*HEADER    HORMONE                                 14-OCT-13   2MFM              
*TITLE     SOLUTION STRUCTURE OF THE C-TERMINALLY ENCODED PEPTIDE OF THE PLANT   
*TITLE    2 PARASITIC NEMATODE MELOIDOGYNE HAPLA - CEP11                         
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: CEP11;                                                     
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 ORGANISM_SCIENTIFIC: MELOIDOGYNE HAPLA;                              
*SOURCE   4 ORGANISM_TAXID: 6305;                                                
*SOURCE   5 OTHER_DETAILS: SYNTHETIC PEPTIDE WITH MODIFICATION OF HYDROXY-       
*SOURCE   6 PROLINE AT POSITIONS 4 AND 11                                        
*KEYWDS    CEP, MELOIDOGYNE, ROOT-KNOT NEMATODE, CLE, HORMONE                    
*EXPDTA    SOLUTION NMR                                                          
*NUMMDL    10                                                                    
*AUTHOR    B.G.BOBAY, P.DIGENNARO, D.MCK. BIRD                                   
*REVDAT   1   11-DEC-13 2MFM    0                                                


assign (resid    5 and name   HN) (resid   11 and name  HG1) 2.144 0.344 3.856 weight 1.000 ! spec=noesy_150ms, no=25, id=25, vol=8.619064e+02
    or (resid    5 and name   HN) (resid    4 and name  HG1)
assign (resid    7 and name  HD2) (resid    6 and name   HA) 2.702 0.913 0.913 weight 1.000 ! spec=noesy_150ms, no=30, id=30, vol=2.147730e+02
    or (resid    4 and name  HD2) (resid    2 and name   HA)
assign (resid   10 and name  HB1) (resid   11 and name   HA) 3.098 1.200 1.200 weight 1.000 ! spec=noesy_150ms, no=31, id=31, vol=9.454786e+01
    or (resid    4 and name  HD1) (resid    2 and name   HA)
assign (resid    5 and name   HN) (resid    5 and name   HB) 3.359 1.411 1.411 weight 1.000 ! spec=noesy_150ms, no=39, id=39, vol=5.821659e+01
    or (resid    6 and name   HN) (resid    5 and name   HB)
assign (resid    4 and name  HD2) (resid    4 and name  HG2) 2.693 0.906 0.906 weight 1.000 ! spec=noesy_150ms, no=46, id=45, vol=2.195294e+02
    or (resid    7 and name  HD1) (resid    7 and name  HG1)
assign (resid    4 and name  HB2) (resid    4 and name   HA) 2.692 0.906 0.906 weight 1.000 ! spec=noesy_150ms, no=48, id=47, vol=2.196105e+02
    or (resid   11 and name  HB1) (resid    3 and name   HA)
assign (resid    4 and name  HG2) (resid    4 and name   HA) 2.654 0.880 0.880 weight 1.000 ! spec=noesy_150ms, no=75, id=70, vol=2.395995e+02
    or (resid    7 and name  HG1) (resid    4 and name   HA)
    or (resid    7 and name  HG1) (resid    6 and name   HA)
    or (resid   11 and name  HG2) (resid   11 and name   HA)
assign (resid    2 and name   HN) (resid    1 and name   HA) 2.776 0.963 0.963 weight 1.000 ! spec=noesy_150ms, no=0, id=0, vol=1.829901e+02
assign (resid    8 and name   HN) (resid    3 and name   HA) 2.563 0.763 3.437 weight 1.000 ! spec=noesy_150ms, no=1, id=1, vol=2.949728e+02
assign (resid   12 and name   HN) (resid    4 and name   HA) 2.115 0.315 3.885 weight 1.000 ! spec=noesy_150ms, no=2, id=2, vol=9.341024e+02
assign (resid    5 and name   HN) (resid    3 and name   HA) 1.992 0.192 4.008 weight 1.000 ! spec=noesy_150ms, no=3, id=3, vol=1.340216e+03
assign (resid    5 and name   HN) (resid   11 and name  HB2) 3.467 1.502 1.502 weight 1.000 ! spec=noesy_150ms, no=4, id=4, vol=4.820852e+01
assign (resid    6 and name   HN) (resid    5 and name   HA) 2.118 0.561 0.561 weight 1.000 ! spec=noesy_150ms, no=6, id=6, vol=9.259653e+02
assign (resid   15 and name   HN) (resid   12 and name  HA2) 2.226 0.619 0.619 weight 1.000 ! spec=noesy_150ms, no=7, id=7, vol=6.881417e+02
assign (resid    3 and name   HN) (resid    2 and name   HA) 2.168 0.587 0.587 weight 1.000 ! spec=noesy_150ms, no=8, id=8, vol=8.066393e+02
assign (resid   13 and name   HN) (resid    8 and name  HA2) 2.778 0.978 3.222 weight 1.000 ! spec=noesy_150ms, no=9, id=9, vol=1.819318e+02
assign (resid   12 and name   HN) (resid    7 and name  HG2) 2.723 0.923 3.277 weight 1.000 ! spec=noesy_150ms, no=15, id=15, vol=2.052786e+02
assign (resid   14 and name   HN) (resid   13 and name   HA) 4.037 2.037 2.037 weight 1.000 ! spec=noesy_150ms, no=19, id=19, vol=1.933904e+01
assign (resid   11 and name  HB1) (resid    5 and name   HN) 2.560 0.819 0.819 weight 1.000 ! spec=noesy_150ms, no=21, id=21, vol=2.973621e+02
assign (resid   11 and name  HB1) (resid    8 and name   HN) 2.510 0.710 3.490 weight 1.000 ! spec=noesy_150ms, no=22, id=22, vol=3.342346e+02
assign (resid   12 and name   HN) (resid    7 and name  HB2) 3.103 1.204 1.204 weight 1.000 ! spec=noesy_150ms, no=23, id=23, vol=9.372676e+01
assign (resid   11 and name  HG1) (resid    8 and name   HN) 2.534 0.734 3.466 weight 1.000 ! spec=noesy_150ms, no=24, id=24, vol=3.162879e+02
assign (resid   15 and name   HN) (resid    7 and name  HG2) 3.240 1.440 2.760 weight 1.000 ! spec=noesy_150ms, no=27, id=27, vol=7.229418e+01
assign (resid    9 and name  HB2) (resid   10 and name   HN) 3.980 1.980 1.980 weight 1.000 ! spec=noesy_150ms, no=32, id=32, vol=2.104151e+01
assign (resid    9 and name  HB1) (resid   10 and name   HN) 3.621 1.639 1.639 weight 1.000 ! spec=noesy_150ms, no=33, id=33, vol=3.709431e+01
assign (resid    3 and name   HN) (resid    2 and name  HB2) 4.899 3.000 3.000 weight 1.000 ! spec=noesy_150ms, no=34, id=34, vol=6.049479e+00
assign (resid   11 and name  HG1) (resid   11 and name   HA) 2.537 0.804 0.804 weight 1.000 ! spec=noesy_150ms, no=35, id=35, vol=3.141153e+02
assign (resid    8 and name   HN) (resid    8 and name  HA2) 2.540 0.806 0.806 weight 1.000 ! spec=noesy_150ms, no=37, id=37, vol=3.115674e+02
assign (resid   12 and name   HN) (resid   12 and name  HA2) 2.233 0.623 0.623 weight 1.000 ! spec=noesy_150ms, no=38, id=38, vol=6.749658e+02
assign (resid    6 and name   HN) (resid    6 and name  HB2) 2.130 0.330 3.870 weight 1.000 ! spec=noesy_150ms, no=40, id=40, vol=8.963402e+02
    or (resid    6 and name   HN) (resid    6 and name  HB1)
    or (resid    6 and name   HN) (resid    6 and name  HB3)
assign (resid    3 and name   HN) (resid    3 and name  HG1) 2.211 0.611 0.611 weight 1.000 ! spec=noesy_150ms, no=41, id=41, vol=7.156642e+02
assign (resid   15 and name   HN) (resid   15 and name  HB2) 2.801 0.981 0.981 weight 1.000 ! spec=noesy_150ms, no=44, id=43, vol=1.730948e+02
assign (resid    1 and name   HA) (resid    1 and name  HB2) 2.295 0.658 0.658 weight 1.000 ! spec=noesy_150ms, no=45, id=44, vol=5.728358e+02
    or (resid    1 and name   HA) (resid    1 and name  HB1)
    or (resid    1 and name   HA) (resid    1 and name  HB3)
assign (resid    7 and name  HD2) (resid    7 and name  HG1) 2.875 1.033 1.033 weight 1.000 ! spec=noesy_150ms, no=47, id=46, vol=1.480574e+02
assign (resid    7 and name  HB2) (resid    7 and name   HA) 4.561 2.600 2.600 weight 1.000 ! spec=noesy_150ms, no=49, id=48, vol=9.296154e+00
assign (resid    7 and name  HB2) (resid    7 and name  HG2) 1.853 0.429 0.429 weight 1.000 ! spec=noesy_150ms, no=51, id=49, vol=2.068820e+03
assign (resid   13 and name   HN) (resid   13 and name   HB) 2.744 0.941 0.941 weight 1.000 ! spec=noesy_150ms, no=52, id=50, vol=1.960787e+02
assign (resid   13 and name   HB) (resid   13 and name HG12) 2.506 0.785 0.785 weight 1.000 ! spec=noesy_150ms, no=53, id=51, vol=3.378089e+02
    or (resid   13 and name   HB) (resid   13 and name HG11)
    or (resid   13 and name   HB) (resid   13 and name HG13)
assign (resid    3 and name  HB2) (resid    3 and name   HN) 2.781 0.967 0.967 weight 1.000 ! spec=noesy_150ms, no=56, id=54, vol=1.806522e+02
    or (resid    3 and name  HB1) (resid    3 and name   HN)
assign (resid    6 and name  HB2) (resid    6 and name   HA) 3.241 1.313 1.313 weight 1.000 ! spec=noesy_150ms, no=58, id=56, vol=7.222762e+01
    or (resid    6 and name  HB1) (resid    6 and name   HA)
    or (resid    6 and name  HB3) (resid    6 and name   HA)
assign (resid    5 and name HG21) (resid    5 and name   HB) 2.817 0.992 0.992 weight 1.000 ! spec=noesy_150ms, no=59, id=57, vol=1.672643e+02
    or (resid    5 and name HG22) (resid    5 and name   HB)
    or (resid    5 and name HG23) (resid    5 and name   HB)
assign (resid    5 and name   HA) (resid    5 and name HG21) 3.709 1.719 1.719 weight 1.000 ! spec=noesy_150ms, no=60, id=58, vol=3.214393e+01
    or (resid    5 and name   HA) (resid    5 and name HG22)
    or (resid    5 and name   HA) (resid    5 and name HG23)
assign (resid    5 and name   HN) (resid    5 and name   HB) 4.017 2.017 2.017 weight 1.000 ! spec=noesy_150ms, no=62, id=60, vol=1.991116e+01
assign (resid    7 and name  HD1) (resid    7 and name  HD2) 2.351 0.691 0.691 weight 1.000 ! spec=noesy_150ms, no=65, id=63, vol=4.956292e+02
assign (resid   15 and name  HB1) (resid   15 and name   HN) 4.426 2.448 2.448 weight 1.000 ! spec=noesy_150ms, no=70, id=65, vol=1.113363e+01
assign (resid    2 and name  HB2) (resid    5 and name   HN) 3.634 1.651 1.651 weight 1.000 ! spec=noesy_150ms, no=72, id=67, vol=3.632649e+01
assign (resid    2 and name   HN) (resid    2 and name  HB2) 2.728 0.930 0.930 weight 1.000 ! spec=noesy_150ms, no=73, id=68, vol=2.030584e+02
assign (resid    7 and name  HD1) (resid    7 and name  HG1) 2.900 1.051 1.051 weight 1.000 ! spec=noesy_150ms, no=74, id=69, vol=1.407641e+02
assign (resid    7 and name  HG2) (resid    7 and name   HA) 3.194 1.275 1.275 weight 1.000 ! spec=noesy_150ms, no=76, id=71, vol=7.882263e+01
assign (resid    3 and name  HB2) (resid    3 and name   HA) 3.138 1.231 1.231 weight 1.000 ! spec=noesy_150ms, no=77, id=72, vol=8.766553e+01
    or (resid    3 and name  HB1) (resid    3 and name   HA)

  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1    H1   ALA   1           HT1      ALA   1   4.738  -4.647   6.056
    2    H2   ALA   1           HT2      ALA   1   5.445  -5.887   5.152
    3    H3   ALA   1           HT3      ALA   1   4.179  -6.234   6.216
    4    HA   ALA   1           HA       ALA   1   3.435  -6.221   3.920
    5    HB1  ALA   1           HB1      ALA   1   1.521  -4.746   4.221
    6    HB2  ALA   1           HB2      ALA   1   2.343  -3.927   5.548
    7    HB3  ALA   1           HB3      ALA   1   1.870  -5.617   5.714
    8    H    PHE   2           HN       PHE   2   3.348  -5.244   1.949
    9    HA   PHE   2           HA       PHE   2   5.068  -2.897   1.603
   10    HB2  PHE   2           HB2      PHE   2   4.062  -4.934  -0.396
