*HEADER    METAL BINDING PROTEIN                   03-APR-18   6CXN              
*TITLE     HRFLRH PEPTIDE NMR STRUCTURE                                          
*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 AND CO2 AFFINITY, METAL      
*KEYWDS   2 BINDING 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 6CXN    0                                                
# Restraints file 1: noe4.tbl
assign (resid 1 and name HD2) (resid 1 and name HB#) 3.400 1.6 0.0 ! 	 noe4.14
assign (resid 3 and name HN) (resid 2 and name HB#) 5.000 3.2 0.0 ! 	 noe4.21
assign (resid 5 and name HE) (resid 5 and name HD#) 3.400 1.6 0.0 ! 	 noe4.31
assign (resid 5 and name HE) (resid 5 and name HD#) 3.400 1.6 0.0 ! 	 noe4.32
assign (resid 2 and name HE) (resid 2 and name HD#) 3.400 1.6 0.0 ! 	 noe4.33
assign (resid 2 and name HE) (resid 2 and name HD#) 3.400 1.6 0.0 ! 	 noe4.34
assign (resid 4 and name HB#) (resid 4 and name HN) 3.400 1.6 0.0 ! 	 noe4.73
assign (resid 1 and name HB#) (resid 1 and name HD2) 5.000 3.2 0.0 ! 	 noe4.76
assign (resid 2 and name HD#) (resid 2 and name HE) 5.000 3.2 0.0 ! 	 noe4.77
assign (resid 5 and name HD#) (resid 5 and name HE) 5.000 3.2 0.0 ! 	 noe4.78
assign (resid 5 and name HD#) (resid 5 and name HE) 5.000 3.2 0.0 ! 	 noe4.79
assign (resid 3 and name HB2) (resid 3 and name HD#) 2.800 1.0 0.0 ! 	 noe4.80
assign (resid 3 and name HB1) (resid 3 and name HD#) 2.800 1.0 0.0 ! 	 noe4.81
assign (resid 1 and name HB#) (resid 1 and name HA) 5.000 3.2 0.0 ! 	 noe4.88
assign (resid 5 and name HD#) (resid 5 and name HA) 3.400 1.6 0.0 ! 	 noe4.89
assign (resid 4 and name HB#) (resid 4 and name HA) 3.400 1.6 0.0 ! 	 noe4.94
assign (resid 2 and name HG#) (resid 2 and name HA) 5.000 3.2 0.0 ! 	 noe4.95
assign (resid 2 and name HB#) (resid 1 and name HA) 5.000 3.2 0.0 ! 	 noe4.99
assign (resid 2 and name HB#) (resid 2 and name HA) 2.800 1.0 0.0 ! 	 noe4.100
assign (resid 5 and name HB2) (resid 5 and name HD#) 3.400 1.6 0.0 ! 	 noe4.105
assign (resid 5 and name HB1) (resid 5 and name HD#) 2.800 1.0 0.0 ! 	 noe4.106
assign (resid 2 and name HB#) (resid 2 and name HD#) 2.800 1.0 0.0 ! 	 noe4.107
assign (resid 5 and name HG2) (resid 5 and name HD#) 5.000 3.2 0.0 ! 	 noe4.108
assign (resid 2 and name HG#) (resid 2 and name HD#) 2.800 1.0 0.0 ! 	 noe4.109
assign (resid 5 and name HG1) (resid 5 and name HD#) 3.400 1.6 0.0 ! 	 noe4.110
assign (resid 4 and name HD1#) (resid 4 and name HB#) 3.400 1.6 0.0 ! 	 noe4.113
assign (resid 4 and name HD2#) (resid 4 and name HB#) 2.800 1.0 0.0 ! 	 noe4.114
assign (resid 4 and name HB#) (resid 4 and name HD1#) 3.400 1.6 0.0 ! 	 noe4.116
assign (resid 5 and name HD#) (resid 5 and name HB1) 3.400 1.6 0.0 ! 	 noe4.118
assign (resid 5 and name HD#) (resid 5 and name HB2) 3.400 1.6 0.0 ! 	 noe4.119
assign (resid 2 and name HD#) (resid 2 and name HB#) 2.800 1.0 0.0 ! 	 noe4.120
assign (resid 5 and name HD#) (resid 5 and name HG2) 3.400 1.6 0.0 ! 	 noe4.121
assign (resid 2 and name HD#) (resid 2 and name HG#) 2.800 1.0 0.0 ! 	 noe4.122
assign (resid 5 and name HD#) (resid 5 and name HG1) 3.400 1.6 0.0 ! 	 noe4.123
assign (resid 2 and name HA) (resid 2 and name HB#) 2.800 1.0 0.0 ! 	 noe4.128
assign (resid 4 and name HA) (resid 4 and name HB#) 2.800 1.0 0.0 ! 	 noe4.130
assign (resid 2 and name HA) (resid 2 and name HG#) 5.000 3.2 0.0 ! 	 noe4.131
assign (resid 4 and name HB#) (resid 4 and name HD2#) 3.400 1.6 0.0 ! 	 noe4.144
assign (resid 1 and name HA) (resid 1 and name HB#) 2.800 1.0 0.0 ! 	 noe4.147
assign (resid 2 and name HA) (resid 2 and name HD#) 5.000 3.2 0.0 ! 	 noe4.152
assign (resid 2 and name HD#) (resid 2 and name HA) 5.000 3.2 0.0 ! 	 noe4.164
assign (resid 3 and name HD#) (resid 3 and name HN) 5.000 3.2 0.0 ! 	 noe4.178
assign (resid 3 and name HZ) (resid 3 and name HE#) 2.800 1.0 0.0 ! 	 noe4.186
assign (resid 3 and name HE#) (resid 3 and name HZ) 2.800 1.0 0.0 ! 	 noe4.187
assign (resid 5 and name HA) (resid 5 and name HD#) 5.000 3.2 0.0 ! 	 noe4.190
assign (resid 1 and name HD2) (resid 1 and name HA) 5.000 3.2 0.0 ! 	 noe4.10
assign (resid 2 and name HN) (resid 1 and name HA) 5.000 3.2 0.0 ! 	 noe4.11
assign (resid 3 and name HD1) (resid 2 and name HA) 5.000 3.2 0.0 ! 	 noe4.136
assign (resid 3 and name HN) (resid 2 and name HA) 2.800 1.0 0.0 ! 	 noe4.5
assign (resid 2 and name HA) (resid 3 and name HN) 2.800 1.0 0.0 ! 	 noe4.64
assign (resid 3 and name HB1) (resid 3 and name HA) 2.800 1.0 0.0 ! 	 noe4.85
assign (resid 3 and name HA) (resid 3 and name HB1) 5.000 3.2 0.0 ! 	 noe4.181
assign (resid 3 and name HB2) (resid 3 and name HA) 2.800 1.0 0.0 ! 	 noe4.84
assign (resid 3 and name HA) (resid 3 and name HB2) 5.000 3.2 0.0 ! 	 noe4.151
assign (resid 3 and name HB2) (resid 3 and name HB1) 2.800 1.0 0.0 ! 	 noe4.183
assign (resid 3 and name HB1) (resid 3 and name HB2) 2.800 1.0 0.0 ! 	 noe4.184
assign (resid 3 and name HN) (resid 3 and name HA) 5.000 3.2 0.0 ! 	 noe4.3
assign (resid 3 and name HN) (resid 3 and name HB1) 3.400 1.6 0.0 ! 	 noe4.24
assign (resid 3 and name HB1) (resid 3 and name HN) 5.000 3.2 0.0 ! 	 noe4.69
assign (resid 3 and name HN) (resid 3 and name HB2) 3.400 1.6 0.0 ! 	 noe4.25
assign (resid 3 and name HB2) (resid 3 and name HN) 5.000 3.2 0.0 ! 	 noe4.68
assign (resid 3 and name HD1) (resid 4 and name HG) 5.000 3.2 0.0 ! 	 noe4.41
assign (resid 4 and name HN) (resid 3 and name HA) 2.800 1.0 0.0 ! 	 noe4.4
assign (resid 3 and name HA) (resid 4 and name HN) 5.000 3.2 0.0 ! 	 noe4.182
assign (resid 4 and name HN) (resid 3 and name HB1) 5.000 3.2 0.0 ! 	 noe4.28
assign (resid 4 and name HN) (resid 3 and name HB2) 5.000 3.2 0.0 ! 	 noe4.29
assign (resid 4 and name HD1#) (resid 4 and name HA) 3.400 1.6 0.0 ! 	 noe4.102
assign (resid 4 and name HA) (resid 4 and name HD1#) 5.000 3.2 0.0 ! 	 noe4.133
assign (resid 4 and name HD2#) (resid 4 and name HA) 5.000 3.2 0.0 ! 	 noe4.101
assign (resid 4 and name HA) (resid 4 and name HD2#) 5.000 3.2 0.0 ! 	 noe4.132
assign (resid 4 and name HG) (resid 4 and name HA) 3.400 1.6 0.0 ! 	 noe4.141
assign (resid 4 and name HA) (resid 4 and name HG) 2.800 1.0 0.0 ! 	 noe4.146
assign (resid 4 and name HD1#) (resid 4 and name HG) 2.800 1.0 0.0 ! 	 noe4.115
assign (resid 4 and name HG) (resid 4 and name HD1#) 3.400 1.6 0.0 ! 	 noe4.143
assign (resid 4 and name HD2#) (resid 4 and name HG) 2.800 1.0 0.0 ! 	 noe4.112
assign (resid 4 and name HG) (resid 4 and name HD2#) 2.800 1.0 0.0 ! 	 noe4.117
assign (resid 4 and name HN) (resid 4 and name HA) 3.400 1.6 0.0 ! 	 noe4.2
assign (resid 4 and name HN) (resid 4 and name HG) 2.800 1.0 0.0 ! 	 noe4.19
assign (resid 4 and name HG) (resid 4 and name HN) 3.400 1.6 0.0 ! 	 noe4.72
assign (resid 5 and name HN) (resid 4 and name HA) 2.800 1.0 0.0 ! 	 noe4.6
assign (resid 4 and name HA) (resid 5 and name HN) 2.800 1.0 0.0 ! 	 noe4.62
assign (resid 5 and name HA) (resid 5 and name HB1) 3.400 1.6 0.0 ! 	 noe4.127
assign (resid 5 and name HB1) (resid 5 and name HA) 5.000 3.2 0.0 ! 	 noe4.142
assign (resid 5 and name HB2) (resid 5 and name HA) 3.400 1.6 0.0 ! 	 noe4.98
assign (resid 5 and name HA) (resid 5 and name HB2) 2.800 1.0 0.0 ! 	 noe4.126
assign (resid 5 and name HB2) (resid 5 and name HB1) 3.400 1.6 0.0 ! 	 noe4.166
assign (resid 5 and name HB1) (resid 5 and name HB2) 5.000 3.2 0.0 ! 	 noe4.167
assign (resid 5 and name HG1) (resid 5 and name HA) 3.400 1.6 0.0 ! 	 noe4.96
assign (resid 5 and name HA) (resid 5 and name HG1) 3.400 1.6 0.0 ! 	 noe4.145
assign (resid 5 and name HB2) (resid 5 and name HG1) 2.800 1.0 0.0 ! 	 noe4.172
assign (resid 5 and name HG1) (resid 5 and name HB2) 2.800 1.0 0.0 ! 	 noe4.173
assign (resid 5 and name HE) (resid 5 and name HG1) 5.000 3.2 0.0 ! 	 noe4.192
assign (resid 5 and name HG2) (resid 5 and name HA) 3.400 1.6 0.0 ! 	 noe4.97
assign (resid 5 and name HA) (resid 5 and name HG2) 5.000 3.2 0.0 ! 	 noe4.129
assign (resid 5 and name HG2) (resid 5 and name HB2) 2.800 1.0 0.0 ! 	 noe4.169
assign (resid 5 and name HB2) (resid 5 and name HG2) 2.800 1.0 0.0 ! 	 noe4.171
assign (resid 5 and name HE) (resid 5 and name HG2) 5.000 3.2 0.0 ! 	 noe4.191
assign (resid 5 and name HN) (resid 5 and name HA) 5.000 3.2 0.0 ! 	 noe4.7
assign (resid 5 and name HA) (resid 5 and name HN) 3.400 1.6 0.0 ! 	 noe4.63
assign (resid 5 and name HB1) (resid 5 and name HN) 5.000 3.2 0.0 ! 	 noe4.71
assign (resid 5 and name HN) (resid 5 and name HB1) 3.400 1.6 0.0 ! 	 noe4.135
assign (resid 5 and name HN) (resid 5 and name HB2) 5.000 3.2 0.0 ! 	 noe4.20
assign (resid 5 and name HB2) (resid 5 and name HN) 5.000 3.2 0.0 ! 	 noe4.70
assign (resid 5 and name HN) (resid 5 and name HG2) 5.000 3.2 0.0 ! 	 noe4.165
assign (resid 5 and name HE) (resid 6 and name HA) 5.000 3.2 0.0 ! 	 noe4.52
assign (resid 6 and name HD2) (resid 5 and name HA) 5.000 3.2 0.0 ! 	 noe4.54
assign (resid 6 and name HN) (resid 5 and name HA) 2.800 1.0 0.0 ! 	 noe4.8
assign (resid 5 and name HA) (resid 6 and name HN) 2.800 1.0 0.0 ! 	 noe4.65
assign (resid 6 and name HN) (resid 5 and name HB1) 5.000 3.2 0.0 ! 	 noe4.48
assign (resid 6 and name HB1) (resid 6 and name HA) 2.800 1.0 0.0 ! 	 noe4.83
assign (resid 6 and name HA) (resid 6 and name HB1) 5.000 3.2 0.0 ! 	 noe4.150
assign (resid 6 and name HB2) (resid 6 and name HA) 2.800 1.0 0.0 ! 	 noe4.82
assign (resid 6 and name HA) (resid 6 and name HB2) 5.000 3.2 0.0 ! 	 noe4.149
assign (resid 6 and name HB1) (resid 6 and name HB2) 2.800 1.0 0.0 ! 	 noe4.153
assign (resid 6 and name HB2) (resid 6 and name HB1) 2.800 1.0 0.0 ! 	 noe4.154
assign (resid 6 and name HD2) (resid 6 and name HA) 5.000 3.2 0.0 ! 	 noe4.49
assign (resid 6 and name HD2) (resid 6 and name HA) 5.000 3.2 0.0 ! 	 noe4.50
assign (resid 6 and name HD2) (resid 6 and name HB1) 5.000 3.2 0.0 ! 	 noe4.12
assign (resid 6 and name HD2) (resid 6 and name HB2) 5.000 3.2 0.0 ! 	 noe4.13
assign (resid 6 and name HB2) (resid 6 and name HD2) 5.000 3.2 0.0 ! 	 noe4.193
assign (resid 6 and name HE1) (resid 6 and name HD2) 5.000 3.2 0.0 ! 	 noe4.185
assign (resid 6 and name HN) (resid 6 and name HA) 5.000 3.2 0.0 ! 	 noe4.9
assign (resid 6 and name HN) (resid 6 and name HB1) 3.400 1.6 0.0 ! 	 noe4.26
assign (resid 6 and name HB1) (resid 6 and name HN) 5.000 3.2 0.0 ! 	 noe4.67
assign (resid 6 and name HN) (resid 6 and name HB2) 5.000 3.2 0.0 ! 	 noe4.27
assign (resid 6 and name HB2) (resid 6 and name HN) 5.000 3.2 0.0 ! 	 noe4.66
  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1    H1   HIS   1           HT1      HIS   1  -0.536  -9.314   1.119
    2    H2   HIS   1           HT2      HIS   1  -0.422  -7.721   0.490
    3    H3   HIS   1           HT3      HIS   1  -1.523  -8.068   1.760
    4    HA   HIS   1           HA       HIS   1   0.442  -8.741   3.099
    5    HB2  HIS   1           HB2      HIS   1   1.840  -7.171   0.921
    6    HB3  HIS   1           HB1      HIS   1   2.587  -7.845   2.366
    7    HD1  HIS   1           HD1      HIS   1   2.700 -10.509   2.470
    8    HD2  HIS   1           HD2      HIS   1   1.680  -8.881  -1.215
    9    HE1  HIS   1           HE1      HIS   1   3.030 -12.362   0.802
   10    HE2  HIS   1           HE2      HIS   1   2.320 -11.379  -1.407
   11    H    ARG   2           HN       ARG   2   0.489  -5.697   1.234
   12    HA   ARG   2           HA       ARG   2  -0.451  -4.283   3.626
   13    HB2  ARG   2           HB2      ARG   2   2.156  -4.242   3.106
   14    HB3  ARG   2           HB1      ARG   2   1.666  -2.981   1.983
   15    HG2  ARG   2           HG2      ARG   2   1.618  -1.516   3.636
   16    HG3  ARG   2           HG1      ARG   2   0.390  -2.476   4.464
   17    HD2  ARG   2           HD2      ARG   2   2.064  -3.753   5.604
   18    HD3  ARG   2           HD1      ARG   2   3.349  -3.016   4.648
   19    HE   ARG   2           HE       ARG   2   2.206  -0.892   5.859
   20   HH11  ARG   2          HH11      ARG   2   3.413  -3.939   7.060
   21   HH12  ARG   2          HH12      ARG   2   3.858  -3.295   8.605
   22   HH21  ARG   2          HH21      ARG   2   2.790  -0.045   7.890
   23   HH22  ARG   2          HH22      ARG   2   3.504  -1.086   9.077
   24    H    PHE   3           HN       PHE   3  -0.793  -1.843   2.959
   25    HA   PHE   3           HA       PHE   3  -2.683  -1.913   0.785
   26    HB2  PHE   3           HB2      PHE   3  -2.547  -0.530   3.171
   27    HB3  PHE   3           HB1      PHE   3  -2.189   0.698   1.954
   28    HD1  PHE   3           HD1      PHE   3  -4.422  -2.193   1.409
   29    HD2  PHE   3           HD2      PHE   3  -4.155   1.983   2.193
   30    HE1  PHE   3           HE1      PHE   3  -6.824  -1.954   0.937
   31    HE2  PHE   3           HE2      PHE   3  -6.557   2.228   1.720
   32    HZ   PHE   3           HZ       PHE   3  -7.894   0.258   1.092
   33    H    LEU   4           HN       LEU   4  -2.766   0.048  -0.699
   34    HA   LEU   4           HA       LEU   4  -0.182   0.226  -2.006
   35    HB2  LEU   4           HB2      LEU   4  -2.716   1.418  -3.059
   36    HB3  LEU   4           HB1      LEU   4  -1.314   0.857  -3.951
