*HEADER    ANTIMICROBIAL PROTEIN                   29-AUG-13   2MD3              
*TITLE     FRAGMENT BASED APPROACH AND BINDING BEHAVIOR OF LFAMPINB WITH         
*TITLE    2 LIPOPOLYSACCHARIDE:BIOPHYSICAL ASPECTS                               
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: LACTOTRANSFERRIN;                                          
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 SYNONYM: LACTOFERRIN, LACTOFERRICIN-B, LFCIN-B;                      
*COMPND   5 EC: 3.4.21.-;                                                        
*COMPND   6 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 ORGANISM_SCIENTIFIC: BOS TAURUS;                                     
*SOURCE   4 ORGANISM_COMMON: BOVINE;                                             
*SOURCE   5 ORGANISM_TAXID: 9913;                                                
*SOURCE   6 OTHER_DETAILS: THE PEPTIDE WAS CHEMICALLY SYNTHESIZED.               
*KEYWDS    ANTIMICROBIAL PROTEIN                                                 
*EXPDTA    SOLUTION NMR                                                          
*NUMMDL    10                                                                    
*AUTHOR    A.BHUNIA, S.CHATTERJEE, A.GHOSH, J.JANA                               
*REVDAT   1   25-SEP-13 2MD3    0                                                



1 LYS QB        1 LYS H 3.3  2.0
1 LYS QG        1 LYS H 3.8 2.0
1 LYS QD  1 LYS H 4.0 2.0
1 LYS HA  2 PHE H 3.0 2.0
2 PHE QB  2 PHE H 3.3 2.0
2 PHE HA  3 GLY H 3.5 2.0
3 GLY HA   4 LYS H 3.3 2.0
3 GLY HA   5 ASN H 4.0 2.0
4 LYS QB  4 LYS H 3.3 2.0
4 LYS QD  4 LYS H 3.8 2.0
4 LYS QG  4 LYS H 4.0 2.0
4 LYS HA   5 ASN H 3.3 2.0
4 LYS QB  5 ASN H 3.3 2.0
4 LYS QD  5 ASN H 3.8 2.0
4 LYS QG  5 ASN H 4.0 2.0
5 ASN HA  6 LYS H 3.4  2.0
5 ASN QB  5 ASN H 3.8 2.0
6 LYS QB  6 LYS H 3.3 2.0
6 LYS QD  6 LYS H 3.8 2.0
6 LYS QG  6 LYS H 4.0 2.0
6 LYS HA  7 SER H 3.6 2.0
7 SER HA  8 ARG H 3.6 2.0
7 SER QB  7 SER H 3.8 2.0
8 ARG HA  8 ARG H 3.8 2.0
8 ARG QB  8 ARG H 3.8 2.0
8 ARG QD  8 ARG H 4.0 2.0
1 LYS H   2 PHE H 2.8 2.0
2 PHE H   3 GLY H 2.8 2.0
3 GLY H   4 LYS H 2.8 2.0
4 LYS H   5 ASN H 2.8 2.0
5 ASN H   6 LYS H 2.8 2.0
6 LYS H   7 SER H 2.8 2.0
7 SER H   8 ARG H 2.8 2.0
# Torsion angle constraints 
# generated from HA secondary chemical shifts    
  1 LYS   PSI  -120    120
  2 PHE   PHI  -120   -30
  2 PHE   PSI  -120    120
  3 GLY   PHI  -120   -30
  3 GLY   PSI  -120    120
  4 LYS   PHI  -120   -30
  4 LYS   PSI  -120    120
  5 ASN   PHI  -120   -30
  5 ASN   PSI  -120    120
  6 LYS   PHI  -120   -30
  6 LYS   PSI  -120    120
  7 SER   PHI  -120   -30
  7 SER   PSI  -120    120
  8 ARG   PHI  -120   -30
  
   

  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1    H1   LYS   1           H        LYS   1   1.806   0.000   0.856
    2    HA   LYS   1           HA       LYS   1   1.434   0.303  -2.039
    3    HB2  LYS   1           2HB      LYS   1   3.839   0.764  -0.269
    4    HB3  LYS   1           3HB      LYS   1   3.880   0.878  -2.024
    5    HG2  LYS   1           2HG      LYS   1   3.559   3.065  -1.531
    6    HG3  LYS   1           3HG      LYS   1   1.871   2.551  -1.588
    7    HD2  LYS   1           2HD      LYS   1   1.937   2.215   0.866
    8    HD3  LYS   1           3HD      LYS   1   3.584   2.851   0.879
    9    HE2  LYS   1           2HE      LYS   1   2.872   4.965   0.762
   10    HE3  LYS   1           3HE      LYS   1   1.722   4.592  -0.520
   11    HZ1  LYS   1           3HZ      LYS   1   0.941   3.571   2.050
   12    HZ2  LYS   1           1HZ      LYS   1   0.050   4.470   0.928
   13    HZ3  LYS   1           2HZ      LYS   1   1.074   5.257   2.020
   14    H    PHE   2           H        PHE   2   1.109  -2.231  -0.553
   15    HA   PHE   2           HA       PHE   2   3.255  -3.787  -1.841
   16    HB2  PHE   2           2HB      PHE   2   2.044  -3.955   0.822
   17    HB3  PHE   2           3HB      PHE   2   2.103  -5.502  -0.017
   18    HD1  PHE   2           HD2      PHE   2   4.455  -2.610   0.067
   19    HD2  PHE   2           HD1      PHE   2   3.827  -6.746   0.853
   20    HE1  PHE   2           HE2      PHE   2   6.825  -2.849   0.685
   21    HE2  PHE   2           HE1      PHE   2   6.195  -6.991   1.473
   22    HZ   PHE   2           HZ       PHE   2   7.698  -5.042   1.389
   23    H    GLY   3           H        GLY   3  -0.184  -3.419  -1.342
   24    HA2  GLY   3           2HA      GLY   3  -0.711  -5.743  -3.065
   25    HA3  GLY   3           3HA      GLY   3  -1.891  -4.946  -2.035
   26    H    LYS   4           H        LYS   4   0.203  -2.952  -3.904
   27    HA   LYS   4           HA       LYS   4  -2.022  -1.847  -5.337
   28    HB2  LYS   4           2HB      LYS   4  -0.377  -0.282  -4.709
   29    HB3  LYS   4           3HB      LYS   4   0.935  -1.293  -5.301
   30    HG2  LYS   4           2HG      LYS   4  -1.011  -0.447  -7.334
   31    HG3  LYS   4           3HG      LYS   4  -0.050   0.846  -6.614
   32    HD2  LYS   4           2HD      LYS   4   1.817   0.188  -7.663
   33    HD3  LYS   4           3HD      LYS   4   1.520  -1.516  -7.307
   34    HE2  LYS   4           2HE      LYS   4  -0.383  -1.127  -9.142
   35    HE3  LYS   4           3HE      LYS   4   0.766   0.099  -9.675
   36    HZ1  LYS   4           3HZ      LYS   4   1.995  -1.475 -10.596
   37    HZ2  LYS   4           1HZ      LYS   4   0.852  -2.641 -10.150
   38    HZ3  LYS   4           2HZ      LYS   4   2.147  -2.288  -9.120
   39    H    ASN   5           H        ASN   5   0.446  -4.194  -5.987
   40    HA   ASN   5           HA       ASN   5  -0.182  -4.199  -8.846
   41    HB2  ASN   5           2HB      ASN   5   2.211  -4.256  -8.014
   42    HB3  ASN   5           3HB      ASN   5   1.883  -5.883  -7.424
   43   HD21  ASN   5          1HD2      ASN   5   2.822  -7.277  -8.722
   44   HD22  ASN   5          2HD2      ASN   5   2.788  -7.242 -10.449
   45    H    LYS   6           H        LYS   6  -2.029  -5.156  -6.734
   46    HA   LYS   6           HA       LYS   6  -2.247  -7.976  -7.559
   47    HB2  LYS   6           2HB      LYS   6  -3.416  -6.685  -5.088
   48    HB3  LYS   6           3HB      LYS   6  -3.468  -8.394  -5.500
   49    HG2  LYS   6           2HG      LYS   6  -0.933  -6.852  -4.994
   50    HG3  LYS   6           3HG      LYS   6  -1.780  -7.813  -3.779
   51    HD2  LYS   6           2HD      LYS   6  -1.589  -9.660  -5.690
   52    HD3  LYS   6           3HD      LYS   6  -0.187  -8.682  -6.129
   53    HE2  LYS   6           2HE      LYS   6   0.651 -10.298  -4.653
   54    HE3  LYS   6           3HE      LYS   6   0.480  -8.843  -3.673
   55    HZ1  LYS   6           3HZ      LYS   6  -0.399 -11.137  -2.829
   56    HZ2  LYS   6           1HZ      LYS   6  -1.752 -10.741  -3.765
   57    HZ3  LYS   6           2HZ      LYS   6  -1.261  -9.717  -2.512
   58    H    SER   7           H        SER   7  -3.212  -5.608  -9.005
   59    HA   SER   7           HA       SER   7  -6.114  -5.808  -8.725
   60    HB2  SER   7           2HB      SER   7  -4.315  -3.741  -9.528
   61    HB3  SER   7           3HB      SER   7  -5.387  -4.094 -10.882
