*HEADER    MEMBRANE PROTEIN                        29-NOV-17   6F3W              
*TITLE     BACKBONE STRUCTURE OF FREE BRADYKININ (BK) IN DDM/CHS DETERGENT       
*TITLE    2 MICELLE DETERMINED BY MAS SSNMR                                      
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: KININOGEN-1;                                               
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 SYNONYM: ALPHA-2-THIOL PROTEINASE INHIBITOR,FITZGERALD FACTOR,HIGH   
*COMPND   5 MOLECULAR WEIGHT KININOGEN,HMWK,WILLIAMS-FITZGERALD-FLAUJEAC FACTOR; 
*COMPND   6 ENGINEERED: YES;                                                     
*COMPND   7 OTHER_DETAILS: BRADYKININ PEPTIDE                                    
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
*SOURCE   4 ORGANISM_COMMON: HUMAN;                                              
*SOURCE   5 ORGANISM_TAXID: 9606;                                                
*SOURCE   6 OTHER_DETAILS: THIS SEQUENCE OCCURS NATURALLY IN HUMANS              
*KEYWDS    GPCR, DNP, MEMBRANE PROTEIN                                           
*EXPDTA    SOLID-STATE NMR                                                       
*NUMMDL    10                                                                    
*AUTHOR    J.MAO,J.J.LOPEZ,A.K.SHUKLA,G.KUENZE,J.MEILER,H.SCHWALBE,H.MICHEL,     
*AUTHOR   2 C.GLAUBITZ                                                           
*REVDAT   1   10-JAN-18 6F3W    0                                                
# Restraints file 1: BK_free_talosp_Angew.aco
#Talos contraints =10 only
3	PRO	PSI	131.758		150.834
4	GLY	PHI	59.737		99.059
4	GLY	PSI	-25.461		21.227
5	PHE	PHI	-90.592		-64.062
5	PHE	PSI	142.716		158.04
6	SER	PHI	-128.278		-86.464
6	SER	PSI	88.296		154.058
7	PRO	PSI	137.007		160.321
8	PHE	PHI	-136.329		-82.399
8	PHE	PSI	68.326		177.226
  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1    H1   ARG   1           H        ARG   1   1.807   0.001   0.855
    2    HA   ARG   1           HA       ARG   1   1.429   0.298  -2.040
    3    HB2  ARG   1          2HB       ARG   1   3.875   0.884  -2.027
    4    HB3  ARG   1          3HB       ARG   1   2.841   2.000  -1.145
    5    HG2  ARG   1          2HG       ARG   1   3.914  -0.144   0.515
    6    HG3  ARG   1          3HG       ARG   1   5.153   0.885  -0.208
    7    HD2  ARG   1          2HD       ARG   1   2.757   1.973   1.253
    8    HD3  ARG   1          3HD       ARG   1   4.285   1.608   2.053
    9    HE   ARG   1           HE       ARG   1   4.801   3.262  -0.147
   10   HH11  ARG   1          1HH1      ARG   1   3.250   3.380   2.968
   11   HH12  ARG   1          2HH1      ARG   1   3.546   5.072   3.196
   12   HH21  ARG   1          1HH2      ARG   1   5.197   5.490   0.143
   13   HH22  ARG   1          2HH2      ARG   1   4.653   6.271   1.588
   14    HA   PRO   2           HA       PRO   2   2.644  -4.154  -1.477
   15    HB2  PRO   2          2HB       PRO   2   0.821  -5.120  -3.242
   16    HB3  PRO   2          3HB       PRO   2   0.453  -4.843  -1.535
   17    HG2  PRO   2          2HG       PRO   2  -0.161  -3.125  -3.909
   18    HG3  PRO   2          3HG       PRO   2  -1.192  -3.529  -2.524
   19    HD2  PRO   2          2HD       PRO   2   0.124  -1.171  -2.722
   20    HD3  PRO   2          3HD       PRO   2  -0.194  -1.959  -1.163
   21    HA   PRO   3           HA       PRO   3   5.109  -4.460  -5.105
   22    HB2  PRO   3          2HB       PRO   3   5.048  -7.119  -5.651
   23    HB3  PRO   3          3HB       PRO   3   5.929  -6.440  -4.277
   24    HG2  PRO   3          2HG       PRO   3   3.232  -7.737  -4.343
   25    HG3  PRO   3          3HG       PRO   3   4.543  -7.943  -3.168
   26    HD2  PRO   3          2HD       PRO   3   2.396  -6.363  -2.693
   27    HD3  PRO   3          3HD       PRO   3   4.008  -6.004  -2.043
   28    H    GLY   4           H        GLY   4   4.914  -4.242  -7.275
   29    HA2  GLY   4          2HA       GLY   4   4.023  -4.407  -9.401
   30    HA3  GLY   4          3HA       GLY   4   2.913  -5.628  -8.796
   31    H    PHE   5           H        PHE   5   3.029  -2.622  -7.124
   32    HA   PHE   5           HA       PHE   5   0.284  -2.104  -7.615
   33    HB2  PHE   5          2HB       PHE   5   1.649  -1.435  -5.565
   34    HB3  PHE   5          3HB       PHE   5   2.271  -0.107  -6.539
   35    HD1  PHE   5           HD1      PHE   5   1.329   1.877  -5.891
   36    HD2  PHE   5           HD2      PHE   5  -1.121  -1.598  -6.096
   37    HE1  PHE   5           HE1      PHE   5  -0.638   3.232  -5.298
   38    HE2  PHE   5           HE2      PHE   5  -3.092  -0.248  -5.505
   39    HZ   PHE   5           HZ       PHE   5  -2.851   2.171  -5.106
   40    H    SER   6           H        SER   6  -0.654  -0.274  -8.662
   41    HA   SER   6           HA       SER   6   0.975   0.715 -10.909
   42    HB2  SER   6          2HB       SER   6  -0.758   0.351 -12.316
   43    HB3  SER   6          3HB       SER   6  -1.367  -0.705 -11.042
   44    HG   SER   6           HG       SER   6  -3.004   0.598 -10.972
   45    HA   PRO   7           HA       PRO   7   0.433   4.886  -9.665
   46    HB2  PRO   7          2HB       PRO   7   0.047   6.158 -12.032
   47    HB3  PRO   7          3HB       PRO   7   1.612   5.499 -11.539
   48    HG2  PRO   7          2HG       PRO   7  -0.444   4.329 -13.374
   49    HG3  PRO   7          3HG       PRO   7   1.318   4.383 -13.558
   50    HD2  PRO   7          2HD       PRO   7   0.010   2.171 -12.706
   51    HD3  PRO   7          3HD       PRO   7   1.646   2.584 -12.155
   52    H    PHE   8           H        PHE   8  -1.098   6.451  -9.191
   53    HA   PHE   8           HA       PHE   8  -3.810   6.009 -10.245
   54    HB2  PHE   8          2HB       PHE   8  -3.174   5.257  -7.751
   55    HB3  PHE   8          3HB       PHE   8  -3.539   6.951  -7.439
   56    HD1  PHE   8           HD1      PHE   8  -5.642   7.272  -6.607
   57    HD2  PHE   8           HD2      PHE   8  -5.036   4.257  -9.550
   58    HE1  PHE   8           HE1      PHE   8  -8.045   6.746  -6.558
   59    HE2  PHE   8           HE2      PHE   8  -7.438   3.727  -9.507
   60    HZ   PHE   8           HZ       PHE   8  -8.946   4.972  -8.010
   61    H    ARG   9           H        ARG   9  -5.243   7.894  -9.989
   62    HA   ARG   9           HA       ARG   9  -5.739  10.090 -10.309
   63    HB2  ARG   9          2HB       ARG   9  -4.417  10.131  -8.047
   64    HB3  ARG   9          3HB       ARG   9  -3.163  10.899  -9.012
   65    HG2  ARG   9          2HG       ARG   9  -5.480  12.272  -9.678
   66    HG3  ARG   9          3HG       ARG   9  -5.605  12.002  -7.938
   67    HD2  ARG   9          2HD       ARG   9  -3.725  13.240  -7.474
   68    HD3  ARG   9          3HD       ARG   9  -3.018  12.959  -9.065
   69    HE   ARG   9           HE       ARG   9  -5.351  14.499  -9.351
