*HEADER    PEPTIDE BINDING PROTEIN                 27-JUL-17   5OLF              
*TITLE     LIGAND-BASED NMR STUDY OF C-X-C CHEMOKINE RECEPTOR TYPE 4 (CXCR4)-    
*TITLE    2 LIGAND INTERACTIONS IN LIVING CANCER CELLS                           
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: GBA-ALA-CYS-ARG-PHE-PHE-CYS;                               
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
*SOURCE   4 ORGANISM_TAXID: 9606                                                 
*KEYWDS    CXCR4, PEPTIDE BINDING PROTEIN, IN-CELL NMR                           
*EXPDTA    SOLUTION NMR                                                          
*NUMMDL    10                                                                    
*AUTHOR    D.BRANCACCIO,A.CAROTENUTO                                             
*REVDAT   1   06-JUN-18 5OLF    0                                                
# Restraints file 1: P7.upl
  2 ALA  HN      2 ALA  HA      2.71            #peak     2
  3 CYS  HN      3 CYS  HA      2.46            #peak     9
  4 ARG  HN      4 ARG  HA      2.77            #peak    11
  5 PHE  HN      5 PHE  HA      2.93            #peak    13
  6 PHE  HN      6 PHE  HA      2.93            #peak    15
  7 CYS  HN      7 CYS  HA      2.71            #peak    17
  3 CYS  HN      3 CYS  HB3     3.08            #peak    19
  3 CYS  HN      3 CYS  HB2     2.90            #peak    30
  5 PHE  HN      5 PHE  HB2     2.96            #peak    57
  7 CYS  HN      7 CYS  HB3     3.14            #peak    76
  6 PHE  HN      6 PHE  HB3     3.30            #peak    85
  6 PHE  HN      6 PHE  HB2     2.93            #peak    86
  6 PHE  HA      6 PHE  HB2     3.05            #peak    95
  3 CYS  HA      3 CYS  HB2     3.05            #peak   111
  3 CYS  HA      3 CYS  HB3     2.90            #peak   114
  4 ARG  HN      4 ARG  HB3     2.80            #peak   194
  4 ARG  HN      4 ARG  HB2     2.93            #peak   195
  4 ARG  HA      4 ARG  HB3     2.96            #peak   217
  4 ARG  HA      4 ARG  HB2     3.05            #peak   219
  7 CYS  HA      7 CYS  HB3     2.80            #peak   332
  5 PHE  HN      5 PHE  HB3     3.08            #peak   506
  5 PHE  HA      5 PHE  HB2     2.90            #peak   515
  5 PHE  HA      5 PHE  HB3     2.71            #peak   516
  3 CYS  HN      4 ARG  HN      2.96            #peak   551
  3 CYS  HN      6 PHE  HN      4.26            #peak   552
  3 CYS  HN      5 PHE  HN      4.20            #peak   553
  4 ARG  HN      5 PHE  HN      2.71            #peak   559
  3 CYS  HA      4 ARG  HN      2.68            #peak   579
  3 CYS  HB3     4 ARG  HN      3.76            #peak   582
  3 CYS  HB2     4 ARG  HN      3.58            #peak   583
  4 ARG  HN      5 PHE  HB2     4.63            #peak   588
  4 ARG  HN      5 PHE  HB3     4.69            #peak   589
  5 PHE  HB2     6 PHE  HN      2.93            #peak   592
  5 PHE  HA      6 PHE  HN      3.17            #peak   593
  5 PHE  HB3     6 PHE  HN      3.02            #peak   596
  4 ARG  HA      5 PHE  HN      3.17            #peak   597
  4 ARG  HB3     5 PHE  HN      3.27            #peak   602
  4 ARG  HB2     5 PHE  HN      3.17            #peak   603
  3 CYS  HB3     7 CYS  HN      4.14            #peak   644
  5 PHE  HB3     6 PHE  HA      4.66            #peak   702
  5 PHE  HB2     6 PHE  HA      4.72            #peak   703
  2 ALA  HA      3 CYS  HN      2.65            #peak   727
  2 ALA  HA      4 ARG  HN      4.01            #peak   731
  4 ARG  HB3     6 PHE  HN      4.76            #peak   737
  7 CYS  HN      7 CYS  HB2     2.99            #peak   738
  6 PHE  HB2     7 CYS  HN      3.21            #peak   740
  6 PHE  HA      7 CYS  HN      2.71            #peak   741
  7 CYS  HA      7 CYS  HB2     2.83            #peak   745
  3 CYS  HA      7 CYS  HB3     3.67            #peak   746
  3 CYS  HB3     7 CYS  HA      4.63            #peak   747
  3 CYS  HB3     3 CYS  HB2     2.40            #peak    33
  4 ARG  HN      4 ARG  HG3     3.70            #peak    40
  4 ARG  HN      4 ARG  HG2     4.29            #peak    41
  6 PHE  HB3     6 PHE  HB2     2.40            #peak    90
  4 ARG  HA      4 ARG  HG3     3.89            #peak   107
  4 ARG  HA      4 ARG  HG2     3.98            #peak   108
  4 ARG  HG3     4 ARG  HE      3.73            #peak   127
