*HEADER    ELECTRON TRANSPORT                      30-DEC-03   1S05              
*TITLE     NMR-VALIDATED STRUCTURAL MODEL FOR OXIDIZED R.PALUSTRIS               
*TITLE    2 CYTOCHROME C556                                                      
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: CYTOCHROME C-556;                                          
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 SYNONYM: C556;                                                       
*COMPND   5 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 ORGANISM_SCIENTIFIC: RHODOPSEUDOMONAS PALUSTRIS;                     
*SOURCE   3 ORGANISM_COMMON: BACTERIA;                                           
*SOURCE   4 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
*SOURCE   5 EXPRESSION_SYSTEM_COMMON: BACTERIA;                                  
*SOURCE   6 EXPRESSION_SYSTEM_STRAIN: BL21;                                      
*SOURCE   7 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
*SOURCE   8 EXPRESSION_SYSTEM_PLASMID: PEE/PET, PEC86                            
*KEYWDS    THIS IS A MODEL OBTAINED BY NMR-RESTRAINED MODELING AND               
*KEYWDS   2 MINIMIZATION.                                                        
*EXPDTA    NMR, MINIMIZED AVERAGE STRUCTURE                                      
*AUTHOR    I.BERTINI, J.FARAONE-MENNELLA, H.B.GRAY, C.LUCHINAT,                  
*AUTHOR   2 G.PARIGI, J.R.WINKLER                                                
*REVDAT   1   20-JAN-04 1S05    0                                                

Pseudocontact shifts
                 ppm
 11 LEU  N       0.35  
 11 LEU  HN      0.55  
 13 LYS  N       0.46  
 13 LYS  HN      0.52  
 14 ASP  N       0.11  
 14 ASP  HN      0.45  
 16 GLY  N       0.18  
 16 GLY  HN      0.06  
 19 MET  N      -0.10  
 19 MET  HN     -0.04  
 20 MET  N      -0.14  
 20 MET  HN      0.02  
 21 VAL  N      -0.19  
 21 VAL  HN     -0.14  
 22 LEU  N       0.02  
 22 LEU  HN     -0.15  
 23 GLY  N       0.11  
 23 GLY  HN     -0.15  
 24 ALA  N      -0.09  
 24 ALA  HN     -0.05  
 25 ILE  N       0.00  
 25 ILE  HN     -0.10  
 26 ALA  N      -0.27  
 26 ALA  HN     -0.07  
 28 GLY  N      -0.02  
 28 GLY  HN     -0.05  
 29 GLU  N       0.12  
 29 GLU  HN     -0.05  
 30 LYS  N      -0.08  
 30 LYS  HN     -0.05  
 35 ALA  N      -0.03  
 35 ALA  HN      0.01  
 79 ARG  N      -0.06  
 79 ARG  HN     -0.06  
 80 ALA  N       0.03  
 80 ALA  HN     -0.08  
 81 LYS  N       0.05  
 81 LYS  HN      0.03  
 82 PHE  N      -0.12  
 82 PHE  HN      0.00  
 85 GLU  N       0.09  
 85 GLU  HN     -0.05  
 86 ILE  N      -0.18  
 86 ILE  HN     -0.15  
 87 ALA  N      -0.10  
 87 ALA  HN     -0.21  
 88 ASP  N       0.10  
 88 ASP  HN     -0.07  
 89 PHE  N      -0.23  
 89 PHE  HN     -0.19  
 90 ALA  N       0.02  
 90 ALA  HN     -0.09  
 91 LYS  N       0.01  
 91 LYS  HN     -0.10  
 92 ALA  N      -0.14  
 92 ALA  HN     -0.16  
 93 VAL  N      -0.21  
 93 VAL  HN     -0.21  
 94 ASP  N       0.26  
 94 ASP  HN     -0.01  
111 GLN  N      -0.24  
111 GLN  HN     -0.23  
113 ILE  N      -0.13  
113 ILE  HN     -0.34  
114 GLY  N      -0.10  
114 GLY  HN     -0.36  
115 LYS  N      -0.14  
115 LYS  HN     -0.19  
116 ALA  N      -0.37  
116 ALA  HN     -0.43  
120 CYS  N       0.17  
120 CYS  HN      0.03  
122 GLU  N       0.72  
122 GLU  HN      0.68  



Residual dipolar couplings
                  Hz
 10 LYS  HN       0.79  
 11 LEU  HN       0.80  
 13 LYS  HN       0.62  
 14 ASP  HN       1.15  
 15 ASN  HN       1.11  
 16 GLY  HN       0.06  
 18 ASN  HN       0.53  
 21 VAL  HN       1.13  
 24 ALA  HN       0.30  
 28 GLY  HN       0.91  
 30 LYS  HN      -0.72  
 35 ALA  HN       0.86  
 36 ALA  HN       1.21  
 38 ASP  HN       1.08  
 39 ALA  HN       0.28  
 40 ALA  HN       0.53  
 41 LEU  HN       0.53  
 42 LYS  HN       0.80  
 57 ASP  HN       1.36  
 58 SER  HN       0.31  
 79 ARG  HN       0.76  
 80 ALA  HN       0.87  
 82 PHE  HN       1.21  
 83 ASP  HN       0.70  
 84 THR  HN       1.13  
 85 GLU  HN       0.21  
 86 ILE  HN       1.28  
 87 ALA  HN       0.20  
 88 ASP  HN       0.79  
 93 VAL  HN       1.04  
 94 ASP  HN       1.22  
 97 LYS  HN       0.98  
114 GLY  HN      -0.10  
117 CYS  HN      -0.39  
118 GLY  HN      -0.55  
119 ASN  HN       0.53  
120 CYS  HN       1.15  
121 HIS  HN      -0.11  
122 GLU  HN       0.78  
123 ASN  HN       0.68  
124 PHE  HN       1.27   
125 ARG  HN       0.21  
126 ASP  HN       1.13   


  Entry H atom name         Submitted Coord H atom name
    1   1H    GLN   1           H        GLN   1 -21.659   0.127  -2.958
    2    HA   GLN   1           HA       GLN   1 -20.183  -2.046  -2.318
    3   2HB   GLN   1          2HB       GLN   1 -22.359  -3.315  -2.425
    4   2HG   GLN   1          2HG       GLN   1 -22.032  -0.634  -1.114
    5   1HE2  GLN   1          1HE2      GLN   1 -23.680  -0.409   0.758
    6   2HE2  GLN   1          2HE2      GLN   1 -25.351  -0.412   0.304
    7    H    GLN   2           H        GLN   2 -21.932  -1.393  -5.426
    8    HA   GLN   2           HA       GLN   2 -21.560  -3.722  -6.686
    9   2HB   GLN   2          2HB       GLN   2 -21.362  -2.282  -8.820
   10   2HG   GLN   2          2HG       GLN   2 -23.529  -2.877  -7.235
   11   1HE2  GLN   2          1HE2      GLN   2 -24.850  -1.967  -5.863
   12   2HE2  GLN   2          2HE2      GLN   2 -25.057  -0.273  -5.569
   13    H    ASP   3           H        ASP   3 -19.210  -0.940  -6.802
   14    HA   ASP   3           HA       ASP   3 -17.172  -2.946  -7.379
   15   2HB   ASP   3          2HB       ASP   3 -16.006  -1.324  -8.720
   16    H    LEU   4           H        LEU   4 -16.622  -3.207  -5.104
   17    HA   LEU   4           HA       LEU   4 -15.416  -0.807  -3.918
   18   2HB   LEU   4          2HB       LEU   4 -17.675  -1.792  -2.975
   19    HG   LEU   4           HG       LEU   4 -15.570  -3.561  -1.743
   20   1HD1  LEU   4          1HD1      LEU   4 -17.378  -1.978  -0.250
   21   2HD1  LEU   4          2HD1      LEU   4 -18.000  -3.645  -0.222
   22   3HD1  LEU   4          3HD1      LEU   4 -16.339  -3.306   0.320
   23   1HD2  LEU   4          1HD2      LEU   4 -17.400  -4.145  -3.605
   24   2HD2  LEU   4          2HD2      LEU   4 -16.872  -5.309  -2.365
   25   3HD2  LEU   4          3HD2      LEU   4 -18.392  -4.406  -2.149
   26    H    VAL   5           H        VAL   5 -15.507  -4.432  -3.962
   27    HA   VAL   5           HA       VAL   5 -13.168  -4.895  -2.620
   28    HB   VAL   5           HB       VAL   5 -14.743  -6.615  -3.231
   29   1HG1  VAL   5          1HG1      VAL   5 -13.801  -6.421  -6.103
   30   2HG1  VAL   5          2HG1      VAL   5 -15.151  -7.375  -5.443
   31   3HG1  VAL   5          3HG1      VAL   5 -15.264  -5.599  -5.508
   32   1HG2  VAL   5          1HG2      VAL   5 -11.969  -7.014  -4.389
   33   2HG2  VAL   5          2HG2      VAL   5 -12.537  -7.414  -2.751
   34   3HG2  VAL   5          3HG2      VAL   5 -13.143  -8.332  -4.152
   35    H    ASP   6           H        ASP   6 -13.699  -3.726  -5.944
   36    HA   ASP   6           HA       ASP   6 -10.981  -4.141  -6.660
   37   2HB   ASP   6          2HB       ASP   6 -11.737  -2.586  -8.630
   38    H    LYS   7           H        LYS   7 -13.177  -1.324  -5.950
   39    HA   LYS   7           HA       LYS   7 -11.480   0.751  -6.310
   40   2HB   LYS   7          2HB       LYS   7 -13.983   0.318  -5.115
   41   2HG   LYS   7          2HG       LYS   7 -12.492   0.466  -2.937
   42   2HD   LYS   7          2HD       LYS   7 -12.447   3.289  -4.048
   43   2HE   LYS   7          2HE       LYS   7 -11.564   3.293  -1.326
   44   1HZ   LYS   7          1HZ       LYS   7 -12.694   5.013  -2.799
   45   2HZ   LYS   7          2HZ       LYS   7 -14.102   4.396  -2.250
   46   3HZ   LYS   7          3HZ       LYS   7 -13.028   5.038  -1.201
   47    H    THR   8           H        THR   8 -11.556  -1.587  -3.595
   48    HA   THR   8           HA       THR   8  -9.547  -0.137  -2.128