   70   HH11  ARG   9          1HH1      ARG   9  -2.104  14.743  -8.118
   71   HH12  ARG   9          2HH1      ARG   9  -1.984  16.447  -8.405
   72   HH21  ARG   9          1HH2      ARG   9  -5.205  16.743  -9.732
   73   HH22  ARG   9          2HH2      ARG   9  -3.749  17.584  -9.322
  Start of MODEL    2
    1    H1   ARG   1           H        ARG   1   1.355  -0.590   0.357
    2    HA   ARG   1           HA       ARG   1   1.989  -0.384  -1.818
    3    HB2  ARG   1          2HB       ARG   1   4.727  -0.044  -0.582
    4    HB3  ARG   1          3HB       ARG   1   4.357   0.240  -2.277
    5    HG2  ARG   1          2HG       ARG   1   4.149   2.365  -1.556
    6    HG3  ARG   1          3HG       ARG   1   2.513   1.825  -1.171
    7    HD2  ARG   1          2HD       ARG   1   4.186   1.134   1.009
    8    HD3  ARG   1          3HD       ARG   1   4.530   2.810   0.581
    9    HE   ARG   1           HE       ARG   1   2.175   1.817   1.833
   10   HH11  ARG   1          1HH1      ARG   1   3.351   4.241  -0.372
   11   HH12  ARG   1          2HH1      ARG   1   2.069   5.356  -0.034
   12   HH21  ARG   1          1HH2      ARG   1   0.482   3.277   2.286
   13   HH22  ARG   1          2HH2      ARG   1   0.438   4.807   1.478
   14    HA   PRO   2           HA       PRO   2   3.279  -4.865  -1.730
   15    HB2  PRO   2          2HB       PRO   2   1.071  -5.783  -3.017
   16    HB3  PRO   2          3HB       PRO   2   1.145  -5.579  -1.263
   17    HG2  PRO   2          2HG       PRO   2  -0.052  -3.775  -3.330
   18    HG3  PRO   2          3HG       PRO   2  -0.699  -4.248  -1.748
   19    HD2  PRO   2          2HD       PRO   2   0.519  -1.867  -2.172
   20    HD3  PRO   2          3HD       PRO   2   0.607  -2.721  -0.618
   21    HA   PRO   3           HA       PRO   3   4.747  -4.992  -5.873
   22    HB2  PRO   3          2HB       PRO   3   4.557  -7.627  -6.498
   23    HB3  PRO   3          3HB       PRO   3   5.755  -6.992  -5.363
   24    HG2  PRO   3          2HG       PRO   3   3.132  -8.321  -4.802
   25    HG3  PRO   3          3HG       PRO   3   4.699  -8.556  -4.005
   26    HD2  PRO   3          2HD       PRO   3   2.737  -7.026  -2.937
   27    HD3  PRO   3          3HD       PRO   3   4.460  -6.671  -2.700
   28    H    GLY   4           H        GLY   4   4.064  -4.828  -7.971
   29    HA2  GLY   4          2HA       GLY   4   2.665  -5.019  -9.811
   30    HA3  GLY   4          3HA       GLY   4   1.631  -6.086  -8.873
   31    H    PHE   5           H        PHE   5   2.462  -3.059  -7.467
   32    HA   PHE   5           HA       PHE   5  -0.310  -2.230  -7.582
   33    HB2  PHE   5          2HB       PHE   5   1.317  -2.051  -5.559
   34    HB3  PHE   5          3HB       PHE   5   1.899  -0.599  -6.366
   35    HD1  PHE   5           HD1      PHE   5   0.774   1.424  -6.123
   36    HD2  PHE   5           HD2      PHE   5  -1.166  -2.202  -5.026
   37    HE1  PHE   5           HE1      PHE   5  -1.070   2.715  -5.131
   38    HE2  PHE   5           HE2      PHE   5  -3.014  -0.917  -4.033
   39    HZ   PHE   5           HZ       PHE   5  -2.968   1.545  -4.085
   40    H    SER   6           H        SER   6  -1.055  -0.260  -8.428
   41    HA   SER   6           HA       SER   6   0.667   0.852 -10.541
   42    HB2  SER   6          2HB       SER   6  -1.116   0.901 -11.935
   43    HB3  SER   6          3HB       SER   6  -1.819  -0.258 -10.807
   44    HG   SER   6           HG       SER   6  -3.322   1.213 -10.658
   45    HA   PRO   7           HA       PRO   7   0.643   4.852  -8.743
   46    HB2  PRO   7          2HB       PRO   7   0.385   6.467 -10.910
   47    HB3  PRO   7          3HB       PRO   7   1.865   5.569 -10.552
   48    HG2  PRO   7          2HG       PRO   7  -0.337   4.905 -12.468
   49    HG3  PRO   7          3HG       PRO   7   1.417   4.776 -12.692
   50    HD2  PRO   7          2HD       PRO   7  -0.137   2.639 -12.103
   51    HD3  PRO   7          3HD       PRO   7   1.543   2.780 -11.547
   52    H    PHE   8           H        PHE   8  -0.636   6.705  -8.241
   53    HA   PHE   8           HA       PHE   8  -3.481   6.190  -8.445
   54    HB2  PHE   8          2HB       PHE   8  -3.748   7.903  -6.781
   55    HB3  PHE   8          3HB       PHE   8  -2.386   6.896  -6.301
   56    HD1  PHE   8           HD1      PHE   8  -3.439  10.190  -7.447
   57    HD2  PHE   8           HD2      PHE   8  -0.112   7.750  -6.399
   58    HE1  PHE   8           HE1      PHE   8  -2.021  12.195  -7.293
   59    HE2  PHE   8           HE2      PHE   8   1.311   9.751  -6.243
   60    HZ   PHE   8           HZ       PHE   8   0.357  11.977  -6.689
   61    H    ARG   9           H        ARG   9  -4.851   8.325  -8.661
   62    HA   ARG   9           HA       ARG   9  -5.704   9.856 -10.112
   63    HB2  ARG   9          2HB       ARG   9  -3.827  11.187  -9.195
   64    HB3  ARG   9          3HB       ARG   9  -2.798  10.599 -10.493
   65    HG2  ARG   9          2HG       ARG   9  -3.407  12.567 -11.419
   66    HG3  ARG   9          3HG       ARG   9  -4.773  11.595 -11.971
   67    HD2  ARG   9          2HD       ARG   9  -4.891  13.020  -9.343
   68    HD3  ARG   9          3HD       ARG   9  -5.207  13.893 -10.842
   69    HE   ARG   9           HE       ARG   9  -6.754  11.547 -10.793
   70   HH11  ARG   9          1HH1      ARG   9  -6.520  14.648  -9.228
   71   HH12  ARG   9          2HH1      ARG   9  -8.212  14.738  -8.864
   72   HH21  ARG   9          1HH2      ARG   9  -8.983  11.654 -10.320
   73   HH22  ARG   9          2HH2      ARG   9  -9.611  13.034  -9.485
  Start of MODEL    3
    1    H1   ARG   1           H        ARG   1   1.862   0.560   0.129
    2    HA   ARG   1           HA       ARG   1   0.824   0.930  -2.564
    3    HB2  ARG   1          2HB       ARG   1   3.170   2.422  -1.435
    4    HB3  ARG   1          3HB       ARG   1   3.121   2.014  -3.145
    5    HG2  ARG   1          2HG       ARG   1   1.994   3.898  -3.450
    6    HG3  ARG   1          3HG       ARG   1   0.632   3.119  -2.641
    7    HD2  ARG   1          2HD       ARG   1   0.804   4.922  -1.283
    8    HD3  ARG   1          3HD       ARG   1   2.013   3.912  -0.493
    9    HE   ARG   1           HE       ARG   1   3.386   5.304  -2.414
   10   HH11  ARG   1          1HH1      ARG   1   1.393   6.124   0.320
   11   HH12  ARG   1          2HH1      ARG   1   2.217   7.614   0.639
   12   HH21  ARG   1          1HH2      ARG   1   4.479   7.264  -2.004
   13   HH22  ARG   1          2HH2      ARG   1   3.971   8.262  -0.684
   14    HA   PRO   2           HA       PRO   2   3.385  -2.902  -1.879
   15    HB2  PRO   2          2HB       PRO   2   1.535  -4.615  -2.885
   16    HB3  PRO   2          3HB       PRO   2   1.562  -4.117  -1.190
   17    HG2  PRO   2          2HG       PRO   2  -0.133  -3.097  -3.436
