*HEADER    DE NOVO PROTEIN                         05-OCT-01   1K43              
*TITLE     10 STRUCTURE ENSEMBLE OF THE 14-RESIDUE PEPTIDE RG-KWTY-NG-           
*TITLE    2 ITYE-GR (MBH12)                                                      
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: MBH12;                                                     
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 OTHER_DETAILS: THE PEPTIDE WAS CHEMICALLY SYNTHESIZED                
*SOURCE   4 USING FMOC CHEMISTRY.                                                
*KEYWDS    BETA-HAIRPIN                                                          
*EXPDTA    NMR, 10 STRUCTURES                                                    
*AUTHOR    M.T.PASTOR, M.LOPEZ DE LA PAZ, E.LACROIX, L.SERRANO,                  
*AUTHOR   2 E.PEREZ-PAYA                                                         
*REVDAT   1   17-OCT-01 1K43    0                                                
#08_July_2001/Peptide 12

#strong: < or = 2.5 
#strong-medium < or = 3.0
#medium < or =  3.5
#medium-weak < or = 4.0 
#weak < or = 5.0
#very weak < or = 6.0
#+1.0 for methyl
#+2.2 for CG or CZ Tyr


#dan (i,i+1)
 3 LYS+ HA  4 TRP  HN 2.2
 4 TRP  HA  5 THR  HN 2.2
 5 THR  HA  6 TYR  HN 2.2
 6 TYR  HA   7 ASN  HN 2.2
 7 ASN  HA  8 GLY  HN 3.4
 8 GLY  HA1  9 ILE  HN 4.0
 8 GLY  HA2  9 ILE  HN 3.2
 9 ILE  HA 10 THR  HN 2.2
10 THR  HA 11 TYR  HN 2.2
11 TYR  HA 12 GLU- HN 2.2
#dnn (i,i+1)
 3 LYS+ HN  4 TRP  HN 4.3
 4 TRP  HN  5 THR  HN 4.3
 5 THR  HN  6 TYR  HN 4.3
 7 ASN  HN  8 GLY  HN 2.6
 8 GLY  HN  9 ILE  HN 2.4
 9 ILE  HN 10 THR  HN 4.3
10 THR  HN 11 TYR  HN 4.7
11 TYR  HN 12 GLU- HN 4.3
#daa (i,n)
 3 LYS+ HA 12 GLU- HA 2.3
 5 THR  HA 10 THR  HA 2.3
#dan (i,n)
 3 LYS+ HA 13 GLY  HN 3.2
 4 TRP  HN 12 GLU- HA  3.2
 5 THR  HA  9 ILE  HN 6.0
 5 THR  HA 10 THR  HN 6.0
 5 THR  HA 11 TYR  HN 3.2
#dnn (i,n)
 3 LYS+ HN 13 GLY  HN 6.0
 3 LYS+ HN 14 ARG+ HN 6.0
 4 TRP  HN 11 TYR  HN 3.3
 4 TRP  HN 13 GLY  HN 6.0
 5 THR  HN 11 TYR  HN 6.0
 6 TYR  HN  9 ILE  HN 3.3
#dscsc
 3 LYS+ QB 10 THR  QG2 6#5+1
 3 LYS+ QD 10 THR  QG2 5#4+1
 3 LYS+ QB 12 GLU- QG 5
 3 LYS+ QG 12 GLU- QG 3.5
 3 LYS+ QD 12 GLU- QG 5.0
 3 LYS+ QE 12 GLU- QG 5.0
 4 TRP  QB 11 TYR  HB2 4.0
 4 TRP  QB 11 TYR  HB3 5.0
 4 TRP  HE3 11 TYR  CZ 7.2#5+2.2
 4 TRP  HH2 11 TYR  CZ 5.7#3.5+2.2
#dscb
 3 LYS+ HA 12 GLU- QG 6.0
 3 LYS+ QB 12 GLU- HA 6.0
 3 LYS+ HG2 12 GLU- HA 6.0
 3 LYS+ HG3 12 GLU- HA 6.0
 4 TRP  HA 10 THR  QG2 7#6+1
 4 TRP  HN 11 TYR  CZ 8.2#6+2.2
 4 TRP  HE3 13 GLY  HN 6.0
 4 TRP  HZ3 13 GLY  HN 6.0
 4 TRP  HD1 13 GLY  HN 6.0
 5 THR  QG2  8 GLY  HN 6.0#5+1
 5 THR  QG2  8 GLY  HA1 5#4+1
 5 THR  HA 10 THR  QG2 6#5+1
 5 THR  QG2 10 THR  HN 7#6+1
 5 THR  QG2 10 THR  HA 5.0#4+1
 5 THR  QG2 11 TYR  HN 3.8#2.8+1
 6 TYR  CG  9 ILE  HN 5
 6 TYR  HN 11 TYR  CZ 6.2#4+2.2
 9 ILE  HB  6 TYR  HN 6.0
10 THR  QG2  4 TRP  HN 6.0#5+1

#peptide 12 input dihedral angle constraints
   1 ARG+  PHI    -180.0      0.0
   3 LYS+  PHI    -180.0    -20.0
   4 TRP   PHI    -180.0    -20.0
   5 THR   PHI    -180.0    -20.0
   6 TYR   PHI    -180.0    -20.0
   9 ILE   PHI    -145.0    -95.0#From JNH,Ha=8.6Hz
  10 THR   PHI    -160.0    -80.0#JNH,Ha>8Hz
  11 TYR   PHI    -150.0    -90.0#From JNH,Ha=8.3Hz
  12 GLU-  PHI    -180.0      0.0
  14 ARG+  PHI    -180.0      0.0


  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1    H    ARG   1           HN       ARG   1   1.884   0.000   0.829
    2    HA   ARG   1           HA       ARG   1   2.563   0.973  -1.276
    3   1HB   ARG   1          2HB       ARG   1   3.489  -1.259  -2.276
    4   2HB   ARG   1          3HB       ARG   1   3.969  -0.836  -0.645
    5   1HG   ARG   1          2HG       ARG   1   1.915  -2.236   0.139
    6   2HG   ARG   1          3HG       ARG   1   1.857  -2.854  -1.500
    7   1HD   ARG   1          2HD       ARG   1   4.020  -3.876  -1.320
    8   2HD   ARG   1          3HD       ARG   1   4.449  -2.929   0.091
    9    HE   ARG   1           HE       ARG   1   2.126  -4.434   0.755
   10   1HH1  ARG   1          2HH2      ARG   1   5.509  -4.993  -0.038
   11   2HH1  ARG   1          1HH2      ARG   1   5.615  -6.457   0.881
   12   1HH2  ARG   1          2HH1      ARG   1   2.265  -6.366   1.967
   13   2HH2  ARG   1          1HH1      ARG   1   3.757  -7.244   2.028
   14    H    GLY   2           HN       GLY   2   0.557   1.798  -2.334
   15   1HA   GLY   2          1HA       GLY   2  -0.799   1.906  -4.127
   16   2HA   GLY   2          2HA       GLY   2   0.029   0.514  -4.794
   17    H    LYS   3           HN       LYS   3  -0.624  -1.693  -4.019
   18    HA   LYS   3           HA       LYS   3  -3.117  -1.863  -2.600
   19   1HB   LYS   3          2HB       LYS   3  -3.800  -1.297  -4.946
   20   2HB   LYS   3          3HB       LYS   3  -3.030  -2.774  -5.489
   21   1HG   LYS   3          2HG       LYS   3  -4.515  -3.924  -3.614
   22   2HG   LYS   3          3HG       LYS   3  -5.468  -2.457  -3.716
   23   1HD   LYS   3          2HD       LYS   3  -4.839  -3.473  -6.394
   24   2HD   LYS   3          3HD       LYS   3  -5.621  -4.710  -5.430
   25   1HE   LYS   3          2HE       LYS   3  -7.171  -2.510  -4.802
   26   2HE   LYS   3          3HE       LYS   3  -6.716  -2.130  -6.451
   27   1HZ   LYS   3          1HZ       LYS   3  -8.078  -4.545  -5.502
   28   2HZ   LYS   3          2HZ       LYS   3  -8.639  -3.426  -6.551
   29   3HZ   LYS   3          3HZ       LYS   3  -7.436  -4.436  -7.000
   30    H    TRP   4           HN       TRP   4  -3.295  -3.825  -1.547
   31    HA   TRP   4           HA       TRP   4  -1.318  -5.859  -2.315
   32   1HB   TRP   4          2HB       TRP   4  -1.616  -6.167   0.403
   33   2HB   TRP   4          3HB       TRP   4  -0.238  -5.472  -0.427
   34    HD1  TRP   4           HD1      TRP   4  -0.942  -2.564  -1.002
   35    HE1  TRP   4           HE1      TRP   4  -1.597  -0.746   0.795
   36    HE3  TRP   4           HE3      TRP   4  -2.426  -5.867   2.568
   37    HZ2  TRP   4           HZ2      TRP   4  -2.639  -0.890   3.448
   38    HZ3  TRP   4           HZ3      TRP   4  -3.248  -4.946   4.733
   39    HH2  TRP   4           HH2      TRP   4  -3.368  -2.550   5.201
   40    H    THR   5           HN       THR   5  -2.201  -7.902  -2.523
   41    HA   THR   5           HA       THR   5  -4.807  -8.391  -1.285
   42    HB   THR   5           HB       THR   5  -4.489  -9.338  -4.102
   43    HG1  THR   5           HG1      THR   5  -3.922  -7.276  -4.692
   44   1HG2  THR   5          1HG2      THR   5  -6.787  -9.111  -4.120
   45   2HG2  THR   5          2HG2      THR   5  -6.617  -9.047  -2.349
   46   3HG2  THR   5          3HG2      THR   5  -6.725  -7.539  -3.288
   47    H    TYR   6           HN       TYR   6  -5.011 -10.382  -0.412
   48    HA   TYR   6           HA       TYR   6  -3.641 -12.632  -1.406
   49   1HB   TYR   6          2HB       TYR   6  -1.872 -12.772   0.230
   50   2HB   TYR   6          3HB       TYR   6  -1.861 -11.074  -0.202
   51    HD1  TYR   6           HD1      TYR   6  -2.871  -9.382   1.337
   52    HD2  TYR   6           HD2      TYR   6  -2.480 -13.497   2.444
   53    HE1  TYR   6           HE1      TYR   6  -3.208  -8.765   3.781
   54    HE2  TYR   6           HE2      TYR   6  -2.819 -12.865   4.883
   55    HH   TYR   6           HH       TYR   6  -2.324 -10.264   6.154
   56    H    ASN   7           HN       ASN   7  -4.516 -14.518  -0.545
   57    HA   ASN   7           HA       ASN   7  -5.681 -15.814   0.776
   58   1HB   ASN   7          2HB       ASN   7  -4.961 -13.787   2.608
   59   2HB   ASN   7          3HB       ASN   7  -6.705 -13.875   2.763
   60   1HD2  ASN   7          1HD2      ASN   7  -6.555 -14.720   4.827
   61   2HD2  ASN   7          2HD2      ASN   7  -6.109 -16.362   5.152
   62    H    GLY   8           HN       GLY   8  -6.642 -13.161  -0.950
   63   1HA   GLY   8          1HA       GLY   8  -8.663 -13.085  -2.123
   64   2HA   GLY   8          2HA       GLY   8  -9.475 -13.914  -0.810
   65    H    ILE   9           HN       ILE   9  -7.574 -11.831   0.868
   66    HA   ILE   9           HA       ILE   9  -9.730  -9.877   1.026
   67    HB   ILE   9           HB       ILE   9  -7.365 -10.044   2.865
   68   1HG1  ILE   9          2HG1      ILE   9  -9.869 -11.741   3.084
   69   2HG1  ILE   9          3HG1      ILE   9  -8.294 -12.338   2.602
   70   1HG2  ILE   9          1HG2      ILE   9  -9.804  -9.522   4.197
   71   2HG2  ILE   9          2HG2      ILE   9  -8.450  -8.408   3.892
   72   3HG2  ILE   9          3HG2      ILE   9  -9.792  -8.518   2.727
   73   1HD1  ILE   9          1HD1      ILE   9  -8.677 -10.830   5.215
   74   2HD1  ILE   9          2HD1      ILE   9  -8.933 -12.587   5.097
   75   3HD1  ILE   9          3HD1      ILE   9  -7.331 -11.895   4.744
   76    H    THR  10           HN       THR  10  -9.559  -8.219  -0.393
   77    HA   THR  10           HA       THR  10  -6.964  -7.384  -1.326
   78    HB   THR  10           HB       THR  10  -9.798  -6.325  -1.817
   79    HG1  THR  10           HG1      THR  10  -9.579  -8.469  -2.597
   80   1HG2  THR  10          1HG2      THR  10  -7.128  -5.487  -2.764
   81   2HG2  THR  10          2HG2      THR  10  -8.185  -6.002  -4.100
   82   3HG2  THR  10          3HG2      THR  10  -8.704  -4.696  -3.007
   83    H    TYR  11           HN       TYR  11  -5.810  -5.570  -0.819
   84    HA   TYR  11           HA       TYR  11  -7.009  -3.817   1.208
   85   1HB   TYR  11          2HB       TYR  11  -4.290  -5.243   1.049
   86   2HB   TYR  11          3HB       TYR  11  -4.518  -3.854   2.092
   87    HD1  TYR  11           HD1      TYR  11  -4.516  -7.341   2.007
   88    HD2  TYR  11           HD2      TYR  11  -6.701  -4.066   3.682
   89    HE1  TYR  11           HE1      TYR  11  -5.396  -8.859   3.847
   90    HE2  TYR  11           HE2      TYR  11  -7.574  -5.595   5.516
   91    HH   TYR  11           HH       TYR  11  -6.842  -7.673   6.624
   92    H    GLU  12           HN       GLU  12  -7.261  -1.929   0.081
   93    HA   GLU  12           HA       GLU  12  -5.107  -1.185  -1.710
   94   1HB   GLU  12          2HB       GLU  12  -7.797  -1.113  -2.105
   95   2HB   GLU  12          3HB       GLU  12  -7.570   0.503  -1.468
   96   1HG   GLU  12          2HG       GLU  12  -5.485   0.426  -3.233
   97   2HG   GLU  12          3HG       GLU  12  -6.576  -0.687  -4.034
   98    H    GLY  13           HN       GLY  13  -3.772  -0.856   0.370
   99   1HA   GLY  13          1HA       GLY  13  -4.253   0.987   2.321
  100   2HA   GLY  13          2HA       GLY  13  -2.672   0.636   1.653
  101    H    ARG  14           HN       ARG  14  -2.264   1.731  -0.634