   11    HB3  PHE   2           HB1      PHE   2   5.079  -3.555  -0.798
   12    HD1  PHE   2           HD2      PHE   2   7.407  -3.468  -0.057
   13    HD2  PHE   2           HD1      PHE   2   4.959  -6.871   0.676
   14    HE1  PHE   2           HE2      PHE   2   9.411  -4.801   0.435
   15    HE2  PHE   2           HE1      PHE   2   6.963  -8.211   1.168
   16    HZ   PHE   2           HZ       PHE   2   9.194  -7.172   1.057
   17    H    ARG   3           HN       ARG   3   3.668  -1.286   2.165
   18    HA   ARG   3           HA       ARG   3   0.966  -1.167   1.335
   19    HB2  ARG   3           HB2      ARG   3   2.751   0.994   2.450
   20    HB3  ARG   3           HB1      ARG   3   1.007   1.111   2.276
   21    HG2  ARG   3           HG2      ARG   3   0.654  -0.610   3.882
   22    HG3  ARG   3           HG1      ARG   3   2.378  -0.991   3.932
   23    HD2  ARG   3           HD2      ARG   3   1.127   1.614   4.782
   24    HD3  ARG   3           HD1      ARG   3   1.672   0.340   5.870
   25    HE   ARG   3           HE       ARG   3   3.935   0.769   4.730
   26   HH11  ARG   3          HH11      ARG   3   1.522   3.227   5.376
   27   HH12  ARG   3          HH12      ARG   3   2.678   4.514   5.506
   28   HH21  ARG   3          HH21      ARG   3   5.460   2.450   4.910
   29   HH22  ARG   3          HH22      ARG   3   4.926   4.067   5.239
   30    HA   HZP   4           HA       HZP   4   2.275   2.129  -1.857
   31    HB   HZP   4           HB2      HZP   4   4.844   2.646  -2.396
   32    HBA  HZP   4           HB1      HZP   4   4.068   3.329  -0.949
   33    HG   HZP   4           HG3      HZP   4   5.917   2.255  -0.004
   34    HD   HZP   4           HD3      HZP   4   4.186   1.424   1.271
   35    HDA  HZP   4           HD2      HZP   4   4.719  -0.117   0.567
   36   HOD1  HZP   4          HG2       HZP   4   6.910   0.618  -0.953
   37    H    THR   5           HN       THR   5   3.078  -1.011  -1.774
   38    HA   THR   5           HA       THR   5   4.261  -1.135  -4.457
   39    HB   THR   5           HB       THR   5   3.867  -3.404  -2.501
   40    HG1  THR   5           HG1      THR   5   5.407  -1.323  -2.173
   41   HG21  THR   5          HG21      THR   5   4.267  -4.068  -4.833
   42   HG22  THR   5          HG22      THR   5   5.641  -4.478  -3.806
   43   HG23  THR   5          HG23      THR   5   5.720  -3.071  -4.866
   44    H    ALA   6           HN       ALA   6   2.525  -0.773  -5.763
   45    HA   ALA   6           HA       ALA   6   0.499  -0.981  -6.761
   46    HB1  ALA   6           HB1      ALA   6   1.381  -3.179  -7.381
   47    HB2  ALA   6           HB2      ALA   6  -0.359  -3.244  -7.107
   48    HB3  ALA   6           HB3      ALA   6   0.750  -3.861  -5.883
   49    HA   PRO   7           HA       PRO   7  -1.215  -0.455  -2.435
   50    HB2  PRO   7           HB2      PRO   7  -2.623   1.827  -3.137
   51    HB3  PRO   7           HB1      PRO   7  -1.006   1.798  -2.430
   52    HG2  PRO   7           HG2      PRO   7  -1.827   2.076  -5.284
   53    HG3  PRO   7           HG1      PRO   7  -0.524   2.898  -4.406
   54    HD2  PRO   7           HD2      PRO   7  -0.006   0.876  -6.071
   55    HD3  PRO   7           HD1      PRO   7   0.899   1.071  -4.556
   56    H    GLY   8           HN       GLY   8  -2.537  -2.290  -2.649
   57    HA2  GLY   8           HA2      GLY   8  -5.075  -1.925  -4.061
   58    HA3  GLY   8           HA1      GLY   8  -4.449  -3.441  -3.433
   59    H    HIS   9           HN       HIS   9  -6.043  -4.115  -2.141
   60    HA   HIS   9           HA       HIS   9  -7.738  -2.347  -0.698
   61    HB2  HIS   9           HB2      HIS   9  -8.480  -4.531  -1.594
   62    HB3  HIS   9           HB1      HIS   9  -7.436  -5.346  -0.438
   63    HD1  HIS   9           HD1      HIS   9 -10.537  -3.181  -0.555
   64    HD2  HIS   9           HD2      HIS   9  -8.541  -5.750   2.035
   65    HE1  HIS   9           HE1      HIS   9 -12.081  -3.505   1.402
   66    HE2  HIS   9           HE2      HIS   9 -10.807  -4.969   3.006
   67    H    SER  10           HN       SER  10  -5.108  -4.521   0.293
   68    HA   SER  10           HA       SER  10  -5.349  -3.536   3.021
   69    HB2  SER  10           HB2      SER  10  -3.478  -5.650   1.939
   70    HB3  SER  10           HB1      SER  10  -3.785  -5.289   3.634
   71    HG   SER  10           HG       SER  10  -6.074  -5.777   3.050
   72    HA   HZP  11           HA       HZP  11  -0.686  -2.324   1.844
   73    HB   HZP  11           HB2      HZP  11  -1.228  -1.664  -1.006
   74    HBA  HZP  11           HB1      HZP  11   0.234  -2.354  -0.272
   75    HG   HZP  11           HG3      HZP  11  -0.591  -4.496  -0.297
   76    HD   HZP  11           HD3      HZP  11  -2.733  -4.955   0.401
   77    HDA  HZP  11           HD2      HZP  11  -3.441  -3.694  -0.626
   78   HOD1  HZP  11          HG2       HZP  11  -1.144  -4.749  -2.329
   79    H    GLY  12           HN       GLY  12  -2.862  -0.711  -0.497
   80    HA2  GLY  12           HA2      GLY  12  -2.148   1.847   0.740
   81    HA3  GLY  12           HA1      GLY  12  -2.880   1.634  -0.842
   82    H    VAL  13           HN       VAL  13  -4.569  -0.381   1.022
   83    HA   VAL  13           HA       VAL  13  -6.709  -0.393   1.773
   84    HB   VAL  13           HB       VAL  13  -6.212   2.383   2.856
   85   HG11  VAL  13          HG11      VAL  13  -7.896   0.088   3.855
   86   HG12  VAL  13          HG12      VAL  13  -8.493   1.547   3.067
   87   HG13  VAL  13          HG13      VAL  13  -7.717   1.653   4.647
   88   HG21  VAL  13          HG21      VAL  13  -5.286   1.335   4.869
   89   HG22  VAL  13          HG22      VAL  13  -4.291   1.004   3.450
   90   HG23  VAL  13          HG23      VAL  13  -5.369  -0.241   4.082
   91    H    GLY  14           HN       GLY  14  -6.416   0.293  -0.861
   92    HA2  GLY  14           HA2      GLY  14  -7.877   0.957  -2.535
   93    HA3  GLY  14           HA1      GLY  14  -8.864   1.752  -1.319
   94    H    HIS  15           HN       HIS  15  -5.583   2.605  -1.148
   95    HA   HIS  15           HA       HIS  15  -6.080   5.012  -2.767
   96    HB2  HIS  15           HB2      HIS  15  -6.118   5.577  -0.377
   97    HB3  HIS  15           HB1      HIS  15  -4.537   4.833  -0.167
   98    HD1  HIS  15           HD1      HIS  15  -2.593   6.358  -0.367
   99    HD2  HIS  15           HD2      HIS  15  -5.990   7.920  -2.179
  100    HE1  HIS  15           HE1      HIS  15  -1.958   8.676  -1.105
  101    HE2  HIS  15           HE2      HIS  15  -4.013   9.587  -2.246
  Start of MODEL    2
    1    H1   ALA   1           HT1      ALA   1   1.548  -6.516  -0.191
    2    H2   ALA   1           HT2      ALA   1   2.355  -7.847  -0.848
    3    H3   ALA   1           HT3      ALA   1   2.927  -6.282  -1.136
    4    HA   ALA   1           HA       ALA   1   2.831  -7.633   1.492
    5    HB1  ALA   1           HB1      ALA   1   5.232  -7.763   1.363
    6    HB2  ALA   1           HB2      ALA   1   5.230  -6.930  -0.189
    7    HB3  ALA   1           HB3      ALA   1   4.532  -8.542  -0.055
    8    H    PHE   2           HN       PHE   2   4.421  -4.922  -0.225
    9    HA   PHE   2           HA       PHE   2   4.564  -3.431   2.250
   10    HB2  PHE   2           HB2      PHE   2   5.382  -2.651  -0.556
   11    HB3  PHE   2           HB1      PHE   2   5.711  -1.716   0.895
   12    HD1  PHE   2           HD1      PHE   2   7.086  -2.887   2.737
   13    HD2  PHE   2           HD2      PHE   2   6.912  -4.213  -1.301
   14    HE1  PHE   2           HE1      PHE   2   9.184  -4.125   3.057
   15    HE2  PHE   2           HE2      PHE   2   9.011  -5.454  -0.987
   16    HZ   PHE   2           HZ       PHE   2  10.161  -5.390   1.185
   17    H    ARG   3           HN       ARG   3   3.783  -1.196   2.372
   18    HA   ARG   3           HA       ARG   3   1.049  -1.050   1.596
   19    HB2  ARG   3           HB2      ARG   3   2.841   0.943   2.972
   20    HB3  ARG   3           HB1      ARG   3   1.131   1.215   2.676
   21    HG2  ARG   3           HG2      ARG   3   0.571  -0.715   4.041
   22    HG3  ARG   3           HG1      ARG   3   2.286  -1.040   4.303
   23    HD2  ARG   3           HD2      ARG   3   0.859   1.487   5.120
   24    HD3  ARG   3           HD1      ARG   3   1.209   0.135   6.198
   25    HE   ARG   3           HE       ARG   3   3.646   0.645   5.441
   26   HH11  ARG   3          HH11      ARG   3   1.126   2.999   6.048
   27   HH12  ARG   3          HH12      ARG   3   2.227   4.231   6.567
   28   HH21  ARG   3          HH21      ARG   3   5.099   2.271   6.116
   29   HH22  ARG   3          HH22      ARG   3   4.489   3.818   6.608
   30    HA   HZP   4           HA       HZP   4   2.341   2.382  -1.400
   31    HB   HZP   4           HB2      HZP   4   4.859   3.199  -1.698
   32    HBA  HZP   4           HB1      HZP   4   3.937   3.672  -0.254
   33    HG   HZP   4           HG3      HZP   4   5.804   2.708   0.747
   34    HD   HZP   4           HD3      HZP   4   4.197   1.487   1.817
   35    HDA  HZP   4           HD2      HZP   4   4.865   0.127   0.891
   36   HOD1  HZP   4          HG2       HZP   4   7.069   1.292  -0.260
   37    H    THR   5           HN       THR   5   2.876  -0.628  -1.689
   38    HA   THR   5           HA       THR   5   4.210  -0.458  -4.314
   39    HB   THR   5           HB       THR   5   4.493  -2.749  -2.359
   40    HG1  THR   5           HG1      THR   5   5.680  -0.539  -2.138
   41   HG21  THR   5          HG21      THR   5   5.768  -2.252  -5.054
   42   HG22  THR   5          HG22      THR   5   4.573  -3.493  -4.679
   43   HG23  THR   5          HG23      THR   5   6.181  -3.571  -3.959
   44    H    ALA   6           HN       ALA   6   2.677  -0.767  -5.773
   45    HA   ALA   6           HA       ALA   6   0.713  -1.373  -6.755
   46    HB1  ALA   6           HB1      ALA   6   0.278  -3.786  -6.857
   47    HB2  ALA   6           HB2      ALA   6   1.437  -4.049  -5.554
   48    HB3  ALA   6           HB3      ALA   6   1.987  -3.429  -7.110
   49    HA   PRO   7           HA       PRO   7  -1.141  -1.018  -2.497
   50    HB2  PRO   7           HB2      PRO   7  -2.410   1.434  -3.438
   51    HB3  PRO   7           HB1      PRO   7  -1.304   1.198  -2.085
   52    HG2  PRO   7           HG2      PRO   7  -0.598   2.508  -4.339