   62    HG   SER   7           HG       SER   7  -7.033  -3.333  -9.789
   63    H    ARG   8           H        ARG   8  -3.905  -5.693 -11.524
   64    HA   ARG   8           HA       ARG   8  -5.653  -6.905 -13.327
   65    HB2  ARG   8           2HB      ARG   8  -2.632  -6.836 -13.299
   66    HB3  ARG   8           3HB      ARG   8  -3.591  -7.392 -14.665
   67    HG2  ARG   8           2HG      ARG   8  -3.977  -4.658 -13.502
   68    HG3  ARG   8           3HG      ARG   8  -2.718  -4.988 -14.694
   69    HD2  ARG   8           2HD      ARG   8  -4.211  -5.327 -16.382
   70    HD3  ARG   8           3HD      ARG   8  -5.459  -5.943 -15.299
   71    HE   ARG   8           HE       ARG   8  -6.273  -3.817 -15.093
   72   HH11  ARG   8          1HH1      ARG   8  -3.045  -3.673 -16.389
   73   HH12  ARG   8          2HH1      ARG   8  -3.107  -1.971 -16.705
   74   HH21  ARG   8          1HH2      ARG   8  -6.367  -1.575 -15.504
   75   HH22  ARG   8          2HH2      ARG   8  -4.997  -0.778 -16.200
  Start of MODEL    2
    1    H1   LYS   1           H        LYS   1   2.849  -0.269   0.037
    2    HA   LYS   1           HA       LYS   1   1.514   0.103  -1.774
    3    HB2  LYS   1           2HB      LYS   1   4.275   0.515  -2.904
    4    HB3  LYS   1           3HB      LYS   1   2.831   0.775  -3.875
    5    HG2  LYS   1           2HG      LYS   1   3.134   2.888  -3.122
    6    HG3  LYS   1           3HG      LYS   1   2.157   2.267  -1.789
    7    HD2  LYS   1           2HD      LYS   1   4.863   1.627  -1.242
    8    HD3  LYS   1           3HD      LYS   1   4.804   3.324  -1.725
    9    HE2  LYS   1           2HE      LYS   1   3.214   3.829  -0.024
   10    HE3  LYS   1           3HE      LYS   1   2.968   2.122   0.339
   11    HZ1  LYS   1           3HZ      LYS   1   4.471   2.456   1.933
   12    HZ2  LYS   1           1HZ      LYS   1   5.011   3.916   1.270
   13    HZ3  LYS   1           2HZ      LYS   1   5.630   2.449   0.700
   14    H    PHE   2           H        PHE   2   2.156  -2.655  -1.222
   15    HA   PHE   2           HA       PHE   2   2.204  -3.821  -3.918
   16    HB2  PHE   2           2HB      PHE   2   3.220  -4.678  -1.313
   17    HB3  PHE   2           3HB      PHE   2   2.309  -5.935  -2.144
   18    HD1  PHE   2           HD1      PHE   2   5.158  -3.601  -2.497
   19    HD2  PHE   2           HD2      PHE   2   3.245  -7.120  -3.936
   20    HE1  PHE   2           HE1      PHE   2   7.127  -4.099  -3.886
   21    HE2  PHE   2           HE2      PHE   2   5.211  -7.625  -5.326
   22    HZ   PHE   2           HZ       PHE   2   7.156  -6.114  -5.301
   23    H    GLY   3           H        GLY   3   0.250  -3.375  -1.087
   24    HA2  GLY   3           2HA      GLY   3  -1.656  -5.409  -1.522
   25    HA3  GLY   3           3HA      GLY   3  -1.923  -3.935  -0.603
   26    H    LYS   4           H        LYS   4  -1.500  -2.060  -2.658
   27    HA   LYS   4           HA       LYS   4  -4.060  -2.180  -3.944
   28    HB2  LYS   4           2HB      LYS   4  -3.399  -0.025  -3.259
   29    HB3  LYS   4           3HB      LYS   4  -1.795  -0.200  -3.959
   30    HG2  LYS   4           2HG      LYS   4  -4.021  -0.375  -5.869
   31    HG3  LYS   4           3HG      LYS   4  -3.807   1.195  -5.090
   32    HD2  LYS   4           2HD      LYS   4  -1.932   1.627  -6.238
   33    HD3  LYS   4           3HD      LYS   4  -1.301  -0.003  -5.991
   34    HE2  LYS   4           2HE      LYS   4  -2.059  -0.727  -7.979
   35    HE3  LYS   4           3HE      LYS   4  -3.579   0.155  -7.830
   36    HZ1  LYS   4           3HZ      LYS   4  -1.611   2.064  -8.169
   37    HZ2  LYS   4           1HZ      LYS   4  -2.779   1.587  -9.298
   38    HZ3  LYS   4           2HZ      LYS   4  -1.257   0.848  -9.292
   39    H    ASN   5           H        ASN   5  -0.788  -2.911  -4.828
   40    HA   ASN   5           HA       ASN   5  -1.612  -3.284  -7.629
   41    HB2  ASN   5           2HB      ASN   5   0.335  -1.745  -7.140
   42    HB3  ASN   5           3HB      ASN   5   1.219  -3.162  -6.580
   43   HD21  ASN   5          1HD2      ASN   5   2.770  -3.142  -8.136
   44   HD22  ASN   5          2HD2      ASN   5   2.452  -3.445  -9.807
   45    H    LYS   6           H        LYS   6  -2.175  -5.131  -5.435
   46    HA   LYS   6           HA       LYS   6  -0.394  -7.331  -5.508
   47    HB2  LYS   6           2HB      LYS   6  -2.208  -8.584  -4.438
   48    HB3  LYS   6           3HB      LYS   6  -1.991  -7.010  -3.683
   49    HG2  LYS   6           2HG      LYS   6  -4.253  -7.033  -3.841
   50    HG3  LYS   6           3HG      LYS   6  -3.871  -6.325  -5.413
   51    HD2  LYS   6           2HD      LYS   6  -4.585  -8.141  -6.542
   52    HD3  LYS   6           3HD      LYS   6  -3.922  -9.265  -5.353
   53    HE2  LYS   6           2HE      LYS   6  -5.803  -8.848  -3.876
   54    HE3  LYS   6           3HE      LYS   6  -6.447  -7.652  -5.000
   55    HZ1  LYS   6           3HZ      LYS   6  -5.992 -10.447  -5.838
   56    HZ2  LYS   6           1HZ      LYS   6  -7.004  -9.285  -6.537
   57    HZ3  LYS   6           2HZ      LYS   6  -7.422  -9.991  -5.058
   58    H    SER   7           H        SER   7  -2.992  -6.296  -7.565
   59    HA   SER   7           HA       SER   7  -3.682  -8.685  -8.815
   60    HB2  SER   7           2HB      SER   7  -3.866  -5.813  -9.481
   61    HB3  SER   7           3HB      SER   7  -3.913  -6.910 -10.861
   62    HG   SER   7           HG       SER   7  -5.791  -7.672 -10.212
   63    H    ARG   8           H        ARG   8  -0.971  -6.516  -9.386
   64    HA   ARG   8           HA       ARG   8  -0.061  -8.051 -11.673
   65    HB2  ARG   8           2HB      ARG   8   0.462  -5.432 -10.559
   66    HB3  ARG   8           3HB      ARG   8   1.965  -6.278 -10.906
   67    HG2  ARG   8           2HG      ARG   8   1.391  -5.002 -12.824
   68    HG3  ARG   8           3HG      ARG   8   1.105  -6.700 -13.210
   69    HD2  ARG   8           2HD      ARG   8  -1.115  -6.405 -13.432
   70    HD3  ARG   8           3HD      ARG   8  -1.202  -5.290 -12.069
   71    HE   ARG   8           HE       ARG   8   0.049  -3.874 -14.043
   72   HH11  ARG   8          1HH1      ARG   8  -2.974  -5.577 -13.759
   73   HH12  ARG   8          2HH1      ARG   8  -3.808  -4.546 -14.875
   74   HH21  ARG   8          1HH2      ARG   8  -1.038  -2.511 -15.513
   75   HH22  ARG   8          2HH2      ARG   8  -2.706  -2.804 -15.873
  Start of MODEL    3
    1    H1   LYS   1           H        LYS   1   0.923  -0.939   1.039
    2    HA   LYS   1           HA       LYS   1  -0.641   0.070  -1.244
    3    HB2  LYS   1           2HB      LYS   1   1.846   1.063   0.105
    4    HB3  LYS   1           3HB      LYS   1   1.545   1.464  -1.580
    5    HG2  LYS   1           2HG      LYS   1   0.078   3.035  -1.032
    6    HG3  LYS   1           3HG      LYS   1  -0.788   1.947   0.055
    7    HD2  LYS   1           2HD      LYS   1  -0.022   3.666   1.447
    8    HD3  LYS   1           3HD      LYS   1   1.137   2.358   1.695
    9    HE2  LYS   1           2HE      LYS   1   2.125   3.832  -0.464