  102    HA   ARG  14           HA       ARG  14  -3.550   4.325  -0.665
  103   1HB   ARG  14          2HB       ARG  14  -0.850   3.850   0.195
  104   2HB   ARG  14          3HB       ARG  14  -0.742   4.612  -1.380
  105   1HG   ARG  14          2HG       ARG  14  -1.834   6.575  -0.666
  106   2HG   ARG  14          3HG       ARG  14  -2.670   5.763   0.643
  107   1HD   ARG  14          2HD       ARG  14   0.098   5.440   1.218
  108   2HD   ARG  14          3HD       ARG  14  -0.065   7.097   0.671
  109    HE   ARG  14           HE       ARG  14  -1.234   5.929   3.108
  110   1HH1  ARG  14          2HH2      ARG  14  -1.308   8.613   0.834
  111   2HH1  ARG  14          1HH2      ARG  14  -2.067   9.702   1.946
  112   1HH2  ARG  14          2HH1      ARG  14  -2.236   7.365   4.576
  113   2HH2  ARG  14          1HH1      ARG  14  -2.598   8.987   4.089
  Start of MODEL    2
    1    H    ARG   1           HN       ARG   1   2.609   0.803  -6.723
    2    HA   ARG   1           HA       ARG   1   2.952  -0.984  -4.473
    3   1HB   ARG   1          2HB       ARG   1   4.128   0.864  -3.204
    4   2HB   ARG   1          3HB       ARG   1   5.065   0.241  -4.548
    5   1HG   ARG   1          2HG       ARG   1   3.292   2.462  -5.355
    6   2HG   ARG   1          3HG       ARG   1   4.414   2.934  -4.095
    7   1HD   ARG   1          2HD       ARG   1   6.205   2.864  -5.513
    8   2HD   ARG   1          3HD       ARG   1   5.737   1.304  -6.162
    9    HE   ARG   1           HE       ARG   1   3.944   3.342  -7.137
   10   1HH1  ARG   1          2HH2      ARG   1   7.219   2.122  -7.552
   11   2HH1  ARG   1          1HH2      ARG   1   7.352   2.669  -9.190
   12   1HH2  ARG   1          2HH1      ARG   1   4.119   4.064  -9.298
   13   2HH2  ARG   1          1HH1      ARG   1   5.577   3.781 -10.190
   14    H    GLY   2           HN       GLY   2   1.655  -0.358  -2.589
   15   1HA   GLY   2          1HA       GLY   2   0.206   1.138  -1.483
   16   2HA   GLY   2          2HA       GLY   2  -0.173   1.909  -3.010
   17    H    LYS   3           HN       LYS   3  -0.137  -1.557  -1.894
   18    HA   LYS   3           HA       LYS   3  -2.879  -1.861  -1.763
   19   1HB   LYS   3          2HB       LYS   3  -2.092  -1.535  -4.436
   20   2HB   LYS   3          3HB       LYS   3  -2.316  -3.263  -4.248
   21   1HG   LYS   3          2HG       LYS   3  -4.578  -2.853  -3.240
   22   2HG   LYS   3          3HG       LYS   3  -4.352  -1.128  -3.451
   23   1HD   LYS   3          2HD       LYS   3  -4.416  -1.283  -5.833
   24   2HD   LYS   3          3HD       LYS   3  -4.090  -3.004  -5.824
   25   1HE   LYS   3          2HE       LYS   3  -6.298  -3.536  -5.583
   26   2HE   LYS   3          3HE       LYS   3  -6.534  -2.352  -4.312
   27   1HZ   LYS   3          1HZ       LYS   3  -7.569  -1.140  -5.810
   28   2HZ   LYS   3          2HZ       LYS   3  -6.164  -0.920  -6.614
   29   3HZ   LYS   3          3HZ       LYS   3  -7.164  -2.142  -7.034
   30    H    TRP   4           HN       TRP   4  -3.325  -3.836  -0.821
   31    HA   TRP   4           HA       TRP   4  -1.162  -5.819  -0.927
   32   1HB   TRP   4          2HB       TRP   4  -2.260  -6.107   1.588
   33   2HB   TRP   4          3HB       TRP   4  -0.694  -5.426   1.193
   34    HD1  TRP   4           HD1      TRP   4  -1.195  -2.527   0.380
   35    HE1  TRP   4           HE1      TRP   4  -2.336  -0.680   1.882
   36    HE3  TRP   4           HE3      TRP   4  -3.648  -5.773   3.432
   37    HZ2  TRP   4           HZ2      TRP   4  -4.095  -0.781   4.127
   38    HZ3  TRP   4           HZ3      TRP   4  -5.055  -4.817   5.253
   39    HH2  TRP   4           HH2      TRP   4  -5.300  -2.413   5.625
   40    H    THR   5           HN       THR   5  -1.909  -7.894  -1.324
   41    HA   THR   5           HA       THR   5  -4.755  -8.419  -0.915
   42    HB   THR   5           HB       THR   5  -3.596  -9.369  -3.506
   43    HG1  THR   5           HG1      THR   5  -3.192  -7.290  -4.166
   44   1HG2  THR   5          1HG2      THR   5  -6.156  -9.136  -2.449
   45   2HG2  THR   5          2HG2      THR   5  -6.026  -7.651  -3.421
   46   3HG2  THR   5          3HG2      THR   5  -5.795  -9.240  -4.189
   47    H    TYR   6           HN       TYR   6  -5.084 -10.308   0.082
   48    HA   TYR   6           HA       TYR   6  -3.464 -12.576  -0.498
   49   1HB   TYR   6          2HB       TYR   6  -2.286 -12.649   1.616
   50   2HB   TYR   6          3HB       TYR   6  -2.153 -10.968   1.141
   51    HD1  TYR   6           HD1      TYR   6  -3.698 -13.322   3.493
   52    HD2  TYR   6           HD2      TYR   6  -3.428  -9.221   2.306
   53    HE1  TYR   6           HE1      TYR   6  -4.766 -12.609   5.688
   54    HE2  TYR   6           HE2      TYR   6  -4.497  -8.522   4.504
   55    HH   TYR   6           HH       TYR   6  -5.885  -9.413   6.192
   56    H    ASN   7           HN       ASN   7  -4.482 -14.487   0.151
   57    HA   ASN   7           HA       ASN   7  -5.963 -15.795   1.085
   58   1HB   ASN   7          2HB       ASN   7  -5.883 -13.724   2.991
   59   2HB   ASN   7          3HB       ASN   7  -7.587 -13.827   2.596
   60   1HD2  ASN   7          1HD2      ASN   7  -8.024 -14.594   4.672
   61   2HD2  ASN   7          2HD2      ASN   7  -7.721 -16.232   5.147
   62    H    GLY   8           HN       GLY   8  -6.422 -13.243  -0.956
   63   1HA   GLY   8          1HA       GLY   8  -7.991 -13.265  -2.685
   64   2HA   GLY   8          2HA       GLY   8  -9.140 -14.095  -1.656
   65    H    ILE   9           HN       ILE   9  -7.904 -11.896   0.448
   66    HA   ILE   9           HA       ILE   9 -10.069 -10.030  -0.123
   67    HB   ILE   9           HB       ILE   9  -8.351 -10.304   2.345
   68   1HG1  ILE   9          2HG1      ILE   9 -11.169 -11.326   2.136
   69   2HG1  ILE   9          3HG1      ILE   9  -9.843 -12.321   1.570
   70   1HG2  ILE   9          1HG2      ILE   9 -11.089  -9.097   2.303
   71   2HG2  ILE   9          2HG2      ILE   9  -9.714  -8.784   3.388
   72   3HG2  ILE   9          3HG2      ILE   9  -9.707  -8.132   1.732
   73   1HD1  ILE   9          1HD1      ILE   9 -10.669 -11.739   4.311
   74   2HD1  ILE   9          2HD1      ILE   9  -9.532 -12.974   3.718
   75   3HD1  ILE   9          3HD1      ILE   9  -8.955 -11.326   4.062
   76    H    THR  10           HN       THR  10  -9.548  -8.369  -1.443
   77    HA   THR  10           HA       THR  10  -6.817  -7.468  -1.612
   78    HB   THR  10           HB       THR  10  -9.417  -6.490  -2.907
   79    HG1  THR  10           HG1      THR  10  -8.542  -7.909  -4.615
   80   1HG2  THR  10          1HG2      THR  10  -6.775  -5.377  -2.960
   81   2HG2  THR  10          2HG2      THR  10  -6.988  -6.256  -4.494
   82   3HG2  THR  10          3HG2      THR  10  -8.135  -4.973  -4.035
   83    H    TYR  11           HN       TYR  11  -5.900  -5.618  -0.827
   84    HA   TYR  11           HA       TYR  11  -7.670  -3.873   0.734
   85   1HB   TYR  11          2HB       TYR  11  -5.021  -5.278   1.404
   86   2HB   TYR  11          3HB       TYR  11  -5.509  -3.844   2.286
   87    HD1  TYR  11           HD1      TYR  11  -5.744  -7.394   2.109
   88    HD2  TYR  11           HD2      TYR  11  -7.847  -3.915   3.445
   89    HE1  TYR  11           HE1      TYR  11  -7.127  -8.827   3.689
   90    HE2  TYR  11           HE2      TYR  11  -9.222  -5.361   5.021
   91    HH   TYR  11           HH       TYR  11  -8.563  -7.897   6.173
   92    H    GLU  12           HN       GLU  12  -7.579  -1.915  -0.253
   93    HA   GLU  12           HA       GLU  12  -5.029  -1.180  -1.438
   94   1HB   GLU  12          2HB       GLU  12  -7.172  -1.172  -2.829
   95   2HB   GLU  12          3HB       GLU  12  -7.736   0.161  -1.841
   96   1HG   GLU  12          2HG       GLU  12  -5.120   0.920  -2.593
   97   2HG   GLU  12          3HG       GLU  12  -5.778   0.170  -4.034
   98    H    GLY  13           HN       GLY  13  -4.308  -0.835   0.915
   99   1HA   GLY  13          1HA       GLY  13  -5.342   1.004   2.656
  100   2HA   GLY  13          2HA       GLY  13  -3.636   0.644   2.472
  101    H    ARG  14           HN       ARG  14  -2.527   1.758   0.487
  102    HA   ARG  14           HA       ARG  14  -3.265   4.521   0.684
  103   1HB   ARG  14          2HB       ARG  14  -0.823   3.046   0.326
  104   2HB   ARG  14          3HB       ARG  14  -1.017   4.044  -1.102
  105   1HG   ARG  14          2HG       ARG  14  -1.727   5.750   1.039
  106   2HG   ARG  14          3HG       ARG  14  -0.356   4.843   1.647
  107   1HD   ARG  14          2HD       ARG  14   0.743   5.403  -0.694
  108   2HD   ARG  14          3HD       ARG  14  -0.488   6.646  -0.792
  109    HE   ARG  14           HE       ARG  14   0.620   6.964   1.756
  110   1HH1  ARG  14          2HH2      ARG  14   1.856   6.982  -1.540
  111   2HH1  ARG  14          1HH2      ARG  14   3.152   8.075  -1.183
  112   1HH2  ARG  14          2HH1      ARG  14   2.331   8.405   2.226
  113   2HH2  ARG  14          1HH1      ARG  14   3.424   8.890   0.973
  Start of MODEL    3
    1    H    ARG   1           HN       ARG   1   1.311   4.405  -0.723
    2    HA   ARG   1           HA       ARG   1  -0.251   3.981  -2.732
    3   1HB   ARG   1          2HB       ARG   1   2.586   4.887  -2.563
    4   2HB   ARG   1          3HB       ARG   1   2.078   4.429  -4.176
    5   1HG   ARG   1          2HG       ARG   1  -0.088   5.945  -3.198
    6   2HG   ARG   1          3HG       ARG   1   1.320   6.785  -2.580
    7   1HD   ARG   1          2HD       ARG   1   2.001   7.465  -4.671
    8   2HD   ARG   1          3HD       ARG   1   1.586   5.935  -5.419
    9    HE   ARG   1           HE       ARG   1  -0.819   7.327  -4.642
   10   1HH1  ARG   1          2HH2      ARG   1   1.746   7.386  -7.052
   11   2HH1  ARG   1          1HH2      ARG   1   0.766   8.146  -8.262
   12   1HH2  ARG   1          2HH1      ARG   1  -2.111   8.329  -6.239
   13   2HH2  ARG   1          1HH1      ARG   1  -1.443   8.686  -7.796
   14    H    GLY   2           HN       GLY   2  -0.818   1.673  -2.840
   15   1HA   GLY   2          1HA       GLY   2   0.443   0.279  -4.928
   16   2HA   GLY   2          2HA       GLY   2   1.013  -0.372  -3.404
   17    H    LYS   3           HN       LYS   3  -0.055  -2.350  -3.337
   18    HA   LYS   3           HA       LYS   3  -2.714  -2.367  -2.495
   19   1HB   LYS   3          2HB       LYS   3  -2.612  -2.016  -5.232
   20   2HB   LYS   3          3HB       LYS   3  -2.777  -3.753  -5.088
   21   1HG   LYS   3          2HG       LYS   3  -4.701  -3.320  -3.432
   22   2HG   LYS   3          3HG       LYS   3  -4.609  -1.630  -3.887