   37    HG   LEU   4           HG       LEU   4  -2.014  -1.480  -2.944
   38   HD11  LEU   4          HD11      LEU   4  -4.137   0.200  -2.114
   39   HD12  LEU   4          HD12      LEU   4  -3.936  -1.533  -1.873
   40   HD13  LEU   4          HD13      LEU   4  -4.763  -0.935  -3.311
   41   HD21  LEU   4          HD21      LEU   4  -2.671  -1.992  -5.042
   42   HD22  LEU   4          HD22      LEU   4  -2.123  -0.352  -5.390
   43   HD23  LEU   4          HD23      LEU   4  -3.836  -0.670  -5.115
   44    H    ARG   5           HN       ARG   5   0.759   2.207  -2.674
   45    HA   ARG   5           HA       ARG   5  -0.300   4.664  -1.515
   46    HB2  ARG   5           HB2      ARG   5   1.374   3.407   0.062
   47    HB3  ARG   5           HB1      ARG   5   2.593   4.060  -1.040
   48    HG2  ARG   5           HG2      ARG   5   0.586   5.976  -0.041
   49    HG3  ARG   5           HG1      ARG   5   1.721   5.340   1.149
   50    HD2  ARG   5           HD2      ARG   5   3.497   6.389   0.216
   51    HD3  ARG   5           HD1      ARG   5   2.878   6.201  -1.424
   52    HE   ARG   5           HE       ARG   5   1.323   8.060   0.057
   53   HH11  ARG   5          HH11      ARG   5   4.353   7.716  -1.639
   54   HH12  ARG   5          HH12      ARG   5   4.476   9.401  -2.017
   55   HH21  ARG   5          HH21      ARG   5   1.483  10.277  -0.439
   56   HH22  ARG   5          HH22      ARG   5   2.848  10.856  -1.336
   57    H    HIS   6           HN       HIS   6   0.099   6.424  -2.739
   58    HA   HIS   6           HA       HIS   6   2.299   6.512  -4.598
   59    HB2  HIS   6           HB2      HIS   6   0.933   6.773  -6.611
   60    HB3  HIS   6           HB1      HIS   6   0.649   5.194  -5.864
   61    HD1  HIS   6           HD1      HIS   6  -1.575   5.595  -7.502
   62    HD2  HIS   6           HD2      HIS   6  -1.366   7.690  -3.920
   63    HE1  HIS   6           HE1      HIS   6  -3.933   6.312  -7.004
   64    HE2  HIS   6           HE2      HIS   6  -3.795   7.505  -4.789
  Start of MODEL    2
    1    H1   HIS   1           HT1      HIS   1   1.066  -8.367   1.403
    2    H2   HIS   1           HT2      HIS   1   0.431  -9.754   2.190
    3    H3   HIS   1           HT3      HIS   1   1.312  -8.584   3.086
    4    HA   HIS   1           HA       HIS   1  -1.174  -7.965   1.656
    5    HB2  HIS   1           HB2      HIS   1  -2.231  -8.187   3.935
    6    HB3  HIS   1           HB1      HIS   1  -1.728  -9.709   3.206
    7    HD1  HIS   1           HD1      HIS   1   0.788 -10.504   4.079
    8    HD2  HIS   1           HD2      HIS   1  -1.387  -7.906   6.486
    9    HE1  HIS   1           HE1      HIS   1   1.813 -10.690   6.367
   10    HE2  HIS   1           HE2      HIS   1   0.425  -9.175   7.826
   11    H    ARG   2           HN       ARG   2  -0.370  -5.911   1.165
   12    HA   ARG   2           HA       ARG   2  -0.157  -4.126   3.484
   13    HB2  ARG   2           HB2      ARG   2   1.856  -4.589   1.373
   14    HB3  ARG   2           HB1      ARG   2   1.532  -2.902   1.746
   15    HG2  ARG   2           HG2      ARG   2   2.103  -4.860   3.932
   16    HG3  ARG   2           HG1      ARG   2   3.415  -4.128   3.006
   17    HD2  ARG   2           HD2      ARG   2   3.201  -2.170   4.060
   18    HD3  ARG   2           HD1      ARG   2   1.446  -2.180   3.895
   19    HE   ARG   2           HE       ARG   2   2.107  -4.026   5.867
   20   HH11  ARG   2          HH11      ARG   2   2.324  -0.582   5.347
   21   HH12  ARG   2          HH12      ARG   2   2.206  -0.194   7.031
   22   HH21  ARG   2          HH21      ARG   2   1.952  -3.518   8.082
   23   HH22  ARG   2          HH22      ARG   2   1.996  -1.861   8.584
   24    H    PHE   3           HN       PHE   3  -0.136  -1.738   2.581
   25    HA   PHE   3           HA       PHE   3  -2.537  -1.527   0.957
   26    HB2  PHE   3           HB2      PHE   3  -1.662  -0.169   3.199
   27    HB3  PHE   3           HB1      PHE   3  -1.395   0.975   1.881
   28    HD1  PHE   3           HD1      PHE   3  -4.119  -1.507   1.882
   29    HD2  PHE   3           HD2      PHE   3  -3.033   2.553   2.565
   30    HE1  PHE   3           HE1      PHE   3  -6.497  -0.882   1.936
   31    HE2  PHE   3           HE2      PHE   3  -5.410   3.183   2.618
   32    HZ   PHE   3           HZ       PHE   3  -7.145   1.465   2.304
   33    H    LEU   4           HN       LEU   4  -2.628   0.412  -0.550
   34    HA   LEU   4           HA       LEU   4  -0.506   0.084  -2.467
   35    HB2  LEU   4           HB2      LEU   4  -2.865   1.924  -2.716
   36    HB3  LEU   4           HB1      LEU   4  -1.900   1.226  -4.003
   37    HG   LEU   4           HG       LEU   4  -2.799  -1.043  -2.951
   38   HD11  LEU   4          HD11      LEU   4  -4.175  -0.573  -1.254
   39   HD12  LEU   4          HD12      LEU   4  -5.353  -0.307  -2.539
   40   HD13  LEU   4          HD13      LEU   4  -4.502   1.063  -1.823
   41   HD21  LEU   4          HD21      LEU   4  -4.852   0.319  -4.572
   42   HD22  LEU   4          HD22      LEU   4  -4.022  -1.213  -4.842
   43   HD23  LEU   4          HD23      LEU   4  -3.221   0.306  -5.244
   44    H    ARG   5           HN       ARG   5   0.619   1.867  -3.466
   45    HA   ARG   5           HA       ARG   5   1.235   3.971  -1.523
   46    HB2  ARG   5           HB2      ARG   5   2.988   2.405  -2.656
   47    HB3  ARG   5           HB1      ARG   5   2.797   3.488  -4.040
   48    HG2  ARG   5           HG2      ARG   5   3.250   4.823  -1.460
   49    HG3  ARG   5           HG1      ARG   5   4.592   3.841  -2.051
   50    HD2  ARG   5           HD2      ARG   5   4.723   5.076  -4.070
   51    HD3  ARG   5           HD1      ARG   5   3.184   5.878  -3.760
   52    HE   ARG   5           HE       ARG   5   4.295   7.416  -2.494
   53   HH11  ARG   5          HH11      ARG   5   6.327   4.600  -2.846
   54   HH12  ARG   5          HH12      ARG   5   7.694   5.336  -2.080
   55   HH21  ARG   5          HH21      ARG   5   6.093   8.386  -1.486
   56   HH22  ARG   5          HH22      ARG   5   7.561   7.486  -1.307
   57    H    HIS   6           HN       HIS   6   1.230   6.151  -2.060
   58    HA   HIS   6           HA       HIS   6   0.081   6.875  -4.663
   59    HB2  HIS   6           HB2      HIS   6  -1.355   8.566  -3.500
   60    HB3  HIS   6           HB1      HIS   6  -1.796   6.887  -3.154
   61    HD1  HIS   6           HD1      HIS   6  -1.637   9.910  -1.458
   62    HD2  HIS   6           HD2      HIS   6  -0.143   6.128  -0.606
   63    HE1  HIS   6           HE1      HIS   6  -1.269   9.877   1.029
   64    HE2  HIS   6           HE2      HIS   6  -0.284   7.609   1.510
  Start of MODEL    3
    1    H1   HIS   1           HT1      HIS   1   1.281  -8.733   2.785
    2    H2   HIS   1           HT2      HIS   1   0.079  -9.913   2.455
    3    H3   HIS   1           HT3      HIS   1  -0.085  -8.873   3.811
    4    HA   HIS   1           HA       HIS   1   0.032  -7.912   1.039
    5    HB2  HIS   1           HB2      HIS   1  -2.158  -9.144   2.603
    6    HB3  HIS   1           HB1      HIS   1  -2.568  -7.649   1.769
    7    HD1  HIS   1           HD1      HIS   1  -0.744 -10.861   0.813
    8    HD2  HIS   1           HD2      HIS   1  -3.538  -8.177  -0.687
    9    HE1  HIS   1           HE1      HIS   1  -1.393 -11.758  -1.444
   10    HE2  HIS   1           HE2      HIS   1  -3.018 -10.070  -2.370
   11    H    ARG   2           HN       ARG   2   0.449  -5.810   1.069
   12    HA   ARG   2           HA       ARG   2  -0.266  -4.263   3.472
   13    HB2  ARG   2           HB2      ARG   2   2.114  -4.268   1.720
   14    HB3  ARG   2           HB1      ARG   2   1.541  -2.681   2.215
   15    HG2  ARG   2           HG2      ARG   2   1.638  -3.450   4.577
   16    HG3  ARG   2           HG1      ARG   2   2.370  -4.951   4.008
   17    HD2  ARG   2           HD2      ARG   2   4.267  -3.778   3.145
   18    HD3  ARG   2           HD1      ARG   2   3.504  -2.217   3.447
   19    HE   ARG   2           HE       ARG   2   4.922  -3.840   5.333
   20   HH11  ARG   2          HH11      ARG   2   2.413  -1.440   4.986
   21   HH12  ARG   2          HH12      ARG   2   2.586  -0.844   6.602
   22   HH21  ARG   2          HH21      ARG   2   5.151  -3.058   7.459
   23   HH22  ARG   2          HH22      ARG   2   4.141  -1.762   8.007
   24    H    PHE   3           HN       PHE   3  -0.367  -1.792   2.836
   25    HA   PHE   3           HA       PHE   3  -2.557  -1.582   0.980
   26    HB2  PHE   3           HB2      PHE   3  -1.846  -0.236   3.284
   27    HB3  PHE   3           HB1      PHE   3  -1.517   0.929   1.998
   28    HD1  PHE   3           HD1      PHE   3  -4.195  -1.608   1.862
   29    HD2  PHE   3           HD2      PHE   3  -3.217   2.481   2.535
   30    HE1  PHE   3           HE1      PHE   3  -6.583  -1.025   1.771
   31    HE2  PHE   3           HE2      PHE   3  -5.604   3.069   2.444
   32    HZ   PHE   3           HZ       PHE   3  -7.290   1.316   2.062
   33    H    LEU   4           HN       LEU   4  -2.594   0.371  -0.515
   34    HA   LEU   4           HA       LEU   4  -0.262   0.166  -2.226
   35    HB2  LEU   4           HB2      LEU   4  -2.738   1.732  -2.852
   36    HB3  LEU   4           HB1      LEU   4  -1.593   1.003  -3.964
   37    HG   LEU   4           HG       LEU   4  -2.432  -1.234  -2.832
   38   HD11  LEU   4          HD11      LEU   4  -3.981  -0.777  -1.293
   39   HD12  LEU   4          HD12      LEU   4  -5.064  -0.657  -2.681
   40   HD13  LEU   4          HD13      LEU   4  -4.358   0.801  -1.981
   41   HD21  LEU   4          HD21      LEU   4  -4.041   0.276  -4.890
   42   HD22  LEU   4          HD22      LEU   4  -4.049  -1.469  -4.637
   43   HD23  LEU   4          HD23      LEU   4  -2.588  -0.669  -5.214
   44    H    ARG   5           HN       ARG   5   0.922   1.938  -2.993
   45    HA   ARG   5           HA       ARG   5   0.736   4.332  -1.289
   46    HB2  ARG   5           HB2      ARG   5   2.856   2.792  -1.390
   47    HB3  ARG   5           HB1      ARG   5   3.172   3.657  -2.899
   48    HG2  ARG   5           HG2      ARG   5   2.520   5.353  -0.586
   49    HG3  ARG   5           HG1      ARG   5   4.036   4.456  -0.471
   50    HD2  ARG   5           HD2      ARG   5   4.934   5.491  -2.353
   51    HD3  ARG   5           HD1      ARG   5   3.352   5.992  -2.949
   52    HE   ARG   5           HE       ARG   5   3.490   7.873  -1.647
   53   HH11  ARG   5          HH11      ARG   5   5.930   5.598  -0.621
   54   HH12  ARG   5          HH12      ARG   5   6.709   6.722   0.442
   55   HH21  ARG   5          HH21      ARG   5   4.513   9.352  -0.249
   56   HH22  ARG   5          HH22      ARG   5   5.904   8.853   0.654
   57    H    HIS   6           HN       HIS   6   0.644   6.345  -2.186
   58    HA   HIS   6           HA       HIS   6   0.860   6.616  -5.086
   59    HB2  HIS   6           HB2      HIS   6  -1.279   7.883  -5.179
   60    HB3  HIS   6           HB1      HIS   6  -1.500   6.179  -4.755
   61    HD1  HIS   6           HD1      HIS   6  -1.900   9.631  -3.420
   62    HD2  HIS   6           HD2      HIS   6  -2.359   5.716  -2.105
   63    HE1  HIS   6           HE1      HIS   6  -3.188   9.792  -1.266
   64    HE2  HIS   6           HE2      HIS   6  -3.530   7.405  -0.535
  Start of MODEL    4
    1    H1   HIS   1           HT1      HIS   1   0.118  -7.864   0.780
    2    H2   HIS   1           HT2      HIS   1  -1.415  -7.502   1.462
    3    H3   HIS   1           HT3      HIS   1  -0.868  -9.127   1.389
    4    HA   HIS   1           HA       HIS   1  -0.538  -8.536   3.552
    5    HB2  HIS   1           HB2      HIS   1   1.797  -8.558   1.747
    6    HB3  HIS   1           HB1      HIS   1   2.119  -7.938   3.364
    7    HD1  HIS   1           HD1      HIS   1   3.040  -9.738   4.768
    8    HD2  HIS   1           HD2      HIS   1   0.131 -11.162   2.166
    9    HE1  HIS   1           HE1      HIS   1   2.828 -12.192   5.275
   10    HE2  HIS   1           HE2      HIS   1   1.122 -13.049   3.632
   11    H    ARG   2           HN       ARG   2   0.219  -5.935   1.347
   12    HA   ARG   2           HA       ARG   2  -0.036  -4.040   3.580
   13    HB2  ARG   2           HB2      ARG   2   1.686  -2.620   2.610
   14    HB3  ARG   2           HB1      ARG   2   2.337  -4.218   2.947
   15    HG2  ARG   2           HG2      ARG   2   2.405  -4.796   0.684
   16    HG3  ARG   2           HG1      ARG   2   1.316  -3.484   0.227
   17    HD2  ARG   2           HD2      ARG   2   3.859  -2.728   1.542
   18    HD3  ARG   2           HD1      ARG   2   3.967  -3.358  -0.101
   19    HE   ARG   2           HE       ARG   2   1.993  -1.467  -0.205
   20   HH11  ARG   2          HH11      ARG   2   5.348  -1.492   0.756
   21   HH12  ARG   2          HH12      ARG   2   5.617   0.159   0.309
   22   HH21  ARG   2          HH21      ARG   2   2.346   0.704  -0.794