  4 ARG  HG2     4 ARG  HE      3.70            #peak   128
  4 ARG  HB2     4 ARG  HE      4.63            #peak   192
  4 ARG  HB3     4 ARG  HE      4.26            #peak   193
  4 ARG  QD      4 ARG  HE      4.52            #peak   197
  4 ARG  HA      4 ARG  QD      5.91            #peak   235
  4 ARG  HG2     4 ARG  QD      5.04            #peak   239
  4 ARG  HG3     4 ARG  QD      5.45            #peak   241
  4 ARG  HB2     4 ARG  QD      5.91            #peak   243
  4 ARG  HB3     4 ARG  QD      5.82            #peak   245
  4 ARG  HB3     4 ARG  HB2     2.40            #peak   248
  4 ARG  HG2     4 ARG  HG3     2.40            #peak   274
  4 ARG  HB2     4 ARG  HG2     3.64            #peak   277
  4 ARG  HB2     4 ARG  HG3     3.02            #peak   278
  4 ARG  HB3     4 ARG  HG2     3.67            #peak   280
  6 PHE  QE      6 PHE  QD      6.64            #peak   367
  1 GBA  HD1     1 GBA  HE      2.46            #peak   411
  1 GBA  HD1     2 ALA  HN      2.40            #peak   419
  1 GBA  HD2     2 ALA  HN      2.40            #peak   422
  1 GBA  HD2     1 GBA  HE2     2.40            #peak   440
  4 ARG  HB3     4 ARG  HG3     3.36            #peak   461
  1 GBA  HE      2 ALA  HN      5.50            #peak   545
  1 GBA  HZ      1 GBA  HE      3.33            #peak   546
  1 GBA  HE      1 GBA  HE2     5.10            #peak   548
  1 GBA  HE2     2 ALA  HN      4.72            #peak   557
  4 ARG  HN      5 PHE  QD      7.62            #peak   562
  5 PHE  HN      5 PHE  QD      6.38            #peak   565
  5 PHE  QD      6 PHE  HN      7.50            #peak   566
  6 PHE  HN      6 PHE  QD      6.32            #peak   568
  5 PHE  HN      5 PHE  QE      7.62            #peak   571
  6 PHE  HN      6 PHE  QE      7.62            #peak   572
  4 ARG  HN      4 ARG  HE      5.50            #peak   574
  1 GBA  HE      1 GBA  QH2     4.66            #peak   578
  4 ARG  HN      4 ARG  QD      6.38            #peak   585
  4 ARG  HG2     5 PHE  HN      5.50            #peak   606
  4 ARG  HG3     5 PHE  HN      5.50            #peak   607
  4 ARG  HG2     5 PHE  QD      7.62            #peak   610
  4 ARG  HG2     5 PHE  HZ      5.50            #peak   611
  4 ARG  HG2     5 PHE  QE      7.62            #peak   612
  4 ARG  HG3     5 PHE  QD      7.62            #peak   613
  4 ARG  HG3     5 PHE  HZ      5.50            #peak   614
  4 ARG  HG3     5 PHE  QE      7.62            #peak   615
  4 ARG  HB2     5 PHE  QD      7.19            #peak   616
  4 ARG  HB2     5 PHE  HZ      5.50            #peak   617
  4 ARG  HB2     5 PHE  QE      7.62            #peak   618
  4 ARG  HB3     5 PHE  QD      7.37            #peak   620
  4 ARG  HB3     5 PHE  HZ      5.50            #peak   621
  4 ARG  HB3     5 PHE  QE      7.62            #peak   622
  4 ARG  QD      5 PHE  QD      8.50            #peak   623
  5 PHE  HB2     6 PHE  QD      6.94            #peak   646
  5 PHE  HB2     6 PHE  QE      7.62            #peak   647
  5 PHE  HB2     5 PHE  QE      7.00            #peak   648
  5 PHE  HB2     5 PHE  QD      5.45            #peak   649
  5 PHE  HB3     6 PHE  QD      7.44            #peak   650
  5 PHE  HB3     6 PHE  QE      7.62            #peak   651
  5 PHE  HB3     5 PHE  QE      7.31            #peak   652
  5 PHE  HB3     5 PHE  QD      5.67            #peak   653
  1 GBA  HD2     6 PHE  HB2     5.50            #peak   654
  6 PHE  HA      6 PHE  QD      5.48            #peak   655
  6 PHE  HA      6 PHE  QE      7.28            #peak   656
  5 PHE  HA      5 PHE  QE      6.91            #peak   657
  5 PHE  HA      5 PHE  QD      5.39            #peak   658
  6 PHE  HB2     6 PHE  QD      5.36            #peak   668
  1 GBA  HE2     6 PHE  HB2     5.50            #peak   669
  6 PHE  HB3     6 PHE  QD      5.64            #peak   670
  6 PHE  HB3     6 PHE  QE      7.47            #peak   671
  1 GBA  HE2     6 PHE  HB3     5.50            #peak   672
  1 GBA  HD2     6 PHE  HB3     5.50            #peak   673
  6 PHE  HB2     6 PHE  QE      7.09            #peak   674
  1 GBA  HD1     2 ALA  HA      4.07            #peak   680
  1 GBA  HD2     2 ALA  HA      4.85            #peak   682
  4 ARG  QD      5 PHE  HZ      6.38            #peak   683
  4 ARG  QD      5 PHE  QE      8.50            #peak   684