   23   1HD   LYS   3          2HD       LYS   3  -4.913  -3.817  -5.982
   24   2HD   LYS   3          3HD       LYS   3  -6.306  -3.144  -5.161
   25   1HE   LYS   3          2HE       LYS   3  -5.992  -0.989  -6.099
   26   2HE   LYS   3          3HE       LYS   3  -4.293  -1.267  -6.429
   27   1HZ   LYS   3          1HZ       LYS   3  -5.930  -1.395  -8.338
   28   2HZ   LYS   3          2HZ       LYS   3  -4.803  -2.574  -8.239
   29   3HZ   LYS   3          3HZ       LYS   3  -6.339  -2.868  -7.765
   30    H    TRP   4           HN       TRP   4  -3.130  -4.303  -1.458
   31    HA   TRP   4           HA       TRP   4  -1.223  -6.470  -2.005
   32   1HB   TRP   4          2HB       TRP   4  -1.828  -6.686   0.686
   33   2HB   TRP   4          3HB       TRP   4  -0.311  -6.166  -0.019
   34    HD1  TRP   4           HD1      TRP   4  -0.659  -3.223  -0.745
   35    HE1  TRP   4           HE1      TRP   4  -1.285  -1.283   0.931
   36    HE3  TRP   4           HE3      TRP   4  -2.790  -6.227   2.760
   37    HZ2  TRP   4           HZ2      TRP   4  -2.573  -1.224   3.477
   38    HZ3  TRP   4           HZ3      TRP   4  -3.708  -5.149   4.811
   39    HH2  TRP   4           HH2      TRP   4  -3.624  -2.737   5.199
   40    H    THR   5           HN       THR   5  -2.207  -8.469  -2.234
   41    HA   THR   5           HA       THR   5  -4.949  -8.759  -1.262
   42    HB   THR   5           HB       THR   5  -4.412  -9.763  -4.030
   43    HG1  THR   5           HG1      THR   5  -4.846  -7.434  -4.704
   44   1HG2  THR   5          1HG2      THR   5  -6.686  -9.461  -4.254
   45   2HG2  THR   5          2HG2      THR   5  -6.682  -9.341  -2.477
   46   3HG2  THR   5          3HG2      THR   5  -6.633  -7.863  -3.470
   47    H    TYR   6           HN       TYR   6  -5.124 -10.562  -0.101
   48    HA   TYR   6           HA       TYR   6  -3.883 -12.976  -1.020
   49   1HB   TYR   6          2HB       TYR   6  -2.336 -13.165   0.844
   50   2HB   TYR   6          3HB       TYR   6  -2.135 -11.513   0.295
   51    HD1  TYR   6           HD1      TYR   6  -2.968 -13.629   3.071
   52    HD2  TYR   6           HD2      TYR   6  -3.425  -9.663   1.533
   53    HE1  TYR   6           HE1      TYR   6  -3.513 -12.780   5.405
   54    HE2  TYR   6           HE2      TYR   6  -3.968  -8.826   3.872
   55    HH   TYR   6           HH       TYR   6  -3.386 -10.679   6.628
   56    H    ASN   7           HN       ASN   7  -4.880 -14.812  -0.143
   57    HA   ASN   7           HA       ASN   7  -6.245 -16.002   1.079
   58   1HB   ASN   7          2HB       ASN   7  -5.668 -13.899   2.887
   59   2HB   ASN   7          3HB       ASN   7  -7.419 -13.962   2.860
   60   1HD2  ASN   7          1HD2      ASN   7  -8.444 -15.459   3.982
   61   2HD2  ASN   7          2HD2      ASN   7  -7.732 -16.831   4.763
   62    H    GLY   8           HN       GLY   8  -6.905 -13.434  -0.879
   63   1HA   GLY   8          1HA       GLY   8  -8.778 -13.332  -2.265
   64   2HA   GLY   8          2HA       GLY   8  -9.762 -14.077  -1.020
   65    H    ILE   9           HN       ILE   9  -7.977 -11.971   0.766
   66    HA   ILE   9           HA       ILE   9 -10.073  -9.955   0.608
   67    HB   ILE   9           HB       ILE   9  -9.752 -10.882   2.766
   68   1HG1  ILE   9          2HG1      ILE   9  -8.867  -8.810   4.028
   69   2HG1  ILE   9          3HG1      ILE   9  -8.654  -8.089   2.446
   70   1HG2  ILE   9          1HG2      ILE   9  -7.630 -11.887   2.700
   71   2HG2  ILE   9          2HG2      ILE   9  -6.816 -10.353   2.307
   72   3HG2  ILE   9          3HG2      ILE   9  -7.499 -10.609   3.932
   73   1HD1  ILE   9          1HD1      ILE   9 -11.021  -8.339   1.922
   74   2HD1  ILE   9          2HD1      ILE   9 -11.287  -9.307   3.392
   75   3HD1  ILE   9          3HD1      ILE   9 -10.887  -7.578   3.525
   76    H    THR  10           HN       THR  10  -9.714  -8.323  -0.800
   77    HA   THR  10           HA       THR  10  -7.017  -7.630  -1.538
   78    HB   THR  10           HB       THR  10  -9.748  -6.453  -2.278
   79    HG1  THR  10           HG1      THR  10  -9.360  -8.747  -2.809
   80   1HG2  THR  10          1HG2      THR  10  -7.693  -6.389  -4.336
   81   2HG2  THR  10          2HG2      THR  10  -8.616  -5.027  -3.658
   82   3HG2  THR  10          3HG2      THR  10  -7.096  -5.544  -2.888
   83    H    TYR  11           HN       TYR  11  -5.814  -5.876  -0.962
   84    HA   TYR  11           HA       TYR  11  -7.089  -4.000   0.900
   85   1HB   TYR  11          2HB       TYR  11  -4.496  -5.635   1.047
   86   2HB   TYR  11          3HB       TYR  11  -4.654  -4.158   1.977
   87    HD1  TYR  11           HD1      TYR  11  -6.982  -4.048   3.381
   88    HD2  TYR  11           HD2      TYR  11  -4.972  -7.617   2.146
   89    HE1  TYR  11           HE1      TYR  11  -8.132  -5.348   5.239
   90    HE2  TYR  11           HE2      TYR  11  -6.128  -8.904   4.009
   91    HH   TYR  11           HH       TYR  11  -8.724  -7.530   5.806
   92    H    GLU  12           HN       GLU  12  -6.738  -1.893   0.372
   93    HA   GLU  12           HA       GLU  12  -4.540  -1.416  -1.487
   94   1HB   GLU  12          2HB       GLU  12  -7.107   0.213  -1.289
   95   2HB   GLU  12          3HB       GLU  12  -5.866   0.345  -2.520
   96   1HG   GLU  12          2HG       GLU  12  -6.901  -1.247  -3.753
   97   2HG   GLU  12          3HG       GLU  12  -6.682  -2.408  -2.458
   98    H    GLY  13           HN       GLY  13  -3.136  -1.100   0.416
   99   1HA   GLY  13          1HA       GLY  13  -3.416   0.428   2.583
  100   2HA   GLY  13          2HA       GLY  13  -1.946   0.411   1.628
  101    H    ARG  14           HN       ARG  14  -1.644   2.048  -0.085
  102    HA   ARG  14           HA       ARG  14  -3.454   4.296   0.236
  103   1HB   ARG  14          2HB       ARG  14  -0.571   4.159   0.852
  104   2HB   ARG  14          3HB       ARG  14  -0.922   5.431  -0.301
  105   1HG   ARG  14          2HG       ARG  14  -2.082   6.694   1.232
  106   2HG   ARG  14          3HG       ARG  14  -2.844   5.296   1.965
  107   1HD   ARG  14          2HD       ARG  14  -0.244   4.876   2.744
  108   2HD   ARG  14          3HD       ARG  14  -0.253   6.626   2.657
  109    HE   ARG  14           HE       ARG  14  -2.616   5.830   4.032
  110   1HH1  ARG  14          2HH2      ARG  14   0.871   5.776   4.498
  111   2HH1  ARG  14          1HH2      ARG  14   0.770   5.837   6.225
  112   1HH2  ARG  14          2HH1      ARG  14  -2.751   5.914   6.311
  113   2HH2  ARG  14          1HH1      ARG  14  -1.305   5.917   7.264
  Start of MODEL    4
    1    H    ARG   1           HN       ARG   1   2.859   2.473  -6.245
    2    HA   ARG   1           HA       ARG   1   1.658  -0.177  -6.292
    3   1HB   ARG   1          2HB       ARG   1   3.346  -0.912  -4.623
    4   2HB   ARG   1          3HB       ARG   1   4.129  -0.363  -6.090
    5   1HG   ARG   1          2HG       ARG   1   4.992   1.558  -5.092
    6   2HG   ARG   1          3HG       ARG   1   3.657   1.708  -3.966
    7   1HD   ARG   1          2HD       ARG   1   5.231   0.941  -2.460
    8   2HD   ARG   1          3HD       ARG   1   4.695  -0.624  -3.038
    9    HE   ARG   1           HE       ARG   1   6.800  -0.926  -3.988
   10   1HH1  ARG   1          2HH2      ARG   1   6.219   2.528  -3.645
   11   2HH1  ARG   1          1HH2      ARG   1   7.794   2.978  -4.207
   12   1HH2  ARG   1          2HH1      ARG   1   8.878  -0.333  -4.730
   13   2HH2  ARG   1          1HH1      ARG   1   9.317   1.340  -4.828
   14    H    GLY   2           HN       GLY   2   0.814  -0.875  -4.082
   15   1HA   GLY   2          1HA       GLY   2   0.573   0.268  -1.768
   16   2HA   GLY   2          2HA       GLY   2  -0.313   1.459  -2.698
   17    H    LYS   3           HN       LYS   3  -0.118  -2.179  -2.584
   18    HA   LYS   3           HA       LYS   3  -2.878  -2.327  -1.839
   19   1HB   LYS   3          2HB       LYS   3  -2.146  -2.433  -4.649
   20   2HB   LYS   3          3HB       LYS   3  -2.876  -3.940  -4.136
   21   1HG   LYS   3          2HG       LYS   3  -4.692  -2.449  -2.985
   22   2HG   LYS   3          3HG       LYS   3  -4.049  -1.140  -3.956
   23   1HD   LYS   3          2HD       LYS   3  -4.857  -3.784  -5.225
   24   2HD   LYS   3          3HD       LYS   3  -6.041  -2.527  -4.924
   25   1HE   LYS   3          2HE       LYS   3  -3.916  -1.144  -6.146
   26   2HE   LYS   3          3HE       LYS   3  -3.959  -2.671  -7.008
   27   1HZ   LYS   3          1HZ       LYS   3  -5.866  -2.115  -7.952
   28   2HZ   LYS   3          2HZ       LYS   3  -6.548  -1.587  -6.565
   29   3HZ   LYS   3          3HZ       LYS   3  -5.598  -0.587  -7.440
   30    H    TRP   4           HN       TRP   4  -3.274  -4.222  -0.730
   31    HA   TRP   4           HA       TRP   4  -1.176  -6.270  -0.917
   32   1HB   TRP   4          2HB       TRP   4  -2.045  -6.418   1.685
   33   2HB   TRP   4          3HB       TRP   4  -0.526  -5.744   1.129
   34    HD1  TRP   4           HD1      TRP   4  -0.881  -2.894   0.417
   35    HE1  TRP   4           HE1      TRP   4  -2.004  -0.987   1.854
   36    HE3  TRP   4           HE3      TRP   4  -3.618  -6.004   3.365
   37    HZ2  TRP   4           HZ2      TRP   4  -3.869  -0.993   4.015
   38    HZ3  TRP   4           HZ3      TRP   4  -5.064  -4.972   5.113
   39    HH2  TRP   4           HH2      TRP   4  -5.215  -2.558   5.462
   40    H    THR   5           HN       THR   5  -2.002  -8.322  -1.211
   41    HA   THR   5           HA       THR   5  -4.901  -8.635  -0.778
   42    HB   THR   5           HB       THR   5  -4.283 -10.406  -2.797
   43    HG1  THR   5           HG1      THR   5  -2.638  -9.401  -4.030
   44   1HG2  THR   5          1HG2      THR   5  -4.935  -7.425  -3.065
   45   2HG2  THR   5          2HG2      THR   5  -5.004  -8.583  -4.416
   46   3HG2  THR   5          3HG2      THR   5  -6.105  -8.766  -3.029
   47    H    TYR   6           HN       TYR   6  -5.475 -10.154   0.641
   48    HA   TYR   6           HA       TYR   6  -3.601 -12.372   1.053
   49   1HB   TYR   6          2HB       TYR   6  -3.178 -10.951   2.947
   50   2HB   TYR   6          3HB       TYR   6  -4.807 -10.304   2.936
   51    HD1  TYR   6           HD1      TYR   6  -3.047 -13.573   3.505
   52    HD2  TYR   6           HD2      TYR   6  -6.264 -10.979   4.613
   53    HE1  TYR   6           HE1      TYR   6  -3.701 -15.171   5.372
   54    HE2  TYR   6           HE2      TYR   6  -6.908 -12.585   6.475
   55    HH   TYR   6           HH       TYR   6  -5.819 -15.709   6.617
   56    H    ASN   7           HN       ASN   7  -4.651 -14.248   0.650
