*HEADER    MEMBRANE PROTEIN                        29-NOV-17   6F3X              
*TITLE     BACKBONE STRUCTURE OF DES-ARG10-KALLIDIN (DAKD) PEPTIDE IN FROZEN     
*TITLE    2 DDM/CHS DETERGENT MICELLE SOLUTION DETERMINED BY DNP-ENHANCED MAS    
*TITLE    3 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: DAKD 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,G.KUENZE,L.JOEDICKE,J.MEILER,H.MICHEL,C.GLAUBITZ                
*REVDAT   1   10-JAN-18 6F3X    0                                                
# Restraints file 1: DAKD_free.aco
#Talos contraints =10 only
2	ARG	PHI	-74.33		-60.354
2	ARG	PSI	129.482		149.738
3	PRO	PSI	140.856		157.132
4	PRO	PSI	131.184		156.67
5	GLY	PHI	73.812		97.998
5	GLY	PSI	-17.851		19.827
6	PHE	PHI	-79.253		-65.111
6	PHE	PSI	129.946		152.158
7	SER	PHI	-71.944		-58.564
7	SER	PSI	134.001		159.567
8	PRO	PSI	138.47		151.726
  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   1.820  -0.884  -1.799
    3    HB2  LYS   1          2HB       LYS   1   0.704   1.447  -1.978
    4    HB3  LYS   1          3HB       LYS   1   2.319   2.079  -1.685
    5    HG2  LYS   1          2HG       LYS   1   2.157   0.037  -3.786
    6    HG3  LYS   1          3HG       LYS   1   1.294   1.538  -4.130
    7    HD2  LYS   1          2HD       LYS   1   3.251   2.831  -3.935
    8    HD3  LYS   1          3HD       LYS   1   4.132   1.525  -3.139
    9    HE2  LYS   1          2HE       LYS   1   4.566   0.441  -5.097
   10    HE3  LYS   1          3HE       LYS   1   3.084   1.008  -5.866
   11    HZ1  LYS   1          1HZ       LYS   1   4.836   3.173  -5.310
   12    HZ2  LYS   1          2HZ       LYS   1   4.175   2.685  -6.788
   13    HZ3  LYS   1          3HZ       LYS   1   5.622   1.999  -6.242
   14    H    ARG   2           H        ARG   2   3.419   1.453   0.356
   15    HA   ARG   2           HA       ARG   2   6.034   0.911  -0.620
   16    HB2  ARG   2          2HB       ARG   2   4.843   2.476   1.590
   17    HB3  ARG   2          3HB       ARG   2   6.499   1.940   1.838
   18    HG2  ARG   2          2HG       ARG   2   6.659   2.922  -0.677
   19    HG3  ARG   2          3HG       ARG   2   5.422   3.972   0.018
   20    HD2  ARG   2          2HD       ARG   2   7.071   4.182   2.005
   21    HD3  ARG   2          3HD       ARG   2   8.270   3.588   0.857
   22    HE   ARG   2           HE       ARG   2   7.023   5.653  -0.435
   23   HH11  ARG   2          1HH1      ARG   2   8.737   5.278   2.572
   24   HH12  ARG   2          2HH1      ARG   2   9.327   6.907   2.590
   25   HH21  ARG   2          1HH2      ARG   2   7.794   7.800  -0.423
   26   HH22  ARG   2          2HH2      ARG   2   8.789   8.341   0.886
   27    HA   PRO   3           HA       PRO   3   7.247  -2.678   1.591
   28    HB2  PRO   3          2HB       PRO   3   9.807  -2.102   2.285
   29    HB3  PRO   3          3HB       PRO   3   9.319  -2.459   0.624
   30    HG2  PRO   3          2HG       PRO   3   9.794   0.192   1.931
   31    HG3  PRO   3          3HG       PRO   3  10.286  -0.366   0.321
   32    HD2  PRO   3          2HD       PRO   3   8.132   1.226   0.715
   33    HD3  PRO   3          3HD       PRO   3   8.205   0.023  -0.589
   34    HA   PRO   4           HA       PRO   4   6.833  -2.272   5.950
   35    HB2  PRO   4          2HB       PRO   4   8.435  -4.251   6.891
   36    HB3  PRO   4          3HB       PRO   4   6.895  -4.565   6.083
   37    HG2  PRO   4          2HG       PRO   4   9.674  -4.684   4.976
   38    HG3  PRO   4          3HG       PRO   4   8.322  -5.806   4.731
   39    HD2  PRO   4          2HD       PRO   4   9.011  -3.932   2.901
   40    HD3  PRO   4          3HD       PRO   4   7.334  -4.465   3.138
   41    H    GLY   5           H        GLY   5   7.670  -1.076   7.575
   42    HA2  GLY   5          2HA       GLY   5   9.323  -0.181   8.971
   43    HA3  GLY   5          3HA       GLY   5  10.552  -0.842   7.902
   44    H    PHE   6           H        PHE   6   8.001   0.928   6.431
   45    HA   PHE   6           HA       PHE   6   9.783   2.834   5.330
   46    HB2  PHE   6          2HB       PHE   6   7.852   3.801   4.281
   47    HB3  PHE   6          3HB       PHE   6   7.647   2.053   4.268
   48    HD1  PHE   6           HD1      PHE   6   6.008   0.982   5.728
   49    HD2  PHE   6           HD2      PHE   6   6.406   5.216   5.556
   50    HE1  PHE   6           HE1      PHE   6   3.821   1.229   6.829
   51    HE2  PHE   6           HE2      PHE   6   4.220   5.470   6.657
   52    HZ   PHE   6           HZ       PHE   6   2.925   3.475   7.296
   53    H    SER   7           H        SER   7  10.304   4.861   5.935
   54    HA   SER   7           HA       SER   7   9.780   5.674   8.614
   55    HB2  SER   7          2HB       SER   7  11.508   6.504   6.432
   56    HB3  SER   7          3HB       SER   7  10.816   7.893   7.270
   57    HG   SER   7           HG       SER   7  12.651   6.031   8.145
   58    HA   PRO   8           HA       PRO   8   6.235   8.228   8.224
   59    HB2  PRO   8          2HB       PRO   8   6.845  10.329   9.830
   60    HB3  PRO   8          3HB       PRO   8   6.461   8.721  10.456
   61    HG2  PRO   8          2HG       PRO   8   9.134  10.002  10.037
   62    HG3  PRO   8          3HG       PRO   8   8.559   9.037  11.409
   63    HD2  PRO   8          2HD       PRO   8  10.136   8.008   9.463
   64    HD3  PRO   8          3HD       PRO   8   8.916   7.039  10.315
   65    H    PHE   9           H        PHE   9   5.445   9.736   6.863
   66    HA   PHE   9           HA       PHE   9   5.370  11.341   5.254
   67    HB2  PHE   9          2HB       PHE   9   6.790  12.454   7.437
   68    HB3  PHE   9          3HB       PHE   9   7.624  12.965   5.973
   69    HD1  PHE   9           HD1      PHE   9   4.982  13.664   8.182
   70    HD2  PHE   9           HD2      PHE   9   6.086  13.901   4.078
   71    HE1  PHE   9           HE1      PHE   9   3.277  15.402   7.827
   72    HE2  PHE   9           HE2      PHE   9   4.384  15.640   3.717
   73    HZ   PHE   9           HZ       PHE   9   2.978  16.394   5.593
  Start of MODEL    2
    1    H1   LYS   1           H        LYS   1   4.100   2.441  -5.064
    2    HA   LYS   1           HA       LYS   1   4.205   2.720  -2.604
    3    HB2  LYS   1          2HB       LYS   1   3.864  -0.060  -3.713
    4    HB3  LYS   1          3HB       LYS   1   3.618   0.295  -2.008
    5    HG2  LYS   1          2HG       LYS   1   1.667   1.372  -2.371
    6    HG3  LYS   1          3HG       LYS   1   2.188   2.025  -3.926
    7    HD2  LYS   1          2HD       LYS   1   0.511   0.487  -4.476
    8    HD3  LYS   1          3HD       LYS   1   2.015  -0.384  -4.782
    9    HE2  LYS   1          2HE       LYS   1   0.697  -1.924  -3.626