  4 ARG  HB3     5 PHE  HB3     5.50            #peak   692
  4 ARG  HB3     5 PHE  HB2     5.50            #peak   694
  4 ARG  HB2     5 PHE  HB3     5.50            #peak   696
  4 ARG  HB2     5 PHE  HB2     5.50            #peak   697
  4 ARG  HA      5 PHE  QE      7.62            #peak   712
  4 ARG  HA      5 PHE  QD      7.62            #peak   713
  4 ARG  HA      4 ARG  HE      5.50            #peak   715
  5 PHE  HB2     6 PHE  HB2     5.50            #peak   723
  5 PHE  HB3     6 PHE  HB2     5.50            #peak   724
  1 GBA  HD1     3 CYS  HN      5.50            #peak   732
  1 GBA  HD2     3 CYS  HN      5.04            #peak   733
  5 PHE  HN      6 PHE  QD      7.62            #peak   748
  2 ALA  HN      2 ALA  QB      3.43            #peak    24
  2 ALA  HA      2 ALA  QB      3.43            #peak    36
  1 GBA  HD1     2 ALA  QB      5.01            #peak   638
  1 GBA  HD2     2 ALA  QB      5.16            #peak   639
  2 ALA  QB      6 PHE  QD      8.65            #peak   640
  2 ALA  QB      3 CYS  HA      5.88            #peak   687
  2 ALA  QB      3 CYS  HN      4.23            #peak   729
  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1   1HD   9XQ   1          1HD       GBA   1   5.109  -6.628  -1.838
    2    HZ   9XQ   1           HZ       GBA   1   4.137 -10.382   0.077
    3   2HE   9XQ   1          2HE       GBA   1   1.980 -10.375  -1.018
    4   2HD   9XQ   1          2HD       GBA   1   1.360  -8.583  -2.549
    5   2HH1  9XQ   1          2HH1      GBA   1   5.405 -10.373   1.277
    6   1HH1  9XQ   1          1HH1      GBA   1   7.047 -10.591   2.042
    7   1HH2  9XQ   1          1HH2      GBA   1   8.585  -8.105   0.338
    8   3HE   9XQ   1          3HE       GBA   1   6.725  -7.693  -0.576
    9   2HH2  9XQ   1          2HH2      GBA   1   8.595  -9.439   1.566
   10    H    ALA   2           H        ALA   2   3.971  -5.020  -2.512
   11    HA   ALA   2           HA       ALA   2   3.379  -3.150  -3.726
   12    HB1  ALA   2           HB1      ALA   2   2.870  -3.264  -6.125
   13    HB2  ALA   2           HB2      ALA   2   4.167  -4.410  -5.714
   14    HB3  ALA   2           HB3      ALA   2   2.513  -5.000  -6.000
   15    H    CYS   3           H        CYS   3   1.821  -1.787  -3.364
   16    HA   CYS   3           HA       CYS   3  -1.137  -2.641  -3.334
   17    HB2  CYS   3           HB3      CYS   3  -0.026  -0.764  -1.160
   18    HB3  CYS   3           HB2      CYS   3  -1.618  -1.521  -1.255
   19    H    ARG   4           H        ARG   4   0.790   0.319  -2.977
   20    HA   ARG   4           HA       ARG   4  -0.644   1.484  -5.442
   21    HB2  ARG   4           HB3      ARG   4  -0.003   2.771  -2.718
   22    HB3  ARG   4           HB2      ARG   4   0.028   3.780  -4.120
   23    HG2  ARG   4           HG3      ARG   4  -2.452   2.058  -4.141
   24    HG3  ARG   4           HG2      ARG   4  -2.293   2.919  -2.645
   25    HD2  ARG   4           HD3      ARG   4  -3.637   4.227  -4.241
   26    HD3  ARG   4           HD2      ARG   4  -2.162   5.113  -3.799
   27    HE   ARG   4           HE       ARG   4  -1.594   3.548  -6.227
   28   HH11  ARG   4          HH11      ARG   4  -2.034   6.078  -8.414
   29   HH12  ARG   4          HH12      ARG   4  -1.319   4.444  -8.035
   30   HH21  ARG   4          HH21      ARG   4  -3.170   7.132  -6.942
   31   HH22  ARG   4          HH22      ARG   4  -3.417   6.338  -5.311
   32    H    PHE   5           H        PHE   5   2.514   1.334  -3.877
   33    HA   PHE   5           HA       PHE   5   3.825   2.008  -6.521
   34    HB2  PHE   5           HB3      PHE   5   4.720   3.635  -4.051
   35    HB3  PHE   5           HB2      PHE   5   5.304   3.768  -5.676
   36    HD1  PHE   5           HD1      PHE   5   2.896   4.986  -3.275
   37    HD2  PHE   5           HD2      PHE   5   3.631   4.690  -7.500
   38    HE1  PHE   5           HE1      PHE   5   1.256   6.772  -3.688
   39    HE2  PHE   5           HE2      PHE   5   1.992   6.483  -7.903
   40    HZ   PHE   5           HZ       PHE   5   0.797   7.527  -5.999
   41    H    PHE   6           H        PHE   6   5.140   1.948  -3.259
   42    HA   PHE   6           HA       PHE   6   6.590  -0.683  -3.779
   43    HB2  PHE   6           HB3      PHE   6   8.071   0.231  -1.782
