*HEADER    METAL BINDING PROTEIN                   03-APR-18   6CXQ              
*TITLE     HRFLRH PEPTIDE NMR STRUCTURE IN THE PRESENCE OF CO2                   
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: HEXAPEPTIDE HRFLRH;                                        
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 ORGANISM_SCIENTIFIC: PHYLLOMEDUSA CENTRALIS;                         
*SOURCE   4 ORGANISM_COMMON: MATO GROSSO LEAF FROG;                              
*SOURCE   5 ORGANISM_TAXID: 536631                                               
*KEYWDS    AMPHIBIAN SKIN SECRETION, METAL AFFINITY, CO2 AFFINITY, METAL BINDING 
*KEYWDS   2 PROTEIN                                                              
*EXPDTA    SOLUTION NMR                                                          
*NUMMDL    20                                                                    
*AUTHOR    D.A.T.PIRES,L.M.R.ARAKE,L.P.SILVA,A.LOPEZ-CASTILLO,M.V.PRATES,        
*AUTHOR   2 C.J.NASCIMENTO,C.BLOCH JR                                            
*REVDAT   1   04-JUL-18 6CXQ    0                                                
# Restraints file 1: noe6.tbl
assign (resid 1 and name HD2) (resid 1 and name HB#) 3.400 1.6 0.0 ! 	 noe6.10
assign (resid 3 and name HN) (resid 2 and name HB#) 5.000 3.2 0.0 ! 	 noe6.17
assign (resid 4 and name HN) (resid 2 and name HB#) 3.400 1.6 0.0 ! 	 noe6.19
assign (resid 4 and name HN) (resid 4 and name HB#) 5.000 3.2 0.0 ! 	 noe6.21
assign (resid 4 and name HA) (resid 2 and name HB#) 3.400 1.6 0.0 ! 	 noe6.27
assign (resid 4 and name HB#) (resid 4 and name HD2#) 2.800 1.0 0.0 ! 	 noe6.30
assign (resid 4 and name HN) (resid 5 and name HD#) 5.000 3.2 0.0 ! 	 noe6.40
assign (resid 3 and name HD#) (resid 3 and name HA) 2.800 1.0 0.0 ! 	 noe6.44
assign (resid 5 and name HE) (resid 5 and name HD#) 3.400 1.6 0.0 ! 	 noe6.47
assign (resid 2 and name HE) (resid 2 and name HD#) 5.000 3.2 0.0 ! 	 noe6.48
assign (resid 5 and name HA) (resid 5 and name HD#) 3.400 1.6 0.0 ! 	 noe6.52
assign (resid 2 and name HB#) (resid 4 and name HN) 5.000 3.2 0.0 ! 	 noe6.67
assign (resid 4 and name HB#) (resid 4 and name HN) 5.000 3.2 0.0 ! 	 noe6.69
assign (resid 3 and name HB1) (resid 3 and name HD#) 3.400 1.6 0.0 ! 	 noe6.70
assign (resid 3 and name HB2) (resid 3 and name HD#) 2.800 1.0 0.0 ! 	 noe6.71
assign (resid 5 and name HD#) (resid 5 and name HE) 5.000 3.2 0.0 ! 	 noe6.72
assign (resid 2 and name HD#) (resid 2 and name HE) 5.000 3.2 0.0 ! 	 noe6.73
assign (resid 1 and name HB#) (resid 1 and name HD2) 5.000 3.2 0.0 ! 	 noe6.75
assign (resid 4 and name HB#) (resid 4 and name HA) 3.400 1.6 0.0 ! 	 noe6.82
assign (resid 2 and name HB#) (resid 2 and name HD#) 3.400 1.6 0.0 ! 	 noe6.97
assign (resid 4 and name HB#) (resid 6 and name HB1) 3.400 1.6 0.0 ! 	 noe6.101
assign (resid 1 and name HB#) (resid 1 and name HA) 2.800 1.0 0.0 ! 	 noe6.129
assign (resid 1 and name HB#) (resid 2 and name HA) 5.000 3.2 0.0 ! 	 noe6.130
assign (resid 5 and name HA) (resid 4 and name HB#) 5.000 3.2 0.0 ! 	 noe6.144
assign (resid 2 and name HD#) (resid 2 and name HG1) 3.400 1.6 0.0 ! 	 noe6.145
assign (resid 2 and name HD#) (resid 2 and name HB#) 3.400 1.6 0.0 ! 	 noe6.146
assign (resid 3 and name HZ) (resid 3 and name HE#) 2.800 1.0 0.0 ! 	 noe6.154
assign (resid 3 and name HE#) (resid 3 and name HZ) 2.800 1.0 0.0 ! 	 noe6.155
assign (resid 2 and name HD#) (resid 4 and name HA) 3.400 1.6 0.0 ! 	 noe6.158
assign (resid 4 and name HD2#) (resid 4 and name HB#) 2.800 1.0 0.0 ! 	 noe6.161
assign (resid 4 and name HD1#) (resid 4 and name HB#) 2.800 1.0 0.0 ! 	 noe6.162
assign (resid 5 and name HD#) (resid 5 and name HB1) 3.400 1.6 0.0 ! 	 noe6.170
assign (resid 5 and name HD#) (resid 5 and name HB2) 3.400 1.6 0.0 ! 	 noe6.171
assign (resid 2 and name HD#) (resid 2 and name HG2) 3.400 1.6 0.0 ! 	 noe6.175
assign (resid 1 and name HA) (resid 1 and name HE1) 5.000 3.2 0.0 ! 	 noe6.60
assign (resid 1 and name HA) (resid 2 and name HG2) 5.000 3.2 0.0 ! 	 noe6.29
assign (resid 2 and name HG2) (resid 1 and name HA) 3.400 1.6 0.0 ! 	 noe6.85
assign (resid 2 and name HG1) (resid 2 and name HD1) 5.000 3.2 0.0 ! 	 noe6.102
assign (resid 2 and name HG2) (resid 2 and name HD2) 2.800 1.0 0.0 ! 	 noe6.99
assign (resid 3 and name HN) (resid 2 and name HA) 2.800 1.0 0.0 ! 	 noe6.0
assign (resid 2 and name HA) (resid 3 and name HN) 3.400 1.6 0.0 ! 	 noe6.58
assign (resid 3 and name HB1) (resid 3 and name HA) 2.800 1.0 0.0 ! 	 noe6.149
assign (resid 3 and name HA) (resid 3 and name HB1) 5.000 3.2 0.0 ! 	 noe6.152
assign (resid 3 and name HB2) (resid 3 and name HA) 2.800 1.0 0.0 ! 	 noe6.148
assign (resid 3 and name HB2) (resid 3 and name HB1) 2.800 1.0 0.0 ! 	 noe6.91
assign (resid 3 and name HB1) (resid 3 and name HB2) 2.800 1.0 0.0 ! 	 noe6.92
assign (resid 3 and name HD1) (resid 3 and name HB1) 2.800 1.0 0.0 ! 	 noe6.13
assign (resid 3 and name HD1) (resid 3 and name HB2) 2.800 1.0 0.0 ! 	 noe6.14
assign (resid 3 and name HN) (resid 3 and name HA) 5.000 3.2 0.0 ! 	 noe6.6
assign (resid 3 and name HN) (resid 3 and name HB1) 3.400 1.6 0.0 ! 	 noe6.32
assign (resid 3 and name HB1) (resid 3 and name HN) 5.000 3.2 0.0 ! 	 noe6.65
assign (resid 3 and name HN) (resid 3 and name HB2) 5.000 3.2 0.0 ! 	 noe6.33
assign (resid 3 and name HB2) (resid 3 and name HN) 5.000 3.2 0.0 ! 	 noe6.64
assign (resid 2 and name HB2) (resid 4 and name HA) 2.800 1.0 0.0 ! 	 noe6.84
assign (resid 4 and name HN) (resid 2 and name HG2) 5.000 3.2 0.0 ! 	 noe6.20
assign (resid 4 and name HA) (resid 3 and name HA) 5.000 3.2 0.0 ! 	 noe6.169
assign (resid 3 and name HD2) (resid 4 and name HB2) 5.000 3.2 0.0 ! 	 noe6.159
assign (resid 4 and name HN) (resid 3 and name HA) 2.800 1.0 0.0 ! 	 noe6.5
assign (resid 4 and name HN) (resid 3 and name HB1) 5.000 3.2 0.0 ! 	 noe6.37
assign (resid 3 and name HB1) (resid 4 and name HN) 5.000 3.2 0.0 ! 	 noe6.157
assign (resid 4 and name HN) (resid 3 and name HB2) 5.000 3.2 0.0 ! 	 noe6.36
assign (resid 3 and name HB2) (resid 4 and name HN) 5.000 3.2 0.0 ! 	 noe6.156
assign (resid 4 and name HA) (resid 4 and name HD1#) 5.000 3.2 0.0 ! 	 noe6.24
assign (resid 4 and name HD1#) (resid 4 and name HA) 3.400 1.6 0.0 ! 	 noe6.132
assign (resid 4 and name HA) (resid 4 and name HD2#) 5.000 3.2 0.0 ! 	 noe6.25
assign (resid 4 and name HD2#) (resid 4 and name HA) 5.000 3.2 0.0 ! 	 noe6.133
assign (resid 4 and name HG) (resid 4 and name HA) 2.800 1.0 0.0 ! 	 noe6.83
assign (resid 4 and name HG) (resid 4 and name HD1#) 3.400 1.6 0.0 ! 	 noe6.31
assign (resid 4 and name HD1#) (resid 4 and name HG) 2.800 1.0 0.0 ! 	 noe6.164
assign (resid 4 and name HD2#) (resid 4 and name HG) 3.400 1.6 0.0 ! 	 noe6.163
assign (resid 4 and name HN) (resid 4 and name HA) 3.400 1.6 0.0 ! 	 noe6.4
assign (resid 4 and name HA) (resid 4 and name HN) 3.400 1.6 0.0 ! 	 noe6.59
assign (resid 4 and name HN) (resid 4 and name HG) 2.800 1.0 0.0 ! 	 noe6.23
assign (resid 4 and name HG) (resid 4 and name HN) 3.400 1.6 0.0 ! 	 noe6.68
assign (resid 5 and name HN) (resid 4 and name HA) 2.800 1.0 0.0 ! 	 noe6.7
assign (resid 5 and name HA) (resid 5 and name HB1) 5.000 3.2 0.0 ! 	 noe6.28
assign (resid 5 and name HB1) (resid 5 and name HA) 3.400 1.6 0.0 ! 	 noe6.87
assign (resid 5 and name HA) (resid 5 and name HB2) 3.400 1.6 0.0 ! 	 noe6.39
assign (resid 5 and name HB2) (resid 5 and name HA) 3.400 1.6 0.0 ! 	 noe6.88
assign (resid 5 and name HB1) (resid 5 and name HB2) 2.800 1.0 0.0 ! 	 noe6.104
assign (resid 5 and name HB2) (resid 5 and name HB1) 2.800 1.0 0.0 ! 	 noe6.105
assign (resid 5 and name HB2) (resid 5 and name HB1) 3.400 1.6 0.0 ! 	 noe6.106
assign (resid 5 and name HB1) (resid 5 and name HB2) 3.400 1.6 0.0 ! 	 noe6.107
assign (resid 5 and name HB1) (resid 5 and name HD1) 2.800 1.0 0.0 ! 	 noe6.96
assign (resid 5 and name HB2) (resid 5 and name HD2) 3.400 1.6 0.0 ! 	 noe6.95
assign (resid 5 and name HB1) (resid 5 and name HE) 5.000 3.2 0.0 ! 	 noe6.174
assign (resid 5 and name HG1) (resid 5 and name HB2) 3.400 1.6 0.0 ! 	 noe6.114
assign (resid 5 and name HG1) (resid 5 and name HD1) 5.000 3.2 0.0 ! 	 noe6.98
assign (resid 5 and name HG2) (resid 5 and name HA) 5.000 3.2 0.0 ! 	 noe6.86
assign (resid 5 and name HA) (resid 5 and name HG2) 5.000 3.2 0.0 ! 	 noe6.172
assign (resid 5 and name HG2) (resid 5 and name HB2) 2.800 1.0 0.0 ! 	 noe6.108
assign (resid 5 and name HB2) (resid 5 and name HG2) 2.800 1.0 0.0 ! 	 noe6.109
assign (resid 5 and name HG2) (resid 5 and name HD2) 2.800 1.0 0.0 ! 	 noe6.103
assign (resid 5 and name HN) (resid 5 and name HA) 3.400 1.6 0.0 ! 	 noe6.8
assign (resid 5 and name HA) (resid 6 and name HA) 5.000 3.2 0.0 ! 	 noe6.168
assign (resid 5 and name HE) (resid 6 and name HA) 5.000 3.2 0.0 ! 	 noe6.50
assign (resid 6 and name HN) (resid 5 and name HA) 3.400 1.6 0.0 ! 	 noe6.2
assign (resid 5 and name HA) (resid 6 and name HN) 5.000 3.2 0.0 ! 	 noe6.61
assign (resid 6 and name HB1) (resid 6 and name HA) 2.800 1.0 0.0 ! 	 noe6.147
assign (resid 6 and name HA) (resid 6 and name HB1) 5.000 3.2 0.0 ! 	 noe6.151
assign (resid 6 and name HB2) (resid 6 and name HA) 3.400 1.6 0.0 ! 	 noe6.150
assign (resid 6 and name HA) (resid 6 and name HB2) 5.000 3.2 0.0 ! 	 noe6.153
assign (resid 6 and name HB2) (resid 6 and name HB1) 2.800 1.0 0.0 ! 	 noe6.93
assign (resid 6 and name HB1) (resid 6 and name HB2) 2.800 1.0 0.0 ! 	 noe6.94
assign (resid 6 and name HD2) (resid 6 and name HB1) 5.000 3.2 0.0 ! 	 noe6.11
assign (resid 6 and name HB1) (resid 6 and name HD2) 5.000 3.2 0.0 ! 	 noe6.74
assign (resid 6 and name HD2) (resid 6 and name HB2) 5.000 3.2 0.0 ! 	 noe6.12
assign (resid 6 and name HB2) (resid 6 and name HD2) 5.000 3.2 0.0 ! 	 noe6.125
assign (resid 6 and name HN) (resid 6 and name HA) 5.000 3.2 0.0 ! 	 noe6.9
assign (resid 6 and name HN) (resid 6 and name HB1) 5.000 3.2 0.0 ! 	 noe6.34
assign (resid 6 and name HB1) (resid 6 and name HN) 5.000 3.2 0.0 ! 	 noe6.63
assign (resid 6 and name HN) (resid 6 and name HB2) 5.000 3.2 0.0 ! 	 noe6.35
assign (resid 6 and name HB2) (resid 6 and name HN) 5.000 3.2 0.0 ! 	 noe6.62
  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1    H1   HIS   1           HT1      HIS   1   6.906  -3.210   4.872
    2    H2   HIS   1           HT2      HIS   1   6.467  -1.739   5.638
    3    H3   HIS   1           HT3      HIS   1   7.970  -1.868   4.821
    4    HA   HIS   1           HA       HIS   1   6.659  -0.702   3.380
    5    HB2  HIS   1           HB2      HIS   1   7.446  -3.379   2.831
    6    HB3  HIS   1           HB1      HIS   1   5.900  -3.123   2.028
    7    HD1  HIS   1           HD1      HIS   1   5.829  -1.145   0.255
    8    HD2  HIS   1           HD2      HIS   1   9.609  -2.185   1.632
    9    HE1  HIS   1           HE1      HIS   1   7.444  -0.113  -1.371
   10    HE2  HIS   1           HE2      HIS   1   9.726  -0.680  -0.468
   11    H    ARG   2           HN       ARG   2   4.599  -1.686   1.727
   12    HA   ARG   2           HA       ARG   2   2.363  -2.053   3.516
   13    HB2  ARG   2           HB2      ARG   2   1.776   0.092   1.643
   14    HB3  ARG   2           HB1      ARG   2   1.507   0.001   3.393
   15    HG2  ARG   2           HG2      ARG   2   3.534   0.921   3.903
   16    HG3  ARG   2           HG1      ARG   2   4.262   0.285   2.448
   17    HD2  ARG   2           HD2      ARG   2   4.164   2.634   2.149
   18    HD3  ARG   2           HD1      ARG   2   2.891   1.948   1.142
   19    HE   ARG   2           HE       ARG   2   1.785   2.574   3.628
   20   HH11  ARG   2          HH11      ARG   2   3.169   4.211   0.874
   21   HH12  ARG   2          HH12      ARG   2   2.231   5.649   1.099
   22   HH21  ARG   2          HH21      ARG   2   0.550   4.464   3.926
   23   HH22  ARG   2          HH22      ARG   2   0.744   5.793   2.832
   24    H    PHE   3           HN       PHE   3   0.324  -2.501   2.424
   25    HA   PHE   3           HA       PHE   3   0.757  -3.867  -0.108
   26    HB2  PHE   3           HB2      PHE   3  -0.803  -4.470   2.108
   27    HB3  PHE   3           HB1      PHE   3  -1.966  -3.889   0.918
   28    HD1  PHE   3           HD1      PHE   3  -2.141  -6.561   1.943
   29    HD2  PHE   3           HD2      PHE   3   0.156  -5.080  -1.313
   30    HE1  PHE   3           HE1      PHE   3  -2.178  -8.795   0.908
   31    HE2  PHE   3           HE2      PHE   3   0.126  -7.306  -2.356
   32    HZ   PHE   3           HZ       PHE   3  -1.043  -9.168  -1.246
   33    H    LEU   4           HN       LEU   4   0.866  -1.019   0.172
   34    HA   LEU   4           HA       LEU   4   0.179   0.910  -0.717
   35    HB2  LEU   4           HB2      LEU   4  -0.403  -1.143  -2.798
   36    HB3  LEU   4           HB1      LEU   4  -1.001   0.484  -3.065
   37    HG   LEU   4           HG       LEU   4   1.599   0.975  -2.385
   38   HD11  LEU   4          HD11      LEU   4   1.408  -1.768  -3.480
   39   HD12  LEU   4          HD12      LEU   4   2.599  -1.059  -2.389
   40   HD13  LEU   4          HD13      LEU   4   2.683  -0.731  -4.120