   10    HE3  LYS   1           3HE      LYS   1   1.566   5.030   0.701
   11    HZ1  LYS   1           3HZ      LYS   1   3.567   4.694   1.617
   12    HZ2  LYS   1           1HZ      LYS   1   3.793   3.195   0.866
   13    HZ3  LYS   1           2HZ      LYS   1   2.870   3.302   2.279
   14    H    PHE   2           H        PHE   2   0.439  -2.661  -0.842
   15    HA   PHE   2           HA       PHE   2   2.286  -2.756  -3.136
   16    HB2  PHE   2           2HB      PHE   2   1.985  -4.775  -0.902
   17    HB3  PHE   2           3HB      PHE   2   3.127  -4.874  -2.239
   18    HD1  PHE   2           HD2      PHE   2   4.956  -3.177  -2.407
   19    HD2  PHE   2           HD1      PHE   2   2.469  -3.528   1.029
   20    HE1  PHE   2           HE2      PHE   2   6.612  -1.927  -1.086
   21    HE2  PHE   2           HE1      PHE   2   4.121  -2.277   2.356
   22    HZ   PHE   2           HZ       PHE   2   6.196  -1.475   1.300
   23    H    GLY   3           H        GLY   3  -0.541  -2.589  -3.421
   24    HA2  GLY   3           2HA      GLY   3  -1.246  -5.320  -4.282
   25    HA3  GLY   3           3HA      GLY   3  -2.404  -4.048  -3.921
   26    H    LYS   4           H        LYS   4   0.453  -3.339  -5.763
   27    HA   LYS   4           HA       LYS   4  -1.130  -2.442  -7.980
   28    HB2  LYS   4           2HB      LYS   4   0.776  -1.132  -7.534
   29    HB3  LYS   4           3HB      LYS   4   1.823  -2.540  -7.412
   30    HG2  LYS   4           2HG      LYS   4   0.522  -2.166 -10.021
   31    HG3  LYS   4           3HG      LYS   4   1.690  -0.923  -9.566
   32    HD2  LYS   4           2HD      LYS   4   3.438  -2.316  -9.800
   33    HD3  LYS   4           3HD      LYS   4   2.586  -3.664  -9.043
   34    HE2  LYS   4           2HE      LYS   4   3.022  -4.280 -11.300
   35    HE3  LYS   4           3HE      LYS   4   1.299  -3.928 -11.177
   36    HZ1  LYS   4           3HZ      LYS   4   2.553  -2.980 -13.155
   37    HZ2  LYS   4           1HZ      LYS   4   3.233  -1.879 -12.066
   38    HZ3  LYS   4           2HZ      LYS   4   1.558  -1.916 -12.295
   39    H    ASN   5           H        ASN   5   0.644  -5.311  -7.180
   40    HA   ASN   5           HA       ASN   5   0.321  -6.315  -9.925
   41    HB2  ASN   5           2HB      ASN   5   2.009  -7.973  -9.393
   42    HB3  ASN   5           3HB      ASN   5   2.617  -6.374  -8.973
   43   HD21  ASN   5          1HD2      ASN   5   2.466  -9.462  -7.964
   44   HD22  ASN   5          2HD2      ASN   5   2.625  -9.233  -6.259
   45    H    LYS   6           H        LYS   6  -1.821  -6.129  -7.929
   46    HA   LYS   6           HA       LYS   6  -2.407  -8.992  -7.557
   47    HB2  LYS   6           2HB      LYS   6  -3.589  -6.637  -6.074
   48    HB3  LYS   6           3HB      LYS   6  -3.924  -8.335  -5.760
   49    HG2  LYS   6           2HG      LYS   6  -1.215  -7.053  -5.476
   50    HG3  LYS   6           3HG      LYS   6  -2.350  -7.313  -4.150
   51    HD2  LYS   6           2HD      LYS   6  -2.318  -9.784  -4.944
   52    HD3  LYS   6           3HD      LYS   6  -0.820  -9.324  -5.758
   53    HE2  LYS   6           2HE      LYS   6  -0.162  -8.353  -3.444
   54    HE3  LYS   6           3HE      LYS   6  -1.442  -9.398  -2.830
   55    HZ1  LYS   6           3HZ      LYS   6  -0.260 -11.256  -3.262
   56    HZ2  LYS   6           1HZ      LYS   6   1.056 -10.204  -3.105
   57    HZ3  LYS   6           2HZ      LYS   6   0.484 -10.619  -4.642
   58    H    SER   7           H        SER   7  -4.170  -5.920  -8.011
   59    HA   SER   7           HA       SER   7  -6.455  -7.171  -9.130
   60    HB2  SER   7           2HB      SER   7  -7.113  -4.844  -9.765
   61    HB3  SER   7           3HB      SER   7  -6.664  -5.005  -8.067
   62    HG   SER   7           HG       SER   7  -5.227  -3.532  -8.429
   63    H    ARG   8           H        ARG   8  -3.484  -5.943 -10.466
   64    HA   ARG   8           HA       ARG   8  -4.490  -6.446 -13.186
   65    HB2  ARG   8           2HB      ARG   8  -2.120  -4.811 -12.262
   66    HB3  ARG   8           3HB      ARG   8  -2.557  -5.085 -13.943
   67    HG2  ARG   8           2HG      ARG   8  -3.902  -3.334 -13.880
   68    HG3  ARG   8           3HG      ARG   8  -4.850  -4.100 -12.604
   69    HD2  ARG   8           2HD      ARG   8  -3.242  -3.207 -10.942
   70    HD3  ARG   8           3HD      ARG   8  -2.415  -2.359 -12.249
   71    HE   ARG   8           HE       ARG   8  -5.008  -1.539 -12.444
   72   HH11  ARG   8          1HH1      ARG   8  -2.620  -1.551  -9.911
   73   HH12  ARG   8          2HH1      ARG   8  -3.244  -0.131  -9.138
   74   HH21  ARG   8          1HH2      ARG   8  -5.839   0.331 -11.436
   75   HH22  ARG   8          2HH2      ARG   8  -5.075   0.938 -10.006
  Start of MODEL    4
    1    H1   LYS   1           H        LYS   1   3.081  -1.433   0.245
    2    HA   LYS   1           HA       LYS   1   1.206  -0.875  -1.758
    3    HB2  LYS   1           2HB      LYS   1   3.795   0.642  -1.933
    4    HB3  LYS   1           3HB      LYS   1   2.911   0.193  -3.385
    5    HG2  LYS   1           2HG      LYS   1   1.514   1.892  -3.135
    6    HG3  LYS   1           3HG      LYS   1   1.143   1.413  -1.477
    7    HD2  LYS   1           2HD      LYS   1   3.109   2.596  -0.673
    8    HD3  LYS   1           3HD      LYS   1   3.550   3.024  -2.327
    9    HE2  LYS   1           2HE      LYS   1   2.493   4.945  -1.629
   10    HE3  LYS   1           3HE      LYS   1   1.160   4.073  -2.385
   11    HZ1  LYS   1           3HZ      LYS   1   0.116   3.825  -0.437
   12    HZ2  LYS   1           1HZ      LYS   1   1.098   5.097   0.094
   13    HZ3  LYS   1           2HZ      LYS   1   1.538   3.496   0.420
   14    H    PHE   2           H        PHE   2   2.233  -3.180  -0.676
   15    HA   PHE   2           HA       PHE   2   4.106  -4.260  -2.646
   16    HB2  PHE   2           2HB      PHE   2   3.036  -5.401  -0.058
   17    HB3  PHE   2           3HB      PHE   2   4.137  -6.256  -1.133
   18    HD1  PHE   2           HD2      PHE   2   6.446  -5.489  -1.411
   19    HD2  PHE   2           HD1      PHE   2   3.798  -3.640   1.361
   20    HE1  PHE   2           HE2      PHE   2   8.364  -4.432  -0.290
   21    HE2  PHE   2           HE1      PHE   2   5.712  -2.579   2.486
   22    HZ   PHE   2           HZ       PHE   2   7.999  -2.976   1.662
   23    H    GLY   3           H        GLY   3   0.770  -4.386  -1.703
   24    HA2  GLY   3           2HA      GLY   3   0.305  -6.590  -3.608
   25    HA3  GLY   3           3HA      GLY   3  -0.770  -6.167  -2.283
   26    H    LYS   4           H        LYS   4   0.663  -3.692  -4.260
   27    HA   LYS   4           HA       LYS   4  -1.927  -2.717  -5.014
   28    HB2  LYS   4           2HB      LYS   4  -0.331  -1.041  -4.577
   29    HB3  LYS   4           3HB      LYS   4   0.893  -1.827  -5.566
   30    HG2  LYS   4           2HG      LYS   4  -1.543  -1.017  -6.997
   31    HG3  LYS   4           3HG      LYS   4  -0.563   0.302  -6.352
   32    HD2  LYS   4           2HD      LYS   4   1.094  -0.049  -7.830
   33    HD3  LYS   4           3HD      LYS   4   0.976  -1.805  -7.689