   44    HB3  PHE   6           HB2      PHE   6   8.292   0.747  -3.412
   45    HD1  PHE   6           HD1      PHE   6   8.128   3.056  -4.050
   46    HD2  PHE   6           HD2      PHE   6   6.818   1.888  -0.120
   47    HE1  PHE   6           HE1      PHE   6   7.893   5.421  -3.423
   48    HE2  PHE   6           HE2      PHE   6   6.587   4.271   0.491
   49    HZ   PHE   6           HZ       PHE   6   7.118   6.034  -1.159
   50    H    CYS   7           H        CYS   7   4.372   0.696  -1.430
   51    HA   CYS   7           HA       CYS   7   3.362  -0.166   0.530
   52    HB2  CYS   7           HB3      CYS   7   2.384  -1.378  -1.423
   53    HB3  CYS   7           HB2      CYS   7   3.375  -2.798  -1.060
  Start of MODEL    2
    1   1HD   9XQ   1          1HD       GBA   1   6.558  -6.636  -2.480
    2    HZ   9XQ   1           HZ       GBA   1   5.271  -9.783   0.185
    3   2HE   9XQ   1          2HE       GBA   1   2.964  -9.224  -0.271
    4   2HD   9XQ   1          2HD       GBA   1   2.392  -7.398  -1.773
    5   2HH1  9XQ   1          2HH1      GBA   1   6.798 -10.334   0.720
    6   1HH1  9XQ   1          1HH1      GBA   1   8.500 -10.748   1.230
    7   1HH2  9XQ   1          1HH2      GBA   1  10.082  -9.794   0.509
    8   3HE   9XQ   1          3HE       GBA   1   8.136  -7.855  -1.395
    9   2HH2  9XQ   1          2HH2      GBA   1  10.045  -8.442  -0.699
   10    H    ALA   2           H        ALA   2   2.209  -5.740  -2.732
   11    HA   ALA   2           HA       ALA   2   3.207  -3.217  -3.851
   12    HB1  ALA   2           HB1      ALA   2   2.269  -3.473  -6.195
   13    HB2  ALA   2           HB2      ALA   2   3.617  -4.589  -5.899
   14    HB3  ALA   2           HB3      ALA   2   1.942  -5.196  -5.877
   15    H    CYS   3           H        CYS   3   1.702  -1.783  -3.406
   16    HA   CYS   3           HA       CYS   3  -1.289  -2.486  -3.276
   17    HB2  CYS   3           HB3      CYS   3  -0.014  -0.649  -1.151
   18    HB3  CYS   3           HB2      CYS   3  -1.660  -1.283  -1.200
   19    H    ARG   4           H        ARG   4   0.773   0.394  -2.966
   20    HA   ARG   4           HA       ARG   4  -0.626   1.599  -5.434
   21    HB2  ARG   4           HB3      ARG   4   0.091   2.884  -2.729
   22    HB3  ARG   4           HB2      ARG   4   0.175   3.877  -4.140
   23    HG2  ARG   4           HG3      ARG   4  -2.395   2.297  -4.150
   24    HG3  ARG   4           HG2      ARG   4  -2.187   3.148  -2.656
   25    HD2  ARG   4           HD3      ARG   4  -3.462   4.524  -4.248
   26    HD3  ARG   4           HD2      ARG   4  -1.942   5.333  -3.809
   27    HE   ARG   4           HE       ARG   4  -1.419   3.766  -6.228
   28   HH11  ARG   4          HH11      ARG   4  -1.861   6.268  -8.445
   29   HH12  ARG   4          HH12      ARG   4  -1.150   4.637  -8.048
   30   HH21  ARG   4          HH21      ARG   4  -2.991   7.344  -6.985
   31   HH22  ARG   4          HH22      ARG   4  -3.234   6.573  -5.343
   32    H    PHE   5           H        PHE   5   2.536   1.299  -3.908
   33    HA   PHE   5           HA       PHE   5   3.851   1.923  -6.557
   34    HB2  PHE   5           HB3      PHE   5   4.840   3.509  -4.093
   35    HB3  PHE   5           HB2      PHE   5   5.436   3.599  -5.718
   36    HD1  PHE   5           HD1      PHE   5   3.092   4.965  -3.336
   37    HD2  PHE   5           HD2      PHE   5   3.820   4.588  -7.556
   38    HE1  PHE   5           HE1      PHE   5   1.549   6.831  -3.771
   39    HE2  PHE   5           HE2      PHE   5   2.279   6.461  -7.982
   40    HZ   PHE   5           HZ       PHE   5   1.137   7.586  -6.091
   41    H    PHE   6           H        PHE   6   5.177   1.801  -3.302
   42    HA   PHE   6           HA       PHE   6   6.502  -0.894  -3.835
   43    HB2  PHE   6           HB3      PHE   6   8.000  -0.060  -1.801
   44    HB3  PHE   6           HB2      PHE   6   8.284   0.414  -3.432
   45    HD1  PHE   6           HD1      PHE   6   6.866   1.702  -0.176
   46    HD2  PHE   6           HD2      PHE   6   8.243   2.719  -4.123
   47    HE1  PHE   6           HE1      PHE   6   6.788   4.105   0.398
   48    HE2  PHE   6           HE2      PHE   6   8.157   5.105  -3.534
   49    HZ   PHE   6           HZ       PHE   6   7.425   5.802  -1.281