   10    HE3  LYS   1          3HE       LYS   1   1.763  -1.264  -2.387
   11    HZ1  LYS   1          1HZ       LYS   1  -1.016  -1.310  -2.394
   12    HZ2  LYS   1          2HZ       LYS   1  -0.563   0.312  -2.553
   13    HZ3  LYS   1          3HZ       LYS   1   0.004  -0.601  -1.246
   14    H    ARG   2           H        ARG   2   5.710   2.952  -1.099
   15    HA   ARG   2           HA       ARG   2   8.287   1.759  -1.318
   16    HB2  ARG   2          2HB       ARG   2   6.922   3.562   0.625
   17    HB3  ARG   2          3HB       ARG   2   8.374   2.724   1.156
   18    HG2  ARG   2          2HG       ARG   2   9.697   4.093   0.011
   19    HG3  ARG   2          3HG       ARG   2   8.713   3.951  -1.447
   20    HD2  ARG   2          2HD       ARG   2   7.923   5.659   0.900
   21    HD3  ARG   2          3HD       ARG   2   8.899   6.265  -0.437
   22    HE   ARG   2           HE       ARG   2   6.082   5.812  -0.438
   23   HH11  ARG   2          1HH1      ARG   2   8.927   5.818  -2.444
   24   HH12  ARG   2          2HH1      ARG   2   8.054   6.138  -3.906
   25   HH21  ARG   2          1HH2      ARG   2   4.921   6.235  -2.356
   26   HH22  ARG   2          2HH2      ARG   2   5.776   6.376  -3.855
   27    HA   PRO   3           HA       PRO   3   7.887  -1.951   0.988
   28    HB2  PRO   3          2HB       PRO   3  10.198  -2.008   2.412
   29    HB3  PRO   3          3HB       PRO   3  10.138  -2.282   0.667
   30    HG2  PRO   3          2HG       PRO   3  10.852   0.206   2.170
   31    HG3  PRO   3          3HG       PRO   3  11.635  -0.505   0.747
   32    HD2  PRO   3          2HD       PRO   3   9.920   1.584   0.575
   33    HD3  PRO   3          3HD       PRO   3  10.068   0.362  -0.704
   34    HA   PRO   4           HA       PRO   4   6.345  -1.324   5.058
   35    HB2  PRO   4          2HB       PRO   4   7.069  -3.610   6.331
   36    HB3  PRO   4          3HB       PRO   4   5.800  -3.555   5.102
   37    HG2  PRO   4          2HG       PRO   4   8.661  -4.394   4.835
   38    HG3  PRO   4          3HG       PRO   4   7.206  -5.152   4.163
   39    HD2  PRO   4          2HD       PRO   4   8.833  -3.564   2.693
   40    HD3  PRO   4          3HD       PRO   4   7.082  -3.656   2.414
   41    H    GLY   5           H        GLY   5   6.898  -0.607   7.105
   42    HA2  GLY   5          2HA       GLY   5   8.331  -0.277   8.950
   43    HA3  GLY   5          3HA       GLY   5   9.675  -0.864   7.982
   44    H    PHE   6           H        PHE   6   7.603   1.450   6.515
   45    HA   PHE   6           HA       PHE   6   9.704   3.298   6.125
   46    HB2  PHE   6          2HB       PHE   6   8.053   4.706   5.069
   47    HB3  PHE   6          3HB       PHE   6   7.733   3.036   4.614
   48    HD1  PHE   6           HD1      PHE   6   5.847   1.815   5.666
   49    HD2  PHE   6           HD2      PHE   6   6.467   5.983   6.266
   50    HE1  PHE   6           HE1      PHE   6   3.527   2.043   6.455
   51    HE2  PHE   6           HE2      PHE   6   4.149   6.218   7.057
   52    HZ   PHE   6           HZ       PHE   6   2.676   4.246   7.153
   53    H    SER   7           H        SER   7  10.325   5.065   7.229
   54    HA   SER   7           HA       SER   7   9.517   5.395   9.920
   55    HB2  SER   7          2HB       SER   7  10.815   7.738   9.307
   56    HB3  SER   7          3HB       SER   7  11.607   6.245   9.811
   57    HG   SER   7           HG       SER   7  12.111   7.450   7.647
   58    HA   PRO   8           HA       PRO   8   6.173   8.227   9.744
   59    HB2  PRO   8          2HB       PRO   8   6.714   9.903  11.811
   60    HB3  PRO   8          3HB       PRO   8   6.181   8.234  12.042
   61    HG2  PRO   8          2HG       PRO   8   8.947   9.373  12.160
   62    HG3  PRO   8          3HG       PRO   8   8.177   8.191  13.235
   63    HD2  PRO   8          2HD       PRO   8   9.900   7.471  11.273
   64    HD3  PRO   8          3HD       PRO   8   8.546   6.441  11.781
   65    H    PHE   9           H        PHE   9   5.589  10.089   8.744
   66    HA   PHE   9           HA       PHE   9   7.455  11.552   7.264
   67    HB2  PHE   9          2HB       PHE   9   4.751  11.314   7.215
   68    HB3  PHE   9          3HB       PHE   9   4.920  12.928   7.898
   69    HD1  PHE   9           HD1      PHE   9   5.422  10.838   4.952
   70    HD2  PHE   9           HD2      PHE   9   5.888  14.734   6.602
   71    HE1  PHE   9           HE1      PHE   9   5.789  11.746   2.695
   72    HE2  PHE   9           HE2      PHE   9   6.255  15.648   4.348
   73    HZ   PHE   9           HZ       PHE   9   6.205  14.155   2.390
  Start of MODEL    3
    1    H1   LYS   1           H        LYS   1   1.845   1.096  -0.349
    2    HA   LYS   1           HA       LYS   1   2.918   0.232  -2.172
    3    HB2  LYS   1          2HB       LYS   1   3.255   3.142  -2.603
    4    HB3  LYS   1          3HB       LYS   1   4.402   2.101  -3.435
    5    HG2  LYS   1          2HG       LYS   1   2.894   1.505  -4.950
    6    HG3  LYS   1          3HG       LYS   1   1.691   1.135  -3.713
    7    HD2  LYS   1          2HD       LYS   1   2.313   3.970  -4.466
    8    HD3  LYS   1          3HD       LYS   1   1.180   3.005  -5.415
    9    HE2  LYS   1          2HE       LYS   1   0.917   3.281  -2.437
   10    HE3  LYS   1          3HE       LYS   1   0.230   4.471  -3.541
   11    HZ1  LYS   1          1HZ       LYS   1  -1.293   2.629  -2.805
   12    HZ2  LYS   1          2HZ       LYS   1  -0.365   1.578  -3.752
   13    HZ3  LYS   1          3HZ       LYS   1  -1.188   2.866  -4.477
   14    H    ARG   2           H        ARG   2   4.643   2.360  -0.003
   15    HA   ARG   2           HA       ARG   2   7.254   1.403  -0.591
   16    HB2  ARG   2          2HB       ARG   2   6.016   3.056   1.557
   17    HB3  ARG   2          3HB       ARG   2   7.593   2.346   1.872
   18    HG2  ARG   2          2HG       ARG   2   8.551   3.479  -0.004
   19    HG3  ARG   2          3HG       ARG   2   6.966   4.054  -0.523
   20    HD2  ARG   2          2HD       ARG   2   6.933   5.723   0.992
   21    HD3  ARG   2          3HD       ARG   2   7.712   4.746   2.236
   22    HE   ARG   2           HE       ARG   2   9.633   5.304   0.311
   23   HH11  ARG   2          1HH1      ARG   2   7.654   7.046   2.585
   24   HH12  ARG   2          2HH1      ARG   2   8.799   8.329   2.796
   25   HH21  ARG   2          1HH2      ARG   2  11.148   6.988   0.581
   26   HH22  ARG   2          2HH2      ARG   2  10.785   8.296   1.655
   27    HA   PRO   3           HA       PRO   3   7.519  -2.350   1.664
   28    HB2  PRO   3          2HB       PRO   3  10.002  -2.207   2.752