   34    HE2  LYS   4           2HE      LYS   4   0.388  -1.250  -9.921
   35    HE3  LYS   4           3HE      LYS   4  -1.107  -1.673  -9.088
   36    HZ1  LYS   4           3HZ      LYS   4  -0.949   0.462 -10.563
   37    HZ2  LYS   4           1HZ      LYS   4  -0.296   1.143  -9.159
   38    HZ3  LYS   4           2HZ      LYS   4  -1.847   0.470  -9.130
   39    H    ASN   5           H        ASN   5   0.524  -4.683  -6.480
   40    HA   ASN   5           HA       ASN   5  -0.993  -4.667  -9.006
   41    HB2  ASN   5           2HB      ASN   5   1.079  -5.325 -10.138
   42    HB3  ASN   5           3HB      ASN   5   1.297  -3.810  -9.267
   43   HD21  ASN   5          1HD2      ASN   5   3.116  -3.663  -8.193
   44   HD22  ASN   5          2HD2      ASN   5   4.017  -4.976  -7.521
   45    H    LYS   6           H        LYS   6  -1.457  -6.282  -6.579
   46    HA   LYS   6           HA       LYS   6  -0.533  -8.916  -6.914
   47    HB2  LYS   6           2HB      LYS   6  -2.192  -9.552  -5.322
   48    HB3  LYS   6           3HB      LYS   6  -1.612  -7.960  -4.851
   49    HG2  LYS   6           2HG      LYS   6  -3.670  -7.169  -6.304
   50    HG3  LYS   6           3HG      LYS   6  -4.261  -8.783  -5.903
   51    HD2  LYS   6           2HD      LYS   6  -3.129  -7.240  -3.660
   52    HD3  LYS   6           3HD      LYS   6  -4.630  -6.610  -4.343
   53    HE2  LYS   6           2HE      LYS   6  -4.566  -9.517  -3.880
   54    HE3  LYS   6           3HE      LYS   6  -4.507  -8.518  -2.429
   55    HZ1  LYS   6           3HZ      LYS   6  -6.463  -7.335  -3.830
   56    HZ2  LYS   6           1HZ      LYS   6  -6.721  -8.518  -2.648
   57    HZ3  LYS   6           2HZ      LYS   6  -6.681  -8.951  -4.282
   58    H    SER   7           H        SER   7  -3.052  -7.125  -8.477
   59    HA   SER   7           HA       SER   7  -3.992  -9.577  -9.809
   60    HB2  SER   7           2HB      SER   7  -5.783  -8.406  -8.657
   61    HB3  SER   7           3HB      SER   7  -5.363  -6.899  -9.470
   62    HG   SER   7           HG       SER   7  -6.426  -7.536 -11.168
   63    H    ARG   8           H        ARG   8  -2.531  -6.467 -10.265
   64    HA   ARG   8           HA       ARG   8  -2.937  -6.316 -13.089
   65    HB2  ARG   8           2HB      ARG   8  -2.056  -4.573 -11.126
   66    HB3  ARG   8           3HB      ARG   8  -0.608  -4.879 -12.076
   67    HG2  ARG   8           2HG      ARG   8  -1.633  -2.972 -13.008
   68    HG3  ARG   8           3HG      ARG   8  -1.963  -4.304 -14.118
   69    HD2  ARG   8           2HD      ARG   8  -4.140  -3.911 -13.936
   70    HD3  ARG   8           3HD      ARG   8  -4.051  -4.239 -12.206
   71    HE   ARG   8           HE       ARG   8  -4.264  -2.002 -11.833
   72   HH11  ARG   8          1HH1      ARG   8  -3.133  -2.478 -15.091
   73   HH12  ARG   8          2HH1      ARG   8  -3.224  -0.799 -15.507
   74   HH21  ARG   8          1HH2      ARG   8  -4.388   0.211 -12.368
   75   HH22  ARG   8          2HH2      ARG   8  -3.937   0.730 -13.957
  Start of MODEL    5
    1    H1   LYS   1           H        LYS   1   4.322  -1.207  -0.921
    2    HA   LYS   1           HA       LYS   1   1.409  -1.283  -0.482
    3    HB2  LYS   1           2HB      LYS   1   1.216   0.407  -2.297
    4    HB3  LYS   1           3HB      LYS   1   2.055   1.006  -0.872
    5    HG2  LYS   1           2HG      LYS   1   3.643   1.706  -2.254
    6    HG3  LYS   1           3HG      LYS   1   4.087   0.010  -2.456
    7    HD2  LYS   1           2HD      LYS   1   3.633   0.263  -4.624
    8    HD3  LYS   1           3HD      LYS   1   1.931   0.367  -4.170
    9    HE2  LYS   1           2HE      LYS   1   3.816   2.717  -4.317
   10    HE3  LYS   1           3HE      LYS   1   2.703   2.245  -5.601
   11    HZ1  LYS   1           3HZ      LYS   1   1.974   4.048  -3.960
   12    HZ2  LYS   1           1HZ      LYS   1   1.719   2.778  -2.871
   13    HZ3  LYS   1           2HZ      LYS   1   0.869   2.822  -4.333
   14    H    PHE   2           H        PHE   2   3.315  -3.383  -1.354
   15    HA   PHE   2           HA       PHE   2   2.871  -3.789  -4.159
   16    HB2  PHE   2           2HB      PHE   2   4.215  -5.271  -1.960
   17    HB3  PHE   2           3HB      PHE   2   3.680  -6.211  -3.349
   18    HD1  PHE   2           HD2      PHE   2   4.411  -5.351  -5.673
   19    HD2  PHE   2           HD1      PHE   2   6.249  -4.179  -2.017
   20    HE1  PHE   2           HE2      PHE   2   6.427  -4.671  -6.908
   21    HE2  PHE   2           HE1      PHE   2   8.268  -3.497  -3.247
   22    HZ   PHE   2           HZ       PHE   2   8.360  -3.744  -5.695
   23    H    GLY   3           H        GLY   3   1.328  -4.788  -1.185
   24    HA2  GLY   3           2HA      GLY   3  -0.222  -6.910  -2.218
   25    HA3  GLY   3           3HA      GLY   3  -0.589  -5.983  -0.771
   26    H    LYS   4           H        LYS   4  -0.569  -3.474  -2.455
   27    HA   LYS   4           HA       LYS   4  -3.373  -3.498  -3.061
   28    HB2  LYS   4           2HB      LYS   4  -2.577  -1.475  -2.155
   29    HB3  LYS   4           3HB      LYS   4  -1.202  -1.424  -3.251
   30    HG2  LYS   4           2HG      LYS   4  -3.840  -1.365  -4.545
   31    HG3  LYS   4           3HG      LYS   4  -3.445   0.041  -3.554
   32    HD2  LYS   4           2HD      LYS   4  -1.172  -0.678  -5.138
   33    HD3  LYS   4           3HD      LYS   4  -2.589  -0.532  -6.179
   34    HE2  LYS   4           2HE      LYS   4  -1.705   1.547  -4.181
   35    HE3  LYS   4           3HE      LYS   4  -1.325   1.589  -5.902
   36    HZ1  LYS   4           3HZ      LYS   4  -3.195   2.834  -5.927
   37    HZ2  LYS   4           1HZ      LYS   4  -3.850   2.113  -4.544
   38    HZ3  LYS   4           2HZ      LYS   4  -3.944   1.321  -6.035
   39    H    ASN   5           H        ASN   5  -0.429  -3.864  -4.855
   40    HA   ASN   5           HA       ASN   5  -1.891  -3.658  -7.394
   41    HB2  ASN   5           2HB      ASN   5   1.084  -3.718  -6.842
   42    HB3  ASN   5           3HB      ASN   5   0.360  -3.613  -8.444
   43   HD21  ASN   5          1HD2      ASN   5   1.631  -1.882  -5.932
   44   HD22  ASN   5          2HD2      ASN   5   0.990  -0.324  -6.315
   45    H    LYS   6           H        LYS   6  -2.021  -5.929  -5.490
   46    HA   LYS   6           HA       LYS   6  -0.534  -8.113  -6.500
   47    HB2  LYS   6           2HB      LYS   6  -1.959  -9.503  -5.167
   48    HB3  LYS   6           3HB      LYS   6  -1.656  -8.026  -4.262
   49    HG2  LYS   6           2HG      LYS   6  -3.866  -7.181  -5.144
   50    HG3  LYS   6           3HG      LYS   6  -4.160  -8.826  -5.715
   51    HD2  LYS   6           2HD      LYS   6  -3.862  -9.648  -3.408
   52    HD3  LYS   6           3HD      LYS   6  -3.645  -7.984  -2.862
   53    HE2  LYS   6           2HE      LYS   6  -5.853  -7.474  -3.103
   54    HE3  LYS   6           3HE      LYS   6  -6.080  -8.601  -4.439
   55    HZ1  LYS   6           3HZ      LYS   6  -7.125  -9.810  -2.886
   56    HZ2  LYS   6           1HZ      LYS   6  -6.365  -9.030  -1.591