   50    H    CYS   7           H        CYS   7   4.397   0.602  -1.433
   51    HA   CYS   7           HA       CYS   7   3.339  -0.230   0.509
   52    HB2  CYS   7           HB3      CYS   7   2.347  -1.464  -1.446
   53    HB3  CYS   7           HB2      CYS   7   3.274  -2.903  -1.005
  Start of MODEL    3
    1   1HD   9XQ   1          1HD       GBA   1   2.331  -7.725  -2.752
    2    HZ   9XQ   1           HZ       GBA   1   5.115 -10.650  -1.251
    3   2HE   9XQ   1          2HE       GBA   1   6.919  -9.042  -1.472
    4   2HD   9XQ   1          2HD       GBA   1   6.501  -6.801  -2.364
    5   2HH1  9XQ   1          2HH1      GBA   1   2.939 -13.430  -1.691
    6   1HH1  9XQ   1          1HH1      GBA   1   4.170 -12.083  -1.659
    7   1HH2  9XQ   1          1HH2      GBA   1   0.241 -11.465  -2.227
    8   3HE   9XQ   1          3HE       GBA   1   1.559  -9.816  -2.273
    9   2HH2  9XQ   1          2HH2      GBA   1   1.007 -13.089  -1.986
   10    H    ALA   2           H        ALA   2   2.246  -5.666  -2.656
   11    HA   ALA   2           HA       ALA   2   3.217  -3.193  -3.819
   12    HB1  ALA   2           HB1      ALA   2   2.266  -3.426  -6.172
   13    HB2  ALA   2           HB2      ALA   2   3.611  -4.548  -5.890
   14    HB3  ALA   2           HB3      ALA   2   1.935  -5.150  -5.866
   15    H    CYS   3           H        CYS   3   1.687  -1.766  -3.400
   16    HA   CYS   3           HA       CYS   3  -1.293  -2.487  -3.296
   17    HB2  CYS   3           HB3      CYS   3  -0.105  -0.640  -1.134
   18    HB3  CYS   3           HB2      CYS   3  -1.727  -1.327  -1.220
   19    H    ARG   4           H        ARG   4   0.795   0.388  -2.996
   20    HA   ARG   4           HA       ARG   4  -0.645   1.603  -5.444
   21    HB2  ARG   4           HB3      ARG   4   0.360   3.080  -2.927
   22    HB3  ARG   4           HB2      ARG   4  -0.036   3.881  -4.417
   23    HG2  ARG   4           HG3      ARG   4  -2.332   2.170  -3.820
   24    HG3  ARG   4           HG2      ARG   4  -1.890   2.885  -2.303
   25    HD2  ARG   4           HD3      ARG   4  -2.408   4.413  -4.949
   26    HD3  ARG   4           HD2      ARG   4  -3.624   4.176  -3.686
   27    HE   ARG   4           HE       ARG   4  -1.589   5.374  -2.179
   28   HH11  ARG   4          HH11      ARG   4  -1.669   8.639  -3.053
   29   HH12  ARG   4          HH12      ARG   4  -1.222   7.360  -1.835
   30   HH21  ARG   4          HH21      ARG   4  -2.624   8.117  -4.880
   31   HH22  ARG   4          HH22      ARG   4  -2.989   6.353  -5.196
   32    H    PHE   5           H        PHE   5   2.537   1.284  -3.906
   33    HA   PHE   5           HA       PHE   5   3.857   1.906  -6.549
   34    HB2  PHE   5           HB3      PHE   5   4.940   3.477  -4.128
   35    HB3  PHE   5           HB2      PHE   5   5.398   3.605  -5.791
   36    HD1  PHE   5           HD1      PHE   5   3.614   4.627  -7.463
   37    HD2  PHE   5           HD2      PHE   5   3.281   4.917  -3.189
   38    HE1  PHE   5           HE1      PHE   5   2.063   6.522  -7.707
   39    HE2  PHE   5           HE2      PHE   5   1.733   6.814  -3.441
   40    HZ   PHE   5           HZ       PHE   5   1.119   7.622  -5.704
   41    H    PHE   6           H        PHE   6   5.195   1.795  -3.303
   42    HA   PHE   6           HA       PHE   6   6.483  -0.926  -3.807
   43    HB2  PHE   6           HB3      PHE   6   8.062  -0.060  -1.864
   44    HB3  PHE   6           HB2      PHE   6   8.277   0.415  -3.505
   45    HD1  PHE   6           HD1      PHE   6   8.249   2.716  -4.172
   46    HD2  PHE   6           HD2      PHE   6   6.919   1.697  -0.211
   47    HE1  PHE   6           HE1      PHE   6   8.169   5.100  -3.583
   48    HE2  PHE   6           HE2      PHE   6   6.849   4.100   0.367
   49    HZ   PHE   6           HZ       PHE   6   7.467   5.799  -1.321
   50    H    CYS   7           H        CYS   7   4.310   0.572  -1.524
   51    HA   CYS   7           HA       CYS   7   3.366  -0.189   0.548
   52    HB2  CYS   7           HB3      CYS   7   2.253  -1.308  -1.410
   53    HB3  CYS   7           HB2      CYS   7   3.171  -2.788  -1.087
  Start of MODEL    4
    1   1HD   9XQ   1          1HD       GBA   1   4.005  -7.874  -3.566
    2    HZ   9XQ   1           HZ       GBA   1   4.331 -10.252   0.023