   41   HD21  LEU   4          HD21      LEU   4   1.007   0.379  -5.235
   42   HD22  LEU   4          HD22      LEU   4   1.778   1.789  -4.508
   43   HD23  LEU   4          HD23      LEU   4   0.027   1.597  -4.418
   44    H    ARG   5           HN       ARG   5  -1.888   1.919  -2.004
   45    HA   ARG   5           HA       ARG   5  -4.241   1.133  -0.424
   46    HB2  ARG   5           HB2      ARG   5  -4.915   3.526  -0.493
   47    HB3  ARG   5           HB1      ARG   5  -3.393   3.249   0.367
   48    HG2  ARG   5           HG2      ARG   5  -3.262   3.900  -2.514
   49    HG3  ARG   5           HG1      ARG   5  -3.683   5.189  -1.389
   50    HD2  ARG   5           HD2      ARG   5  -1.707   5.052  -0.309
   51    HD3  ARG   5           HD1      ARG   5  -1.407   3.389  -0.786
   52    HE   ARG   5           HE       ARG   5  -1.275   4.677  -3.134
   53   HH11  ARG   5          HH11      ARG   5   0.227   5.345  -0.053
   54   HH12  ARG   5          HH12      ARG   5   1.621   6.094  -0.755
   55   HH21  ARG   5          HH21      ARG   5   0.560   5.662  -4.056
   56   HH22  ARG   5          HH22      ARG   5   1.811   6.275  -3.026
   57    H    HIS   6           HN       HIS   6  -3.320   0.411  -3.214
   58    HA   HIS   6           HA       HIS   6  -4.735   1.676  -5.205
   59    HB2  HIS   6           HB2      HIS   6  -4.615  -0.417  -6.459
   60    HB3  HIS   6           HB1      HIS   6  -3.096  -0.124  -5.600
   61    HD1  HIS   6           HD1      HIS   6  -2.803  -1.551  -3.325
   62    HD2  HIS   6           HD2      HIS   6  -5.766  -2.831  -5.942
   63    HE1  HIS   6           HE1      HIS   6  -3.341  -3.907  -2.630
   64    HE2  HIS   6           HE2      HIS   6  -5.073  -4.691  -4.283
  Start of MODEL    2
    1    H1   HIS   1           HT1      HIS   1   8.040  -2.096   4.688
    2    H2   HIS   1           HT2      HIS   1   6.704  -3.112   5.045
    3    H3   HIS   1           HT3      HIS   1   6.686  -1.466   5.529
    4    HA   HIS   1           HA       HIS   1   6.765  -0.812   3.208
    5    HB2  HIS   1           HB2      HIS   1   7.601  -3.385   2.815
    6    HB3  HIS   1           HB1      HIS   1   5.907  -3.507   2.352
    7    HD1  HIS   1           HD1      HIS   1   8.381  -0.699   1.671
    8    HD2  HIS   1           HD2      HIS   1   5.981  -3.420  -0.354
    9    HE1  HIS   1           HE1      HIS   1   8.609  -0.115  -0.765
   10    HE2  HIS   1           HE2      HIS   1   7.217  -1.830  -1.976
   11    H    ARG   2           HN       ARG   2   4.628  -1.844   1.678
   12    HA   ARG   2           HA       ARG   2   2.393  -1.926   3.492
   13    HB2  ARG   2           HB2      ARG   2   1.846   0.107   1.512
   14    HB3  ARG   2           HB1      ARG   2   1.699   0.174   3.277
   15    HG2  ARG   2           HG2      ARG   2   3.769   1.061   3.565
   16    HG3  ARG   2           HG1      ARG   2   4.400   0.201   2.179
   17    HD2  ARG   2           HD2      ARG   2   2.409   2.184   1.434
   18    HD3  ARG   2           HD1      ARG   2   3.794   2.890   2.267
   19    HE   ARG   2           HE       ARG   2   3.740   1.901  -0.386
   20   HH11  ARG   2          HH11      ARG   2   5.791   2.095   2.430
   21   HH12  ARG   2          HH12      ARG   2   7.262   2.027   1.519
   22   HH21  ARG   2          HH21      ARG   2   5.672   1.811  -1.587
   23   HH22  ARG   2          HH22      ARG   2   7.195   1.866  -0.763
   24    H    PHE   3           HN       PHE   3   0.354  -2.427   2.485
   25    HA   PHE   3           HA       PHE   3   0.692  -3.900  -0.001
   26    HB2  PHE   3           HB2      PHE   3  -0.777  -4.426   2.283
   27    HB3  PHE   3           HB1      PHE   3  -1.990  -3.853   1.141
   28    HD1  PHE   3           HD1      PHE   3  -2.157  -6.498   2.229
   29    HD2  PHE   3           HD2      PHE   3   0.006  -5.125  -1.163
   30    HE1  PHE   3           HE1      PHE   3  -2.276  -8.754   1.247
   31    HE2  PHE   3           HE2      PHE   3  -0.107  -7.372  -2.153
   32    HZ   PHE   3           HZ       PHE   3  -1.250  -9.191  -0.949
   33    H    LEU   4           HN       LEU   4   0.811  -1.037   0.179
   34    HA   LEU   4           HA       LEU   4   0.095   0.861  -0.758
   35    HB2  LEU   4           HB2      LEU   4  -0.820  -1.170  -2.793
   36    HB3  LEU   4           HB1      LEU   4  -0.920   0.559  -3.071
   37    HG   LEU   4           HG       LEU   4   1.665   0.434  -2.451
   38   HD11  LEU   4          HD11      LEU   4   0.867  -2.343  -3.066
   39   HD12  LEU   4          HD12      LEU   4   2.187  -1.733  -2.069
   40   HD13  LEU   4          HD13      LEU   4   2.345  -1.753  -3.826
   41   HD21  LEU   4          HD21      LEU   4   2.076   0.780  -4.675
   42   HD22  LEU   4          HD22      LEU   4   0.334   1.051  -4.635
   43   HD23  LEU   4          HD23      LEU   4   0.973  -0.495  -5.191
   44    H    ARG   5           HN       ARG   5  -1.980   1.866  -1.971
   45    HA   ARG   5           HA       ARG   5  -4.281   1.156  -0.286
   46    HB2  ARG   5           HB2      ARG   5  -5.002   3.539  -0.643
   47    HB3  ARG   5           HB1      ARG   5  -3.513   3.337   0.292
   48    HG2  ARG   5           HG2      ARG   5  -3.260   3.703  -2.629
   49    HG3  ARG   5           HG1      ARG   5  -3.737   5.098  -1.665
   50    HD2  ARG   5           HD2      ARG   5  -1.815   5.056  -0.452
   51    HD3  ARG   5           HD1      ARG   5  -1.463   3.377  -0.825
   52    HE   ARG   5           HE       ARG   5  -1.274   4.555  -3.234
   53   HH11  ARG   5          HH11      ARG   5   0.119   5.361  -0.135
   54   HH12  ARG   5          HH12      ARG   5   1.532   6.092  -0.820
   55   HH21  ARG   5          HH21      ARG   5   0.584   5.516  -4.134
   56   HH22  ARG   5          HH22      ARG   5   1.796   6.180  -3.089
   57    H    HIS   6           HN       HIS   6  -3.125   1.325  -3.472
   58    HA   HIS   6           HA       HIS   6  -5.217   2.034  -5.058
   59    HB2  HIS   6           HB2      HIS   6  -4.313   0.572  -6.763
   60    HB3  HIS   6           HB1      HIS   6  -2.978   1.293  -5.851
   61    HD1  HIS   6           HD1      HIS   6  -1.315  -0.288  -4.882
   62    HD2  HIS   6           HD2      HIS   6  -4.835  -2.199  -5.985
   63    HE1  HIS   6           HE1      HIS   6  -0.869  -2.744  -4.579
   64    HE2  HIS   6           HE2      HIS   6  -2.983  -3.885  -5.340
  Start of MODEL    3
    1    H1   HIS   1           HT1      HIS   1   6.565  -1.622   5.529
    2    H2   HIS   1           HT2      HIS   1   8.043  -1.826   4.681
    3    H3   HIS   1           HT3      HIS   1   6.945  -3.137   4.824
    4    HA   HIS   1           HA       HIS   1   6.724  -0.696   3.220
    5    HB2  HIS   1           HB2      HIS   1   7.662  -3.190   2.660
    6    HB3  HIS   1           HB1      HIS   1   5.962  -3.385   2.246
    7    HD1  HIS   1           HD1      HIS   1   7.890  -0.199   1.667
    8    HD2  HIS   1           HD2      HIS   1   6.300  -3.374  -0.491
    9    HE1  HIS   1           HE1      HIS   1   8.091   0.463  -0.751
   10    HE2  HIS   1           HE2      HIS   1   7.048  -1.438  -2.034
   11    H    ARG   2           HN       ARG   2   4.598  -1.747   1.667
   12    HA   ARG   2           HA       ARG   2   2.402  -1.955   3.526
   13    HB2  ARG   2           HB2      ARG   2   1.795   0.094   1.559
   14    HB3  ARG   2           HB1      ARG   2   1.595   0.111   3.321
   15    HG2  ARG   2           HG2      ARG   2   3.648   1.027   3.696
   16    HG3  ARG   2           HG1      ARG   2   4.318   0.277   2.268
   17    HD2  ARG   2           HD2      ARG   2   2.285   2.166   1.524
   18    HD3  ARG   2           HD1      ARG   2   3.493   2.937   2.551
   19    HE   ARG   2           HE       ARG   2   4.614   1.365   0.421
   20   HH11  ARG   2          HH11      ARG   2   3.362   4.498   1.313
   21   HH12  ARG   2          HH12      ARG   2   4.233   5.337   0.074
   22   HH21  ARG   2          HH21      ARG   2   5.760   2.467  -1.209
   23   HH22  ARG   2          HH22      ARG   2   5.593   4.184  -1.359
   24    H    PHE   3           HN       PHE   3   0.344  -2.467   2.529
   25    HA   PHE   3           HA       PHE   3   0.691  -3.954   0.055
   26    HB2  PHE   3           HB2      PHE   3  -0.813  -4.421   2.346
   27    HB3  PHE   3           HB1      PHE   3  -2.002  -3.909   1.150
   28    HD1  PHE   3           HD1      PHE   3  -2.144  -6.513   2.345
   29    HD2  PHE   3           HD2      PHE   3   0.056  -5.236  -1.060
   30    HE1  PHE   3           HE1      PHE   3  -2.209  -8.807   1.450
   31    HE2  PHE   3           HE2      PHE   3  -0.002  -7.522  -1.963
   32    HZ   PHE   3           HZ       PHE   3  -1.137  -9.312  -0.708
   33    H    LEU   4           HN       LEU   4   0.806  -1.086   0.205
   34    HA   LEU   4           HA       LEU   4   0.097   0.797  -0.765
   35    HB2  LEU   4           HB2      LEU   4  -0.824  -1.260  -2.771
   36    HB3  LEU   4           HB1      LEU   4  -0.914   0.465  -3.073
   37    HG   LEU   4           HG       LEU   4   1.674   0.322  -2.438
   38   HD11  LEU   4          HD11      LEU   4   2.171  -1.853  -2.060
   39   HD12  LEU   4          HD12      LEU   4   2.330  -1.872  -3.817
   40   HD13  LEU   4          HD13      LEU   4   0.844  -2.446  -3.060
   41   HD21  LEU   4          HD21      LEU   4   0.176   0.050  -4.972
   42   HD22  LEU   4          HD22      LEU   4   1.904  -0.297  -5.031
   43   HD23  LEU   4          HD23      LEU   4   1.339   1.275  -4.464
   44    H    ARG   5           HN       ARG   5  -1.967   1.808  -1.967
   45    HA   ARG   5           HA       ARG   5  -4.289   1.080  -0.316
   46    HB2  ARG   5           HB2      ARG   5  -4.969   3.486  -0.571
   47    HB3  ARG   5           HB1      ARG   5  -3.490   3.221   0.366
   48    HG2  ARG   5           HG2      ARG   5  -3.215   3.715  -2.534
   49    HG3  ARG   5           HG1      ARG   5  -3.668   5.072  -1.506
   50    HD2  ARG   5           HD2      ARG   5  -1.753   4.926  -0.285
   51    HD3  ARG   5           HD1      ARG   5  -1.427   3.266  -0.755
   52    HE   ARG   5           HE       ARG   5  -1.219   4.586  -3.090
   53   HH11  ARG   5          HH11      ARG   5   0.193   5.165   0.049
   54   HH12  ARG   5          HH12      ARG   5   1.623   5.902  -0.591
   55   HH21  ARG   5          HH21      ARG   5   0.662   5.556  -3.934
   56   HH22  ARG   5          HH22      ARG   5   1.890   6.124  -2.852
   57    H    HIS   6           HN       HIS   6  -3.106   1.278  -3.473
   58    HA   HIS   6           HA       HIS   6  -5.130   2.137  -5.071
   59    HB2  HIS   6           HB2      HIS   6  -4.301   0.658  -6.792
   60    HB3  HIS   6           HB1      HIS   6  -2.930   1.257  -5.847
   61    HD1  HIS   6           HD1      HIS   6  -2.902  -0.701  -3.525
   62    HD2  HIS   6           HD2      HIS   6  -3.529  -1.850  -7.469
   63    HE1  HIS   6           HE1      HIS   6  -2.261  -3.130  -3.627
   64    HE2  HIS   6           HE2      HIS   6  -2.728  -3.825  -6.003
  Start of MODEL    4
    1    H1   HIS   1           HT1      HIS   1   7.972  -1.987   4.833
    2    H2   HIS   1           HT2      HIS   1   6.815  -3.250   4.949
    3    H3   HIS   1           HT3      HIS   1   6.478  -1.709   5.627
    4    HA   HIS   1           HA       HIS   1   6.753  -0.817   3.316
    5    HB2  HIS   1           HB2      HIS   1   7.526  -3.437   2.862
    6    HB3  HIS   1           HB1      HIS   1   5.875  -3.406   2.252
    7    HD1  HIS   1           HD1      HIS   1   8.522  -0.694   1.983
    8    HD2  HIS   1           HD2      HIS   1   6.248  -3.199  -0.429
    9    HE1  HIS   1           HE1      HIS   1   9.016   0.017  -0.378
   10    HE2  HIS   1           HE2      HIS   1   7.560  -1.453  -1.815
   11    H    ARG   2           HN       ARG   2   4.635  -1.817   1.703
   12    HA   ARG   2           HA       ARG   2   2.370  -1.922   3.480
   13    HB2  ARG   2           HB2      ARG   2   1.865   0.140   1.516
   14    HB3  ARG   2           HB1      ARG   2   1.684   0.183   3.279
   15    HG2  ARG   2           HG2      ARG   2   3.752   1.056   3.621
   16    HG3  ARG   2           HG1      ARG   2   4.407   0.215   2.235
   17    HD2  ARG   2           HD2      ARG   2   2.452   2.185   1.428
   18    HD3  ARG   2           HD1      ARG   2   3.751   2.912   2.372
   19    HE   ARG   2           HE       ARG   2   5.082   1.387   0.585
   20   HH11  ARG   2          HH11      ARG   2   2.574   3.792   0.250
   21   HH12  ARG   2          HH12      ARG   2   3.102   4.304  -1.318
   22   HH21  ARG   2          HH21      ARG   2   5.777   2.061  -1.477
   23   HH22  ARG   2          HH22      ARG   2   4.919   3.322  -2.298
   24    H    PHE   3           HN       PHE   3   0.360  -2.446   2.449
   25    HA   PHE   3           HA       PHE   3   0.737  -3.865  -0.062