   29    HB3  PRO   3          3HB       PRO   3   9.723  -2.468   1.026
   30    HG2  PRO   3          2HG       PRO   3  10.412   0.061   2.472
   31    HG3  PRO   3          3HG       PRO   3  11.050  -0.560   0.938
   32    HD2  PRO   3          2HD       PRO   3   9.146   1.361   1.052
   33    HD3  PRO   3          3HD       PRO   3   9.223   0.171  -0.262
   34    HA   PRO   4           HA       PRO   4   6.513  -1.908   5.922
   35    HB2  PRO   4          2HB       PRO   4   7.611  -4.129   7.031
   36    HB3  PRO   4          3HB       PRO   4   6.183  -4.181   5.991
   37    HG2  PRO   4          2HG       PRO   4   9.043  -4.748   5.311
   38    HG3  PRO   4          3HG       PRO   4   7.582  -5.631   4.830
   39    HD2  PRO   4          2HD       PRO   4   8.836  -3.885   3.184
   40    HD3  PRO   4          3HD       PRO   4   7.079  -4.137   3.150
   41    H    GLY   5           H        GLY   5   7.292  -0.695   7.534
   42    HA2  GLY   5          2HA       GLY   5   8.847  -0.195   9.258
   43    HA3  GLY   5          3HA       GLY   5  10.105  -0.977   8.313
   44    H    PHE   6           H        PHE   6   8.017   1.176   6.638
   45    HA   PHE   6           HA       PHE   6  10.205   2.910   5.997
   46    HB2  PHE   6          2HB       PHE   6   8.662   4.043   4.542
   47    HB3  PHE   6          3HB       PHE   6   8.363   2.314   4.405
   48    HD1  PHE   6           HD1      PHE   6   7.016   5.524   5.410
   49    HD2  PHE   6           HD2      PHE   6   6.361   1.319   5.431
   50    HE1  PHE   6           HE1      PHE   6   4.643   5.900   5.941
   51    HE2  PHE   6           HE2      PHE   6   3.988   1.687   5.961
   52    HZ   PHE   6           HZ       PHE   6   3.125   3.980   6.217
   53    H    SER   7           H        SER   7  10.669   4.908   6.749
   54    HA   SER   7           HA       SER   7   9.582   5.699   9.261
   55    HB2  SER   7          2HB       SER   7  11.852   6.379   7.646
   56    HB3  SER   7          3HB       SER   7  11.031   7.862   8.133
   57    HG   SER   7           HG       SER   7  11.672   5.793   9.957
   58    HA   PRO   8           HA       PRO   8   6.360   8.459   8.146
   59    HB2  PRO   8          2HB       PRO   8   6.689  10.491   9.916
   60    HB3  PRO   8          3HB       PRO   8   6.088   8.896  10.385
   61    HG2  PRO   8          2HG       PRO   8   8.848  10.029  10.633
   62    HG3  PRO   8          3HG       PRO   8   7.921   9.072  11.804
   63    HD2  PRO   8          2HD       PRO   8   9.851   7.991  10.242
   64    HD3  PRO   8          3HD       PRO   8   8.418   7.079  10.759
   65    H    PHE   9           H        PHE   9   5.883  10.275   6.933
   66    HA   PHE   9           HA       PHE   9   8.158  11.988   6.181
   67    HB2  PHE   9          2HB       PHE   9   7.381  12.012   3.882
   68    HB3  PHE   9          3HB       PHE   9   7.628  10.346   4.396
   69    HD1  PHE   9           HD1      PHE   9   5.674   8.918   4.922
   70    HD2  PHE   9           HD2      PHE   9   5.249  12.799   3.228
   71    HE1  PHE   9           HE1      PHE   9   3.372   8.368   4.248
   72    HE2  PHE   9           HE2      PHE   9   2.947  12.257   2.552
   73    HZ   PHE   9           HZ       PHE   9   2.005  10.039   3.062
  Start of MODEL    4
    1    H1   LYS   1           H        LYS   1   3.109   0.260  -4.069
    2    HA   LYS   1           HA       LYS   1   3.977   2.779  -3.004
    3    HB2  LYS   1          2HB       LYS   1   1.855   1.185  -2.487
    4    HB3  LYS   1          3HB       LYS   1   2.915   0.720  -1.162
    5    HG2  LYS   1          2HG       LYS   1   2.912   3.558  -1.362
    6    HG3  LYS   1          3HG       LYS   1   1.242   2.985  -1.363
    7    HD2  LYS   1          2HD       LYS   1   1.423   2.045   0.735
    8    HD3  LYS   1          3HD       LYS   1   3.175   1.860   0.616
    9    HE2  LYS   1          2HE       LYS   1   3.081   3.624   2.059
   10    HE3  LYS   1          3HE       LYS   1   3.082   4.502   0.530
   11    HZ1  LYS   1          1HZ       LYS   1   0.439   3.802   1.270
   12    HZ2  LYS   1          2HZ       LYS   1   1.097   5.335   0.993
   13    HZ3  LYS   1          3HZ       LYS   1   1.188   4.643   2.533
   14    H    ARG   2           H        ARG   2   4.987   2.825  -0.756
   15    HA   ARG   2           HA       ARG   2   7.542   1.585  -0.904
   16    HB2  ARG   2          2HB       ARG   2   6.209   3.565   0.782
   17    HB3  ARG   2          3HB       ARG   2   7.320   2.538   1.678
   18    HG2  ARG   2          2HG       ARG   2   8.629   4.339   1.026
   19    HG3  ARG   2          3HG       ARG   2   9.012   3.095  -0.166
   20    HD2  ARG   2          2HD       ARG   2   7.449   4.113  -1.739
   21    HD3  ARG   2          3HD       ARG   2   7.034   5.341  -0.544
   22    HE   ARG   2           HE       ARG   2   8.910   6.480  -1.154
   23   HH11  ARG   2          1HH1      ARG   2   9.275   3.151  -2.109
   24   HH12  ARG   2          2HH1      ARG   2  10.778   3.416  -2.930
   25   HH21  ARG   2          1HH2      ARG   2  10.888   6.840  -2.232
   26   HH22  ARG   2          2HH2      ARG   2  11.695   5.514  -2.999
   27    HA   PRO   3           HA       PRO   3   7.024  -2.123   1.381
   28    HB2  PRO   3          2HB       PRO   3   9.296  -2.221   2.864
   29    HB3  PRO   3          3HB       PRO   3   9.276  -2.490   1.117
   30    HG2  PRO   3          2HG       PRO   3   9.992  -0.017   2.644
   31    HG3  PRO   3          3HG       PRO   3  10.800  -0.737   1.240
   32    HD2  PRO   3          2HD       PRO   3   9.123   1.379   1.029
   33    HD3  PRO   3          3HD       PRO   3   9.285   0.157  -0.249
   34    HA   PRO   4           HA       PRO   4   5.388  -1.480   5.412
   35    HB2  PRO   4          2HB       PRO   4   6.042  -3.780   6.698
   36    HB3  PRO   4          3HB       PRO   4   4.806  -3.702   5.436
   37    HG2  PRO   4          2HG       PRO   4   7.659  -4.587   5.241
   38    HG3  PRO   4          3HG       PRO   4   6.210  -5.320   4.530
   39    HD2  PRO   4          2HD       PRO   4   7.899  -3.755   3.105
   40    HD3  PRO   4          3HD       PRO   4   6.155  -3.818   2.782
   41    H    GLY   5           H        GLY   5   5.896  -0.805   7.491
   42    HA2  GLY   5          2HA       GLY   5   7.219  -0.235   9.301
   43    HA3  GLY   5          3HA       GLY   5   8.502  -1.228   8.627
   44    H    PHE   6           H        PHE   6   7.118   1.138   6.556
   45    HA   PHE   6           HA       PHE   6   9.616   2.491   6.287
   46    HB2  PHE   6          2HB       PHE   6   8.156   2.253   4.363
   47    HB3  PHE   6          3HB       PHE   6   6.873   3.134   5.187
   48    HD1  PHE   6           HD1      PHE   6  10.481   3.650   4.368