    3   2HE   9XQ   1          2HE       GBA   1   3.310  -8.465   1.297
    4   2HD   9XQ   1          2HD       GBA   1   2.621  -6.397   0.219
    5   2HH1  9XQ   1          2HH1      GBA   1   5.654 -11.299  -0.561
    6   1HH1  9XQ   1          1HH1      GBA   1   6.379 -12.756  -1.387
    7   1HH2  9XQ   1          1HH2      GBA   1   6.348 -12.971  -3.366
    8   3HE   9XQ   1          3HE       GBA   1   4.803 -10.036  -3.724
    9   2HH2  9XQ   1          2HH2      GBA   1   5.594 -11.817  -4.543
   10    H    ALA   2           H        ALA   2   3.686  -6.014  -4.162
   11    HA   ALA   2           HA       ALA   2   3.362  -3.276  -3.884
   12    HB1  ALA   2           HB1      ALA   2   2.887  -3.249  -6.339
   13    HB2  ALA   2           HB2      ALA   2   4.149  -4.430  -5.952
   14    HB3  ALA   2           HB3      ALA   2   2.480  -4.974  -6.304
   15    H    CYS   3           H        CYS   3   1.860  -2.150  -3.003
   16    HA   CYS   3           HA       CYS   3  -1.136  -2.724  -3.308
   17    HB2  CYS   3           HB3      CYS   3   0.224  -0.879  -1.233
   18    HB3  CYS   3           HB2      CYS   3  -1.429  -1.500  -1.205
   19    H    ARG   4           H        ARG   4   0.864   0.185  -3.042
   20    HA   ARG   4           HA       ARG   4  -0.647   1.454  -5.398
   21    HB2  ARG   4           HB3      ARG   4  -0.125   2.559  -2.584
   22    HB3  ARG   4           HB2      ARG   4   0.102   3.685  -3.869
   23    HG2  ARG   4           HG3      ARG   4  -2.467   2.119  -4.241
   24    HG3  ARG   4           HG2      ARG   4  -2.383   2.892  -2.693
   25    HD2  ARG   4           HD3      ARG   4  -3.502   4.361  -4.325
   26    HD3  ARG   4           HD2      ARG   4  -2.030   5.128  -3.692
   27    HE   ARG   4           HE       ARG   4  -1.251   3.719  -6.129
   28   HH11  ARG   4          HH11      ARG   4  -1.523   6.329  -8.244
   29   HH12  ARG   4          HH12      ARG   4  -0.823   4.689  -7.860
   30   HH21  ARG   4          HH21      ARG   4  -2.806   7.313  -6.842
   31   HH22  ARG   4          HH22      ARG   4  -3.191   6.450  -5.275
   32    H    PHE   5           H        PHE   5   2.514   1.259  -3.880
   33    HA   PHE   5           HA       PHE   5   3.812   2.079  -6.471
   34    HB2  PHE   5           HB3      PHE   5   4.667   3.642  -3.943
   35    HB3  PHE   5           HB2      PHE   5   5.293   3.815  -5.547
   36    HD1  PHE   5           HD1      PHE   5   3.695   4.795  -7.389
   37    HD2  PHE   5           HD2      PHE   5   2.803   4.953  -3.188
   38    HE1  PHE   5           HE1      PHE   5   2.101   6.630  -7.789
   39    HE2  PHE   5           HE2      PHE   5   1.203   6.777  -3.596
   40    HZ   PHE   5           HZ       PHE   5   0.852   7.627  -5.893
   41    H    PHE   6           H        PHE   6   5.101   1.936  -3.198
   42    HA   PHE   6           HA       PHE   6   6.630  -0.627  -3.813
   43    HB2  PHE   6           HB3      PHE   6   8.058   0.264  -1.737
   44    HB3  PHE   6           HB2      PHE   6   8.329   0.754  -3.363
   45    HD1  PHE   6           HD1      PHE   6   8.155   3.051  -4.060
   46    HD2  PHE   6           HD2      PHE   6   6.812   1.953  -0.123
   47    HE1  PHE   6           HE1      PHE   6   7.920   5.427  -3.472
   48    HE2  PHE   6           HE2      PHE   6   6.582   4.345   0.449
   49    HZ   PHE   6           HZ       PHE   6   7.128   6.080  -1.225
   50    H    CYS   7           H        CYS   7   4.415   0.628  -1.383
   51    HA   CYS   7           HA       CYS   7   3.320  -0.342   0.438
   52    HB2  CYS   7           HB3      CYS   7   2.658  -1.808  -1.541
   53    HB3  CYS   7           HB2      CYS   7   3.695  -3.065  -0.872
  Start of MODEL    5
    1   1HD   9XQ   1          1HD       GBA   1   5.290  -6.763  -2.744
    2    HZ   9XQ   1           HZ       GBA   1   5.026  -9.625   0.486
    3   2HE   9XQ   1          2HE       GBA   1   2.757  -8.896   0.934
    4   2HD   9XQ   1          2HD       GBA   1   1.746  -7.086  -0.358
    5   2HH1  9XQ   1          2HH1      GBA   1   6.754  -9.715   0.826
    6   1HH1  9XQ   1          1HH1      GBA   1   8.522 -10.160   0.745
    7   1HH2  9XQ   1          1HH2      GBA   1   9.678  -9.618  -0.780
    8   3HE   9XQ   1          3HE       GBA   1   7.133  -8.040  -2.239