   53    HG3  PRO   7           HG1      PRO   7   0.558   1.572  -3.374
   54    HD2  PRO   7           HD2      PRO   7  -0.832   0.826  -5.919
   55    HD3  PRO   7           HD1      PRO   7   0.848   0.529  -5.423
   56    H    GLY   8           HN       GLY   8  -2.634  -2.589  -2.523
   57    HA2  GLY   8           HA2      GLY   8  -5.105  -2.139  -4.044
   58    HA3  GLY   8           HA1      GLY   8  -4.613  -3.658  -3.310
   59    H    HIS   9           HN       HIS   9  -6.353  -4.064  -2.053
   60    HA   HIS   9           HA       HIS   9  -7.794  -2.067  -0.657
   61    HB2  HIS   9           HB2      HIS   9  -7.783  -5.070  -0.448
   62    HB3  HIS   9           HB1      HIS   9  -8.820  -4.061   0.550
   63    HD1  HIS   9           HD1      HIS   9  -8.948  -5.951  -2.424
   64    HD2  HIS   9           HD2      HIS   9 -10.413  -2.230  -1.298
   65    HE1  HIS   9           HE1      HIS   9 -10.816  -5.444  -4.026
   66    HE2  HIS   9           HE2      HIS   9 -11.820  -3.300  -3.180
   67    H    SER  10           HN       SER  10  -5.241  -4.308   0.363
   68    HA   SER  10           HA       SER  10  -5.495  -3.388   3.099
   69    HB2  SER  10           HB2      SER  10  -3.541  -5.365   1.902
   70    HB3  SER  10           HB1      SER  10  -3.682  -4.988   3.614
   71    HG   SER  10           HG       SER  10  -5.809  -5.980   2.014
   72    HA   HZP  11           HA       HZP  11  -0.913  -1.858   2.166
   73    HB   HZP  11           HB2      HZP  11  -1.217  -1.270  -0.728
   74    HBA  HZP  11           HB1      HZP  11   0.189  -1.916   0.135
   75    HG   HZP  11           HG3      HZP  11  -0.624  -4.076   0.137
   76    HD   HZP  11           HD3      HZP  11  -2.858  -4.538   0.487
   77    HDA  HZP  11           HD2      HZP  11  -3.399  -3.217  -0.564
   78   HOD1  HZP  11          HG2       HZP  11  -0.927  -4.437  -1.938
   79    H    GLY  12           HN       GLY  12  -2.952  -0.398  -0.381
   80    HA2  GLY  12           HA2      GLY  12  -2.389   2.236   0.732
   81    HA3  GLY  12           HA1      GLY  12  -3.134   1.902  -0.825
   82    H    VAL  13           HN       VAL  13  -4.563   0.034   1.555
   83    HA   VAL  13           HA       VAL  13  -6.702  -0.015   2.340
   84    HB   VAL  13           HB       VAL  13  -6.471   2.971   2.743
   85   HG11  VAL  13          HG11      VAL  13  -7.881   2.549   4.694
   86   HG12  VAL  13          HG12      VAL  13  -7.898   0.827   4.314
   87   HG13  VAL  13          HG13      VAL  13  -8.653   1.981   3.213
   88   HG21  VAL  13          HG21      VAL  13  -4.416   1.967   3.576
   89   HG22  VAL  13          HG22      VAL  13  -5.352   0.801   4.512
   90   HG23  VAL  13          HG23      VAL  13  -5.428   2.516   4.914
   91    H    GLY  14           HN       GLY  14  -6.465   0.060  -0.355
   92    HA2  GLY  14           HA2      GLY  14  -8.543   0.322  -1.766
   93    HA3  GLY  14           HA1      GLY  14  -8.464   2.017  -1.294
   94    H    HIS  15           HN       HIS  15  -5.908   2.687  -1.491
   95    HA   HIS  15           HA       HIS  15  -4.262   1.839  -3.464
   96    HB2  HIS  15           HB2      HIS  15  -6.175   2.168  -5.051
   97    HB3  HIS  15           HB1      HIS  15  -6.148   3.886  -4.661
   98    HD1  HIS  15           HD1      HIS  15  -4.772   5.270  -6.191
   99    HD2  HIS  15           HD2      HIS  15  -3.528   1.305  -6.145
  100    HE1  HIS  15           HE1      HIS  15  -2.918   5.126  -7.874
  101    HE2  HIS  15           HE2      HIS  15  -2.296   2.688  -7.953
  Start of MODEL    3
    1    H1   ALA   1           HT1      ALA   1   1.419  -4.780   4.727
    2    H2   ALA   1           HT2      ALA   1   2.382  -5.316   6.006
    3    H3   ALA   1           HT3      ALA   1   2.505  -6.050   4.486
    4    HA   ALA   1           HA       ALA   1   3.250  -3.269   5.156
    5    HB1  ALA   1           HB1      ALA   1   4.971  -5.607   4.340
    6    HB2  ALA   1           HB2      ALA   1   4.828  -4.966   5.977
    7    HB3  ALA   1           HB3      ALA   1   5.527  -3.972   4.698
    8    H    PHE   2           HN       PHE   2   4.842  -2.590   3.233
    9    HA   PHE   2           HA       PHE   2   4.999  -1.868   1.089
   10    HB2  PHE   2           HB2      PHE   2   3.774  -4.571   0.510
   11    HB3  PHE   2           HB1      PHE   2   4.434  -3.497  -0.715
   12    HD1  PHE   2           HD2      PHE   2   6.882  -2.895  -0.589
   13    HD2  PHE   2           HD1      PHE   2   5.147  -6.043   1.688
   14    HE1  PHE   2           HE2      PHE   2   9.112  -3.877  -0.258
   15    HE2  PHE   2           HE1      PHE   2   7.374  -7.030   2.022
   16    HZ   PHE   2           HZ       PHE   2   9.357  -5.949   1.050
   17    H    ARG   3           HN       ARG   3   3.260  -0.399   1.999
   18    HA   ARG   3           HA       ARG   3   0.551  -0.820   1.254
   19    HB2  ARG   3           HB2      ARG   3   1.934   1.710   2.143
   20    HB3  ARG   3           HB1      ARG   3   0.195   1.505   1.998
   21    HG2  ARG   3           HG2      ARG   3   0.296  -0.283   3.685
   22    HG3  ARG   3           HG1      ARG   3   2.023   0.015   3.868
   23    HD2  ARG   3           HD2      ARG   3   0.852   1.152   5.629
   24    HD3  ARG   3           HD1      ARG   3   1.500   2.352   4.512
   25    HE   ARG   3           HE       ARG   3  -0.984   2.024   3.572
   26   HH11  ARG   3          HH11      ARG   3   0.188   2.525   6.833
   27   HH12  ARG   3          HH12      ARG   3  -1.240   3.358   7.355
   28   HH21  ARG   3          HH21      ARG   3  -2.856   3.141   4.240
   29   HH22  ARG   3          HH22      ARG   3  -2.979   3.690   5.889
   30    HA   HZP   4           HA       HZP   4   1.275   2.292  -2.278
   31    HB   HZP   4           HB2      HZP   4   3.728   3.148  -2.935
   32    HBA  HZP   4           HB1      HZP   4   2.862   3.858  -1.553
   33    HG   HZP   4           HG3      HZP   4   4.852   3.198  -0.525
   34    HD   HZP   4           HD3      HZP   4   3.310   2.228   0.863
   35    HDA  HZP   4           HD2      HZP   4   4.075   0.730   0.293
   36   HOD1  HZP   4          HG2       HZP   4   6.096   1.596  -1.266
   37    H    THR   5           HN       THR   5   2.739  -0.629  -1.854
   38    HA   THR   5           HA       THR   5   3.887  -0.812  -4.546
   39    HB   THR   5           HB       THR   5   3.913  -2.945  -2.416
   40    HG1  THR   5           HG1      THR   5   5.022  -0.583  -2.213
   41   HG21  THR   5          HG21      THR   5   4.497  -3.669  -4.685
   42   HG22  THR   5          HG22      THR   5   5.900  -3.726  -3.616
   43   HG23  THR   5          HG23      THR   5   5.724  -2.404  -4.771
   44    H    ALA   6           HN       ALA   6   2.332  -1.168  -6.026
   45    HA   ALA   6           HA       ALA   6   0.420  -1.918  -7.022
   46    HB1  ALA   6           HB1      ALA   6   0.070  -4.351  -6.957
   47    HB2  ALA   6           HB2      ALA   6   1.217  -4.477  -5.623
   48    HB3  ALA   6           HB3      ALA   6   1.768  -3.946  -7.213
   49    HA   PRO   7           HA       PRO   7  -1.428  -1.076  -2.807
   50    HB2  PRO   7           HB2      PRO   7  -3.153   0.875  -3.709
   51    HB3  PRO   7           HB1      PRO   7  -1.515   1.167  -3.121
   52    HG2  PRO   7           HG2      PRO   7  -2.512   0.913  -5.922
   53    HG3  PRO   7           HG1      PRO   7  -1.322   2.047  -5.253
   54    HD2  PRO   7           HD2      PRO   7  -0.560  -0.100  -6.658
   55    HD3  PRO   7           HD1      PRO   7   0.373   0.459  -5.254
   56    H    GLY   8           HN       GLY   8  -2.496  -3.034  -2.662
   57    HA2  GLY   8           HA2      GLY   8  -5.115  -3.251  -3.948
   58    HA3  GLY   8           HA1      GLY   8  -4.299  -4.509  -3.031
   59    H    HIS   9           HN       HIS   9  -6.053  -4.939  -1.718
   60    HA   HIS   9           HA       HIS   9  -7.503  -2.868  -0.397
   61    HB2  HIS   9           HB2      HIS   9  -8.621  -4.936  -0.984
   62    HB3  HIS   9           HB1      HIS   9  -7.496  -5.865   0.001
   63    HD1  HIS   9           HD1      HIS   9 -10.127  -3.157   0.477
   64    HD2  HIS   9           HD2      HIS   9  -8.372  -6.318   2.519
   65    HE1  HIS   9           HE1      HIS   9 -11.373  -3.330   2.648
   66    HE2  HIS   9           HE2      HIS   9 -10.164  -5.123   3.944
   67    H    SER  10           HN       SER  10  -5.027  -5.195   0.630
   68    HA   SER  10           HA       SER  10  -5.106  -4.235   3.336
   69    HB2  SER  10           HB2      SER  10  -3.142  -6.113   2.010
   70    HB3  SER  10           HB1      SER  10  -3.252  -5.797   3.738
   71    HG   SER  10           HG       SER  10  -5.450  -6.567   3.605
   72    HA   HZP  11           HA       HZP  11  -0.811  -2.208   1.965
   73    HB   HZP  11           HB2      HZP  11  -1.599  -1.761  -0.883
   74    HBA  HZP  11           HB1      HZP  11   0.013  -2.083  -0.202
   75    HG   HZP  11           HG3      HZP  11  -0.376  -4.364  -0.002
   76    HD   HZP  11           HD3      HZP  11  -2.438  -5.213   0.584
   77    HDA  HZP  11           HD2      HZP  11  -3.316  -4.051  -0.431
   78   HOD1  HZP  11          HG2       HZP  11  -0.867  -4.925  -2.011
   79    H    GLY  12           HN       GLY  12  -3.339  -1.123  -0.317
   80    HA2  GLY  12           HA2      GLY  12  -4.929   0.509   0.927
   81    HA3  GLY  12           HA1      GLY  12  -3.443   1.430   1.103
   82    H    VAL  13           HN       VAL  13  -6.057   0.644  -0.950
   83    HA   VAL  13           HA       VAL  13  -5.038   1.358  -3.460
   84    HB   VAL  13           HB       VAL  13  -7.846   1.864  -2.463
   85   HG11  VAL  13          HG11      VAL  13  -7.343   2.972  -4.574
   86   HG12  VAL  13          HG12      VAL  13  -8.482   1.648  -4.811
   87   HG13  VAL  13          HG13      VAL  13  -6.788   1.442  -5.255
   88   HG21  VAL  13          HG21      VAL  13  -7.215  -0.449  -2.057
   89   HG22  VAL  13          HG22      VAL  13  -6.681  -0.611  -3.729
   90   HG23  VAL  13          HG23      VAL  13  -8.388  -0.350  -3.372
   91    H    GLY  14           HN       GLY  14  -6.210   3.283  -0.784
   92    HA2  GLY  14           HA2      GLY  14  -5.333   5.716  -2.202
   93    HA3  GLY  14           HA1      GLY  14  -6.511   5.699  -0.894
   94    H    HIS  15           HN       HIS  15  -3.760   3.656  -0.730