   23   HH22  ARG   2          HH22      ARG   2   3.914   1.407  -0.570
   24    H    PHE   3           HN       PHE   3  -0.269  -1.711   2.560
   25    HA   PHE   3           HA       PHE   3  -2.499  -1.918   0.690
   26    HB2  PHE   3           HB2      PHE   3  -2.180  -0.472   3.027
   27    HB3  PHE   3           HB1      PHE   3  -1.972   0.730   1.749
   28    HD1  PHE   3           HD1      PHE   3  -4.156  -2.212   1.382
   29    HD2  PHE   3           HD2      PHE   3  -3.953   1.951   2.252
   30    HE1  PHE   3           HE1      PHE   3  -6.597  -2.044   1.136
   31    HE2  PHE   3           HE2      PHE   3  -6.394   2.124   2.006
   32    HZ   PHE   3           HZ       PHE   3  -7.720   0.125   1.448
   33    H    LEU   4           HN       LEU   4  -2.750   0.010  -0.814
   34    HA   LEU   4           HA       LEU   4  -0.406   0.090  -2.470
   35    HB2  LEU   4           HB2      LEU   4  -2.980   1.574  -2.922
   36    HB3  LEU   4           HB1      LEU   4  -1.782   1.112  -4.117
   37    HG   LEU   4           HG       LEU   4  -2.415  -1.328  -3.259
   38   HD11  LEU   4          HD11      LEU   4  -5.084  -1.022  -3.142
   39   HD12  LEU   4          HD12      LEU   4  -4.555   0.427  -2.285
   40   HD13  LEU   4          HD13      LEU   4  -4.038  -1.163  -1.729
   41   HD21  LEU   4          HD21      LEU   4  -2.695  -1.130  -5.496
   42   HD22  LEU   4          HD22      LEU   4  -3.500   0.435  -5.367
   43   HD23  LEU   4          HD23      LEU   4  -4.399  -1.048  -5.045
   44    H    ARG   5           HN       ARG   5   0.775   1.906  -3.078
   45    HA   ARG   5           HA       ARG   5   0.570   4.166  -1.211
   46    HB2  ARG   5           HB2      ARG   5   2.716   2.704  -1.505
   47    HB3  ARG   5           HB1      ARG   5   2.949   3.665  -2.970
   48    HG2  ARG   5           HG2      ARG   5   2.365   5.222  -0.550
   49    HG3  ARG   5           HG1      ARG   5   3.886   4.328  -0.515
   50    HD2  ARG   5           HD2      ARG   5   3.120   6.010  -2.876
   51    HD3  ARG   5           HD1      ARG   5   3.891   6.722  -1.460
   52    HE   ARG   5           HE       ARG   5   5.130   5.099  -3.470
   53   HH11  ARG   5          HH11      ARG   5   5.293   6.092  -0.128
   54   HH12  ARG   5          HH12      ARG   5   6.992   5.788   0.009
   55   HH21  ARG   5          HH21      ARG   5   7.365   4.698  -3.291
   56   HH22  ARG   5          HH22      ARG   5   8.169   4.997  -1.786
   57    H    HIS   6           HN       HIS   6   1.061   6.320  -2.052
   58    HA   HIS   6           HA       HIS   6   0.610   6.673  -4.919
   59    HB2  HIS   6           HB2      HIS   6  -1.132   8.356  -4.542
   60    HB3  HIS   6           HB1      HIS   6  -1.619   6.786  -3.886
   61    HD1  HIS   6           HD1      HIS   6   0.066   9.944  -2.561
   62    HD2  HIS   6           HD2      HIS   6  -2.637   7.009  -1.399
   63    HE1  HIS   6           HE1      HIS   6  -0.698  10.607  -0.259
   64    HE2  HIS   6           HE2      HIS   6  -2.267   8.771   0.458
  Start of MODEL    5
    1    H1   HIS   1           HT1      HIS   1  -0.096  -8.877   0.985
    2    H2   HIS   1           HT2      HIS   1  -0.553  -7.228   0.855
    3    H3   HIS   1           HT3      HIS   1  -1.216  -8.208   2.097
    4    HA   HIS   1           HA       HIS   1   0.755  -8.323   3.240
    5    HB2  HIS   1           HB2      HIS   1   1.933  -8.506   0.851
    6    HB3  HIS   1           HB1      HIS   1   2.280  -6.810   1.172
    7    HD1  HIS   1           HD1      HIS   1   4.820  -7.743   1.179
    8    HD2  HIS   1           HD2      HIS   1   2.416  -8.868   4.376
    9    HE1  HIS   1           HE1      HIS   1   6.404  -8.535   2.965
   10    HE2  HIS   1           HE2      HIS   1   4.931  -9.129   4.921
   11    H    ARG   2           HN       ARG   2   0.708  -5.488   1.069
   12    HA   ARG   2           HA       ARG   2   0.130  -3.810   3.416
   13    HB2  ARG   2           HB2      ARG   2   2.569  -3.815   2.332
   14    HB3  ARG   2           HB1      ARG   2   1.803  -2.682   1.228
   15    HG2  ARG   2           HG2      ARG   2   1.369  -1.137   2.928
   16    HG3  ARG   2           HG1      ARG   2   1.633  -2.332   4.200
   17    HD2  ARG   2           HD2      ARG   2   3.991  -2.392   3.725
   18    HD3  ARG   2           HD1      ARG   2   3.775  -1.345   2.322
   19    HE   ARG   2           HE       ARG   2   3.715   0.469   3.722
   20   HH11  ARG   2          HH11      ARG   2   3.340  -2.440   5.613
   21   HH12  ARG   2          HH12      ARG   2   3.485  -1.621   7.132
   22   HH21  ARG   2          HH21      ARG   2   3.907   1.548   5.719
   23   HH22  ARG   2          HH22      ARG   2   3.807   0.643   7.192
   24    H    PHE   3           HN       PHE   3  -0.566  -1.541   2.674
   25    HA   PHE   3           HA       PHE   3  -2.762  -1.901   0.841
   26    HB2  PHE   3           HB2      PHE   3  -2.371  -0.361   3.107
   27    HB3  PHE   3           HB1      PHE   3  -2.350   0.809   1.785
   28    HD1  PHE   3           HD1      PHE   3  -4.333  -2.297   1.715
   29    HD2  PHE   3           HD2      PHE   3  -4.371   1.910   2.362
   30    HE1  PHE   3           HE1      PHE   3  -6.792  -2.313   1.654
   31    HE2  PHE   3           HE2      PHE   3  -6.830   1.900   2.301
   32    HZ   PHE   3           HZ       PHE   3  -8.043  -0.213   1.947
   33    H    LEU   4           HN       LEU   4  -3.257  -0.045  -0.694
   34    HA   LEU   4           HA       LEU   4  -0.980   0.217  -2.454
   35    HB2  LEU   4           HB2      LEU   4  -3.738   1.271  -2.978
   36    HB3  LEU   4           HB1      LEU   4  -2.506   0.820  -4.143
   37    HG   LEU   4           HG       LEU   4  -2.823  -1.564  -3.027
   38   HD11  LEU   4          HD11      LEU   4  -5.510  -1.555  -2.815
   39   HD12  LEU   4          HD12      LEU   4  -5.116   0.014  -2.111
   40   HD13  LEU   4          HD13      LEU   4  -4.398  -1.454  -1.449
   41   HD21  LEU   4          HD21      LEU   4  -4.403  -2.105  -4.803
   42   HD22  LEU   4          HD22      LEU   4  -3.144  -1.022  -5.395
   43   HD23  LEU   4          HD23      LEU   4  -4.751  -0.391  -5.032
   44    H    ARG   5           HN       ARG   5   0.380   1.847  -2.064
   45    HA   ARG   5           HA       ARG   5  -0.773   4.500  -1.500
   46    HB2  ARG   5           HB2      ARG   5   0.846   3.073   0.194
   47    HB3  ARG   5           HB1      ARG   5   2.014   4.088  -0.661
   48    HG2  ARG   5           HG2      ARG   5  -0.398   5.470   0.307
   49    HG3  ARG   5           HG1      ARG   5   0.679   4.842   1.556
   50    HD2  ARG   5           HD2      ARG   5   2.265   6.364   1.117
   51    HD3  ARG   5           HD1      ARG   5   2.068   6.203  -0.627
   52    HE   ARG   5           HE       ARG   5   0.751   8.061  -0.591
   53   HH11  ARG   5          HH11      ARG   5   0.842   6.724   2.631
   54   HH12  ARG   5          HH12      ARG   5  -0.053   8.029   3.333
   55   HH21  ARG   5          HH21      ARG   5  -0.427   9.779   0.330
   56   HH22  ARG   5          HH22      ARG   5  -0.774   9.764   2.027
   57    H    HIS   6           HN       HIS   6   0.246   6.302  -2.444
   58    HA   HIS   6           HA       HIS   6   1.884   5.633  -4.795
   59    HB2  HIS   6           HB2      HIS   6   1.075   7.869  -5.666
   60    HB3  HIS   6           HB1      HIS   6  -0.170   6.622  -5.495
   61    HD1  HIS   6           HD1      HIS   6  -2.108   8.241  -5.188
   62    HD2  HIS   6           HD2      HIS   6   0.954   8.808  -2.436
   63    HE1  HIS   6           HE1      HIS   6  -3.036   9.821  -3.466
   64    HE2  HIS   6           HE2      HIS   6  -1.196  10.080  -1.765
  Start of MODEL    6
    1    H1   HIS   1           HT1      HIS   1   0.514  -8.612   3.815
    2    H2   HIS   1           HT2      HIS   1   0.012  -9.873   2.765
    3    H3   HIS   1           HT3      HIS   1  -1.145  -9.034   3.716
    4    HA   HIS   1           HA       HIS   1   0.391  -8.074   1.409
    5    HB2  HIS   1           HB2      HIS   1  -2.128  -9.236   1.744
    6    HB3  HIS   1           HB1      HIS   1  -2.458  -7.515   1.575
    7    HD1  HIS   1           HD1      HIS   1  -0.703 -10.323  -0.268
    8    HD2  HIS   1           HD2      HIS   1  -2.369  -6.586  -0.990
    9    HE1  HIS   1           HE1      HIS   1  -0.667 -10.043  -2.767
   10    HE2  HIS   1           HE2      HIS   1  -1.760  -7.811  -3.184
   11    H    ARG   2           HN       ARG   2   0.765  -5.941   1.185
   12    HA   ARG   2           HA       ARG   2   0.011  -4.206   3.422
   13    HB2  ARG   2           HB2      ARG   2   1.964  -3.569   1.213
   14    HB3  ARG   2           HB1      ARG   2   1.805  -2.775   2.774
   15    HG2  ARG   2           HG2      ARG   2   2.713  -5.616   2.361
   16    HG3  ARG   2           HG1      ARG   2   3.773  -4.235   2.646
   17    HD2  ARG   2           HD2      ARG   2   1.884  -4.122   4.691
   18    HD3  ARG   2           HD1      ARG   2   2.274  -5.834   4.532
   19    HE   ARG   2           HE       ARG   2   4.367  -5.402   5.359
   20   HH11  ARG   2          HH11      ARG   2   2.858  -2.386   4.459
   21   HH12  ARG   2          HH12      ARG   2   4.095  -1.410   5.177
   22   HH21  ARG   2          HH21      ARG   2   5.994  -4.119   6.304
   23   HH22  ARG   2          HH22      ARG   2   5.875  -2.393   6.224
   24    H    PHE   3           HN       PHE   3  -0.175  -1.786   2.630
   25    HA   PHE   3           HA       PHE   3  -2.421  -1.766   0.792
   26    HB2  PHE   3           HB2      PHE   3  -1.889  -0.403   3.134
   27    HB3  PHE   3           HB1      PHE   3  -1.627   0.808   1.876
   28    HD1  PHE   3           HD1      PHE   3  -4.073  -1.941   1.607
   29    HD2  PHE   3           HD2      PHE   3  -3.469   2.196   2.410
   30    HE1  PHE   3           HE1      PHE   3  -6.498  -1.562   1.460
   31    HE2  PHE   3           HE2      PHE   3  -5.894   2.581   2.263
   32    HZ   PHE   3           HZ       PHE   3  -7.412   0.701   1.788
   33    H    LEU   4           HN       LEU   4  -2.591   0.202  -0.671
   34    HA   LEU   4           HA       LEU   4  -0.242   0.202  -2.358
   35    HB2  LEU   4           HB2      LEU   4  -2.805   1.654  -2.917
   36    HB3  LEU   4           HB1      LEU   4  -1.612   1.069  -4.063
   37    HG   LEU   4           HG       LEU   4  -2.301  -1.280  -3.052
   38   HD11  LEU   4          HD11      LEU   4  -4.967  -0.889  -2.907
   39   HD12  LEU   4          HD12      LEU   4  -4.369   0.575  -2.125
   40   HD13  LEU   4          HD13      LEU   4  -3.894  -1.007  -1.513
   41   HD21  LEU   4          HD21      LEU   4  -2.526  -1.010  -5.343
   42   HD22  LEU   4          HD22      LEU   4  -3.621   0.362  -5.177
   43   HD23  LEU   4          HD23      LEU   4  -4.192  -1.269  -4.826
   44    H    ARG   5           HN       ARG   5   0.915   2.020  -2.993
   45    HA   ARG   5           HA       ARG   5   0.650   4.318  -1.185
   46    HB2  ARG   5           HB2      ARG   5   2.845   2.838  -1.680
   47    HB3  ARG   5           HB1      ARG   5   3.028   4.063  -2.940
   48    HG2  ARG   5           HG2      ARG   5   2.385   5.083  -0.253
   49    HG3  ARG   5           HG1      ARG   5   3.967   4.320  -0.429
   50    HD2  ARG   5           HD2      ARG   5   4.771   6.022  -1.638
   51    HD3  ARG   5           HD1      ARG   5   3.313   6.122  -2.624
   52    HE   ARG   5           HE       ARG   5   2.547   7.798  -1.265
   53   HH11  ARG   5          HH11      ARG   5   5.208   6.187   0.316
   54   HH12  ARG   5          HH12      ARG   5   5.312   7.347   1.598
   55   HH21  ARG   5          HH21      ARG   5   2.682   9.325   0.419
   56   HH22  ARG   5          HH22      ARG   5   3.878   9.128   1.657
   57    H    HIS   6           HN       HIS   6   0.704   6.442  -1.974
   58    HA   HIS   6           HA       HIS   6  -0.033   6.686  -4.814
   59    HB2  HIS   6           HB2      HIS   6  -1.219   8.765  -4.149
   60    HB3  HIS   6           HB1      HIS   6  -1.855   7.324  -3.342
   61    HD1  HIS   6           HD1      HIS   6   0.714  10.035  -2.556
   62    HD2  HIS   6           HD2      HIS   6  -2.197   7.724  -0.697
   63    HE1  HIS   6           HE1      HIS   6   0.663  10.813  -0.165
   64    HE2  HIS   6           HE2      HIS   6  -1.048   9.345   0.959
  Start of MODEL    7
    1    H1   HIS   1           HT1      HIS   1   0.599  -8.890   4.077
    2    H2   HIS   1           HT2      HIS   1   1.506  -8.734   2.629
    3    H3   HIS   1           HT3      HIS   1   0.339  -9.983   2.782
    4    HA   HIS   1           HA       HIS   1  -0.425  -8.175   1.413
    5    HB2  HIS   1           HB2      HIS   1  -1.682  -9.126   3.910
    6    HB3  HIS   1           HB1      HIS   1  -2.428  -7.699   3.199
    7    HD1  HIS   1           HD1      HIS   1  -4.528  -8.763   2.305
    8    HD2  HIS   1           HD2      HIS   1  -1.079 -10.722   1.066