    9   2HH2  9XQ   1          2HH2      GBA   1   9.140  -8.680  -2.234
   10    H    ALA   2           H        ALA   2   3.535  -6.066  -4.164
   11    HA   ALA   2           HA       ALA   2   3.346  -3.224  -3.914
   12    HB1  ALA   2           HB1      ALA   2   2.878  -3.273  -6.353
   13    HB2  ALA   2           HB2      ALA   2   4.145  -4.443  -5.947
   14    HB3  ALA   2           HB3      ALA   2   2.476  -4.996  -6.278
   15    H    CYS   3           H        CYS   3   1.814  -2.218  -2.893
   16    HA   CYS   3           HA       CYS   3  -1.161  -2.737  -3.359
   17    HB2  CYS   3           HB3      CYS   3   0.033  -0.879  -1.207
   18    HB3  CYS   3           HB2      CYS   3  -1.572  -1.608  -1.259
   19    H    ARG   4           H        ARG   4   0.868   0.156  -3.042
   20    HA   ARG   4           HA       ARG   4  -0.639   1.457  -5.385
   21    HB2  ARG   4           HB3      ARG   4  -0.072   2.574  -2.582
   22    HB3  ARG   4           HB2      ARG   4   0.087   3.689  -3.890
   23    HG2  ARG   4           HG3      ARG   4  -2.455   2.050  -4.137
   24    HG3  ARG   4           HG2      ARG   4  -2.340   2.887  -2.624
   25    HD2  ARG   4           HD3      ARG   4  -3.549   4.254  -4.284
   26    HD3  ARG   4           HD2      ARG   4  -2.086   5.088  -3.715
   27    HE   ARG   4           HE       ARG   4  -1.333   3.611  -6.125
   28   HH11  ARG   4          HH11      ARG   4  -1.699   6.153  -8.306
   29   HH12  ARG   4          HH12      ARG   4  -0.957   4.541  -7.889
   30   HH21  ARG   4          HH21      ARG   4  -2.979   7.149  -6.910
   31   HH22  ARG   4          HH22      ARG   4  -3.318   6.324  -5.312
   32    H    PHE   5           H        PHE   5   2.528   1.243  -3.875
   33    HA   PHE   5           HA       PHE   5   3.818   2.062  -6.472
   34    HB2  PHE   5           HB3      PHE   5   4.677   3.640  -3.954
   35    HB3  PHE   5           HB2      PHE   5   5.291   3.812  -5.564
   36    HD1  PHE   5           HD1      PHE   5   3.662   4.767  -7.398
   37    HD2  PHE   5           HD2      PHE   5   2.820   4.953  -3.187
   38    HE1  PHE   5           HE1      PHE   5   2.032   6.571  -7.797
   39    HE2  PHE   5           HE2      PHE   5   1.188   6.747  -3.594
   40    HZ   PHE   5           HZ       PHE   5   0.789   7.564  -5.895
   41    H    PHE   6           H        PHE   6   5.123   1.940  -3.209
   42    HA   PHE   6           HA       PHE   6   6.620  -0.656  -3.789
   43    HB2  PHE   6           HB3      PHE   6   8.113   0.253  -1.790
   44    HB3  PHE   6           HB2      PHE   6   8.322   0.774  -3.418
   45    HD1  PHE   6           HD1      PHE   6   8.165   3.081  -4.038
   46    HD2  PHE   6           HD2      PHE   6   6.822   1.897  -0.125
   47    HE1  PHE   6           HE1      PHE   6   7.913   5.443  -3.406
   48    HE2  PHE   6           HE2      PHE   6   6.578   4.277   0.494
   49    HZ   PHE   6           HZ       PHE   6   7.116   6.046  -1.147
   50    H    CYS   7           H        CYS   7   4.318   0.608  -1.493
   51    HA   CYS   7           HA       CYS   7   3.395  -0.272   0.529
   52    HB2  CYS   7           HB3      CYS   7   2.423  -1.450  -1.484
   53    HB3  CYS   7           HB2      CYS   7   3.443  -2.854  -1.131
  Start of MODEL    6
    1   1HD   9XQ   1          1HD       GBA   1   3.723  -7.971  -3.596
    2    HZ   9XQ   1           HZ       GBA   1   4.207 -10.279   0.024
    3   2HE   9XQ   1          2HE       GBA   1   3.462  -8.384   1.329
    4   2HD   9XQ   1          2HD       GBA   1   2.828  -6.295   0.252
    5   2HH1  9XQ   1          2HH1      GBA   1   5.303 -11.496  -0.651
    6   1HH1  9XQ   1          1HH1      GBA   1   5.770 -13.044  -1.496
    7   1HH2  9XQ   1          1HH2      GBA   1   5.523 -13.293  -3.453
    8   3HE   9XQ   1          3HE       GBA   1   4.302 -10.203  -3.759
    9   2HH2  9XQ   1          2HH2      GBA   1   4.802 -12.081  -4.593
   10    H    ALA   2           H        ALA   2   3.714  -5.998  -4.142
   11    HA   ALA   2           HA       ALA   2   3.359  -3.282  -3.887
   12    HB1  ALA   2           HB1      ALA   2   2.477  -4.976  -6.309
   13    HB2  ALA   2           HB2      ALA   2   2.888  -3.253  -6.343
   14    HB3  ALA   2           HB3      ALA   2   4.146  -4.437  -5.953