   57    HA   ASN   7           HA       ASN   7  -6.181 -15.794   0.711
   58   1HB   ASN   7          2HB       ASN   7  -6.778 -14.455   3.031
   59   2HB   ASN   7          3HB       ASN   7  -8.279 -14.202   2.162
   60   1HD2  ASN   7          1HD2      ASN   7  -5.905 -16.754   2.881
   61   2HD2  ASN   7          2HD2      ASN   7  -7.035 -18.043   3.133
   62    H    GLY   8           HN       GLY   8  -6.144 -13.254  -1.091
   63   1HA   GLY   8          1HA       GLY   8  -7.265 -12.946  -3.085
   64   2HA   GLY   8          2HA       GLY   8  -8.647 -13.830  -2.472
   65    H    ILE   9           HN       ILE   9  -7.683 -11.762   0.009
   66    HA   ILE   9           HA       ILE   9  -9.797  -9.895  -0.710
   67    HB   ILE   9           HB       ILE   9  -8.335 -10.378   1.887
   68   1HG1  ILE   9          2HG1      ILE   9 -11.225 -11.029   1.403
   69   2HG1  ILE   9          3HG1      ILE   9  -9.994 -12.137   0.829
   70   1HG2  ILE   9          1HG2      ILE   9  -9.644  -8.069   1.119
   71   2HG2  ILE   9          2HG2      ILE   9 -10.893  -8.971   2.010
   72   3HG2  ILE   9          3HG2      ILE   9  -9.336  -8.600   2.789
   73   1HD1  ILE   9          1HD1      ILE   9  -9.130 -12.513   3.027
   74   2HD1  ILE   9          2HD1      ILE   9  -9.966 -11.085   3.682
   75   3HD1  ILE   9          3HD1      ILE   9 -10.900 -12.528   3.219
   76    H    THR  10           HN       THR  10  -9.170  -8.188  -1.926
   77    HA   THR  10           HA       THR  10  -6.454  -7.246  -1.795
   78    HB   THR  10           HB       THR  10  -8.871  -6.078  -3.263
   79    HG1  THR  10           HG1      THR  10  -8.762  -8.094  -4.189
   80   1HG2  THR  10          1HG2      THR  10  -6.380  -6.233  -4.742
   81   2HG2  THR  10          2HG2      THR  10  -7.313  -4.780  -4.311
   82   3HG2  THR  10          3HG2      THR  10  -6.074  -5.405  -3.197
   83    H    TYR  11           HN       TYR  11  -5.626  -5.516  -0.744
   84    HA   TYR  11           HA       TYR  11  -7.547  -3.748   0.592
   85   1HB   TYR  11          2HB       TYR  11  -5.236  -5.453   1.628
   86   2HB   TYR  11          3HB       TYR  11  -5.549  -3.925   2.427
   87    HD1  TYR  11           HD1      TYR  11  -8.499  -3.791   2.430
   88    HD2  TYR  11           HD2      TYR  11  -5.896  -7.113   3.132
   89    HE1  TYR  11           HE1      TYR  11 -10.291  -4.905   3.848
   90    HE2  TYR  11           HE2      TYR  11  -7.698  -8.216   4.548
   91    HH   TYR  11           HH       TYR  11  -9.782  -8.150   5.174
   92    H    GLU  12           HN       GLU  12  -7.177  -1.913  -0.627
   93    HA   GLU  12           HA       GLU  12  -4.454  -1.255  -1.264
   94   1HB   GLU  12          2HB       GLU  12  -6.152  -0.939  -2.997
   95   2HB   GLU  12          3HB       GLU  12  -7.108   0.082  -1.940
   96   1HG   GLU  12          2HG       GLU  12  -4.316   1.023  -2.204
   97   2HG   GLU  12          3HG       GLU  12  -5.152   0.960  -3.742
   98    H    GLY  13           HN       GLY  13  -3.661  -0.897   0.931
   99   1HA   GLY  13          1HA       GLY  13  -4.656   0.601   2.926
  100   2HA   GLY  13          2HA       GLY  13  -2.958   0.587   2.493
  101    H    ARG  14           HN       ARG  14  -2.451   2.044   0.414
  102    HA   ARG  14           HA       ARG  14  -2.632   4.583   1.086
  103   1HB   ARG  14          2HB       ARG  14  -1.860   3.149  -1.220
  104   2HB   ARG  14          3HB       ARG  14  -3.007   4.324  -1.831
  105   1HG   ARG  14          2HG       ARG  14  -1.224   5.755  -1.852
  106   2HG   ARG  14          3HG       ARG  14  -1.527   5.911  -0.133
  107   1HD   ARG  14          2HD       ARG  14   0.435   4.880   0.384
  108   2HD   ARG  14          3HD       ARG  14   0.055   3.509  -0.638
  109    HE   ARG  14           HE       ARG  14   0.760   5.593  -2.398
  110   1HH1  ARG  14          2HH2      ARG  14   2.302   3.784   0.197
  111   2HH1  ARG  14          1HH2      ARG  14   3.896   3.956  -0.457
  112   1HH2  ARG  14          2HH1      ARG  14   2.863   5.820  -3.262
  113   2HH2  ARG  14          1HH1      ARG  14   4.218   5.122  -2.439
  Start of MODEL    5
    1    H    ARG   1           HN       ARG   1  -1.204   0.356  -7.082
    2    HA   ARG   1           HA       ARG   1   0.844   2.063  -5.919
    3   1HB   ARG   1          2HB       ARG   1  -2.147   2.420  -6.020
    4   2HB   ARG   1          3HB       ARG   1  -1.343   2.892  -4.535
    5   1HG   ARG   1          2HG       ARG   1   0.295   3.955  -6.579
    6   2HG   ARG   1          3HG       ARG   1  -1.339   4.222  -7.155
    7   1HD   ARG   1          2HD       ARG   1  -0.753   4.877  -4.268
    8   2HD   ARG   1          3HD       ARG   1  -0.120   5.960  -5.492
    9    HE   ARG   1           HE       ARG   1  -2.737   5.651  -6.289
   10   1HH1  ARG   1          2HH2      ARG   1  -1.262   6.493  -3.208
   11   2HH1  ARG   1          1HH2      ARG   1  -2.602   7.457  -2.684
   12   1HH2  ARG   1          2HH1      ARG   1  -4.506   6.922  -5.599
   13   2HH2  ARG   1          1HH1      ARG   1  -4.460   7.702  -4.052
   14    H    GLY   2           HN       GLY   2   0.574   2.074  -3.367
   15   1HA   GLY   2          1HA       GLY   2   1.129  -0.301  -2.269
   16   2HA   GLY   2          2HA       GLY   2   0.287   0.970  -1.404
   17    H    LYS   3           HN       LYS   3   0.058  -2.205  -2.802
   18    HA   LYS   3           HA       LYS   3  -2.690  -2.368  -1.840
   19   1HB   LYS   3          2HB       LYS   3  -2.516  -1.943  -4.404
   20   2HB   LYS   3          3HB       LYS   3  -1.972  -3.605  -4.492
   21   1HG   LYS   3          2HG       LYS   3  -4.024  -4.427  -3.483
   22   2HG   LYS   3          3HG       LYS   3  -4.528  -2.810  -3.031
   23   1HD   LYS   3          2HD       LYS   3  -5.795  -3.338  -4.994
   24   2HD   LYS   3          3HD       LYS   3  -4.550  -2.230  -5.535
   25   1HE   LYS   3          2HE       LYS   3  -3.635  -5.031  -5.630
   26   2HE   LYS   3          3HE       LYS   3  -5.079  -4.787  -6.590
   27   1HZ   LYS   3          1HZ       LYS   3  -2.848  -2.915  -6.796
   28   2HZ   LYS   3          2HZ       LYS   3  -2.830  -4.318  -7.634
   29   3HZ   LYS   3          3HZ       LYS   3  -4.022  -3.230  -7.888
   30    H    TRP   4           HN       TRP   4  -3.118  -4.264  -0.752
   31    HA   TRP   4           HA       TRP   4  -1.051  -6.342  -0.935
   32   1HB   TRP   4          2HB       TRP   4  -1.916  -6.481   1.669
   33   2HB   TRP   4          3HB       TRP   4  -0.386  -5.833   1.112
   34    HD1  TRP   4           HD1      TRP   4  -0.695  -2.975   0.404
   35    HE1  TRP   4           HE1      TRP   4  -1.777  -1.051   1.852
   36    HE3  TRP   4           HE3      TRP   4  -3.472  -6.044   3.358
   37    HZ2  TRP   4           HZ2      TRP   4  -3.631  -1.031   4.021
   38    HZ3  TRP   4           HZ3      TRP   4  -4.891  -4.991   5.117
   39    HH2  TRP   4           HH2      TRP   4  -4.998  -2.575   5.472
   40    H    THR   5           HN       THR   5  -1.913  -8.386  -1.205
   41    HA   THR   5           HA       THR   5  -4.818  -8.641  -0.776
   42    HB   THR   5           HB       THR   5  -4.235 -10.422  -2.800
   43    HG1  THR   5           HG1      THR   5  -2.524  -9.518  -3.973
   44   1HG2  THR   5          1HG2      THR   5  -4.842  -7.431  -3.065
   45   2HG2  THR   5          2HG2      THR   5  -4.940  -8.590  -4.412
   46   3HG2  THR   5          3HG2      THR   5  -6.034  -8.752  -3.017
   47    H    TYR   6           HN       TYR   6  -5.422 -10.158   0.633
   48    HA   TYR   6           HA       TYR   6  -3.588 -12.409   1.039
   49   1HB   TYR   6          2HB       TYR   6  -3.130 -11.006   2.937
   50   2HB   TYR   6          3HB       TYR   6  -4.742 -10.318   2.927
   51    HD1  TYR   6           HD1      TYR   6  -3.065 -13.632   3.491
   52    HD2  TYR   6           HD2      TYR   6  -6.213 -10.958   4.606
   53    HE1  TYR   6           HE1      TYR   6  -3.759 -15.215   5.356
   54    HE2  TYR   6           HE2      TYR   6  -6.896 -12.549   6.468
   55    HH   TYR   6           HH       TYR   6  -6.180 -15.588   6.592
   56    H    ASN   7           HN       ASN   7  -4.677 -14.262   0.631
   57    HA   ASN   7           HA       ASN   7  -6.236 -15.779   0.694
   58   1HB   ASN   7          2HB       ASN   7  -6.757 -14.586   3.044
   59   2HB   ASN   7          3HB       ASN   7  -8.201 -14.038   2.216
   60   1HD2  ASN   7          1HD2      ASN   7  -8.224 -15.716   4.431
   61   2HD2  ASN   7          2HD2      ASN   7  -8.848 -17.271   3.991
   62    H    GLY   8           HN       GLY   8  -6.154 -13.244  -1.107
   63   1HA   GLY   8          1HA       GLY   8  -7.276 -12.902  -3.093
   64   2HA   GLY   8          2HA       GLY   8  -8.673 -13.764  -2.477
   65    H    ILE   9           HN       ILE   9  -7.659 -11.719   0.005
   66    HA   ILE   9           HA       ILE   9  -9.744  -9.813  -0.699
   67    HB   ILE   9           HB       ILE   9  -8.269 -10.274   1.896
   68   1HG1  ILE   9          2HG1      ILE   9  -9.532 -12.236   1.431
   69   2HG1  ILE   9          3HG1      ILE   9 -10.433 -11.311   2.615
   70   1HG2  ILE   9          1HG2      ILE   9  -9.179  -7.966   1.547
   71   2HG2  ILE   9          2HG2      ILE   9 -10.801  -8.687   1.416
   72   3HG2  ILE   9          3HG2      ILE   9  -9.877  -8.843   2.929
   73   1HD1  ILE   9          1HD1      ILE   9 -11.109 -11.935  -0.217
   74   2HD1  ILE   9          2HD1      ILE   9 -12.183 -11.654   1.175
   75   3HD1  ILE   9          3HD1      ILE   9 -11.480 -10.272   0.301
   76    H    THR  10           HN       THR  10  -9.095  -8.112  -1.910
   77    HA   THR  10           HA       THR  10  -6.362  -7.219  -1.795
   78    HB   THR  10           HB       THR  10  -8.783  -6.037  -3.247
   79    HG1  THR  10           HG1      THR  10  -8.509  -8.297  -3.756
   80   1HG2  THR  10          1HG2      THR  10  -5.841  -5.600  -3.302
   81   2HG2  THR  10          2HG2      THR  10  -6.538  -5.971  -4.897
   82   3HG2  THR  10          3HG2      THR  10  -7.145  -4.583  -3.962
   83    H    TYR  11           HN       TYR  11  -5.495  -5.511  -0.741
   84    HA   TYR  11           HA       TYR  11  -7.375  -3.712   0.612
   85   1HB   TYR  11          2HB       TYR  11  -5.091  -5.465   1.629
   86   2HB   TYR  11          3HB       TYR  11  -5.368  -3.934   2.434
   87    HD1  TYR  11           HD1      TYR  11  -5.767  -7.107   3.147
   88    HD2  TYR  11           HD2      TYR  11  -8.323  -3.751   2.439
   89    HE1  TYR  11           HE1      TYR  11  -7.580  -8.179   4.572
   90    HE2  TYR  11           HE2      TYR  11 -10.128  -4.834   3.865