   95    HA   HIS  15           HA       HIS  15  -1.919   3.557   0.567
   96    HB2  HIS  15           HB2      HIS  15  -1.436   5.822  -0.461
   97    HB3  HIS  15           HB1      HIS  15  -2.148   6.543   0.975
   98    HD1  HIS  15           HD1      HIS  15   1.007   5.560  -0.366
   99    HD2  HIS  15           HD2      HIS  15  -0.683   5.577   3.431
  100    HE1  HIS  15           HE1      HIS  15   2.941   5.455   1.236
  101    HE2  HIS  15           HE2      HIS  15   1.901   5.575   3.526
  Start of MODEL    4
    1    H1   ALA   1           HT1      ALA   1   2.998  -0.875   5.113
    2    H2   ALA   1           HT2      ALA   1   4.433   0.016   5.108
    3    H3   ALA   1           HT3      ALA   1   3.874  -0.683   6.543
    4    HA   ALA   1           HA       ALA   1   5.715  -1.919   5.604
    5    HB1  ALA   1           HB1      ALA   1   4.715  -4.108   5.756
    6    HB2  ALA   1           HB2      ALA   1   3.114  -3.434   5.467
    7    HB3  ALA   1           HB3      ALA   1   3.979  -3.042   6.951
    8    H    PHE   2           HN       PHE   2   2.822  -2.492   3.579
    9    HA   PHE   2           HA       PHE   2   4.539  -2.381   1.209
   10    HB2  PHE   2           HB2      PHE   2   3.343  -4.391   0.293
   11    HB3  PHE   2           HB1      PHE   2   4.395  -4.734   1.657
   12    HD1  PHE   2           HD1      PHE   2   3.394  -5.161   3.901
   13    HD2  PHE   2           HD2      PHE   2   1.014  -4.813   0.391
   14    HE1  PHE   2           HE1      PHE   2   1.521  -6.252   5.065
   15    HE2  PHE   2           HE2      PHE   2  -0.859  -5.903   1.549
   16    HZ   PHE   2           HZ       PHE   2  -0.610  -6.622   3.885
   17    H    ARG   3           HN       ARG   3   2.825  -0.408   2.168
   18    HA   ARG   3           HA       ARG   3   0.244  -0.507   1.039
   19    HB2  ARG   3           HB2      ARG   3   1.914   1.887   1.806
   20    HB3  ARG   3           HB1      ARG   3   0.214   1.953   1.370
   21    HG2  ARG   3           HG2      ARG   3  -0.284   0.448   3.268
   22    HG3  ARG   3           HG1      ARG   3   1.415   0.536   3.734
   23    HD2  ARG   3           HD2      ARG   3   0.101   2.098   5.037
   24    HD3  ARG   3           HD1      ARG   3   1.212   2.965   3.979
   25    HE   ARG   3           HE       ARG   3  -0.842   3.166   2.460
   26   HH11  ARG   3          HH11      ARG   3  -1.011   3.048   5.957
   27   HH12  ARG   3          HH12      ARG   3  -2.429   4.039   6.047
   28   HH21  ARG   3          HH21      ARG   3  -2.713   4.477   2.577
   29   HH22  ARG   3          HH22      ARG   3  -3.401   4.843   4.137
   30    HA   HZP   4           HA       HZP   4   1.862   1.991  -2.633
   31    HB   HZP   4           HB2      HZP   4   4.447   2.520  -3.026
   32    HBA  HZP   4           HB1      HZP   4   3.514   3.420  -1.811
   33    HG   HZP   4           HG3      HZP   4   5.245   2.643  -0.480
   34    HD   HZP   4           HD3      HZP   4   3.537   1.806   0.773
   35    HDA  HZP   4           HD2      HZP   4   4.149   0.226   0.242
   36   HOD1  HZP   4          HG2       HZP   4   6.460   0.966  -1.018
   37    H    THR   5           HN       THR   5   2.797  -1.076  -1.904
   38    HA   THR   5           HA       THR   5   4.136  -1.589  -4.448
   39    HB   THR   5           HB       THR   5   4.267  -3.955  -3.639
   40    HG1  THR   5           HG1      THR   5   2.428  -3.178  -1.944
   41   HG21  THR   5          HG21      THR   5   6.111  -2.397  -3.263
   42   HG22  THR   5          HG22      THR   5   5.948  -3.517  -1.910
   43   HG23  THR   5          HG23      THR   5   5.362  -1.860  -1.759
   44    H    ALA   6           HN       ALA   6   2.449  -1.074  -5.854
   45    HA   ALA   6           HA       ALA   6   0.528  -1.297  -7.045
   46    HB1  ALA   6           HB1      ALA   6  -0.295  -3.562  -7.463
   47    HB2  ALA   6           HB2      ALA   6   0.697  -4.174  -6.141
   48    HB3  ALA   6           HB3      ALA   6   1.463  -3.496  -7.578
   49    HA   PRO   7           HA       PRO   7  -1.464  -0.708  -2.863
   50    HB2  PRO   7           HB2      PRO   7  -2.675   1.571  -4.327
   51    HB3  PRO   7           HB1      PRO   7  -1.899   1.531  -2.740
   52    HG2  PRO   7           HG2      PRO   7  -0.657   2.598  -4.834
   53    HG3  PRO   7           HG1      PRO   7   0.229   1.645  -3.630
   54    HD2  PRO   7           HD2      PRO   7  -0.677   0.863  -6.369
   55    HD3  PRO   7           HD1      PRO   7   0.838   0.475  -5.529
   56    H    GLY   8           HN       GLY   8  -2.818  -2.471  -2.968
   57    HA2  GLY   8           HA2      GLY   8  -5.380  -2.077  -4.357
   58    HA3  GLY   8           HA1      GLY   8  -4.779  -3.604  -3.728
   59    H    HIS   9           HN       HIS   9  -6.097  -4.258  -2.153
   60    HA   HIS   9           HA       HIS   9  -7.535  -2.299  -0.558
   61    HB2  HIS   9           HB2      HIS   9  -7.675  -5.315  -0.394
   62    HB3  HIS   9           HB1      HIS   9  -8.823  -4.164   0.277
   63    HD1  HIS   9           HD1      HIS   9  -8.121  -6.137  -2.706
   64    HD2  HIS   9           HD2      HIS   9 -10.328  -2.740  -1.782
   65    HE1  HIS   9           HE1      HIS   9  -9.676  -5.793  -4.649
   66    HE2  HIS   9           HE2      HIS   9 -10.892  -3.644  -4.139
   67    H    SER  10           HN       SER  10  -5.564  -5.184   0.149
   68    HA   SER  10           HA       SER  10  -5.335  -4.671   2.896
   69    HB2  SER  10           HB2      SER  10  -3.564  -6.344   1.105
   70    HB3  SER  10           HB1      SER  10  -3.539  -6.376   2.865
   71    HG   SER  10           HG       SER  10  -5.833  -6.935   2.708
   72    HA   HZP  11           HA       HZP  11  -0.829  -2.906   1.767
   73    HB   HZP  11           HB2      HZP  11  -1.743  -1.560  -0.753
   74    HBA  HZP  11           HB1      HZP  11  -0.134  -2.201  -0.337
   75    HG   HZP  11           HG3      HZP  11  -0.777  -4.414  -0.681
   76    HD   HZP  11           HD3      HZP  11  -2.896  -5.169  -0.166
   77    HDA  HZP  11           HD2      HZP  11  -3.677  -3.703  -0.793
   78   HOD1  HZP  11          HG2       HZP  11  -1.419  -4.372  -2.727
   79    H    GLY  12           HN       GLY  12  -2.917  -0.566   0.056
   80    HA2  GLY  12           HA2      GLY  12  -2.865   1.062   2.520
   81    HA3  GLY  12           HA1      GLY  12  -2.360   1.743   0.983
   82    H    VAL  13           HN       VAL  13  -4.993  -0.457   0.846
   83    HA   VAL  13           HA       VAL  13  -7.116  -0.162   0.065
   84    HB   VAL  13           HB       VAL  13  -7.261   2.286   1.828
   85   HG11  VAL  13          HG11      VAL  13  -9.311   0.210   1.064
   86   HG12  VAL  13          HG12      VAL  13  -9.215   1.858   0.447
   87   HG13  VAL  13          HG13      VAL  13  -9.587   1.573   2.146
   88   HG21  VAL  13          HG21      VAL  13  -7.485  -0.594   2.697
   89   HG22  VAL  13          HG22      VAL  13  -7.859   0.810   3.697
   90   HG23  VAL  13          HG23      VAL  13  -6.207   0.536   3.145
   91    H    GLY  14           HN       GLY  14  -5.207   0.835  -1.614
   92    HA2  GLY  14           HA2      GLY  14  -5.710   2.038  -3.665
   93    HA3  GLY  14           HA1      GLY  14  -6.485   3.268  -2.681
   94    H    HIS  15           HN       HIS  15  -4.299   3.172  -0.677
   95    HA   HIS  15           HA       HIS  15  -1.841   3.853  -1.872
   96    HB2  HIS  15           HB2      HIS  15  -3.090   5.802  -2.720
   97    HB3  HIS  15           HB1      HIS  15  -3.578   6.207  -1.079
   98    HD1  HIS  15           HD1      HIS  15  -0.446   5.986  -3.203
   99    HD2  HIS  15           HD2      HIS  15  -1.819   7.802   0.277
  100    HE1  HIS  15           HE1      HIS  15   1.368   7.584  -2.511
  101    HE2  HIS  15           HE2      HIS  15   0.598   8.523  -0.303
  Start of MODEL    5
    1    H1   ALA   1           HT1      ALA   1   5.557  -5.971   5.084
    2    H2   ALA   1           HT2      ALA   1   4.455  -7.245   5.220
    3    H3   ALA   1           HT3      ALA   1   3.971  -5.666   5.577
    4    HA   ALA   1           HA       ALA   1   4.836  -6.606   2.914
    5    HB1  ALA   1           HB1      ALA   1   2.500  -6.461   2.267
    6    HB2  ALA   1           HB2      ALA   1   2.057  -5.984   3.905
    7    HB3  ALA   1           HB3      ALA   1   2.695  -7.599   3.601
    8    H    PHE   2           HN       PHE   2   5.237  -5.005   1.495
    9    HA   PHE   2           HA       PHE   2   5.279  -2.297   2.400
   10    HB2  PHE   2           HB2      PHE   2   5.709  -3.463  -0.358
   11    HB3  PHE   2           HB1      PHE   2   5.989  -1.778   0.068
   12    HD1  PHE   2           HD2      PHE   2   7.710  -1.285   1.875
   13    HD2  PHE   2           HD1      PHE   2   7.367  -5.060  -0.051
   14    HE1  PHE   2           HE2      PHE   2   9.998  -1.844   2.574
   15    HE2  PHE   2           HE1      PHE   2   9.656  -5.626   0.645
   16    HZ   PHE   2           HZ       PHE   2  10.978  -4.011   1.955
   17    H    ARG   3           HN       ARG   3   3.703  -0.874   2.361
   18    HA   ARG   3           HA       ARG   3   1.164  -1.642   1.272
   19    HB2  ARG   3           HB2      ARG   3   1.949   0.866   2.750
   20    HB3  ARG   3           HB1      ARG   3   0.304   0.394   2.344
   21    HG2  ARG   3           HG2      ARG   3   0.799  -1.743   3.669
   22    HG3  ARG   3           HG1      ARG   3   2.187  -0.860   4.307
   23    HD2  ARG   3           HD2      ARG   3   0.384  -0.577   5.839
   24    HD3  ARG   3           HD1      ARG   3   0.612   0.952   4.993
   25    HE   ARG   3           HE       ARG   3  -1.350  -0.724   3.752
   26   HH11  ARG   3          HH11      ARG   3  -0.825   1.611   6.302
   27   HH12  ARG   3          HH12      ARG   3  -2.488   2.103   6.367
   28   HH21  ARG   3          HH21      ARG   3  -3.536  -0.089   3.835
   29   HH22  ARG   3          HH22      ARG   3  -4.031   1.146   4.954
   30    HA   HZP   4           HA       HZP   4   1.720   2.322  -1.406
   31    HB   HZP   4           HB2      HZP   4   4.221   3.231  -1.901
   32    HBA  HZP   4           HB1      HZP   4   3.289   3.750  -0.481
   33    HG   HZP   4           HG3      HZP   4   5.239   2.941   0.522
   34    HD   HZP   4           HD3      HZP   4   3.519   1.860   1.663