   18    HG3  PRO   2          3HG       PRO   2  -0.597  -3.474  -1.767
   19    HD2  PRO   2          2HD       PRO   2  -0.139  -0.944  -2.616
   20    HD3  PRO   2          3HD       PRO   2   0.211  -1.472  -0.957
   21    HA   PRO   3           HA       PRO   3   4.789  -3.268  -6.030
   22    HB2  PRO   3          2HB       PRO   3   5.378  -5.910  -6.235
   23    HB3  PRO   3          3HB       PRO   3   6.346  -4.781  -5.280
   24    HG2  PRO   3          2HG       PRO   3   4.236  -6.702  -4.376
   25    HG3  PRO   3          3HG       PRO   3   5.810  -6.342  -3.642
   26    HD2  PRO   3          2HD       PRO   3   3.494  -5.293  -2.711
   27    HD3  PRO   3          3HD       PRO   3   5.038  -4.422  -2.627
   28    H    GLY   4           H        GLY   4   4.107  -3.707  -8.101
   29    HA2  GLY   4          2HA       GLY   4   2.869  -4.830  -9.765
   30    HA3  GLY   4          3HA       GLY   4   1.935  -5.621  -8.504
   31    H    PHE   5           H        PHE   5   1.606  -2.914  -7.179
   32    HA   PHE   5           HA       PHE   5  -0.805  -2.202  -8.624
   33    HB2  PHE   5          2HB       PHE   5   0.227  -1.852  -5.903
   34    HB3  PHE   5          3HB       PHE   5  -0.621  -0.438  -6.520
   35    HD1  PHE   5           HD1      PHE   5  -1.113  -4.137  -6.683
   36    HD2  PHE   5           HD2      PHE   5  -2.804  -0.320  -5.856
   37    HE1  PHE   5           HE1      PHE   5  -3.266  -5.208  -6.162
   38    HE2  PHE   5           HE2      PHE   5  -4.959  -1.384  -5.333
   39    HZ   PHE   5           HZ       PHE   5  -5.192  -3.831  -5.484
   40    H    SER   6           H        SER   6  -1.330   0.019  -9.152
   41    HA   SER   6           HA       SER   6   1.061   1.577  -9.888
   42    HB2  SER   6          2HB       SER   6  -1.169   0.669 -11.467
   43    HB3  SER   6          3HB       SER   6  -1.117   2.432 -11.467
   44    HG   SER   6           HG       SER   6   0.395   2.185 -12.899
   45    HA   PRO   7           HA       PRO   7  -0.390   5.043  -7.624
   46    HB2  PRO   7          2HB       PRO   7   0.253   7.117  -9.253
   47    HB3  PRO   7          3HB       PRO   7   1.462   6.182  -8.365
   48    HG2  PRO   7          2HG       PRO   7   0.619   5.954 -11.229
   49    HG3  PRO   7          3HG       PRO   7   2.251   5.908 -10.536
   50    HD2  PRO   7          2HD       PRO   7   0.912   3.669 -11.260
   51    HD3  PRO   7          3HD       PRO   7   2.056   3.700  -9.902
   52    H    PHE   8           H        PHE   8  -2.186   6.288  -7.333
   53    HA   PHE   8           HA       PHE   8  -4.224   6.138  -9.417
   54    HB2  PHE   8          2HB       PHE   8  -4.386   6.924  -6.502
   55    HB3  PHE   8          3HB       PHE   8  -5.760   6.920  -7.603
   56    HD1  PHE   8           HD1      PHE   8  -3.136   4.720  -6.169
   57    HD2  PHE   8           HD2      PHE   8  -7.007   4.987  -7.916
   58    HE1  PHE   8           HE1      PHE   8  -3.524   2.343  -5.664
   59    HE2  PHE   8           HE2      PHE   8  -7.402   2.611  -7.414
   60    HZ   PHE   8           HZ       PHE   8  -5.660   1.286  -6.285
   61    H    ARG   9           H        ARG   9  -3.964   7.740 -10.867
   62    HA   ARG   9           HA       ARG   9  -4.554  10.417 -10.092
   63    HB2  ARG   9          2HB       ARG   9  -1.828   9.703 -10.029
   64    HB3  ARG   9          3HB       ARG   9  -2.049  10.652 -11.492
   65    HG2  ARG   9          2HG       ARG   9  -2.774  12.531 -10.304
   66    HG3  ARG   9          3HG       ARG   9  -3.082  11.593  -8.841
   67    HD2  ARG   9          2HD       ARG   9  -0.662  11.184  -8.626
   68    HD3  ARG   9          3HD       ARG   9  -0.383  12.180 -10.054
   69    HE   ARG   9           HE       ARG   9  -0.680  14.053  -8.767
   70   HH11  ARG   9          1HH1      ARG   9  -1.836  11.267  -7.028
   71   HH12  ARG   9          2HH1      ARG   9  -2.071  12.129  -5.544
   72   HH21  ARG   9          1HH2      ARG   9  -0.986  15.199  -6.819
   73   HH22  ARG   9          2HH2      ARG   9  -1.589  14.366  -5.426
  Start of MODEL    4
    1    H1   ARG   1           H        ARG   1   0.785   0.584   1.296
    2    HA   ARG   1           HA       ARG   1   0.302   0.119  -1.441
    3    HB2  ARG   1          2HB       ARG   1   1.312   2.194  -0.435
    4    HB3  ARG   1          3HB       ARG   1   2.808   1.292  -0.234
    5    HG2  ARG   1          2HG       ARG   1   2.339   0.851  -2.848
    6    HG3  ARG   1          3HG       ARG   1   1.598   2.441  -2.655
    7    HD2  ARG   1          2HD       ARG   1   3.685   3.196  -3.008
    8    HD3  ARG   1          3HD       ARG   1   3.920   2.792  -1.307
    9    HE   ARG   1           HE       ARG   1   4.453   0.559  -2.983
   10   HH11  ARG   1          1HH1      ARG   1   5.789   3.574  -1.866
   11   HH12  ARG   1          2HH1      ARG   1   7.434   3.072  -2.074
   12   HH21  ARG   1          1HH2      ARG   1   6.614  -0.113  -3.261
   13   HH22  ARG   1          2HH2      ARG   1   7.902   0.975  -2.869
   14    HA   PRO   2           HA       PRO   2   2.872  -3.722  -0.937
   15    HB2  PRO   2          2HB       PRO   2   1.229  -5.300  -2.413
   16    HB3  PRO   2          3HB       PRO   2   1.004  -5.035  -0.680
   17    HG2  PRO   2          2HG       PRO   2  -0.387  -3.736  -2.991
   18    HG3  PRO   2          3HG       PRO   2  -1.069  -4.339  -1.469
   19    HD2  PRO   2          2HD       PRO   2  -0.568  -1.713  -1.903
   20    HD3  PRO   2          3HD       PRO   2  -0.439  -2.457  -0.296
   21    HA   PRO   3           HA       PRO   3   4.852  -3.513  -4.857
   22    HB2  PRO   3          2HB       PRO   3   5.537  -6.099  -5.323
   23    HB3  PRO   3          3HB       PRO   3   6.331  -5.100  -4.099
   24    HG2  PRO   3          2HG       PRO   3   4.169  -7.144  -3.766
   25    HG3  PRO   3          3HG       PRO   3   5.614  -6.872  -2.774
   26    HD2  PRO   3          2HD       PRO   3   3.162  -5.978  -2.053
   27    HD3  PRO   3          3HD       PRO   3   4.655  -5.113  -1.636
   28    H    GLY   4           H        GLY   4   4.458  -3.649  -7.036
   29    HA2  GLY   4          2HA       GLY   4   3.509  -4.596  -8.990
   30    HA3  GLY   4          3HA       GLY   4   2.393  -5.502  -7.979
   31    H    PHE   5           H        PHE   5   1.958  -2.874  -6.453
   32    HA   PHE   5           HA       PHE   5  -0.306  -2.043  -8.037
   33    HB2  PHE   5          2HB       PHE   5  -0.183  -2.297  -5.460
   34    HB3  PHE   5          3HB       PHE   5   0.583  -0.712  -5.493
   35    HD1  PHE   5           HD1      PHE   5  -0.799   1.061  -5.082
   36    HD2  PHE   5           HD2      PHE   5  -2.385  -2.367  -7.045
   37    HE1  PHE   5           HE1      PHE   5  -3.014   2.130  -5.152
   38    HE2  PHE   5           HE2      PHE   5  -4.602  -1.303  -7.119