    9    HE1  HIS   1           HE1      HIS   1  -5.283 -10.423   0.574
   10    HE2  HIS   1           HE2      HIS   1  -3.191 -11.655  -0.099
   11    H    ARG   2           HN       ARG   2   0.010  -6.119   0.984
   12    HA   ARG   2           HA       ARG   2   0.140  -4.209   3.223
   13    HB2  ARG   2           HB2      ARG   2   2.081  -4.757   1.080
   14    HB3  ARG   2           HB1      ARG   2   1.719  -3.053   1.313
   15    HG2  ARG   2           HG2      ARG   2   3.572  -3.475   2.672
   16    HG3  ARG   2           HG1      ARG   2   2.196  -3.445   3.777
   17    HD2  ARG   2           HD2      ARG   2   3.529  -5.307   4.396
   18    HD3  ARG   2           HD1      ARG   2   2.110  -5.949   3.569
   19    HE   ARG   2           HE       ARG   2   3.480  -6.763   1.928
   20   HH11  ARG   2          HH11      ARG   2   5.248  -4.407   3.800
   21   HH12  ARG   2          HH12      ARG   2   6.762  -4.749   3.033
   22   HH21  ARG   2          HH21      ARG   2   5.471  -7.215   0.918
   23   HH22  ARG   2          HH22      ARG   2   6.889  -6.342   1.396
   24    H    PHE   3           HN       PHE   3  -0.314  -1.959   2.599
   25    HA   PHE   3           HA       PHE   3  -2.570  -1.876   0.785
   26    HB2  PHE   3           HB2      PHE   3  -1.984  -0.610   3.184
   27    HB3  PHE   3           HB1      PHE   3  -1.827   0.661   1.968
   28    HD1  PHE   3           HD1      PHE   3  -4.171  -2.175   1.689
   29    HD2  PHE   3           HD2      PHE   3  -3.697   1.948   2.638
   30    HE1  PHE   3           HE1      PHE   3  -6.614  -1.891   1.663
   31    HE2  PHE   3           HE2      PHE   3  -6.140   2.238   2.611
   32    HZ   PHE   3           HZ       PHE   3  -7.601   0.317   2.124
   33    H    LEU   4           HN       LEU   4  -2.801   0.163  -0.573
   34    HA   LEU   4           HA       LEU   4  -0.408   0.363  -2.215
   35    HB2  LEU   4           HB2      LEU   4  -3.050   1.565  -2.928
   36    HB3  LEU   4           HB1      LEU   4  -1.774   0.998  -3.990
   37    HG   LEU   4           HG       LEU   4  -2.364  -1.340  -2.928
   38   HD11  LEU   4          HD11      LEU   4  -3.999  -1.137  -1.431
   39   HD12  LEU   4          HD12      LEU   4  -5.057  -1.089  -2.842
   40   HD13  LEU   4          HD13      LEU   4  -4.541   0.412  -2.072
   41   HD21  LEU   4          HD21      LEU   4  -3.519   0.173  -5.187
   42   HD22  LEU   4          HD22      LEU   4  -4.361  -1.306  -4.723
   43   HD23  LEU   4          HD23      LEU   4  -2.657  -1.366  -5.172
   44    H    ARG   5           HN       ARG   5   0.498   2.336  -2.863
   45    HA   ARG   5           HA       ARG   5  -0.438   4.746  -1.484
   46    HB2  ARG   5           HB2      ARG   5   1.628   3.364  -0.435
   47    HB3  ARG   5           HB1      ARG   5   2.502   4.380  -1.588
   48    HG2  ARG   5           HG2      ARG   5   0.523   5.772   0.090
   49    HG3  ARG   5           HG1      ARG   5   1.921   5.109   0.939
   50    HD2  ARG   5           HD2      ARG   5   3.360   6.561  -0.022
   51    HD3  ARG   5           HD1      ARG   5   2.506   6.549  -1.564
   52    HE   ARG   5           HE       ARG   5   1.302   8.374  -0.878
   53   HH11  ARG   5          HH11      ARG   5   2.908   6.968   1.883
   54   HH12  ARG   5          HH12      ARG   5   2.502   8.276   2.943
   55   HH21  ARG   5          HH21      ARG   5   0.767  10.095   0.514
   56   HH22  ARG   5          HH22      ARG   5   1.286  10.051   2.166
   57    H    HIS   6           HN       HIS   6   0.619   6.735  -2.345
   58    HA   HIS   6           HA       HIS   6   1.675   6.466  -5.055
   59    HB2  HIS   6           HB2      HIS   6   0.082   8.130  -5.939
   60    HB3  HIS   6           HB1      HIS   6  -0.739   6.667  -5.376
   61    HD1  HIS   6           HD1      HIS   6  -1.433  10.019  -5.461
   62    HD2  HIS   6           HD2      HIS   6  -1.308   7.310  -2.313
   63    HE1  HIS   6           HE1      HIS   6  -2.853  11.029  -3.648
   64    HE2  HIS   6           HE2      HIS   6  -2.830   9.333  -1.785
  Start of MODEL    8
    1    H1   HIS   1           HT1      HIS   1   1.018  -8.341   3.933
    2    H2   HIS   1           HT2      HIS   1   0.693  -9.660   2.884
    3    H3   HIS   1           HT3      HIS   1  -0.597  -8.860   3.686
    4    HA   HIS   1           HA       HIS   1   1.081  -7.928   1.476
    5    HB2  HIS   1           HB2      HIS   1  -1.511  -9.035   1.780
    6    HB3  HIS   1           HB1      HIS   1  -1.730  -7.342   1.348
    7    HD1  HIS   1           HD1      HIS   1   0.769  -7.143  -0.556
    8    HD2  HIS   1           HD2      HIS   1  -2.132 -10.115  -0.670
    9    HE1  HIS   1           HE1      HIS   1   0.839  -8.060  -2.896
   10    HE2  HIS   1           HE2      HIS   1  -0.864  -9.917  -2.916
   11    H    ARG   2           HN       ARG   2   0.848  -5.715   0.841
   12    HA   ARG   2           HA       ARG   2   0.395  -3.936   3.135
   13    HB2  ARG   2           HB2      ARG   2   2.555  -4.130   1.434
   14    HB3  ARG   2           HB1      ARG   2   1.667  -2.764   0.771
   15    HG2  ARG   2           HG2      ARG   2   2.215  -1.427   2.475
   16    HG3  ARG   2           HG1      ARG   2   1.950  -2.690   3.679
   17    HD2  ARG   2           HD2      ARG   2   4.355  -2.664   1.876
   18    HD3  ARG   2           HD1      ARG   2   4.327  -1.811   3.418
   19    HE   ARG   2           HE       ARG   2   4.536  -4.648   3.008
   20   HH11  ARG   2          HH11      ARG   2   3.595  -2.142   5.247
   21   HH12  ARG   2          HH12      ARG   2   3.805  -3.140   6.646
   22   HH21  ARG   2          HH21      ARG   2   4.812  -5.962   4.847
   23   HH22  ARG   2          HH22      ARG   2   4.496  -5.309   6.420
   24    H    PHE   3           HN       PHE   3  -0.185  -1.597   2.290
   25    HA   PHE   3           HA       PHE   3  -2.647  -1.927   0.755
   26    HB2  PHE   3           HB2      PHE   3  -2.123  -0.588   3.118
   27    HB3  PHE   3           HB1      PHE   3  -2.214   0.697   1.911
   28    HD1  PHE   3           HD1      PHE   3  -4.151  -2.424   1.652
   29    HD2  PHE   3           HD2      PHE   3  -4.204   1.685   2.767
   30    HE1  PHE   3           HE1      PHE   3  -6.607  -2.488   1.762
   31    HE2  PHE   3           HE2      PHE   3  -6.661   1.625   2.877
   32    HZ   PHE   3           HZ       PHE   3  -7.865  -0.463   2.374
   33    H    LEU   4           HN       LEU   4  -3.289   0.046  -0.562
   34    HA   LEU   4           HA       LEU   4  -1.229   0.453  -2.520
   35    HB2  LEU   4           HB2      LEU   4  -3.967   1.691  -2.506
   36    HB3  LEU   4           HB1      LEU   4  -2.918   1.417  -3.886
   37    HG   LEU   4           HG       LEU   4  -3.192  -1.116  -3.116
   38   HD11  LEU   4          HD11      LEU   4  -5.832  -1.087  -2.606
   39   HD12  LEU   4          HD12      LEU   4  -5.320   0.359  -1.734
   40   HD13  LEU   4          HD13      LEU   4  -4.582  -1.199  -1.366
   41   HD21  LEU   4          HD21      LEU   4  -3.795  -0.781  -5.282
   42   HD22  LEU   4          HD22      LEU   4  -4.775   0.636  -4.906
   43   HD23  LEU   4          HD23      LEU   4  -5.406  -0.981  -4.593
   44    H    ARG   5           HN       ARG   5   0.159   2.089  -2.550
   45    HA   ARG   5           HA       ARG   5  -0.663   4.687  -1.476
   46    HB2  ARG   5           HB2      ARG   5   0.865   3.071   0.053
   47    HB3  ARG   5           HB1      ARG   5   2.127   3.877  -0.887
   48    HG2  ARG   5           HG2      ARG   5   0.089   5.673   0.222
   49    HG3  ARG   5           HG1      ARG   5   1.062   4.822   1.423
   50    HD2  ARG   5           HD2      ARG   5   2.949   5.935   0.876
   51    HD3  ARG   5           HD1      ARG   5   2.552   5.974  -0.841
   52    HE   ARG   5           HE       ARG   5   1.576   8.025  -0.539
   53   HH11  ARG   5          HH11      ARG   5   2.087   6.538   2.577
   54   HH12  ARG   5          HH12      ARG   5   1.666   7.964   3.466
   55   HH21  ARG   5          HH21      ARG   5   1.022   9.901   0.628
   56   HH22  ARG   5          HH22      ARG   5   1.061   9.873   2.360
   57    H    HIS   6           HN       HIS   6   0.341   6.466  -2.421
   58    HA   HIS   6           HA       HIS   6   1.849   5.855  -4.873
   59    HB2  HIS   6           HB2      HIS   6   1.047   8.088  -5.670
   60    HB3  HIS   6           HB1      HIS   6  -0.251   6.922  -5.380
   61    HD1  HIS   6           HD1      HIS   6  -2.009   8.751  -4.992
   62    HD2  HIS   6           HD2      HIS   6   1.218   8.956  -2.383
   63    HE1  HIS   6           HE1      HIS   6  -2.699  10.370  -3.196
   64    HE2  HIS   6           HE2      HIS   6  -0.765  10.411  -1.582
  Start of MODEL    9
    1    H1   HIS   1           HT1      HIS   1  -1.240  -9.581   4.044
    2    H2   HIS   1           HT2      HIS   1  -1.153  -8.054   4.823
    3    H3   HIS   1           HT3      HIS   1   0.287  -8.893   4.410
    4    HA   HIS   1           HA       HIS   1   0.003  -8.547   2.173
    5    HB2  HIS   1           HB2      HIS   1  -2.749  -8.593   2.923
    6    HB3  HIS   1           HB1      HIS   1  -2.457  -7.098   2.041
    7    HD1  HIS   1           HD1      HIS   1  -1.236  -7.478  -0.378
    8    HD2  HIS   1           HD2      HIS   1  -3.120 -10.761   1.336
    9    HE1  HIS   1           HE1      HIS   1  -1.573  -9.116  -2.256
   10    HE2  HIS   1           HE2      HIS   1  -2.785 -11.062  -1.211
   11    H    ARG   2           HN       ARG   2   0.063  -6.457   0.974
   12    HA   ARG   2           HA       ARG   2   0.795  -4.293   2.818
   13    HB2  ARG   2           HB2      ARG   2   2.030  -3.369   0.839
   14    HB3  ARG   2           HB1      ARG   2   2.621  -4.923   1.410
   15    HG2  ARG   2           HG2      ARG   2   0.580  -5.054  -0.701
   16    HG3  ARG   2           HG1      ARG   2   2.124  -4.342  -1.174
   17    HD2  ARG   2           HD2      ARG   2   3.308  -6.308  -0.440
   18    HD3  ARG   2           HD1      ARG   2   1.825  -7.004   0.210
   19    HE   ARG   2           HE       ARG   2   1.614  -6.431  -2.578
   20   HH11  ARG   2          HH11      ARG   2   2.848  -8.746  -0.276
   21   HH12  ARG   2          HH12      ARG   2   2.786 -10.072  -1.388
   22   HH21  ARG   2          HH21      ARG   2   1.531  -8.174  -4.041
   23   HH22  ARG   2          HH22      ARG   2   2.039  -9.748  -3.526
   24    H    PHE   3           HN       PHE   3   0.575  -2.043   1.662
   25    HA   PHE   3           HA       PHE   3  -2.158  -1.889   0.591
   26    HB2  PHE   3           HB2      PHE   3  -1.171  -0.754   2.927
   27    HB3  PHE   3           HB1      PHE   3  -1.194   0.574   1.763
   28    HD1  PHE   3           HD1      PHE   3  -3.609  -2.200   1.648
   29    HD2  PHE   3           HD2      PHE   3  -2.898   1.813   2.877
   30    HE1  PHE   3           HE1      PHE   3  -6.018  -1.896   2.036
   31    HE2  PHE   3           HE2      PHE   3  -5.307   2.123   3.266
   32    HZ   PHE   3           HZ       PHE   3  -6.870   0.268   2.846
   33    H    LEU   4           HN       LEU   4  -2.556   0.222  -0.602
   34    HA   LEU   4           HA       LEU   4  -0.577   0.387  -2.693
   35    HB2  LEU   4           HB2      LEU   4  -3.130   1.958  -2.538
   36    HB3  LEU   4           HB1      LEU   4  -2.208   1.526  -3.967
   37    HG   LEU   4           HG       LEU   4  -2.783  -0.935  -3.155
   38   HD11  LEU   4          HD11      LEU   4  -4.576   0.814  -1.632
   39   HD12  LEU   4          HD12      LEU   4  -4.048  -0.838  -1.317
   40   HD13  LEU   4          HD13      LEU   4  -5.355  -0.534  -2.462
   41   HD21  LEU   4          HD21      LEU   4  -3.509  -0.559  -5.267
   42   HD22  LEU   4          HD22      LEU   4  -4.199   1.014  -4.867
   43   HD23  LEU   4          HD23      LEU   4  -5.076  -0.462  -4.463
   44    H    ARG   5           HN       ARG   5   0.674   2.128  -3.210
   45    HA   ARG   5           HA       ARG   5   0.705   4.320  -1.250
   46    HB2  ARG   5           HB2      ARG   5   2.751   2.685  -1.940
   47    HB3  ARG   5           HB1      ARG   5   2.992   3.997  -3.100
   48    HG2  ARG   5           HG2      ARG   5   2.520   4.832  -0.316
   49    HG3  ARG   5           HG1      ARG   5   4.026   3.961  -0.613
   50    HD2  ARG   5           HD2      ARG   5   4.934   5.691  -1.702
   51    HD3  ARG   5           HD1      ARG   5   3.465   5.987  -2.630
   52    HE   ARG   5           HE       ARG   5   2.910   7.629  -1.143
   53   HH11  ARG   5          HH11      ARG   5   5.332   5.584   0.316
   54   HH12  ARG   5          HH12      ARG   5   5.532   6.599   1.705
   55   HH21  ARG   5          HH21      ARG   5   3.171   8.965   0.682
   56   HH22  ARG   5          HH22      ARG   5   4.305   8.518   1.913
   57    H    HIS   6           HN       HIS   6   0.707   6.445  -1.906