   57    HZ3  LYS   6           2HZ      LYS   6  -5.566 -10.271  -2.416
   58    H    SER   7           H        SER   7  -3.455  -6.560  -7.528
   59    HA   SER   7           HA       SER   7  -4.446  -8.724  -9.111
   60    HB2  SER   7           2HB      SER   7  -5.100  -5.807  -9.519
   61    HB3  SER   7           3HB      SER   7  -6.108  -7.210  -9.871
   62    HG   SER   7           HG       SER   7  -5.543  -5.987  -7.416
   63    H    ARG   8           H        ARG   8  -2.591  -5.782  -9.798
   64    HA   ARG   8           HA       ARG   8  -1.961  -6.900 -12.452
   65    HB2  ARG   8           2HB      ARG   8  -3.273  -4.878 -12.688
   66    HB3  ARG   8           3HB      ARG   8  -2.195  -4.009 -11.604
   67    HG2  ARG   8           2HG      ARG   8  -0.836  -5.198 -13.896
   68    HG3  ARG   8           3HG      ARG   8  -2.057  -4.000 -14.330
   69    HD2  ARG   8           2HD      ARG   8  -0.792  -2.312 -13.601
   70    HD3  ARG   8           3HD      ARG   8  -0.424  -3.143 -12.090
   71    HE   ARG   8           HE       ARG   8   1.601  -3.696 -12.971
   72   HH11  ARG   8          1HH1      ARG   8  -0.594  -3.033 -15.591
   73   HH12  ARG   8          2HH1      ARG   8   0.613  -3.212 -16.820
   74   HH21  ARG   8          1HH2      ARG   8   3.199  -3.934 -14.581
   75   HH22  ARG   8          2HH2      ARG   8   2.771  -3.725 -16.245
  Start of MODEL    6
    1    H1   LYS   1           H        LYS   1   3.402  -0.820   1.032
    2    HA   LYS   1           HA       LYS   1   0.776   0.236   0.215
    3    HB2  LYS   1           2HB      LYS   1   2.077   1.591  -1.449
    4    HB3  LYS   1           3HB      LYS   1   2.376   2.013   0.232
    5    HG2  LYS   1           2HG      LYS   1   4.543   1.674  -0.038
    6    HG3  LYS   1           3HG      LYS   1   4.248   0.015  -0.563
    7    HD2  LYS   1           2HD      LYS   1   3.744   0.955  -2.850
    8    HD3  LYS   1           3HD      LYS   1   4.354   2.502  -2.260
    9    HE2  LYS   1           2HE      LYS   1   6.418   1.842  -2.743
   10    HE3  LYS   1           3HE      LYS   1   6.261   0.546  -1.559
   11    HZ1  LYS   1           3HZ      LYS   1   4.950  -0.479  -3.655
   12    HZ2  LYS   1           1HZ      LYS   1   6.588  -0.757  -3.335
   13    HZ3  LYS   1           2HZ      LYS   1   6.134   0.434  -4.446
   14    H    PHE   2           H        PHE   2   1.678  -2.547   0.065
   15    HA   PHE   2           HA       PHE   2   1.762  -2.902  -2.857
   16    HB2  PHE   2           2HB      PHE   2   3.494  -3.933  -1.025
   17    HB3  PHE   2           3HB      PHE   2   2.324  -5.242  -1.153
   18    HD1  PHE   2           HD2      PHE   2   4.793  -3.230  -2.980
   19    HD2  PHE   2           HD1      PHE   2   2.154  -6.566  -3.131
   20    HE1  PHE   2           HE2      PHE   2   5.882  -3.993  -5.050
   21    HE2  PHE   2           HE1      PHE   2   3.239  -7.335  -5.201
   22    HZ   PHE   2           HZ       PHE   2   5.105  -6.048  -6.164
   23    H    GLY   3           H        GLY   3  -0.634  -2.365  -1.287
   24    HA2  GLY   3           2HA      GLY   3  -2.045  -4.896  -1.127
   25    HA3  GLY   3           3HA      GLY   3  -2.698  -3.310  -0.748
   26    H    LYS   4           H        LYS   4  -2.415  -1.887  -2.999
   27    HA   LYS   4           HA       LYS   4  -4.413  -3.040  -4.704
   28    HB2  LYS   4           2HB      LYS   4  -4.611  -0.714  -4.386
   29    HB3  LYS   4           3HB      LYS   4  -2.903  -0.438  -4.702
   30    HG2  LYS   4           2HG      LYS   4  -4.416  -1.618  -6.929
   31    HG3  LYS   4           3HG      LYS   4  -4.877   0.026  -6.480
   32    HD2  LYS   4           2HD      LYS   4  -2.023  -0.187  -6.511
   33    HD3  LYS   4           3HD      LYS   4  -2.672  -0.801  -8.034
   34    HE2  LYS   4           2HE      LYS   4  -4.129   1.363  -7.952
   35    HE3  LYS   4           3HE      LYS   4  -2.886   1.930  -6.838
   36    HZ1  LYS   4           3HZ      LYS   4  -1.465   0.892  -8.907
   37    HZ2  LYS   4           1HZ      LYS   4  -1.790   2.534  -8.662
   38    HZ3  LYS   4           2HZ      LYS   4  -2.778   1.620  -9.686
   39    H    ASN   5           H        ASN   5  -0.959  -2.748  -4.750
   40    HA   ASN   5           HA       ASN   5  -0.840  -3.589  -7.553
   41    HB2  ASN   5           2HB      ASN   5   1.311  -2.635  -5.653
   42    HB3  ASN   5           3HB      ASN   5   1.620  -3.174  -7.300
   43   HD21  ASN   5          1HD2      ASN   5   0.760  -0.587  -5.318
   44   HD22  ASN   5          2HD2      ASN   5   0.382   0.559  -6.556
   45    H    LYS   6           H        LYS   6  -1.698  -5.335  -5.320
   46    HA   LYS   6           HA       LYS   6   0.256  -7.151  -4.537
   47    HB2  LYS   6           2HB      LYS   6  -1.592  -8.744  -4.201
   48    HB3  LYS   6           3HB      LYS   6  -1.977  -7.148  -3.569
   49    HG2  LYS   6           2HG      LYS   6  -3.130  -6.771  -5.844
   50    HG3  LYS   6           3HG      LYS   6  -3.064  -8.529  -5.988
   51    HD2  LYS   6           2HD      LYS   6  -4.006  -7.960  -3.392
   52    HD3  LYS   6           3HD      LYS   6  -4.891  -6.904  -4.496
   53    HE2  LYS   6           2HE      LYS   6  -6.225  -8.693  -4.764
   54    HE3  LYS   6           3HE      LYS   6  -4.958  -9.246  -5.858
   55    HZ1  LYS   6           3HZ      LYS   6  -4.352 -10.866  -4.459
   56    HZ2  LYS   6           1HZ      LYS   6  -5.874 -10.640  -3.755
   57    HZ3  LYS   6           2HZ      LYS   6  -4.512  -9.898  -3.080
   58    H    SER   7           H        SER   7  -1.621  -6.981  -7.511
   59    HA   SER   7           HA       SER   7  -0.386  -9.424  -8.515
   60    HB2  SER   7           2HB      SER   7  -1.850  -8.718 -10.590
   61    HB3  SER   7           3HB      SER   7  -2.610  -9.425  -9.164
   62    HG   SER   7           HG       SER   7  -3.539  -7.574  -8.733
   63    H    ARG   8           H        ARG   8  -0.994  -6.283 -10.077
   64    HA   ARG   8           HA       ARG   8   1.678  -6.475 -11.293
   65    HB2  ARG   8           2HB      ARG   8   0.868  -5.157 -13.108
   66    HB3  ARG   8           3HB      ARG   8  -0.332  -6.407 -12.805
   67    HG2  ARG   8           2HG      ARG   8  -1.354  -4.481 -11.272
   68    HG3  ARG   8           3HG      ARG   8  -0.507  -3.478 -12.452
   69    HD2  ARG   8           2HD      ARG   8  -2.356  -5.711 -13.252
   70    HD3  ARG   8           3HD      ARG   8  -2.926  -4.066 -12.967
   71    HE   ARG   8           HE       ARG   8  -0.742  -4.139 -14.800
   72   HH11  ARG   8          1HH1      ARG   8  -4.176  -4.634 -14.511
   73   HH12  ARG   8          2HH1      ARG   8  -4.499  -4.282 -16.176
   74   HH21  ARG   8          1HH2      ARG   8  -1.154  -3.673 -16.995
   75   HH22  ARG   8          2HH2      ARG   8  -2.779  -3.736 -17.588
  Start of MODEL    7
    1    H1   LYS   1           H        LYS   1   4.040  -0.478  -0.305
    2    HA   LYS   1           HA       LYS   1   1.123  -0.175  -0.314
    3    HB2  LYS   1           2HB      LYS   1   1.410   1.610  -1.854
    4    HB3  LYS   1           3HB      LYS   1   2.641   1.826  -0.616
    5    HG2  LYS   1           2HG      LYS   1   3.839   0.253  -2.590