   49    HB   THR   8           HB       THR   8 -11.328  -1.427  -0.983
   50    HG1  THR   8           1HG      THR   8  -9.667  -1.861   0.410
   51   1HG2  THR   8          1HG2      THR   8 -11.677  -3.262  -2.630
   52   2HG2  THR   8          2HG2      THR   8 -10.013  -3.831  -2.354
   53   3HG2  THR   8          3HG2      THR   8 -11.217  -3.935  -1.048
   54    H    GLN   9           H        GLN   9  -9.689  -3.103  -4.177
   55    HA   GLN   9           HA       GLN   9  -7.131  -3.933  -3.751
   56   2HB   GLN   9          2HB       GLN   9  -7.475  -4.647  -6.353
   57   2HG   GLN   9          2HG       GLN   9  -9.191  -6.415  -5.254
   58   1HE2  GLN   9          1HE2      GLN   9  -8.045  -8.186  -3.898
   59   2HE2  GLN   9          2HE2      GLN   9  -6.407  -8.537  -4.340
   60    H    LYS  10           H        LYS  10  -8.376  -1.555  -6.183
   61    HA   LYS  10           HA       LYS  10  -5.872  -1.101  -7.373
   62   2HB   LYS  10          2HB       LYS  10  -7.907  -0.598  -8.552
   63   2HG   LYS  10          2HG       LYS  10  -9.005   0.197  -6.216
   64   2HD   LYS  10          2HD       LYS  10  -7.618   2.589  -7.331
   65   2HE   LYS  10          2HE       LYS  10  -9.482   4.100  -6.519
   66   1HZ   LYS  10          1HZ       LYS  10 -10.973   3.429  -8.475
   67   2HZ   LYS  10          2HZ       LYS  10  -9.455   3.948  -8.782
   68   3HZ   LYS  10          3HZ       LYS  10  -9.797   2.351  -8.826
   69    H    LEU  11           H        LEU  11  -7.622   0.385  -4.608
   70    HA   LEU  11           HA       LEU  11  -5.925   2.554  -4.250
   71   2HB   LEU  11          2HB       LEU  11  -6.879   1.594  -1.736
   72    HG   LEU  11           HG       LEU  11  -6.777   4.000  -2.548
   73   1HD1  LEU  11          1HD1      LEU  11  -8.955   4.770  -3.637
   74   2HD1  LEU  11          2HD1      LEU  11  -7.767   3.946  -4.676
   75   3HD1  LEU  11          3HD1      LEU  11  -9.197   3.066  -4.087
   76   1HD2  LEU  11          1HD2      LEU  11  -8.065   2.996  -0.516
   77   2HD2  LEU  11          2HD2      LEU  11  -8.371   4.675  -1.020
   78   3HD2  LEU  11          3HD2      LEU  11  -9.513   3.387  -1.475
   79    H    MET  12           H        MET  12  -5.797  -0.804  -2.903
   80    HA   MET  12           HA       MET  12  -3.392  -0.239  -1.520
   81   2HB   MET  12          2HB       MET  12  -4.872  -2.827  -2.239
   82   2HG   MET  12          2HG       MET  12  -2.386  -3.181  -1.796
   83   1HE   MET  12          1HE       MET  12  -4.336  -2.872   1.467
   84   2HE   MET  12          2HE       MET  12  -3.436  -1.670   2.424
   85   3HE   MET  12          3HE       MET  12  -4.409  -1.149   1.027
   86    H    LYS  13           H        LYS  13  -4.291  -1.534  -4.712
   87    HA   LYS  13           HA       LYS  13  -1.744  -2.654  -5.268
   88   2HB   LYS  13          2HB       LYS  13  -4.032  -1.861  -7.095
   89   2HG   LYS  13          2HG       LYS  13  -1.988  -3.981  -7.729
   90   2HD   LYS  13          2HD       LYS  13  -3.159  -1.928  -9.619
   91   2HE   LYS  13          2HE       LYS  13  -2.829  -4.904 -10.083
   92   1HZ   LYS  13          1HZ       LYS  13  -2.844  -2.467 -11.693
   93   2HZ   LYS  13          2HZ       LYS  13  -2.202  -3.849 -12.279
   94   3HZ   LYS  13          3HZ       LYS  13  -3.777  -3.797 -11.850
   95    H    ASP  14           H        ASP  14  -3.141   0.574  -5.334
   96    HA   ASP  14           HA       ASP  14  -1.443   1.668  -7.237
   97   2HB   ASP  14          2HB       ASP  14  -1.951   3.775  -5.548
   98    H    ASN  15           H        ASN  15  -1.143   0.864  -3.780
   99    HA   ASN  15           HA       ASN  15   0.805   2.507  -2.936
  100   2HB   ASN  15          2HB       ASN  15   1.574   0.500  -1.510
  101   1HD2  ASN  15          1HD2      ASN  15   0.312   2.811  -1.102
  102   2HD2  ASN  15          2HD2      ASN  15  -1.145   2.614  -0.187
  103    H    GLY  16           H        GLY  16   1.050  -0.467  -4.971
  104   1HA   GLY  16          1HA       GLY  16   3.936  -0.409  -5.053
  105   2HA   GLY  16          2HA       GLY  16   2.856  -1.492  -5.908
  106    H    ARG  17           H        ARG  17   1.169   0.748  -7.005
  107    HA   ARG  17           HA       ARG  17   2.588   1.084  -9.362
  108   2HB   ARG  17          2HB       ARG  17   0.695   2.788  -9.855
  109   2HG   ARG  17          2HG       ARG  17  -0.229   0.090  -8.771
  110   2HD   ARG  17          2HD       ARG  17  -2.130   0.388 -10.031
  111    HE   ARG  17           HE       ARG  17  -2.429   2.500  -8.979
  112   1HH1  ARG  17          2HH2      ARG  17  -0.370   2.778 -11.819
  113   2HH1  ARG  17          1HH2      ARG  17  -0.469   4.506 -11.879
  114   1HH2  ARG  17          2HH1      ARG  17  -2.560   4.780  -9.057
  115   2HH2  ARG  17          1HH1      ARG  17  -1.722   5.652 -10.298
  116    H    ASN  18           H        ASN  18   2.120   3.121  -6.450
  117    HA   ASN  18           HA       ASN  18   3.297   5.398  -7.674
  118   2HB   ASN  18          2HB       ASN  18   1.585   5.305  -5.689
  119   1HD2  ASN  18          1HD2      ASN  18   1.265   4.114  -3.979
  120   2HD2  ASN  18          2HD2      ASN  18   2.406   3.732  -2.733
  121    H    MET  19           H        MET  19   4.247   2.629  -5.617
  122    HA   MET  19           HA       MET  19   6.733   3.723  -4.855
  123   2HB   MET  19          2HB       MET  19   5.914   0.772  -4.980
  124   2HG   MET  19          2HG       MET  19   7.496   2.086  -2.761
  125   1HE   MET  19          1HE       MET  19   9.520  -1.631  -3.344
  126   2HE   MET  19          2HE       MET  19   9.599  -0.189  -4.384
  127   3HE   MET  19          3HE       MET  19   9.895  -0.043  -2.635
  128    H    MET  20           H        MET  20   5.551   2.533  -7.820
  129    HA   MET  20           HA       MET  20   7.350   0.920  -8.885
  130   2HB   MET  20          2HB       MET  20   6.225   3.501 -10.107
  131   2HG   MET  20          2HG       MET  20   6.944   1.016 -11.687
  132   1HE   MET  20          1HE       MET  20   8.281   3.855 -14.195
  133   2HE   MET  20          2HE       MET  20   7.853   5.069 -12.965
  134   3HE   MET  20          3HE       MET  20   8.828   3.649 -12.514
  135    H    VAL  21           H        VAL  21   7.749   4.541  -8.978
  136    HA   VAL  21           HA       VAL  21  10.378   4.423  -9.933
  137    HB   VAL  21           HB       VAL  21   8.844   6.559  -8.443
  138   1HG1  VAL  21          1HG1      VAL  21  10.577   7.993  -8.593
  139   2HG1  VAL  21          2HG1      VAL  21  11.566   6.518  -8.703
  140   3HG1  VAL  21          3HG1      VAL  21  11.083   7.378 -10.184
  141   1HG2  VAL  21          1HG2      VAL  21   8.315   7.478 -10.567
  142   2HG2  VAL  21          2HG2      VAL  21   9.468   6.409 -11.403
  143   3HG2  VAL  21          3HG2      VAL  21   7.982   5.734 -10.693
  144    H    LEU  22           H        LEU  22   9.002   4.786  -6.603
  145    HA   LEU  22           HA       LEU  22  11.371   5.117  -5.252
  146   2HB   LEU  22          2HB       LEU  22   8.671   4.048  -4.583
  147    HG   LEU  22           HG       LEU  22   9.911   2.640  -3.116
  148   1HD1  LEU  22          1HD1      LEU  22  11.922   4.628  -3.331
  149   2HD1  LEU  22          2HD1      LEU  22  11.517   4.464  -1.605
  150   3HD1  LEU  22          3HD1      LEU  22  12.015   3.035  -2.542
  151   1HD2  LEU  22          1HD2      LEU  22   9.604   4.619  -1.037
  152   2HD2  LEU  22          2HD2      LEU  22   8.258   4.717  -2.198
  153   3HD2  LEU  22          3HD2      LEU  22   8.626   3.175  -1.389
  154    H    GLY  23           H        GLY  23  10.040   2.266  -6.847
  155   1HA   GLY  23          1HA       GLY  23  11.689   0.373  -5.453
  156   2HA   GLY  23          2HA       GLY  23  10.713   0.100  -6.884
  157    H    ALA  24           H        ALA  24  11.616   1.578  -8.892
  158    HA   ALA  24           HA       ALA  24  13.832   0.402  -9.842
  159   1HB   ALA  24          1HB       ALA  24  13.052   1.667 -11.534