   49    HD2  PHE   6           HD2      PHE   6   6.556   5.291   4.500
   50    HE1  PHE   6           HE1      PHE   6  11.334   5.758   3.429
   51    HE2  PHE   6           HE2      PHE   6   7.403   7.401   3.561
   52    HZ   PHE   6           HZ       PHE   6   9.795   7.637   3.023
   53    H    SER   7           H        SER   7  10.201   4.545   6.920
   54    HA   SER   7           HA       SER   7   9.215   5.476   9.377
   55    HB2  SER   7          2HB       SER   7  10.535   7.639   8.537
   56    HB3  SER   7          3HB       SER   7  11.377   6.182   9.064
   57    HG   SER   7           HG       SER   7  10.824   7.017   6.415
   58    HA   PRO   8           HA       PRO   8   5.853   8.126   8.421
   59    HB2  PRO   8          2HB       PRO   8   6.265  10.224  10.095
   60    HB3  PRO   8          3HB       PRO   8   5.740   8.633  10.659
   61    HG2  PRO   8          2HG       PRO   8   8.482   9.833  10.661
   62    HG3  PRO   8          3HG       PRO   8   7.670   8.897  11.929
   63    HD2  PRO   8          2HD       PRO   8   9.502   7.805  10.261
   64    HD3  PRO   8          3HD       PRO   8   8.135   6.880  10.914
   65    H    PHE   9           H        PHE   9   5.289   9.743   7.042
   66    HA   PHE   9           HA       PHE   9   7.480  11.402   5.987
   67    HB2  PHE   9          2HB       PHE   9   6.175  11.541   3.906
   68    HB3  PHE   9          3HB       PHE   9   6.521   9.869   4.336
   69    HD1  PHE   9           HD1      PHE   9   4.759   8.375   5.048
   70    HD2  PHE   9           HD2      PHE   9   3.927  12.416   4.003
   71    HE1  PHE   9           HE1      PHE   9   2.361   7.843   4.915
   72    HE2  PHE   9           HE2      PHE   9   1.527  11.891   3.869
   73    HZ   PHE   9           HZ       PHE   9   0.741   9.602   4.326
  Start of MODEL    5
    1    H1   LYS   1           H        LYS   1   3.415   2.733  -4.362
    2    HA   LYS   1           HA       LYS   1   3.309   1.454  -2.322
    3    HB2  LYS   1          2HB       LYS   1   4.244  -0.351  -4.561
    4    HB3  LYS   1          3HB       LYS   1   3.331  -0.850  -3.143
    5    HG2  LYS   1          2HG       LYS   1   1.789   1.164  -4.238
    6    HG3  LYS   1          3HG       LYS   1   2.408   0.288  -5.641
    7    HD2  LYS   1          2HD       LYS   1   0.479  -0.888  -5.159
    8    HD3  LYS   1          3HD       LYS   1   1.698  -1.824  -4.291
    9    HE2  LYS   1          2HE       LYS   1   1.022  -0.042  -2.388
   10    HE3  LYS   1          3HE       LYS   1  -0.504  -0.149  -3.264
   11    HZ1  LYS   1          1HZ       LYS   1   1.000  -2.460  -2.160
   12    HZ2  LYS   1          2HZ       LYS   1  -0.492  -2.533  -2.955
   13    HZ3  LYS   1          3HZ       LYS   1  -0.370  -1.760  -1.455
   14    H    ARG   2           H        ARG   2   5.241   2.469  -1.265
   15    HA   ARG   2           HA       ARG   2   7.791   1.240  -1.448
   16    HB2  ARG   2          2HB       ARG   2   6.501   3.281   0.239
   17    HB3  ARG   2          3HB       ARG   2   7.788   2.381   1.030
   18    HG2  ARG   2          2HG       ARG   2   9.404   3.311  -0.236
   19    HG3  ARG   2          3HG       ARG   2   8.386   3.385  -1.675
   20    HD2  ARG   2          2HD       ARG   2   7.798   5.495  -1.258
   21    HD3  ARG   2          3HD       ARG   2   7.419   5.130   0.424
   22    HE   ARG   2           HE       ARG   2  10.232   5.286  -0.054
   23   HH11  ARG   2          1HH1      ARG   2   7.362   7.166   0.535
   24   HH12  ARG   2          2HH1      ARG   2   8.223   8.507   1.216
   25   HH21  ARG   2          1HH2      ARG   2  11.376   7.044   0.841
   26   HH22  ARG   2          2HH2      ARG   2  10.506   8.437   1.389
   27    HA   PRO   3           HA       PRO   3   7.474  -2.289   1.138
   28    HB2  PRO   3          2HB       PRO   3   9.830  -2.240   2.486
   29    HB3  PRO   3          3HB       PRO   3   9.714  -2.643   0.769
   30    HG2  PRO   3          2HG       PRO   3  10.471  -0.050   2.060
   31    HG3  PRO   3          3HG       PRO   3  11.209  -0.864   0.668
   32    HD2  PRO   3          2HD       PRO   3   9.485   1.206   0.398
   33    HD3  PRO   3          3HD       PRO   3   9.594  -0.108  -0.792
   34    HA   PRO   4           HA       PRO   4   6.064  -1.361   5.198
   35    HB2  PRO   4          2HB       PRO   4   6.834  -3.547   6.613
   36    HB3  PRO   4          3HB       PRO   4   5.526  -3.583   5.425
   37    HG2  PRO   4          2HG       PRO   4   8.379  -4.440   5.128
   38    HG3  PRO   4          3HG       PRO   4   6.904  -5.246   4.562
   39    HD2  PRO   4          2HD       PRO   4   8.478  -3.771   2.925
   40    HD3  PRO   4          3HD       PRO   4   6.720  -3.883   2.712
   41    H    GLY   5           H        GLY   5   6.678  -0.559   7.212
   42    HA2  GLY   5          2HA       GLY   5   8.136   0.020   8.940
   43    HA3  GLY   5          3HA       GLY   5   9.440  -0.779   8.076
   44    H    PHE   6           H        PHE   6   7.524   1.443   6.289
   45    HA   PHE   6           HA       PHE   6   9.743   3.083   5.675
   46    HB2  PHE   6          2HB       PHE   6   8.196   4.430   4.411
   47    HB3  PHE   6          3HB       PHE   6   7.757   2.739   4.195
   48    HD1  PHE   6           HD1      PHE   6   5.783   1.818   5.369
   49    HD2  PHE   6           HD2      PHE   6   6.711   5.972   5.419
   50    HE1  PHE   6           HE1      PHE   6   3.485   2.319   6.095
   51    HE2  PHE   6           HE2      PHE   6   4.415   6.479   6.145
   52    HZ   PHE   6           HZ       PHE   6   2.800   4.652   6.485
   53    H    SER   7           H        SER   7  10.469   4.946   6.530
   54    HA   SER   7           HA       SER   7   9.623   5.699   9.137
   55    HB2  SER   7          2HB       SER   7  11.793   6.358   7.326
   56    HB3  SER   7          3HB       SER   7  11.182   7.796   8.143
   57    HG   SER   7           HG       SER   7  12.823   6.043   9.128
   58    HA   PRO   8           HA       PRO   8   6.606   8.798   8.405
   59    HB2  PRO   8          2HB       PRO   8   7.244  10.685  10.249
   60    HB3  PRO   8          3HB       PRO   8   6.529   9.127  10.678
   61    HG2  PRO   8          2HG       PRO   8   9.394   9.990  10.782
   62    HG3  PRO   8          3HG       PRO   8   8.463   9.054  11.967
   63    HD2  PRO   8          2HD       PRO   8  10.172   7.897  10.213
   64    HD3  PRO   8          3HD       PRO   8   8.699   7.088  10.786
   65    H    PHE   9           H        PHE   9   6.252  10.572   7.159
   66    HA   PHE   9           HA       PHE   9   8.303  11.607   5.566
   67    HB2  PHE   9          2HB       PHE   9   6.655  13.186   4.735
   68    HB3  PHE   9          3HB       PHE   9   5.903  11.608   4.942