   35    HDA  HZP   4           HD2      HZP   4   4.410   0.443   1.063
   36   HOD1  HZP   4          HG2       HZP   4   5.518   0.513  -0.599
   37    H    THR   5           HN       THR   5   2.830  -0.669  -1.725
   38    HA   THR   5           HA       THR   5   3.747  -0.290  -4.502
   39    HB   THR   5           HB       THR   5   4.767  -2.595  -4.246
   40    HG1  THR   5           HG1      THR   5   3.479  -2.846  -2.149
   41   HG21  THR   5          HG21      THR   5   6.121  -0.555  -4.204
   42   HG22  THR   5          HG22      THR   5   6.760  -1.766  -3.093
   43   HG23  THR   5          HG23      THR   5   5.838  -0.398  -2.471
   44    H    ALA   6           HN       ALA   6   2.176  -0.705  -5.875
   45    HA   ALA   6           HA       ALA   6   0.312  -1.555  -6.853
   46    HB1  ALA   6           HB1      ALA   6   0.054  -3.985  -6.838
   47    HB2  ALA   6           HB2      ALA   6   1.198  -4.104  -5.501
   48    HB3  ALA   6           HB3      ALA   6   1.741  -3.527  -7.075
   49    HA   PRO   7           HA       PRO   7  -1.904  -0.600  -2.867
   50    HB2  PRO   7           HB2      PRO   7  -3.614   0.655  -4.969
   51    HB3  PRO   7           HB1      PRO   7  -3.124   1.283  -3.392
   52    HG2  PRO   7           HG2      PRO   7  -1.947   2.175  -5.575
   53    HG3  PRO   7           HG1      PRO   7  -0.988   1.825  -4.125
   54    HD2  PRO   7           HD2      PRO   7  -1.278   0.232  -6.639
   55    HD3  PRO   7           HD1      PRO   7   0.163   0.511  -5.641
   56    H    GLY   8           HN       GLY   8  -2.517  -2.802  -2.576
   57    HA2  GLY   8           HA2      GLY   8  -4.968  -3.685  -3.869
   58    HA3  GLY   8           HA1      GLY   8  -4.040  -4.568  -2.664
   59    H    HIS   9           HN       HIS   9  -6.229  -4.972  -1.772
   60    HA   HIS   9           HA       HIS   9  -7.774  -2.838  -0.727
   61    HB2  HIS   9           HB2      HIS   9  -8.655  -5.128  -1.226
   62    HB3  HIS   9           HB1      HIS   9  -7.787  -5.722   0.184
   63    HD1  HIS   9           HD1      HIS   9  -8.788  -5.222   2.493
   64    HD2  HIS   9           HD2      HIS   9 -10.933  -3.568  -0.659
   65    HE1  HIS   9           HE1      HIS   9 -10.959  -4.442   3.487
   66    HE2  HIS   9           HE2      HIS   9 -12.307  -3.615   1.529
   67    H    SER  10           HN       SER  10  -5.036  -4.592   0.495
   68    HA   SER  10           HA       SER  10  -5.379  -3.302   3.098
   69    HB2  SER  10           HB2      SER  10  -4.975  -5.688   3.241
   70    HB3  SER  10           HB1      SER  10  -3.514  -5.539   2.280
   71    HG   SER  10           HG       SER  10  -3.958  -4.349   4.822
   72    HA   HZP  11           HA       HZP  11  -0.798  -2.042   1.691
   73    HB   HZP  11           HB2      HZP  11  -1.338  -2.004  -1.238
   74    HBA  HZP  11           HB1      HZP  11   0.155  -2.423  -0.373
   75    HG   HZP  11           HG3      HZP  11  -0.534  -4.576   0.065
   76    HD   HZP  11           HD3      HZP  11  -2.649  -5.030   0.805
   77    HDA  HZP  11           HD2      HZP  11  -3.410  -4.052  -0.462
   78   HOD1  HZP  11          HG2       HZP  11  -1.102  -5.332  -1.860
   79    H    GLY  12           HN       GLY  12  -3.191  -1.104  -0.802
   80    HA2  GLY  12           HA2      GLY  12  -3.080   1.628   0.230
   81    HA3  GLY  12           HA1      GLY  12  -2.657   1.353  -1.450
   82    H    VAL  13           HN       VAL  13  -5.224   0.287   0.758
   83    HA   VAL  13           HA       VAL  13  -7.246   0.142  -1.169
   84    HB   VAL  13           HB       VAL  13  -7.488  -0.953   0.975
   85   HG11  VAL  13          HG11      VAL  13  -7.946   0.303   3.036
   86   HG12  VAL  13          HG12      VAL  13  -7.611   1.807   2.178
   87   HG13  VAL  13          HG13      VAL  13  -6.330   0.616   2.402
   88   HG21  VAL  13          HG21      VAL  13  -9.587   1.176   0.583
   89   HG22  VAL  13          HG22      VAL  13  -9.781  -0.282   1.555
   90   HG23  VAL  13          HG23      VAL  13  -9.540  -0.409  -0.187
   91    H    GLY  14           HN       GLY  14  -6.139   2.817   0.830
   92    HA2  GLY  14           HA2      GLY  14  -8.052   4.568  -0.579
   93    HA3  GLY  14           HA1      GLY  14  -7.446   4.877   1.042
   94    H    HIS  15           HN       HIS  15  -4.711   3.951   0.088
   95    HA   HIS  15           HA       HIS  15  -3.935   5.977  -1.816
   96    HB2  HIS  15           HB2      HIS  15  -4.081   7.204   0.375
   97    HB3  HIS  15           HB1      HIS  15  -2.836   6.131   0.999
   98    HD1  HIS  15           HD1      HIS  15  -0.420   6.550   0.245
   99    HD2  HIS  15           HD2      HIS  15  -3.184   9.144  -1.456
  100    HE1  HIS  15           HE1      HIS  15   0.935   8.381  -0.817
  101    HE2  HIS  15           HE2      HIS  15  -0.766  10.027  -1.679
  Start of MODEL    6
    1    H1   ALA   1           HT1      ALA   1   6.925  -7.766  -2.857
    2    H2   ALA   1           HT2      ALA   1   5.998  -8.001  -4.249
    3    H3   ALA   1           HT3      ALA   1   5.380  -8.435  -2.739
    4    HA   ALA   1           HA       ALA   1   6.047  -5.676  -3.560
    5    HB1  ALA   1           HB1      ALA   1   3.355  -7.018  -3.337
    6    HB2  ALA   1           HB2      ALA   1   4.150  -6.523  -4.831
    7    HB3  ALA   1           HB3      ALA   1   3.629  -5.308  -3.666
    8    H    PHE   2           HN       PHE   2   5.998  -4.207  -1.942
    9    HA   PHE   2           HA       PHE   2   5.436  -5.143   0.755
   10    HB2  PHE   2           HB2      PHE   2   6.636  -2.604  -0.337
   11    HB3  PHE   2           HB1      PHE   2   6.170  -2.756   1.352
   12    HD1  PHE   2           HD1      PHE   2   7.319  -4.382   2.805
   13    HD2  PHE   2           HD2      PHE   2   8.610  -3.626  -1.174
   14    HE1  PHE   2           HE1      PHE   2   9.490  -5.413   3.320
   15    HE2  PHE   2           HE2      PHE   2  10.784  -4.658  -0.666
   16    HZ   PHE   2           HZ       PHE   2  11.227  -5.553   1.582
   17    H    ARG   3           HN       ARG   3   4.277  -3.321   2.150
   18    HA   ARG   3           HA       ARG   3   1.631  -3.367   1.155
   19    HB2  ARG   3           HB2      ARG   3   2.806  -2.108   3.622
   20    HB3  ARG   3           HB1      ARG   3   1.091  -2.041   3.239
   21    HG2  ARG   3           HG2      ARG   3   0.973  -4.467   3.264
   22    HG3  ARG   3           HG1      ARG   3   2.703  -4.558   3.599
   23    HD2  ARG   3           HD2      ARG   3   2.356  -3.374   5.707
   24    HD3  ARG   3           HD1      ARG   3   0.630  -3.271   5.369
   25    HE   ARG   3           HE       ARG   3   1.305  -5.955   5.250
   26   HH11  ARG   3          HH11      ARG   3   1.303  -3.396   7.631
   27   HH12  ARG   3          HH12      ARG   3   1.070  -4.467   8.973
   28   HH21  ARG   3          HH21      ARG   3   0.992  -7.374   6.999
   29   HH22  ARG   3          HH22      ARG   3   0.881  -6.742   8.614
   30    HA   HZP   4           HA       HZP   4   1.639   1.358   0.795
   31    HB   HZP   4           HB2      HZP   4   3.870   2.842   1.140
   32    HBA  HZP   4           HB1      HZP   4   2.899   2.291   2.523
   33    HG   HZP   4           HG3      HZP   4   4.985   1.436   3.106
   34    HD   HZP   4           HD3      HZP   4   3.698  -0.458   3.264
   35    HDA  HZP   4           HD2      HZP   4   4.784  -1.015   1.974
   36   HOD1  HZP   4          HG2       HZP   4   5.944   0.228   0.974
   37    H    THR   5           HN       THR   5   2.273  -0.463  -1.174
   38    HA   THR   5           HA       THR   5   3.185   1.196  -3.328
   39    HB   THR   5           HB       THR   5   4.870  -1.214  -2.573
   40    HG1  THR   5           HG1      THR   5   5.074   1.347  -1.887
   41   HG21  THR   5          HG21      THR   5   4.567  -1.058  -4.995
   42   HG22  THR   5          HG22      THR   5   6.221  -0.648  -4.541
   43   HG23  THR   5          HG23      THR   5   5.079   0.629  -4.959
   44    H    ALA   6           HN       ALA   6   2.007   0.617  -5.054
   45    HA   ALA   6           HA       ALA   6   0.408  -0.446  -6.273
   46    HB1  ALA   6           HB1      ALA   6   0.731  -2.827  -6.721
   47    HB2  ALA   6           HB2      ALA   6   1.858  -2.939  -5.369
   48    HB3  ALA   6           HB3      ALA   6   2.269  -1.966  -6.782
   49    HA   PRO   7           HA       PRO   7  -1.784  -0.925  -2.227
   50    HB2  PRO   7           HB2      PRO   7  -3.830   0.671  -3.640
   51    HB3  PRO   7           HB1      PRO   7  -3.059   0.960  -2.077
   52    HG2  PRO   7           HG2      PRO   7  -2.461   2.451  -4.203
   53    HG3  PRO   7           HG1      PRO   7  -1.212   1.980  -3.034
   54    HD2  PRO   7           HD2      PRO   7  -1.816   0.816  -5.727
   55    HD3  PRO   7           HD1      PRO   7  -0.243   1.198  -4.993
   56    H    GLY   8           HN       GLY   8  -3.177  -2.461  -1.662
   57    HA2  GLY   8           HA2      GLY   8  -5.281  -3.265  -3.524
   58    HA3  GLY   8           HA1      GLY   8  -4.134  -4.500  -3.025
   59    H    HIS   9           HN       HIS   9  -3.868  -4.639  -0.539
   60    HA   HIS   9           HA       HIS   9  -6.574  -5.064   0.426
   61    HB2  HIS   9           HB2      HIS   9  -4.978  -6.905   0.601
   62    HB3  HIS   9           HB1      HIS   9  -3.917  -5.917   1.595
   63    HD1  HIS   9           HD1      HIS   9  -7.406  -7.423   1.733
   64    HD2  HIS   9           HD2      HIS   9  -4.378  -6.129   4.270
   65    HE1  HIS   9           HE1      HIS   9  -8.146  -8.060   4.051
   66    HE2  HIS   9           HE2      HIS   9  -6.241  -7.380   5.553
   67    H    SER  10           HN       SER  10  -3.745  -4.110   2.370
   68    HA   SER  10           HA       SER  10  -5.548  -2.468   3.935
   69    HB2  SER  10           HB2      SER  10  -3.476  -2.322   5.470
   70    HB3  SER  10           HB1      SER  10  -4.332  -3.856   5.340
   71    HG   SER  10           HG       SER  10  -1.797  -3.140   4.480
   72    HA   HZP  11           HA       HZP  11  -1.802   0.673   2.562
   73    HB   HZP  11           HB2      HZP  11  -2.116   0.011  -0.279
   74    HBA  HZP  11           HB1      HZP  11  -0.628   0.284   0.645
   75    HG   HZP  11           HG3      HZP  11  -0.286  -1.900   0.822
   76    HD   HZP  11           HD3      HZP  11  -1.358  -2.504   2.694