   26    HB2  PHE   3           HB2      PHE   3  -0.773  -4.421   2.202
   27    HB3  PHE   3           HB1      PHE   3  -1.962  -3.875   1.022
   28    HD1  PHE   3           HD1      PHE   3  -2.100  -6.522   2.115
   29    HD2  PHE   3           HD2      PHE   3   0.122  -5.109  -1.222
   30    HE1  PHE   3           HE1      PHE   3  -2.144  -8.782   1.135
   31    HE2  PHE   3           HE2      PHE   3   0.084  -7.360  -2.209
   32    HZ   PHE   3           HZ       PHE   3  -1.051  -9.202  -1.031
   33    H    LEU   4           HN       LEU   4   0.846  -1.013   0.145
   34    HA   LEU   4           HA       LEU   4   0.133   0.893  -0.773
   35    HB2  LEU   4           HB2      LEU   4  -0.803  -1.105  -2.833
   36    HB3  LEU   4           HB1      LEU   4  -0.862   0.629  -3.090
   37    HG   LEU   4           HG       LEU   4   1.708   0.469  -2.483
   38   HD11  LEU   4          HD11      LEU   4   2.716  -1.579  -3.308
   39   HD12  LEU   4          HD12      LEU   4   1.119  -2.262  -3.615
   40   HD13  LEU   4          HD13      LEU   4   1.631  -1.926  -1.961
   41   HD21  LEU   4          HD21      LEU   4   0.590   1.219  -4.619
   42   HD22  LEU   4          HD22      LEU   4   0.760  -0.442  -5.188
   43   HD23  LEU   4          HD23      LEU   4   2.194   0.508  -4.797
   44    H    ARG   5           HN       ARG   5  -1.957   1.892  -2.004
   45    HA   ARG   5           HA       ARG   5  -4.243   1.189  -0.294
   46    HB2  ARG   5           HB2      ARG   5  -4.963   3.569  -0.636
   47    HB3  ARG   5           HB1      ARG   5  -3.455   3.370   0.269
   48    HG2  ARG   5           HG2      ARG   5  -3.264   3.733  -2.657
   49    HG3  ARG   5           HG1      ARG   5  -3.721   5.128  -1.685
   50    HD2  ARG   5           HD2      ARG   5  -1.774   5.090  -0.514
   51    HD3  ARG   5           HD1      ARG   5  -1.431   3.409  -0.890
   52    HE   ARG   5           HE       ARG   5  -1.291   4.580  -3.305
   53   HH11  ARG   5          HH11      ARG   5   0.165   5.400  -0.239
   54   HH12  ARG   5          HH12      ARG   5   1.563   6.128  -0.956
   55   HH21  ARG   5          HH21      ARG   5   0.548   5.539  -4.248
   56   HH22  ARG   5          HH22      ARG   5   1.780   6.207  -3.231
   57    H    HIS   6           HN       HIS   6  -3.140   1.141  -3.458
   58    HA   HIS   6           HA       HIS   6  -5.174   1.940  -5.083
   59    HB2  HIS   6           HB2      HIS   6  -4.437   0.254  -6.686
   60    HB3  HIS   6           HB1      HIS   6  -3.042   0.989  -5.882
   61    HD1  HIS   6           HD1      HIS   6  -3.688  -2.067  -7.158
   62    HD2  HIS   6           HD2      HIS   6  -2.805  -0.902  -3.268
   63    HE1  HIS   6           HE1      HIS   6  -2.784  -4.124  -6.028
   64    HE2  HIS   6           HE2      HIS   6  -2.341  -3.417  -3.651
  Start of MODEL    5
    1    H1   HIS   1           HT1      HIS   1   6.452  -1.783   5.626
    2    H2   HIS   1           HT2      HIS   1   7.956  -1.976   4.822
    3    H3   HIS   1           HT3      HIS   1   6.845  -3.281   4.892
    4    HA   HIS   1           HA       HIS   1   6.700  -0.797   3.348
    5    HB2  HIS   1           HB2      HIS   1   7.417  -3.490   2.853
    6    HB3  HIS   1           HB1      HIS   1   5.861  -3.243   2.068
    7    HD1  HIS   1           HD1      HIS   1   5.991  -0.630   0.771
    8    HD2  HIS   1           HD2      HIS   1   9.359  -3.048   1.045
    9    HE1  HIS   1           HE1      HIS   1   7.535   0.160  -1.049
   10    HE2  HIS   1           HE2      HIS   1   9.603  -1.258  -0.805
   11    H    ARG   2           HN       ARG   2   4.610  -1.758   1.702
   12    HA   ARG   2           HA       ARG   2   2.353  -2.013   3.478
   13    HB2  ARG   2           HB2      ARG   2   1.811   0.125   1.599
   14    HB3  ARG   2           HB1      ARG   2   1.594   0.074   3.357
   15    HG2  ARG   2           HG2      ARG   2   3.645   0.963   3.787
   16    HG3  ARG   2           HG1      ARG   2   4.331   0.239   2.352
   17    HD2  ARG   2           HD2      ARG   2   2.328   2.197   1.657
   18    HD3  ARG   2           HD1      ARG   2   3.584   2.901   2.674
   19    HE   ARG   2           HE       ARG   2   4.998   1.553   0.810
   20   HH11  ARG   2          HH11      ARG   2   2.415   3.891   0.602
   21   HH12  ARG   2          HH12      ARG   2   2.950   4.532  -0.915
   22   HH21  ARG   2          HH21      ARG   2   5.703   2.396  -1.185
   23   HH22  ARG   2          HH22      ARG   2   4.816   3.684  -1.930
   24    H    PHE   3           HN       PHE   3   0.327  -2.467   2.404
   25    HA   PHE   3           HA       PHE   3   0.730  -3.819  -0.140
   26    HB2  PHE   3           HB2      PHE   3  -0.802  -4.443   2.084
   27    HB3  PHE   3           HB1      PHE   3  -1.981  -3.835   0.925
   28    HD1  PHE   3           HD1      PHE   3  -2.164  -6.520   1.906
   29    HD2  PHE   3           HD2      PHE   3   0.097  -5.006  -1.360
   30    HE1  PHE   3           HE1      PHE   3  -2.236  -8.737   0.836
   31    HE2  PHE   3           HE2      PHE   3   0.031  -7.214  -2.438
   32    HZ   PHE   3           HZ       PHE   3  -1.138  -9.085  -1.341
   33    H    LEU   4           HN       LEU   4   0.843  -0.970   0.161
   34    HA   LEU   4           HA       LEU   4   0.148   0.965  -0.711
   35    HB2  LEU   4           HB2      LEU   4  -0.427  -1.082  -2.795
   36    HB3  LEU   4           HB1      LEU   4  -1.065   0.531  -3.052
   37    HG   LEU   4           HG       LEU   4   1.500   1.131  -2.432
   38   HD11  LEU   4          HD11      LEU   4   1.699  -1.548  -2.542
   39   HD12  LEU   4          HD12      LEU   4   3.013  -0.451  -2.965
   40   HD13  LEU   4          HD13      LEU   4   2.002  -1.145  -4.232
   41   HD21  LEU   4          HD21      LEU   4   0.938   0.344  -5.245
   42   HD22  LEU   4          HD22      LEU   4   1.673   1.814  -4.607
   43   HD23  LEU   4          HD23      LEU   4  -0.072   1.582  -4.497
   44    H    ARG   5           HN       ARG   5  -1.935   1.969  -1.986
   45    HA   ARG   5           HA       ARG   5  -4.227   1.277  -0.284
   46    HB2  ARG   5           HB2      ARG   5  -4.976   3.636  -0.722
   47    HB3  ARG   5           HB1      ARG   5  -3.475   3.486   0.205
   48    HG2  ARG   5           HG2      ARG   5  -3.253   3.740  -2.730
   49    HG3  ARG   5           HG1      ARG   5  -3.741   5.167  -1.818
   50    HD2  ARG   5           HD2      ARG   5  -1.807   5.212  -0.635
   51    HD3  ARG   5           HD1      ARG   5  -1.446   3.515  -0.911
   52    HE   ARG   5           HE       ARG   5  -1.281   4.557  -3.387
   53   HH11  ARG   5          HH11      ARG   5   0.132   5.534  -0.347
   54   HH12  ARG   5          HH12      ARG   5   1.542   6.222  -1.080
   55   HH21  ARG   5          HH21      ARG   5   0.575   5.462  -4.352
   56   HH22  ARG   5          HH22      ARG   5   1.793   6.181  -3.353
   57    H    HIS   6           HN       HIS   6  -3.117   1.026  -3.405
   58    HA   HIS   6           HA       HIS   6  -5.094   1.776  -5.116
   59    HB2  HIS   6           HB2      HIS   6  -4.444  -0.193  -6.518
   60    HB3  HIS   6           HB1      HIS   6  -3.071   0.762  -5.938
   61    HD1  HIS   6           HD1      HIS   6  -4.990  -2.252  -4.587
   62    HD2  HIS   6           HD2      HIS   6  -1.104  -0.885  -5.129
   63    HE1  HIS   6           HE1      HIS   6  -3.505  -4.084  -3.713
   64    HE2  HIS   6           HE2      HIS   6  -1.158  -3.275  -4.144
  Start of MODEL    6
    1    H1   HIS   1           HT1      HIS   1   7.900  -1.943   4.886
    2    H2   HIS   1           HT2      HIS   1   6.775  -3.237   4.959
    3    H3   HIS   1           HT3      HIS   1   6.388  -1.719   5.661
    4    HA   HIS   1           HA       HIS   1   6.680  -0.777   3.371
    5    HB2  HIS   1           HB2      HIS   1   7.411  -3.461   2.923
    6    HB3  HIS   1           HB1      HIS   1   5.842  -3.267   2.149
    7    HD1  HIS   1           HD1      HIS   1   8.323  -0.456   2.278
    8    HD2  HIS   1           HD2      HIS   1   6.894  -3.268  -0.427
    9    HE1  HIS   1           HE1      HIS   1   9.215   0.254   0.036
   10    HE2  HIS   1           HE2      HIS   1   8.411  -1.513  -1.570
   11    H    ARG   2           HN       ARG   2   4.606  -1.774   1.710
   12    HA   ARG   2           HA       ARG   2   2.321  -1.950   3.461
   13    HB2  ARG   2           HB2      ARG   2   1.835   0.131   1.501
   14    HB3  ARG   2           HB1      ARG   2   1.581   0.139   3.256
   15    HG2  ARG   2           HG2      ARG   2   3.631   1.024   3.698
   16    HG3  ARG   2           HG1      ARG   2   4.341   0.243   2.306
   17    HD2  ARG   2           HD2      ARG   2   2.385   2.178   1.467
   18    HD3  ARG   2           HD1      ARG   2   3.581   2.925   2.526
   19    HE   ARG   2           HE       ARG   2   5.003   1.425   0.698
   20   HH11  ARG   2          HH11      ARG   2   2.786   4.118   0.603
   21   HH12  ARG   2          HH12      ARG   2   3.476   4.797  -0.832
   22   HH21  ARG   2          HH21      ARG   2   5.911   2.316  -1.191
   23   HH22  ARG   2          HH22      ARG   2   5.250   3.773  -1.852
   24    H    PHE   3           HN       PHE   3   0.323  -2.465   2.393
   25    HA   PHE   3           HA       PHE   3   0.745  -3.875  -0.116
   26    HB2  PHE   3           HB2      PHE   3  -0.835  -4.401   2.125
   27    HB3  PHE   3           HB1      PHE   3  -1.980  -3.892   0.885
   28    HD1  PHE   3           HD1      PHE   3  -2.127  -6.516   2.041
   29    HD2  PHE   3           HD2      PHE   3   0.191  -5.156  -1.252
   30    HE1  PHE   3           HE1      PHE   3  -2.113  -8.799   1.115
   31    HE2  PHE   3           HE2      PHE   3   0.211  -7.430  -2.186
   32    HZ   PHE   3           HZ       PHE   3  -0.943  -9.256  -1.004
   33    H    LEU   4           HN       LEU   4   0.868  -1.027   0.093
   34    HA   LEU   4           HA       LEU   4   0.213   0.874  -0.873
   35    HB2  LEU   4           HB2      LEU   4  -0.644  -1.217  -2.843
   36    HB3  LEU   4           HB1      LEU   4  -1.042   0.464  -3.143
   37    HG   LEU   4           HG       LEU   4   1.598   0.705  -2.632
   38   HD11  LEU   4          HD11      LEU   4   1.111  -2.110  -3.388
   39   HD12  LEU   4          HD12      LEU   4   2.415  -1.395  -2.441
   40   HD13  LEU   4          HD13      LEU   4   2.442  -1.287  -4.201
   41   HD21  LEU   4          HD21      LEU   4   1.777   1.275  -4.829
   42   HD22  LEU   4          HD22      LEU   4   0.019   1.239  -4.692
   43   HD23  LEU   4          HD23      LEU   4   0.878  -0.136  -5.385
   44    H    ARG   5           HN       ARG   5  -1.893   1.904  -2.070
   45    HA   ARG   5           HA       ARG   5  -4.116   1.349  -0.231
   46    HB2  ARG   5           HB2      ARG   5  -4.825   3.707  -0.758
   47    HB3  ARG   5           HB1      ARG   5  -3.292   3.558   0.113
   48    HG2  ARG   5           HG2      ARG   5  -3.187   3.663  -2.837
   49    HG3  ARG   5           HG1      ARG   5  -3.597   5.146  -1.978
   50    HD2  ARG   5           HD2      ARG   5  -1.614   5.194  -0.881
   51    HD3  ARG   5           HD1      ARG   5  -1.311   3.476  -1.081
   52    HE   ARG   5           HE       ARG   5  -1.228   4.393  -3.614
   53   HH11  ARG   5          HH11      ARG   5   0.361   5.439  -0.686
   54   HH12  ARG   5          HH12      ARG   5   1.761   6.037  -1.510
   55   HH21  ARG   5          HH21      ARG   5   0.615   5.179  -4.699
   56   HH22  ARG   5          HH22      ARG   5   1.906   5.890  -3.788
   57    H    HIS   6           HN       HIS   6  -3.150   1.255  -3.490
   58    HA   HIS   6           HA       HIS   6  -5.337   1.853  -4.992
   59    HB2  HIS   6           HB2      HIS   6  -4.554   0.234  -6.626
   60    HB3  HIS   6           HB1      HIS   6  -3.170   1.052  -5.886
   61    HD1  HIS   6           HD1      HIS   6  -3.868  -1.077  -3.303
   62    HD2  HIS   6           HD2      HIS   6  -2.505  -1.790  -7.163
   63    HE1  HIS   6           HE1      HIS   6  -2.734  -3.319  -3.212
   64    HE2  HIS   6           HE2      HIS   6  -1.833  -3.684  -5.536
  Start of MODEL    7
    1    H1   HIS   1           HT1      HIS   1   6.512  -1.837   5.568
    2    H2   HIS   1           HT2      HIS   1   8.001  -1.950   4.721
    3    H3   HIS   1           HT3      HIS   1   6.925  -3.288   4.755
    4    HA   HIS   1           HA       HIS   1   6.673  -0.736   3.338
    5    HB2  HIS   1           HB2      HIS   1   7.448  -3.390   2.695
    6    HB3  HIS   1           HB1      HIS   1   5.880  -3.126   1.941
    7    HD1  HIS   1           HD1      HIS   1   6.349  -0.076   1.275
    8    HD2  HIS   1           HD2      HIS   1   8.962  -3.187   0.406
    9    HE1  HIS   1           HE1      HIS   1   7.759   0.746  -0.638
   10    HE2  HIS   1           HE2      HIS   1   9.393  -1.119  -1.086