   39    HZ   PHE   5           HZ       PHE   5  -4.919   0.949  -6.173
   40    H    SER   6           H        SER   6  -0.667  -0.014  -8.915
   41    HA   SER   6           HA       SER   6   1.769   1.553  -9.400
   42    HB2  SER   6          2HB       SER   6   1.037   1.900 -11.511
   43    HB3  SER   6          3HB       SER   6  -0.060   0.558 -11.187
   44    HG   SER   6           HG       SER   6  -1.690   1.904 -11.079
   45    HA   PRO   7           HA       PRO   7   0.343   5.078  -7.214
   46    HB2  PRO   7          2HB       PRO   7   1.125   7.121  -8.823
   47    HB3  PRO   7          3HB       PRO   7   2.263   6.151  -7.881
   48    HG2  PRO   7          2HG       PRO   7   1.534   5.935 -10.776
   49    HG3  PRO   7          3HG       PRO   7   3.132   5.838 -10.015
   50    HD2  PRO   7          2HD       PRO   7   1.749   3.641 -10.786
   51    HD3  PRO   7          3HD       PRO   7   2.835   3.641  -9.381
   52    H    PHE   8           H        PHE   8  -1.471   6.279  -6.980
   53    HA   PHE   8           HA       PHE   8  -3.372   6.270  -9.198
   54    HB2  PHE   8          2HB       PHE   8  -3.625   5.870  -6.431
   55    HB3  PHE   8          3HB       PHE   8  -4.396   7.420  -6.752
   56    HD1  PHE   8           HD1      PHE   8  -5.016   4.061  -6.437
   57    HD2  PHE   8           HD2      PHE   8  -5.877   7.322  -9.034
   58    HE1  PHE   8           HE1      PHE   8  -7.024   2.887  -7.239
   59    HE2  PHE   8           HE2      PHE   8  -7.887   6.154  -9.839
   60    HZ   PHE   8           HZ       PHE   8  -8.464   3.934  -8.941
   61    H    ARG   9           H        ARG   9  -2.803   7.941 -10.521
   62    HA   ARG   9           HA       ARG   9  -2.629  10.076 -11.285
   63    HB2  ARG   9          2HB       ARG   9  -4.881  10.120 -10.007
   64    HB3  ARG   9          3HB       ARG   9  -3.998  11.025  -8.785
   65    HG2  ARG   9          2HG       ARG   9  -3.551  12.092 -11.436
   66    HG3  ARG   9          3HG       ARG   9  -5.265  12.054 -11.017
   67    HD2  ARG   9          2HD       ARG   9  -4.461  13.075  -8.764
   68    HD3  ARG   9          3HD       ARG   9  -3.016  13.502  -9.680
   69    HE   ARG   9           HE       ARG   9  -5.062  14.409 -11.224
   70   HH11  ARG   9          1HH1      ARG   9  -4.124  14.878  -7.904
   71   HH12  ARG   9          2HH1      ARG   9  -4.781  16.478  -7.808
   72   HH21  ARG   9          1HH2      ARG   9  -5.931  16.515 -11.110
   73   HH22  ARG   9          2HH2      ARG   9  -5.810  17.408  -9.632
  Start of MODEL    5
    1    H1   ARG   1           H        ARG   1   0.385  -1.348   1.222
    2    HA   ARG   1           HA       ARG   1   0.689  -1.169  -1.354
    3    HB2  ARG   1          2HB       ARG   1   2.762  -0.431   0.698
    4    HB3  ARG   1          3HB       ARG   1   2.987  -0.050  -1.004
    5    HG2  ARG   1          2HG       ARG   1   0.589   1.001  -0.744
    6    HG3  ARG   1          3HG       ARG   1   1.059   1.075   0.956
    7    HD2  ARG   1          2HD       ARG   1   3.274   2.088  -0.075
    8    HD3  ARG   1          3HD       ARG   1   2.185   2.502  -1.399
    9    HE   ARG   1           HE       ARG   1   2.243   3.667   1.236
   10   HH11  ARG   1          1HH1      ARG   1   0.345   3.106  -1.628
   11   HH12  ARG   1          2HH1      ARG   1  -0.717   4.445  -1.344
   12   HH21  ARG   1          1HH2      ARG   1   0.851   5.433   1.620
   13   HH22  ARG   1          2HH2      ARG   1  -0.428   5.769   0.503
   14    HA   PRO   2           HA       PRO   2   3.139  -5.107  -1.786
   15    HB2  PRO   2          2HB       PRO   2   1.593  -6.138  -3.765
   16    HB3  PRO   2          3HB       PRO   2   1.240  -6.372  -2.049
   17    HG2  PRO   2          2HG       PRO   2   0.047  -4.419  -3.978
   18    HG3  PRO   2          3HG       PRO   2  -0.758  -5.407  -2.745
   19    HD2  PRO   2          2HD       PRO   2  -0.189  -2.787  -2.369
   20    HD3  PRO   2          3HD       PRO   2  -0.193  -3.963  -1.040
   21    HA   PRO   3           HA       PRO   3   5.416  -3.855  -5.334
   22    HB2  PRO   3          2HB       PRO   3   6.100  -6.221  -6.475
   23    HB3  PRO   3          3HB       PRO   3   6.811  -5.643  -4.964
   24    HG2  PRO   3          2HG       PRO   3   4.602  -7.620  -5.384
   25    HG3  PRO   3          3HG       PRO   3   5.971  -7.694  -4.258
   26    HD2  PRO   3          2HD       PRO   3   3.483  -6.958  -3.481
   27    HD3  PRO   3          3HD       PRO   3   4.951  -6.301  -2.731
   28    H    GLY   4           H        GLY   4   4.960  -3.127  -7.329
   29    HA2  GLY   4          2HA       GLY   4   4.164  -3.254  -9.538
   30    HA3  GLY   4          3HA       GLY   4   3.248  -4.689  -9.101
   31    H    PHE   5           H        PHE   5   3.012  -1.978  -7.000
   32    HA   PHE   5           HA       PHE   5   0.213  -1.776  -7.348
   33    HB2  PHE   5          2HB       PHE   5   0.321   0.072  -5.785
   34    HB3  PHE   5          3HB       PHE   5   1.405  -1.205  -5.243
   35    HD1  PHE   5           HD1      PHE   5   1.203   2.154  -6.697
   36    HD2  PHE   5           HD2      PHE   5   3.779  -0.883  -5.194
   37    HE1  PHE   5           HE1      PHE   5   3.054   3.772  -6.610
   38    HE2  PHE   5           HE2      PHE   5   5.634   0.731  -5.104
   39    HZ   PHE   5           HZ       PHE   5   5.273   3.062  -5.812
   40    H    SER   6           H        SER   6  -1.027  -0.029  -8.161
   41    HA   SER   6           HA       SER   6   0.318   1.412 -10.344
   42    HB2  SER   6          2HB       SER   6  -2.389   1.700 -10.788
   43    HB3  SER   6          3HB       SER   6  -1.355   0.486 -11.540
   44    HG   SER   6           HG       SER   6  -1.997  -0.992 -10.027
   45    HA   PRO   7           HA       PRO   7  -0.449   5.352  -8.577
   46    HB2  PRO   7          2HB       PRO   7  -1.154   6.836 -10.738
   47    HB3  PRO   7          3HB       PRO   7   0.498   6.274 -10.457
   48    HG2  PRO   7          2HG       PRO   7  -1.614   5.128 -12.243
   49    HG3  PRO   7          3HG       PRO   7   0.114   5.365 -12.562
   50    HD2  PRO   7          2HD       PRO   7  -0.924   2.961 -11.872
   51    HD3  PRO   7          3HD       PRO   7   0.716   3.461 -11.412
   52    H    PHE   8           H        PHE   8  -2.055   6.767  -7.860
   53    HA   PHE   8           HA       PHE   8  -4.812   6.026  -8.592
   54    HB2  PHE   8          2HB       PHE   8  -4.253   5.258  -6.327
   55    HB3  PHE   8          3HB       PHE   8  -3.790   6.897  -5.881
   56    HD1  PHE   8           HD1      PHE   8  -5.307   7.969  -4.553
   57    HD2  PHE   8           HD2      PHE   8  -6.725   5.274  -7.526
   58    HE1  PHE   8           HE1      PHE   8  -7.624   8.437  -3.867
   59    HE2  PHE   8           HE2      PHE   8  -9.044   5.738  -6.846
   60    HZ   PHE   8           HZ       PHE   8  -9.495   7.322  -5.015