  160   2HB   ALA  24          2HB       ALA  24  12.259   2.795 -10.409
  161   3HB   ALA  24          3HB       ALA  24  13.971   3.025 -10.842
  162    H    ILE  25           H        ILE  25  13.779   3.585  -8.083
  163    HA   ILE  25           HA       ILE  25  16.544   3.904  -8.067
  164    HB   ILE  25           HB       ILE  25  16.136   5.556  -6.332
  165   2HG1  ILE  25          2HG1      ILE  25  14.607   4.611  -4.842
  166   1HG2  ILE  25          1HG2      ILE  25  15.660   6.040  -8.730
  167   2HG2  ILE  25          2HG2      ILE  25  13.950   5.652  -8.426
  168   3HG2  ILE  25          3HG2      ILE  25  14.714   7.025  -7.589
  169   1HD1  ILE  25          1HD1      ILE  25  14.131   7.089  -5.656
  170   2HD1  ILE  25          2HD1      ILE  25  12.665   6.364  -6.357
  171   3HD1  ILE  25          3HD1      ILE  25  12.957   6.261  -4.604
  172    H    ALA  26           H        ALA  26  14.295   2.363  -5.691
  173    HA   ALA  26           HA       ALA  26  16.146   1.825  -3.722
  174   1HB   ALA  26          1HB       ALA  26  14.448  -0.318  -3.600
  175   2HB   ALA  26          2HB       ALA  26  14.059   1.305  -2.981
  176   3HB   ALA  26          3HB       ALA  26  13.498   0.810  -4.596
  177    H    LYS  27           H        LYS  27  15.280  -0.066  -6.682
  178    HA   LYS  27           HA       LYS  27  17.077  -2.168  -6.067
  179   2HB   LYS  27          2HB       LYS  27  16.641  -2.383  -8.749
  180   2HG   LYS  27          2HG       LYS  27  15.996  -3.869  -6.658
  181   2HD   LYS  27          2HD       LYS  27  13.234  -2.822  -7.350
  182   2HE   LYS  27          2HE       LYS  27  13.022  -3.678  -4.838
  183   1HZ   LYS  27          1HZ       LYS  27  11.851  -4.855  -6.381
  184   2HZ   LYS  27          2HZ       LYS  27  13.150  -5.230  -7.296
  185   3HZ   LYS  27          3HZ       LYS  27  12.898  -6.004  -5.881
  186    H    GLY  28           H        GLY  28  17.208   0.756  -8.190
  187   1HA   GLY  28          1HA       GLY  28  19.506   1.800  -7.976
  188   2HA   GLY  28          2HA       GLY  28  20.096   0.251  -8.545
  189    H    GLU  29           H        GLU  29  17.164   2.157  -9.521
  190    HA   GLU  29           HA       GLU  29  18.314   2.197 -12.203
  191   2HB   GLU  29          2HB       GLU  29  15.836   2.239 -12.952
  192   2HG   GLU  29          2HG       GLU  29  15.626  -0.332 -12.291
  193    H    LYS  30           H        LYS  30  17.976   4.125 -13.473
  194    HA   LYS  30           HA       LYS  30  17.915   6.316 -13.746
  195   2HB   LYS  30          2HB       LYS  30  15.438   5.678 -13.449
  196   2HG   LYS  30          2HG       LYS  30  14.817   7.437 -11.365
  197   2HD   LYS  30          2HD       LYS  30  14.655   4.941 -10.170
  198   2HE   LYS  30          2HE       LYS  30  12.640   6.142 -10.373
  199   1HZ   LYS  30          1HZ       LYS  30  11.869   6.668 -12.724
  200   2HZ   LYS  30          2HZ       LYS  30  13.039   7.606 -12.078
  201   3HZ   LYS  30          3HZ       LYS  30  13.426   6.451 -13.165
  202    HA   PRO  31           HA       PRO  31  20.149   8.057 -10.484
  203   2HB   PRO  31          2HB       PRO  31  21.427   9.303 -11.939
  204   2HG   PRO  31          2HG       PRO  31  20.470   9.650 -14.008
  205   2HD   PRO  31          2HD       PRO  31  19.042   7.850 -14.105
  206    H    TYR  32           H        TYR  32  17.622   7.606  -9.686
  207    HA   TYR  32           HA       TYR  32  16.058   8.316  -8.284
  208   2HB   TYR  32          2HB       TYR  32  18.328  10.303  -7.647
  209    HD1  TYR  32           1HD      TYR  32  15.346   8.555  -6.182
  210    HD2  TYR  32           2HD      TYR  32  18.038  11.872  -5.954
  211    HE1  TYR  32           1HE      TYR  32  13.970   9.552  -4.291
  212    HE2  TYR  32           2HE      TYR  32  16.652  12.858  -4.065
  213    HH   TYR  32           HH       TYR  32  15.106  11.947  -2.304
  214    H    ASP  33           H        ASP  33  14.572  10.150  -7.634
  215    HA   ASP  33           HA       ASP  33  14.691  12.272  -9.625
  216   2HB   ASP  33          2HB       ASP  33  12.036  12.081  -9.364
  217    H    GLN  34           H        GLN  34  12.854  11.090  -6.695
  218    HA   GLN  34           HA       GLN  34  12.741  12.024  -4.682
  219   2HB   GLN  34          2HB       GLN  34  13.681  14.712  -5.746
  220   2HG   GLN  34          2HG       GLN  34  14.685  13.946  -3.151
  221   1HE2  GLN  34          1HE2      GLN  34  13.801  15.502  -1.496
  222   2HE2  GLN  34          2HE2      GLN  34  13.426  17.110  -2.024
  223    H    ALA  35           H        ALA  35  11.967  14.326  -7.386
  224    HA   ALA  35           HA       ALA  35   9.653  15.319  -6.069
  225   1HB   ALA  35          1HB       ALA  35   9.246  16.280  -8.412
  226   2HB   ALA  35          2HB       ALA  35  10.766  16.750  -7.616
  227   3HB   ALA  35          3HB       ALA  35  10.775  15.501  -8.884
  228    H    ALA  36           H        ALA  36  10.414  12.587  -8.196
  229    HA   ALA  36           HA       ALA  36   7.714  12.130  -8.984
  230   1HB   ALA  36          1HB       ALA  36   9.049   9.752  -9.344
  231   2HB   ALA  36          2HB       ALA  36   9.042  11.098 -10.508
  232   3HB   ALA  36          3HB       ALA  36  10.390  10.923  -9.359
  233    H    VAL  37           H        VAL  37   9.845  11.160  -6.290
  234    HA   VAL  37           HA       VAL  37   8.005   9.154  -5.376
  235    HB   VAL  37           HB       VAL  37  10.624  10.300  -4.493
  236   1HG1  VAL  37          1HG1      VAL  37   8.588   9.005  -2.737
  237   2HG1  VAL  37          2HG1      VAL  37  10.281   8.491  -2.548
  238   3HG1  VAL  37          3HG1      VAL  37   9.845  10.205  -2.347
  239   1HG2  VAL  37          1HG2      VAL  37  10.866   8.523  -6.014
  240   2HG2  VAL  37          2HG2      VAL  37  11.122   7.776  -4.420
  241   3HG2  VAL  37          3HG2      VAL  37   9.565   7.575  -5.257
  242    H    ASP  38           H        ASP  38   8.848  12.568  -4.659
  243    HA   ASP  38           HA       ASP  38   7.758  13.023  -2.317
  244   2HB   ASP  38          2HB       ASP  38   7.682  14.545  -4.910
  245    H    ALA  39           H        ALA  39   5.881  12.986  -5.448
  246    HA   ALA  39           HA       ALA  39   3.365  13.264  -4.267
  247   1HB   ALA  39          1HB       ALA  39   2.731  12.110  -6.568
  248   2HB   ALA  39          2HB       ALA  39   3.413  13.753  -6.534
  249   3HB   ALA  39          3HB       ALA  39   4.457  12.365  -6.922
  250    H    ALA  40           H        ALA  40   4.962  10.292  -5.636
  251    HA   ALA  40           HA       ALA  40   3.072   8.487  -4.815
  252   1HB   ALA  40          1HB       ALA  40   4.573   7.391  -6.107
  253   2HB   ALA  40          2HB       ALA  40   5.901   8.482  -5.645
  254   3HB   ALA  40          3HB       ALA  40   5.465   7.115  -4.592
  255    H    LEU  41           H        LEU  41   5.249  10.419  -2.902
  256    HA   LEU  41           HA       LEU  41   5.335   8.635  -0.674
  257   2HB   LEU  41          2HB       LEU  41   5.889  11.587  -0.595
  258    HG   LEU  41           HG       LEU  41   6.245  10.565   1.531
  259   1HD1  LEU  41          1HD1      LEU  41   6.369   8.318   1.476
  260   2HD1  LEU  41          2HD1      LEU  41   7.231   8.292  -0.082
  261   3HD1  LEU  41          3HD1      LEU  41   8.123   8.614   1.424
  262   1HD2  LEU  41          1HD2      LEU  41   8.112  11.736   1.760
  263   2HD2  LEU  41          2HD2      LEU  41   9.051  10.416   1.021
  264   3HD2  LEU  41          3HD2      LEU  41   8.354  11.694  -0.003
  265    H    LYS  42           H        LYS  42   3.771  11.882  -1.178
  266    HA   LYS  42           HA       LYS  42   2.187  11.704   1.103
  267   2HB   LYS  42          2HB       LYS  42   1.581  13.267  -1.421
  268   2HG   LYS  42          2HG       LYS  42   0.170  13.043   0.982
  269   2HD   LYS  42          2HD       LYS  42   0.530  15.413   1.932