   11    H    ARG   2           HN       ARG   2   4.582  -1.666   1.689
   12    HA   ARG   2           HA       ARG   2   2.374  -2.070   3.505
   13    HB2  ARG   2           HB2      ARG   2   1.775   0.123   1.687
   14    HB3  ARG   2           HB1      ARG   2   1.510  -0.016   3.435
   15    HG2  ARG   2           HG2      ARG   2   3.557   0.861   3.965
   16    HG3  ARG   2           HG1      ARG   2   4.259   0.300   2.467
   17    HD2  ARG   2           HD2      ARG   2   4.167   2.620   2.188
   18    HD3  ARG   2           HD1      ARG   2   2.758   2.027   1.311
   19    HE   ARG   2           HE       ARG   2   1.766   2.544   3.767
   20   HH11  ARG   2          HH11      ARG   2   3.666   4.435   1.532
   21   HH12  ARG   2          HH12      ARG   2   3.007   5.948   2.058
   22   HH21  ARG   2          HH21      ARG   2   0.898   4.533   4.460
   23   HH22  ARG   2          HH22      ARG   2   1.437   6.004   3.720
   24    H    PHE   3           HN       PHE   3   0.323  -2.510   2.444
   25    HA   PHE   3           HA       PHE   3   0.713  -3.825  -0.118
   26    HB2  PHE   3           HB2      PHE   3  -0.827  -4.447   2.108
   27    HB3  PHE   3           HB1      PHE   3  -1.999  -3.845   0.937
   28    HD1  PHE   3           HD1      PHE   3  -2.171  -6.528   1.938
   29    HD2  PHE   3           HD2      PHE   3   0.086  -5.021  -1.334
   30    HE1  PHE   3           HE1      PHE   3  -2.232  -8.751   0.879
   31    HE2  PHE   3           HE2      PHE   3   0.031  -7.235  -2.401
   32    HZ   PHE   3           HZ       PHE   3  -1.130  -9.105  -1.295
   33    H    LEU   4           HN       LEU   4   0.828  -0.975   0.215
   34    HA   LEU   4           HA       LEU   4   0.117   0.975  -0.617
   35    HB2  LEU   4           HB2      LEU   4  -0.711  -0.920  -2.816
   36    HB3  LEU   4           HB1      LEU   4  -0.757   0.824  -2.986
   37    HG   LEU   4           HG       LEU   4   1.776   0.648  -2.286
   38   HD11  LEU   4          HD11      LEU   4   1.246  -1.966  -2.100
   39   HD12  LEU   4          HD12      LEU   4   2.831  -1.335  -2.549
   40   HD13  LEU   4          HD13      LEU   4   1.716  -1.889  -3.798
   41   HD21  LEU   4          HD21      LEU   4   0.917   1.531  -4.406
   42   HD22  LEU   4          HD22      LEU   4   0.795  -0.113  -5.034
   43   HD23  LEU   4          HD23      LEU   4   2.374   0.565  -4.640
   44    H    ARG   5           HN       ARG   5  -1.951   1.976  -1.931
   45    HA   ARG   5           HA       ARG   5  -4.282   1.191  -0.321
   46    HB2  ARG   5           HB2      ARG   5  -5.047   3.556  -0.652
   47    HB3  ARG   5           HB1      ARG   5  -3.562   3.383   0.296
   48    HG2  ARG   5           HG2      ARG   5  -3.292   3.787  -2.618
   49    HG3  ARG   5           HG1      ARG   5  -3.815   5.159  -1.644
   50    HD2  ARG   5           HD2      ARG   5  -1.903   5.172  -0.428
   51    HD3  ARG   5           HD1      ARG   5  -1.515   3.495  -0.776
   52    HE   ARG   5           HE       ARG   5  -1.316   4.649  -3.197
   53   HH11  ARG   5          HH11      ARG   5   0.023   5.514  -0.090
   54   HH12  ARG   5          HH12      ARG   5   1.432   6.260  -0.765
   55   HH21  ARG   5          HH21      ARG   5   0.538   5.631  -4.085
   56   HH22  ARG   5          HH22      ARG   5   1.724   6.327  -3.032
   57    H    HIS   6           HN       HIS   6  -3.102   0.928  -3.366
   58    HA   HIS   6           HA       HIS   6  -4.965   1.802  -5.155
   59    HB2  HIS   6           HB2      HIS   6  -4.301  -0.047  -6.606
   60    HB3  HIS   6           HB1      HIS   6  -2.890   0.621  -5.773
   61    HD1  HIS   6           HD1      HIS   6  -4.014  -2.485  -6.797
   62    HD2  HIS   6           HD2      HIS   6  -2.673  -1.067  -3.129
   63    HE1  HIS   6           HE1      HIS   6  -3.283  -4.521  -5.517
   64    HE2  HIS   6           HE2      HIS   6  -2.388  -3.629  -3.337
  Start of MODEL    8
    1    H1   HIS   1           HT1      HIS   1   6.846  -1.571   5.572
    2    H2   HIS   1           HT2      HIS   1   7.946  -2.512   4.649
    3    H3   HIS   1           HT3      HIS   1   6.435  -3.173   5.123
    4    HA   HIS   1           HA       HIS   1   6.694  -0.800   3.411
    5    HB2  HIS   1           HB2      HIS   1   7.561  -3.342   2.759
    6    HB3  HIS   1           HB1      HIS   1   5.905  -3.338   2.162
    7    HD1  HIS   1           HD1      HIS   1   9.115  -1.353   1.806
    8    HD2  HIS   1           HD2      HIS   1   5.564  -2.071  -0.230
    9    HE1  HIS   1           HE1      HIS   1   9.386  -0.240  -0.433
   10    HE2  HIS   1           HE2      HIS   1   7.192  -0.614  -1.614
   11    H    ARG   2           HN       ARG   2   4.613  -1.730   1.719
   12    HA   ARG   2           HA       ARG   2   2.351  -2.034   3.480
   13    HB2  ARG   2           HB2      ARG   2   1.814   0.146   1.646
   14    HB3  ARG   2           HB1      ARG   2   1.582   0.053   3.401
   15    HG2  ARG   2           HG2      ARG   2   3.626   0.938   3.869
   16    HG3  ARG   2           HG1      ARG   2   4.327   0.249   2.424
   17    HD2  ARG   2           HD2      ARG   2   4.312   2.578   2.048
   18    HD3  ARG   2           HD1      ARG   2   2.972   1.934   1.101
   19    HE   ARG   2           HE       ARG   2   1.510   3.085   2.439
   20   HH11  ARG   2          HH11      ARG   2   4.651   3.039   3.960
   21   HH12  ARG   2          HH12      ARG   2   4.210   4.174   5.191
   22   HH21  ARG   2          HH21      ARG   2   0.928   4.579   4.057
   23   HH22  ARG   2          HH22      ARG   2   2.096   5.048   5.247
   24    H    PHE   3           HN       PHE   3   0.338  -2.494   2.394
   25    HA   PHE   3           HA       PHE   3   0.754  -3.783  -0.178
   26    HB2  PHE   3           HB2      PHE   3  -0.730  -4.528   1.994
   27    HB3  PHE   3           HB1      PHE   3  -1.948  -3.787   0.959
   28    HD1  PHE   3           HD1      PHE   3  -2.199  -6.536   1.699
   29    HD2  PHE   3           HD2      PHE   3  -0.005  -4.821  -1.513
   30    HE1  PHE   3           HE1      PHE   3  -2.400  -8.644   0.443
   31    HE2  PHE   3           HE2      PHE   3  -0.200  -6.922  -2.776
   32    HZ   PHE   3           HZ       PHE   3  -1.400  -8.838  -1.799
   33    H    LEU   4           HN       LEU   4   0.865  -0.941   0.168
   34    HA   LEU   4           HA       LEU   4   0.153   1.012  -0.653
   35    HB2  LEU   4           HB2      LEU   4  -0.809  -0.796  -2.878
   36    HB3  LEU   4           HB1      LEU   4  -0.621   0.943  -3.005
   37    HG   LEU   4           HG       LEU   4   1.845   0.543  -2.416
   38   HD11  LEU   4          HD11      LEU   4   1.878  -1.660  -1.629
   39   HD12  LEU   4          HD12      LEU   4   2.587  -1.754  -3.242
   40   HD13  LEU   4          HD13      LEU   4   0.915  -2.252  -2.983
   41   HD21  LEU   4          HD21      LEU   4   1.453   1.257  -4.581
   42   HD22  LEU   4          HD22      LEU   4   0.500  -0.169  -4.989
   43   HD23  LEU   4          HD23      LEU   4   2.252  -0.294  -4.838
   44    H    ARG   5           HN       ARG   5  -1.933   1.999  -1.975
   45    HA   ARG   5           HA       ARG   5  -4.257   1.200  -0.360
   46    HB2  ARG   5           HB2      ARG   5  -5.012   3.568  -0.596
   47    HB3  ARG   5           HB1      ARG   5  -3.499   3.379   0.302
   48    HG2  ARG   5           HG2      ARG   5  -3.326   3.857  -2.609
   49    HG3  ARG   5           HG1      ARG   5  -3.811   5.201  -1.579
   50    HD2  ARG   5           HD2      ARG   5  -1.856   5.194  -0.449
   51    HD3  ARG   5           HD1      ARG   5  -1.495   3.515  -0.815
   52    HE   ARG   5           HE       ARG   5  -1.355   4.666  -3.236
   53   HH11  ARG   5          HH11      ARG   5   0.071   5.542  -0.171
   54   HH12  ARG   5          HH12      ARG   5   1.461   6.285  -0.888
   55   HH21  ARG   5          HH21      ARG   5   0.474   5.643  -4.179
   56   HH22  ARG   5          HH22      ARG   5   1.690   6.342  -3.163
   57    H    HIS   6           HN       HIS   6  -3.201   0.613  -3.262
   58    HA   HIS   6           HA       HIS   6  -4.894   1.661  -5.161
   59    HB2  HIS   6           HB2      HIS   6  -4.476  -0.394  -6.465
   60    HB3  HIS   6           HB1      HIS   6  -2.995   0.241  -5.733
   61    HD1  HIS   6           HD1      HIS   6  -3.534  -2.782  -6.609
   62    HD2  HIS   6           HD2      HIS   6  -3.678  -1.262  -2.745
   63    HE1  HIS   6           HE1      HIS   6  -3.135  -4.751  -5.098
   64    HE2  HIS   6           HE2      HIS   6  -3.145  -3.793  -2.767
  Start of MODEL    9
    1    H1   HIS   1           HT1      HIS   1   8.145  -1.743   4.594
    2    H2   HIS   1           HT2      HIS   1   7.030  -3.031   4.811
    3    H3   HIS   1           HT3      HIS   1   6.697  -1.483   5.473
    4    HA   HIS   1           HA       HIS   1   6.783  -0.629   3.145
    5    HB2  HIS   1           HB2      HIS   1   6.301  -3.552   2.528
    6    HB3  HIS   1           HB1      HIS   1   6.506  -2.231   1.383
    7    HD1  HIS   1           HD1      HIS   1   9.090  -0.999   2.611
    8    HD2  HIS   1           HD2      HIS   1   8.499  -5.044   1.867
    9    HE1  HIS   1           HE1      HIS   1  11.393  -1.987   2.397
   10    HE2  HIS   1           HE2      HIS   1  11.011  -4.451   2.037
   11    H    ARG   2           HN       ARG   2   4.626  -1.739   1.664
   12    HA   ARG   2           HA       ARG   2   2.478  -1.898   3.584
   13    HB2  ARG   2           HB2      ARG   2   1.816   0.071   1.553
   14    HB3  ARG   2           HB1      ARG   2   1.646   0.150   3.316
   15    HG2  ARG   2           HG2      ARG   2   3.704   1.086   3.622
   16    HG3  ARG   2           HG1      ARG   2   4.347   0.297   2.202
   17    HD2  ARG   2           HD2      ARG   2   2.289   2.141   1.433
   18    HD3  ARG   2           HD1      ARG   2   3.491   2.959   2.429
   19    HE   ARG   2           HE       ARG   2   4.612   1.345   0.326
   20   HH11  ARG   2          HH11      ARG   2   3.360   4.491   1.175
   21   HH12  ARG   2          HH12      ARG   2   4.220   5.311  -0.085
   22   HH21  ARG   2          HH21      ARG   2   5.743   2.422  -1.331
   23   HH22  ARG   2          HH22      ARG   2   5.572   4.137  -1.508
   24    H    PHE   3           HN       PHE   3   0.396  -2.453   2.656
   25    HA   PHE   3           HA       PHE   3   0.691  -4.040   0.238
   26    HB2  PHE   3           HB2      PHE   3  -0.775  -4.396   2.584
   27    HB3  PHE   3           HB1      PHE   3  -1.980  -3.970   1.371
   28    HD1  PHE   3           HD1      PHE   3  -2.073  -6.503   2.719
   29    HD2  PHE   3           HD2      PHE   3   0.071  -5.396  -0.780
   30    HE1  PHE   3           HE1      PHE   3  -2.114  -8.846   1.959
   31    HE2  PHE   3           HE2      PHE   3   0.036  -7.731  -1.549
   32    HZ   PHE   3           HZ       PHE   3  -1.059  -9.461  -0.180
   33    H    LEU   4           HN       LEU   4   0.804  -1.171   0.262
   34    HA   LEU   4           HA       LEU   4   0.054   0.677  -0.749
   35    HB2  LEU   4           HB2      LEU   4  -0.929  -1.408  -2.704
   36    HB3  LEU   4           HB1      LEU   4  -0.864   0.310  -3.047
   37    HG   LEU   4           HG       LEU   4   1.688  -0.035  -2.361
   38   HD11  LEU   4          HD11      LEU   4   0.669  -2.744  -3.078
   39   HD12  LEU   4          HD12      LEU   4   1.850  -2.271  -1.857
   40   HD13  LEU   4          HD13      LEU   4   2.297  -2.270  -3.563
   41   HD21  LEU   4          HD21      LEU   4   1.918  -0.740  -4.928
   42   HD22  LEU   4          HD22      LEU   4   1.461   0.886  -4.418
   43   HD23  LEU   4          HD23      LEU   4   0.220  -0.263  -4.918
   44    H    ARG   5           HN       ARG   5  -2.062   1.551  -2.055
   45    HA   ARG   5           HA       ARG   5  -4.448   0.678  -0.602
   46    HB2  ARG   5           HB2      ARG   5  -5.063   3.049  -0.187
   47    HB3  ARG   5           HB1      ARG   5  -3.599   2.544   0.670
   48    HG2  ARG   5           HG2      ARG   5  -3.298   3.800  -1.993
   49    HG3  ARG   5           HG1      ARG   5  -3.740   4.826  -0.629
   50    HD2  ARG   5           HD2      ARG   5  -1.831   4.343   0.497
   51    HD3  ARG   5           HD1      ARG   5  -1.533   2.854  -0.384
   52    HE   ARG   5           HE       ARG   5  -1.272   4.705  -2.307
   53   HH11  ARG   5          HH11      ARG   5   0.093   4.503   0.901
   54   HH12  ARG   5          HH12      ARG   5   1.530   5.373   0.480
   55   HH21  ARG   5          HH21      ARG   5   0.619   5.848  -2.861
   56   HH22  ARG   5          HH22      ARG   5   1.828   6.137  -1.655
   57    H    HIS   6           HN       HIS   6  -3.291   0.683  -3.464
   58    HA   HIS   6           HA       HIS   6  -4.711   2.370  -5.128
   59    HB2  HIS   6           HB2      HIS   6  -4.345   0.723  -6.894