   69    HD1  PHE   9           HD1      PHE   9   4.286  11.224   6.721
   70    HD2  PHE   9           HD2      PHE   9   6.020  15.060   6.091
   71    HE1  PHE   9           HE1      PHE   9   2.536  12.241   8.120
   72    HE2  PHE   9           HE2      PHE   9   4.273  16.082   7.490
   73    HZ   PHE   9           HZ       PHE   9   2.529  14.673   8.507
  Start of MODEL    6
    1    H1   LYS   1           H        LYS   1   4.428   0.794  -4.780
    2    HA   LYS   1           HA       LYS   1   4.375   2.157  -2.954
    3    HB2  LYS   1          2HB       LYS   1   2.836  -0.182  -2.075
    4    HB3  LYS   1          3HB       LYS   1   3.597   0.702  -0.759
    5    HG2  LYS   1          2HG       LYS   1   2.536   2.775  -1.591
    6    HG3  LYS   1          3HG       LYS   1   1.700   1.815  -2.814
    7    HD2  LYS   1          2HD       LYS   1   0.545   0.562  -1.111
    8    HD3  LYS   1          3HD       LYS   1   1.476   1.358   0.160
    9    HE2  LYS   1          2HE       LYS   1   0.062   3.183  -1.651
   10    HE3  LYS   1          3HE       LYS   1  -0.990   2.140  -0.695
   11    HZ1  LYS   1          1HZ       LYS   1   1.088   3.233   0.903
   12    HZ2  LYS   1          2HZ       LYS   1  -0.588   3.344   1.105
   13    HZ3  LYS   1          3HZ       LYS   1   0.222   4.466   0.132
   14    H    ARG   2           H        ARG   2   5.343   2.331  -0.664
   15    HA   ARG   2           HA       ARG   2   8.043   1.452  -0.809
   16    HB2  ARG   2          2HB       ARG   2   6.415   3.102   1.039
   17    HB3  ARG   2          3HB       ARG   2   7.857   2.360   1.719
   18    HG2  ARG   2          2HG       ARG   2   8.403   4.562   0.963
   19    HG3  ARG   2          3HG       ARG   2   9.188   3.390  -0.098
   20    HD2  ARG   2          2HD       ARG   2   7.206   3.659  -1.645
   21    HD3  ARG   2          3HD       ARG   2   6.725   5.030  -0.646
   22    HE   ARG   2           HE       ARG   2   9.381   5.417  -1.388
   23   HH11  ARG   2          1HH1      ARG   2   6.245   5.226  -2.887
   24   HH12  ARG   2          2HH1      ARG   2   6.661   6.281  -4.196
   25   HH21  ARG   2          1HH2      ARG   2   9.942   6.808  -3.107
   26   HH22  ARG   2          2HH2      ARG   2   8.765   7.180  -4.321
   27    HA   PRO   3           HA       PRO   3   8.029  -2.317   1.436
   28    HB2  PRO   3          2HB       PRO   3  10.288  -2.118   2.929
   29    HB3  PRO   3          3HB       PRO   3  10.312  -2.369   1.180
   30    HG2  PRO   3          2HG       PRO   3  10.675   0.163   2.736
   31    HG3  PRO   3          3HG       PRO   3  11.580  -0.425   1.329
   32    HD2  PRO   3          2HD       PRO   3   9.630   1.444   1.131
   33    HD3  PRO   3          3HD       PRO   3   9.962   0.270  -0.159
   34    HA   PRO   4           HA       PRO   4   6.306  -1.947   5.464
   35    HB2  PRO   4          2HB       PRO   4   7.263  -4.150   6.730
   36    HB3  PRO   4          3HB       PRO   4   6.034  -4.229   5.463
   37    HG2  PRO   4          2HG       PRO   4   8.982  -4.712   5.273
   38    HG3  PRO   4          3HG       PRO   4   7.649  -5.629   4.547
   39    HD2  PRO   4          2HD       PRO   4   9.113  -3.832   3.148
   40    HD3  PRO   4          3HD       PRO   4   7.395  -4.130   2.815
   41    H    GLY   5           H        GLY   5   6.717  -0.987   7.395
   42    HA2  GLY   5          2HA       GLY   5   7.993  -0.477   9.316
   43    HA3  GLY   5          3HA       GLY   5   9.429  -1.064   8.489
   44    H    PHE   6           H        PHE   6   7.377   1.053   6.725
   45    HA   PHE   6           HA       PHE   6   9.459   3.017   6.543
   46    HB2  PHE   6          2HB       PHE   6   7.657   2.274   4.769
   47    HB3  PHE   6          3HB       PHE   6   6.686   3.523   5.541
   48    HD1  PHE   6           HD1      PHE   6  10.129   3.056   4.180
   49    HD2  PHE   6           HD2      PHE   6   6.780   5.639   4.663
   50    HE1  PHE   6           HE1      PHE   6  11.255   4.766   2.817
   51    HE2  PHE   6           HE2      PHE   6   7.901   7.352   3.300
   52    HZ   PHE   6           HZ       PHE   6  10.141   6.917   2.374
   53    H    SER   7           H        SER   7   9.332   5.212   7.155
   54    HA   SER   7           HA       SER   7   8.149   5.637   9.711
   55    HB2  SER   7          2HB       SER   7   8.918   8.138   8.724
   56    HB3  SER   7          3HB       SER   7   9.878   7.068   9.745
   57    HG   SER   7           HG       SER   7  10.135   7.651   7.076
   58    HA   PRO   8           HA       PRO   8   4.275   7.456   8.754
   59    HB2  PRO   8          2HB       PRO   8   4.106   9.467  10.570
   60    HB3  PRO   8          3HB       PRO   8   3.967   7.760  11.011
   61    HG2  PRO   8          2HG       PRO   8   6.331   9.584  11.220
   62    HG3  PRO   8          3HG       PRO   8   5.731   8.392  12.387
   63    HD2  PRO   8          2HD       PRO   8   7.829   7.898  10.748
   64    HD3  PRO   8          3HD       PRO   8   6.709   6.625  11.276
   65    H    PHE   9           H        PHE   9   3.319   9.061   7.551
   66    HA   PHE   9           HA       PHE   9   4.541  11.626   7.167
   67    HB2  PHE   9          2HB       PHE   9   5.280   9.479   5.411
   68    HB3  PHE   9          3HB       PHE   9   4.363  10.678   4.506
   69    HD1  PHE   9           HD1      PHE   9   5.106  13.209   5.406
   70    HD2  PHE   9           HD2      PHE   9   7.537   9.724   5.155
   71    HE1  PHE   9           HE1      PHE   9   7.113  14.624   5.245
   72    HE2  PHE   9           HE2      PHE   9   9.547  11.133   4.995
   73    HZ   PHE   9           HZ       PHE   9   9.337  13.587   5.040
  Start of MODEL    7
    1    H1   LYS   1           H        LYS   1   3.600   3.660  -2.898
    2    HA   LYS   1           HA       LYS   1   2.802   1.110  -1.670
    3    HB2  LYS   1          2HB       LYS   1   2.720   1.705  -4.271
    4    HB3  LYS   1          3HB       LYS   1   4.397   1.181  -4.182
    5    HG2  LYS   1          2HG       LYS   1   3.695  -0.907  -4.379
    6    HG3  LYS   1          3HG       LYS   1   2.922  -0.755  -2.799
    7    HD2  LYS   1          2HD       LYS   1   1.029   0.407  -4.229
    8    HD3  LYS   1          3HD       LYS   1   1.743  -0.555  -5.526
    9    HE2  LYS   1          2HE       LYS   1   1.531  -2.547  -3.976
   10    HE3  LYS   1          3HE       LYS   1   0.541  -1.519  -2.941
   11    HZ1  LYS   1          1HZ       LYS   1  -0.918  -2.724  -4.333
   12    HZ2  LYS   1          2HZ       LYS   1  -0.030  -2.360  -5.725
   13    HZ3  LYS   1          3HZ       LYS   1  -0.897  -1.142  -4.934
   14    H    ARG   2           H        ARG   2   4.620   2.770  -0.309