   61    H    ARG   9           H        ARG   9  -5.476   7.626  -9.895
   62    HA   ARG   9           HA       ARG   9  -5.680  10.294  -8.800
   63    HB2  ARG   9          2HB       ARG   9  -3.428   9.907 -10.174
   64    HB3  ARG   9          3HB       ARG   9  -4.503  10.207 -11.533
   65    HG2  ARG   9          2HG       ARG   9  -5.169  12.345 -10.478
   66    HG3  ARG   9          3HG       ARG   9  -3.976  12.048  -9.212
   67    HD2  ARG   9          2HD       ARG   9  -2.831  11.744 -11.851
   68    HD3  ARG   9          3HD       ARG   9  -3.556  13.337 -11.640
   69    HE   ARG   9           HE       ARG   9  -1.867  12.521  -9.458
   70   HH11  ARG   9          1HH1      ARG   9  -1.990  14.069 -12.573
   71   HH12  ARG   9          2HH1      ARG   9  -0.538  14.979 -12.323
   72   HH21  ARG   9          1HH2      ARG   9   0.047  13.714  -9.117
   73   HH22  ARG   9          2HH2      ARG   9   0.621  14.776 -10.357
  Start of MODEL    6
    1    H1   ARG   1           H        ARG   1  -0.697  -2.445   0.906
    2    HA   ARG   1           HA       ARG   1  -0.080  -1.495  -1.066
    3    HB2  ARG   1          2HB       ARG   1   1.921   0.046  -0.998
    4    HB3  ARG   1          3HB       ARG   1   0.644   0.409   0.156
    5    HG2  ARG   1          2HG       ARG   1   1.911  -0.192   1.961
    6    HG3  ARG   1          3HG       ARG   1   2.899  -1.320   1.030
    7    HD2  ARG   1          2HD       ARG   1   4.296   0.323   0.262
    8    HD3  ARG   1          3HD       ARG   1   3.058   1.574   0.369
    9    HE   ARG   1           HE       ARG   1   3.727   0.678   2.955
   10   HH11  ARG   1          1HH1      ARG   1   5.023   2.538   0.312
   11   HH12  ARG   1          2HH1      ARG   1   6.023   3.524   1.326
   12   HH21  ARG   1          1HH2      ARG   1   5.039   1.970   4.300
   13   HH22  ARG   1          2HH2      ARG   1   6.033   3.200   3.594
   14    HA   PRO   2           HA       PRO   2   2.925  -4.998  -1.719
   15    HB2  PRO   2          2HB       PRO   2   1.371  -6.326  -3.505
   16    HB3  PRO   2          3HB       PRO   2   1.247  -6.566  -1.758
   17    HG2  PRO   2          2HG       PRO   2  -0.454  -4.892  -3.565
   18    HG3  PRO   2          3HG       PRO   2  -0.947  -5.964  -2.241
   19    HD2  PRO   2          2HD       PRO   2  -0.786  -3.276  -1.956
   20    HD3  PRO   2          3HD       PRO   2  -0.453  -4.399  -0.622
   21    HA   PRO   3           HA       PRO   3   4.570  -3.490  -5.507
   22    HB2  PRO   3          2HB       PRO   3   5.513  -5.743  -6.693
   23    HB3  PRO   3          3HB       PRO   3   6.275  -5.013  -5.274
   24    HG2  PRO   3          2HG       PRO   3   4.395  -7.338  -5.429
   25    HG3  PRO   3          3HG       PRO   3   5.869  -7.153  -4.460
   26    HD2  PRO   3          2HD       PRO   3   3.390  -6.816  -3.422
   27    HD3  PRO   3          3HD       PRO   3   4.800  -5.904  -2.844
   28    H    GLY   4           H        GLY   4   4.114  -3.167  -7.677
   29    HA2  GLY   4          2HA       GLY   4   3.127  -3.708  -9.763
   30    HA3  GLY   4          3HA       GLY   4   2.137  -4.913  -8.953
   31    H    PHE   5           H        PHE   5   2.375  -1.814  -7.478
   32    HA   PHE   5           HA       PHE   5  -0.443  -1.347  -8.025
   33    HB2  PHE   5          2HB       PHE   5   0.868  -1.085  -5.739
   34    HB3  PHE   5          3HB       PHE   5   1.199   0.523  -6.375
   35    HD1  PHE   5           HD1      PHE   5  -0.316   2.218  -6.000
   36    HD2  PHE   5           HD2      PHE   5  -1.629  -1.825  -5.779
   37    HE1  PHE   5           HE1      PHE   5  -2.523   2.981  -5.223
   38    HE2  PHE   5           HE2      PHE   5  -3.838  -1.069  -5.003
   39    HZ   PHE   5           HZ       PHE   5  -4.287   1.337  -4.724
   40    H    SER   6           H        SER   6  -1.245   0.686  -8.779
   41    HA   SER   6           HA       SER   6   0.557   1.920 -10.729
   42    HB2  SER   6          2HB       SER   6  -1.242   2.172 -12.074
   43    HB3  SER   6          3HB       SER   6  -2.022   1.020 -10.991
   44    HG   SER   6           HG       SER   6  -3.355   2.562 -10.529
   45    HA   PRO   7           HA       PRO   7   0.864   5.778  -8.667
   46    HB2  PRO   7          2HB       PRO   7   0.683   7.553 -10.714
   47    HB3  PRO   7          3HB       PRO   7   2.099   6.528 -10.454
   48    HG2  PRO   7          2HG       PRO   7  -0.184   6.158 -12.354
   49    HG3  PRO   7          3HG       PRO   7   1.551   5.918 -12.630
   50    HD2  PRO   7          2HD       PRO   7  -0.144   3.863 -12.147
   51    HD3  PRO   7          3HD       PRO   7   1.553   3.844 -11.626
   52    H    PHE   8           H        PHE   8  -0.327   7.461  -7.797
   53    HA   PHE   8           HA       PHE   8  -3.197   7.347  -8.321
   54    HB2  PHE   8          2HB       PHE   8  -3.460   8.522  -6.212
   55    HB3  PHE   8          3HB       PHE   8  -2.382   7.148  -5.988
   56    HD1  PHE   8           HD1      PHE   8  -0.078   7.455  -5.424
   57    HD2  PHE   8           HD2      PHE   8  -2.591  10.805  -6.185
   58    HE1  PHE   8           HE1      PHE   8   1.627   8.947  -4.466
   59    HE2  PHE   8           HE2      PHE   8  -0.889  12.303  -5.229
   60    HZ   PHE   8           HZ       PHE   8   1.223  11.375  -4.369
   61    H    ARG   9           H        ARG   9  -4.392   9.479  -8.167
   62    HA   ARG   9           HA       ARG   9  -2.913  11.767  -9.189
   63    HB2  ARG   9          2HB       ARG   9  -4.296  12.050 -11.146
   64    HB3  ARG   9          3HB       ARG   9  -3.572  10.448 -11.189
   65    HG2  ARG   9          2HG       ARG   9  -5.677   9.494 -10.352
   66    HG3  ARG   9          3HG       ARG   9  -6.396  11.106 -10.377
   67    HD2  ARG   9          2HD       ARG   9  -5.240  10.697 -12.911
   68    HD3  ARG   9          3HD       ARG   9  -6.106   9.215 -12.510
   69    HE   ARG   9           HE       ARG   9  -7.757  11.403 -11.933
   70   HH11  ARG   9          1HH1      ARG   9  -6.350   9.775 -14.670
   71   HH12  ARG   9          2HH1      ARG   9  -7.629  10.214 -15.753
   72   HH21  ARG   9          1HH2      ARG   9  -9.446  11.987 -13.350
   73   HH22  ARG   9          2HH2      ARG   9  -9.389  11.473 -15.002
  Start of MODEL    7
    1    H1   ARG   1           H        ARG   1   1.386  -1.125   0.475
    2    HA   ARG   1           HA       ARG   1   0.859  -0.221  -2.242
    3    HB2  ARG   1          2HB       ARG   1   3.080   0.818  -0.506
    4    HB3  ARG   1          3HB       ARG   1   3.264   0.746  -2.253
    5    HG2  ARG   1          2HG       ARG   1   2.116   2.621  -2.506
    6    HG3  ARG   1          3HG       ARG   1   0.759   1.970  -1.585
    7    HD2  ARG   1          2HD       ARG   1   1.361   3.804  -0.319
    8    HD3  ARG   1          3HD       ARG   1   2.247   2.504   0.477