  270   2HE   LYS  42          2HE       LYS  42   2.964  13.636   2.330
  271   1HZ   LYS  42          1HZ       LYS  42   1.331  14.882   4.386
  272   2HZ   LYS  42          2HZ       LYS  42   2.926  14.531   4.406
  273   3HZ   LYS  42          3HZ       LYS  42   2.382  15.811   3.550
  274    H    GLN  43           H        GLN  43   2.058   9.951  -1.857
  275    HA   GLN  43           HA       GLN  43  -0.731   9.639  -1.977
  276   2HB   GLN  43          2HB       GLN  43   1.323   9.111  -3.686
  277   2HG   GLN  43          2HG       GLN  43   1.702   6.984  -2.124
  278   1HE2  GLN  43          1HE2      GLN  43  -0.399   6.561  -4.973
  279   2HE2  GLN  43          2HE2      GLN  43  -1.396   5.302  -4.326
  280    H    PHE  44           H        PHE  44   1.858   8.176  -0.089
  281    HA   PHE  44           HA       PHE  44   0.530   5.760   0.510
  282   2HB   PHE  44          2HB       PHE  44   2.274   5.854   2.434
  283    HD1  PHE  44           1HD      PHE  44   2.214   4.118   0.289
  284    HD2  PHE  44           2HD      PHE  44   4.617   7.596   0.663
  285    HE1  PHE  44           1HE      PHE  44   3.864   3.153  -1.338
  286    HE2  PHE  44           2HE      PHE  44   6.267   6.630  -0.963
  287    HZ   PHE  44           HZ       PHE  44   5.870   4.421  -1.945
  288    H    ASP  45           H        ASP  45   0.465   9.061   1.864
  289    HA   ASP  45           HA       ASP  45  -0.750   8.288   4.276
  290   2HB   ASP  45          2HB       ASP  45  -0.321  10.877   2.777
  291    H    GLU  46           H        GLU  46  -1.980  10.188   1.406
  292    HA   GLU  46           HA       GLU  46  -4.575  10.289   2.028
  293   2HB   GLU  46          2HB       GLU  46  -4.056   9.602  -0.825
  294   2HG   GLU  46          2HG       GLU  46  -5.075  11.907  -1.091
  295    H    THR  47           H        THR  47  -3.006   7.614   0.125
  296    HA   THR  47           HA       THR  47  -5.291   6.035  -0.100
  297    HB   THR  47           HB       THR  47  -2.890   5.958  -1.224
  298    HG1  THR  47           1HG      THR  47  -4.276   3.558  -0.257
  299   1HG2  THR  47          1HG2      THR  47  -2.504   3.665   0.698
  300   2HG2  THR  47          2HG2      THR  47  -1.289   4.552  -0.253
  301   3HG2  THR  47          3HG2      THR  47  -1.966   5.277   1.226
  302    H    ALA  48           H        ALA  48  -3.207   6.672   2.652
  303    HA   ALA  48           HA       ALA  48  -4.298   4.355   4.049
  304   1HB   ALA  48          1HB       ALA  48  -2.582   4.770   5.670
  305   2HB   ALA  48          2HB       ALA  48  -1.826   4.974   4.072
  306   3HB   ALA  48          3HB       ALA  48  -2.280   6.404   5.032
  307    H    LYS  49           H        LYS  49  -5.834   6.871   3.156
  308    HA   LYS  49           HA       LYS  49  -6.871   7.479   5.830
  309   2HB   LYS  49          2HB       LYS  49  -7.310   9.816   4.979
  310   2HG   LYS  49          2HG       LYS  49  -4.883  10.527   5.246
  311   2HD   LYS  49          2HD       LYS  49  -5.890   8.416   7.212
  312   2HE   LYS  49          2HE       LYS  49  -3.463   9.101   7.491
  313   1HZ   LYS  49          1HZ       LYS  49  -4.689  11.734   7.947
  314   2HZ   LYS  49          2HZ       LYS  49  -3.129  11.356   8.251
  315   3HZ   LYS  49          3HZ       LYS  49  -3.687  11.349   6.716
  316    H    ASP  50           H        ASP  50  -7.351   5.970   2.924
  317    HA   ASP  50           HA       ASP  50 -10.214   6.420   3.163
  318   2HB   ASP  50          2HB       ASP  50 -10.072   5.859   0.533
  319    H    LEU  51           H        LEU  51  -7.656   4.355   3.528
  320    HA   LEU  51           HA       LEU  51  -8.704   2.057   2.152
  321   2HB   LEU  51          2HB       LEU  51  -6.784   1.103   3.811
  322    HG   LEU  51           HG       LEU  51  -6.289   2.537   1.188
  323   1HD1  LEU  51          1HD1      LEU  51  -4.258   0.945   1.161
  324   2HD1  LEU  51          2HD1      LEU  51  -4.169   2.427   2.142
  325   3HD1  LEU  51          3HD1      LEU  51  -4.489   0.861   2.923
  326   1HD2  LEU  51          1HD2      LEU  51  -7.848   0.367   1.533
  327   2HD2  LEU  51          2HD2      LEU  51  -6.862   0.656   0.079
  328   3HD2  LEU  51          3HD2      LEU  51  -6.262  -0.421   1.362
  329    HA   PRO  52           HA       PRO  52  -9.820   1.078   6.645
  330   2HB   PRO  52          2HB       PRO  52  -8.433   1.910   8.285
  331   2HG   PRO  52          2HG       PRO  52  -7.159   3.720   7.640
  332   2HD   PRO  52          2HD       PRO  52  -7.106   3.392   5.365
  333    H    LYS  53           H        LYS  53 -11.560   1.359   4.856
  334    HA   LYS  53           HA       LYS  53 -13.832   2.281   6.259
  335   2HB   LYS  53          2HB       LYS  53 -12.806   4.462   5.505
  336   2HG   LYS  53          2HG       LYS  53 -12.242   3.313   3.157
  337   2HD   LYS  53          2HD       LYS  53 -15.154   4.053   2.999
  338   2HE   LYS  53          2HE       LYS  53 -14.890   4.370   0.504
  339   1HZ   LYS  53          1HZ       LYS  53 -14.622   6.569   0.770
  340   2HZ   LYS  53          2HZ       LYS  53 -14.749   6.203   2.356
  341   3HZ   LYS  53          3HZ       LYS  53 -13.278   6.447   1.691
  342    H    LEU  54           H        LEU  54 -12.260   1.409   3.146
  343    HA   LEU  54           HA       LEU  54 -14.740   0.238   2.211
  344   2HB   LEU  54          2HB       LEU  54 -12.073   0.121   0.831
  345    HG   LEU  54           HG       LEU  54 -13.319   0.266  -1.212
  346   1HD1  LEU  54          1HD1      LEU  54 -14.456  -1.851  -1.226
  347   2HD1  LEU  54          2HD1      LEU  54 -13.045  -1.966  -0.147
  348   3HD1  LEU  54          3HD1      LEU  54 -14.678  -1.798   0.539
  349   1HD2  LEU  54          1HD2      LEU  54 -15.324   1.445   0.397
  350   2HD2  LEU  54          2HD2      LEU  54 -15.309   1.228  -1.370
  351   3HD2  LEU  54          3HD2      LEU  54 -16.033  -0.020  -0.325
  352    H    PHE  55           H        PHE  55 -14.460  -1.091   4.408
  353    HA   PHE  55           HA       PHE  55 -13.367  -3.648   3.541
  354   2HB   PHE  55          2HB       PHE  55 -12.665  -3.710   6.152
  355    HD1  PHE  55           1HD      PHE  55 -10.937  -0.791   4.954
  356    HD2  PHE  55           2HD      PHE  55 -11.085  -5.024   4.701
  357    HE1  PHE  55           1HE      PHE  55  -8.604  -0.818   4.028
  358    HE2  PHE  55           2HE      PHE  55  -8.753  -5.051   3.775
  359    HZ   PHE  55           HZ       PHE  55  -7.540  -2.948   3.450
  360    HA   PRO  56           HA       PRO  56 -17.474  -3.810   5.569
  361   2HB   PRO  56          2HB       PRO  56 -18.845  -2.920   3.947
  362   2HG   PRO  56          2HG       PRO  56 -17.817  -2.541   1.918
  363   2HD   PRO  56          2HD       PRO  56 -15.630  -2.345   2.598
  364    H    ASP  57           H        ASP  57 -19.099  -5.730   5.670
  365    HA   ASP  57           HA       ASP  57 -17.362  -7.976   5.965
  366   2HB   ASP  57          2HB       ASP  57 -20.278  -7.408   6.605
  367    H    SER  58           H        SER  58 -18.626  -6.670   3.298
  368    HA   SER  58           HA       SER  58 -19.901  -9.065   2.287
  369   2HB   SER  58          2HB       SER  58 -20.000  -6.178   1.658
  370    HG   SER  58           HG       SER  58 -19.134  -6.663  -0.342
  371    H    VAL  59           H        VAL  59 -16.813  -7.911   2.668
  372    HA   VAL  59           HA       VAL  59 -15.895  -9.414   0.346
  373    HB   VAL  59           HB       VAL  59 -16.015  -6.960  -0.200
  374   1HG1  VAL  59          1HG1      VAL  59 -13.563  -6.573   1.492
  375   2HG1  VAL  59          2HG1      VAL  59 -14.705  -5.368   0.849
  376   3HG1  VAL  59          3HG1      VAL  59 -15.175  -6.394   2.226
  377   1HG2  VAL  59          1HG2      VAL  59 -14.614  -8.299  -1.556
  378   2HG2  VAL  59          2HG2      VAL  59 -13.617  -6.902  -1.083
  379   3HG2  VAL  59          3HG2      VAL  59 -13.394  -8.470  -0.270
  380    H    LYS  60           H        LYS  60 -15.964 -10.674   2.651