   58    HA   HIS   6           HA       HIS   6   0.412   6.959  -4.786
   59    HB2  HIS   6           HB2      HIS   6  -1.408   8.539  -4.332
   60    HB3  HIS   6           HB1      HIS   6  -1.831   6.911  -3.781
   61    HD1  HIS   6           HD1      HIS   6  -3.538   8.752  -2.443
   62    HD2  HIS   6           HD2      HIS   6   0.359   8.239  -1.096
   63    HE1  HIS   6           HE1      HIS   6  -3.536   9.567  -0.064
   64    HE2  HIS   6           HE2      HIS   6  -1.189   9.162   0.758
  Start of MODEL   10
    1    H1   HIS   1           HT1      HIS   1   0.578  -8.375   4.184
    2    H2   HIS   1           HT2      HIS   1   0.058  -9.722   3.256
    3    H3   HIS   1           HT3      HIS   1  -1.096  -8.704   4.016
    4    HA   HIS   1           HA       HIS   1   0.614  -8.169   1.701
    5    HB2  HIS   1           HB2      HIS   1  -2.347  -8.010   2.302
    6    HB3  HIS   1           HB1      HIS   1  -1.622  -7.461   0.795
    7    HD1  HIS   1           HD1      HIS   1  -1.910  -9.131  -0.990
    8    HD2  HIS   1           HD2      HIS   1  -1.446 -10.929   2.727
    9    HE1  HIS   1           HE1      HIS   1  -2.032 -11.605  -1.421
   10    HE2  HIS   1           HE2      HIS   1  -1.835 -12.670   0.854
   11    H    ARG   2           HN       ARG   2   0.706  -6.016   0.916
   12    HA   ARG   2           HA       ARG   2   0.580  -4.020   3.056
   13    HB2  ARG   2           HB2      ARG   2   2.191  -4.336   0.575
   14    HB3  ARG   2           HB1      ARG   2   1.842  -2.698   1.110
   15    HG2  ARG   2           HG2      ARG   2   2.845  -4.563   3.167
   16    HG3  ARG   2           HG1      ARG   2   3.984  -4.085   1.907
   17    HD2  ARG   2           HD2      ARG   2   4.297  -2.129   2.908
   18    HD3  ARG   2           HD1      ARG   2   2.577  -1.768   2.776
   19    HE   ARG   2           HE       ARG   2   2.810  -3.447   4.938
   20   HH11  ARG   2          HH11      ARG   2   4.102  -0.336   4.027
   21   HH12  ARG   2          HH12      ARG   2   4.228   0.229   5.658
   22   HH21  ARG   2          HH21      ARG   2   2.975  -2.706   7.085
   23   HH22  ARG   2          HH22      ARG   2   3.589  -1.116   7.395
   24    H    PHE   3           HN       PHE   3   0.165  -1.703   2.110
   25    HA   PHE   3           HA       PHE   3  -2.406  -1.856   0.721
   26    HB2  PHE   3           HB2      PHE   3  -1.664  -0.511   3.016
   27    HB3  PHE   3           HB1      PHE   3  -1.673   0.747   1.777
   28    HD1  PHE   3           HD1      PHE   3  -3.906  -2.196   1.790
   29    HD2  PHE   3           HD2      PHE   3  -3.530   1.975   2.556
   30    HE1  PHE   3           HE1      PHE   3  -6.351  -2.014   1.983
   31    HE2  PHE   3           HE2      PHE   3  -5.975   2.163   2.749
   32    HZ   PHE   3           HZ       PHE   3  -7.389   0.167   2.463
   33    H    LEU   4           HN       LEU   4  -2.923   0.128  -0.641
   34    HA   LEU   4           HA       LEU   4  -0.774   0.409  -2.574
   35    HB2  LEU   4           HB2      LEU   4  -3.531   1.512  -2.926
   36    HB3  LEU   4           HB1      LEU   4  -2.388   0.996  -4.153
   37    HG   LEU   4           HG       LEU   4  -2.735  -1.363  -3.027
   38   HD11  LEU   4          HD11      LEU   4  -5.501  -0.901  -2.660
   39   HD12  LEU   4          HD12      LEU   4  -4.616   0.245  -1.652
   40   HD13  LEU   4          HD13      LEU   4  -4.312  -1.484  -1.495
   41   HD21  LEU   4          HD21      LEU   4  -3.261  -1.267  -5.261
   42   HD22  LEU   4          HD22      LEU   4  -4.376   0.083  -5.053
   43   HD23  LEU   4          HD23      LEU   4  -4.856  -1.542  -4.562
   44    H    ARG   5           HN       ARG   5   0.608   2.015  -2.134
   45    HA   ARG   5           HA       ARG   5  -0.474   4.579  -1.188
   46    HB2  ARG   5           HB2      ARG   5   1.555   3.122  -0.130
   47    HB3  ARG   5           HB1      ARG   5   2.456   4.176  -1.226
   48    HG2  ARG   5           HG2      ARG   5   0.442   5.512   0.457
   49    HG3  ARG   5           HG1      ARG   5   1.820   4.815   1.312
   50    HD2  ARG   5           HD2      ARG   5   3.226   6.376   0.540
   51    HD3  ARG   5           HD1      ARG   5   2.578   6.273  -1.097
   52    HE   ARG   5           HE       ARG   5   1.416   8.173  -0.654
   53   HH11  ARG   5          HH11      ARG   5   2.013   6.553   2.379
   54   HH12  ARG   5          HH12      ARG   5   1.265   7.791   3.331
   55   HH21  ARG   5          HH21      ARG   5   0.432   9.803   0.597
   56   HH22  ARG   5          HH22      ARG   5   0.367   9.636   2.319
   57    H    HIS   6           HN       HIS   6   0.309   6.544  -2.115
   58    HA   HIS   6           HA       HIS   6   1.098   6.223  -4.930
   59    HB2  HIS   6           HB2      HIS   6   0.154   8.540  -5.206
   60    HB3  HIS   6           HB1      HIS   6  -1.032   7.308  -4.750
   61    HD1  HIS   6           HD1      HIS   6   0.359  10.535  -3.709
   62    HD2  HIS   6           HD2      HIS   6  -1.823   7.459  -1.965
   63    HE1  HIS   6           HE1      HIS   6  -0.593  11.503  -1.592
   64    HE2  HIS   6           HE2      HIS   6  -1.980   9.649  -0.598
  Start of MODEL   11
    1    H1   HIS   1           HT1      HIS   1  -0.236 -10.012   2.467
    2    H2   HIS   1           HT2      HIS   1  -1.642  -9.083   2.791
    3    H3   HIS   1           HT3      HIS   1  -0.261  -8.932   3.798
    4    HA   HIS   1           HA       HIS   1   0.962  -8.202   1.772
    5    HB2  HIS   1           HB2      HIS   1  -1.879  -8.320   0.827
    6    HB3  HIS   1           HB1      HIS   1  -0.810  -7.081   0.178
    7    HD1  HIS   1           HD1      HIS   1  -0.950  -8.207  -2.166
    8    HD2  HIS   1           HD2      HIS   1   0.736 -10.586   0.794
    9    HE1  HIS   1           HE1      HIS   1   0.152 -10.112  -3.382
   10    HE2  HIS   1           HE2      HIS   1   1.093 -11.583  -1.566
   11    H    ARG   2           HN       ARG   2   0.735  -5.779   1.122
   12    HA   ARG   2           HA       ARG   2  -0.263  -4.322   3.481
   13    HB2  ARG   2           HB2      ARG   2   2.200  -4.010   1.817
   14    HB3  ARG   2           HB1      ARG   2   1.506  -2.585   2.579
   15    HG2  ARG   2           HG2      ARG   2   2.809  -3.148   4.305
   16    HG3  ARG   2           HG1      ARG   2   1.544  -4.325   4.660
   17    HD2  ARG   2           HD2      ARG   2   2.899  -5.828   2.999
   18    HD3  ARG   2           HD1      ARG   2   4.219  -4.729   3.399
   19    HE   ARG   2           HE       ARG   2   2.859  -5.797   5.697
   20   HH11  ARG   2          HH11      ARG   2   5.403  -6.334   3.369
   21   HH12  ARG   2          HH12      ARG   2   6.296  -7.397   4.403
   22   HH21  ARG   2          HH21      ARG   2   4.033  -7.195   7.059
   23   HH22  ARG   2          HH22      ARG   2   5.518  -7.886   6.498
   24    H    PHE   3           HN       PHE   3  -0.470  -1.851   2.863
   25    HA   PHE   3           HA       PHE   3  -2.497  -1.752   0.816
   26    HB2  PHE   3           HB2      PHE   3  -2.105  -0.417   3.199
   27    HB3  PHE   3           HB1      PHE   3  -1.729   0.798   1.975
   28    HD1  PHE   3           HD1      PHE   3  -4.218  -1.911   1.595
   29    HD2  PHE   3           HD2      PHE   3  -3.560   2.235   2.300
   30    HE1  PHE   3           HE1      PHE   3  -6.619  -1.479   1.279
   31    HE2  PHE   3           HE2      PHE   3  -5.960   2.673   1.984
   32    HZ   PHE   3           HZ       PHE   3  -7.493   0.815   1.473
   33    H    LEU   4           HN       LEU   4  -2.524   0.226  -0.651
   34    HA   LEU   4           HA       LEU   4   0.053   0.323  -2.016
   35    HB2  LEU   4           HB2      LEU   4  -2.463   1.405  -3.195
   36    HB3  LEU   4           HB1      LEU   4  -1.067   0.711  -4.001
   37    HG   LEU   4           HG       LEU   4  -1.835  -1.491  -2.804
   38   HD11  LEU   4          HD11      LEU   4  -4.048   0.354  -2.348
   39   HD12  LEU   4          HD12      LEU   4  -3.625  -1.149  -1.531
   40   HD13  LEU   4          HD13      LEU   4  -4.523  -1.194  -3.049
   41   HD21  LEU   4          HD21      LEU   4  -2.960  -2.140  -4.777
   42   HD22  LEU   4          HD22      LEU   4  -1.779  -0.930  -5.277
   43   HD23  LEU   4          HD23      LEU   4  -3.479  -0.489  -5.115
   44    H    ARG   5           HN       ARG   5   1.122   2.206  -2.455
   45    HA   ARG   5           HA       ARG   5  -0.030   4.665  -1.308
   46    HB2  ARG   5           HB2      ARG   5   2.153   3.430  -0.333
   47    HB3  ARG   5           HB1      ARG   5   2.917   4.440  -1.566
   48    HG2  ARG   5           HG2      ARG   5   0.964   5.794   0.177
   49    HG3  ARG   5           HG1      ARG   5   2.448   5.242   0.955
   50    HD2  ARG   5           HD2      ARG   5   3.667   6.839  -0.019
   51    HD3  ARG   5           HD1      ARG   5   2.948   6.533  -1.599
   52    HE   ARG   5           HE       ARG   5   1.495   8.268  -1.242
   53   HH11  ARG   5          HH11      ARG   5   3.021   7.422   1.781
   54   HH12  ARG   5          HH12      ARG   5   2.384   8.790   2.629
   55   HH21  ARG   5          HH21      ARG   5   0.656  10.068  -0.128
   56   HH22  ARG   5          HH22      ARG   5   1.040  10.293   1.546
   57    H    HIS   6           HN       HIS   6  -0.046   6.467  -2.540
   58    HA   HIS   6           HA       HIS   6   1.391   6.402  -5.105
   59    HB2  HIS   6           HB2      HIS   6  -0.560   7.441  -6.204
   60    HB3  HIS   6           HB1      HIS   6  -0.944   5.840  -5.554
   61    HD1  HIS   6           HD1      HIS   6  -3.423   7.099  -5.893
   62    HD2  HIS   6           HD2      HIS   6  -1.063   8.209  -2.657
   63    HE1  HIS   6           HE1      HIS   6  -4.992   8.191  -4.259
   64    HE2  HIS   6           HE2      HIS   6  -3.557   8.776  -2.273
  Start of MODEL   12
    1    H1   HIS   1           HT1      HIS   1   0.671  -8.336   4.428
    2    H2   HIS   1           HT2      HIS   1  -0.167  -9.681   3.769
    3    H3   HIS   1           HT3      HIS   1  -1.037  -8.421   4.544
    4    HA   HIS   1           HA       HIS   1   0.336  -8.414   1.959
    5    HB2  HIS   1           HB2      HIS   1  -2.437  -7.685   2.930
    6    HB3  HIS   1           HB1      HIS   1  -1.884  -7.509   1.268
    7    HD1  HIS   1           HD1      HIS   1  -2.633  -9.369  -0.159
    8    HD2  HIS   1           HD2      HIS   1  -2.008 -10.602   3.759
    9    HE1  HIS   1           HE1      HIS   1  -3.217 -11.815  -0.122
   10    HE2  HIS   1           HE2      HIS   1  -2.913 -12.519   2.278
   11    H    ARG   2           HN       ARG   2   0.124  -6.274   0.826
   12    HA   ARG   2           HA       ARG   2   0.775  -4.096   2.699
   13    HB2  ARG   2           HB2      ARG   2   2.525  -5.026   1.003
   14    HB3  ARG   2           HB1      ARG   2   1.613  -4.099  -0.181
   15    HG2  ARG   2           HG2      ARG   2   2.026  -2.058   1.048
   16    HG3  ARG   2           HG1      ARG   2   2.857  -2.962   2.315
   17    HD2  ARG   2           HD2      ARG   2   4.236  -3.781   0.144
   18    HD3  ARG   2           HD1      ARG   2   3.784  -2.155  -0.364
   19    HE   ARG   2           HE       ARG   2   4.891  -2.256   2.282
   20   HH11  ARG   2          HH11      ARG   2   5.651  -2.067  -1.118
   21   HH12  ARG   2          HH12      ARG   2   7.191  -1.318  -0.860
   22   HH21  ARG   2          HH21      ARG   2   6.916  -1.271   2.624
   23   HH22  ARG   2          HH22      ARG   2   7.910  -0.867   1.264
   24    H    PHE   3           HN       PHE   3   0.201  -1.915   2.005
   25    HA   PHE   3           HA       PHE   3  -2.397  -1.917   0.666
   26    HB2  PHE   3           HB2      PHE   3  -1.499  -0.686   2.994
   27    HB3  PHE   3           HB1      PHE   3  -1.601   0.618   1.808
   28    HD1  PHE   3           HD1      PHE   3  -3.818  -2.326   1.779
   29    HD2  PHE   3           HD2      PHE   3  -3.399   1.776   2.838
   30    HE1  PHE   3           HE1      PHE   3  -6.246  -2.176   2.146
   31    HE2  PHE   3           HE2      PHE   3  -5.826   1.932   3.205
   32    HZ   PHE   3           HZ       PHE   3  -7.253  -0.045   2.859
   33    H    LEU   4           HN       LEU   4  -2.899   0.151  -0.568
   34    HA   LEU   4           HA       LEU   4  -0.809   0.472  -2.559
   35    HB2  LEU   4           HB2      LEU   4  -3.542   1.671  -2.757
   36    HB3  LEU   4           HB1      LEU   4  -2.457   1.186  -4.047
   37    HG   LEU   4           HG       LEU   4  -2.839  -1.217  -3.029
   38   HD11  LEU   4          HD11      LEU   4  -4.368  -1.370  -1.453
   39   HD12  LEU   4          HD12      LEU   4  -5.576  -0.692  -2.546
   40   HD13  LEU   4          HD13      LEU   4  -4.622   0.372  -1.511
   41   HD21  LEU   4          HD21      LEU   4  -5.103  -1.121  -4.474
   42   HD22  LEU   4          HD22      LEU   4  -3.492  -1.138  -5.192
   43   HD23  LEU   4          HD23      LEU   4  -4.351   0.389  -4.991