   91    HH   TYR  11           HH       TYR  11  -9.521  -7.350   5.934
   92    H    GLU  12           HN       GLU  12  -6.977  -1.884  -0.613
   93    HA   GLU  12           HA       GLU  12  -4.244  -1.273  -1.255
   94   1HB   GLU  12          2HB       GLU  12  -6.829  -0.664  -2.364
   95   2HB   GLU  12          3HB       GLU  12  -6.051   0.857  -1.972
   96   1HG   GLU  12          2HG       GLU  12  -3.958  -0.580  -3.115
   97   2HG   GLU  12          3HG       GLU  12  -5.334  -1.152  -4.037
   98    H    GLY  13           HN       GLY  13  -3.436  -0.928   0.936
   99   1HA   GLY  13          1HA       GLY  13  -4.513   0.737   2.847
  100   2HA   GLY  13          2HA       GLY  13  -2.805   0.412   2.627
  101    H    ARG  14           HN       ARG  14  -1.821   1.647   0.569
  102    HA   ARG  14           HA       ARG  14  -1.966   4.319   1.196
  103   1HB   ARG  14          2HB       ARG  14  -0.196   2.844  -0.173
  104   2HB   ARG  14          3HB       ARG  14  -1.097   3.415  -1.563
  105   1HG   ARG  14          2HG       ARG  14  -0.765   5.790  -0.750
  106   2HG   ARG  14          3HG       ARG  14   0.223   5.174   0.559
  107   1HD   ARG  14          2HD       ARG  14   1.336   3.949  -1.714
  108   2HD   ARG  14          3HD       ARG  14   0.914   5.550  -2.288
  109    HE   ARG  14           HE       ARG  14   2.620   6.436  -0.963
  110   1HH1  ARG  14          2HH2      ARG  14   1.773   3.248   0.262
  111   2HH1  ARG  14          1HH2      ARG  14   3.054   3.216   1.429
  112   1HH2  ARG  14          2HH1      ARG  14   4.308   6.395   0.577
  113   2HH2  ARG  14          1HH1      ARG  14   4.504   5.018   1.609
  Start of MODEL    6
    1    H    ARG   1           HN       ARG   1   2.449  -0.899  -0.779
    2    HA   ARG   1           HA       ARG   1   3.694   0.645  -2.778
    3   1HB   ARG   1          2HB       ARG   1   2.659  -2.104  -2.451
    4   2HB   ARG   1          3HB       ARG   1   2.363  -1.482  -4.063
    5   1HG   ARG   1          2HG       ARG   1   4.614  -1.382  -4.597
    6   2HG   ARG   1          3HG       ARG   1   5.095  -0.949  -2.969
    7   1HD   ARG   1          2HD       ARG   1   4.831  -3.264  -2.202
    8   2HD   ARG   1          3HD       ARG   1   4.112  -3.740  -3.727
    9    HE   ARG   1           HE       ARG   1   6.951  -3.416  -3.181
   10   1HH1  ARG   1          2HH2      ARG   1   4.523  -3.230  -5.721
   11   2HH1  ARG   1          1HH2      ARG   1   5.653  -3.532  -6.999
   12   1HH2  ARG   1          2HH1      ARG   1   8.442  -3.814  -4.867
   13   2HH2  ARG   1          1HH1      ARG   1   7.896  -3.866  -6.510
   14    H    GLY   2           HN       GLY   2   0.332  -0.702  -2.359
   15   1HA   GLY   2          1HA       GLY   2  -1.054   1.583  -3.046
   16   2HA   GLY   2          2HA       GLY   2  -0.743   0.753  -4.558
   17    H    LYS   3           HN       LYS   3  -1.059  -1.856  -4.252
   18    HA   LYS   3           HA       LYS   3  -3.502  -2.259  -2.690
   19   1HB   LYS   3          2HB       LYS   3  -3.137  -3.009  -5.606
   20   2HB   LYS   3          3HB       LYS   3  -4.483  -3.502  -4.600
   21   1HG   LYS   3          2HG       LYS   3  -5.019  -1.070  -4.179
   22   2HG   LYS   3          3HG       LYS   3  -3.718  -0.619  -5.262
   23   1HD   LYS   3          2HD       LYS   3  -5.523  -2.596  -6.493
   24   2HD   LYS   3          3HD       LYS   3  -6.386  -1.157  -5.988
   25   1HE   LYS   3          2HE       LYS   3  -4.197   0.012  -7.146
   26   2HE   LYS   3          3HE       LYS   3  -4.271  -1.464  -8.087
   27   1HZ   LYS   3          1HZ       LYS   3  -5.724  -0.218  -9.232
   28   2HZ   LYS   3          2HZ       LYS   3  -6.793  -0.789  -8.137
   29   3HZ   LYS   3          3HZ       LYS   3  -6.164   0.708  -7.961
   30    H    TRP   4           HN       TRP   4  -3.511  -4.145  -1.540
   31    HA   TRP   4           HA       TRP   4  -1.503  -6.147  -2.296
   32   1HB   TRP   4          2HB       TRP   4  -1.609  -6.318   0.444
   33   2HB   TRP   4          3HB       TRP   4  -0.312  -5.623  -0.509
   34    HD1  TRP   4           HD1      TRP   4  -0.889  -2.773  -1.074
   35    HE1  TRP   4           HE1      TRP   4  -1.581  -0.887   0.637
   36    HE3  TRP   4           HE3      TRP   4  -2.643  -5.931   2.505
   37    HZ2  TRP   4           HZ2      TRP   4  -2.757  -0.926   3.237
   38    HZ3  TRP   4           HZ3      TRP   4  -3.546  -4.926   4.600
   39    HH2  TRP   4           HH2      TRP   4  -3.620  -2.515   4.995
   40    H    THR   5           HN       THR   5  -2.340  -8.221  -2.322
   41    HA   THR   5           HA       THR   5  -5.004  -8.564  -1.111
   42    HB   THR   5           HB       THR   5  -4.966 -10.316  -3.237
   43    HG1  THR   5           HG1      THR   5  -3.533  -7.833  -3.874
   44   1HG2  THR   5          1HG2      THR   5  -6.129  -8.488  -4.572
   45   2HG2  THR   5          2HG2      THR   5  -6.796  -8.699  -2.935
   46   3HG2  THR   5          3HG2      THR   5  -5.696  -7.342  -3.280
   47    H    TYR   6           HN       TYR   6  -5.143 -10.104   0.394
   48    HA   TYR   6           HA       TYR   6  -3.201 -12.296   0.245
   49   1HB   TYR   6          2HB       TYR   6  -2.284 -10.878   1.958
   50   2HB   TYR   6          3HB       TYR   6  -3.860 -10.259   2.411
   51    HD1  TYR   6           HD1      TYR   6  -4.713 -10.931   4.459
   52    HD2  TYR   6           HD2      TYR   6  -2.030 -13.543   2.389
   53    HE1  TYR   6           HE1      TYR   6  -4.785 -12.561   6.408
   54    HE2  TYR   6           HE2      TYR   6  -2.111 -15.165   4.346
   55    HH   TYR   6           HH       TYR   6  -2.563 -15.019   6.784
   56    H    ASN   7           HN       ASN   7  -4.300 -14.184   0.129
   57    HA   ASN   7           HA       ASN   7  -5.734 -15.752   0.594
   58   1HB   ASN   7          2HB       ASN   7  -5.583 -14.821   3.015
   59   2HB   ASN   7          3HB       ASN   7  -7.071 -13.961   2.680
   60   1HD2  ASN   7          1HD2      ASN   7  -7.296 -15.547   4.683
   61   2HD2  ASN   7          2HD2      ASN   7  -8.117 -17.033   4.337
   62    H    GLY   8           HN       GLY   8  -6.235 -13.207  -1.119
   63   1HA   GLY   8          1HA       GLY   8  -7.877 -12.891  -2.707
   64   2HA   GLY   8          2HA       GLY   8  -9.020 -13.801  -1.740
   65    H    ILE   9           HN       ILE   9  -7.414 -11.738   0.390
   66    HA   ILE   9           HA       ILE   9  -9.669  -9.899   0.325
   67    HB   ILE   9           HB       ILE   9  -7.519 -10.376   2.393
   68   1HG1  ILE   9          2HG1      ILE   9 -10.428 -11.092   2.682
   69   2HG1  ILE   9          3HG1      ILE   9  -9.331 -12.183   1.859
   70   1HG2  ILE   9          1HG2      ILE   9 -10.013  -8.658   2.540
   71   2HG2  ILE   9          2HG2      ILE   9  -8.886  -8.994   3.876
   72   3HG2  ILE   9          3HG2      ILE   9  -8.335  -8.072   2.458
   73   1HD1  ILE   9          1HD1      ILE   9  -9.166 -12.930   4.077
   74   2HD1  ILE   9          2HD1      ILE   9  -7.785 -11.811   3.977
   75   3HD1  ILE   9          3HD1      ILE   9  -9.302 -11.286   4.745
   76    H    THR  10           HN       THR  10  -9.433  -8.180  -1.008
   77    HA   THR  10           HA       THR  10  -6.804  -7.192  -1.636
   78    HB   THR  10           HB       THR  10  -9.549  -6.054  -2.360
   79    HG1  THR  10           HG1      THR  10  -9.228  -7.597  -4.190
   80   1HG2  THR  10          1HG2      THR  10  -7.388  -6.243  -4.377
   81   2HG2  THR  10          2HG2      THR  10  -8.434  -4.859  -3.975
   82   3HG2  THR  10          3HG2      THR  10  -6.968  -5.177  -3.014
   83    H    TYR  11           HN       TYR  11  -5.739  -5.457  -0.841
   84    HA   TYR  11           HA       TYR  11  -7.236  -3.729   0.997
   85   1HB   TYR  11          2HB       TYR  11  -4.694  -5.390   1.316
   86   2HB   TYR  11          3HB       TYR  11  -4.792  -3.871   2.183
   87    HD1  TYR  11           HD1      TYR  11  -4.874  -7.072   2.924
   88    HD2  TYR  11           HD2      TYR  11  -7.615  -3.789   3.037
   89    HE1  TYR  11           HE1      TYR  11  -6.175  -8.213   4.786
   90    HE2  TYR  11           HE2      TYR  11  -8.907  -4.942   4.899
   91    HH   TYR  11           HH       TYR  11  -8.567  -6.559   6.588
   92    H    GLU  12           HN       GLU  12  -7.278  -1.925  -0.346
   93    HA   GLU  12           HA       GLU  12  -4.859  -1.195  -1.697
   94   1HB   GLU  12          2HB       GLU  12  -7.566   0.207  -1.557
   95   2HB   GLU  12          3HB       GLU  12  -6.248   0.664  -2.619
   96   1HG   GLU  12          2HG       GLU  12  -7.073  -0.799  -4.144
   97   2HG   GLU  12          3HG       GLU  12  -6.558  -2.098  -3.089
   98    H    GLY  13           HN       GLY  13  -3.487  -0.834   0.199
   99   1HA   GLY  13          1HA       GLY  13  -3.926   0.681   2.388
  100   2HA   GLY  13          2HA       GLY  13  -2.400   0.636   1.529
  101    H    ARG  14           HN       ARG  14  -1.998   2.235  -0.217
  102    HA   ARG  14           HA       ARG  14  -2.697   4.762   0.582
  103   1HB   ARG  14          2HB       ARG  14  -1.304   3.514  -1.731
  104   2HB   ARG  14          3HB       ARG  14  -2.023   5.067  -2.110
  105   1HG   ARG  14          2HG       ARG  14  -0.606   5.038   0.496
  106   2HG   ARG  14          3HG       ARG  14   0.442   4.687  -0.864
  107   1HD   ARG  14          2HD       ARG  14  -1.400   6.928  -1.425
  108   2HD   ARG  14          3HD       ARG  14  -0.382   7.240  -0.034
  109    HE   ARG  14           HE       ARG  14   1.288   6.163  -2.066
  110   1HH1  ARG  14          2HH2      ARG  14  -0.644   9.046  -1.488
  111   2HH1  ARG  14          1HH2      ARG  14   0.345  10.063  -2.482
  112   1HH2  ARG  14          2HH1      ARG  14   2.592   7.503  -3.378
  113   2HH2  ARG  14          1HH1      ARG  14   2.198   9.180  -3.564
  Start of MODEL    7
    1    H    ARG   1           HN       ARG   1   3.199   0.904  -0.897
    2    HA   ARG   1           HA       ARG   1   0.491   1.901  -0.500
    3   1HB   ARG   1          2HB       ARG   1   1.020   3.642  -2.212
    4   2HB   ARG   1          3HB       ARG   1   2.104   3.749  -0.839
    5   1HG   ARG   1          2HG       ARG   1   3.791   2.359  -2.131
    6   2HG   ARG   1          3HG       ARG   1   2.721   2.416  -3.517
    7   1HD   ARG   1          2HD       ARG   1   2.934   5.115  -2.700
    8   2HD   ARG   1          3HD       ARG   1   4.554   4.479  -2.502
    9    HE   ARG   1           HE       ARG   1   4.746   4.317  -4.827
   10   1HH1  ARG   1          2HH2      ARG   1   1.340   4.555  -3.974
   11   2HH1  ARG   1          1HH2      ARG   1   0.806   4.684  -5.617