   15    HA   ARG   2           HA       ARG   2   7.315   1.994  -0.836
   16    HB2  ARG   2          2HB       ARG   2   5.892   3.623   1.154
   17    HB3  ARG   2          3HB       ARG   2   7.318   2.806   1.779
   18    HG2  ARG   2          2HG       ARG   2   8.715   4.159   0.684
   19    HG3  ARG   2          3HG       ARG   2   7.754   4.110  -0.795
   20    HD2  ARG   2          2HD       ARG   2   6.696   5.625   1.538
   21    HD3  ARG   2          3HD       ARG   2   8.021   6.330   0.611
   22    HE   ARG   2           HE       ARG   2   6.073   5.507  -1.199
   23   HH11  ARG   2          1HH1      ARG   2   6.439   7.819   1.377
   24   HH12  ARG   2          2HH1      ARG   2   5.313   8.949   0.699
   25   HH21  ARG   2          1HH2      ARG   2   4.589   6.985  -2.102
   26   HH22  ARG   2          2HH2      ARG   2   4.261   8.473  -1.280
   27    HA   PRO   3           HA       PRO   3   7.670  -1.834   1.278
   28    HB2  PRO   3          2HB       PRO   3  10.092  -1.614   2.486
   29    HB3  PRO   3          3HB       PRO   3   9.904  -1.816   0.740
   30    HG2  PRO   3          2HG       PRO   3  10.398   0.681   2.316
   31    HG3  PRO   3          3HG       PRO   3  11.134   0.157   0.790
   32    HD2  PRO   3          2HD       PRO   3   9.131   1.976   0.892
   33    HD3  PRO   3          3HD       PRO   3   9.327   0.848  -0.465
   34    HA   PRO   4           HA       PRO   4   6.453  -1.622   5.497
   35    HB2  PRO   4          2HB       PRO   4   7.613  -3.831   6.567
   36    HB3  PRO   4          3HB       PRO   4   6.237  -3.909   5.460
   37    HG2  PRO   4          2HG       PRO   4   9.150  -4.305   4.893
   38    HG3  PRO   4          3HG       PRO   4   7.759  -5.238   4.310
   39    HD2  PRO   4          2HD       PRO   4   8.995  -3.364   2.795
   40    HD3  PRO   4          3HD       PRO   4   7.256  -3.701   2.668
   41    H    GLY   5           H        GLY   5   7.088  -0.883   7.503
   42    HA2  GLY   5          2HA       GLY   5   8.585  -0.355   9.229
   43    HA3  GLY   5          3HA       GLY   5   9.918  -0.843   8.193
   44    H    PHE   6           H        PHE   6   7.580   1.271   6.826
   45    HA   PHE   6           HA       PHE   6   9.549   3.320   6.462
   46    HB2  PHE   6          2HB       PHE   6   7.541   2.604   4.922
   47    HB3  PHE   6          3HB       PHE   6   6.642   3.761   5.899
   48    HD1  PHE   6           HD1      PHE   6   9.630   3.411   3.734
   49    HD2  PHE   6           HD2      PHE   6   6.764   6.046   5.455
   50    HE1  PHE   6           HE1      PHE   6  10.481   5.246   2.332
   51    HE2  PHE   6           HE2      PHE   6   7.610   7.885   4.056
   52    HZ   PHE   6           HZ       PHE   6   9.469   7.486   2.491
   53    H    SER   7           H        SER   7   9.739   5.266   7.458
   54    HA   SER   7           HA       SER   7   8.682   5.554  10.070
   55    HB2  SER   7          2HB       SER   7   9.612   8.067   9.364
   56    HB3  SER   7          3HB       SER   7  10.568   6.784  10.107
   57    HG   SER   7           HG       SER   7  11.677   7.239   8.307
   58    HA   PRO   8           HA       PRO   8   4.935   7.762   9.502
   59    HB2  PRO   8          2HB       PRO   8   5.020   9.588  11.509
   60    HB3  PRO   8          3HB       PRO   8   4.758   7.863  11.791
   61    HG2  PRO   8          2HG       PRO   8   7.275   9.463  12.047
   62    HG3  PRO   8          3HG       PRO   8   6.630   8.212  13.125
   63    HD2  PRO   8          2HD       PRO   8   8.601   7.718  11.335
   64    HD3  PRO   8          3HD       PRO   8   7.403   6.493  11.798
   65    H    PHE   9           H        PHE   9   4.133   9.449   8.358
   66    HA   PHE   9           HA       PHE   9   5.720  11.888   8.085
   67    HB2  PHE   9          2HB       PHE   9   5.432   9.861   6.030
   68    HB3  PHE   9          3HB       PHE   9   4.791  11.410   5.494
   69    HD1  PHE   9           HD1      PHE   9   6.219  13.108   4.781
   70    HD2  PHE   9           HD2      PHE   9   7.799   9.799   6.943
   71    HE1  PHE   9           HE1      PHE   9   8.502  13.885   4.295
   72    HE2  PHE   9           HE2      PHE   9  10.085  10.572   6.461
   73    HZ   PHE   9           HZ       PHE   9  10.439  12.617   5.137
  Start of MODEL    8
    1    H1   LYS   1           H        LYS   1   3.415   0.214  -4.422
    2    HA   LYS   1           HA       LYS   1   4.001   2.963  -3.549
    3    HB2  LYS   1          2HB       LYS   1   3.050   2.311  -1.379
    4    HB3  LYS   1          3HB       LYS   1   1.894   2.090  -2.685
    5    HG2  LYS   1          2HG       LYS   1   3.377  -0.326  -2.302
    6    HG3  LYS   1          3HG       LYS   1   2.707   0.217  -0.762
    7    HD2  LYS   1          2HD       LYS   1   0.490   0.409  -1.830
    8    HD3  LYS   1          3HD       LYS   1   1.181  -0.216  -3.330
    9    HE2  LYS   1          2HE       LYS   1   1.734  -1.872  -0.982
   10    HE3  LYS   1          3HE       LYS   1   0.018  -1.724  -1.362
   11    HZ1  LYS   1          1HZ       LYS   1   2.182  -2.761  -3.097
   12    HZ2  LYS   1          2HZ       LYS   1   0.663  -2.334  -3.704
   13    HZ3  LYS   1          3HZ       LYS   1   0.798  -3.572  -2.559
   14    H    ARG   2           H        ARG   2   5.254   3.055  -1.438
   15    HA   ARG   2           HA       ARG   2   7.758   1.765  -1.820
   16    HB2  ARG   2          2HB       ARG   2   6.611   3.668   0.161
   17    HB3  ARG   2          3HB       ARG   2   8.058   2.783   0.624
   18    HG2  ARG   2          2HG       ARG   2   9.377   3.904  -0.828
   19    HG3  ARG   2          3HG       ARG   2   8.097   4.074  -2.031
   20    HD2  ARG   2          2HD       ARG   2   7.063   5.833  -0.729
   21    HD3  ARG   2          3HD       ARG   2   8.252   5.617   0.555
   22    HE   ARG   2           HE       ARG   2   9.646   6.169  -1.787
   23   HH11  ARG   2          1HH1      ARG   2   7.378   7.745   0.332
   24   HH12  ARG   2          2HH1      ARG   2   7.969   9.338  -0.006
   25   HH21  ARG   2          1HH2      ARG   2  10.433   8.262  -2.240
   26   HH22  ARG   2          2HH2      ARG   2   9.706   9.631  -1.470
   27    HA   PRO   3           HA       PRO   3   7.435  -1.875   0.607
   28    HB2  PRO   3          2HB       PRO   3   9.852  -1.973   1.840
   29    HB3  PRO   3          3HB       PRO   3   9.641  -2.286   0.113
   30    HG2  PRO   3          2HG       PRO   3  10.551   0.212   1.488
   31    HG3  PRO   3          3HG       PRO   3  11.194  -0.557   0.025
   32    HD2  PRO   3          2HD       PRO   3   9.535   1.581  -0.062
   33    HD3  PRO   3          3HD       PRO   3   9.540   0.325  -1.317
   34    HA   PRO   4           HA       PRO   4   6.251  -1.102   4.770