   60    HB3  HIS   6           HB1      HIS   6  -2.898   0.880  -5.888
   61    HD1  HIS   6           HD1      HIS   6  -4.786  -1.622  -7.483
   62    HD2  HIS   6           HD2      HIS   6  -3.070  -1.292  -3.713
   63    HE1  HIS   6           HE1      HIS   6  -4.572  -3.979  -6.633
   64    HE2  HIS   6           HE2      HIS   6  -3.608  -3.749  -4.317
  Start of MODEL   10
    1    H1   HIS   1           HT1      HIS   1   6.719  -3.152   5.047
    2    H2   HIS   1           HT2      HIS   1   6.647  -1.519   5.570
    3    H3   HIS   1           HT3      HIS   1   8.033  -2.095   4.737
    4    HA   HIS   1           HA       HIS   1   6.775  -0.820   3.253
    5    HB2  HIS   1           HB2      HIS   1   6.176  -3.725   2.664
    6    HB3  HIS   1           HB1      HIS   1   6.518  -2.440   1.512
    7    HD1  HIS   1           HD1      HIS   1   9.108  -1.304   2.416
    8    HD2  HIS   1           HD2      HIS   1   8.307  -5.377   2.599
    9    HE1  HIS   1           HE1      HIS   1  11.356  -2.430   2.458
   10    HE2  HIS   1           HE2      HIS   1  10.846  -4.889   2.666
   11    H    ARG   2           HN       ARG   2   4.642  -1.844   1.695
   12    HA   ARG   2           HA       ARG   2   2.396  -1.930   3.495
   13    HB2  ARG   2           HB2      ARG   2   1.849   0.119   1.542
   14    HB3  ARG   2           HB1      ARG   2   1.733   0.181   3.309
   15    HG2  ARG   2           HG2      ARG   2   3.794   1.080   3.560
   16    HG3  ARG   2           HG1      ARG   2   4.420   0.186   2.194
   17    HD2  ARG   2           HD2      ARG   2   2.438   2.202   1.459
   18    HD3  ARG   2           HD1      ARG   2   3.892   2.869   2.199
   19    HE   ARG   2           HE       ARG   2   4.422   0.964   0.112
   20   HH11  ARG   2          HH11      ARG   2   3.773   4.318   0.830
   21   HH12  ARG   2          HH12      ARG   2   4.529   4.903  -0.614
   22   HH21  ARG   2          HH21      ARG   2   5.417   1.733  -1.789
   23   HH22  ARG   2          HH22      ARG   2   5.462   3.436  -2.100
   24    H    PHE   3           HN       PHE   3   0.371  -2.445   2.485
   25    HA   PHE   3           HA       PHE   3   0.717  -3.879  -0.022
   26    HB2  PHE   3           HB2      PHE   3  -0.782  -4.405   2.262
   27    HB3  PHE   3           HB1      PHE   3  -1.973  -3.875   1.077
   28    HD1  PHE   3           HD1      PHE   3  -2.105  -6.507   2.210
   29    HD2  PHE   3           HD2      PHE   3   0.103  -5.141  -1.156
   30    HE1  PHE   3           HE1      PHE   3  -2.152  -8.781   1.263
   31    HE2  PHE   3           HE2      PHE   3   0.063  -7.406  -2.110
   32    HZ   PHE   3           HZ       PHE   3  -1.066  -9.231  -0.901
   33    H    LEU   4           HN       LEU   4   0.836  -1.023   0.181
   34    HA   LEU   4           HA       LEU   4   0.109   0.887  -0.724
   35    HB2  LEU   4           HB2      LEU   4  -0.480  -1.217  -2.752
   36    HB3  LEU   4           HB1      LEU   4  -1.098   0.398  -3.046
   37    HG   LEU   4           HG       LEU   4   1.471   0.986  -2.450
   38   HD11  LEU   4          HD11      LEU   4   1.510  -1.727  -3.760
   39   HD12  LEU   4          HD12      LEU   4   2.161  -1.307  -2.176
   40   HD13  LEU   4          HD13      LEU   4   2.896  -0.643  -3.636
   41   HD21  LEU   4          HD21      LEU   4   1.754   1.433  -4.732
   42   HD22  LEU   4          HD22      LEU   4   0.014   1.551  -4.468
   43   HD23  LEU   4          HD23      LEU   4   0.697   0.106  -5.213
   44    H    ARG   5           HN       ARG   5  -1.988   1.850  -2.000
   45    HA   ARG   5           HA       ARG   5  -4.303   1.077  -0.357
   46    HB2  ARG   5           HB2      ARG   5  -5.015   3.470  -0.535
   47    HB3  ARG   5           HB1      ARG   5  -3.519   3.215   0.375
   48    HG2  ARG   5           HG2      ARG   5  -3.298   3.787  -2.517
   49    HG3  ARG   5           HG1      ARG   5  -3.762   5.107  -1.447
   50    HD2  ARG   5           HD2      ARG   5  -1.825   4.968  -0.259
   51    HD3  ARG   5           HD1      ARG   5  -1.475   3.327  -0.777
   52    HE   ARG   5           HE       ARG   5  -1.319   4.696  -3.082
   53   HH11  ARG   5          HH11      ARG   5   0.100   5.277   0.055
   54   HH12  ARG   5          HH12      ARG   5   1.496   6.075  -0.586
   55   HH21  ARG   5          HH21      ARG   5   0.519   5.746  -3.925
   56   HH22  ARG   5          HH22      ARG   5   1.734   6.342  -2.844
   57    H    HIS   6           HN       HIS   6  -3.150   0.968  -3.424
   58    HA   HIS   6           HA       HIS   6  -5.011   1.985  -5.140
   59    HB2  HIS   6           HB2      HIS   6  -4.397   0.209  -6.704
   60    HB3  HIS   6           HB1      HIS   6  -2.966   0.810  -5.854
   61    HD1  HIS   6           HD1      HIS   6  -4.407  -1.184  -3.394
   62    HD2  HIS   6           HD2      HIS   6  -2.480  -2.065  -6.968
   63    HE1  HIS   6           HE1      HIS   6  -3.623  -3.562  -3.166
   64    HE2  HIS   6           HE2      HIS   6  -2.387  -4.046  -5.307
  Start of MODEL   11
    1    H1   HIS   1           HT1      HIS   1   6.886  -3.151   4.950
    2    H2   HIS   1           HT2      HIS   1   6.550  -1.601   5.605
    3    H3   HIS   1           HT3      HIS   1   8.031  -1.886   4.786
    4    HA   HIS   1           HA       HIS   1   6.758  -0.743   3.283
    5    HB2  HIS   1           HB2      HIS   1   7.650  -3.277   2.801
    6    HB3  HIS   1           HB1      HIS   1   5.958  -3.427   2.336
    7    HD1  HIS   1           HD1      HIS   1   8.646  -0.798   1.686
    8    HD2  HIS   1           HD2      HIS   1   5.733  -2.988  -0.310
    9    HE1  HIS   1           HE1      HIS   1   8.781  -0.063  -0.715
   10    HE2  HIS   1           HE2      HIS   1   6.951  -1.338  -1.887
   11    H    ARG   2           HN       ARG   2   4.644  -1.788   1.709
   12    HA   ARG   2           HA       ARG   2   2.407  -1.932   3.522
   13    HB2  ARG   2           HB2      ARG   2   1.854   0.105   1.536
   14    HB3  ARG   2           HB1      ARG   2   1.655   0.150   3.297
   15    HG2  ARG   2           HG2      ARG   2   3.713   1.052   3.657
   16    HG3  ARG   2           HG1      ARG   2   4.383   0.246   2.258
   17    HD2  ARG   2           HD2      ARG   2   4.341   2.283   1.307
   18    HD3  ARG   2           HD1      ARG   2   2.628   1.943   1.070
   19    HE   ARG   2           HE       ARG   2   3.796   3.816   2.932
   20   HH11  ARG   2          HH11      ARG   2   0.963   1.951   2.099
   21   HH12  ARG   2          HH12      ARG   2  -0.123   2.985   2.963
   22   HH21  ARG   2          HH21      ARG   2   2.366   5.175   4.067
   23   HH22  ARG   2          HH22      ARG   2   0.672   4.814   4.080
   24    H    PHE   3           HN       PHE   3   0.376  -2.457   2.507
   25    HA   PHE   3           HA       PHE   3   0.744  -3.929   0.025
   26    HB2  PHE   3           HB2      PHE   3  -0.767  -4.422   2.311
   27    HB3  PHE   3           HB1      PHE   3  -1.953  -3.925   1.106
   28    HD1  PHE   3           HD1      PHE   3  -2.065  -6.535   2.296
   29    HD2  PHE   3           HD2      PHE   3   0.139  -5.217  -1.091
   30    HE1  PHE   3           HE1      PHE   3  -2.087  -8.828   1.396
   31    HE2  PHE   3           HE2      PHE   3   0.123  -7.501  -1.999
   32    HZ   PHE   3           HZ       PHE   3  -0.992  -9.311  -0.756
   33    H    LEU   4           HN       LEU   4   0.842  -1.067   0.189
   34    HA   LEU   4           HA       LEU   4   0.116   0.822  -0.757
   35    HB2  LEU   4           HB2      LEU   4  -0.737  -1.234  -2.789
   36    HB3  LEU   4           HB1      LEU   4  -0.895   0.489  -3.077
   37    HG   LEU   4           HG       LEU   4   1.700   0.417  -2.409
   38   HD11  LEU   4          HD11      LEU   4   2.811  -1.518  -3.030
   39   HD12  LEU   4          HD12      LEU   4   1.431  -2.140  -3.935
   40   HD13  LEU   4          HD13      LEU   4   1.400  -2.138  -2.172
   41   HD21  LEU   4          HD21      LEU   4   1.959  -0.089  -5.024
   42   HD22  LEU   4          HD22      LEU   4   1.352   1.442  -4.396
   43   HD23  LEU   4          HD23      LEU   4   0.223   0.210  -4.959
   44    H    ARG   5           HN       ARG   5  -1.963   1.799  -2.005
   45    HA   ARG   5           HA       ARG   5  -4.327   0.958  -0.472
   46    HB2  ARG   5           HB2      ARG   5  -4.980   3.350  -0.348
   47    HB3  ARG   5           HB1      ARG   5  -3.471   2.992   0.505
   48    HG2  ARG   5           HG2      ARG   5  -3.307   3.889  -2.310
   49    HG3  ARG   5           HG1      ARG   5  -3.722   5.078  -1.078
   50    HD2  ARG   5           HD2      ARG   5  -1.759   4.798   0.016
   51    HD3  ARG   5           HD1      ARG   5  -1.461   3.202  -0.653
   52    HE   ARG   5           HE       ARG   5  -1.311   4.755  -2.832
   53   HH11  ARG   5          HH11      ARG   5   0.170   5.057   0.316
   54   HH12  ARG   5          HH12      ARG   5   1.568   5.884  -0.284
   55   HH21  ARG   5          HH21      ARG   5   0.529   5.842  -3.620
   56   HH22  ARG   5          HH22      ARG   5   1.772   6.330  -2.517
   57    H    HIS   6           HN       HIS   6  -3.314   0.540  -3.329
   58    HA   HIS   6           HA       HIS   6  -4.773   1.974  -5.180
   59    HB2  HIS   6           HB2      HIS   6  -4.530   0.046  -6.671
   60    HB3  HIS   6           HB1      HIS   6  -3.032   0.344  -5.779
   61    HD1  HIS   6           HD1      HIS   6  -2.271  -1.453  -4.117
   62    HD2  HIS   6           HD2      HIS   6  -5.873  -2.334  -5.991
   63    HE1  HIS   6           HE1      HIS   6  -2.733  -3.867  -3.585
   64    HE2  HIS   6           HE2      HIS   6  -4.963  -4.352  -4.653
  Start of MODEL   12
    1    H1   HIS   1           HT1      HIS   1   7.873  -2.556   4.709
    2    H2   HIS   1           HT2      HIS   1   6.328  -3.103   5.220
    3    H3   HIS   1           HT3      HIS   1   6.839  -1.506   5.584
    4    HA   HIS   1           HA       HIS   1   6.673  -0.815   3.417
    5    HB2  HIS   1           HB2      HIS   1   7.524  -3.378   2.845
    6    HB3  HIS   1           HB1      HIS   1   5.872  -3.384   2.236
    7    HD1  HIS   1           HD1      HIS   1   8.945  -1.148   1.947
    8    HD2  HIS   1           HD2      HIS   1   5.705  -2.465  -0.297
    9    HE1  HIS   1           HE1      HIS   1   9.272  -0.169  -0.346
   10    HE2  HIS   1           HE2      HIS   1   7.350  -1.058  -1.711
   11    H    ARG   2           HN       ARG   2   4.609  -1.746   1.723
   12    HA   ARG   2           HA       ARG   2   2.317  -1.990   3.456
   13    HB2  ARG   2           HB2      ARG   2   1.836   0.159   1.570
   14    HB3  ARG   2           HB1      ARG   2   1.578   0.105   3.323
   15    HG2  ARG   2           HG2      ARG   2   3.627   0.971   3.804
   16    HG3  ARG   2           HG1      ARG   2   4.339   0.244   2.383
   17    HD2  ARG   2           HD2      ARG   2   4.378   2.452   1.757
   18    HD3  ARG   2           HD1      ARG   2   2.817   1.957   1.103
   19    HE   ARG   2           HE       ARG   2   1.799   3.364   2.586
   20   HH11  ARG   2          HH11      ARG   2   5.069   2.790   3.664
   21   HH12  ARG   2          HH12      ARG   2   4.986   3.957   4.940
   22   HH21  ARG   2          HH21      ARG   2   1.688   4.897   4.265
   23   HH22  ARG   2          HH22      ARG   2   3.066   5.153   5.283
   24    H    PHE   3           HN       PHE   3   0.331  -2.493   2.368
   25    HA   PHE   3           HA       PHE   3   0.766  -3.807  -0.188
   26    HB2  PHE   3           HB2      PHE   3  -0.750  -4.507   1.990
   27    HB3  PHE   3           HB1      PHE   3  -1.950  -3.808   0.905
   28    HD1  PHE   3           HD1      PHE   3  -2.176  -6.542   1.726
   29    HD2  PHE   3           HD2      PHE   3   0.045  -4.888  -1.499
   30    HE1  PHE   3           HE1      PHE   3  -2.329  -8.688   0.528
   31    HE2  PHE   3           HE2      PHE   3  -0.101  -7.026  -2.705
   32    HZ   PHE   3           HZ       PHE   3  -1.290  -8.930  -1.692
   33    H    LEU   4           HN       LEU   4   0.876  -0.962   0.118
   34    HA   LEU   4           HA       LEU   4   0.203   0.972  -0.767
   35    HB2  LEU   4           HB2      LEU   4  -0.412  -1.076  -2.837
   36    HB3  LEU   4           HB1      LEU   4  -1.047   0.538  -3.092
   37    HG   LEU   4           HG       LEU   4   1.539   1.112  -2.495
   38   HD11  LEU   4          HD11      LEU   4   3.035  -0.455  -3.200
   39   HD12  LEU   4          HD12      LEU   4   1.890  -1.215  -4.305
   40   HD13  LEU   4          HD13      LEU   4   1.776  -1.518  -2.571
   41   HD21  LEU   4          HD21      LEU   4  -0.019   0.753  -4.981
   42   HD22  LEU   4          HD22      LEU   4   1.730   0.893  -5.157
   43   HD23  LEU   4          HD23      LEU   4   0.819   2.175  -4.359
   44    H    ARG   5           HN       ARG   5  -1.896   1.982  -2.032