    6    HG3  LYS   1           3HG      LYS   1   2.939   1.503  -3.453
    7    HD2  LYS   1           2HD      LYS   1   4.074   3.239  -2.269
    8    HD3  LYS   1           3HD      LYS   1   4.817   2.077  -1.167
    9    HE2  LYS   1           2HE      LYS   1   6.569   2.351  -2.581
   10    HE3  LYS   1           3HE      LYS   1   5.720   1.090  -3.474
   11    HZ1  LYS   1           3HZ      LYS   1   5.178   2.501  -5.116
   12    HZ2  LYS   1           1HZ      LYS   1   6.481   3.413  -4.538
   13    HZ3  LYS   1           2HZ      LYS   1   4.903   3.806  -4.074
   14    H    PHE   2           H        PHE   2   2.585  -2.673  -0.986
   15    HA   PHE   2           HA       PHE   2   1.850  -2.950  -3.819
   16    HB2  PHE   2           2HB      PHE   2   4.203  -3.550  -2.987
   17    HB3  PHE   2           3HB      PHE   2   3.447  -4.944  -2.221
   18    HD1  PHE   2           HD2      PHE   2   3.637  -3.247  -5.535
   19    HD2  PHE   2           HD1      PHE   2   3.326  -6.914  -3.397
   20    HE1  PHE   2           HE2      PHE   2   3.800  -4.491  -7.651
   21    HE2  PHE   2           HE1      PHE   2   3.490  -8.164  -5.510
   22    HZ   PHE   2           HZ       PHE   2   3.726  -6.953  -7.641
   23    H    GLY   3           H        GLY   3  -0.023  -2.961  -1.534
   24    HA2  GLY   3           2HA      GLY   3  -0.911  -5.750  -1.456
   25    HA3  GLY   3           3HA      GLY   3  -1.526  -4.439  -0.459
   26    H    LYS   4           H        LYS   4  -2.066  -2.566  -2.485
   27    HA   LYS   4           HA       LYS   4  -4.588  -3.575  -3.406
   28    HB2  LYS   4           2HB      LYS   4  -4.614  -1.316  -2.740
   29    HB3  LYS   4           3HB      LYS   4  -3.163  -0.938  -3.660
   30    HG2  LYS   4           2HG      LYS   4  -5.444  -1.891  -5.250
   31    HG3  LYS   4           3HG      LYS   4  -5.669  -0.333  -4.451
   32    HD2  LYS   4           2HD      LYS   4  -3.059  -0.436  -5.624
   33    HD3  LYS   4           3HD      LYS   4  -4.265  -0.876  -6.835
   34    HE2  LYS   4           2HE      LYS   4  -4.663   1.517  -5.079
   35    HE3  LYS   4           3HE      LYS   4  -3.643   1.617  -6.514
   36    HZ1  LYS   4           3HZ      LYS   4  -6.420   1.784  -6.374
   37    HZ2  LYS   4           1HZ      LYS   4  -6.057   0.348  -7.191
   38    HZ3  LYS   4           2HZ      LYS   4  -5.446   1.820  -7.757
   39    H    ASN   5           H        ASN   5  -1.425  -3.149  -4.760
   40    HA   ASN   5           HA       ASN   5  -2.466  -3.884  -7.417
   41    HB2  ASN   5           2HB      ASN   5  -0.983  -1.699  -6.856
   42    HB3  ASN   5           3HB      ASN   5   0.304  -2.856  -7.183
   43   HD21  ASN   5          1HD2      ASN   5   0.995  -2.089  -9.100
   44   HD22  ASN   5          2HD2      ASN   5   0.028  -2.028 -10.530
   45    H    LYS   6           H        LYS   6  -1.886  -5.700  -5.194
   46    HA   LYS   6           HA       LYS   6   0.583  -7.016  -5.596
   47    HB2  LYS   6           2HB      LYS   6  -0.281  -8.747  -4.197
   48    HB3  LYS   6           3HB      LYS   6  -0.889  -7.220  -3.569
   49    HG2  LYS   6           2HG      LYS   6  -3.009  -7.664  -4.848
   50    HG3  LYS   6           3HG      LYS   6  -2.385  -9.286  -5.158
   51    HD2  LYS   6           2HD      LYS   6  -2.177  -9.618  -2.707
   52    HD3  LYS   6           3HD      LYS   6  -2.936  -8.042  -2.464
   53    HE2  LYS   6           2HE      LYS   6  -4.185 -10.373  -3.915
   54    HE3  LYS   6           3HE      LYS   6  -4.529  -9.913  -2.249
   55    HZ1  LYS   6           3HZ      LYS   6  -5.275  -7.734  -3.106
   56    HZ2  LYS   6           1HZ      LYS   6  -6.217  -9.024  -3.664
   57    HZ3  LYS   6           2HZ      LYS   6  -5.075  -8.308  -4.685
   58    H    SER   7           H        SER   7  -2.502  -7.209  -7.190
   59    HA   SER   7           HA       SER   7  -2.277  -9.722  -8.400
   60    HB2  SER   7           2HB      SER   7  -3.858  -7.269  -8.860
   61    HB3  SER   7           3HB      SER   7  -3.658  -8.311 -10.268
   62    HG   SER   7           HG       SER   7  -4.593  -9.985  -9.146
   63    H    ARG   8           H        ARG   8  -1.270  -6.521  -9.569
   64    HA   ARG   8           HA       ARG   8  -0.240  -7.412 -12.039
   65    HB2  ARG   8           2HB      ARG   8  -0.768  -4.996 -11.125
   66    HB3  ARG   8           3HB      ARG   8   0.924  -5.036 -10.650
   67    HG2  ARG   8           2HG      ARG   8   1.574  -4.581 -12.717
   68    HG3  ARG   8           3HG      ARG   8   0.639  -5.932 -13.361
   69    HD2  ARG   8           2HD      ARG   8  -0.472  -4.268 -14.416
   70    HD3  ARG   8           3HD      ARG   8  -1.353  -4.208 -12.890
   71    HE   ARG   8           HE       ARG   8  -0.443  -2.149 -12.495
   72   HH11  ARG   8          1HH1      ARG   8   1.413  -3.749 -14.968
   73   HH12  ARG   8          2HH1      ARG   8   2.387  -2.360 -15.320
   74   HH21  ARG   8          1HH2      ARG   8   0.833  -0.313 -12.948
   75   HH22  ARG   8          2HH2      ARG   8   2.056  -0.406 -14.169
  Start of MODEL    8
    1    H1   LYS   1           H        LYS   1   1.193  -0.443   0.643
    2    HA   LYS   1           HA       LYS   1   0.088   0.287  -1.973
    3    HB2  LYS   1           2HB      LYS   1   2.362   1.242  -2.563
    4    HB3  LYS   1           3HB      LYS   1   1.380   2.208  -1.470
    5    HG2  LYS   1           2HG      LYS   1   3.033   0.406   0.030
    6    HG3  LYS   1           3HG      LYS   1   4.014   1.346  -1.098
    7    HD2  LYS   1           2HD      LYS   1   1.948   2.811   0.441
    8    HD3  LYS   1           3HD      LYS   1   3.356   2.233   1.335
    9    HE2  LYS   1           2HE      LYS   1   3.703   3.712  -1.243
   10    HE3  LYS   1           3HE      LYS   1   3.400   4.595   0.252
   11    HZ1  LYS   1           3HZ      LYS   1   5.545   4.416   0.704
   12    HZ2  LYS   1           1HZ      LYS   1   5.811   3.462  -0.668
   13    HZ3  LYS   1           2HZ      LYS   1   5.385   2.734   0.799
   14    H    PHE   2           H        PHE   2   0.611  -2.250  -0.542
   15    HA   PHE   2           HA       PHE   2   2.732  -3.413  -2.200
   16    HB2  PHE   2           2HB      PHE   2   1.936  -3.818   0.487
   17    HB3  PHE   2           3HB      PHE   2   1.573  -5.306  -0.382
   18    HD1  PHE   2           HD2      PHE   2   4.342  -2.798  -0.364
   19    HD2  PHE   2           HD1      PHE   2   3.204  -6.897  -0.233
   20    HE1  PHE   2           HE2      PHE   2   6.711  -3.447  -0.232
   21    HE2  PHE   2           HE1      PHE   2   5.572  -7.553  -0.100
   22    HZ   PHE   2           HZ       PHE   2   7.329  -5.828  -0.100
   23    H    GLY   3           H        GLY   3  -0.706  -3.475  -1.631
   24    HA2  GLY   3           2HA      GLY   3  -0.992  -5.625  -3.630
   25    HA3  GLY   3           3HA      GLY   3  -2.198  -5.215  -2.419
   26    H    LYS   4           H        LYS   4  -0.468  -2.826  -4.310
   27    HA   LYS   4           HA       LYS   4  -2.936  -1.684  -5.223
   28    HB2  LYS   4           2HB      LYS   4  -1.246  -0.118  -4.736