  381    HA   LYS  60           HA       LYS  60 -13.253 -10.347   3.736
  382   2HB   LYS  60          2HB       LYS  60 -15.874 -10.769   5.140
  383   2HG   LYS  60          2HG       LYS  60 -13.135 -11.806   5.946
  384   2HD   LYS  60          2HD       LYS  60 -13.625 -10.453   7.841
  385   2HE   LYS  60          2HE       LYS  60 -15.934  -9.778   7.119
  386   1HZ   LYS  60          1HZ       LYS  60 -16.742 -12.000   6.665
  387   2HZ   LYS  60          2HZ       LYS  60 -16.683 -12.385   8.251
  388   3HZ   LYS  60          3HZ       LYS  60 -17.719 -11.235   7.728
  389    H    GLY  61           H        GLY  61 -15.749 -12.874   4.317
  390   1HA   GLY  61          1HA       GLY  61 -14.913 -14.748   2.449
  391   2HA   GLY  61          2HA       GLY  61 -13.896 -14.969   3.858
  392    H    LEU  62           H        LEU  62 -15.773 -16.934   2.933
  393    HA   LEU  62           HA       LEU  62 -17.013 -18.410   4.125
  394   2HB   LEU  62          2HB       LEU  62 -16.466 -16.767   6.146
  395    HG   LEU  62           HG       LEU  62 -18.788 -15.546   5.391
  396   1HD1  LEU  62          1HD1      LEU  62 -19.870 -16.964   7.723
  397   2HD1  LEU  62          2HD1      LEU  62 -20.661 -16.455   6.212
  398   3HD1  LEU  62          3HD1      LEU  62 -19.727 -17.970   6.261
  399   1HD2  LEU  62          1HD2      LEU  62 -18.531 -15.525   8.285
  400   2HD2  LEU  62          2HD2      LEU  62 -16.951 -15.394   7.477
  401   3HD2  LEU  62          3HD2      LEU  62 -18.244 -14.230   7.098
  402    H    LYS  63           H        LYS  63 -17.621 -16.023   2.082
  403    HA   LYS  63           HA       LYS  63 -19.849 -16.950   0.968
  404   2HB   LYS  63          2HB       LYS  63 -20.578 -15.390   3.409
  405   2HG   LYS  63          2HG       LYS  63 -22.862 -15.450   1.723
  406   2HD   LYS  63          2HD       LYS  63 -21.339 -13.564   3.313
  407   2HE   LYS  63          2HE       LYS  63 -20.698 -12.446   1.232
  408   1HZ   LYS  63          1HZ       LYS  63 -23.060 -11.683   0.144
  409   2HZ   LYS  63          2HZ       LYS  63 -22.023 -12.779  -0.482
  410   3HZ   LYS  63          3HZ       LYS  63 -23.277 -13.275   0.440
  411    HA   PRO  64           HA       PRO  64 -19.115 -12.408  -0.116
  412   2HB   PRO  64          2HB       PRO  64 -19.187 -10.887   1.612
  413   2HG   PRO  64          2HG       PRO  64 -18.798 -11.783   3.701
  414   2HD   PRO  64          2HD       PRO  64 -19.404 -13.969   3.326
  415    H    PHE  65           H        PHE  65 -16.872 -14.699   0.626
  416    HA   PHE  65           HA       PHE  65 -14.532 -13.614  -0.357
  417   2HB   PHE  65          2HB       PHE  65 -15.012 -15.869   0.812
  418    HD1  PHE  65           1HD      PHE  65 -15.013 -16.517  -2.864
  419    HD2  PHE  65           2HD      PHE  65 -16.794 -17.341   0.899
  420    HE1  PHE  65           1HE      PHE  65 -16.473 -18.255  -3.935
  421    HE2  PHE  65           2HE      PHE  65 -18.253 -19.079  -0.172
  422    HZ   PHE  65           HZ       PHE  65 -18.075 -19.516  -2.576
  423    H    ASP  66           H        ASP  66 -13.516 -13.595  -2.417
  424    HA   ASP  66           HA       ASP  66 -15.375 -14.098  -4.608
  425   2HB   ASP  66          2HB       ASP  66 -14.036 -12.271  -5.821
  426    H    SER  67           H        SER  67 -12.928 -15.484  -3.066
  427    HA   SER  67           HA       SER  67 -11.120 -16.620  -3.519
  428   2HB   SER  67          2HB       SER  67 -11.233 -18.001  -5.662
  429    HG   SER  67           HG       SER  67 -13.826 -17.972  -4.434
  430    H    LYS  68           H        LYS  68 -10.346 -14.088  -3.729
  431    HA   LYS  68           HA       LYS  68  -8.326 -14.156  -5.711
  432   2HB   LYS  68          2HB       LYS  68  -9.574 -11.708  -6.383
  433   2HG   LYS  68          2HG       LYS  68  -9.733 -12.823  -8.636
  434   2HD   LYS  68          2HD       LYS  68  -7.373 -12.378  -7.059
  435   2HE   LYS  68          2HE       LYS  68  -7.126 -14.733  -8.991
  436   1HZ   LYS  68          1HZ       LYS  68  -5.220 -13.276  -8.872
  437   2HZ   LYS  68          2HZ       LYS  68  -5.167 -13.409  -7.245
  438   3HZ   LYS  68          3HZ       LYS  68  -4.878 -14.715  -8.180
  439    H    TYR  69           H        TYR  69 -10.335 -11.973  -3.619
  440    HA   TYR  69           HA       TYR  69  -8.437 -10.119  -2.997
  441   2HB   TYR  69          2HB       TYR  69 -10.931 -10.353  -2.332
  442    HD1  TYR  69           1HD      TYR  69 -11.686 -12.754  -2.322
  443    HD2  TYR  69           2HD      TYR  69  -9.592 -11.010   0.976
  444    HE1  TYR  69           1HE      TYR  69 -12.474 -14.644  -0.813
  445    HE2  TYR  69           2HE      TYR  69 -10.386 -12.905   2.474
  446    HH   TYR  69           HH       TYR  69 -11.447 -14.782   2.586
  447    H    SER  70           H        SER  70  -7.305  -9.811  -0.811
  448    HA   SER  70           HA       SER  70  -6.421 -12.311   0.320
  449   2HB   SER  70          2HB       SER  70  -4.532 -12.278  -0.957
  450    HG   SER  70           HG       SER  70  -3.797 -10.393  -2.099
  451    H    SER  71           H        SER  71  -7.936 -11.184   1.947
  452    HA   SER  71           HA       SER  71  -6.261  -9.559   3.653
  453   2HB   SER  71          2HB       SER  71  -7.613  -7.917   2.431
  454    HG   SER  71           HG       SER  71  -9.634  -9.796   2.886
  455    H    SER  72           H        SER  72  -6.110 -10.914   5.417
  456    HA   SER  72           HA       SER  72  -7.827 -12.913   6.027
  457   2HB   SER  72          2HB       SER  72  -6.461 -11.395   8.254
  458    HG   SER  72           HG       SER  72  -6.397 -14.199   7.545
  459    HA   PRO  73           HA       PRO  73 -11.279 -10.977   7.839
  460   2HB   PRO  73          2HB       PRO  73 -12.558 -12.880   7.631
  461   2HG   PRO  73          2HG       PRO  73 -11.349 -14.838   7.470
  462   2HD   PRO  73          2HD       PRO  73  -9.357 -14.023   6.661
  463    H    LYS  74           H        LYS  74  -8.542 -11.555   9.477
  464    HA   LYS  74           HA       LYS  74  -9.572 -10.955  12.093
  465   2HB   LYS  74          2HB       LYS  74  -6.766 -11.278  10.996
  466   2HG   LYS  74          2HG       LYS  74  -6.756 -11.628  13.782
  467   2HD   LYS  74          2HD       LYS  74  -6.005  -8.916  12.812
  468   2HE   LYS  74          2HE       LYS  74  -4.318 -11.216  13.905
  469   1HZ   LYS  74          1HZ       LYS  74  -3.139  -9.120  14.718
  470   2HZ   LYS  74          2HZ       LYS  74  -2.922  -9.578  13.165
  471   3HZ   LYS  74          3HZ       LYS  74  -3.940  -8.351  13.520
  472    H    ILE  75           H        ILE  75  -9.267  -9.166   9.315
  473    HA   ILE  75           HA       ILE  75  -8.062  -6.830  10.467
  474    HB   ILE  75           HB       ILE  75  -9.417  -7.422   7.842
  475   2HG1  ILE  75          2HG1      ILE  75  -7.034  -8.271   8.534
  476   1HG2  ILE  75          1HG2      ILE  75  -9.916  -5.117   8.373
  477   2HG2  ILE  75          2HG2      ILE  75  -8.213  -4.807   8.787
  478   3HG2  ILE  75          3HG2      ILE  75  -8.666  -5.183   7.108
  479   1HD1  ILE  75          1HD1      ILE  75  -6.807  -6.800   5.970
  480   2HD1  ILE  75          2HD1      ILE  75  -6.701  -8.547   6.291
  481   3HD1  ILE  75          3HD1      ILE  75  -8.292  -7.769   6.121
  482    H    TRP  76           H        TRP  76 -11.219  -8.323  10.342
  483    HA   TRP  76           HA       TRP  76 -12.630  -5.850  10.780
  484   2HB   TRP  76          2HB       TRP  76 -14.537  -7.530  11.206
  485    HD1  TRP  76           HD       TRP  76 -15.771  -6.098   9.345
  486    HE1  TRP  76           1HE      TRP  76 -15.784  -5.952   6.710
  487    HE3  TRP  76           3HE      TRP  76 -11.678  -9.031   8.641
  488    HZ2  TRP  76           2HZ      TRP  76 -14.118  -7.056   4.673
  489    HZ3  TRP  76           3HZ      TRP  76 -10.937  -9.447   6.297
  490    HH2  TRP  76           HH       TRP  76 -12.084  -8.513   4.352
  491    H    ALA  77           H        ALA  77 -11.074  -8.470  12.594