   45    HA   ARG   5           HA       ARG   5  -4.160   1.327  -0.277
   46    HB2  ARG   5           HB2      ARG   5  -4.900   3.685  -0.726
   47    HB3  ARG   5           HB1      ARG   5  -3.376   3.537   0.163
   48    HG2  ARG   5           HG2      ARG   5  -3.233   3.751  -2.780
   49    HG3  ARG   5           HG1      ARG   5  -3.684   5.193  -1.873
   50    HD2  ARG   5           HD2      ARG   5  -1.716   5.246  -0.757
   51    HD3  ARG   5           HD1      ARG   5  -1.382   3.538  -0.992
   52    HE   ARG   5           HE       ARG   5  -1.266   4.505  -3.501
   53   HH11  ARG   5          HH11      ARG   5   0.235   5.549  -0.526
   54   HH12  ARG   5          HH12      ARG   5   1.631   6.204  -1.313
   55   HH21  ARG   5          HH21      ARG   5   0.573   5.366  -4.537
   56   HH22  ARG   5          HH22      ARG   5   1.823   6.100  -3.590
   57    H    HIS   6           HN       HIS   6  -3.140   0.907  -3.380
   58    HA   HIS   6           HA       HIS   6  -5.104   1.684  -5.101
   59    HB2  HIS   6           HB2      HIS   6  -4.525  -0.250  -6.485
   60    HB3  HIS   6           HB1      HIS   6  -3.072   0.478  -5.786
   61    HD1  HIS   6           HD1      HIS   6  -3.682  -2.610  -6.732
   62    HD2  HIS   6           HD2      HIS   6  -3.208  -1.127  -2.880
   63    HE1  HIS   6           HE1      HIS   6  -2.980  -4.580  -5.336
   64    HE2  HIS   6           HE2      HIS   6  -2.610  -3.639  -3.028
  Start of MODEL   13
    1    H1   HIS   1           HT1      HIS   1   6.963  -3.097   4.786
    2    H2   HIS   1           HT2      HIS   1   6.582  -1.602   5.539
    3    H3   HIS   1           HT3      HIS   1   8.043  -1.772   4.654
    4    HA   HIS   1           HA       HIS   1   6.643  -0.599   3.280
    5    HB2  HIS   1           HB2      HIS   1   7.532  -3.211   2.687
    6    HB3  HIS   1           HB1      HIS   1   5.918  -3.087   1.994
    7    HD1  HIS   1           HD1      HIS   1   5.604  -1.498   0.003
    8    HD2  HIS   1           HD2      HIS   1   9.472  -1.537   1.519
    9    HE1  HIS   1           HE1      HIS   1   7.005  -0.290  -1.700
   10    HE2  HIS   1           HE2      HIS   1   9.327  -0.254  -0.722
   11    H    ARG   2           HN       ARG   2   4.559  -1.672   1.693
   12    HA   ARG   2           HA       ARG   2   2.392  -2.080   3.553
   13    HB2  ARG   2           HB2      ARG   2   1.678   0.027   1.685
   14    HB3  ARG   2           HB1      ARG   2   1.479  -0.050   3.445
   15    HG2  ARG   2           HG2      ARG   2   3.490   0.945   3.863
   16    HG3  ARG   2           HG1      ARG   2   4.187   0.300   2.396
   17    HD2  ARG   2           HD2      ARG   2   3.952   2.715   2.214
   18    HD3  ARG   2           HD1      ARG   2   2.901   1.901   1.056
   19    HE   ARG   2           HE       ARG   2   1.302   2.291   3.215
   20   HH11  ARG   2          HH11      ARG   2   3.298   4.395   1.275
   21   HH12  ARG   2          HH12      ARG   2   2.294   5.784   1.523
   22   HH21  ARG   2          HH21      ARG   2  -0.021   4.117   3.542
   23   HH22  ARG   2          HH22      ARG   2   0.410   5.626   2.810
   24    H    PHE   3           HN       PHE   3   0.303  -2.509   2.488
   25    HA   PHE   3           HA       PHE   3   0.706  -3.948  -0.009
   26    HB2  PHE   3           HB2      PHE   3  -0.841  -4.477   2.237
   27    HB3  PHE   3           HB1      PHE   3  -2.008  -3.926   1.038
   28    HD1  PHE   3           HD1      PHE   3  -2.186  -6.563   2.149
   29    HD2  PHE   3           HD2      PHE   3   0.088  -5.196  -1.173
   30    HE1  PHE   3           HE1      PHE   3  -2.243  -8.829   1.184
   31    HE2  PHE   3           HE2      PHE   3   0.038  -7.454  -2.145
   32    HZ   PHE   3           HZ       PHE   3  -1.130  -9.275  -0.967
   33    H    LEU   4           HN       LEU   4   0.821  -1.087   0.218
   34    HA   LEU   4           HA       LEU   4   0.135   0.825  -0.711
   35    HB2  LEU   4           HB2      LEU   4  -0.993  -0.977  -2.858
   36    HB3  LEU   4           HB1      LEU   4  -0.521   0.702  -3.036
   37    HG   LEU   4           HG       LEU   4   1.845  -0.070  -2.426
   38   HD11  LEU   4          HD11      LEU   4   0.427  -2.674  -2.737
   39   HD12  LEU   4          HD12      LEU   4   1.671  -2.200  -1.581
   40   HD13  LEU   4          HD13      LEU   4   2.105  -2.532  -3.258
   41   HD21  LEU   4          HD21      LEU   4   0.631   0.335  -4.788
   42   HD22  LEU   4          HD22      LEU   4   1.122  -1.347  -4.984
   43   HD23  LEU   4          HD23      LEU   4   2.329  -0.111  -4.630
   44    H    ARG   5           HN       ARG   5  -1.900   1.867  -1.946
   45    HA   ARG   5           HA       ARG   5  -4.283   1.058  -0.423
   46    HB2  ARG   5           HB2      ARG   5  -4.927   3.465  -0.430
   47    HB3  ARG   5           HB1      ARG   5  -3.436   3.130   0.463
   48    HG2  ARG   5           HG2      ARG   5  -3.210   3.884  -2.388
   49    HG3  ARG   5           HG1      ARG   5  -3.642   5.138  -1.228
   50    HD2  ARG   5           HD2      ARG   5  -1.701   4.917  -0.091
   51    HD3  ARG   5           HD1      ARG   5  -1.410   3.275  -0.641
   52    HE   ARG   5           HE       ARG   5  -1.200   4.682  -2.918
   53   HH11  ARG   5          HH11      ARG   5   0.237   5.145   0.231
   54   HH12  ARG   5          HH12      ARG   5   1.664   5.901  -0.394
   55   HH21  ARG   5          HH21      ARG   5   0.677   5.676  -3.739
   56   HH22  ARG   5          HH22      ARG   5   1.914   6.203  -2.647
   57    H    HIS   6           HN       HIS   6  -3.236   0.572  -3.288
   58    HA   HIS   6           HA       HIS   6  -4.731   1.908  -5.176
   59    HB2  HIS   6           HB2      HIS   6  -4.536  -0.186  -6.548
   60    HB3  HIS   6           HB1      HIS   6  -3.008   0.382  -5.859
   61    HD1  HIS   6           HD1      HIS   6  -2.282  -2.178  -6.292
   62    HD2  HIS   6           HD2      HIS   6  -5.087  -1.539  -3.294
   63    HE1  HIS   6           HE1      HIS   6  -2.282  -4.280  -4.911
   64    HE2  HIS   6           HE2      HIS   6  -3.930  -3.839  -3.058
  Start of MODEL   14
    1    H1   HIS   1           HT1      HIS   1   7.015  -1.183   5.424
    2    H2   HIS   1           HT2      HIS   1   8.046  -2.285   4.608
    3    H3   HIS   1           HT3      HIS   1   6.535  -2.816   5.226
    4    HA   HIS   1           HA       HIS   1   6.776  -0.709   3.196
    5    HB2  HIS   1           HB2      HIS   1   7.536  -3.388   2.901
    6    HB3  HIS   1           HB1      HIS   1   5.908  -3.315   2.235
    7    HD1  HIS   1           HD1      HIS   1   8.313  -0.444   1.941
    8    HD2  HIS   1           HD2      HIS   1   6.731  -3.485  -0.408
    9    HE1  HIS   1           HE1      HIS   1   9.000   0.101  -0.416
   10    HE2  HIS   1           HE2      HIS   1   8.105  -1.799  -1.808
   11    H    ARG   2           HN       ARG   2   4.641  -1.834   1.701
   12    HA   ARG   2           HA       ARG   2   2.427  -1.911   3.541
   13    HB2  ARG   2           HB2      ARG   2   1.808   0.053   1.517
   14    HB3  ARG   2           HB1      ARG   2   1.697   0.172   3.282
   15    HG2  ARG   2           HG2      ARG   2   3.747   1.116   3.495
   16    HG3  ARG   2           HG1      ARG   2   4.374   0.214   2.135
   17    HD2  ARG   2           HD2      ARG   2   2.323   2.175   1.418
   18    HD3  ARG   2           HD1      ARG   2   3.795   2.877   2.089
   19    HE   ARG   2           HE       ARG   2   3.478   1.731  -0.492
   20   HH11  ARG   2          HH11      ARG   2   5.778   2.119   2.104
   21   HH12  ARG   2          HH12      ARG   2   7.158   1.996   1.066
   22   HH21  ARG   2          HH21      ARG   2   5.292   1.569  -1.858
   23   HH22  ARG   2          HH22      ARG   2   6.883   1.684  -1.184
   24    H    PHE   3           HN       PHE   3   0.371  -2.428   2.544
   25    HA   PHE   3           HA       PHE   3   0.719  -3.992   0.113
   26    HB2  PHE   3           HB2      PHE   3  -0.767  -4.418   2.425
   27    HB3  PHE   3           HB1      PHE   3  -1.967  -3.945   1.225
   28    HD1  PHE   3           HD1      PHE   3  -2.077  -6.524   2.481
   29    HD2  PHE   3           HD2      PHE   3   0.088  -5.305  -0.967
   30    HE1  PHE   3           HE1      PHE   3  -2.127  -8.838   1.639
   31    HE2  PHE   3           HE2      PHE   3   0.045  -7.611  -1.818
   32    HZ   PHE   3           HZ       PHE   3  -1.064  -9.382  -0.515
   33    H    LEU   4           HN       LEU   4   0.819  -1.123   0.201
   34    HA   LEU   4           HA       LEU   4   0.095   0.737  -0.800
   35    HB2  LEU   4           HB2      LEU   4  -0.712  -1.410  -2.744
   36    HB3  LEU   4           HB1      LEU   4  -1.016   0.281  -3.093
   37    HG   LEU   4           HG       LEU   4   1.587   0.460  -2.510
   38   HD11  LEU   4          HD11      LEU   4   2.578  -1.598  -3.764
   39   HD12  LEU   4          HD12      LEU   4   1.095  -2.392  -3.235
   40   HD13  LEU   4          HD13      LEU   4   2.202  -1.708  -2.045
   41   HD21  LEU   4          HD21      LEU   4   0.280   1.045  -4.623
   42   HD22  LEU   4          HD22      LEU   4   0.740  -0.554  -5.206
   43   HD23  LEU   4          HD23      LEU   4   1.984   0.633  -4.813
   44    H    ARG   5           HN       ARG   5  -1.978   1.719  -2.014
   45    HA   ARG   5           HA       ARG   5  -4.354   0.889  -0.497
   46    HB2  ARG   5           HB2      ARG   5  -4.961   3.292  -0.293
   47    HB3  ARG   5           HB1      ARG   5  -3.471   2.868   0.561
   48    HG2  ARG   5           HG2      ARG   5  -3.256   3.863  -2.217
   49    HG3  ARG   5           HG1      ARG   5  -3.655   5.015  -0.944
   50    HD2  ARG   5           HD2      ARG   5  -1.710   4.644   0.158
   51    HD3  ARG   5           HD1      ARG   5  -1.440   3.072  -0.576
   52    HE   ARG   5           HE       ARG   5  -1.238   4.713  -2.685
   53   HH11  ARG   5          HH11      ARG   5   0.220   4.853   0.485
   54   HH12  ARG   5          HH12      ARG   5   1.640   5.673  -0.069
   55   HH21  ARG   5          HH21      ARG   5   0.631   5.790  -3.412
   56   HH22  ARG   5          HH22      ARG   5   1.874   6.206  -2.280
   57    H    HIS   6           HN       HIS   6  -3.298   0.619  -3.383
   58    HA   HIS   6           HA       HIS   6  -4.769   2.137  -5.158
   59    HB2  HIS   6           HB2      HIS   6  -4.525   0.251  -6.739
   60    HB3  HIS   6           HB1      HIS   6  -3.015   0.612  -5.888
   61    HD1  HIS   6           HD1      HIS   6  -1.902  -1.316  -4.786
   62    HD2  HIS   6           HD2      HIS   6  -5.907  -2.080  -5.587
   63    HE1  HIS   6           HE1      HIS   6  -2.261  -3.729  -4.175
   64    HE2  HIS   6           HE2      HIS   6  -4.672  -4.191  -4.746
  Start of MODEL   15
    1    H1   HIS   1           HT1      HIS   1   6.798  -3.211   5.026
    2    H2   HIS   1           HT2      HIS   1   6.555  -1.616   5.611
    3    H3   HIS   1           HT3      HIS   1   8.014  -2.024   4.803
    4    HA   HIS   1           HA       HIS   1   6.775  -0.859   3.272
    5    HB2  HIS   1           HB2      HIS   1   7.370  -3.625   2.985
    6    HB3  HIS   1           HB1      HIS   1   5.845  -3.337   2.155
    7    HD1  HIS   1           HD1      HIS   1   8.546  -0.734   2.264
    8    HD2  HIS   1           HD2      HIS   1   6.959  -3.514  -0.384
    9    HE1  HIS   1           HE1      HIS   1   9.556  -0.185   0.028
   10    HE2  HIS   1           HE2      HIS   1   8.654  -1.939  -1.540
   11    H    ARG   2           HN       ARG   2   4.653  -1.826   1.708
   12    HA   ARG   2           HA       ARG   2   2.393  -1.932   3.490
   13    HB2  ARG   2           HB2      ARG   2   1.888   0.147   1.548
   14    HB3  ARG   2           HB1      ARG   2   1.722   0.179   3.312
   15    HG2  ARG   2           HG2      ARG   2   3.798   1.036   3.644
   16    HG3  ARG   2           HG1      ARG   2   4.435   0.203   2.245
   17    HD2  ARG   2           HD2      ARG   2   2.492   2.176   1.448
   18    HD3  ARG   2           HD1      ARG   2   3.768   2.907   2.421
   19    HE   ARG   2           HE       ARG   2   3.990   1.973  -0.254
   20   HH11  ARG   2          HH11      ARG   2   5.769   2.277   2.732
   21   HH12  ARG   2          HH12      ARG   2   7.314   2.335   1.951
   22   HH21  ARG   2          HH21      ARG   2   6.020   2.050  -1.283
   23   HH22  ARG   2          HH22      ARG   2   7.457   2.207  -0.328
   24    H    PHE   3           HN       PHE   3   0.385  -2.461   2.473
   25    HA   PHE   3           HA       PHE   3   0.744  -3.854  -0.053
   26    HB2  PHE   3           HB2      PHE   3  -0.742  -4.439   2.208
   27    HB3  PHE   3           HB1      PHE   3  -1.948  -3.850   1.065
   28    HD1  PHE   3           HD1      PHE   3  -2.104  -6.519   2.098
   29    HD2  PHE   3           HD2      PHE   3   0.078  -5.059  -1.246