   12   1HH2  ARG   1          2HH1      ARG   1   4.042   4.488  -6.994
   13   2HH2  ARG   1          1HH1      ARG   1   2.353   4.646  -7.346
   14    H    GLY   2           HN       GLY   2  -0.939   1.797  -2.448
   15   1HA   GLY   2          1HA       GLY   2  -1.176   1.080  -4.742
   16   2HA   GLY   2          2HA       GLY   2  -0.035  -0.211  -4.422
   17    H    LYS   3           HN       LYS   3  -1.194  -2.097  -4.624
   18    HA   LYS   3           HA       LYS   3  -3.476  -2.381  -2.821
   19   1HB   LYS   3          2HB       LYS   3  -3.488  -3.151  -5.755
   20   2HB   LYS   3          3HB       LYS   3  -4.729  -3.579  -4.593
   21   1HG   LYS   3          2HG       LYS   3  -5.098  -1.123  -4.133
   22   2HG   LYS   3          3HG       LYS   3  -3.917  -0.738  -5.370
   23   1HD   LYS   3          2HD       LYS   3  -5.574  -2.472  -6.747
   24   2HD   LYS   3          3HD       LYS   3  -6.719  -1.708  -5.663
   25   1HE   LYS   3          2HE       LYS   3  -6.790  -0.086  -7.290
   26   2HE   LYS   3          3HE       LYS   3  -5.351   0.509  -6.487
   27   1HZ   LYS   3          1HZ       LYS   3  -5.591  -0.585  -9.052
   28   2HZ   LYS   3          2HZ       LYS   3  -4.301   0.151  -8.372
   29   3HZ   LYS   3          3HZ       LYS   3  -4.510  -1.460  -8.196
   30    H    TRP   4           HN       TRP   4  -3.453  -4.280  -1.685
   31    HA   TRP   4           HA       TRP   4  -1.594  -6.342  -2.640
   32   1HB   TRP   4          2HB       TRP   4  -1.476  -6.544   0.098
   33   2HB   TRP   4          3HB       TRP   4  -0.240  -5.882  -0.955
   34    HD1  TRP   4           HD1      TRP   4  -0.761  -3.009  -1.444
   35    HE1  TRP   4           HE1      TRP   4  -1.242  -1.119   0.334
   36    HE3  TRP   4           HE3      TRP   4  -2.323  -6.144   2.240
   37    HZ2  TRP   4           HZ2      TRP   4  -2.200  -1.148   3.022
   38    HZ3  TRP   4           HZ3      TRP   4  -3.014  -5.132   4.411
   39    HH2  TRP   4           HH2      TRP   4  -2.971  -2.725   4.832
   40    H    THR   5           HN       THR   5  -2.505  -8.383  -2.633
   41    HA   THR   5           HA       THR   5  -5.068  -8.658  -1.206
   42    HB   THR   5           HB       THR   5  -5.239 -10.398  -3.341
   43    HG1  THR   5           HG1      THR   5  -3.769  -9.655  -4.818
   44   1HG2  THR   5          1HG2      THR   5  -5.907  -7.408  -3.306
   45   2HG2  THR   5          2HG2      THR   5  -6.475  -8.540  -4.557
   46   3HG2  THR   5          3HG2      THR   5  -7.002  -8.743  -2.869
   47    H    TYR   6           HN       TYR   6  -5.137 -10.202   0.300
   48    HA   TYR   6           HA       TYR   6  -3.282 -12.452  -0.013
   49   1HB   TYR   6          2HB       TYR   6  -2.192 -11.073   1.632
   50   2HB   TYR   6          3HB       TYR   6  -3.710 -10.414   2.210
   51    HD1  TYR   6           HD1      TYR   6  -1.499 -13.391   2.320
   52    HD2  TYR   6           HD2      TYR   6  -4.902 -11.435   4.021
   53    HE1  TYR   6           HE1      TYR   6  -1.475 -15.027   4.266
   54    HE2  TYR   6           HE2      TYR   6  -4.867 -13.077   5.961
   55    HH   TYR   6           HH       TYR   6  -2.238 -15.371   6.334
   56    H    ASN   7           HN       ASN   7  -4.426 -14.316  -0.026
   57    HA   ASN   7           HA       ASN   7  -5.871 -15.841   0.537
   58   1HB   ASN   7          2HB       ASN   7  -5.819 -14.193   2.911
   59   2HB   ASN   7          3HB       ASN   7  -7.491 -14.626   2.617
   60   1HD2  ASN   7          1HD2      ASN   7  -8.200 -16.599   3.072
   61   2HD2  ASN   7          2HD2      ASN   7  -7.232 -17.933   3.607
   62    H    GLY   8           HN       GLY   8  -6.426 -13.278  -1.133
   63   1HA   GLY   8          1HA       GLY   8  -8.173 -12.908  -2.592
   64   2HA   GLY   8          2HA       GLY   8  -9.265 -13.792  -1.545
   65    H    ILE   9           HN       ILE   9  -7.452 -11.785   0.468
   66    HA   ILE   9           HA       ILE   9  -9.654  -9.884   0.574
   67    HB   ILE   9           HB       ILE   9  -7.364 -10.357   2.486
   68   1HG1  ILE   9          2HG1      ILE   9  -9.000 -12.286   2.116
   69   2HG1  ILE   9          3HG1      ILE   9  -8.752 -11.739   3.763
   70   1HG2  ILE   9          1HG2      ILE   9  -9.897  -8.715   2.753
   71   2HG2  ILE   9          2HG2      ILE   9  -8.764  -9.082   4.076
   72   3HG2  ILE   9          3HG2      ILE   9  -8.224  -8.109   2.687
   73   1HD1  ILE   9          1HD1      ILE   9 -11.207 -12.117   2.880
   74   2HD1  ILE   9          2HD1      ILE   9 -10.856 -10.692   3.887
   75   3HD1  ILE   9          3HD1      ILE   9 -10.985 -10.523   2.120
   76    H    THR  10           HN       THR  10  -9.474  -8.138  -0.729
   77    HA   THR  10           HA       THR  10  -6.876  -7.235  -1.577
   78    HB   THR  10           HB       THR  10  -9.663  -6.046  -2.026
   79    HG1  THR  10           HG1      THR  10  -9.642  -7.549  -3.806
   80   1HG2  THR  10          1HG2      THR  10  -7.273  -6.081  -3.915
   81   2HG2  THR  10          2HG2      THR  10  -8.726  -5.056  -3.994
   82   3HG2  THR  10          3HG2      THR  10  -7.492  -4.756  -2.746
   83    H    TYR  11           HN       TYR  11  -5.688  -5.534  -0.876
   84    HA   TYR  11           HA       TYR  11  -6.941  -3.792   1.122
   85   1HB   TYR  11          2HB       TYR  11  -4.462  -5.570   1.198
   86   2HB   TYR  11          3HB       TYR  11  -4.404  -4.056   2.080
   87    HD1  TYR  11           HD1      TYR  11  -4.546  -7.236   2.838
   88    HD2  TYR  11           HD2      TYR  11  -7.161  -3.864   3.159
   89    HE1  TYR  11           HE1      TYR  11  -5.728  -8.330   4.805
   90    HE2  TYR  11           HE2      TYR  11  -8.334  -4.971   5.124
   91    HH   TYR  11           HH       TYR  11  -8.580  -6.829   6.257
   92    H    GLU  12           HN       GLU  12  -7.003  -1.929  -0.112
   93    HA   GLU  12           HA       GLU  12  -4.685  -1.284  -1.682
   94   1HB   GLU  12          2HB       GLU  12  -7.293   0.250  -1.291
   95   2HB   GLU  12          3HB       GLU  12  -6.060   0.624  -2.479
   96   1HG   GLU  12          2HG       GLU  12  -7.074  -0.808  -3.913
   97   2HG   GLU  12          3HG       GLU  12  -6.611  -2.131  -2.859
   98    H    GLY  13           HN       GLY  13  -3.129  -0.991   0.062
   99   1HA   GLY  13          1HA       GLY  13  -3.245   0.409   2.329
  100   2HA   GLY  13          2HA       GLY  13  -1.867   0.480   1.250
  101    H    ARG  14           HN       ARG  14  -2.118   2.086  -0.689
  102    HA   ARG  14           HA       ARG  14  -3.951   4.153  -0.459
  103   1HB   ARG  14          2HB       ARG  14  -1.601   4.387   1.259
  104   2HB   ARG  14          3HB       ARG  14  -1.572   5.662   0.057
  105   1HG   ARG  14          2HG       ARG  14  -3.560   6.634   0.823
  106   2HG   ARG  14          3HG       ARG  14  -4.194   5.121   1.439
  107   1HD   ARG  14          2HD       ARG  14  -1.904   5.488   2.999
  108   2HD   ARG  14          3HD       ARG  14  -2.483   7.129   2.788
  109    HE   ARG  14           HE       ARG  14  -4.792   5.779   3.434
  110   1HH1  ARG  14          2HH2      ARG  14  -1.610   5.917   4.928
  111   2HH1  ARG  14          1HH2      ARG  14  -2.209   5.640   6.529
  112   1HH2  ARG  14          2HH1      ARG  14  -5.583   5.413   5.547
  113   2HH2  ARG  14          1HH1      ARG  14  -4.484   5.351   6.884
  Start of MODEL    8
    1    H    ARG   1           HN       ARG   1   3.543   0.108  -6.190
    2    HA   ARG   1           HA       ARG   1   2.641  -0.961  -4.177
    3   1HB   ARG   1          2HB       ARG   1   3.778   0.725  -2.566
    4   2HB   ARG   1          3HB       ARG   1   4.766   0.096  -3.869
    5   1HG   ARG   1          2HG       ARG   1   4.560   2.115  -5.156
    6   2HG   ARG   1          3HG       ARG   1   3.207   2.687  -4.200
    7   1HD   ARG   1          2HD       ARG   1   4.666   3.017  -2.238
    8   2HD   ARG   1          3HD       ARG   1   6.023   2.294  -3.078
    9    HE   ARG   1           HE       ARG   1   5.061   5.018  -3.381
   10   1HH1  ARG   1          2HH2      ARG   1   6.650   2.390  -5.099
   11   2HH1  ARG   1          1HH2      ARG   1   7.450   3.437  -6.222
   12   1HH2  ARG   1          2HH1      ARG   1   6.117   6.401  -4.863
   13   2HH2  ARG   1          1HH1      ARG   1   7.145   5.734  -6.088
   14    H    GLY   2           HN       GLY   2   0.182  -0.328  -4.942
   15   1HA   GLY   2          1HA       GLY   2  -0.891   1.240  -2.709
   16   2HA   GLY   2          2HA       GLY   2  -1.310   1.728  -4.338
   17    H    LYS   3           HN       LYS   3  -1.009  -1.417  -2.521
   18    HA   LYS   3           HA       LYS   3  -3.714  -2.000  -2.573
   19   1HB   LYS   3          2HB       LYS   3  -2.476  -2.374  -5.137
   20   2HB   LYS   3          3HB       LYS   3  -2.906  -3.944  -4.489
   21   1HG   LYS   3          2HG       LYS   3  -5.181  -3.497  -4.512
   22   2HG   LYS   3          3HG       LYS   3  -4.965  -1.796  -4.151
   23   1HD   LYS   3          2HD       LYS   3  -3.769  -2.179  -6.705
   24   2HD   LYS   3          3HD       LYS   3  -5.258  -3.103  -6.749
   25   1HE   LYS   3          2HE       LYS   3  -6.577  -1.141  -6.100
   26   2HE   LYS   3          3HE       LYS   3  -5.128  -0.204  -5.798
   27   1HZ   LYS   3          1HZ       LYS   3  -5.106   0.339  -7.914
   28   2HZ   LYS   3          2HZ       LYS   3  -4.996  -1.223  -8.380
   29   3HZ   LYS   3          3HZ       LYS   3  -6.462  -0.528  -8.194
   30    H    TRP   4           HN       TRP   4  -4.055  -3.633  -1.117
   31    HA   TRP   4           HA       TRP   4  -1.721  -5.320  -0.516
   32   1HB   TRP   4          2HB       TRP   4  -1.625  -4.227   1.418
   33   2HB   TRP   4          3HB       TRP   4  -3.205  -3.497   1.211
   34    HD1  TRP   4           HD1      TRP   4  -2.292  -7.267   1.772
   35    HE1  TRP   4           HE1      TRP   4  -3.659  -8.249   3.805
   36    HE3  TRP   4           HE3      TRP   4  -4.624  -2.914   2.987
   37    HZ2  TRP   4           HZ2      TRP   4  -5.520  -7.121   5.650
   38    HZ3  TRP   4           HZ3      TRP   4  -6.200  -2.941   4.917
   39    HH2  TRP   4           HH2      TRP   4  -6.663  -4.949   6.231
   40    H    THR   5           HN       THR   5  -2.213  -7.403  -1.048
   41    HA   THR   5           HA       THR   5  -5.032  -8.219  -0.777
   42    HB   THR   5           HB       THR   5  -3.917  -9.956  -2.610
   43    HG1  THR   5           HG1      THR   5  -2.859  -7.253  -3.019
   44   1HG2  THR   5          1HG2      THR   5  -5.984  -8.673  -3.071
   45   2HG2  THR   5          2HG2      THR   5  -5.048  -7.162  -3.165