   77    HDA  HZP  11           HD2      HZP  11  -2.666  -3.086   1.651
   78   HOD1  HZP  11          HG2       HZP  11  -1.236  -3.115  -0.651
   79    H    GLY  12           HN       GLY  12  -4.187  -0.382   0.190
   80    HA2  GLY  12           HA2      GLY  12  -6.334   1.146   0.804
   81    HA3  GLY  12           HA1      GLY  12  -5.315   2.239  -0.126
   82    H    VAL  13           HN       VAL  13  -7.563   1.893  -1.350
   83    HA   VAL  13           HA       VAL  13  -7.332  -0.332  -3.206
   84    HB   VAL  13           HB       VAL  13  -9.581   0.314  -2.494
   85   HG11  VAL  13          HG11      VAL  13  -9.281   2.668  -2.087
   86   HG12  VAL  13          HG12      VAL  13 -10.581   2.436  -3.258
   87   HG13  VAL  13          HG13      VAL  13  -8.987   2.960  -3.802
   88   HG21  VAL  13          HG21      VAL  13 -10.642   0.481  -4.692
   89   HG22  VAL  13          HG22      VAL  13  -9.322  -0.688  -4.694
   90   HG23  VAL  13          HG23      VAL  13  -9.087   0.908  -5.407
   91    H    GLY  14           HN       GLY  14  -6.699   3.085  -3.011
   92    HA2  GLY  14           HA2      GLY  14  -5.087   2.872  -5.438
   93    HA3  GLY  14           HA1      GLY  14  -6.341   4.107  -5.411
   94    H    HIS  15           HN       HIS  15  -4.958   3.414  -2.389
   95    HA   HIS  15           HA       HIS  15  -3.668   6.030  -2.385
   96    HB2  HIS  15           HB2      HIS  15  -5.265   5.502  -0.578
   97    HB3  HIS  15           HB1      HIS  15  -4.263   4.140  -0.096
   98    HD1  HIS  15           HD1      HIS  15  -2.219   4.627   1.332
   99    HD2  HIS  15           HD2      HIS  15  -4.198   8.051   0.057
  100    HE1  HIS  15           HE1      HIS  15  -1.221   6.518   2.655
  101    HE2  HIS  15           HE2      HIS  15  -2.356   8.592   1.787
  Start of MODEL    7
    1    H1   ALA   1           HT1      ALA   1   0.949  -7.169   4.165
    2    H2   ALA   1           HT2      ALA   1   1.200  -7.222   2.495
    3    H3   ALA   1           HT3      ALA   1   0.379  -5.914   3.185
    4    HA   ALA   1           HA       ALA   1   2.346  -5.204   4.331
    5    HB1  ALA   1           HB1      ALA   1   4.491  -6.332   3.901
    6    HB2  ALA   1           HB2      ALA   1   3.637  -7.586   3.005
    7    HB3  ALA   1           HB3      ALA   1   3.338  -7.377   4.729
    8    H    PHE   2           HN       PHE   2   4.330  -4.227   3.177
    9    HA   PHE   2           HA       PHE   2   5.068  -2.793   1.583
   10    HB2  PHE   2           HB2      PHE   2   4.015  -4.950  -0.258
   11    HB3  PHE   2           HB1      PHE   2   5.046  -3.617  -0.766
   12    HD1  PHE   2           HD2      PHE   2   7.388  -3.517  -0.041
   13    HD2  PHE   2           HD1      PHE   2   4.891  -6.827   0.913
   14    HE1  PHE   2           HE2      PHE   2   9.379  -4.853   0.519
   15    HE2  PHE   2           HE1      PHE   2   6.873  -8.166   1.473
   16    HZ   PHE   2           HZ       PHE   2   9.121  -7.183   1.276
   17    H    ARG   3           HN       ARG   3   3.185  -1.540   2.481
   18    HA   ARG   3           HA       ARG   3   0.755  -1.405   1.089
   19    HB2  ARG   3           HB2      ARG   3   2.021   0.573   2.967
   20    HB3  ARG   3           HB1      ARG   3   0.378   0.705   2.357
   21    HG2  ARG   3           HG2      ARG   3  -0.030  -1.588   3.346
   22    HG3  ARG   3           HG1      ARG   3   1.523  -1.398   4.165
   23    HD2  ARG   3           HD2      ARG   3  -0.824   0.479   4.398
   24    HD3  ARG   3           HD1      ARG   3  -0.373  -0.741   5.586
   25    HE   ARG   3           HE       ARG   3   1.868   0.809   5.255
   26   HH11  ARG   3          HH11      ARG   3  -1.460   1.408   6.167
   27   HH12  ARG   3          HH12      ARG   3  -1.064   2.713   7.241
   28   HH21  ARG   3          HH21      ARG   3   2.389   2.535   6.652
   29   HH22  ARG   3          HH22      ARG   3   1.121   3.368   7.498
   30    HA   HZP   4           HA       HZP   4   2.501   2.521  -1.156
   31    HB   HZP   4           HB2      HZP   4   5.191   2.671  -1.464
   32    HBA  HZP   4           HB1      HZP   4   4.360   3.365  -0.055
   33    HG   HZP   4           HG3      HZP   4   5.904   1.950   0.984
   34    HD   HZP   4           HD3      HZP   4   3.868   1.392   1.938
   35    HDA  HZP   4           HD2      HZP   4   4.355  -0.197   1.309
   36   HOD1  HZP   4          HG2       HZP   4   6.706   0.188   0.033
   37    H    THR   5           HN       THR   5   2.820  -0.665  -1.605
   38    HA   THR   5           HA       THR   5   3.721  -0.373  -4.395
   39    HB   THR   5           HB       THR   5   4.196  -2.837  -2.712
   40    HG1  THR   5           HG1      THR   5   5.342  -0.757  -2.092
   41   HG21  THR   5          HG21      THR   5   5.425  -1.907  -5.311
   42   HG22  THR   5          HG22      THR   5   4.171  -3.138  -5.164
   43   HG23  THR   5          HG23      THR   5   5.769  -3.422  -4.475
   44    H    ALA   6           HN       ALA   6   2.014  -0.660  -5.661
   45    HA   ALA   6           HA       ALA   6   0.113  -1.467  -6.598
   46    HB1  ALA   6           HB1      ALA   6   1.466  -3.493  -6.796
   47    HB2  ALA   6           HB2      ALA   6  -0.238  -3.875  -6.547
   48    HB3  ALA   6           HB3      ALA   6   0.902  -4.025  -5.211
   49    HA   PRO   7           HA       PRO   7  -2.229  -0.486  -2.637
   50    HB2  PRO   7           HB2      PRO   7  -4.086   0.866  -4.266
   51    HB3  PRO   7           HB1      PRO   7  -2.837   1.595  -3.262
   52    HG2  PRO   7           HG2      PRO   7  -2.820   1.012  -6.174
   53    HG3  PRO   7           HG1      PRO   7  -2.057   2.342  -5.282
   54    HD2  PRO   7           HD2      PRO   7  -0.620   0.310  -6.235
   55    HD3  PRO   7           HD1      PRO   7  -0.240   1.041  -4.662
   56    H    GLY   8           HN       GLY   8  -4.026  -1.516  -1.885
   57    HA2  GLY   8           HA2      GLY   8  -6.203  -2.303  -3.440
   58    HA3  GLY   8           HA1      GLY   8  -5.132  -3.687  -3.286
   59    H    HIS   9           HN       HIS   9  -5.423  -4.965  -1.570
   60    HA   HIS   9           HA       HIS   9  -7.422  -4.223   0.375
   61    HB2  HIS   9           HB2      HIS   9  -7.311  -6.504  -0.637
   62    HB3  HIS   9           HB1      HIS   9  -5.798  -6.767   0.217
   63    HD1  HIS   9           HD1      HIS   9  -9.430  -6.993   0.601
   64    HD2  HIS   9           HD2      HIS   9  -6.115  -6.868   3.109
   65    HE1  HIS   9           HE1      HIS   9 -10.241  -7.802   2.836
   66    HE2  HIS   9           HE2      HIS   9  -8.198  -7.819   4.309
   67    H    SER  10           HN       SER  10  -4.225  -5.762   0.909
   68    HA   SER  10           HA       SER  10  -4.030  -4.556   3.486
   69    HB2  SER  10           HB2      SER  10  -2.954  -6.662   3.270
   70    HB3  SER  10           HB1      SER  10  -2.056  -6.161   1.851
   71    HG   SER  10           HG       SER  10  -1.706  -5.279   4.525
   72    HA   HZP  11           HA       HZP  11  -1.042  -1.445   1.327
   73    HB   HZP  11           HB2      HZP  11  -1.429  -1.943  -1.560
   74    HBA  HZP  11           HB1      HZP  11   0.085  -1.763  -0.653
   75    HG   HZP  11           HG3      HZP  11   0.141  -3.991  -0.018
   76    HD   HZP  11           HD3      HZP  11  -1.818  -5.182   0.454
   77    HDA  HZP  11           HD2      HZP  11  -2.775  -4.247  -0.713
   78   HOD1  HZP  11          HG2       HZP  11  -1.266  -4.913  -2.089
   79    H    GLY  12           HN       GLY  12  -1.637   0.673   0.513
   80    HA2  GLY  12           HA2      GLY  12  -4.197   1.018  -0.736
   81    HA3  GLY  12           HA1      GLY  12  -4.239   1.354   0.988
   82    H    VAL  13           HN       VAL  13  -2.298   2.126  -1.877
   83    HA   VAL  13           HA       VAL  13  -1.366   4.611  -0.874
   84    HB   VAL  13           HB       VAL  13  -1.621   3.753  -3.765
   85   HG11  VAL  13          HG11      VAL  13   0.123   5.861  -2.491
   86   HG12  VAL  13          HG12      VAL  13  -1.286   6.159  -3.508
   87   HG13  VAL  13          HG13      VAL  13   0.146   5.389  -4.191
   88   HG21  VAL  13          HG21      VAL  13  -0.315   2.147  -2.494
   89   HG22  VAL  13          HG22      VAL  13   0.683   3.447  -1.844
   90   HG23  VAL  13          HG23      VAL  13   0.732   3.076  -3.568
   91    H    GLY  14           HN       GLY  14  -4.065   3.700  -2.976
   92    HA2  GLY  14           HA2      GLY  14  -5.259   6.336  -2.394
   93    HA3  GLY  14           HA1      GLY  14  -5.409   5.570  -3.969
   94    H    HIS  15           HN       HIS  15  -5.470   3.533  -1.219
   95    HA   HIS  15           HA       HIS  15  -8.392   3.353  -1.314
   96    HB2  HIS  15           HB2      HIS  15  -7.343   1.638  -2.838
   97    HB3  HIS  15           HB1      HIS  15  -6.573   0.936  -1.421
   98    HD1  HIS  15           HD1      HIS  15  -9.561   0.727  -3.434
   99    HD2  HIS  15           HD2      HIS  15  -8.590  -0.027   0.535
  100    HE1  HIS  15           HE1      HIS  15 -11.404  -0.733  -2.552
  101    HE2  HIS  15           HE2      HIS  15 -10.840  -1.108  -0.128
  Start of MODEL    8
    1    H1   ALA   1           HT1      ALA   1   5.826  -2.931   5.988
    2    H2   ALA   1           HT2      ALA   1   6.241  -2.968   4.352
    3    H3   ALA   1           HT3      ALA   1   5.203  -4.138   4.985
    4    HA   ALA   1           HA       ALA   1   3.531  -2.493   5.432
    5    HB1  ALA   1           HB1      ALA   1   5.095  -0.639   5.844
    6    HB2  ALA   1           HB2      ALA   1   3.817  -0.200   4.711
    7    HB3  ALA   1           HB3      ALA   1   5.435  -0.562   4.115
    8    H    PHE   2           HN       PHE   2   5.392  -1.693   2.491
    9    HA   PHE   2           HA       PHE   2   4.894  -1.834   0.286
   10    HB2  PHE   2           HB2      PHE   2   3.367  -4.297   1.160
   11    HB3  PHE   2           HB1      PHE   2   3.774  -3.898  -0.504
   12    HD1  PHE   2           HD2      PHE   2   6.267  -3.645  -1.062
   13    HD2  PHE   2           HD1      PHE   2   4.822  -5.549   2.457
   14    HE1  PHE   2           HE2      PHE   2   8.419  -4.813  -0.816
   15    HE2  PHE   2           HE1      PHE   2   6.972  -6.717   2.712
   16    HZ   PHE   2           HZ       PHE   2   8.766  -6.362   1.074
   17    H    ARG   3           HN       ARG   3   3.458   0.041   1.459