   30    HE1  PHE   3           HE1      PHE   3  -2.198  -8.754   1.068
   31    HE2  PHE   3           HE2      PHE   3  -0.010  -7.287  -2.284
   32    HZ   PHE   3           HZ       PHE   3  -1.150  -9.138  -1.128
   33    H    LEU   4           HN       LEU   4   0.846  -0.994   0.193
   34    HA   LEU   4           HA       LEU   4   0.111   0.924  -0.691
   35    HB2  LEU   4           HB2      LEU   4  -0.498  -1.142  -2.768
   36    HB3  LEU   4           HB1      LEU   4  -1.016   0.511  -3.038
   37    HG   LEU   4           HG       LEU   4   1.545   0.982  -2.405
   38   HD11  LEU   4          HD11      LEU   4   1.630  -1.697  -2.332
   39   HD12  LEU   4          HD12      LEU   4   3.002  -0.694  -2.803
   40   HD13  LEU   4          HD13      LEU   4   1.985  -1.434  -4.039
   41   HD21  LEU   4          HD21      LEU   4   0.967   1.918  -4.382
   42   HD22  LEU   4          HD22      LEU   4   0.105   0.482  -4.936
   43   HD23  LEU   4          HD23      LEU   4   1.865   0.545  -5.029
   44    H    ARG   5           HN       ARG   5  -1.984   1.883  -1.985
   45    HA   ARG   5           HA       ARG   5  -4.325   1.027  -0.424
   46    HB2  ARG   5           HB2      ARG   5  -5.047   3.405  -0.426
   47    HB3  ARG   5           HB1      ARG   5  -3.529   3.129   0.442
   48    HG2  ARG   5           HG2      ARG   5  -3.380   3.881  -2.415
   49    HG3  ARG   5           HG1      ARG   5  -3.838   5.122  -1.250
   50    HD2  ARG   5           HD2      ARG   5  -1.873   4.956  -0.130
   51    HD3  ARG   5           HD1      ARG   5  -1.521   3.341  -0.724
   52    HE   ARG   5           HE       ARG   5  -1.409   4.789  -2.973
   53   HH11  ARG   5          HH11      ARG   5   0.034   5.311   0.165
   54   HH12  ARG   5          HH12      ARG   5   1.401   6.164  -0.468
   55   HH21  ARG   5          HH21      ARG   5   0.391   5.910  -3.804
   56   HH22  ARG   5          HH22      ARG   5   1.605   6.504  -2.719
   57    H    HIS   6           HN       HIS   6  -3.253   0.627  -3.324
   58    HA   HIS   6           HA       HIS   6  -4.882   1.895  -5.160
   59    HB2  HIS   6           HB2      HIS   6  -4.449  -0.002  -6.650
   60    HB3  HIS   6           HB1      HIS   6  -2.980   0.467  -5.782
   61    HD1  HIS   6           HD1      HIS   6  -2.202  -1.155  -3.850
   62    HD2  HIS   6           HD2      HIS   6  -5.300  -2.586  -6.221
   63    HE1  HIS   6           HE1      HIS   6  -2.330  -3.621  -3.372
   64    HE2  HIS   6           HE2      HIS   6  -4.155  -4.480  -4.882
  Start of MODEL   16
    1    H1   HIS   1           HT1      HIS   1   6.726  -3.311   4.985
    2    H2   HIS   1           HT2      HIS   1   6.453  -1.762   5.673
    3    H3   HIS   1           HT3      HIS   1   7.933  -2.099   4.871
    4    HA   HIS   1           HA       HIS   1   6.712  -0.841   3.398
    5    HB2  HIS   1           HB2      HIS   1   6.140  -3.699   2.598
    6    HB3  HIS   1           HB1      HIS   1   6.529  -2.340   1.550
    7    HD1  HIS   1           HD1      HIS   1   9.062  -1.356   3.100
    8    HD2  HIS   1           HD2      HIS   1   8.292  -5.293   2.016
    9    HE1  HIS   1           HE1      HIS   1  11.308  -2.484   3.026
   10    HE2  HIS   1           HE2      HIS   1  10.807  -4.889   2.465
   11    H    ARG   2           HN       ARG   2   4.630  -1.777   1.723
   12    HA   ARG   2           HA       ARG   2   2.342  -1.981   3.463
   13    HB2  ARG   2           HB2      ARG   2   1.861   0.158   1.570
   14    HB3  ARG   2           HB1      ARG   2   1.627   0.121   3.326
   15    HG2  ARG   2           HG2      ARG   2   3.686   0.979   3.771
   16    HG3  ARG   2           HG1      ARG   2   4.377   0.229   2.352
   17    HD2  ARG   2           HD2      ARG   2   4.299   2.206   1.329
   18    HD3  ARG   2           HD1      ARG   2   2.541   2.083   1.359
   19    HE   ARG   2           HE       ARG   2   2.493   3.657   3.020
   20   HH11  ARG   2          HH11      ARG   2   5.750   2.439   2.715
   21   HH12  ARG   2          HH12      ARG   2   6.422   3.608   3.800
   22   HH21  ARG   2          HH21      ARG   2   3.376   5.196   4.447
   23   HH22  ARG   2          HH22      ARG   2   5.075   5.173   4.785
   24    H    PHE   3           HN       PHE   3   0.348  -2.471   2.382
   25    HA   PHE   3           HA       PHE   3   0.770  -3.793  -0.173
   26    HB2  PHE   3           HB2      PHE   3  -0.790  -4.419   2.047
   27    HB3  PHE   3           HB1      PHE   3  -1.950  -3.854   0.846
   28    HD1  PHE   3           HD1      PHE   3  -2.102  -6.526   1.869
   29    HD2  PHE   3           HD2      PHE   3   0.213  -5.021  -1.364
   30    HE1  PHE   3           HE1      PHE   3  -2.099  -8.762   0.836
   31    HE2  PHE   3           HE2      PHE   3   0.222  -7.248  -2.403
   32    HZ   PHE   3           HZ       PHE   3  -0.936  -9.123  -1.305
   33    H    LEU   4           HN       LEU   4   0.870  -0.950   0.140
   34    HA   LEU   4           HA       LEU   4   0.166   0.987  -0.722
   35    HB2  LEU   4           HB2      LEU   4  -0.447  -1.043  -2.824
   36    HB3  LEU   4           HB1      LEU   4  -1.009   0.600  -3.068
   37    HG   LEU   4           HG       LEU   4   1.561   1.103  -2.441
   38   HD11  LEU   4          HD11      LEU   4   2.692  -0.729  -4.023
   39   HD12  LEU   4          HD12      LEU   4   1.425  -1.721  -3.301
   40   HD13  LEU   4          HD13      LEU   4   2.597  -0.900  -2.270
   41   HD21  LEU   4          HD21      LEU   4   1.768   1.764  -4.610
   42   HD22  LEU   4          HD22      LEU   4   0.021   1.525  -4.558
   43   HD23  LEU   4          HD23      LEU   4   1.061   0.280  -5.248
   44    H    ARG   5           HN       ARG   5  -1.926   1.985  -2.000
   45    HA   ARG   5           HA       ARG   5  -4.230   1.230  -0.337
   46    HB2  ARG   5           HB2      ARG   5  -4.969   3.601  -0.607
   47    HB3  ARG   5           HB1      ARG   5  -3.446   3.413   0.274
   48    HG2  ARG   5           HG2      ARG   5  -3.305   3.836  -2.648
   49    HG3  ARG   5           HG1      ARG   5  -3.768   5.204  -1.638
   50    HD2  ARG   5           HD2      ARG   5  -1.801   5.196  -0.523
   51    HD3  ARG   5           HD1      ARG   5  -1.453   3.512  -0.879
   52    HE   ARG   5           HE       ARG   5  -1.336   4.637  -3.311
   53   HH11  ARG   5          HH11      ARG   5   0.123   5.553  -0.274
   54   HH12  ARG   5          HH12      ARG   5   1.504   6.287  -1.016
   55   HH21  ARG   5          HH21      ARG   5   0.482   5.602  -4.286
   56   HH22  ARG   5          HH22      ARG   5   1.708   6.315  -3.293
   57    H    HIS   6           HN       HIS   6  -3.193   0.686  -3.296
   58    HA   HIS   6           HA       HIS   6  -4.975   1.691  -5.133
   59    HB2  HIS   6           HB2      HIS   6  -4.498  -0.294  -6.493
   60    HB3  HIS   6           HB1      HIS   6  -3.024   0.327  -5.736
   61    HD1  HIS   6           HD1      HIS   6  -4.685  -2.744  -6.374
   62    HD2  HIS   6           HD2      HIS   6  -2.537  -1.216  -3.162
   63    HE1  HIS   6           HE1      HIS   6  -3.975  -4.745  -5.027
   64    HE2  HIS   6           HE2      HIS   6  -2.605  -3.801  -3.135
  Start of MODEL   17
    1    H1   HIS   1           HT1      HIS   1   6.491  -1.780   5.615
    2    H2   HIS   1           HT2      HIS   1   7.988  -1.951   4.795
    3    H3   HIS   1           HT3      HIS   1   6.885  -3.265   4.855
    4    HA   HIS   1           HA       HIS   1   6.710  -0.756   3.352
    5    HB2  HIS   1           HB2      HIS   1   7.481  -3.405   2.792
    6    HB3  HIS   1           HB1      HIS   1   5.884  -3.225   2.074
    7    HD1  HIS   1           HD1      HIS   1   8.321  -0.372   2.212
    8    HD2  HIS   1           HD2      HIS   1   6.833  -3.114  -0.533
    9    HE1  HIS   1           HE1      HIS   1   9.118   0.427  -0.035
   10    HE2  HIS   1           HE2      HIS   1   8.281  -1.297  -1.670
   11    H    ARG   2           HN       ARG   2   4.614  -1.730   1.709
   12    HA   ARG   2           HA       ARG   2   2.376  -2.007   3.505
   13    HB2  ARG   2           HB2      ARG   2   1.814   0.128   1.624
   14    HB3  ARG   2           HB1      ARG   2   1.588   0.071   3.380
   15    HG2  ARG   2           HG2      ARG   2   3.635   0.968   3.824
   16    HG3  ARG   2           HG1      ARG   2   4.327   0.266   2.382
   17    HD2  ARG   2           HD2      ARG   2   4.283   2.400   1.634
   18    HD3  ARG   2           HD1      ARG   2   2.615   1.990   1.241
   19    HE   ARG   2           HE       ARG   2   3.535   3.760   3.335
   20   HH11  ARG   2          HH11      ARG   2   0.872   1.877   2.085
   21   HH12  ARG   2          HH12      ARG   2  -0.332   2.799   2.919
   22   HH21  ARG   2          HH21      ARG   2   1.950   4.970   4.432
   23   HH22  ARG   2          HH22      ARG   2   0.279   4.553   4.251
   24    H    PHE   3           HN       PHE   3   0.349  -2.493   2.451
   25    HA   PHE   3           HA       PHE   3   0.741  -3.852  -0.088
   26    HB2  PHE   3           HB2      PHE   3  -0.731  -4.526   2.118
   27    HB3  PHE   3           HB1      PHE   3  -1.953  -3.819   1.064
   28    HD1  PHE   3           HD1      PHE   3  -2.191  -6.543   1.901
   29    HD2  PHE   3           HD2      PHE   3  -0.032  -4.932  -1.387
   30    HE1  PHE   3           HE1      PHE   3  -2.400  -8.693   0.718
   31    HE2  PHE   3           HE2      PHE   3  -0.235  -7.073  -2.578
   32    HZ   PHE   3           HZ       PHE   3  -1.422  -8.958  -1.526
   33    H    LEU   4           HN       LEU   4   0.846  -0.994   0.198
   34    HA   LEU   4           HA       LEU   4   0.132   0.937  -0.674
   35    HB2  LEU   4           HB2      LEU   4  -0.661  -1.029  -2.818
   36    HB3  LEU   4           HB1      LEU   4  -0.810   0.705  -3.034
   37    HG   LEU   4           HG       LEU   4   1.760   0.622  -2.310
   38   HD11  LEU   4          HD11      LEU   4   1.592  -1.893  -3.910
   39   HD12  LEU   4          HD12      LEU   4   1.441  -1.954  -2.154
   40   HD13  LEU   4          HD13      LEU   4   2.901  -1.294  -2.891
   41   HD21  LEU   4          HD21      LEU   4   1.462   1.682  -4.287
   42   HD22  LEU   4          HD22      LEU   4   0.361   0.452  -4.907
   43   HD23  LEU   4          HD23      LEU   4   2.101   0.167  -4.925
   44    H    ARG   5           HN       ARG   5  -1.940   1.933  -1.961
   45    HA   ARG   5           HA       ARG   5  -4.286   1.099  -0.396
   46    HB2  ARG   5           HB2      ARG   5  -5.011   3.484  -0.511
   47    HB3  ARG   5           HB1      ARG   5  -3.510   3.231   0.392
   48    HG2  ARG   5           HG2      ARG   5  -3.303   3.864  -2.488
   49    HG3  ARG   5           HG1      ARG   5  -3.780   5.156  -1.388
   50    HD2  ARG   5           HD2      ARG   5  -1.837   5.054  -0.239
   51    HD3  ARG   5           HD1      ARG   5  -1.490   3.398  -0.708
   52    HE   ARG   5           HE       ARG   5  -1.316   4.695  -3.051
   53   HH11  ARG   5          HH11      ARG   5   0.088   5.369   0.075
   54   HH12  ARG   5          HH12      ARG   5   1.487   6.148  -0.583
   55   HH21  ARG   5          HH21      ARG   5   0.526   5.719  -3.915
   56   HH22  ARG   5          HH22      ARG   5   1.736   6.347  -2.847
   57    H    HIS   6           HN       HIS   6  -3.218   0.609  -3.292
   58    HA   HIS   6           HA       HIS   6  -4.808   1.781  -5.190
   59    HB2  HIS   6           HB2      HIS   6  -4.406  -0.147  -6.586
   60    HB3  HIS   6           HB1      HIS   6  -2.951   0.175  -5.632
   61    HD1  HIS   6           HD1      HIS   6  -3.725  -1.276  -3.025
   62    HD2  HIS   6           HD2      HIS   6  -4.284  -2.854  -6.829
   63    HE1  HIS   6           HE1      HIS   6  -3.820  -3.768  -2.711
   64    HE2  HIS   6           HE2      HIS   6  -4.226  -4.699  -5.017
  Start of MODEL   18
    1    H1   HIS   1           HT1      HIS   1   8.016  -2.144   4.694
    2    H2   HIS   1           HT2      HIS   1   6.584  -2.966   5.162
    3    H3   HIS   1           HT3      HIS   1   6.783  -1.303   5.537
    4    HA   HIS   1           HA       HIS   1   6.716  -0.716   3.266
    5    HB2  HIS   1           HB2      HIS   1   7.397  -3.469   2.967
    6    HB3  HIS   1           HB1      HIS   1   5.876  -3.207   2.121
    7    HD1  HIS   1           HD1      HIS   1   6.742  -0.176   1.335
    8    HD2  HIS   1           HD2      HIS   1   8.807  -3.697   0.558
    9    HE1  HIS   1           HE1      HIS   1   8.222   0.333  -0.633
   10    HE2  HIS   1           HE2      HIS   1   9.525  -1.786  -1.030
   11    H    ARG   2           HN       ARG   2   4.623  -1.761   1.708
   12    HA   ARG   2           HA       ARG   2   2.383  -1.936   3.515
   13    HB2  ARG   2           HB2      ARG   2   1.827   0.100   1.525
   14    HB3  ARG   2           HB1      ARG   2   1.603   0.135   3.283
   15    HG2  ARG   2           HG2      ARG   2   3.656   1.041   3.678