   35    HB2  PRO   4          2HB       PRO   4   7.006  -3.379   6.040
   36    HB3  PRO   4          3HB       PRO   4   5.644  -3.313   4.916
   37    HG2  PRO   4          2HG       PRO   4   8.447  -4.250   4.441
   38    HG3  PRO   4          3HG       PRO   4   6.919  -4.976   3.909
   39    HD2  PRO   4          2HD       PRO   4   8.467  -3.477   2.271
   40    HD3  PRO   4          3HD       PRO   4   6.698  -3.519   2.138
   41    H    GLY   5           H        GLY   5   6.985  -0.502   6.836
   42    HA2  GLY   5          2HA       GLY   5   8.611  -0.219   8.526
   43    HA3  GLY   5          3HA       GLY   5   9.850  -0.722   7.386
   44    H    PHE   6           H        PHE   6   7.565   1.591   6.277
   45    HA   PHE   6           HA       PHE   6   9.584   3.526   5.789
   46    HB2  PHE   6          2HB       PHE   6   7.829   4.891   4.873
   47    HB3  PHE   6          3HB       PHE   6   7.517   3.223   4.406
   48    HD1  PHE   6           HD1      PHE   6   6.300   6.105   6.199
   49    HD2  PHE   6           HD2      PHE   6   5.740   1.933   5.567
   50    HE1  PHE   6           HE1      PHE   6   4.039   6.267   7.156
   51    HE2  PHE   6           HE2      PHE   6   3.478   2.089   6.522
   52    HZ   PHE   6           HZ       PHE   6   2.624   4.257   7.317
   53    H    SER   7           H        SER   7  10.201   5.281   6.916
   54    HA   SER   7           HA       SER   7   9.577   5.478   9.663
   55    HB2  SER   7          2HB       SER   7  11.322   6.916   9.736
   56    HB3  SER   7          3HB       SER   7  11.584   6.435   8.060
   57    HG   SER   7           HG       SER   7  11.493   8.678   8.193
   58    HA   PRO   8           HA       PRO   8   6.073   8.109   9.854
   59    HB2  PRO   8          2HB       PRO   8   6.676   9.740  11.939
   60    HB3  PRO   8          3HB       PRO   8   6.259   8.034  12.143
   61    HG2  PRO   8          2HG       PRO   8   8.956   9.333  12.096
   62    HG3  PRO   8          3HG       PRO   8   8.341   8.070  13.179
   63    HD2  PRO   8          2HD       PRO   8   9.944   7.524  11.066
   64    HD3  PRO   8          3HD       PRO   8   8.696   6.397  11.633
   65    H    PHE   9           H        PHE   9   5.315   9.946   8.941
   66    HA   PHE   9           HA       PHE   9   7.183  11.694   7.637
   67    HB2  PHE   9          2HB       PHE   9   4.440  10.982   7.324
   68    HB3  PHE   9          3HB       PHE   9   4.531  12.732   7.493
   69    HD1  PHE   9           HD1      PHE   9   6.619  10.139   5.801
   70    HD2  PHE   9           HD2      PHE   9   4.479  13.804   5.474
   71    HE1  PHE   9           HE1      PHE   9   7.305  10.325   3.445
   72    HE2  PHE   9           HE2      PHE   9   5.160  13.995   3.117
   73    HZ   PHE   9           HZ       PHE   9   6.574  12.254   2.100
  Start of MODEL    9
    1    H1   LYS   1           H        LYS   1   3.887   0.402  -5.066
    2    HA   LYS   1           HA       LYS   1   4.756   2.023  -3.414
    3    HB2  LYS   1          2HB       LYS   1   2.621   0.497  -3.051
    4    HB3  LYS   1          3HB       LYS   1   3.607  -0.184  -1.764
    5    HG2  LYS   1          2HG       LYS   1   3.433   1.653  -0.473
    6    HG3  LYS   1          3HG       LYS   1   3.467   2.756  -1.850
    7    HD2  LYS   1          2HD       LYS   1   1.287   3.041  -1.354
    8    HD3  LYS   1          3HD       LYS   1   1.087   1.533  -2.250
    9    HE2  LYS   1          2HE       LYS   1   0.198   0.638  -0.420
   10    HE3  LYS   1          3HE       LYS   1   1.774   0.780   0.357
   11    HZ1  LYS   1          1HZ       LYS   1  -0.484   1.974   1.213
   12    HZ2  LYS   1          2HZ       LYS   1   0.248   3.224   0.342
   13    HZ3  LYS   1          3HZ       LYS   1   1.082   2.477   1.610
   14    H    ARG   2           H        ARG   2   5.740   2.172  -1.223
   15    HA   ARG   2           HA       ARG   2   8.277   0.885  -1.210
   16    HB2  ARG   2          2HB       ARG   2   6.867   2.860   0.512
   17    HB3  ARG   2          3HB       ARG   2   8.224   1.993   1.218
   18    HG2  ARG   2          2HG       ARG   2   9.542   3.525   0.309
   19    HG3  ARG   2          3HG       ARG   2   9.153   2.817  -1.261
   20    HD2  ARG   2          2HD       ARG   2   7.259   4.786  -0.080
   21    HD3  ARG   2          3HD       ARG   2   8.770   5.383  -0.765
   22    HE   ARG   2           HE       ARG   2   7.688   3.700  -2.662
   23   HH11  ARG   2          1HH1      ARG   2   6.744   6.625  -1.026
   24   HH12  ARG   2          2HH1      ARG   2   5.787   7.209  -2.347
   25   HH21  ARG   2          1HH2      ARG   2   6.431   4.459  -4.408
   26   HH22  ARG   2          2HH2      ARG   2   5.609   5.976  -4.270
   27    HA   PRO   3           HA       PRO   3   7.622  -2.665   1.282
   28    HB2  PRO   3          2HB       PRO   3   9.844  -2.705   2.841
   29    HB3  PRO   3          3HB       PRO   3   9.875  -3.082   1.115
   30    HG2  PRO   3          2HG       PRO   3  10.584  -0.530   2.509
   31    HG3  PRO   3          3HG       PRO   3  11.424  -1.349   1.179
   32    HD2  PRO   3          2HD       PRO   3   9.792   0.775   0.783
   33    HD3  PRO   3          3HD       PRO   3   9.972  -0.526  -0.411
   34    HA   PRO   4           HA       PRO   4   5.871  -1.747   5.210
   35    HB2  PRO   4          2HB       PRO   4   6.444  -3.972   6.656
   36    HB3  PRO   4          3HB       PRO   4   5.250  -3.954   5.352
   37    HG2  PRO   4          2HG       PRO   4   8.092  -4.893   5.305
   38    HG3  PRO   4          3HG       PRO   4   6.653  -5.646   4.594
   39    HD2  PRO   4          2HD       PRO   4   8.413  -4.199   3.132
   40    HD3  PRO   4          3HD       PRO   4   6.679  -4.256   2.756
   41    H    GLY   5           H        GLY   5   6.308  -1.120   7.365
   42    HA2  GLY   5          2HA       GLY   5   7.627  -0.594   9.208
   43    HA3  GLY   5          3HA       GLY   5   8.990  -1.378   8.422
   44    H    PHE   6           H        PHE   6   7.254   0.936   6.570
   45    HA   PHE   6           HA       PHE   6   9.564   2.603   6.338
   46    HB2  PHE   6          2HB       PHE   6   7.610   2.102   4.630
   47    HB3  PHE   6          3HB       PHE   6   6.873   3.504   5.399
   48    HD1  PHE   6           HD1      PHE   6   7.209   5.512   4.361
   49    HD2  PHE   6           HD2      PHE   6  10.217   2.516   4.059
   50    HE1  PHE   6           HE1      PHE   6   8.543   7.000   2.925
   51    HE2  PHE   6           HE2      PHE   6  11.555   3.999   2.623
   52    HZ   PHE   6           HZ       PHE   6  10.719   6.245   2.055
   53    H    SER   7           H        SER   7   9.872   4.701   7.053