   18    HA   ARG   3           HA       ARG   3   0.630  -0.323   1.202
   19    HB2  ARG   3           HB2      ARG   3   2.257   2.172   1.684
   20    HB3  ARG   3           HB1      ARG   3   0.503   2.085   1.772
   21    HG2  ARG   3           HG2      ARG   3   0.629   0.542   3.619
   22    HG3  ARG   3           HG1      ARG   3   2.388   0.485   3.487
   23    HD2  ARG   3           HD2      ARG   3   2.494   2.876   4.016
   24    HD3  ARG   3           HD1      ARG   3   0.738   2.916   4.161
   25    HE   ARG   3           HE       ARG   3   1.692   0.945   5.895
   26   HH11  ARG   3          HH11      ARG   3   1.821   4.421   5.516
   27   HH12  ARG   3          HH12      ARG   3   2.026   4.728   7.211
   28   HH21  ARG   3          HH21      ARG   3   1.946   1.347   8.140
   29   HH22  ARG   3          HH22      ARG   3   2.096   2.980   8.702
   30    HA   HZP   4           HA       HZP   4   1.012   2.328  -2.717
   31    HB   HZP   4           HB2      HZP   4   3.380   2.961  -3.796
   32    HBA  HZP   4           HB1      HZP   4   2.740   3.870  -2.410
   33    HG   HZP   4           HG3      HZP   4   4.795   3.235  -1.540
   34    HD   HZP   4           HD3      HZP   4   3.507   2.385   0.131
   35    HDA  HZP   4           HD2      HZP   4   4.078   0.818  -0.476
   36   HOD1  HZP   4          HG2       HZP   4   5.913   1.520  -2.265
   37    H    THR   5           HN       THR   5   2.201  -0.646  -2.186
   38    HA   THR   5           HA       THR   5   2.246  -1.301  -5.025
   39    HB   THR   5           HB       THR   5   4.565  -1.014  -4.629
   40    HG1  THR   5           HG1      THR   5   4.035  -3.811  -4.418
   41   HG21  THR   5          HG21      THR   5   5.801  -2.162  -2.851
   42   HG22  THR   5          HG22      THR   5   4.288  -2.814  -2.222
   43   HG23  THR   5          HG23      THR   5   4.577  -1.075  -2.190
   44    H    ALA   6           HN       ALA   6   0.169  -2.100  -4.430
   45    HA   ALA   6           HA       ALA   6  -1.342  -3.717  -3.942
   46    HB1  ALA   6           HB1      ALA   6  -0.692  -5.983  -4.505
   47    HB2  ALA   6           HB2      ALA   6   1.012  -5.542  -4.408
   48    HB3  ALA   6           HB3      ALA   6  -0.009  -4.845  -5.666
   49    HA   PRO   7           HA       PRO   7  -0.092  -4.474   0.427
   50    HB2  PRO   7           HB2      PRO   7  -2.095  -2.732   1.384
   51    HB3  PRO   7           HB1      PRO   7  -0.364  -2.407   1.322
   52    HG2  PRO   7           HG2      PRO   7  -2.376  -1.131  -0.174
   53    HG3  PRO   7           HG1      PRO   7  -0.630  -0.990  -0.418
   54    HD2  PRO   7           HD2      PRO   7  -2.620  -2.604  -1.900
   55    HD3  PRO   7           HD1      PRO   7  -1.080  -1.914  -2.451
   56    H    GLY   8           HN       GLY   8  -3.397  -3.636  -0.517
   57    HA2  GLY   8           HA2      GLY   8  -4.267  -6.375   0.013
   58    HA3  GLY   8           HA1      GLY   8  -5.101  -5.059   0.837
   59    H    HIS   9           HN       HIS   9  -4.064  -6.096  -2.372
   60    HA   HIS   9           HA       HIS   9  -4.983  -5.955  -4.433
   61    HB2  HIS   9           HB2      HIS   9  -7.514  -5.142  -2.988
   62    HB3  HIS   9           HB1      HIS   9  -7.405  -5.471  -4.712
   63    HD1  HIS   9           HD1      HIS   9  -6.479  -8.045  -5.229
   64    HD2  HIS   9           HD2      HIS   9  -8.225  -7.291  -1.536
   65    HE1  HIS   9           HE1      HIS   9  -7.152 -10.293  -4.327
   66    HE2  HIS   9           HE2      HIS   9  -8.408  -9.779  -2.204
   67    H    SER  10           HN       SER  10  -6.380  -3.240  -2.571
   68    HA   SER  10           HA       SER  10  -5.595  -1.433  -4.729
   69    HB2  SER  10           HB2      SER  10  -7.264  -0.896  -2.262
   70    HB3  SER  10           HB1      SER  10  -7.033   0.204  -3.623
   71    HG   SER  10           HG       SER  10  -7.857  -1.899  -4.788
   72    HA   HZP  11           HA       HZP  11  -2.061  -0.175  -2.243
   73    HB   HZP  11           HB2      HZP  11  -1.516   1.797  -4.294
   74    HBA  HZP  11           HB1      HZP  11  -0.605   0.327  -3.903
   75    HG   HZP  11           HG3      HZP  11  -1.610  -0.887  -5.520
   76    HD   HZP  11           HD3      HZP  11  -3.870  -1.189  -5.506
   77    HDA  HZP  11           HD2      HZP  11  -4.202   0.556  -5.474
   78   HOD1  HZP  11          HG2       HZP  11  -1.865   0.324  -7.273
   79    H    GLY  12           HN       GLY  12  -3.686   0.732  -0.753
   80    HA2  GLY  12           HA2      GLY  12  -3.330   3.532  -0.413
   81    HA3  GLY  12           HA1      GLY  12  -4.942   3.191  -1.034
   82    H    VAL  13           HN       VAL  13  -4.833   0.540   0.458
   83    HA   VAL  13           HA       VAL  13  -5.900   1.397   2.932
   84    HB   VAL  13           HB       VAL  13  -5.659  -1.056   3.592
   85   HG11  VAL  13          HG11      VAL  13  -7.460  -1.768   2.086
   86   HG12  VAL  13          HG12      VAL  13  -7.129  -0.387   1.041
   87   HG13  VAL  13          HG13      VAL  13  -7.723  -0.129   2.682
   88   HG21  VAL  13          HG21      VAL  13  -3.778  -1.613   2.119
   89   HG22  VAL  13          HG22      VAL  13  -4.794  -1.314   0.707
   90   HG23  VAL  13          HG23      VAL  13  -5.173  -2.644   1.801
   91    H    GLY  14           HN       GLY  14  -4.358   2.782   3.796
   92    HA2  GLY  14           HA2      GLY  14  -2.734   2.498   5.723
   93    HA3  GLY  14           HA1      GLY  14  -1.779   1.575   4.568
   94    H    HIS  15           HN       HIS  15  -2.907   3.591   2.495
   95    HA   HIS  15           HA       HIS  15  -1.378   5.964   3.237
   96    HB2  HIS  15           HB2      HIS  15   0.194   4.503   1.998
   97    HB3  HIS  15           HB1      HIS  15  -0.931   4.458   0.645
   98    HD1  HIS  15           HD1      HIS  15   1.375   6.824   2.468
   99    HD2  HIS  15           HD2      HIS  15  -0.779   6.607  -1.079
  100    HE1  HIS  15           HE1      HIS  15   2.141   8.783   1.091
  101    HE2  HIS  15           HE2      HIS  15   0.950   8.530  -1.114
  Start of MODEL    9
    1    H1   ALA   1           HT1      ALA   1   6.715  -8.518   4.264
    2    H2   ALA   1           HT2      ALA   1   7.612  -7.089   4.199
    3    H3   ALA   1           HT3      ALA   1   6.954  -7.737   2.784
    4    HA   ALA   1           HA       ALA   1   4.745  -7.319   3.531
    5    HB1  ALA   1           HB1      ALA   1   5.162  -7.700   5.918
    6    HB2  ALA   1           HB2      ALA   1   4.298  -6.191   5.629
    7    HB3  ALA   1           HB3      ALA   1   6.020  -6.163   6.003
    8    H    PHE   2           HN       PHE   2   5.062  -6.100   1.642
    9    HA   PHE   2           HA       PHE   2   5.891  -3.314   2.102
   10    HB2  PHE   2           HB2      PHE   2   6.010  -5.034  -0.372
   11    HB3  PHE   2           HB1      PHE   2   6.154  -3.281  -0.440
   12    HD1  PHE   2           HD1      PHE   2   7.748  -6.396   0.600
   13    HD2  PHE   2           HD2      PHE   2   8.134  -2.163   0.386
   14    HE1  PHE   2           HE1      PHE   2  10.155  -6.597   1.067
   15    HE2  PHE   2           HE2      PHE   2  10.542  -2.357   0.851
   16    HZ   PHE   2           HZ       PHE   2  11.556  -4.541   1.190
   17    H    ARG   3           HN       ARG   3   4.178  -2.057   2.374
   18    HA   ARG   3           HA       ARG   3   1.669  -2.685   1.105
   19    HB2  ARG   3           HB2      ARG   3   2.506  -0.460   2.950
   20    HB3  ARG   3           HB1      ARG   3   0.916  -0.521   2.207
   21    HG2  ARG   3           HG2      ARG   3   0.620  -2.782   3.235
   22    HG3  ARG   3           HG1      ARG   3   2.117  -2.500   4.120
   23    HD2  ARG   3           HD2      ARG   3   1.158  -0.559   5.195
   24    HD3  ARG   3           HD1      ARG   3  -0.310  -0.718   4.232
   25    HE   ARG   3           HE       ARG   3   0.333  -3.034   5.828
   26   HH11  ARG   3          HH11      ARG   3  -1.353   0.026   5.722
   27   HH12  ARG   3          HH12      ARG   3  -2.464  -0.400   6.984
   28   HH21  ARG   3          HH21      ARG   3  -1.130  -3.604   7.481
   29   HH22  ARG   3          HH22      ARG   3  -2.332  -2.462   7.995
   30    HA   HZP   4           HA       HZP   4   2.614   1.409  -1.318
   31    HB   HZP   4           HB2      HZP   4   5.238   2.176  -1.466
   32    HBA  HZP   4           HB1      HZP   4   4.106   2.799  -0.251
   33    HG   HZP   4           HG3      HZP   4   5.733   1.959   1.154
   34    HD   HZP   4           HD3      HZP   4   3.899   0.824   1.954
   35    HDA  HZP   4           HD2      HZP   4   4.879  -0.574   1.467
   36   HOD1  HZP   4          HG2       HZP   4   7.176   0.502   0.530
   37    H    THR   5           HN       THR   5   2.596  -1.197  -2.133
   38    HA   THR   5           HA       THR   5   4.124  -1.009  -4.613
   39    HB   THR   5           HB       THR   5   4.574  -3.537  -4.459
   40    HG1  THR   5           HG1      THR   5   3.677  -2.972  -1.894
   41   HG21  THR   5          HG21      THR   5   6.358  -1.861  -4.383
   42   HG22  THR   5          HG22      THR   5   6.705  -3.216  -3.307
   43   HG23  THR   5          HG23      THR   5   6.125  -1.688  -2.643
   44    H    ALA   6           HN       ALA   6   2.113  -0.486  -5.491
   45    HA   ALA   6           HA       ALA   6   0.187  -0.878  -6.617
   46    HB1  ALA   6           HB1      ALA   6   0.800  -3.797  -6.152
   47    HB2  ALA   6           HB2      ALA   6   1.323  -2.840  -7.536
   48    HB3  ALA   6           HB3      ALA   6  -0.393  -3.156  -7.281
   49    HA   PRO   7           HA       PRO   7  -2.130  -1.000  -2.695
   50    HB2  PRO   7           HB2      PRO   7  -3.900   0.783  -4.245
   51    HB3  PRO   7           HB1      PRO   7  -3.152   1.037  -2.666
   52    HG2  PRO   7           HG2      PRO   7  -2.300   2.356  -4.815
   53    HG3  PRO   7           HG1      PRO   7  -1.158   1.779  -3.585
   54    HD2  PRO   7           HD2      PRO   7  -1.820   0.583  -6.256
   55    HD3  PRO   7           HD1      PRO   7  -0.235   0.801  -5.483
   56    H    GLY   8           HN       GLY   8  -2.975  -3.030  -2.730
   57    HA2  GLY   8           HA2      GLY   8  -5.641  -3.300  -3.813
   58    HA3  GLY   8           HA1      GLY   8  -4.452  -4.343  -4.578
   59    H    HIS   9           HN       HIS   9  -5.035  -3.337  -1.221