  492    HA   ALA  77           HA       ALA  77 -12.380  -7.738  15.063
  493   1HB   ALA  77          1HB       ALA  77 -11.359  -9.653  15.934
  494   2HB   ALA  77          2HB       ALA  77 -11.574 -10.093  14.223
  495   3HB   ALA  77          3HB       ALA  77  -9.982  -9.555  14.812
  496    H    GLU  78           H        GLU  78  -9.070  -7.576  13.588
  497    HA   GLU  78           HA       GLU  78  -8.149  -6.040  15.809
  498   2HB   GLU  78          2HB       GLU  78  -6.131  -5.834  14.001
  499   2HG   GLU  78          2HG       GLU  78  -5.335  -8.089  14.889
  500    H    ARG  79           H        ARG  79 -10.360  -5.162  13.736
  501    HA   ARG  79           HA       ARG  79  -9.686  -3.264  12.081
  502   2HB   ARG  79          2HB       ARG  79 -11.748  -1.934  13.057
  503   2HG   ARG  79          2HG       ARG  79 -13.278  -3.987  12.447
  504   2HD   ARG  79          2HD       ARG  79 -13.160  -2.596  10.613
  505    HE   ARG  79           HE       ARG  79 -10.207  -2.499  10.401
  506   1HH1  ARG  79          2HH2      ARG  79 -13.150  -0.975  11.585
  507   2HH1  ARG  79          1HH2      ARG  79 -12.414   0.580  11.790
  508   1HH2  ARG  79          2HH1      ARG  79  -9.236  -0.449  10.672
  509   2HH2  ARG  79          1HH1      ARG  79 -10.173   0.881  11.267
  510    H    ALA  80           H        ALA  80  -9.564  -2.994  15.666
  511    HA   ALA  80           HA       ALA  80  -9.007  -0.235  15.744
  512   1HB   ALA  80          1HB       ALA  80  -8.445  -0.678  18.072
  513   2HB   ALA  80          2HB       ALA  80  -9.880  -1.632  17.630
  514   3HB   ALA  80          3HB       ALA  80  -8.286  -2.418  17.740
  515    H    LYS  81           H        LYS  81  -6.796  -3.060  16.367
  516    HA   LYS  81           HA       LYS  81  -4.473  -1.548  16.239
  517   2HB   LYS  81          2HB       LYS  81  -4.834  -4.498  15.639
  518   2HG   LYS  81          2HG       LYS  81  -2.488  -4.473  16.773
  519   2HD   LYS  81          2HD       LYS  81  -2.066  -3.071  14.213
  520   2HE   LYS  81          2HE       LYS  81  -0.549  -4.796  15.340
  521   1HZ   LYS  81          1HZ       LYS  81  -1.383  -7.096  14.510
  522   2HZ   LYS  81          2HZ       LYS  81  -1.835  -6.525  15.972
  523   3HZ   LYS  81          3HZ       LYS  81  -2.858  -6.424  14.704
  524    H    PHE  82           H        PHE  82  -6.543  -2.933  13.713
  525    HA   PHE  82           HA       PHE  82  -4.720  -2.935  11.626
  526   2HB   PHE  82          2HB       PHE  82  -7.684  -2.139  11.527
  527    HD1  PHE  82           1HD      PHE  82  -5.283  -4.620  10.078
  528    HD2  PHE  82           2HD      PHE  82  -8.362  -1.787   9.364
  529    HE1  PHE  82           1HE      PHE  82  -5.162  -5.108   7.619
  530    HE2  PHE  82           2HE      PHE  82  -8.241  -2.276   6.905
  531    HZ   PHE  82           HZ       PHE  82  -6.643  -3.931   6.062
  532    H    ASP  83           H        ASP  83  -6.939  -0.331  12.817
  533    HA   ASP  83           HA       ASP  83  -6.258   1.461  10.806
  534   2HB   ASP  83          2HB       ASP  83  -7.021   2.364  13.592
  535    H    THR  84           H        THR  84  -5.343   1.345  14.342
  536    HA   THR  84           HA       THR  84  -3.505   3.364  14.384
  537    HB   THR  84           HB       THR  84  -3.329   0.684  15.855
  538    HG1  THR  84           1HG      THR  84  -5.373   1.416  16.373
  539   1HG2  THR  84          1HG2      THR  84  -2.765   2.428  17.746
  540   2HG2  THR  84          2HG2      THR  84  -1.480   2.007  16.589
  541   3HG2  THR  84          3HG2      THR  84  -2.385   3.528  16.399
  542    H    GLU  85           H        GLU  85  -3.269   0.305  12.713
  543    HA   GLU  85           HA       GLU  85  -0.428   0.372  12.619
  544   2HB   GLU  85          2HB       GLU  85  -1.490  -1.287  10.537
  545   2HG   GLU  85          2HG       GLU  85  -0.730  -3.116  12.066
  546    H    ILE  86           H        ILE  86  -3.151   1.047  10.322
  547    HA   ILE  86           HA       ILE  86  -1.304   1.976   8.323
  548    HB   ILE  86           HB       ILE  86  -3.016   1.807   6.896
  549   2HG1  ILE  86          2HG1      ILE  86  -4.495   3.328   8.959
  550   1HG2  ILE  86          1HG2      ILE  86  -4.137  -0.118   7.287
  551   2HG2  ILE  86          2HG2      ILE  86  -3.049  -0.186   8.695
  552   3HG2  ILE  86          3HG2      ILE  86  -4.716   0.406   8.886
  553   1HD1  ILE  86          1HD1      ILE  86  -3.957   3.363   6.000
  554   2HD1  ILE  86          2HD1      ILE  86  -5.449   4.141   6.581
  555   3HD1  ILE  86          3HD1      ILE  86  -3.866   4.688   7.185
  556    H    ALA  87           H        ALA  87  -2.527   3.221  11.211
  557    HA   ALA  87           HA       ALA  87  -3.055   5.883  10.346
  558   1HB   ALA  87          1HB       ALA  87  -3.510   6.285  12.595
  559   2HB   ALA  87          2HB       ALA  87  -3.814   4.535  12.483
  560   3HB   ALA  87          3HB       ALA  87  -2.279   5.132  13.160
  561    H    ASP  88           H        ASP  88  -0.316   4.274  12.116
  562    HA   ASP  88           HA       ASP  88   1.260   6.541  12.177
  563   2HB   ASP  88          2HB       ASP  88   1.982   3.576  12.161
  564    H    PHE  89           H        PHE  89   0.749   3.938   9.762
  565    HA   PHE  89           HA       PHE  89   2.947   4.225   8.172
  566   2HB   PHE  89          2HB       PHE  89  -0.035   3.777   7.576
  567    HD1  PHE  89           1HD      PHE  89  -0.529   4.393   5.389
  568    HD2  PHE  89           2HD      PHE  89   3.114   2.365   6.177
  569    HE1  PHE  89           1HE      PHE  89  -0.102   4.204   2.923
  570    HE2  PHE  89           2HE      PHE  89   3.542   2.176   3.711
  571    HZ   PHE  89           HZ       PHE  89   1.929   3.097   2.113
  572    H    ALA  90           H        ALA  90   0.075   6.336   8.451
  573    HA   ALA  90           HA       ALA  90   0.771   7.841   6.106
  574   1HB   ALA  90          1HB       ALA  90  -1.220   9.025   6.540
  575   2HB   ALA  90          2HB       ALA  90  -1.572   7.386   7.137
  576   3HB   ALA  90          3HB       ALA  90  -1.156   8.681   8.286
  577    H    LYS  91           H        LYS  91   1.570   7.798   9.529
  578    HA   LYS  91           HA       LYS  91   2.401  10.549   9.571
  579   2HB   LYS  91          2HB       LYS  91   3.312   9.818  11.849
  580   2HG   LYS  91          2HG       LYS  91   0.888   9.455  12.726
  581   2HD   LYS  91          2HD       LYS  91   0.195  11.805  11.978
  582   2HE   LYS  91          2HE       LYS  91   3.073  11.475  12.956
  583   1HZ   LYS  91          1HZ       LYS  91   2.982  13.664  12.982
  584   2HZ   LYS  91          2HZ       LYS  91   1.409  13.712  12.546
  585   3HZ   LYS  91          3HZ       LYS  91   1.816  13.582  14.122
  586    H    ALA  92           H        ALA  92   3.796   7.339   8.947
  587    HA   ALA  92           HA       ALA  92   6.487   8.067   9.256
  588   1HB   ALA  92          1HB       ALA  92   6.907   5.998   7.987
  589   2HB   ALA  92          2HB       ALA  92   5.637   5.742   9.207
  590   3HB   ALA  92          3HB       ALA  92   5.198   5.943   7.493
  591    H    VAL  93           H        VAL  93   4.160   8.259   6.520
  592    HA   VAL  93           HA       VAL  93   6.129   9.036   4.634
  593    HB   VAL  93           HB       VAL  93   4.076   7.947   3.983
  594   1HG1  VAL  93          1HG1      VAL  93   2.708  10.376   5.175
  595   2HG1  VAL  93          2HG1      VAL  93   1.902   9.223   4.085
  596   3HG1  VAL  93          3HG1      VAL  93   2.528   8.672   5.657
  597   1HG2  VAL  93          1HG2      VAL  93   3.212  10.065   2.478
  598   2HG2  VAL  93          2HG2      VAL  93   4.846  10.598   2.939
  599   3HG2  VAL  93          3HG2      VAL  93   4.621   9.049   2.092
  600    H    ASP  94           H        ASP  94   3.769  10.771   6.744
  601    HA   ASP  94           HA       ASP  94   4.041  13.262   5.773
  602   2HB   ASP  94          2HB       ASP  94   4.119  13.551   8.604