   46   3HG2  THR   5          3HG2      THR   5  -4.828  -8.424  -4.401
   47    H    TYR   6           HN       TYR   6  -5.467  -9.723   0.704
   48    HA   TYR   6           HA       TYR   6  -3.317 -11.590   1.390
   49   1HB   TYR   6          2HB       TYR   6  -3.195 -10.048   3.215
   50   2HB   TYR   6          3HB       TYR   6  -4.871  -9.570   3.041
   51    HD1  TYR   6           HD1      TYR   6  -2.950 -12.695   3.873
   52    HD2  TYR   6           HD2      TYR   6  -6.289 -10.174   4.767
   53    HE1  TYR   6           HE1      TYR   6  -3.590 -14.217   5.806
   54    HE2  TYR   6           HE2      TYR   6  -6.918 -11.704   6.697
   55    HH   TYR   6           HH       TYR   6  -6.520 -13.583   7.704
   56    H    ASN   7           HN       ASN   7  -4.079 -13.608   1.017
   57    HA   ASN   7           HA       ASN   7  -5.371 -15.358   1.152
   58   1HB   ASN   7          2HB       ASN   7  -6.312 -13.959   3.315
   59   2HB   ASN   7          3HB       ASN   7  -7.766 -13.975   2.338
   60   1HD2  ASN   7          1HD2      ASN   7  -7.355 -15.267   4.839
   61   2HD2  ASN   7          2HD2      ASN   7  -7.544 -16.975   4.623
   62    H    GLY   8           HN       GLY   8  -5.572 -12.954  -0.834
   63   1HA   GLY   8          1HA       GLY   8  -6.574 -12.961  -2.915
   64   2HA   GLY   8          2HA       GLY   8  -7.857 -13.994  -2.319
   65    H    ILE   9           HN       ILE   9  -7.392 -11.649   0.050
   66    HA   ILE   9           HA       ILE   9  -9.683 -10.161  -0.953
   67    HB   ILE   9           HB       ILE   9  -8.436  -9.903   1.768
   68   1HG1  ILE   9          2HG1      ILE   9  -8.778 -12.324   1.255
   69   2HG1  ILE   9          3HG1      ILE   9  -9.724 -11.729   2.604
   70   1HG2  ILE   9          1HG2      ILE   9 -11.274  -9.559   0.758
   71   2HG2  ILE   9          2HG2      ILE   9 -10.713  -9.311   2.429
   72   3HG2  ILE   9          3HG2      ILE   9 -10.123  -8.252   1.125
   73   1HD1  ILE   9          1HD1      ILE   9 -11.746 -11.676   1.316
   74   2HD1  ILE   9          2HD1      ILE   9 -10.858 -11.834  -0.218
   75   3HD1  ILE   9          3HD1      ILE   9 -10.958 -13.216   0.898
   76    H    THR  10           HN       THR  10  -9.206  -8.464  -2.248
   77    HA   THR  10           HA       THR  10  -6.669  -7.131  -2.007
   78    HB   THR  10           HB       THR  10  -9.126  -6.480  -3.716
   79    HG1  THR  10           HG1      THR  10  -8.180  -8.049  -5.112
   80   1HG2  THR  10          1HG2      THR  10  -6.194  -6.157  -4.456
   81   2HG2  THR  10          2HG2      THR  10  -7.615  -5.355  -5.168
   82   3HG2  THR  10          3HG2      THR  10  -7.032  -4.868  -3.558
   83    H    TYR  11           HN       TYR  11  -6.172  -5.223  -1.053
   84    HA   TYR  11           HA       TYR  11  -8.355  -3.542  -0.131
   85   1HB   TYR  11          2HB       TYR  11  -6.237  -5.023   1.530
   86   2HB   TYR  11          3HB       TYR  11  -6.997  -3.571   2.152
   87    HD1  TYR  11           HD1      TYR  11  -9.805  -3.867   1.378
   88    HD2  TYR  11           HD2      TYR  11  -7.040  -6.817   2.778
   89    HE1  TYR  11           HE1      TYR  11 -11.734  -5.263   2.268
   90    HE2  TYR  11           HE2      TYR  11  -8.979  -8.202   3.663
   91    HH   TYR  11           HH       TYR  11 -11.122  -8.214   4.116
   92    H    GLU  12           HN       GLU  12  -7.842  -1.503  -0.737
   93    HA   GLU  12           HA       GLU  12  -5.252  -0.897  -1.606
   94   1HB   GLU  12          2HB       GLU  12  -7.865   0.509  -1.352
   95   2HB   GLU  12          3HB       GLU  12  -6.462   1.558  -1.303
   96   1HG   GLU  12          2HG       GLU  12  -5.657   0.713  -3.448
   97   2HG   GLU  12          3HG       GLU  12  -6.860  -0.561  -3.462
   98    H    GLY  13           HN       GLY  13  -4.275  -1.722   0.569
   99   1HA   GLY  13          1HA       GLY  13  -4.500  -0.439   2.978
  100   2HA   GLY  13          2HA       GLY  13  -3.034  -1.182   2.367
  101    H    ARG  14           HN       ARG  14  -1.965   0.282   0.460
  102    HA   ARG  14           HA       ARG  14  -1.736   2.893   1.700
  103   1HB   ARG  14          2HB       ARG  14   0.291   1.274   1.314
  104   2HB   ARG  14          3HB       ARG  14   0.166   1.724  -0.376
  105   1HG   ARG  14          2HG       ARG  14   0.319   4.171   0.351
  106   2HG   ARG  14          3HG       ARG  14   0.652   3.608   1.977
  107   1HD   ARG  14          2HD       ARG  14   2.319   2.922  -0.494
  108   2HD   ARG  14          3HD       ARG  14   2.751   4.116   0.714
  109    HE   ARG  14           HE       ARG  14   2.264   1.702   2.112
  110   1HH1  ARG  14          2HH2      ARG  14   4.526   2.915  -0.296
  111   2HH1  ARG  14          1HH2      ARG  14   5.810   1.861   0.194
  112   1HH2  ARG  14          2HH1      ARG  14   3.958   0.312   2.758
  113   2HH2  ARG  14          1HH1      ARG  14   5.486   0.370   1.942
  Start of MODEL    9
    1    H    ARG   1           HN       ARG   1   4.603  -0.587  -3.436
    2    HA   ARG   1           HA       ARG   1   2.650  -0.763  -1.679
    3   1HB   ARG   1          2HB       ARG   1   4.877   0.882  -2.015
    4   2HB   ARG   1          3HB       ARG   1   3.573   2.052  -1.964
    5   1HG   ARG   1          2HG       ARG   1   2.741   0.913   0.166
    6   2HG   ARG   1          3HG       ARG   1   4.188  -0.076   0.138
    7   1HD   ARG   1          2HD       ARG   1   4.914   2.731  -0.201
    8   2HD   ARG   1          3HD       ARG   1   3.906   2.550   1.222
    9    HE   ARG   1           HE       ARG   1   5.664   0.481   1.550
   10   1HH1  ARG   1          2HH2      ARG   1   6.171   3.874   0.765
   11   2HH1  ARG   1          1HH2      ARG   1   7.730   3.946   1.514
   12   1HH2  ARG   1          2HH1      ARG   1   7.721   0.576   2.539
   13   2HH2  ARG   1          1HH1      ARG   1   8.618   2.058   2.529
   14    H    GLY   2           HN       GLY   2   0.509  -0.886  -2.548
   15   1HA   GLY   2          1HA       GLY   2  -0.863   1.582  -2.833
   16   2HA   GLY   2          2HA       GLY   2  -0.625   0.833  -4.399
   17    H    LYS   3           HN       LYS   3  -0.898  -1.856  -4.035
   18    HA   LYS   3           HA       LYS   3  -3.385  -2.212  -2.539
   19   1HB   LYS   3          2HB       LYS   3  -4.060  -1.724  -4.825
   20   2HB   LYS   3          3HB       LYS   3  -2.965  -2.939  -5.451
   21   1HG   LYS   3          2HG       LYS   3  -4.209  -4.717  -4.229
   22   2HG   LYS   3          3HG       LYS   3  -5.284  -3.514  -3.545
   23   1HD   LYS   3          2HD       LYS   3  -6.509  -3.324  -5.472
   24   2HD   LYS   3          3HD       LYS   3  -5.087  -3.340  -6.495
   25   1HE   LYS   3          2HE       LYS   3  -5.262  -5.963  -5.385
   26   2HE   LYS   3          3HE       LYS   3  -6.897  -5.534  -5.845
   27   1HZ   LYS   3          1HZ       LYS   3  -4.995  -4.777  -7.807
   28   2HZ   LYS   3          2HZ       LYS   3  -4.963  -6.384  -7.515
   29   3HZ   LYS   3          3HZ       LYS   3  -6.357  -5.665  -7.970
   30    H    TRP   4           HN       TRP   4  -3.455  -4.103  -1.393
   31    HA   TRP   4           HA       TRP   4  -1.423  -6.111  -2.071
   32   1HB   TRP   4          2HB       TRP   4  -1.660  -6.290   0.662
   33   2HB   TRP   4          3HB       TRP   4  -0.317  -5.600  -0.228
   34    HD1  TRP   4           HD1      TRP   4  -0.851  -2.746  -0.814
   35    HE1  TRP   4           HE1      TRP   4  -1.615  -0.860   0.865
   36    HE3  TRP   4           HE3      TRP   4  -2.791  -5.901   2.670
   37    HZ2  TRP   4           HZ2      TRP   4  -2.916  -0.897   3.405
   38    HZ3  TRP   4           HZ3      TRP   4  -3.790  -4.895   4.720
   39    HH2  TRP   4           HH2      TRP   4  -3.872  -2.484   5.117
   40    H    THR   5           HN       THR   5  -2.260  -8.183  -2.149
   41    HA   THR   5           HA       THR   5  -4.982  -8.527  -1.072
   42    HB   THR   5           HB       THR   5  -4.803 -10.292  -3.194
   43    HG1  THR   5           HG1      THR   5  -3.346  -9.398  -4.627
   44   1HG2  THR   5          1HG2      THR   5  -5.595  -7.334  -3.280
   45   2HG2  THR   5          2HG2      THR   5  -5.957  -8.503  -4.573
   46   3HG2  THR   5          3HG2      THR   5  -6.680  -8.707  -2.959
   47    H    TYR   6           HN       TYR   6  -5.205 -10.061   0.427
   48    HA   TYR   6           HA       TYR   6  -3.257 -12.253   0.392
   49   1HB   TYR   6          2HB       TYR   6  -2.439 -10.817   2.145
   50   2HB   TYR   6          3HB       TYR   6  -4.042 -10.216   2.518
   51    HD1  TYR   6           HD1      TYR   6  -5.309 -11.156   4.279
   52    HD2  TYR   6           HD2      TYR   6  -1.855 -13.221   2.829
   53    HE1  TYR   6           HE1      TYR   6  -5.460 -12.788   6.222
   54    HE2  TYR   6           HE2      TYR   6  -2.018 -14.847   4.777
   55    HH   TYR   6           HH       TYR   6  -4.760 -14.755   6.976
   56    H    ASN   7           HN       ASN   7  -4.318 -14.163   0.284
   57    HA   ASN   7           HA       ASN   7  -5.781 -15.724   0.665
   58   1HB   ASN   7          2HB       ASN   7  -5.772 -14.820   3.079
   59   2HB   ASN   7          3HB       ASN   7  -7.195 -13.885   2.663
   60   1HD2  ASN   7          1HD2      ASN   7  -8.751 -14.829   3.790
   61   2HD2  ASN   7          2HD2      ASN   7  -9.227 -16.491   3.689
   62    H    GLY   8           HN       GLY   8  -6.189 -13.201  -1.105
   63   1HA   GLY   8          1HA       GLY   8  -7.735 -12.904  -2.789
   64   2HA   GLY   8          2HA       GLY   8  -8.927 -13.817  -1.886
   65    H    ILE   9           HN       ILE   9  -7.467 -11.724   0.321
   66    HA   ILE   9           HA       ILE   9  -9.727  -9.903   0.105
   67    HB   ILE   9           HB       ILE   9  -7.696 -10.221   2.315
   68   1HG1  ILE   9          2HG1      ILE   9  -8.781 -12.318   2.154
   69   2HG1  ILE   9          3HG1      ILE   9  -9.554 -11.462   3.474
   70   1HG2  ILE   9          1HG2      ILE   9  -9.096  -8.892   3.652
   71   2HG2  ILE   9          2HG2      ILE   9  -9.007  -8.039   2.092
   72   3HG2  ILE   9          3HG2      ILE   9 -10.449  -8.999   2.500
   73   1HD1  ILE   9          1HD1      ILE   9 -11.248 -10.645   1.610
   74   2HD1  ILE   9          2HD1      ILE   9 -10.625 -12.047   0.708
   75   3HD1  ILE   9          3HD1      ILE   9 -11.406 -12.283   2.290
   76    H    THR  10           HN       THR  10  -9.441  -8.154  -1.170
   77    HA   THR  10           HA       THR  10  -6.788  -7.174  -1.696
   78    HB   THR  10           HB       THR  10  -9.553  -6.125  -2.502
   79    HG1  THR  10           HG1      THR  10  -9.018  -8.395  -3.081
