA   TRP   8           HA       TRP   8  29.131   1.577   2.820
   76   1HB   TRP   8           HB2      TRP   8  27.621   0.967   1.249
   77   2HB   TRP   8           HB1      TRP   8  26.674   2.276   1.933
   78    HD1  TRP   8           HD1      TRP   8  28.743   1.411  -1.118
   79    HE1  TRP   8           HE1      TRP   8  28.205   3.088  -2.998
   80    HE3  TRP   8           HE3      TRP   8  25.953   4.640   1.566
   81    HZ2  TRP   8           HZ2      TRP   8  26.752   5.513  -3.270
   82    HZ3  TRP   8           HZ3      TRP   8  25.011   6.615   0.467
   83    HH2  TRP   8           HH2      TRP   8  25.406   7.056  -1.907
   84    HA   PRO   9           HA       PRO   9  30.596   4.926  -0.700
   85   1HB   PRO   9           HB2      PRO   9  31.889   6.646   1.239
   86   2HB   PRO   9           HB1      PRO   9  30.731   7.078  -0.021
   87   1HG   PRO   9           HG2      PRO   9  30.265   6.453   2.830
   88   2HG   PRO   9           HG1      PRO   9  29.291   7.430   1.715
   89   1HD   PRO   9           HD2      PRO   9  28.447   5.027   2.474
   90   2HD   PRO   9           HD1      PRO   9  28.247   5.558   0.804
   91    H    PHE  10           HN       PHE  10  31.922   3.959   2.412
   92    HA   PHE  10           HA       PHE  10  34.635   3.813   1.483
   93   1HB   PHE  10           HB2      PHE  10  33.415   2.723   4.025
   94   2HB   PHE  10           HB1      PHE  10  35.133   2.929   3.701
   95    HD1  PHE  10           HD1      PHE  10  35.256   5.574   2.500
   96    HD2  PHE  10           HD2      PHE  10  32.895   4.164   5.748
   97    HE1  PHE  10           HE1      PHE  10  35.155   7.857   3.413
   98    HE2  PHE  10           HE2      PHE  10  32.789   6.445   6.666
   99    HZ   PHE  10           HZ       PHE  10  33.920   8.294   5.498
  100    H    LEU  11           HN       LEU  11  32.062   1.447   2.194
  101    HA   LEU  11           HA       LEU  11  33.692  -0.832   1.758
  102   1HB   LEU  11           HB2      LEU  11  31.474  -2.015   1.333
  103   2HB   LEU  11           HB1      LEU  11  31.709  -1.285   2.908
  104    HG   LEU  11           HG       LEU  11  30.409   0.702   2.013
  105   1HD1  LEU  11          HD11      LEU  11  30.160  -1.185  -0.249
  106   2HD1  LEU  11          HD12      LEU  11  30.207   0.577  -0.243
  107   3HD1  LEU  11          HD13      LEU  11  28.726  -0.266   0.204
  108   1HD2  LEU  11          HD21      LEU  11  29.344  -1.966   2.709
  109   2HD2  LEU  11          HD22      LEU  11  28.203  -0.756   2.122
  110   3HD2  LEU  11          HD23      LEU  11  29.183  -0.424   3.551
  111    H    ARG  12           HN       ARG  12  34.227  -1.958  -0.029
  112    HA   ARG  12           HA       ARG  12  32.967  -1.350  -2.578
  113   1HB   ARG  12           HB2      ARG  12  34.808   0.317  -2.299
  114   2HB   ARG  12           HB1      ARG  12  35.948  -1.017  -2.206
  115   1HG   ARG  12           HG2      ARG  12  35.934  -0.038  -4.423
  116   2HG   ARG  12           HG1      ARG  12  35.343  -1.700  -4.470
  117   1HD   ARG  12           HD2      ARG  12  33.065  -0.940  -4.606
  118   2HD   ARG  12           HD1      ARG  12  33.567   0.734  -4.372
  119    HE   ARG  12           HE       ARG  12  34.912  -0.077  -6.604
  120   1HH1  ARG  12          HH11      ARG  12  31.554   0.010  -5.656
  121   2HH1  ARG  12          HH12      ARG  12  30.974   0.226  -7.273
  122   1HH2  ARG  12          HH21      ARG  12  34.151   0.208  -8.731
  123   2HH2  ARG  12          HH22      ARG  12  32.448   0.338  -9.020
  124    H    ARG  13           HN       ARG  13  33.702  -2.810  -4.310
  125    HA   ARG  13           HA       ARG  13  33.664  -5.483  -3.532
  126   1HB   ARG  13           HB2      ARG  13  33.006  -4.731  -5.767
  127   2HB   ARG  13           HB1      ARG  13  34.669  -4.286  -6.121
  128   1HG   ARG  13           HG2      ARG  13  35.111  -6.820  -5.546
  129   2HG   ARG  13           HG1      ARG  13  33.408  -6.971  -5.984
  130   1HD   ARG  13           HD2      ARG  13  34.986  -7.345  -7.876
  131   2HD   ARG  13           HD1      ARG  13  33.816  -6.056  -8.155
  132    HE   ARG  13           HE       ARG  13  36.330  -5.145  -7.092
  133   1HH1  ARG  13          HH11      ARG  13  34.555  -5.920  -9.995
  134   2HH1  ARG  13          HH12      ARG  13  35.531  -4.913 -11.010
  135   1HH2  ARG  13          HH21      ARG  13  37.615  -3.819  -8.426
  136   2HH2  ARG  13          HH22      ARG  13  37.269  -3.721 -10.121