    9    HE   ARG   1           HE       ARG   1   4.003   3.473  -1.362
   10   HH11  ARG   1          1HH1      ARG   1   2.138   4.888   1.214
   11   HH12  ARG   1          2HH1      ARG   1   3.292   6.139   1.539
   12   HH21  ARG   1          1HH2      ARG   1   5.531   5.115  -0.944
   13   HH22  ARG   1          2HH2      ARG   1   5.221   6.267   0.310
   14    HA   PRO   2           HA       PRO   2   3.015  -4.333  -1.863
   15    HB2  PRO   2          2HB       PRO   2   1.274  -5.669  -3.461
   16    HB3  PRO   2          3HB       PRO   2   1.026  -5.474  -1.722
   17    HG2  PRO   2          2HG       PRO   2  -0.170  -3.931  -3.992
   18    HG3  PRO   2          3HG       PRO   2  -0.950  -4.542  -2.521
   19    HD2  PRO   2          2HD       PRO   2  -0.191  -1.958  -2.800
   20    HD3  PRO   2          3HD       PRO   2  -0.179  -2.793  -1.234
   21    HA   PRO   3           HA       PRO   3   5.118  -4.113  -5.718
   22    HB2  PRO   3          2HB       PRO   3   5.570  -6.725  -6.307
   23    HB3  PRO   3          3HB       PRO   3   6.418  -5.871  -5.012
   24    HG2  PRO   3          2HG       PRO   3   4.065  -7.714  -4.841
   25    HG3  PRO   3          3HG       PRO   3   5.500  -7.632  -3.802
   26    HD2  PRO   3          2HD       PRO   3   3.123  -6.547  -3.092
   27    HD3  PRO   3          3HD       PRO   3   4.678  -5.850  -2.594
   28    H    GLY   4           H        GLY   4   4.591  -3.851  -7.812
   29    HA2  GLY   4          2HA       GLY   4   3.661  -4.556  -9.884
   30    HA3  GLY   4          3HA       GLY   4   2.546  -5.587  -9.000
   31    H    PHE   5           H        PHE   5   2.112  -3.180  -7.144
   32    HA   PHE   5           HA       PHE   5  -0.179  -2.177  -8.563
   33    HB2  PHE   5          2HB       PHE   5  -0.146  -2.670  -6.097
   34    HB3  PHE   5          3HB       PHE   5   0.893  -1.264  -5.889
   35    HD1  PHE   5           HD1      PHE   5  -2.450  -2.335  -7.066
   36    HD2  PHE   5           HD2      PHE   5  -0.012   0.886  -5.725
   37    HE1  PHE   5           HE1      PHE   5  -4.440  -0.895  -6.918
   38    HE2  PHE   5           HE2      PHE   5  -1.997   2.331  -5.573
   39    HZ   PHE   5           HZ       PHE   5  -4.215   1.441  -6.169
   40    H    SER   6           H        SER   6  -0.553  -0.099  -9.279
   41    HA   SER   6           HA       SER   6   1.846   1.592  -9.528
   42    HB2  SER   6          2HB       SER   6  -0.274   2.301 -11.364
   43    HB3  SER   6          3HB       SER   6   1.386   1.818 -11.712
   44    HG   SER   6           HG       SER   6  -0.926   0.352 -11.813
   45    HA   PRO   7           HA       PRO   7  -0.067   4.911  -7.392
   46    HB2  PRO   7          2HB       PRO   7   0.738   7.072  -8.825
   47    HB3  PRO   7          3HB       PRO   7   1.832   6.140  -7.795
   48    HG2  PRO   7          2HG       PRO   7   1.448   6.005 -10.761
   49    HG3  PRO   7          3HG       PRO   7   2.954   5.982  -9.825
   50    HD2  PRO   7          2HD       PRO   7   1.829   3.734 -10.829
   51    HD3  PRO   7          3HD       PRO   7   2.749   3.745  -9.311
   52    H    PHE   8           H        PHE   8  -1.978   5.975  -7.323
   53    HA   PHE   8           HA       PHE   8  -3.387   6.440  -9.866
   54    HB2  PHE   8          2HB       PHE   8  -5.446   5.667  -8.929
   55    HB3  PHE   8          3HB       PHE   8  -4.236   4.430  -8.599
   56    HD1  PHE   8           HD1      PHE   8  -3.034   4.646  -6.278
   57    HD2  PHE   8           HD2      PHE   8  -6.809   6.373  -7.219
   58    HE1  PHE   8           HE1      PHE   8  -3.581   4.749  -3.881
   59    HE2  PHE   8           HE2      PHE   8  -7.361   6.479  -4.824
   60    HZ   PHE   8           HZ       PHE   8  -5.746   5.668  -3.152
   61    H    ARG   9           H        ARG   9  -4.917   8.165  -9.865
   62    HA   ARG   9           HA       ARG   9  -4.161  10.305  -8.035
   63    HB2  ARG   9          2HB       ARG   9  -4.808  10.203 -10.765
   64    HB3  ARG   9          3HB       ARG   9  -6.141  11.056  -9.999
   65    HG2  ARG   9          2HG       ARG   9  -4.797  12.794  -9.288
   66    HG3  ARG   9          3HG       ARG   9  -3.323  11.828  -9.384
   67    HD2  ARG   9          2HD       ARG   9  -3.049  12.224 -11.594
   68    HD3  ARG   9          3HD       ARG   9  -4.782  12.222 -11.917
   69    HE   ARG   9           HE       ARG   9  -4.809  14.494 -11.618
   70   HH11  ARG   9          1HH1      ARG   9  -1.814  13.207 -10.395
   71   HH12  ARG   9          2HH1      ARG   9  -1.097  14.764 -10.144
   72   HH21  ARG   9          1HH2      ARG   9  -3.876  16.549 -11.291
   73   HH22  ARG   9          2HH2      ARG   9  -2.271  16.665 -10.653
  Start of MODEL    8
    1    H1   ARG   1           H        ARG   1   0.219  -2.177   1.542
    2    HA   ARG   1           HA       ARG   1  -0.419  -0.998  -1.081
    3    HB2  ARG   1          2HB       ARG   1   1.642   0.399  -0.682
    4    HB3  ARG   1          3HB       ARG   1   0.293   0.724   0.398
    5    HG2  ARG   1          2HG       ARG   1   1.535   0.286   2.177
    6    HG3  ARG   1          3HG       ARG   1   1.999  -1.288   1.527
    7    HD2  ARG   1          2HD       ARG   1   3.898  -0.443   0.492
    8    HD3  ARG   1          3HD       ARG   1   3.285   1.211   0.502
    9    HE   ARG   1           HE       ARG   1   4.166   1.485   2.595
   10   HH11  ARG   1          1HH1      ARG   1   4.021  -1.915   1.858
   11   HH12  ARG   1          2HH1      ARG   1   4.908  -2.391   3.268
   12   HH21  ARG   1          1HH2      ARG   1   5.335   0.870   4.455
   13   HH22  ARG   1          2HH2      ARG   1   5.654  -0.807   4.745
   14    HA   PRO   2           HA       PRO   2   2.398  -4.616  -1.852
   15    HB2  PRO   2          2HB       PRO   2   0.985  -5.569  -3.965
   16    HB3  PRO   2          3HB       PRO   2   0.624  -6.009  -2.291
   17    HG2  PRO   2          2HG       PRO   2  -0.704  -3.979  -4.045
   18    HG3  PRO   2          3HG       PRO   2  -1.439  -5.155  -2.940
   19    HD2  PRO   2          2HD       PRO   2  -1.113  -2.548  -2.286
   20    HD3  PRO   2          3HD       PRO   2  -1.036  -3.851  -1.083
   21    HA   PRO   3           HA       PRO   3   4.616  -2.812  -5.192
   22    HB2  PRO   3          2HB       PRO   3   5.529  -4.980  -6.548
   23    HB3  PRO   3          3HB       PRO   3   6.158  -4.501  -4.967
   24    HG2  PRO   3          2HG       PRO   3   4.143  -6.609  -5.644
   25    HG3  PRO   3          3HG       PRO   3   5.492  -6.678  -4.496
   26    HD2  PRO   3          2HD       PRO   3   2.936  -6.247  -3.715
   27    HD3  PRO   3          3HD       PRO   3   4.326  -5.544  -2.863
   28    H    GLY   4           H        GLY   4   4.365  -2.093  -7.271
   29    HA2  GLY   4          2HA       GLY   4   3.595  -2.118  -9.485
   30    HA3  GLY   4          3HA       GLY   4   2.647  -3.551  -9.116