   29    HB3  LYS   4           3HB      LYS   4  -0.033  -1.016  -5.640
   30    HG2  LYS   4           2HG      LYS   4  -2.324  -0.066  -7.217
   31    HG3  LYS   4           3HG      LYS   4  -1.284   1.194  -6.548
   32    HD2  LYS   4           2HD      LYS   4   0.333  -0.905  -7.633
   33    HD3  LYS   4           3HD      LYS   4  -0.845  -0.388  -8.841
   34    HE2  LYS   4           2HE      LYS   4  -0.044   2.008  -7.932
   35    HE3  LYS   4           3HE      LYS   4   1.425   1.078  -7.641
   36    HZ1  LYS   4           3HZ      LYS   4   1.286   0.350 -10.001
   37    HZ2  LYS   4           1HZ      LYS   4   1.564   2.008  -9.806
   38    HZ3  LYS   4           2HZ      LYS   4   0.023   1.453 -10.228
   39    H    ASN   5           H        ASN   5  -0.564  -3.858  -6.514
   40    HA   ASN   5           HA       ASN   5  -1.913  -3.770  -9.131
   41    HB2  ASN   5           2HB      ASN   5   0.184  -4.794 -10.031
   42    HB3  ASN   5           3HB      ASN   5   0.412  -3.179  -9.368
   43   HD21  ASN   5          1HD2      ASN   5   2.357  -3.101  -8.508
   44   HD22  ASN   5          2HD2      ASN   5   3.047  -4.280  -7.450
   45    H    LYS   6           H        LYS   6  -2.683  -5.267  -6.687
   46    HA   LYS   6           HA       LYS   6  -2.227  -8.040  -7.500
   47    HB2  LYS   6           2HB      LYS   6  -2.476  -6.771  -5.006
   48    HB3  LYS   6           3HB      LYS   6  -3.934  -7.737  -5.190
   49    HG2  LYS   6           2HG      LYS   6  -2.770  -9.490  -4.508
   50    HG3  LYS   6           3HG      LYS   6  -1.851  -9.399  -6.012
   51    HD2  LYS   6           2HD      LYS   6  -0.083  -8.302  -5.021
   52    HD3  LYS   6           3HD      LYS   6  -1.083  -7.640  -3.726
   53    HE2  LYS   6           2HE      LYS   6  -0.393  -9.290  -2.410
   54    HE3  LYS   6           3HE      LYS   6  -1.209 -10.436  -3.472
   55    HZ1  LYS   6           3HZ      LYS   6   0.919 -11.222  -3.534
   56    HZ2  LYS   6           1HZ      LYS   6   1.626  -9.694  -3.366
   57    HZ3  LYS   6           2HZ      LYS   6   0.973 -10.164  -4.853
   58    H    SER   7           H        SER   7  -3.970  -6.143  -8.978
   59    HA   SER   7           HA       SER   7  -6.594  -7.406  -8.598
   60    HB2  SER   7           2HB      SER   7  -7.062  -5.488 -10.450
   61    HB3  SER   7           3HB      SER   7  -7.150  -5.203  -8.712
   62    HG   SER   7           HG       SER   7  -5.710  -3.850 -10.273
   63    H    ARG   8           H        ARG   8  -4.024  -6.908 -10.933
   64    HA   ARG   8           HA       ARG   8  -5.435  -8.126 -13.113
   65    HB2  ARG   8           2HB      ARG   8  -2.560  -7.328 -12.692
   66    HB3  ARG   8           3HB      ARG   8  -3.101  -8.145 -14.153
   67    HG2  ARG   8           2HG      ARG   8  -4.418  -6.336 -14.819
   68    HG3  ARG   8           3HG      ARG   8  -4.395  -5.613 -13.209
   69    HD2  ARG   8           2HD      ARG   8  -1.834  -5.464 -13.591
   70    HD3  ARG   8           3HD      ARG   8  -2.248  -5.667 -15.293
   71    HE   ARG   8           HE       ARG   8  -3.820  -3.620 -14.141
   72   HH11  ARG   8          1HH1      ARG   8  -0.580  -4.298 -15.218
   73   HH12  ARG   8          2HH1      ARG   8  -0.218  -2.645 -15.590
   74   HH21  ARG   8          1HH2      ARG   8  -3.356  -1.440 -14.626
   75   HH22  ARG   8          2HH2      ARG   8  -1.797  -1.020 -15.252
  Start of MODEL    9
    1    H1   LYS   1           H        LYS   1   1.542  -1.767   1.429
    2    HA   LYS   1           HA       LYS   1  -0.551  -0.349  -0.085
    3    HB2  LYS   1           2HB      LYS   1   0.844   1.575  -0.267
    4    HB3  LYS   1           3HB      LYS   1   0.819   1.122   1.432
    5    HG2  LYS   1           2HG      LYS   1   2.993  -0.154   0.893
    6    HG3  LYS   1           3HG      LYS   1   3.034   0.849  -0.559
    7    HD2  LYS   1           2HD      LYS   1   3.199   2.834   0.689
    8    HD3  LYS   1           3HD      LYS   1   2.694   2.037   2.181
    9    HE2  LYS   1           2HE      LYS   1   5.212   1.235   0.762
   10    HE3  LYS   1           3HE      LYS   1   5.188   2.608   1.867
   11    HZ1  LYS   1           3HZ      LYS   1   5.850   0.678   3.071
   12    HZ2  LYS   1           1HZ      LYS   1   4.523  -0.211   2.512
   13    HZ3  LYS   1           2HZ      LYS   1   4.287   1.082   3.577
   14    H    PHE   2           H        PHE   2   0.787  -2.931  -0.595
   15    HA   PHE   2           HA       PHE   2   2.082  -2.257  -3.155
   16    HB2  PHE   2           2HB      PHE   2   2.525  -4.778  -1.548
   17    HB3  PHE   2           3HB      PHE   2   3.412  -4.256  -2.977
   18    HD1  PHE   2           HD1      PHE   2   4.500  -1.831  -2.709
   19    HD2  PHE   2           HD2      PHE   2   3.532  -4.474   0.484
   20    HE1  PHE   2           HE1      PHE   2   6.145  -0.696  -1.275
   21    HE2  PHE   2           HE2      PHE   2   5.175  -3.343   1.923
   22    HZ   PHE   2           HZ       PHE   2   6.484  -1.451   1.045
   23    H    GLY   3           H        GLY   3  -0.756  -2.548  -2.706
   24    HA2  GLY   3           2HA      GLY   3  -1.371  -5.128  -3.962
   25    HA3  GLY   3           3HA      GLY   3  -2.535  -4.042  -3.218
   26    H    LYS   4           H        LYS   4  -0.136  -2.768  -5.371
   27    HA   LYS   4           HA       LYS   4  -2.165  -1.764  -7.132
   28    HB2  LYS   4           2HB      LYS   4  -0.340  -0.313  -6.802
   29    HB3  LYS   4           3HB      LYS   4   0.837  -1.591  -7.075
   30    HG2  LYS   4           2HG      LYS   4  -0.938  -1.014  -9.346
   31    HG3  LYS   4           3HG      LYS   4   0.173   0.283  -8.897
   32    HD2  LYS   4           2HD      LYS   4   1.568  -2.215  -8.860
   33    HD3  LYS   4           3HD      LYS   4   0.724  -2.042 -10.400
   34    HE2  LYS   4           2HE      LYS   4   2.926  -1.094 -10.602
   35    HE3  LYS   4           3HE      LYS   4   1.735   0.206 -10.649
   36    HZ1  LYS   4           3HZ      LYS   4   2.424   1.033  -8.676
   37    HZ2  LYS   4           1HZ      LYS   4   3.882   0.302  -9.127
   38    HZ3  LYS   4           2HZ      LYS   4   2.846  -0.477  -8.041
   39    H    ASN   5           H        ASN   5  -0.020  -4.487  -7.094
   40    HA   ASN   5           HA       ASN   5  -0.914  -5.204  -9.809
   41    HB2  ASN   5           2HB      ASN   5   1.157  -6.550  -9.997
   42    HB3  ASN   5           3HB      ASN   5   1.492  -4.837  -9.767
   43   HD21  ASN   5          1HD2      ASN   5   2.079  -4.130  -7.621
   44   HD22  ASN   5          2HD2      ASN   5   2.915  -5.217  -6.569
   45    H    LYS   6           H        LYS   6  -2.376  -5.728  -7.402
   46    HA   LYS   6           HA       LYS   6  -1.990  -8.576  -6.898
   47    HB2  LYS   6           2HB      LYS   6  -2.900  -6.424  -5.342
   48    HB3  LYS   6           3HB      LYS   6  -4.314  -7.434  -5.614
   49    HG2  LYS   6           2HG      LYS   6  -3.625  -8.736  -3.965
   50    HG3  LYS   6           3HG      LYS   6  -2.246  -9.200  -4.965
   51    HD2  LYS   6           2HD      LYS   6  -0.962  -7.320  -4.067