  603    H    GLY  95           H        GLY  95   6.210  11.419   7.994
  604   1HA   GLY  95          1HA       GLY  95   8.001  13.637   8.427
  605   2HA   GLY  95          2HA       GLY  95   8.192  11.978   8.962
  606    H    ALA  96           H        ALA  96   7.759  10.769   6.277
  607    HA   ALA  96           HA       ALA  96  10.416  10.773   5.406
  608   1HB   ALA  96          1HB       ALA  96   9.673   8.973   4.275
  609   2HB   ALA  96          2HB       ALA  96   8.075   9.287   4.992
  610   3HB   ALA  96          3HB       ALA  96   8.474   9.943   3.387
  611    H    LYS  97           H        LYS  97   7.576  12.743   4.572
  612    HA   LYS  97           HA       LYS  97   8.332  13.690   2.110
  613   2HB   LYS  97          2HB       LYS  97   7.130  15.863   3.239
  614   2HG   LYS  97          2HG       LYS  97   4.945  14.572   2.631
  615   2HD   LYS  97          2HD       LYS  97   6.781  15.909   1.075
  616   2HE   LYS  97          2HE       LYS  97   6.476  14.047  -0.988
  617   1HZ   LYS  97          1HZ       LYS  97   8.548  14.741  -1.092
  618   2HZ   LYS  97          2HZ       LYS  97   8.544  15.250   0.460
  619   3HZ   LYS  97          3HZ       LYS  97   8.969  13.714   0.106
  620    H    GLY  98           H        GLY  98   9.181  15.011   5.383
  621   1HA   GLY  98          1HA       GLY  98  10.984  16.945   4.243
  622   2HA   GLY  98          2HA       GLY  98  10.697  16.611   5.940
  623    H    LYS  99           H        LYS  99  11.188  13.727   5.861
  624    HA   LYS  99           HA       LYS  99  13.953  13.749   6.246
  625   2HB   LYS  99          2HB       LYS  99  13.226  11.086   5.899
  626   2HG   LYS  99          2HG       LYS  99  14.126  12.767   7.933
  627   2HD   LYS  99          2HD       LYS  99  12.240  11.534   9.636
  628   2HE   LYS  99          2HE       LYS  99  13.224  13.690  10.150
  629   1HZ   LYS  99          1HZ       LYS  99  12.195  14.362   7.540
  630   2HZ   LYS  99          2HZ       LYS  99  12.149  15.548   8.662
  631   3HZ   LYS  99          3HZ       LYS  99  13.572  14.846   8.274
  632    H    ILE 100           H        ILE 100  12.053  11.999   3.682
  633    HA   ILE 100           HA       ILE 100  14.053  11.123   2.143
  634    HB   ILE 100           HB       ILE 100  11.468  11.068   1.885
  635   2HG1  ILE 100          2HG1      ILE 100  13.669  10.402   0.197
  636   1HG2  ILE 100          1HG2      ILE 100  11.081  13.408   1.460
  637   2HG2  ILE 100          2HG2      ILE 100  12.192  13.383   0.070
  638   3HG2  ILE 100          3HG2      ILE 100  10.663  12.473   0.005
  639   1HD1  ILE 100          1HD1      ILE 100  12.548   8.486   0.685
  640   2HD1  ILE 100          2HD1      ILE 100  11.044   9.370   1.043
  641   3HD1  ILE 100          3HD1      ILE 100  11.442   8.933  -0.636
  642    H    LYS 101           H        LYS 101  15.357  11.890   0.401
  643    HA   LYS 101           HA       LYS 101  15.297  14.559  -0.455
  644   2HB   LYS 101          2HB       LYS 101  16.105  15.321   1.597
  645   2HG   LYS 101          2HG       LYS 101  17.310  12.639   1.741
  646   2HD   LYS 101          2HD       LYS 101  18.937  14.955   2.876
  647   2HE   LYS 101          2HE       LYS 101  19.009  11.975   3.038
  648   1HZ   LYS 101          1HZ       LYS 101  21.032  11.811   2.219
  649   2HZ   LYS 101          2HZ       LYS 101  21.162  13.417   1.956
  650   3HZ   LYS 101          3HZ       LYS 101  21.589  12.790   3.401
  651    H    ASP 102           H        ASP 102  17.182  11.562   0.161
  652    HA   ASP 102           HA       ASP 102  18.096  11.798  -2.593
  653   2HB   ASP 102          2HB       ASP 102  19.815  10.397  -0.551
  654    H    VAL 103           H        VAL 103  19.522   9.233  -2.509
  655    HA   VAL 103           HA       VAL 103  17.217   7.473  -2.479
  656    HB   VAL 103           HB       VAL 103  20.063   7.000  -3.383
  657   1HG1  VAL 103          1HG1      VAL 103  19.013   4.898  -3.012
  658   2HG1  VAL 103          2HG1      VAL 103  17.491   5.444  -3.758
  659   3HG1  VAL 103          3HG1      VAL 103  18.937   5.193  -4.766
  660   1HG2  VAL 103          1HG2      VAL 103  17.784   8.395  -4.655
  661   2HG2  VAL 103          2HG2      VAL 103  19.532   8.520  -4.969
  662   3HG2  VAL 103          3HG2      VAL 103  18.595   7.180  -5.674
  663    H    ASP 104           H        ASP 104  20.513   7.761  -1.009
  664    HA   ASP 104           HA       ASP 104  20.508   5.460   0.412
  665   2HB   ASP 104          2HB       ASP 104  21.480   8.002   1.726
  666    H    THR 105           H        THR 105  18.724   8.496   0.923
  667    HA   THR 105           HA       THR 105  17.993   7.864   3.641
  668    HB   THR 105           HB       THR 105  18.322  10.192   2.277
  669    HG1  THR 105           1HG      THR 105  16.612  10.889   4.019
  670   1HG2  THR 105          1HG2      THR 105  15.333   9.529   2.166
  671   2HG2  THR 105          2HG2      THR 105  16.002  11.169   1.996
  672   3HG2  THR 105          3HG2      THR 105  16.374   9.925   0.778
  673    H    LEU 106           H        LEU 106  16.596   7.551   0.366
  674    HA   LEU 106           HA       LEU 106  13.985   7.100   0.987
  675   2HB   LEU 106          2HB       LEU 106  14.278   5.362  -1.006
  676    HG   LEU 106           HG       LEU 106  14.329   8.349  -1.062
  677   1HD1  LEU 106          1HD1      LEU 106  15.482   8.464  -2.961
  678   2HD1  LEU 106          2HD1      LEU 106  15.495   6.694  -3.150
  679   3HD1  LEU 106          3HD1      LEU 106  14.111   7.644  -3.743
  680   1HD2  LEU 106          1HD2      LEU 106  12.226   7.103  -0.752
  681   2HD2  LEU 106          2HD2      LEU 106  12.232   8.069  -2.247
  682   3HD2  LEU 106          3HD2      LEU 106  12.480   6.308  -2.324
  683    H    LYS 107           H        LYS 107  16.754   4.790   1.179
  684    HA   LYS 107           HA       LYS 107  15.137   2.616   1.973
  685   2HB   LYS 107          2HB       LYS 107  17.249   1.510   2.447
  686   2HG   LYS 107          2HG       LYS 107  18.461   2.105   0.234
  687   2HD   LYS 107          2HD       LYS 107  16.384   1.380  -1.157
  688   2HE   LYS 107          2HE       LYS 107  17.418  -0.187   1.243
  689   1HZ   LYS 107          1HZ       LYS 107  15.694  -1.095  -0.956
  690   2HZ   LYS 107          2HZ       LYS 107  16.451  -2.082   0.102
  691   3HZ   LYS 107          3HZ       LYS 107  15.293  -1.055   0.626
  692    H    ALA 108           H        ALA 108  16.523   5.409   3.615
  693    HA   ALA 108           HA       ALA 108  16.338   4.246   6.225
  694   1HB   ALA 108          1HB       ALA 108  16.392   7.195   5.934
  695   2HB   ALA 108          2HB       ALA 108  17.464   6.116   6.857
  696   3HB   ALA 108          3HB       ALA 108  17.715   6.338   5.109
  697    H    ALA 109           H        ALA 109  14.374   6.439   4.143
  698    HA   ALA 109           HA       ALA 109  12.406   6.801   6.196
  699   1HB   ALA 109          1HB       ALA 109  11.573   7.445   3.474
  700   2HB   ALA 109          2HB       ALA 109  11.802   8.520   4.874
  701   3HB   ALA 109          3HB       ALA 109  13.186   8.104   3.836
  702    H    MET 110           H        MET 110  13.190   4.390   3.823
  703    HA   MET 110           HA       MET 110  10.478   3.497   3.579
  704   2HB   MET 110          2HB       MET 110  11.858   1.527   2.389
  705   2HG   MET 110          2HG       MET 110  12.425   3.477   0.524
  706   1HE   MET 110          1HE       MET 110  11.293   0.412  -0.410
  707   2HE   MET 110          2HE       MET 110  10.769   1.510  -1.709
  708   3HE   MET 110          3HE       MET 110  12.256   1.859  -0.793
  709    H    GLN 111           H        GLN 111  12.523   3.425   6.112
  710    HA   GLN 111           HA       GLN 111  12.475   0.644   6.698
  711   2HB   GLN 111          2HB       GLN 111  13.659   3.086   7.824
  712   2HG   GLN 111          2HG       GLN 111  12.139   2.614   9.718