   16    HG3  ARG   2           HG1      ARG   2   4.341   0.268   2.269
   17    HD2  ARG   2           HD2      ARG   2   4.324   2.442   1.543
   18    HD3  ARG   2           HD1      ARG   2   2.746   1.904   0.970
   19    HE   ARG   2           HE       ARG   2   2.202   2.878   3.430
   20   HH11  ARG   2          HH11      ARG   2   3.893   4.190   0.674
   21   HH12  ARG   2          HH12      ARG   2   3.463   5.829   1.033
   22   HH21  ARG   2          HH21      ARG   2   1.635   5.032   3.904
   23   HH22  ARG   2          HH22      ARG   2   2.182   6.307   2.867
   24    H    PHE   3           HN       PHE   3   0.361  -2.483   2.498
   25    HA   PHE   3           HA       PHE   3   0.744  -3.962   0.024
   26    HB2  PHE   3           HB2      PHE   3  -0.786  -4.435   2.301
   27    HB3  PHE   3           HB1      PHE   3  -1.962  -3.941   1.085
   28    HD1  PHE   3           HD1      PHE   3  -2.092  -6.543   2.292
   29    HD2  PHE   3           HD2      PHE   3   0.138  -5.257  -1.090
   30    HE1  PHE   3           HE1      PHE   3  -2.119  -8.841   1.407
   31    HE2  PHE   3           HE2      PHE   3   0.117  -7.547  -1.984
   32    HZ   PHE   3           HZ       PHE   3  -1.014  -9.344  -0.736
   33    H    LEU   4           HN       LEU   4   0.855  -1.103   0.155
   34    HA   LEU   4           HA       LEU   4   0.151   0.777  -0.823
   35    HB2  LEU   4           HB2      LEU   4  -0.722  -1.316  -2.805
   36    HB3  LEU   4           HB1      LEU   4  -0.933   0.395  -3.122
   37    HG   LEU   4           HG       LEU   4   1.674   0.418  -2.520
   38   HD11  LEU   4          HD11      LEU   4   1.425  -2.211  -3.934
   39   HD12  LEU   4          HD12      LEU   4   1.492  -2.120  -2.174
   40   HD13  LEU   4          HD13      LEU   4   2.832  -1.503  -3.141
   41   HD21  LEU   4          HD21      LEU   4   1.966   0.921  -4.702
   42   HD22  LEU   4          HD22      LEU   4   0.203   0.878  -4.720
   43   HD23  LEU   4          HD23      LEU   4   1.126  -0.525  -5.261
   44    H    ARG   5           HN       ARG   5  -1.917   1.797  -2.013
   45    HA   ARG   5           HA       ARG   5  -4.273   0.995  -0.446
   46    HB2  ARG   5           HB2      ARG   5  -4.888   3.403  -0.350
   47    HB3  ARG   5           HB1      ARG   5  -3.380   3.026   0.495
   48    HG2  ARG   5           HG2      ARG   5  -3.222   3.883  -2.333
   49    HG3  ARG   5           HG1      ARG   5  -3.603   5.095  -1.112
   50    HD2  ARG   5           HD2      ARG   5  -1.635   4.797  -0.036
   51    HD3  ARG   5           HD1      ARG   5  -1.377   3.183  -0.676
   52    HE   ARG   5           HE       ARG   5  -1.217   4.693  -2.886
   53   HH11  ARG   5          HH11      ARG   5   0.306   5.011   0.240
   54   HH12  ARG   5          HH12      ARG   5   1.718   5.791  -0.388
   55   HH21  ARG   5          HH21      ARG   5   0.641   5.719  -3.712
   56   HH22  ARG   5          HH22      ARG   5   1.908   6.193  -2.631
   57    H    HIS   6           HN       HIS   6  -3.311   0.530  -3.315
   58    HA   HIS   6           HA       HIS   6  -4.768   1.959  -5.164
   59    HB2  HIS   6           HB2      HIS   6  -4.610  -0.018  -6.617
   60    HB3  HIS   6           HB1      HIS   6  -3.083   0.286  -5.777
   61    HD1  HIS   6           HD1      HIS   6  -5.717  -2.248  -6.241
   62    HD2  HIS   6           HD2      HIS   6  -2.522  -1.583  -3.669
   63    HE1  HIS   6           HE1      HIS   6  -5.323  -4.442  -5.077
   64    HE2  HIS   6           HE2      HIS   6  -3.440  -3.993  -3.465
  Start of MODEL   19
    1    H1   HIS   1           HT1      HIS   1   6.629  -1.571   5.579
    2    H2   HIS   1           HT2      HIS   1   8.029  -1.971   4.670
    3    H3   HIS   1           HT3      HIS   1   6.786  -3.134   4.892
    4    HA   HIS   1           HA       HIS   1   6.646  -0.627   3.356
    5    HB2  HIS   1           HB2      HIS   1   6.325  -3.509   2.484
    6    HB3  HIS   1           HB1      HIS   1   6.446  -2.089   1.450
    7    HD1  HIS   1           HD1      HIS   1   8.889  -0.749   1.900
    8    HD2  HIS   1           HD2      HIS   1   8.668  -4.833   2.631
    9    HE1  HIS   1           HE1      HIS   1  11.266  -1.569   1.856
   10    HE2  HIS   1           HE2      HIS   1  11.114  -4.021   2.415
   11    H    ARG   2           HN       ARG   2   4.576  -1.646   1.707
   12    HA   ARG   2           HA       ARG   2   2.375  -2.052   3.533
   13    HB2  ARG   2           HB2      ARG   2   1.733   0.079   1.657
   14    HB3  ARG   2           HB1      ARG   2   1.476  -0.015   3.408
   15    HG2  ARG   2           HG2      ARG   2   3.495   0.935   3.906
   16    HG3  ARG   2           HG1      ARG   2   4.220   0.316   2.443
   17    HD2  ARG   2           HD2      ARG   2   4.026   2.376   1.599
   18    HD3  ARG   2           HD1      ARG   2   2.295   2.057   1.500
   19    HE   ARG   2           HE       ARG   2   2.785   2.945   4.072
   20   HH11  ARG   2          HH11      ARG   2   3.112   4.194   0.830
   21   HH12  ARG   2          HH12      ARG   2   2.869   5.841   1.306
   22   HH21  ARG   2          HH21      ARG   2   2.465   5.110   4.700
   23   HH22  ARG   2          HH22      ARG   2   2.502   6.361   3.502
   24    H    PHE   3           HN       PHE   3   0.324  -2.529   2.471
   25    HA   PHE   3           HA       PHE   3   0.735  -3.924  -0.046
   26    HB2  PHE   3           HB2      PHE   3  -0.784  -4.525   2.175
   27    HB3  PHE   3           HB1      PHE   3  -1.976  -3.897   1.040
   28    HD1  PHE   3           HD1      PHE   3  -2.186  -6.579   2.015
   29    HD2  PHE   3           HD2      PHE   3   0.049  -5.093  -1.282
   30    HE1  PHE   3           HE1      PHE   3  -2.312  -8.792   0.940
   31    HE2  PHE   3           HE2      PHE   3  -0.070  -7.298  -2.364
   32    HZ   PHE   3           HZ       PHE   3  -1.253  -9.151  -1.254
   33    H    LEU   4           HN       LEU   4   0.852  -1.071   0.184
   34    HA   LEU   4           HA       LEU   4   0.160   0.844  -0.733
   35    HB2  LEU   4           HB2      LEU   4  -0.803  -1.098  -2.837
   36    HB3  LEU   4           HB1      LEU   4  -0.733   0.639  -3.065
   37    HG   LEU   4           HG       LEU   4   1.798   0.315  -2.418
   38   HD11  LEU   4          HD11      LEU   4   1.151  -2.226  -2.073
   39   HD12  LEU   4          HD12      LEU   4   2.726  -1.745  -2.705
   40   HD13  LEU   4          HD13      LEU   4   1.460  -2.286  -3.808
   41   HD21  LEU   4          HD21      LEU   4   1.159  -0.682  -5.140
   42   HD22  LEU   4          HD22      LEU   4   2.273   0.587  -4.629
   43   HD23  LEU   4          HD23      LEU   4   0.538   0.902  -4.674
   44    H    ARG   5           HN       ARG   5  -1.889   1.872  -1.977
   45    HA   ARG   5           HA       ARG   5  -4.260   1.076  -0.428
   46    HB2  ARG   5           HB2      ARG   5  -4.901   3.484  -0.442
   47    HB3  ARG   5           HB1      ARG   5  -3.401   3.155   0.437
   48    HG2  ARG   5           HG2      ARG   5  -3.209   3.888  -2.422
   49    HG3  ARG   5           HG1      ARG   5  -3.622   5.151  -1.264
   50    HD2  ARG   5           HD2      ARG   5  -1.666   4.935  -0.155
   51    HD3  ARG   5           HD1      ARG   5  -1.388   3.287  -0.691
   52    HE   ARG   5           HE       ARG   5  -1.202   4.660  -2.986
   53   HH11  ARG   5          HH11      ARG   5   0.272   5.183   0.138
   54   HH12  ARG   5          HH12      ARG   5   1.690   5.929  -0.517
   55   HH21  ARG   5          HH21      ARG   5   0.666   5.641  -3.846
   56   HH22  ARG   5          HH22      ARG   5   1.914   6.190  -2.777
   57    H    HIS   6           HN       HIS   6  -3.292   0.465  -3.247
   58    HA   HIS   6           HA       HIS   6  -4.698   1.799  -5.196
   59    HB2  HIS   6           HB2      HIS   6  -4.553  -0.244  -6.533
   60    HB3  HIS   6           HB1      HIS   6  -3.043   0.029  -5.652
   61    HD1  HIS   6           HD1      HIS   6  -4.790  -2.705  -6.666
   62    HD2  HIS   6           HD2      HIS   6  -3.639  -1.459  -2.872
   63    HE1  HIS   6           HE1      HIS   6  -4.793  -4.781  -5.247
   64    HE2  HIS   6           HE2      HIS   6  -4.010  -4.016  -2.977
  Start of MODEL   20
    1    H1   HIS   1           HT1      HIS   1   6.542  -1.532   5.600
    2    H2   HIS   1           HT2      HIS   1   8.031  -1.840   4.803
    3    H3   HIS   1           HT3      HIS   1   6.888  -3.104   5.011
    4    HA   HIS   1           HA       HIS   1   6.785  -0.776   3.234
    5    HB2  HIS   1           HB2      HIS   1   7.441  -3.514   2.987
    6    HB3  HIS   1           HB1      HIS   1   5.870  -3.321   2.217
    7    HD1  HIS   1           HD1      HIS   1   6.687  -0.288   1.294
    8    HD2  HIS   1           HD2      HIS   1   8.655  -3.852   0.468
    9    HE1  HIS   1           HE1      HIS   1   8.021   0.149  -0.793
   10    HE2  HIS   1           HE2      HIS   1   9.274  -1.995  -1.222
   11    H    ARG   2           HN       ARG   2   4.653  -1.843   1.710
   12    HA   ARG   2           HA       ARG   2   2.411  -1.891   3.515
   13    HB2  ARG   2           HB2      ARG   2   1.860   0.105   1.504
   14    HB3  ARG   2           HB1      ARG   2   1.728   0.208   3.268
   15    HG2  ARG   2           HG2      ARG   2   3.793   1.111   3.518
   16    HG3  ARG   2           HG1      ARG   2   4.422   0.205   2.161
   17    HD2  ARG   2           HD2      ARG   2   2.434   2.174   1.363
   18    HD3  ARG   2           HD1      ARG   2   3.835   2.895   2.156
   19    HE   ARG   2           HE       ARG   2   4.740   1.064   0.242
   20   HH11  ARG   2          HH11      ARG   2   3.098   4.140   0.405
   21   HH12  ARG   2          HH12      ARG   2   3.692   4.679  -1.129
   22   HH21  ARG   2          HH21      ARG   2   5.522   1.775  -1.776
   23   HH22  ARG   2          HH22      ARG   2   5.067   3.339  -2.366
   24    H    PHE   3           HN       PHE   3   0.389  -2.450   2.526
   25    HA   PHE   3           HA       PHE   3   0.737  -3.953   0.061
   26    HB2  PHE   3           HB2      PHE   3  -0.753  -4.416   2.362
   27    HB3  PHE   3           HB1      PHE   3  -1.952  -3.923   1.167
   28    HD1  PHE   3           HD1      PHE   3  -2.053  -6.523   2.385
   29    HD2  PHE   3           HD2      PHE   3   0.099  -5.242  -1.049
   30    HE1  PHE   3           HE1      PHE   3  -2.098  -8.823   1.506
   31    HE2  PHE   3           HE2      PHE   3   0.060  -7.534  -1.938
   32    HZ   PHE   3           HZ       PHE   3  -1.040  -9.329  -0.661
   33    H    LEU   4           HN       LEU   4   0.843  -1.090   0.182
   34    HA   LEU   4           HA       LEU   4   0.117   0.787  -0.788
   35    HB2  LEU   4           HB2      LEU   4  -0.478  -1.381  -2.740
   36    HB3  LEU   4           HB1      LEU   4  -1.126   0.212  -3.079
   37    HG   LEU   4           HG       LEU   4   1.438   0.865  -2.539
   38   HD11  LEU   4          HD11      LEU   4   1.463  -1.939  -3.623
   39   HD12  LEU   4          HD12      LEU   4   2.283  -1.313  -2.193
   40   HD13  LEU   4          HD13      LEU   4   2.820  -0.827  -3.801
   41   HD21  LEU   4          HD21      LEU   4   1.658   0.420  -5.172
   42   HD22  LEU   4          HD22      LEU   4   0.717   1.748  -4.493
   43   HD23  LEU   4          HD23      LEU   4  -0.090   0.262  -4.995
   44    H    ARG   5           HN       ARG   5  -1.974   1.755  -2.026
   45    HA   ARG   5           HA       ARG   5  -4.330   0.921  -0.479
   46    HB2  ARG   5           HB2      ARG   5  -4.966   3.316  -0.317
   47    HB3  ARG   5           HB1      ARG   5  -3.457   2.934   0.525
   48    HG2  ARG   5           HG2      ARG   5  -3.293   3.867  -2.278
   49    HG3  ARG   5           HG1      ARG   5  -3.695   5.043  -1.028
   50    HD2  ARG   5           HD2      ARG   5  -1.731   4.723   0.061
   51    HD3  ARG   5           HD1      ARG   5  -1.447   3.141  -0.646
   52    HE   ARG   5           HE       ARG   5  -1.291   4.740  -2.789
   53   HH11  ARG   5          HH11      ARG   5   0.199   4.974   0.362
   54   HH12  ARG   5          HH12      ARG   5   1.600   5.805  -0.226
   55   HH21  ARG   5          HH21      ARG   5   0.548   5.838  -3.559
   56   HH22  ARG   5          HH22      ARG   5   1.797   6.298  -2.451
   57    H    HIS   6           HN       HIS   6  -3.308   0.593  -3.368
   58    HA   HIS   6           HA       HIS   6  -4.809   2.057  -5.161
   59    HB2  HIS   6           HB2      HIS   6  -4.540   0.182  -6.716
   60    HB3  HIS   6           HB1      HIS   6  -3.040   0.483  -5.827
   61    HD1  HIS   6           HD1      HIS   6  -4.203  -2.274  -7.174
   62    HD2  HIS   6           HD2      HIS   6  -3.841  -1.319  -3.147
   63    HE1  HIS   6           HE1      HIS   6  -4.106  -4.478  -5.967
   64    HE2  HIS   6           HE2      HIS   6  -3.800  -3.875  -3.540