   80   1HG2  THR  10          1HG2      THR  10  -7.578  -4.569  -2.933
   81   2HG2  THR  10          2HG2      THR  10  -6.827  -5.880  -3.876
   82   3HG2  THR  10          3HG2      THR  10  -8.362  -5.159  -4.419
   83    H    TYR  11           HN       TYR  11  -5.751  -5.425  -0.875
   84    HA   TYR  11           HA       TYR  11  -7.293  -3.716   0.937
   85   1HB   TYR  11          2HB       TYR  11  -4.797  -5.421   1.344
   86   2HB   TYR  11          3HB       TYR  11  -4.888  -3.899   2.208
   87    HD1  TYR  11           HD1      TYR  11  -5.060  -7.091   2.955
   88    HD2  TYR  11           HD2      TYR  11  -7.744  -3.758   2.957
   89    HE1  TYR  11           HE1      TYR  11  -6.449  -8.201   4.772
   90    HE2  TYR  11           HE2      TYR  11  -9.123  -4.880   4.774
   91    HH   TYR  11           HH       TYR  11  -9.121  -6.493   6.294
   92    H    GLU  12           HN       GLU  12  -7.253  -1.862  -0.310
   93    HA   GLU  12           HA       GLU  12  -4.771  -1.156  -1.577
   94   1HB   GLU  12          2HB       GLU  12  -7.537   0.124  -1.581
   95   2HB   GLU  12          3HB       GLU  12  -6.166   0.809  -2.430
   96   1HG   GLU  12          2HG       GLU  12  -5.903  -1.413  -3.654
   97   2HG   GLU  12          3HG       GLU  12  -7.394  -1.946  -2.901
   98    H    GLY  13           HN       GLY  13  -3.462  -0.793   0.345
   99   1HA   GLY  13          1HA       GLY  13  -3.933   0.629   2.561
  100   2HA   GLY  13          2HA       GLY  13  -2.418   0.714   1.684
  101    H    ARG  14           HN       ARG  14  -2.715   2.183  -0.502
  102    HA   ARG  14           HA       ARG  14  -3.441   4.724   0.582
  103   1HB   ARG  14          2HB       ARG  14  -1.482   3.834  -1.205
  104   2HB   ARG  14          3HB       ARG  14  -2.628   4.618  -2.274
  105   1HG   ARG  14          2HG       ARG  14  -1.607   5.962   0.264
  106   2HG   ARG  14          3HG       ARG  14  -0.764   6.104  -1.266
  107   1HD   ARG  14          2HD       ARG  14  -3.359   6.707  -2.031
  108   2HD   ARG  14          3HD       ARG  14  -3.329   7.347  -0.398
  109    HE   ARG  14           HE       ARG  14  -0.927   8.163  -1.717
  110   1HH1  ARG  14          2HH2      ARG  14  -4.393   8.758  -1.839
  111   2HH1  ARG  14          1HH2      ARG  14  -4.224  10.365  -2.462
  112   1HH2  ARG  14          2HH1      ARG  14  -0.704  10.284  -2.538
  113   2HH2  ARG  14          1HH1      ARG  14  -2.112  11.239  -2.862
  Start of MODEL   10
    1    H    ARG   1           HN       ARG   1  -1.708   3.024  -7.187
    2    HA   ARG   1           HA       ARG   1   0.137   3.294  -5.529
    3   1HB   ARG   1          2HB       ARG   1  -2.708   4.255  -5.211
    4   2HB   ARG   1          3HB       ARG   1  -1.591   4.601  -3.905
    5   1HG   ARG   1          2HG       ARG   1   0.015   5.529  -5.712
    6   2HG   ARG   1          3HG       ARG   1  -1.333   5.429  -6.828
    7   1HD   ARG   1          2HD       ARG   1  -2.665   6.803  -5.036
    8   2HD   ARG   1          3HD       ARG   1  -1.100   7.145  -4.324
    9    HE   ARG   1           HE       ARG   1  -1.269   7.664  -7.221
   10   1HH1  ARG   1          2HH2      ARG   1  -1.588   9.003  -3.982
   11   2HH1  ARG   1          1HH2      ARG   1  -1.376  10.642  -4.501
   12   1HH2  ARG   1          2HH1      ARG   1  -0.989   9.826  -7.905
   13   2HH2  ARG   1          1HH1      ARG   1  -1.033  11.113  -6.747
   14    H    GLY   2           HN       GLY   2   0.729   1.169  -4.624
   15   1HA   GLY   2          1HA       GLY   2   0.935  -0.293  -2.932
   16   2HA   GLY   2          2HA       GLY   2   0.107   0.867  -1.910
   17    H    LYS   3           HN       LYS   3  -0.033  -2.266  -2.718
   18    HA   LYS   3           HA       LYS   3  -2.804  -2.460  -2.073
   19   1HB   LYS   3          2HB       LYS   3  -3.022  -2.002  -4.465
   20   2HB   LYS   3          3HB       LYS   3  -1.909  -3.301  -4.846
   21   1HG   LYS   3          2HG       LYS   3  -3.951  -4.371  -3.107
   22   2HG   LYS   3          3HG       LYS   3  -4.749  -3.465  -4.377
   23   1HD   LYS   3          2HD       LYS   3  -2.497  -5.244  -5.248
   24   2HD   LYS   3          3HD       LYS   3  -3.936  -6.057  -4.665
   25   1HE   LYS   3          2HE       LYS   3  -5.329  -4.732  -6.279
   26   2HE   LYS   3          3HE       LYS   3  -3.882  -3.938  -6.868
   27   1HZ   LYS   3          1HZ       LYS   3  -3.240  -5.776  -7.953
   28   2HZ   LYS   3          2HZ       LYS   3  -3.828  -6.820  -6.842
   29   3HZ   LYS   3          3HZ       LYS   3  -4.834  -6.132  -7.929
   30    H    TRP   4           HN       TRP   4  -3.180  -4.357  -0.978
   31    HA   TRP   4           HA       TRP   4  -1.117  -6.428  -1.225
   32   1HB   TRP   4          2HB       TRP   4  -1.835  -6.558   1.416
   33   2HB   TRP   4          3HB       TRP   4  -0.345  -5.890   0.778
   34    HD1  TRP   4           HD1      TRP   4  -0.726  -3.037   0.093
   35    HE1  TRP   4           HE1      TRP   4  -1.757  -1.128   1.594
   36    HE3  TRP   4           HE3      TRP   4  -3.311  -6.141   3.180
   37    HZ2  TRP   4           HZ2      TRP   4  -3.500  -1.130   3.854
   38    HZ3  TRP   4           HZ3      TRP   4  -4.653  -5.106   5.009
   39    HH2  TRP   4           HH2      TRP   4  -4.773  -2.692   5.371
   40    H    THR   5           HN       THR   5  -1.990  -8.484  -1.390
   41    HA   THR   5           HA       THR   5  -4.874  -8.718  -0.832
   42    HB   THR   5           HB       THR   5  -4.378 -10.525  -2.866
   43    HG1  THR   5           HG1      THR   5  -2.546  -9.786  -3.862
   44   1HG2  THR   5          1HG2      THR   5  -6.215  -8.881  -2.987
   45   2HG2  THR   5          2HG2      THR   5  -5.046  -7.546  -3.129
   46   3HG2  THR   5          3HG2      THR   5  -5.213  -8.728  -4.449
   47    H    TYR   6           HN       TYR   6  -5.428 -10.240   0.596
   48    HA   TYR   6           HA       TYR   6  -3.579 -12.486   0.940
   49   1HB   TYR   6          2HB       TYR   6  -3.025 -11.056   2.796
   50   2HB   TYR   6          3HB       TYR   6  -4.642 -10.385   2.872
   51    HD1  TYR   6           HD1      TYR   6  -6.097 -11.095   4.551
   52    HD2  TYR   6           HD2      TYR   6  -2.820 -13.612   3.440
   53    HE1  TYR   6           HE1      TYR   6  -6.660 -12.683   6.456
   54    HE2  TYR   6           HE2      TYR   6  -3.395 -15.191   5.348
   55    HH   TYR   6           HH       TYR   6  -5.405 -15.779   6.651
   56    H    ASN   7           HN       ASN   7  -4.678 -14.355   0.653
   57    HA   ASN   7           HA       ASN   7  -6.242 -15.859   0.793
   58   1HB   ASN   7          2HB       ASN   7  -6.623 -14.825   3.161
   59   2HB   ASN   7          3HB       ASN   7  -7.986 -13.981   2.454
   60   1HD2  ASN   7          1HD2      ASN   7  -8.393 -15.675   4.509
   61   2HD2  ASN   7          2HD2      ASN   7  -9.223 -17.110   4.004
   62    H    GLY   8           HN       GLY   8  -6.239 -13.352  -1.045
   63   1HA   GLY   8          1HA       GLY   8  -7.452 -13.030  -2.980
   64   2HA   GLY   8          2HA       GLY   8  -8.818 -13.885  -2.291
   65    H    ILE   9           HN       ILE   9  -7.690 -11.808   0.117
   66    HA   ILE   9           HA       ILE   9  -9.808  -9.913  -0.511
   67    HB   ILE   9           HB       ILE   9  -8.212 -10.307   2.021
   68   1HG1  ILE   9          2HG1      ILE   9  -9.554 -12.301   1.365
   69   2HG1  ILE   9          3HG1      ILE   9 -10.046 -11.575   2.882
   70   1HG2  ILE   9          1HG2      ILE   9  -9.041  -8.282   2.495
   71   2HG2  ILE   9          2HG2      ILE   9 -10.231  -8.345   1.173
   72   3HG2  ILE   9          3HG2      ILE   9 -10.583  -9.141   2.726
   73   1HD1  ILE   9          1HD1      ILE   9 -11.396 -11.122   0.180
   74   2HD1  ILE   9          2HD1      ILE   9 -12.022 -12.131   1.507
   75   3HD1  ILE   9          3HD1      ILE   9 -11.892 -10.368   1.715
   76    H    THR  10           HN       THR  10  -9.235  -8.204  -1.743
   77    HA   THR  10           HA       THR  10  -6.496  -7.319  -1.788
   78    HB   THR  10           HB       THR  10  -9.023  -6.201  -3.112
   79    HG1  THR  10           HG1      THR  10  -8.360  -8.548  -3.446
   80   1HG2  THR  10          1HG2      THR  10  -6.666  -4.918  -3.092
   81   2HG2  THR  10          2HG2      THR  10  -6.227  -6.174  -4.275
   82   3HG2  THR  10          3HG2      THR  10  -7.590  -5.076  -4.605
   83    H    TYR  11           HN       TYR  11  -5.572  -5.590  -0.811
   84    HA   TYR  11           HA       TYR  11  -7.368  -3.793   0.651
   85   1HB   TYR  11          2HB       TYR  11  -5.006  -5.519   1.539
   86   2HB   TYR  11          3HB       TYR  11  -5.285  -4.002   2.369
   87    HD1  TYR  11           HD1      TYR  11  -5.564  -7.186   3.079
   88    HD2  TYR  11           HD2      TYR  11  -8.243  -3.900   2.508
   89    HE1  TYR  11           HE1      TYR  11  -7.280  -8.316   4.577
   90    HE2  TYR  11           HE2      TYR  11  -9.949  -5.040   4.008
   91    HH   TYR  11           HH       TYR  11  -9.741  -8.267   4.845
   92    H    GLU  12           HN       GLU  12  -7.041  -1.997  -0.654
   93    HA   GLU  12           HA       GLU  12  -4.352  -1.380  -1.440
   94   1HB   GLU  12          2HB       GLU  12  -7.089  -0.258  -2.059
   95   2HB   GLU  12          3HB       GLU  12  -5.671   0.713  -2.406
   96   1HG   GLU  12          2HG       GLU  12  -4.816  -1.597  -3.516
   97   2HG   GLU  12          3HG       GLU  12  -6.540  -1.895  -3.641
   98    H    GLY  13           HN       GLY  13  -3.458  -1.052   0.739
   99   1HA   GLY  13          1HA       GLY  13  -4.496   0.815   2.567
  100   2HA   GLY  13          2HA       GLY  13  -2.857   0.197   2.508
  101    H    ARG  14           HN       ARG  14  -1.196   1.516   1.797
  102    HA   ARG  14           HA       ARG  14  -2.070   4.034   0.623
  103   1HB   ARG  14          2HB       ARG  14   0.008   3.405   2.730
  104   2HB   ARG  14          3HB       ARG  14   0.290   4.778   1.678
  105   1HG   ARG  14          2HG       ARG  14  -2.208   5.426   2.296
  106   2HG   ARG  14          3HG       ARG  14  -1.968   4.342   3.653
  107   1HD   ARG  14          2HD       ARG  14   0.377   5.928   3.600
  108   2HD   ARG  14          3HD       ARG  14  -0.916   7.054   3.240
  109    HE   ARG  14           HE       ARG  14  -1.913   5.580   5.375
  110   1HH1  ARG  14          2HH2      ARG  14   1.008   7.464   4.831
  111   2HH1  ARG  14          1HH2      ARG  14   1.188   7.904   6.497
  112   1HH2  ARG  14          2HH1      ARG  14  -1.676   6.159   7.572
  113   2HH2  ARG  14          1HH1      ARG  14  -0.349   7.156   8.067