   44    H    ARG   5           HN       ARG   5   0.553   2.122  -2.437
   45    HA   ARG   5           HA       ARG   5  -0.414   4.658  -1.289
   46    HB2  ARG   5           HB2      ARG   5   1.441   3.160  -0.090
   47    HB3  ARG   5           HB1      ARG   5   2.494   4.015  -1.224
   48    HG2  ARG   5           HG2      ARG   5   0.599   5.702   0.270
   49    HG3  ARG   5           HG1      ARG   5   1.853   4.919   1.233
   50    HD2  ARG   5           HD2      ARG   5   3.507   6.159   0.326
   51    HD3  ARG   5           HD1      ARG   5   2.770   6.156  -1.276
   52    HE   ARG   5           HE       ARG   5   1.747   8.142  -0.774
   53   HH11  ARG   5          HH11      ARG   5   2.945   6.710   2.174
   54   HH12  ARG   5          HH12      ARG   5   2.609   8.109   3.138
   55   HH21  ARG   5          HH21      ARG   5   1.304   9.983   0.491
   56   HH22  ARG   5          HH22      ARG   5   1.677   9.967   2.183
   57    H    HIS   6           HN       HIS   6   0.308   6.580  -2.241
   58    HA   HIS   6           HA       HIS   6   1.752   6.307  -4.786
   59    HB2  HIS   6           HB2      HIS   6   0.211   7.985  -5.792
   60    HB3  HIS   6           HB1      HIS   6  -0.591   6.464  -5.374
   61    HD1  HIS   6           HD1      HIS   6  -0.877  10.048  -4.952
   62    HD2  HIS   6           HD2      HIS   6  -2.074   6.683  -2.828
   63    HE1  HIS   6           HE1      HIS   6  -2.671  10.847  -3.382
   64    HE2  HIS   6           HE2      HIS   6  -3.440   8.778  -2.168
  Start of MODEL   13
    1    H1   HIS   1           HT1      HIS   1   0.603  -8.906   3.233
    2    H2   HIS   1           HT2      HIS   1  -0.522 -10.033   2.593
    3    H3   HIS   1           HT3      HIS   1  -0.981  -8.996   3.881
    4    HA   HIS   1           HA       HIS   1  -0.224  -8.134   1.171
    5    HB2  HIS   1           HB2      HIS   1  -2.340  -9.418   1.273
    6    HB3  HIS   1           HB1      HIS   1  -2.934  -8.317   2.511
    7    HD1  HIS   1           HD1      HIS   1  -3.495  -8.915  -0.844
    8    HD2  HIS   1           HD2      HIS   1  -2.564  -5.455   1.260
    9    HE1  HIS   1           HE1      HIS   1  -4.258  -7.014  -2.304
   10    HE2  HIS   1           HE2      HIS   1  -3.763  -4.934  -0.971
   11    H    ARG   2           HN       ARG   2   0.507  -6.118   1.200
   12    HA   ARG   2           HA       ARG   2  -0.215  -4.377   3.454
   13    HB2  ARG   2           HB2      ARG   2   2.126  -4.416   1.566
   14    HB3  ARG   2           HB1      ARG   2   1.745  -2.987   2.516
   15    HG2  ARG   2           HG2      ARG   2   2.500  -3.893   4.427
   16    HG3  ARG   2           HG1      ARG   2   1.874  -5.497   4.037
   17    HD2  ARG   2           HD2      ARG   2   3.735  -5.951   2.609
   18    HD3  ARG   2           HD1      ARG   2   4.300  -4.285   2.725
   19    HE   ARG   2           HE       ARG   2   4.733  -6.401   4.622
   20   HH11  ARG   2          HH11      ARG   2   4.574  -2.943   4.178
   21   HH12  ARG   2          HH12      ARG   2   5.571  -2.595   5.550
   22   HH21  ARG   2          HH21      ARG   2   6.045  -5.945   6.427
   23   HH22  ARG   2          HH22      ARG   2   6.407  -4.299   6.827
   24    H    PHE   3           HN       PHE   3  -0.326  -1.996   2.872
   25    HA   PHE   3           HA       PHE   3  -2.275  -1.686   0.774
   26    HB2  PHE   3           HB2      PHE   3  -1.750  -0.401   3.203
   27    HB3  PHE   3           HB1      PHE   3  -1.410   0.799   1.952
   28    HD1  PHE   3           HD1      PHE   3  -3.952  -1.862   1.649
   29    HD2  PHE   3           HD2      PHE   3  -3.209   2.260   2.408
   30    HE1  PHE   3           HE1      PHE   3  -6.357  -1.394   1.439
   31    HE2  PHE   3           HE2      PHE   3  -5.614   2.735   2.198
   32    HZ   PHE   3           HZ       PHE   3  -7.191   0.907   1.713
   33    H    LEU   4           HN       LEU   4  -2.110   0.328  -0.636
   34    HA   LEU   4           HA       LEU   4   0.552   0.336  -1.857
   35    HB2  LEU   4           HB2      LEU   4  -1.802   1.392  -3.318
   36    HB3  LEU   4           HB1      LEU   4  -0.391   0.547  -3.928
   37    HG   LEU   4           HG       LEU   4  -1.409  -1.503  -2.669
   38   HD11  LEU   4          HD11      LEU   4  -4.069  -0.658  -3.293
   39   HD12  LEU   4          HD12      LEU   4  -3.339   0.446  -2.126
   40   HD13  LEU   4          HD13      LEU   4  -3.413  -1.280  -1.779
   41   HD21  LEU   4          HD21      LEU   4  -3.043  -1.682  -4.779
   42   HD22  LEU   4          HD22      LEU   4  -1.295  -1.878  -4.905
   43   HD23  LEU   4          HD23      LEU   4  -2.041  -0.333  -5.314
   44    H    ARG   5           HN       ARG   5   1.444   2.303  -2.643
   45    HA   ARG   5           HA       ARG   5   0.378   4.689  -1.281
   46    HB2  ARG   5           HB2      ARG   5   2.697   3.691  -0.648
   47    HB3  ARG   5           HB1      ARG   5   3.237   4.423  -2.163
   48    HG2  ARG   5           HG2      ARG   5   1.701   6.198  -0.393
   49    HG3  ARG   5           HG1      ARG   5   3.262   5.666   0.236
   50    HD2  ARG   5           HD2      ARG   5   3.003   6.727  -2.554
   51    HD3  ARG   5           HD1      ARG   5   3.156   7.823  -1.181
   52    HE   ARG   5           HE       ARG   5   5.231   6.298  -2.381
   53   HH11  ARG   5          HH11      ARG   5   4.117   7.522   0.692
   54   HH12  ARG   5          HH12      ARG   5   5.701   7.564   1.390
   55   HH21  ARG   5          HH21      ARG   5   7.315   6.352  -1.464
   56   HH22  ARG   5          HH22      ARG   5   7.517   6.900   0.167
   57    H    HIS   6           HN       HIS   6   0.023   6.517  -2.431
   58    HA   HIS   6           HA       HIS   6   1.076   6.810  -5.115
   59    HB2  HIS   6           HB2      HIS   6  -1.151   7.139  -6.134
   60    HB3  HIS   6           HB1      HIS   6  -0.934   5.491  -5.529
   61    HD1  HIS   6           HD1      HIS   6  -3.635   5.521  -5.606
   62    HD2  HIS   6           HD2      HIS   6  -1.838   7.899  -2.711
   63    HE1  HIS   6           HE1      HIS   6  -5.446   6.034  -3.939
   64    HE2  HIS   6           HE2      HIS   6  -4.314   7.402  -2.152
  Start of MODEL   14
    1    H1   HIS   1           HT1      HIS   1   1.192  -8.625   3.782
    2    H2   HIS   1           HT2      HIS   1  -0.078  -9.678   3.309
    3    H3   HIS   1           HT3      HIS   1  -0.410  -8.327   4.314
    4    HA   HIS   1           HA       HIS   1   0.639  -8.153   1.572
    5    HB2  HIS   1           HB2      HIS   1  -1.689  -7.486   1.000
    6    HB3  HIS   1           HB1      HIS   1  -1.571  -9.157   1.544
    7    HD1  HIS   1           HD1      HIS   1  -2.601  -5.753   2.856
    8    HD2  HIS   1           HD2      HIS   1  -3.206  -9.789   3.634
    9    HE1  HIS   1           HE1      HIS   1  -4.378  -5.836   4.633
   10    HE2  HIS   1           HE2      HIS   1  -4.790  -8.291   5.024
   11    H    ARG   2           HN       ARG   2   0.529  -5.998   0.730
   12    HA   ARG   2           HA       ARG   2   0.739  -3.965   2.841
   13    HB2  ARG   2           HB2      ARG   2   2.445  -4.606   0.725
   14    HB3  ARG   2           HB1      ARG   2   1.656  -3.118   0.219
   15    HG2  ARG   2           HG2      ARG   2   2.281  -2.317   2.628
   16    HG3  ARG   2           HG1      ARG   2   3.475  -3.612   2.525
   17    HD2  ARG   2           HD2      ARG   2   4.740  -2.490   1.048
   18    HD3  ARG   2           HD1      ARG   2   3.341  -1.908   0.147
   19    HE   ARG   2           HE       ARG   2   3.264  -0.434   2.408
   20   HH11  ARG   2          HH11      ARG   2   5.785  -1.088   0.085
   21   HH12  ARG   2          HH12      ARG   2   6.570   0.438   0.321
   22   HH21  ARG   2          HH21      ARG   2   4.295   1.573   2.719
   23   HH22  ARG   2          HH22      ARG   2   5.725   1.948   1.817
   24    H    PHE   3           HN       PHE   3   0.156  -1.693   2.047
   25    HA   PHE   3           HA       PHE   3  -2.503  -1.849   0.843
   26    HB2  PHE   3           HB2      PHE   3  -1.583  -0.536   3.098
   27    HB3  PHE   3           HB1      PHE   3  -1.729   0.743   1.889
   28    HD1  PHE   3           HD1      PHE   3  -3.892  -2.247   2.036
   29    HD2  PHE   3           HD2      PHE   3  -3.533   1.914   2.862
   30    HE1  PHE   3           HE1      PHE   3  -6.313  -2.124   2.450
   31    HE2  PHE   3           HE2      PHE   3  -5.954   2.043   3.276
   32    HZ   PHE   3           HZ       PHE   3  -7.347   0.023   3.071
   33    H    LEU   4           HN       LEU   4  -3.155   0.156  -0.426
   34    HA   LEU   4           HA       LEU   4  -1.161   0.523  -2.510
   35    HB2  LEU   4           HB2      LEU   4  -3.963   1.554  -2.659
   36    HB3  LEU   4           HB1      LEU   4  -2.896   1.068  -3.964
   37    HG   LEU   4           HG       LEU   4  -3.115  -1.304  -2.838
   38   HD11  LEU   4          HD11      LEU   4  -4.913   0.250  -1.306
   39   HD12  LEU   4          HD12      LEU   4  -4.574  -1.475  -1.199
   40   HD13  LEU   4          HD13      LEU   4  -5.856  -0.894  -2.261
   41   HD21  LEU   4          HD21      LEU   4  -4.654  -1.869  -4.483
   42   HD22  LEU   4          HD22      LEU   4  -3.923  -0.396  -5.122
   43   HD23  LEU   4          HD23      LEU   4  -5.509  -0.332  -4.353
   44    H    ARG   5           HN       ARG   5   0.171   2.196  -2.260
   45    HA   ARG   5           HA       ARG   5  -0.945   4.845  -1.883
   46    HB2  ARG   5           HB2      ARG   5  -0.301   3.713   0.403
   47    HB3  ARG   5           HB1      ARG   5   1.344   4.134  -0.090
   48    HG2  ARG   5           HG2      ARG   5  -0.631   6.302  -0.312
   49    HG3  ARG   5           HG1      ARG   5  -0.288   5.750   1.328
   50    HD2  ARG   5           HD2      ARG   5   1.942   6.341  -0.580
   51    HD3  ARG   5           HD1      ARG   5   1.149   7.646   0.301
   52    HE   ARG   5           HE       ARG   5   2.964   5.687   1.363
   53   HH11  ARG   5          HH11      ARG   5   0.382   7.906   2.127
   54   HH12  ARG   5          HH12      ARG   5   0.831   8.050   3.793
   55   HH21  ARG   5          HH21      ARG   5   3.556   5.875   3.554
   56   HH22  ARG   5          HH22      ARG   5   2.633   6.898   4.604
   57    H    HIS   6           HN       HIS   6   0.199   6.385  -2.935
   58    HA   HIS   6           HA       HIS   6   2.974   5.991  -3.627
   59    HB2  HIS   6           HB2      HIS   6   2.642   6.141  -6.051
   60    HB3  HIS   6           HB1      HIS   6   1.844   4.705  -5.392
   61    HD1  HIS   6           HD1      HIS   6   1.228   7.688  -7.402
   62    HD2  HIS   6           HD2      HIS   6  -1.046   5.036  -5.153
   63    HE1  HIS   6           HE1      HIS   6  -1.148   8.043  -8.144
   64    HE2  HIS   6           HE2      HIS   6  -2.495   6.368  -6.830
  Start of MODEL   15
    1    H1   HIS   1           HT1      HIS   1   0.846  -9.815   2.303
    2    H2   HIS   1           HT2      HIS   1   1.747  -8.600   3.115
    3    H3   HIS   1           HT3      HIS   1   1.559  -8.538   1.410
    4    HA   HIS   1           HA       HIS   1  -0.655  -8.003   1.542
    5    HB2  HIS   1           HB2      HIS   1  -0.353  -8.961   4.379
    6    HB3  HIS   1           HB1      HIS   1  -1.707  -7.937   3.911
    7    HD1  HIS   1           HD1      HIS   1  -3.240 -10.006   4.538
    8    HD2  HIS   1           HD2      HIS   1  -0.732 -10.565   1.273
    9    HE1  HIS   1           HE1      HIS   1  -4.130 -12.034   3.347
   10    HE2  HIS   1           HE2      HIS   1  -2.545 -12.403   1.423
   11    H    ARG   2           HN       ARG   2  -0.597  -5.892   1.165
   12    HA   ARG   2           HA       ARG   2   0.057  -4.052   3.312
   13    HB2  ARG   2           HB2      ARG   2   2.118  -4.721   1.719
   14    HB3  ARG   2           HB1      ARG   2   1.421  -3.428   0.753
   15    HG2  ARG   2           HG2      ARG   2   2.602  -2.022   1.998
   16    HG3  ARG   2           HG1      ARG   2   1.477  -2.379   3.310
   17    HD2  ARG   2           HD2      ARG   2   2.914  -4.102   4.154
   18    HD3  ARG   2           HD1      ARG   2   3.976  -3.969   2.753
   19    HE   ARG   2           HE       ARG   2   5.012  -2.202   3.762
   20   HH11  ARG   2          HH11      ARG   2   1.926  -2.711   5.311
   21   HH12  ARG   2          HH12      ARG   2   2.219  -1.545   6.558
   22   HH21  ARG   2          HH21      ARG   2   5.399  -0.670   5.402
   23   HH22  ARG   2          HH22      ARG   2   4.190  -0.386   6.609
   24    H    PHE   3           HN       PHE   3  -0.179  -1.704   2.420
   25    HA   PHE   3           HA       PHE   3  -2.715  -1.639   0.984
   26    HB2  PHE   3           HB2      PHE   3  -1.787  -0.272   3.209
   27    HB3  PHE   3           HB1      PHE   3  -1.720   0.921   1.909
   28    HD1  PHE   3           HD1      PHE   3  -4.199  -1.811   2.155
   29    HD2  PHE   3           HD2      PHE   3  -3.442   2.350   2.639