   60    HA   HIS   9           HA       HIS   9  -5.976  -5.827  -0.313
   61    HB2  HIS   9           HB2      HIS   9  -3.630  -6.523  -0.802
   62    HB3  HIS   9           HB1      HIS   9  -3.060  -5.298   0.325
   63    HD1  HIS   9           HD1      HIS   9  -2.657  -6.125   2.634
   64    HD2  HIS   9           HD2      HIS   9  -5.379  -8.498   0.581
   65    HE1  HIS   9           HE1      HIS   9  -3.190  -8.031   4.179
   66    HE2  HIS   9           HE2      HIS   9  -4.721  -9.528   2.857
   67    H    SER  10           HN       SER  10  -3.986  -3.049   0.533
   68    HA   SER  10           HA       SER  10  -5.803  -2.076   2.479
   69    HB2  SER  10           HB2      SER  10  -4.780  -3.971   3.754
   70    HB3  SER  10           HB1      SER  10  -3.205  -3.205   3.560
   71    HG   SER  10           HG       SER  10  -5.092  -1.496   4.554
   72    HA   HZP  11           HA       HZP  11  -1.077   0.147   2.000
   73    HB   HZP  11           HB2      HZP  11  -1.625  -0.291  -0.893
   74    HBA  HZP  11           HB1      HZP  11  -0.076  -0.316  -0.027
   75    HG   HZP  11           HG3      HZP  11  -0.194  -2.547   0.174
   76    HD   HZP  11           HD3      HZP  11  -1.239  -2.577   2.226
   77    HDA  HZP  11           HD2      HZP  11  -2.591  -3.256   1.293
   78   HOD1  HZP  11          HG2       HZP  11  -1.446  -3.522  -1.228
   79    H    GLY  12           HN       GLY  12  -3.286   0.428  -0.773
   80    HA2  GLY  12           HA2      GLY  12  -4.130   3.055   0.161
   81    HA3  GLY  12           HA1      GLY  12  -3.246   2.987  -1.356
   82    H    VAL  13           HN       VAL  13  -5.722   0.830  -0.011
   83    HA   VAL  13           HA       VAL  13  -7.092   0.532  -2.463
   84    HB   VAL  13           HB       VAL  13  -8.146   0.105   0.345
   85   HG11  VAL  13          HG11      VAL  13  -9.783  -1.380  -0.703
   86   HG12  VAL  13          HG12      VAL  13  -9.161  -0.945  -2.294
   87   HG13  VAL  13          HG13      VAL  13  -9.946   0.274  -1.291
   88   HG21  VAL  13          HG21      VAL  13  -6.871  -1.832  -1.582
   89   HG22  VAL  13          HG22      VAL  13  -7.575  -2.250  -0.020
   90   HG23  VAL  13          HG23      VAL  13  -6.149  -1.215  -0.097
   91    H    GLY  14           HN       GLY  14  -7.955   2.353   0.465
   92    HA2  GLY  14           HA2      GLY  14  -9.546   4.172  -1.220
   93    HA3  GLY  14           HA1      GLY  14  -9.725   3.985   0.522
   94    H    HIS  15           HN       HIS  15  -6.596   4.044  -0.886
   95    HA   HIS  15           HA       HIS  15  -4.801   5.385  -0.631
   96    HB2  HIS  15           HB2      HIS  15  -6.881   7.581  -0.665
   97    HB3  HIS  15           HB1      HIS  15  -5.146   7.840  -0.791
   98    HD1  HIS  15           HD1      HIS  15  -8.005   7.622  -2.861
   99    HD2  HIS  15           HD2      HIS  15  -4.106   6.210  -3.147
  100    HE1  HIS  15           HE1      HIS  15  -7.645   7.114  -5.298
  101    HE2  HIS  15           HE2      HIS  15  -5.324   6.143  -5.429
  Start of MODEL   10
    1    H1   ALA   1           HT1      ALA   1   6.636  -8.970   2.877
    2    H2   ALA   1           HT2      ALA   1   7.313  -8.439   1.425
    3    H3   ALA   1           HT3      ALA   1   5.659  -8.256   1.704
    4    HA   ALA   1           HA       ALA   1   6.041  -6.699   3.449
    5    HB1  ALA   1           HB1      ALA   1   8.123  -7.676   4.285
    6    HB2  ALA   1           HB2      ALA   1   8.295  -5.944   3.995
    7    HB3  ALA   1           HB3      ALA   1   8.970  -7.102   2.849
    8    H    PHE   2           HN       PHE   2   5.144  -6.526   0.906
    9    HA   PHE   2           HA       PHE   2   6.325  -3.983   0.055
   10    HB2  PHE   2           HB2      PHE   2   5.504  -6.299  -1.700
   11    HB3  PHE   2           HB1      PHE   2   5.694  -4.664  -2.312
   12    HD1  PHE   2           HD2      PHE   2   7.953  -3.560  -2.135
   13    HD2  PHE   2           HD1      PHE   2   7.339  -7.703  -1.396
   14    HE1  PHE   2           HE2      PHE   2  10.358  -3.965  -2.443
   15    HE2  PHE   2           HE1      PHE   2   9.742  -8.115  -1.702
   16    HZ   PHE   2           HZ       PHE   2  11.260  -6.219  -2.223
   17    H    ARG   3           HN       ARG   3   4.509  -3.461   1.626
   18    HA   ARG   3           HA       ARG   3   1.853  -3.850   0.535
   19    HB2  ARG   3           HB2      ARG   3   2.704  -2.550   3.123
   20    HB3  ARG   3           HB1      ARG   3   1.045  -2.863   2.640
   21    HG2  ARG   3           HG2      ARG   3   1.529  -5.270   2.595
   22    HG3  ARG   3           HG1      ARG   3   3.176  -4.933   3.133
   23    HD2  ARG   3           HD2      ARG   3   0.633  -4.329   4.639
   24    HD3  ARG   3           HD1      ARG   3   1.788  -5.608   5.005
   25    HE   ARG   3           HE       ARG   3   2.294  -2.719   5.294
   26   HH11  ARG   3          HH11      ARG   3   3.093  -6.044   6.071
   27   HH12  ARG   3          HH12      ARG   3   4.155  -5.614   7.372
   28   HH21  ARG   3          HH21      ARG   3   3.680  -2.163   7.024
   29   HH22  ARG   3          HH22      ARG   3   4.469  -3.418   7.927
   30    HA   HZP   4           HA       HZP   4   1.785   0.924   0.488
   31    HB   HZP   4           HB2      HZP   4   4.030   2.367   0.940
   32    HBA  HZP   4           HB1      HZP   4   2.997   1.789   2.264
   33    HG   HZP   4           HG3      HZP   4   5.000   0.864   2.931
   34    HD   HZP   4           HD3      HZP   4   3.798  -1.072   2.877
   35    HDA  HZP   4           HD2      HZP   4   4.913  -1.496   1.563
   36   HOD1  HZP   4          HG2       HZP   4   6.663   0.596   1.614
   37    H    THR   5           HN       THR   5   2.505  -0.827  -1.555
   38    HA   THR   5           HA       THR   5   3.261   1.062  -3.574
   39    HB   THR   5           HB       THR   5   5.503   0.303  -2.898
   40    HG1  THR   5           HG1      THR   5   5.487   0.730  -5.022
   41   HG21  THR   5          HG21      THR   5   4.528  -2.462  -3.622
   42   HG22  THR   5          HG22      THR   5   4.958  -1.898  -2.007
   43   HG23  THR   5          HG23      THR   5   6.197  -2.028  -3.255
   44    H    ALA   6           HN       ALA   6   2.251   0.540  -5.473
   45    HA   ALA   6           HA       ALA   6   0.467  -0.312  -6.620
   46    HB1  ALA   6           HB1      ALA   6   0.626  -2.682  -7.219
   47    HB2  ALA   6           HB2      ALA   6   1.829  -2.927  -5.954
   48    HB3  ALA   6           HB3      ALA   6   2.197  -1.890  -7.332
   49    HA   PRO   7           HA       PRO   7  -1.382  -1.133  -2.366
   50    HB2  PRO   7           HB2      PRO   7  -3.306   0.907  -3.326
   51    HB3  PRO   7           HB1      PRO   7  -2.458   0.805  -1.782
   52    HG2  PRO   7           HG2      PRO   7  -1.742   2.598  -3.598
   53    HG3  PRO   7           HG1      PRO   7  -0.515   1.743  -2.642
   54    HD2  PRO   7           HD2      PRO   7  -1.399   1.255  -5.465
   55    HD3  PRO   7           HD1      PRO   7   0.242   1.262  -4.784
   56    H    GLY   8           HN       GLY   8  -2.989  -2.519  -1.885
   57    HA2  GLY   8           HA2      GLY   8  -5.208  -2.839  -3.771
   58    HA3  GLY   8           HA1      GLY   8  -4.216  -4.247  -3.423
   59    H    HIS   9           HN       HIS   9  -3.803  -4.190  -0.785
   60    HA   HIS   9           HA       HIS   9  -6.517  -4.570   0.239
   61    HB2  HIS   9           HB2      HIS   9  -3.844  -5.615   1.166
   62    HB3  HIS   9           HB1      HIS   9  -5.318  -5.813   2.104
   63    HD1  HIS   9           HD1      HIS   9  -3.429  -7.256  -0.702
   64    HD2  HIS   9           HD2      HIS   9  -7.287  -7.484   0.836
   65    HE1  HIS   9           HE1      HIS   9  -4.457  -9.300  -1.746
   66    HE2  HIS   9           HE2      HIS   9  -6.724  -9.506  -0.674
   67    H    SER  10           HN       SER  10  -4.072  -4.271   2.600
   68    HA   SER  10           HA       SER  10  -5.417  -2.185   3.944
   69    HB2  SER  10           HB2      SER  10  -4.138  -3.869   5.157
   70    HB3  SER  10           HB1      SER  10  -2.646  -3.309   4.405
   71    HG   SER  10           HG       SER  10  -2.573  -2.149   6.171
   72    HA   HZP  11           HA       HZP  11  -1.311   0.357   2.221
   73    HB   HZP  11           HB2      HZP  11  -1.958  -0.544  -0.507
   74    HBA  HZP  11           HB1      HZP  11  -0.375  -0.314   0.255
   75    HG   HZP  11           HG3      HZP  11  -0.227  -2.496   0.688
   76    HD   HZP  11           HD3      HZP  11  -1.176  -2.659   2.728
   77    HDA  HZP  11           HD2      HZP  11  -2.585  -3.332   1.883
   78   HOD1  HZP  11          HG2       HZP  11  -1.446  -3.783  -0.519
   79    H    GLY  12           HN       GLY  12  -4.101  -0.462   0.154
   80    HA2  GLY  12           HA2      GLY  12  -5.777   1.580   0.765
   81    HA3  GLY  12           HA1      GLY  12  -4.669   2.302  -0.393
   82    H    VAL  13           HN       VAL  13  -7.584   1.609  -0.479
   83    HA   VAL  13           HA       VAL  13  -7.582  -0.119  -2.846
   84    HB   VAL  13           HB       VAL  13  -9.258  -0.647  -1.139
   85   HG11  VAL  13          HG11      VAL  13 -11.113   0.885  -0.668
   86   HG12  VAL  13          HG12      VAL  13 -10.326   2.128  -1.641
   87   HG13  VAL  13          HG13      VAL  13  -9.561   1.552  -0.160
   88   HG21  VAL  13          HG21      VAL  13  -9.805  -1.130  -3.453
   89   HG22  VAL  13          HG22      VAL  13 -10.471   0.492  -3.654
   90   HG23  VAL  13          HG23      VAL  13 -11.254  -0.656  -2.568
   91    H    GLY  14           HN       GLY  14  -8.040   3.148  -1.770
   92    HA2  GLY  14           HA2      GLY  14  -8.129   4.001  -4.588
   93    HA3  GLY  14           HA1      GLY  14  -9.227   4.712  -3.414
   94    H    HIS  15           HN       HIS  15  -6.466   4.038  -1.794
   95    HA   HIS  15           HA       HIS  15  -5.578   6.811  -1.961
   96    HB2  HIS  15           HB2      HIS  15  -6.008   5.921   0.277
   97    HB3  HIS  15           HB1      HIS  15  -4.868   4.612  -0.004
   98    HD1  HIS  15           HD1      HIS  15  -4.939   8.374   0.415
   99    HD2  HIS  15           HD2      HIS  15  -2.265   5.196   0.622
  100    HE1  HIS  15           HE1      HIS  15  -2.813   9.337   1.352
  101    HE2  HIS  15           HE2      HIS  15  -1.180   7.421   1.368