  713   1HE2  GLN 111          1HE2      GLN 111  10.868   1.236  10.700
  714   2HE2  GLN 111          2HE2      GLN 111  11.032  -0.487  10.749
  715    HA   PRO 112           HA       PRO 112   9.108   2.133   9.686
  716   2HB   PRO 112          2HB       PRO 112   9.434   4.182  10.685
  717   2HG   PRO 112          2HG       PRO 112  10.850   5.599   9.542
  718   2HD   PRO 112          2HD       PRO 112  12.083   4.067   8.351
  719    H    ILE 113           H        ILE 113   8.532   4.234   6.895
  720    HA   ILE 113           HA       ILE 113   5.871   3.603   6.622
  721    HB   ILE 113           HB       ILE 113   7.046   5.446   5.512
  722   2HG1  ILE 113          2HG1      ILE 113   5.380   3.539   3.877
  723   1HG2  ILE 113          1HG2      ILE 113   7.995   3.664   3.318
  724   2HG2  ILE 113          2HG2      ILE 113   8.623   5.230   3.884
  725   3HG2  ILE 113          3HG2      ILE 113   8.966   3.748   4.807
  726   1HD1  ILE 113          1HD1      ILE 113   3.646   5.164   4.274
  727   2HD1  ILE 113          2HD1      ILE 113   4.443   4.893   5.842
  728   3HD1  ILE 113          3HD1      ILE 113   4.814   6.354   4.895
  729    H    GLY 114           H        GLY 114   8.787   1.800   5.640
  730   1HA   GLY 114          1HA       GLY 114   7.381  -0.072   3.991
  731   2HA   GLY 114          2HA       GLY 114   9.032  -0.179   4.569
  732    H    LYS 115           H        LYS 115   7.531   0.453   7.389
  733    HA   LYS 115           HA       LYS 115   7.617  -2.253   8.224
  734   2HB   LYS 115          2HB       LYS 115   6.507   0.137   9.720
  735   2HG   LYS 115          2HG       LYS 115   6.203  -2.256  10.633
  736   2HD   LYS 115          2HD       LYS 115   8.799  -2.512  11.786
  737   2HE   LYS 115          2HE       LYS 115   8.035  -4.257   9.471
  738   1HZ   LYS 115          1HZ       LYS 115   9.732  -4.752  11.172
  739   2HZ   LYS 115          2HZ       LYS 115   8.554  -4.859  12.297
  740   3HZ   LYS 115          3HZ       LYS 115   8.583  -5.905  11.043
  741    H    ALA 116           H        ALA 116   4.903   0.162   8.018
  742    HA   ALA 116           HA       ALA 116   2.923  -1.768   8.519
  743   1HB   ALA 116          1HB       ALA 116   2.340   0.702   6.921
  744   2HB   ALA 116          2HB       ALA 116   1.472   0.014   8.314
  745   3HB   ALA 116          3HB       ALA 116   2.992   0.907   8.564
  746    H    CYS 117           H        CYS 117   5.009  -1.375   5.874
  747    HA   CYS 117           HA       CYS 117   3.164  -1.960   3.801
  748   2HB   CYS 117          2HB       CYS 117   5.666  -2.738   2.897
  749    H    GLY 118           H        GLY 118   5.894  -3.864   5.300
  750   1HA   GLY 118          1HA       GLY 118   4.773  -6.347   4.332
  751   2HA   GLY 118          2HA       GLY 118   6.249  -6.118   5.248
  752    H    ASN 119           H        ASN 119   4.820  -4.412   7.326
  753    HA   ASN 119           HA       ASN 119   4.232  -6.494   9.065
  754   2HB   ASN 119          2HB       ASN 119   3.493  -3.525   9.252
  755   1HD2  ASN 119          1HD2      ASN 119   1.811  -3.514  10.581
  756   2HD2  ASN 119          2HD2      ASN 119   1.729  -4.273  12.135
  757    H    CYS 120           H        CYS 120   2.181  -3.997   7.385
  758    HA   CYS 120           HA       CYS 120  -0.248  -4.954   8.392
  759   2HB   CYS 120          2HB       CYS 120   0.154  -3.434   5.813
  760    H    HIS 121           H        HIS 121   2.018  -6.248   6.166
  761    HA   HIS 121           HA       HIS 121   0.051  -7.570   4.529
  762   2HB   HIS 121          2HB       HIS 121   2.206  -8.676   3.615
  763    HD1  HIS 121           1HD      HIS 121   3.997  -6.478   2.328
  764    HD2  HIS 121           2HD      HIS 121  -0.148  -6.144   2.875
  765    HE1  HIS 121           1HE      HIS 121   3.188  -4.761   0.624
  766    H    GLU 122           H        GLU 122   2.883  -8.792   6.461
  767    HA   GLU 122           HA       GLU 122   1.959 -11.357   6.614
  768   2HB   GLU 122          2HB       GLU 122   4.254 -10.813   7.164
  769   2HG   GLU 122          2HG       GLU 122   3.047  -8.718   8.719
  770    H    ASN 123           H        ASN 123   0.964  -8.476   8.381
  771    HA   ASN 123           HA       ASN 123  -0.220  -9.951  10.504
  772   2HB   ASN 123          2HB       ASN 123  -1.252  -7.651  11.037
  773   1HD2  ASN 123          1HD2      ASN 123  -0.044  -6.151  12.259
  774   2HD2  ASN 123          2HD2      ASN 123   1.598  -6.454  12.718
  775    H    PHE 124           H        PHE 124  -1.273  -8.114   7.554
  776    HA   PHE 124           HA       PHE 124  -3.757  -9.650   7.601
  777   2HB   PHE 124          2HB       PHE 124  -5.032  -7.615   7.287
  778    HD1  PHE 124           1HD      PHE 124  -5.377  -8.168   9.692
  779    HD2  PHE 124           2HD      PHE 124  -2.246  -5.606   8.414
  780    HE1  PHE 124           1HE      PHE 124  -5.133  -7.299  12.034
  781    HE2  PHE 124           2HE      PHE 124  -2.001  -4.736  10.756
  782    HZ   PHE 124           HZ       PHE 124  -3.448  -5.593  12.538
  783    H    ARG 125           H        ARG 125  -2.210 -10.806   5.996
  784    HA   ARG 125           HA       ARG 125  -3.118 -10.311   3.469
  785   2HB   ARG 125          2HB       ARG 125  -0.236  -9.350   3.842
  786   2HG   ARG 125          2HG       ARG 125  -1.399  -8.510   1.371
  787   2HD   ARG 125          2HD       ARG 125   0.378 -10.760   1.001
  788    HE   ARG 125           HE       ARG 125   0.209  -8.194   0.033
  789   1HH1  ARG 125          2HH2      ARG 125   2.807  -9.972   1.606
  790   2HH1  ARG 125          1HH2      ARG 125   4.066  -9.103   0.796
  791   1HH2  ARG 125          2HH1      ARG 125   1.871  -7.046  -1.038
  792   2HH2  ARG 125          1HH1      ARG 125   3.530  -7.427  -0.719
  793    H    ASP 126           H        ASP 126  -3.333 -12.628   3.699
  794    HA   ASP 126           HA       ASP 126  -0.922 -14.124   4.110
  795   2HB   ASP 126          2HB       ASP 126  -2.493 -16.101   3.928
  796    H    LYS 127           H        LYS 127   0.074 -13.294   2.017
  797    HA   LYS 127           HA       LYS 127  -1.117 -13.712  -0.466
  798   2HB   LYS 127          2HB       LYS 127   1.819 -13.886  -0.392
  799   2HG   LYS 127          2HG       LYS 127   0.631 -11.439  -1.438
  800   2HD   LYS 127          2HD       LYS 127   2.053 -13.864  -2.606
  801   2HE   LYS 127          2HE       LYS 127   0.430 -11.877  -4.004
  802   1HZ   LYS 127          1HZ       LYS 127   3.127 -12.072  -5.066
  803   2HZ   LYS 127          2HZ       LYS 127   1.984 -10.938  -5.345
  804   3HZ   LYS 127          3HZ       LYS 127   2.814 -10.931  -3.939
  805    H    GLU 128           H        GLU 128  -1.405 -15.480  -1.740
  806    HA   GLU 128           HA       GLU 128   0.203 -17.809  -1.138
  807   2HB   GLU 128          2HB       GLU 128  -1.965 -19.215  -1.344
  808   2HG   GLU 128          2HG       GLU 128  -2.633 -18.371   1.134
  809    H    GLY 129           H        GLY 129   1.289 -17.571  -3.133
  810   1HA   GLY 129          1HA       GLY 129  -0.063 -18.609  -5.416
  811   2HA   GLY 129          2HA       GLY 129   0.188 -16.881  -5.565
  812   1HMA  HEM 130          1HMA      HEM 130   2.024  -6.096  -3.638
  813   2HMA  HEM 130          2HMA      HEM 130   0.556  -6.753  -4.397
  814   3HMA  HEM 130          3HMA      HEM 130   0.885  -5.006  -4.462
  815   1HMB  HEM 130          1HMB      HEM 130   4.435  -3.374  -1.662
  816   2HMB  HEM 130          2HMB      HEM 130   4.105  -1.805  -2.435
  817   3HMB  HEM 130          3HMB      HEM 130   5.171  -1.890  -1.012
  818   1HMC  HEM 130          1HMC      HEM 130  -0.170   0.871   5.705
  819   2HMC  HEM 130          2HMC      HEM 130   1.433   0.314   5.164
  820   3HMC  HEM 130          3HMC      HEM 130   0.439   1.335   4.098
  821   1HMD  HEM 130          1HMD      HEM 130  -5.865  -5.777   3.881
  822   2HMD  HEM 130          2HMD      HEM 130  -4.540  -6.224   4.982
  823   3HMD  HEM 130          3HMD      HEM 130  -4.976  -4.512   4.766