   30    HE1  PHE   3           HE1      PHE   3  -6.612  -1.404   2.399
   31    HE2  PHE   3           HE2      PHE   3  -5.855   2.763   2.882
   32    HZ   PHE   3           HZ       PHE   3  -7.443   0.885   2.762
   33    H    LEU   4           HN       LEU   4  -3.034   0.329  -0.463
   34    HA   LEU   4           HA       LEU   4  -0.792   0.400  -2.333
   35    HB2  LEU   4           HB2      LEU   4  -3.483   1.466  -3.026
   36    HB3  LEU   4           HB1      LEU   4  -2.283   0.714  -4.060
   37    HG   LEU   4           HG       LEU   4  -2.836  -1.431  -2.663
   38   HD11  LEU   4          HD11      LEU   4  -4.494  -1.293  -1.220
   39   HD12  LEU   4          HD12      LEU   4  -5.588  -0.744  -2.490
   40   HD13  LEU   4          HD13      LEU   4  -4.645   0.428  -1.567
   41   HD21  LEU   4          HD21      LEU   4  -4.950  -1.650  -4.252
   42   HD22  LEU   4          HD22      LEU   4  -3.302  -1.675  -4.882
   43   HD23  LEU   4          HD23      LEU   4  -4.254  -0.192  -4.959
   44    H    ARG   5           HN       ARG   5   0.504   2.102  -2.150
   45    HA   ARG   5           HA       ARG   5  -0.718   4.741  -1.691
   46    HB2  ARG   5           HB2      ARG   5   0.736   3.549   0.210
   47    HB3  ARG   5           HB1      ARG   5   2.056   4.262  -0.726
   48    HG2  ARG   5           HG2      ARG   5  -0.192   6.063  -0.110
   49    HG3  ARG   5           HG1      ARG   5   0.765   5.523   1.270
   50    HD2  ARG   5           HD2      ARG   5   2.553   6.737   0.658
   51    HD3  ARG   5           HD1      ARG   5   2.351   6.348  -1.050
   52    HE   ARG   5           HE       ARG   5   1.176   8.296  -1.325
   53   HH11  ARG   5          HH11      ARG   5   1.462   7.612   2.086
   54   HH12  ARG   5          HH12      ARG   5   0.826   9.147   2.574
   55   HH21  ARG   5          HH21      ARG   5   0.340  10.315  -0.684
   56   HH22  ARG   5          HH22      ARG   5   0.189  10.682   1.002
   57    H    HIS   6           HN       HIS   6   0.409   6.537  -2.614
   58    HA   HIS   6           HA       HIS   6   2.538   5.959  -4.512
   59    HB2  HIS   6           HB2      HIS   6   1.319   7.103  -6.362
   60    HB3  HIS   6           HB1      HIS   6   0.574   5.574  -5.871
   61    HD1  HIS   6           HD1      HIS   6  -0.287   8.947  -6.655
   62    HD2  HIS   6           HD2      HIS   6  -1.666   6.133  -3.927
   63    HE1  HIS   6           HE1      HIS   6  -2.579   9.732  -5.980
   64    HE2  HIS   6           HE2      HIS   6  -3.358   8.059  -4.264
  Start of MODEL   16
    1    H1   HIS   1           HT1      HIS   1   1.528  -8.323   1.941
    2    H2   HIS   1           HT2      HIS   1   0.601  -9.751   2.159
    3    H3   HIS   1           HT3      HIS   1   1.333  -8.986   3.509
    4    HA   HIS   1           HA       HIS   1  -0.927  -8.074   1.877
    5    HB2  HIS   1           HB2      HIS   1  -0.471  -8.714   4.796
    6    HB3  HIS   1           HB1      HIS   1  -1.927  -7.925   4.197
    7    HD1  HIS   1           HD1      HIS   1  -1.290 -10.135   1.598
    8    HD2  HIS   1           HD2      HIS   1  -2.587 -10.687   5.507
    9    HE1  HIS   1           HE1      HIS   1  -2.430 -12.376   1.618
   10    HE2  HIS   1           HE2      HIS   1  -3.282 -12.650   3.973
   11    H    ARG   2           HN       ARG   2  -0.509  -6.049   1.196
   12    HA   ARG   2           HA       ARG   2   0.165  -4.061   3.239
   13    HB2  ARG   2           HB2      ARG   2   1.778  -4.778   0.898
   14    HB3  ARG   2           HB1      ARG   2   1.439  -3.057   1.018
   15    HG2  ARG   2           HG2      ARG   2   2.496  -4.600   3.357
   16    HG3  ARG   2           HG1      ARG   2   3.569  -3.953   2.113
   17    HD2  ARG   2           HD2      ARG   2   2.651  -1.707   2.521
   18    HD3  ARG   2           HD1      ARG   2   1.627  -2.370   3.794
   19    HE   ARG   2           HE       ARG   2   4.414  -1.739   3.974
   20   HH11  ARG   2          HH11      ARG   2   1.893  -3.798   5.231
   21   HH12  ARG   2          HH12      ARG   2   2.690  -4.060   6.746
   22   HH21  ARG   2          HH21      ARG   2   5.465  -2.084   5.966
   23   HH22  ARG   2          HH22      ARG   2   4.717  -3.087   7.163
   24    H    PHE   3           HN       PHE   3  -0.030  -1.768   2.131
   25    HA   PHE   3           HA       PHE   3  -2.607  -1.773   0.726
   26    HB2  PHE   3           HB2      PHE   3  -1.878  -0.490   3.068
   27    HB3  PHE   3           HB1      PHE   3  -1.796   0.778   1.842
   28    HD1  PHE   3           HD1      PHE   3  -4.154  -2.050   1.680
   29    HD2  PHE   3           HD2      PHE   3  -3.621   2.059   2.657
   30    HE1  PHE   3           HE1      PHE   3  -6.594  -1.766   1.804
   31    HE2  PHE   3           HE2      PHE   3  -6.060   2.349   2.780
   32    HZ   PHE   3           HZ       PHE   3  -7.550   0.435   2.354
   33    H    LEU   4           HN       LEU   4  -2.964   0.254  -0.621
   34    HA   LEU   4           HA       LEU   4  -0.815   0.367  -2.542
   35    HB2  LEU   4           HB2      LEU   4  -3.408   1.865  -2.715
   36    HB3  LEU   4           HB1      LEU   4  -2.356   1.357  -4.024
   37    HG   LEU   4           HG       LEU   4  -2.949  -1.055  -3.106
   38   HD11  LEU   4          HD11      LEU   4  -4.520  -1.120  -1.564
   39   HD12  LEU   4          HD12      LEU   4  -5.644  -0.343  -2.678
   40   HD13  LEU   4          HD13      LEU   4  -4.656   0.636  -1.592
   41   HD21  LEU   4          HD21      LEU   4  -3.561   0.329  -5.317
   42   HD22  LEU   4          HD22      LEU   4  -5.177   0.146  -4.634
   43   HD23  LEU   4          HD23      LEU   4  -4.199  -1.280  -4.981
   44    H    ARG   5           HN       ARG   5   0.614   1.965  -2.768
   45    HA   ARG   5           HA       ARG   5   0.202   4.411  -1.185
   46    HB2  ARG   5           HB2      ARG   5   2.250   2.735  -0.911
   47    HB3  ARG   5           HB1      ARG   5   2.889   3.686  -2.257
   48    HG2  ARG   5           HG2      ARG   5   1.789   5.245  -0.017
   49    HG3  ARG   5           HG1      ARG   5   3.237   4.303   0.345
   50    HD2  ARG   5           HD2      ARG   5   4.536   5.471  -1.157
   51    HD3  ARG   5           HD1      ARG   5   3.153   5.952  -2.139
   52    HE   ARG   5           HE       ARG   5   2.991   7.838  -0.873
   53   HH11  ARG   5          HH11      ARG   5   4.755   5.446   0.956
   54   HH12  ARG   5          HH12      ARG   5   5.109   6.525   2.263
   55   HH21  ARG   5          HH21      ARG   5   3.456   9.259   0.845
   56   HH22  ARG   5          HH22      ARG   5   4.372   8.690   2.201
   57    H    HIS   6           HN       HIS   6   0.947   6.429  -2.085
   58    HA   HIS   6           HA       HIS   6   1.312   6.489  -4.984
   59    HB2  HIS   6           HB2      HIS   6  -0.401   8.234  -5.257
   60    HB3  HIS   6           HB1      HIS   6  -1.103   6.723  -4.661
   61    HD1  HIS   6           HD1      HIS   6  -1.602  10.108  -4.201
   62    HD2  HIS   6           HD2      HIS   6  -0.959   6.995  -1.524
   63    HE1  HIS   6           HE1      HIS   6  -2.516  10.913  -2.001
   64    HE2  HIS   6           HE2      HIS   6  -2.192   8.981  -0.417
  Start of MODEL   17
    1    H1   HIS   1           HT1      HIS   1  -0.228  -9.006   0.959
    2    H2   HIS   1           HT2      HIS   1   0.625  -7.574   0.553
    3    H3   HIS   1           HT3      HIS   1  -0.996  -7.481   1.107
    4    HA   HIS   1           HA       HIS   1  -0.169  -8.580   3.184
    5    HB2  HIS   1           HB2      HIS   1   2.074  -8.966   1.805
    6    HB3  HIS   1           HB1      HIS   1   2.467  -7.380   2.460
    7    HD1  HIS   1           HD1      HIS   1   3.766 -10.252   3.200
    8    HD2  HIS   1           HD2      HIS   1   1.122  -8.003   5.483
    9    HE1  HIS   1           HE1      HIS   1   4.122 -11.002   5.573
   10    HE2  HIS   1           HE2      HIS   1   2.573  -9.566   6.946
   11    H    ARG   2           HN       ARG   2   0.503  -5.704   1.296
   12    HA   ARG   2           HA       ARG   2  -0.282  -4.074   3.613
   13    HB2  ARG   2           HB2      ARG   2   2.261  -4.104   2.935
   14    HB3  ARG   2           HB1      ARG   2   1.724  -3.017   1.662
   15    HG2  ARG   2           HG2      ARG   2   1.684  -1.304   3.063
   16    HG3  ARG   2           HG1      ARG   2   0.635  -2.180   4.179
   17    HD2  ARG   2           HD2      ARG   2   2.450  -3.083   5.354
   18    HD3  ARG   2           HD1      ARG   2   3.587  -2.704   4.061
   19    HE   ARG   2           HE       ARG   2   2.711  -0.269   4.831
   20   HH11  ARG   2          HH11      ARG   2   4.018  -2.986   6.588
   21   HH12  ARG   2          HH12      ARG   2   4.728  -2.004   7.825
   22   HH21  ARG   2          HH21      ARG   2   3.644   1.024   6.457
   23   HH22  ARG   2          HH22      ARG   2   4.515   0.272   7.751
   24    H    PHE   3           HN       PHE   3  -0.743  -1.729   2.812
   25    HA   PHE   3           HA       PHE   3  -2.720  -1.982   0.717
   26    HB2  PHE   3           HB2      PHE   3  -2.597  -0.528   3.069
   27    HB3  PHE   3           HB1      PHE   3  -2.371   0.683   1.804
   28    HD1  PHE   3           HD1      PHE   3  -4.402  -2.356   1.340
   29    HD2  PHE   3           HD2      PHE   3  -4.426   1.820   2.170
   30    HE1  PHE   3           HE1      PHE   3  -6.830  -2.296   0.956
   31    HE2  PHE   3           HE2      PHE   3  -6.854   1.885   1.785
   32    HZ   PHE   3           HZ       PHE   3  -8.060  -0.175   1.178
   33    H    LEU   4           HN       LEU   4  -2.959  -0.062  -0.802
   34    HA   LEU   4           HA       LEU   4  -0.491   0.151  -2.273
   35    HB2  LEU   4           HB2      LEU   4  -3.102   1.434  -3.009
   36    HB3  LEU   4           HB1      LEU   4  -1.780   0.979  -4.069
   37    HG   LEU   4           HG       LEU   4  -2.359  -1.447  -3.167
   38   HD11  LEU   4          HD11      LEU   4  -4.447   0.140  -2.093
   39   HD12  LEU   4          HD12      LEU   4  -4.208  -1.602  -1.979
   40   HD13  LEU   4          HD13      LEU   4  -5.133  -0.926  -3.320
   41   HD21  LEU   4          HD21      LEU   4  -3.172  -1.834  -5.242
   42   HD22  LEU   4          HD22      LEU   4  -2.622  -0.182  -5.520
   43   HD23  LEU   4          HD23      LEU   4  -4.319  -0.497  -5.162
   44    H    ARG   5           HN       ARG   5   0.650   2.006  -2.727
   45    HA   ARG   5           HA       ARG   5  -0.160   4.427  -1.255
   46    HB2  ARG   5           HB2      ARG   5   1.863   3.031  -0.380
   47    HB3  ARG   5           HB1      ARG   5   2.723   3.752  -1.746
   48    HG2  ARG   5           HG2      ARG   5   1.221   5.645  -0.072
   49    HG3  ARG   5           HG1      ARG   5   2.577   4.841   0.722
   50    HD2  ARG   5           HD2      ARG   5   4.117   5.651  -0.877
   51    HD3  ARG   5           HD1      ARG   5   2.829   6.162  -1.967
   52    HE   ARG   5           HE       ARG   5   2.627   8.106  -0.772
   53   HH11  ARG   5          HH11      ARG   5   4.526   5.830   1.071
   54   HH12  ARG   5          HH12      ARG   5   4.981   6.991   2.272
   55   HH21  ARG   5          HH21      ARG   5   3.225   9.634   0.807
   56   HH22  ARG   5          HH22      ARG   5   4.242   9.151   2.123
   57    H    HIS   6           HN       HIS   6   0.551   6.445  -2.156
   58    HA   HIS   6           HA       HIS   6   1.004   6.288  -5.064
   59    HB2  HIS   6           HB2      HIS   6  -0.087   8.571  -5.118
   60    HB3  HIS   6           HB1      HIS   6  -1.155   7.230  -4.679
   61    HD1  HIS   6           HD1      HIS   6   0.318  10.377  -3.371
   62    HD2  HIS   6           HD2      HIS   6  -1.984   7.216  -1.967
   63    HE1  HIS   6           HE1      HIS   6  -0.602  11.145  -1.160
   64    HE2  HIS   6           HE2      HIS   6  -2.062   9.250  -0.371
  Start of MODEL   18
    1    H1   HIS   1           HT1      HIS   1   1.106  -9.133   2.954
    2    H2   HIS   1           HT2      HIS   1   0.411  -8.572   1.489
    3    H3   HIS   1           HT3      HIS   1  -0.224  -9.965   2.263
    4    HA   HIS   1           HA       HIS   1  -1.652  -8.152   2.652
    5    HB2  HIS   1           HB2      HIS   1   0.046  -8.914   5.039
    6    HB3  HIS   1           HB1      HIS   1  -1.540  -8.158   5.145
    7    HD1  HIS   1           HD1      HIS   1  -2.989  -9.868   2.992
    8    HD2  HIS   1           HD2      HIS   1  -0.568 -11.397   6.002
    9    HE1  HIS   1           HE1      HIS   1  -3.727 -12.252   3.302
   10    HE2  HIS   1           HE2      HIS   1  -2.306 -13.131   5.188
   11    H    ARG   2           HN       ARG   2  -0.776  -6.318   1.460
   12    HA   ARG   2           HA       ARG   2   0.179  -4.255   3.292
   13    HB2  ARG   2           HB2      ARG   2   1.549  -5.026   0.717
   14    HB3  ARG   2           HB1      ARG   2   1.786  -3.464   1.488