   52    HD3  LYS   6           3HD      LYS   6  -2.343  -6.847  -3.075
   53    HE2  LYS   6           2HE      LYS   6  -1.962  -8.463  -1.554
   54    HE3  LYS   6           3HE      LYS   6  -1.502  -9.646  -2.778
   55    HZ1  LYS   6           3HZ      LYS   6   0.464  -7.643  -2.655
   56    HZ2  LYS   6           1HZ      LYS   6   0.614  -9.290  -2.297
   57    HZ3  LYS   6           2HZ      LYS   6   0.169  -8.198  -1.084
   58    H    SER   7           H        SER   7  -4.523  -6.372  -8.063
   59    HA   SER   7           HA       SER   7  -6.332  -8.478  -8.733
   60    HB2  SER   7           2HB      SER   7  -6.241  -5.526  -9.293
   61    HB3  SER   7           3HB      SER   7  -7.444  -6.551 -10.074
   62    HG   SER   7           HG       SER   7  -8.196  -7.147  -8.033
   63    H    ARG   8           H        ARG   8  -4.355  -6.268 -10.712
   64    HA   ARG   8           HA       ARG   8  -4.931  -7.564 -13.163
   65    HB2  ARG   8           2HB      ARG   8  -2.710  -5.693 -12.340
   66    HB3  ARG   8           3HB      ARG   8  -2.913  -6.280 -13.986
   67    HG2  ARG   8           2HG      ARG   8  -5.207  -5.293 -13.972
   68    HG3  ARG   8           3HG      ARG   8  -4.818  -4.567 -12.411
   69    HD2  ARG   8           2HD      ARG   8  -3.783  -2.883 -13.422
   70    HD3  ARG   8           3HD      ARG   8  -2.702  -4.011 -14.239
   71    HE   ARG   8           HE       ARG   8  -5.227  -3.890 -15.533
   72   HH11  ARG   8          1HH1      ARG   8  -2.236  -2.155 -15.126
   73   HH12  ARG   8          2HH1      ARG   8  -2.345  -1.348 -16.656
   74   HH21  ARG   8          1HH2      ARG   8  -5.382  -2.834 -17.548
   75   HH22  ARG   8          2HH2      ARG   8  -4.135  -1.734 -18.032
  Start of MODEL   10
    1    H1   LYS   1           H        LYS   1   1.998  -1.802   2.229
    2    HA   LYS   1           HA       LYS   1  -0.231  -0.818   0.588
    3    HB2  LYS   1           2HB      LYS   1   1.130   1.123  -0.093
    4    HB3  LYS   1           3HB      LYS   1   0.766   1.139   1.627
    5    HG2  LYS   1           2HG      LYS   1   3.110  -0.091   1.753
    6    HG3  LYS   1           3HG      LYS   1   3.356   0.776   0.235
    7    HD2  LYS   1           2HD      LYS   1   2.220   2.322   2.490
    8    HD3  LYS   1           3HD      LYS   1   3.912   1.838   2.628
    9    HE2  LYS   1           2HE      LYS   1   4.570   3.297   1.060
   10    HE3  LYS   1           3HE      LYS   1   3.212   2.911   0.004
   11    HZ1  LYS   1           3HZ      LYS   1   1.944   4.557   0.877
   12    HZ2  LYS   1           1HZ      LYS   1   3.460   5.252   1.159
   13    HZ3  LYS   1           2HZ      LYS   1   2.646   4.462   2.414
   14    H    PHE   2           H        PHE   2   1.100  -3.308   0.397
   15    HA   PHE   2           HA       PHE   2   2.673  -2.973  -2.070
   16    HB2  PHE   2           2HB      PHE   2   2.654  -5.267  -0.098
   17    HB3  PHE   2           3HB      PHE   2   3.586  -5.230  -1.591
   18    HD1  PHE   2           HD2      PHE   2   5.479  -3.686  -1.832
   19    HD2  PHE   2           HD1      PHE   2   3.354  -4.066   1.836
   20    HE1  PHE   2           HE2      PHE   2   7.330  -2.579  -0.649
   21    HE2  PHE   2           HE1      PHE   2   5.202  -2.960   3.026
   22    HZ   PHE   2           HZ       PHE   2   7.194  -2.216   1.783
   23    H    GLY   3           H        GLY   3  -0.263  -3.002  -1.825
   24    HA2  GLY   3           2HA      GLY   3  -0.860  -5.494  -3.292
   25    HA3  GLY   3           3HA      GLY   3  -2.041  -4.573  -2.372
   26    H    LYS   4           H        LYS   4   0.311  -3.051  -4.461
   27    HA   LYS   4           HA       LYS   4  -1.770  -1.750  -5.946
   28    HB2  LYS   4           2HB      LYS   4   0.139  -0.426  -5.555
   29    HB3  LYS   4           3HB      LYS   4   1.236  -1.704  -6.063
   30    HG2  LYS   4           2HG      LYS   4  -0.642  -0.772  -8.123
   31    HG3  LYS   4           3HG      LYS   4   0.552   0.413  -7.588
   32    HD2  LYS   4           2HD      LYS   4   1.824  -2.126  -7.959
   33    HD3  LYS   4           3HD      LYS   4   0.907  -1.710  -9.409
   34    HE2  LYS   4           2HE      LYS   4   2.779  -0.570  -9.938
   35    HE3  LYS   4           3HE      LYS   4   2.075   0.660  -8.891
   36    HZ1  LYS   4           3HZ      LYS   4   4.525  -0.213  -8.561
   37    HZ2  LYS   4           1HZ      LYS   4   3.736  -1.388  -7.635
   38    HZ3  LYS   4           2HZ      LYS   4   3.563   0.249  -7.249
   39    H    ASN   5           H        ASN   5   0.244  -4.538  -6.389
   40    HA   ASN   5           HA       ASN   5  -0.591  -4.770  -9.193
   41    HB2  ASN   5           2HB      ASN   5   1.626  -6.010  -7.589
   42    HB3  ASN   5           3HB      ASN   5   1.091  -6.750  -9.095
   43   HD21  ASN   5          1HD2      ASN   5   3.372  -4.848  -7.868
   44   HD22  ASN   5          2HD2      ASN   5   3.734  -3.856  -9.236
   45    H    LYS   6           H        LYS   6  -2.358  -5.249  -6.890
   46    HA   LYS   6           HA       LYS   6  -2.910  -8.115  -7.297
   47    HB2  LYS   6           2HB      LYS   6  -3.716  -6.365  -4.966
   48    HB3  LYS   6           3HB      LYS   6  -4.067  -8.080  -5.136
   49    HG2  LYS   6           2HG      LYS   6  -1.341  -6.833  -4.854
   50    HG3  LYS   6           3HG      LYS   6  -2.215  -7.750  -3.625
   51    HD2  LYS   6           2HD      LYS   6  -2.221  -9.676  -5.281
   52    HD3  LYS   6           3HD      LYS   6  -1.052  -8.743  -6.217
   53    HE2  LYS   6           2HE      LYS   6  -0.395  -8.955  -3.376
   54    HE3  LYS   6           3HE      LYS   6  -0.446 -10.507  -4.210
   55    HZ1  LYS   6           3HZ      LYS   6   1.721  -9.063  -4.165
   56    HZ2  LYS   6           1HZ      LYS   6   0.991  -8.298  -5.486
   57    HZ3  LYS   6           2HZ      LYS   6   1.303  -9.959  -5.537
   58    H    SER   7           H        SER   7  -3.733  -5.851  -8.993
   59    HA   SER   7           HA       SER   7  -6.646  -5.912  -8.594
   60    HB2  SER   7           2HB      SER   7  -5.319  -4.100 -10.577
   61    HB3  SER   7           3HB      SER   7  -6.805  -3.856  -9.660
   62    HG   SER   7           HG       SER   7  -5.515  -3.577  -7.793
   63    H    ARG   8           H        ARG   8  -4.352  -5.832 -11.329
   64    HA   ARG   8           HA       ARG   8  -6.250  -7.342 -12.945
   65    HB2  ARG   8           2HB      ARG   8  -4.254  -5.387 -13.480
   66    HB3  ARG   8           3HB      ARG   8  -3.798  -6.860 -14.325
   67    HG2  ARG   8           2HG      ARG   8  -5.323  -6.502 -15.888
   68    HG3  ARG   8           3HG      ARG   8  -6.599  -6.353 -14.678
   69    HD2  ARG   8           2HD      ARG   8  -6.531  -4.095 -14.694
   70    HD3  ARG   8           3HD      ARG   8  -4.782  -4.046 -14.912
   71    HE   ARG   8           HE       ARG   8  -6.791  -3.996 -16.971
   72   HH11  ARG   8          1HH1      ARG   8  -3.471  -4.723 -16.214
   73   HH12  ARG   8          2HH1      ARG   8  -2.920  -4.521 -17.844
   74   HH21  ARG   8          1HH2      ARG   8  -6.077  -3.728 -19.120
   75   HH22  ARG   8          2HH2      ARG   8  -4.402  -3.954 -19.496