   54    HA   SER   7           HA       SER   7   8.794   5.340   9.585
   55    HB2  SER   7          2HB       SER   7   9.891   7.692   8.797
   56    HB3  SER   7          3HB       SER   7  10.830   6.342   9.434
   57    HG   SER   7           HG       SER   7  10.389   7.023   6.719
   58    HA   PRO   8           HA       PRO   8   5.199   7.701   8.729
   59    HB2  PRO   8          2HB       PRO   8   5.377   9.719  10.536
   60    HB3  PRO   8          3HB       PRO   8   5.005   8.052  10.991
   61    HG2  PRO   8          2HG       PRO   8   7.614   9.514  11.120
   62    HG3  PRO   8          3HG       PRO   8   6.882   8.424  12.312
   63    HD2  PRO   8          2HD       PRO   8   8.836   7.626  10.616
   64    HD3  PRO   8          3HD       PRO   8   7.559   6.532  11.184
   65    H    PHE   9           H        PHE   9   4.451   9.426   7.544
   66    HA   PHE   9           HA       PHE   9   4.511  11.178   6.096
   67    HB2  PHE   9          2HB       PHE   9   5.319  12.250   8.339
   68    HB3  PHE   9          3HB       PHE   9   6.885  12.309   7.537
   69    HD1  PHE   9           HD1      PHE   9   3.343  13.349   7.158
   70    HD2  PHE   9           HD2      PHE   9   7.402  14.048   6.084
   71    HE1  PHE   9           HE1      PHE   9   2.683  15.437   6.036
   72    HE2  PHE   9           HE2      PHE   9   6.749  16.138   4.962
   73    HZ   PHE   9           HZ       PHE   9   4.387  16.835   4.937
  Start of MODEL   10
    1    H1   LYS   1           H        LYS   1   5.146   0.625  -4.810
    2    HA   LYS   1           HA       LYS   1   3.880   2.238  -2.772
    3    HB2  LYS   1          2HB       LYS   1   3.079  -0.535  -3.287
    4    HB3  LYS   1          3HB       LYS   1   3.553  -0.239  -1.619
    5    HG2  LYS   1          2HG       LYS   1   1.658   1.642  -2.937
    6    HG3  LYS   1          3HG       LYS   1   1.074   0.071  -2.385
    7    HD2  LYS   1          2HD       LYS   1   2.718   1.694  -0.512
    8    HD3  LYS   1          3HD       LYS   1   1.054   2.201  -0.810
    9    HE2  LYS   1          2HE       LYS   1   0.627  -0.400  -0.403
   10    HE3  LYS   1          3HE       LYS   1   2.098  -0.218   0.552
   11    HZ1  LYS   1          1HZ       LYS   1   0.381   1.919   1.137
   12    HZ2  LYS   1          2HZ       LYS   1   0.904   0.681   2.164
   13    HZ3  LYS   1          3HZ       LYS   1  -0.510   0.485   1.257
   14    H    ARG   2           H        ARG   2   5.112   2.427  -0.943
   15    HA   ARG   2           HA       ARG   2   7.845   1.719  -1.121
   16    HB2  ARG   2          2HB       ARG   2   6.117   3.162   0.774
   17    HB3  ARG   2          3HB       ARG   2   7.508   2.375   1.508
   18    HG2  ARG   2          2HG       ARG   2   8.933   3.872   0.676
   19    HG3  ARG   2          3HG       ARG   2   8.173   3.843  -0.917
   20    HD2  ARG   2          2HD       ARG   2   6.314   5.234   0.113
   21    HD3  ARG   2          3HD       ARG   2   7.385   5.455   1.496
   22    HE   ARG   2           HE       ARG   2   8.832   6.151  -0.763
   23   HH11  ARG   2          1HH1      ARG   2   5.977   7.233   0.909
   24   HH12  ARG   2          2HH1      ARG   2   6.157   8.885   0.418
   25   HH21  ARG   2          1HH2      ARG   2   9.080   8.322  -1.417
   26   HH22  ARG   2          2HH2      ARG   2   7.921   9.503  -0.906
   27    HA   PRO   3           HA       PRO   3   8.099  -2.215   0.804
   28    HB2  PRO   3          2HB       PRO   3  10.341  -1.983   2.317
   29    HB3  PRO   3          3HB       PRO   3  10.379  -2.085   0.553
   30    HG2  PRO   3          2HG       PRO   3  10.568   0.328   2.315
   31    HG3  PRO   3          3HG       PRO   3  11.509  -0.077   0.867
   32    HD2  PRO   3          2HD       PRO   3   9.433   1.661   0.817
   33    HD3  PRO   3          3HD       PRO   3   9.844   0.624  -0.564
   34    HA   PRO   4           HA       PRO   4   6.362  -2.301   4.842
   35    HB2  PRO   4          2HB       PRO   4   7.474  -4.528   5.925
   36    HB3  PRO   4          3HB       PRO   4   6.250  -4.588   4.651
   37    HG2  PRO   4          2HG       PRO   4   9.224  -4.846   4.434
   38    HG3  PRO   4          3HG       PRO   4   7.957  -5.791   3.629
   39    HD2  PRO   4          2HD       PRO   4   9.290  -3.786   2.389
   40    HD3  PRO   4          3HD       PRO   4   7.596  -4.175   2.026
   41    H    GLY   5           H        GLY   5   6.732  -1.248   6.700
   42    HA2  GLY   5          2HA       GLY   5   7.934  -0.813   8.700
   43    HA3  GLY   5          3HA       GLY   5   9.404  -1.350   7.901
   44    H    PHE   6           H        PHE   6   7.369   0.782   6.137
   45    HA   PHE   6           HA       PHE   6   9.395   2.746   5.913
   46    HB2  PHE   6          2HB       PHE   6   7.780   2.404   4.126
   47    HB3  PHE   6          3HB       PHE   6   6.459   2.865   5.195
   48    HD1  PHE   6           HD1      PHE   6   5.580   4.918   4.715
   49    HD2  PHE   6           HD2      PHE   6   9.769   4.322   4.259
   50    HE1  PHE   6           HE1      PHE   6   5.834   7.264   4.017
   51    HE2  PHE   6           HE2      PHE   6  10.031   6.667   3.562
   52    HZ   PHE   6           HZ       PHE   6   8.062   8.141   3.441
   53    H    SER   7           H        SER   7   9.605   4.758   6.826
   54    HA   SER   7           HA       SER   7   8.590   5.087   9.459
   55    HB2  SER   7          2HB       SER   7   9.602   7.530   8.910
   56    HB3  SER   7          3HB       SER   7  10.604   6.147   9.349
   57    HG   SER   7           HG       SER   7  10.951   7.503   7.259
   58    HA   PRO   8           HA       PRO   8   4.907   7.401   8.892
   59    HB2  PRO   8          2HB       PRO   8   5.059   9.242  10.881
   60    HB3  PRO   8          3HB       PRO   8   4.747   7.529  11.180
   61    HG2  PRO   8          2HG       PRO   8   7.313   9.055  11.406
   62    HG3  PRO   8          3HG       PRO   8   6.637   7.833  12.500
   63    HD2  PRO   8          2HD       PRO   8   8.581   7.264  10.703
   64    HD3  PRO   8          3HD       PRO   8   7.350   6.080  11.185
   65    H    PHE   9           H        PHE   9   4.102   9.172   7.841
   66    HA   PHE   9           HA       PHE   9   5.783  11.529   7.497
   67    HB2  PHE   9          2HB       PHE   9   6.176   9.767   5.627
   68    HB3  PHE   9          3HB       PHE   9   4.591  10.266   5.046
   69    HD1  PHE   9           HD1      PHE   9   7.944  11.587   5.940
   70    HD2  PHE   9           HD2      PHE   9   4.373  12.139   3.690
   71    HE1  PHE   9           HE1      PHE   9   8.979  13.488   4.771
   72    HE2  PHE   9           HE2      PHE   9   5.403  14.041   2.517
   73    HZ   PHE   9           HZ       PHE   9   7.709  14.717   3.056