   31    H    PHE   5           H        PHE   5   2.402  -0.913  -6.927
   32    HA   PHE   5           HA       PHE   5  -0.382  -0.658  -7.304
   33    HB2  PHE   5          2HB       PHE   5  -0.157   1.342  -5.815
   34    HB3  PHE   5          3HB       PHE   5   0.582  -0.118  -5.166
   35    HD1  PHE   5           HD1      PHE   5   1.326   3.063  -6.908
   36    HD2  PHE   5           HD2      PHE   5   2.848  -0.164  -4.586
   37    HE1  PHE   5           HE1      PHE   5   3.451   4.272  -6.626
   38    HE2  PHE   5           HE2      PHE   5   4.974   1.041  -4.300
   39    HZ   PHE   5           HZ       PHE   5   5.277   3.262  -5.319
   40    H    SER   6           H        SER   6  -1.612   1.017  -8.194
   41    HA   SER   6           HA       SER   6  -0.296   2.391 -10.409
   42    HB2  SER   6          2HB       SER   6  -2.954   1.314  -9.919
   43    HB3  SER   6          3HB       SER   6  -3.020   2.963 -10.540
   44    HG   SER   6           HG       SER   6  -2.703   2.038 -12.399
   45    HA   PRO   7           HA       PRO   7  -0.452   6.421  -8.686
   46    HB2  PRO   7          2HB       PRO   7  -1.188   7.940 -10.812
   47    HB3  PRO   7          3HB       PRO   7   0.410   7.200 -10.668
   48    HG2  PRO   7          2HG       PRO   7  -1.974   6.271 -12.221
   49    HG3  PRO   7          3HG       PRO   7  -0.268   6.306 -12.704
   50    HD2  PRO   7          2HD       PRO   7  -1.497   4.046 -11.858
   51    HD3  PRO   7          3HD       PRO   7   0.224   4.364 -11.564
   52    H    PHE   8           H        PHE   8  -1.822   8.183  -8.061
   53    HA   PHE   8           HA       PHE   8  -4.668   7.459  -8.098
   54    HB2  PHE   8          2HB       PHE   8  -4.912   8.708  -6.065
   55    HB3  PHE   8          3HB       PHE   8  -3.498   7.675  -5.885
   56    HD1  PHE   8           HD1      PHE   8  -4.726  11.082  -6.075
   57    HD2  PHE   8           HD2      PHE   8  -1.241   8.641  -5.956
   58    HE1  PHE   8           HE1      PHE   8  -3.371  13.052  -5.496
   59    HE2  PHE   8           HE2      PHE   8   0.120  10.607  -5.375
   60    HZ   PHE   8           HZ       PHE   8  -0.945  12.815  -5.144
   61    H    ARG   9           H        ARG   9  -6.198   8.821  -8.873
   62    HA   ARG   9           HA       ARG   9  -5.841  11.594  -9.279
   63    HB2  ARG   9          2HB       ARG   9  -5.754  11.654 -11.725
   64    HB3  ARG   9          3HB       ARG   9  -4.334  10.857 -11.061
   65    HG2  ARG   9          2HG       ARG   9  -6.382   8.921 -11.589
   66    HG3  ARG   9          3HG       ARG   9  -6.080   9.899 -13.027
   67    HD2  ARG   9          2HD       ARG   9  -3.879   9.224 -13.185
   68    HD3  ARG   9          3HD       ARG   9  -3.773   8.819 -11.472
   69    HE   ARG   9           HE       ARG   9  -4.498   6.710 -11.969
   70   HH11  ARG   9          1HH1      ARG   9  -5.237   8.818 -14.640
   71   HH12  ARG   9          2HH1      ARG   9  -5.769   7.534 -15.675
   72   HH21  ARG   9          1HH2      ARG   9  -5.197   5.012 -13.323
   73   HH22  ARG   9          2HH2      ARG   9  -5.747   5.370 -14.924
  Start of MODEL    9
    1    H1   ARG   1           H        ARG   1   2.330  -1.737   0.941
    2    HA   ARG   1           HA       ARG   1   1.624  -0.255  -1.374
    3    HB2  ARG   1          2HB       ARG   1   4.226   0.511  -0.036
    4    HB3  ARG   1          3HB       ARG   1   3.693   1.045  -1.625
    5    HG2  ARG   1          2HG       ARG   1   2.040   1.585   0.810
    6    HG3  ARG   1          3HG       ARG   1   3.397   2.627   0.375
    7    HD2  ARG   1          2HD       ARG   1   2.278   3.564  -1.326
    8    HD3  ARG   1          3HD       ARG   1   1.615   2.020  -1.859
    9    HE   ARG   1           HE       ARG   1  -0.302   2.502  -0.715
   10   HH11  ARG   1          1HH1      ARG   1   2.257   4.545   0.467
   11   HH12  ARG   1          2HH1      ARG   1   1.213   5.491   1.476
   12   HH21  ARG   1          1HH2      ARG   1  -1.687   3.740   0.609
   13   HH22  ARG   1          2HH2      ARG   1  -1.030   5.031   1.556
   14    HA   PRO   2           HA       PRO   2   3.973  -4.245  -1.905
   15    HB2  PRO   2          2HB       PRO   2   2.087  -5.436  -3.453
   16    HB3  PRO   2          3HB       PRO   2   2.069  -5.512  -1.687
   17    HG2  PRO   2          2HG       PRO   2   0.515  -3.729  -3.522
   18    HG3  PRO   2          3HG       PRO   2  -0.033  -4.596  -2.075
   19    HD2  PRO   2          2HD       PRO   2   0.576  -1.957  -2.050
   20    HD3  PRO   2          3HD       PRO   2   0.834  -3.010  -0.644
   21    HA   PRO   3           HA       PRO   3   5.523  -3.336  -5.918
   22    HB2  PRO   3          2HB       PRO   3   5.997  -5.801  -6.952
   23    HB3  PRO   3          3HB       PRO   3   6.977  -5.097  -5.662
   24    HG2  PRO   3          2HG       PRO   3   4.746  -7.083  -5.476
   25    HG3  PRO   3          3HG       PRO   3   6.304  -7.068  -4.629
   26    HD2  PRO   3          2HD       PRO   3   4.004  -6.244  -3.462
   27    HD3  PRO   3          3HD       PRO   3   5.582  -5.535  -3.066
   28    H    GLY   4           H        GLY   4   4.829  -2.943  -7.970
   29    HA2  GLY   4          2HA       GLY   4   3.608  -3.294  -9.941
   30    HA3  GLY   4          3HA       GLY   4   2.715  -4.574  -9.134
   31    H    PHE   5           H        PHE   5   3.034  -1.576  -7.474
   32    HA   PHE   5           HA       PHE   5   0.192  -1.190  -7.500
   33    HB2  PHE   5          2HB       PHE   5   2.038  -0.619  -5.663
   34    HB3  PHE   5          3HB       PHE   5   2.017   0.937  -6.488
   35    HD1  PHE   5           HD1      PHE   5  -0.016  -1.480  -4.594
   36    HD2  PHE   5           HD2      PHE   5   0.203   2.441  -6.234
   37    HE1  PHE   5           HE1      PHE   5  -2.016  -0.837  -3.314
   38    HE2  PHE   5           HE2      PHE   5  -1.796   3.091  -4.956
   39    HZ   PHE   5           HZ       PHE   5  -2.908   1.452  -3.493
   40    H    SER   6           H        SER   6  -0.982   0.469  -8.427
   41    HA   SER   6           HA       SER   6   0.387   1.876 -10.617
   42    HB2  SER   6          2HB       SER   6  -2.290   2.179 -11.125
   43    HB3  SER   6          3HB       SER   6  -1.278   0.901 -11.797
   44    HG   SER   6           HG       SER   6  -2.903   0.766  -9.476
   45    HA   PRO   7           HA       PRO   7  -0.381   5.839  -8.902
   46    HB2  PRO   7          2HB       PRO   7  -1.062   7.301 -11.086
   47    HB3  PRO   7          3HB       PRO   7   0.586   6.736 -10.783
   48    HG2  PRO   7          2HG       PRO   7  -1.515   5.578 -12.574
   49    HG3  PRO   7          3HG       PRO   7   0.216   5.805 -12.882
   50    HD2  PRO   7          2HD       PRO   7  -0.837   3.413 -12.173
   51    HD3  PRO   7          3HD       PRO   7   0.802   3.911 -11.705