   15    HG2  ARG   2           HG2      ARG   2   2.963  -4.352   3.244
   16    HG3  ARG   2           HG1      ARG   2   2.210  -5.940   3.086
   17    HD2  ARG   2           HD2      ARG   2   3.455  -5.926   0.766
   18    HD3  ARG   2           HD1      ARG   2   4.490  -4.754   1.580
   19    HE   ARG   2           HE       ARG   2   5.357  -6.450   2.854
   20   HH11  ARG   2          HH11      ARG   2   2.459  -7.582   1.274
   21   HH12  ARG   2          HH12      ARG   2   2.696  -9.232   1.746
   22   HH21  ARG   2          HH21      ARG   2   5.671  -8.619   3.476
   23   HH22  ARG   2          HH22      ARG   2   4.519  -9.820   2.996
   24    H    PHE   3           HN       PHE   3   0.033  -2.057   2.286
   25    HA   PHE   3           HA       PHE   3  -2.327  -1.942   0.544
   26    HB2  PHE   3           HB2      PHE   3  -1.871  -0.745   3.004
   27    HB3  PHE   3           HB1      PHE   3  -1.614   0.552   1.833
   28    HD1  PHE   3           HD1      PHE   3  -3.988  -2.244   1.391
   29    HD2  PHE   3           HD2      PHE   3  -3.495   1.872   2.357
   30    HE1  PHE   3           HE1      PHE   3  -6.419  -1.915   1.214
   31    HE2  PHE   3           HE2      PHE   3  -5.925   2.207   2.181
   32    HZ   PHE   3           HZ       PHE   3  -7.391   0.313   1.610
   33    H    LEU   4           HN       LEU   4  -2.440   0.134  -0.777
   34    HA   LEU   4           HA       LEU   4   0.092   0.380  -2.207
   35    HB2  LEU   4           HB2      LEU   4  -2.466   1.510  -3.235
   36    HB3  LEU   4           HB1      LEU   4  -1.091   0.884  -4.125
   37    HG   LEU   4           HG       LEU   4  -1.815  -1.402  -3.061
   38   HD11  LEU   4          HD11      LEU   4  -3.701  -1.423  -1.926
   39   HD12  LEU   4          HD12      LEU   4  -4.571  -0.767  -3.313
   40   HD13  LEU   4          HD13      LEU   4  -3.841   0.321  -2.131
   41   HD21  LEU   4          HD21      LEU   4  -1.882  -0.523  -5.507
   42   HD22  LEU   4          HD22      LEU   4  -3.616  -0.379  -5.218
   43   HD23  LEU   4          HD23      LEU   4  -2.825  -1.948  -5.070
   44    H    ARG   5           HN       ARG   5   0.806   2.464  -2.976
   45    HA   ARG   5           HA       ARG   5  -0.210   4.738  -1.412
   46    HB2  ARG   5           HB2      ARG   5   2.116   3.528  -0.766
   47    HB3  ARG   5           HB1      ARG   5   2.700   4.683  -1.969
   48    HG2  ARG   5           HG2      ARG   5   0.881   5.886  -0.045
   49    HG3  ARG   5           HG1      ARG   5   2.305   5.171   0.712
   50    HD2  ARG   5           HD2      ARG   5   2.447   7.029  -1.650
   51    HD3  ARG   5           HD1      ARG   5   2.523   7.586   0.021
   52    HE   ARG   5           HE       ARG   5   4.614   6.347  -1.474
   53   HH11  ARG   5          HH11      ARG   5   3.317   6.738   1.742
   54   HH12  ARG   5          HH12      ARG   5   4.838   6.465   2.523
   55   HH21  ARG   5          HH21      ARG   5   6.615   5.987  -0.448
   56   HH22  ARG   5          HH22      ARG   5   6.711   6.039   1.280
   57    H    HIS   6           HN       HIS   6   0.576   6.859  -2.301
   58    HA   HIS   6           HA       HIS   6   1.237   6.823  -5.136
   59    HB2  HIS   6           HB2      HIS   6  -0.647   8.373  -5.671
   60    HB3  HIS   6           HB1      HIS   6  -1.175   6.746  -5.216
   61    HD1  HIS   6           HD1      HIS   6  -3.490   7.574  -4.460
   62    HD2  HIS   6           HD2      HIS   6  -0.330   9.328  -2.410
   63    HE1  HIS   6           HE1      HIS   6  -4.532   8.744  -2.494
   64    HE2  HIS   6           HE2      HIS   6  -2.610   9.871  -1.317
  Start of MODEL   19
    1    H1   HIS   1           HT1      HIS   1   1.694  -8.559   2.772
    2    H2   HIS   1           HT2      HIS   1   0.627  -8.645   1.430
    3    H3   HIS   1           HT3      HIS   1   0.506  -9.793   2.701
    4    HA   HIS   1           HA       HIS   1  -1.178  -7.982   2.657
    5    HB2  HIS   1           HB2      HIS   1   0.031  -9.422   4.669
    6    HB3  HIS   1           HB1      HIS   1   0.159  -7.769   5.262
    7    HD1  HIS   1           HD1      HIS   1  -1.570  -8.132   7.122
    8    HD2  HIS   1           HD2      HIS   1  -3.038  -8.876   3.306
    9    HE1  HIS   1           HE1      HIS   1  -4.064  -8.320   7.386
   10    HE2  HIS   1           HE2      HIS   1  -4.938  -8.685   5.051
   11    H    ARG   2           HN       ARG   2  -0.683  -6.140   1.421
   12    HA   ARG   2           HA       ARG   2   0.522  -3.977   2.981
   13    HB2  ARG   2           HB2      ARG   2   1.453  -4.992   0.345
   14    HB3  ARG   2           HB1      ARG   2   1.432  -3.249   0.574
   15    HG2  ARG   2           HG2      ARG   2   3.495  -3.571   1.380
   16    HG3  ARG   2           HG1      ARG   2   2.647  -4.036   2.857
   17    HD2  ARG   2           HD2      ARG   2   4.300  -5.707   2.341
   18    HD3  ARG   2           HD1      ARG   2   2.694  -6.390   2.091
   19    HE   ARG   2           HE       ARG   2   3.820  -5.296  -0.303
   20   HH11  ARG   2          HH11      ARG   2   3.764  -8.103   1.771
   21   HH12  ARG   2          HH12      ARG   2   4.213  -9.200   0.508
   22   HH21  ARG   2          HH21      ARG   2   4.410  -6.739  -1.966
   23   HH22  ARG   2          HH22      ARG   2   4.579  -8.426  -1.613
   24    H    PHE   3           HN       PHE   3   0.166  -1.820   1.731
   25    HA   PHE   3           HA       PHE   3  -2.562  -1.854   0.635
   26    HB2  PHE   3           HB2      PHE   3  -1.693  -0.610   2.964
   27    HB3  PHE   3           HB1      PHE   3  -1.780   0.689   1.771
   28    HD1  PHE   3           HD1      PHE   3  -4.002  -2.247   1.701
   29    HD2  PHE   3           HD2      PHE   3  -3.587   1.845   2.800
   30    HE1  PHE   3           HE1      PHE   3  -6.434  -2.094   2.038
   31    HE2  PHE   3           HE2      PHE   3  -6.018   2.004   3.137
   32    HZ   PHE   3           HZ       PHE   3  -7.445   0.033   2.757
   33    H    LEU   4           HN       LEU   4  -3.059   0.205  -0.614
   34    HA   LEU   4           HA       LEU   4  -1.000   0.478  -2.629
   35    HB2  LEU   4           HB2      LEU   4  -3.695   1.785  -2.703
   36    HB3  LEU   4           HB1      LEU   4  -2.659   1.343  -4.048
   37    HG   LEU   4           HG       LEU   4  -3.062  -1.099  -3.109
   38   HD11  LEU   4          HD11      LEU   4  -5.055   0.563  -1.755
   39   HD12  LEU   4          HD12      LEU   4  -4.411  -1.022  -1.335
   40   HD13  LEU   4          HD13      LEU   4  -5.692  -0.882  -2.540
   41   HD21  LEU   4          HD21      LEU   4  -3.719  -0.898  -5.271
   42   HD22  LEU   4          HD22      LEU   4  -4.593   0.606  -4.981
   43   HD23  LEU   4          HD23      LEU   4  -5.320  -0.936  -4.531
   44    H    ARG   5           HN       ARG   5   0.455   2.047  -2.525
   45    HA   ARG   5           HA       ARG   5  -0.342   4.626  -1.342
   46    HB2  ARG   5           HB2      ARG   5   1.657   2.877  -0.449
   47    HB3  ARG   5           HB1      ARG   5   2.519   4.180  -1.276
   48    HG2  ARG   5           HG2      ARG   5   0.388   5.063   0.541
   49    HG3  ARG   5           HG1      ARG   5   1.741   4.239   1.318
   50    HD2  ARG   5           HD2      ARG   5   2.960   6.086   1.159
   51    HD3  ARG   5           HD1      ARG   5   2.805   6.042  -0.597
   52    HE   ARG   5           HE       ARG   5   1.402   7.820  -0.424
   53   HH11  ARG   5          HH11      ARG   5   1.288   6.069   2.592
   54   HH12  ARG   5          HH12      ARG   5   0.204   7.189   3.345
   55   HH21  ARG   5          HH21      ARG   5  -0.024   9.295   0.565
   56   HH22  ARG   5          HH22      ARG   5  -0.542   9.020   2.195
   57    H    HIS   6           HN       HIS   6   0.740   6.511  -2.196
   58    HA   HIS   6           HA       HIS   6   2.258   6.283  -4.631
   59    HB2  HIS   6           HB2      HIS   6   0.680   7.488  -6.056
   60    HB3  HIS   6           HB1      HIS   6  -0.043   5.984  -5.467
   61    HD1  HIS   6           HD1      HIS   6  -1.443   8.809  -6.377
   62    HD2  HIS   6           HD2      HIS   6  -1.105   7.204  -2.559
   63    HE1  HIS   6           HE1      HIS   6  -3.300   9.855  -5.042
   64    HE2  HIS   6           HE2      HIS   6  -3.130   8.801  -2.760
  Start of MODEL   20
    1    H1   HIS   1           HT1      HIS   1  -2.168  -7.793   2.419
    2    H2   HIS   1           HT2      HIS   1  -1.544  -9.293   1.864
    3    H3   HIS   1           HT3      HIS   1  -1.173  -7.842   1.025
    4    HA   HIS   1           HA       HIS   1  -0.285  -8.685   3.695
    5    HB2  HIS   1           HB2      HIS   1   0.777  -8.747   1.000
    6    HB3  HIS   1           HB1      HIS   1   1.822  -7.807   2.060
    7    HD1  HIS   1           HD1      HIS   1   2.577  -9.130   4.320
    8    HD2  HIS   1           HD2      HIS   1   1.123 -11.434   1.183
    9    HE1  HIS   1           HE1      HIS   1   3.349 -11.475   4.795
   10    HE2  HIS   1           HE2      HIS   1   2.533 -12.835   2.837
   11    H    ARG   2           HN       ARG   2   0.151  -6.082   1.287
   12    HA   ARG   2           HA       ARG   2   0.074  -4.141   3.494
   13    HB2  ARG   2           HB2      ARG   2   1.844  -2.844   2.199
   14    HB3  ARG   2           HB1      ARG   2   2.385  -4.289   3.042
   15    HG2  ARG   2           HG2      ARG   2   1.964  -5.450   0.749
   16    HG3  ARG   2           HG1      ARG   2   2.079  -3.806   0.116
   17    HD2  ARG   2           HD2      ARG   2   4.283  -3.546   0.998
   18    HD3  ARG   2           HD1      ARG   2   4.163  -5.060   1.893
   19    HE   ARG   2           HE       ARG   2   3.810  -5.780  -0.714
   20   HH11  ARG   2          HH11      ARG   2   6.287  -4.059   1.041
   21   HH12  ARG   2          HH12      ARG   2   7.565  -4.578  -0.006
   22   HH21  ARG   2          HH21      ARG   2   5.490  -6.465  -2.092
   23   HH22  ARG   2          HH22      ARG   2   7.113  -5.944  -1.785
   24    H    PHE   3           HN       PHE   3  -0.164  -1.850   2.606
   25    HA   PHE   3           HA       PHE   3  -2.312  -1.901   0.642
   26    HB2  PHE   3           HB2      PHE   3  -1.977  -0.523   3.022
   27    HB3  PHE   3           HB1      PHE   3  -1.700   0.696   1.774
   28    HD1  PHE   3           HD1      PHE   3  -3.997  -2.162   1.367
   29    HD2  PHE   3           HD2      PHE   3  -3.633   1.996   2.207
   30    HE1  PHE   3           HE1      PHE   3  -6.424  -1.896   1.085
   31    HE2  PHE   3           HE2      PHE   3  -6.062   2.267   1.924
   32    HZ   PHE   3           HZ       PHE   3  -7.460   0.320   1.363
   33    H    LEU   4           HN       LEU   4  -2.434   0.074  -0.821
   34    HA   LEU   4           HA       LEU   4   0.043   0.162  -2.317
   35    HB2  LEU   4           HB2      LEU   4  -2.506   1.523  -3.109
   36    HB3  LEU   4           HB1      LEU   4  -1.209   0.945  -4.139
   37    HG   LEU   4           HG       LEU   4  -1.929  -1.403  -3.159
   38   HD11  LEU   4          HD11      LEU   4  -3.907   0.334  -2.115
   39   HD12  LEU   4          HD12      LEU   4  -3.767  -1.415  -1.948
   40   HD13  LEU   4          HD13      LEU   4  -4.670  -0.728  -3.299
   41   HD21  LEU   4          HD21      LEU   4  -2.774  -1.808  -5.215
   42   HD22  LEU   4          HD22      LEU   4  -2.158  -0.190  -5.550
   43   HD23  LEU   4          HD23      LEU   4  -3.862  -0.421  -5.160
   44    H    ARG   5           HN       ARG   5   1.061   2.094  -3.002
   45    HA   ARG   5           HA       ARG   5   0.490   4.415  -1.277
   46    HB2  ARG   5           HB2      ARG   5   2.701   3.089  -0.996
   47    HB3  ARG   5           HB1      ARG   5   3.181   3.880  -2.503
   48    HG2  ARG   5           HG2      ARG   5   2.092   5.661  -0.429
   49    HG3  ARG   5           HG1      ARG   5   3.630   4.888  -0.044
   50    HD2  ARG   5           HD2      ARG   5   4.687   5.820  -1.936
   51    HD3  ARG   5           HD1      ARG   5   3.148   6.291  -2.656
   52    HE   ARG   5           HE       ARG   5   3.162   8.194  -1.377
   53   HH11  ARG   5          HH11      ARG   5   5.578   5.986  -0.164
   54   HH12  ARG   5          HH12      ARG   5   6.268   7.143   0.924
   55   HH21  ARG   5          HH21      ARG   5   4.071   9.716   0.050
   56   HH22  ARG   5          HH22      ARG   5   5.414   9.261   1.045
   57    H    HIS   6           HN       HIS   6   0.387   6.427  -2.183
   58    HA   HIS   6           HA       HIS   6   1.162   6.879  -4.924
   59    HB2  HIS   6           HB2      HIS   6  -1.062   7.526  -5.714
   60    HB3  HIS   6           HB1      HIS   6  -1.046   5.830  -5.210
   61    HD1  HIS   6           HD1      HIS   6  -3.174   8.594  -5.046
   62    HD2  HIS   6           HD2      HIS   6  -1.904   5.822  -2.223
   63    HE1  HIS   6           HE1      HIS   6  -4.891   8.670  -3.210
   64    HE2  HIS   6           HE2      HIS   6  -4.150   6.918  -1.558