   52    H    PHE   8           H        PHE   8  -1.989   7.159  -8.105
   53    HA   PHE   8           HA       PHE   8  -4.741   6.453  -8.886
   54    HB2  PHE   8          2HB       PHE   8  -3.585   6.144  -6.404
   55    HB3  PHE   8          3HB       PHE   8  -4.424   7.683  -6.247
   56    HD1  PHE   8           HD1      PHE   8  -6.464   7.491  -5.238
   57    HD2  PHE   8           HD2      PHE   8  -5.173   4.400  -7.864
   58    HE1  PHE   8           HE1      PHE   8  -8.585   6.298  -4.872
   59    HE2  PHE   8           HE2      PHE   8  -7.292   3.203  -7.503
   60    HZ   PHE   8           HZ       PHE   8  -9.001   4.152  -6.006
   61    H    ARG   9           H        ARG   9  -5.275   8.047 -10.284
   62    HA   ARG   9           HA       ARG   9  -5.450  10.746  -9.196
   63    HB2  ARG   9          2HB       ARG   9  -3.734   9.935 -11.472
   64    HB3  ARG   9          3HB       ARG   9  -4.680  11.400 -11.694
   65    HG2  ARG   9          2HG       ARG   9  -3.404  12.583 -10.287
   66    HG3  ARG   9          3HG       ARG   9  -3.279  11.257  -9.130
   67    HD2  ARG   9          2HD       ARG   9  -1.690  10.174 -10.809
   68    HD3  ARG   9          3HD       ARG   9  -1.642  11.748 -11.600
   69    HE   ARG   9           HE       ARG   9  -1.085  12.212  -8.939
   70   HH11  ARG   9          1HH1      ARG   9   0.306  10.373 -11.547
   71   HH12  ARG   9          2HH1      ARG   9   1.927  10.507 -10.951
   72   HH21  ARG   9          1HH2      ARG   9   1.045  12.396  -8.144
   73   HH22  ARG   9          2HH2      ARG   9   2.346  11.657  -9.015
  Start of MODEL   10
    1    H1   ARG   1           H        ARG   1   2.234  -1.010   0.403
    2    HA   ARG   1           HA       ARG   1   1.763   0.276  -1.853
    3    HB2  ARG   1          2HB       ARG   1   4.456   1.258  -0.890
    4    HB3  ARG   1          3HB       ARG   1   3.827   1.490  -2.516
    5    HG2  ARG   1          2HG       ARG   1   1.818   2.455  -0.871
    6    HG3  ARG   1          3HG       ARG   1   3.314   2.991  -0.103
    7    HD2  ARG   1          2HD       ARG   1   3.276   4.677  -1.567
    8    HD3  ARG   1          3HD       ARG   1   3.782   3.485  -2.764
    9    HE   ARG   1           HE       ARG   1   1.699   3.600  -3.708
   10   HH11  ARG   1          1HH1      ARG   1   1.603   5.047  -0.543
   11   HH12  ARG   1          2HH1      ARG   1  -0.006   5.664  -0.730
   12   HH21  ARG   1          1HH2      ARG   1  -0.419   4.407  -3.967
   13   HH22  ARG   1          2HH2      ARG   1  -1.155   5.298  -2.678
   14    HA   PRO   2           HA       PRO   2   4.128  -3.740  -2.082
   15    HB2  PRO   2          2HB       PRO   2   2.089  -5.170  -3.161
   16    HB3  PRO   2          3HB       PRO   2   2.310  -4.977  -1.418
   17    HG2  PRO   2          2HG       PRO   2   0.470  -3.509  -3.268
   18    HG3  PRO   2          3HG       PRO   2   0.148  -4.150  -1.646
   19    HD2  PRO   2          2HD       PRO   2   0.675  -1.533  -2.100
   20    HD3  PRO   2          3HD       PRO   2   1.151  -2.357  -0.601
   21    HA   PRO   3           HA       PRO   3   5.098  -3.438  -6.360
   22    HB2  PRO   3          2HB       PRO   3   5.503  -6.027  -7.069
   23    HB3  PRO   3          3HB       PRO   3   6.626  -5.125  -6.045
   24    HG2  PRO   3          2HG       PRO   3   4.501  -7.081  -5.259
   25    HG3  PRO   3          3HG       PRO   3   6.157  -6.922  -4.646
   26    HD2  PRO   3          2HD       PRO   3   4.010  -5.952  -3.311
   27    HD3  PRO   3          3HD       PRO   3   5.605  -5.176  -3.247
   28    H    GLY   4           H        GLY   4   4.161  -3.429  -8.366
   29    HA2  GLY   4          2HA       GLY   4   2.707  -4.178 -10.065
   30    HA3  GLY   4          3HA       GLY   4   1.876  -5.178  -8.882
   31    H    PHE   5           H        PHE   5   1.843  -2.741  -7.052
   32    HA   PHE   5           HA       PHE   5  -0.733  -1.795  -7.909
   33    HB2  PHE   5          2HB       PHE   5   0.745  -1.891  -5.460
   34    HB3  PHE   5          3HB       PHE   5   0.230  -0.232  -5.743
   35    HD1  PHE   5           HD1      PHE   5  -2.005   0.417  -5.429
   36    HD2  PHE   5           HD2      PHE   5  -0.973  -3.712  -5.426
   37    HE1  PHE   5           HE1      PHE   5  -4.257  -0.142  -4.609
   38    HE2  PHE   5           HE2      PHE   5  -3.223  -4.278  -4.608
   39    HZ   PHE   5           HZ       PHE   5  -4.869  -2.492  -4.199
   40    H    SER   6           H        SER   6  -1.307   0.297  -8.489
   41    HA   SER   6           HA       SER   6   0.929   1.960  -9.436
   42    HB2  SER   6          2HB       SER   6  -0.224   2.376 -11.338
   43    HB3  SER   6          3HB       SER   6  -1.165   0.955 -10.887
   44    HG   SER   6           HG       SER   6  -2.802   2.250 -10.770
   45    HA   PRO   7           HA       PRO   7  -0.173   5.309  -6.828
   46    HB2  PRO   7          2HB       PRO   7   0.193   7.458  -8.446
   47    HB3  PRO   7          3HB       PRO   7   1.533   6.503  -7.799
   48    HG2  PRO   7          2HG       PRO   7   0.254   6.382 -10.503
   49    HG3  PRO   7          3HG       PRO   7   1.974   6.329 -10.075
   50    HD2  PRO   7          2HD       PRO   7   0.553   4.104 -10.677
   51    HD3  PRO   7          3HD       PRO   7   1.895   4.095  -9.515
   52    H    PHE   8           H        PHE   8  -1.937   6.443  -6.187
   53    HA   PHE   8           HA       PHE   8  -4.068   6.892  -8.170
   54    HB2  PHE   8          2HB       PHE   8  -4.127   5.347  -5.695
   55    HB3  PHE   8          3HB       PHE   8  -5.382   6.581  -5.749
   56    HD1  PHE   8           HD1      PHE   8  -7.372   6.126  -6.821
   57    HD2  PHE   8           HD2      PHE   8  -3.914   3.851  -7.811
   58    HE1  PHE   8           HE1      PHE   8  -8.745   4.668  -8.251
   59    HE2  PHE   8           HE2      PHE   8  -5.280   2.390  -9.243
   60    HZ   PHE   8           HZ       PHE   8  -7.699   2.798  -9.465
   61    H    ARG   9           H        ARG   9  -3.498   9.062  -8.416
   62    HA   ARG   9           HA       ARG   9  -3.095  10.854  -6.271
   63    HB2  ARG   9          2HB       ARG   9  -3.797  11.243  -9.173
   64    HB3  ARG   9          3HB       ARG   9  -3.632  12.603  -8.070
   65    HG2  ARG   9          2HG       ARG   9  -1.366  12.336  -7.857
   66    HG3  ARG   9          3HG       ARG   9  -1.424  10.615  -8.244
   67    HD2  ARG   9          2HD       ARG   9  -0.586  11.352 -10.216
   68    HD3  ARG   9          3HD       ARG   9  -2.295  11.603 -10.568
   69    HE   ARG   9           HE       ARG   9  -1.249  13.914  -9.357
   70   HH11  ARG   9          1HH1      ARG   9  -1.071  12.121 -12.336
   71   HH12  ARG   9          2HH1      ARG   9  -0.707  13.512 -13.304
   72   HH21  ARG   9          1HH2      ARG   9  -0.770  15.752 -10.620
   73   HH22  ARG   9          2HH2      ARG   9  -0.535  15.577 -12.326