   15    H    CYS   3           H        CYS   3   1.851  -2.187  -2.956
   16    HA   CYS   3           HA       CYS   3  -1.139  -2.726  -3.315
   17    HB2  CYS   3           HB3      CYS   3   0.185  -0.872  -1.229
   18    HB3  CYS   3           HB2      CYS   3  -1.458  -1.516  -1.217
   19    H    ARG   4           H        ARG   4   0.856   0.194  -3.038
   20    HA   ARG   4           HA       ARG   4  -0.657   1.429  -5.402
   21    HB2  ARG   4           HB3      ARG   4  -0.703   2.365  -2.648
   22    HB3  ARG   4           HB2      ARG   4   0.299   3.507  -3.473
   23    HG2  ARG   4           HG3      ARG   4  -2.469   2.653  -4.599
   24    HG3  ARG   4           HG2      ARG   4  -2.337   3.800  -3.297
   25    HD2  ARG   4           HD3      ARG   4  -2.578   5.106  -5.334
   26    HD3  ARG   4           HD2      ARG   4  -0.992   5.380  -4.668
   27    HE   ARG   4           HE       ARG   4   0.082   4.060  -6.462
   28   HH11  ARG   4          HH11      ARG   4  -1.223   2.933  -9.318
   29   HH12  ARG   4          HH12      ARG   4   0.219   3.207  -8.231
   30   HH21  ARG   4          HH21      ARG   4  -3.187   3.411  -8.603
   31   HH22  ARG   4          HH22      ARG   4  -3.348   4.140  -6.931
   32    H    PHE   5           H        PHE   5   2.508   1.333  -3.830
   33    HA   PHE   5           HA       PHE   5   3.816   2.062  -6.460
   34    HB2  PHE   5           HB3      PHE   5   4.610   3.664  -3.936
   35    HB3  PHE   5           HB2      PHE   5   5.330   3.785  -5.508
   36    HD1  PHE   5           HD1      PHE   5   3.796   4.653  -7.486
   37    HD2  PHE   5           HD2      PHE   5   2.782   5.089  -3.330
   38    HE1  PHE   5           HE1      PHE   5   2.229   6.473  -8.049
   39    HE2  PHE   5           HE2      PHE   5   1.228   6.908  -3.904
   40    HZ   PHE   5           HZ       PHE   5   0.943   7.601  -6.261
   41    H    PHE   6           H        PHE   6   5.123   1.943  -3.200
   42    HA   PHE   6           HA       PHE   6   6.627  -0.637  -3.810
   43    HB2  PHE   6           HB3      PHE   6   8.091   0.251  -1.773
   44    HB3  PHE   6           HB2      PHE   6   8.328   0.761  -3.399
   45    HD1  PHE   6           HD1      PHE   6   6.834   1.913  -0.124
   46    HD2  PHE   6           HD2      PHE   6   8.157   3.068  -4.052
   47    HE1  PHE   6           HE1      PHE   6   6.598   4.296   0.479
   48    HE2  PHE   6           HE2      PHE   6   7.915   5.435  -3.434
   49    HZ   PHE   6           HZ       PHE   6   7.131   6.054  -1.174
   50    H    CYS   7           H        CYS   7   4.416   0.639  -1.395
   51    HA   CYS   7           HA       CYS   7   3.343  -0.311   0.459
   52    HB2  CYS   7           HB3      CYS   7   2.603  -1.695  -1.530
   53    HB3  CYS   7           HB2      CYS   7   3.643  -2.994  -0.949
  Start of MODEL    7
    1   1HD   9XQ   1          1HD       GBA   1   4.559  -7.128  -2.528
    2    HZ   9XQ   1           HZ       GBA   1   2.820 -10.391  -0.289
    3   2HE   9XQ   1          2HE       GBA   1   0.609  -9.625  -0.901
    4   2HD   9XQ   1          2HD       GBA   1   0.310  -7.677  -2.333
    5   2HH1  9XQ   1          2HH1      GBA   1   5.841 -11.594   1.063
    6   1HH1  9XQ   1          1HH1      GBA   1   4.245 -10.809   0.653
    7   1HH2  9XQ   1          1HH2      GBA   1   7.714  -9.781  -1.093
    8   3HE   9XQ   1          3HE       GBA   1   5.956  -8.732  -1.611
    9   2HH2  9XQ   1          2HH2      GBA   1   7.541 -11.048   0.191
   10    H    ALA   2           H        ALA   2   3.952  -5.210  -3.014
   11    HA   ALA   2           HA       ALA   2   3.621  -3.068  -3.963
   12    HB1  ALA   2           HB1      ALA   2   4.354  -4.479  -5.876
   13    HB2  ALA   2           HB2      ALA   2   2.651  -4.861  -6.259
   14    HB3  ALA   2           HB3      ALA   2   3.246  -3.201  -6.428
   15    H    CYS   3           H        CYS   3   1.882  -2.550  -2.346
   16    HA   CYS   3           HA       CYS   3  -0.923  -2.819  -3.021
   17    HB2  CYS   3           HB3      CYS   3  -0.012  -0.604  -1.103
   18    HB3  CYS   3           HB2      CYS   3  -1.504  -1.534  -1.094
   19    H    ARG   4           H        ARG   4   0.950   0.149  -3.185
   20    HA   ARG   4           HA       ARG   4  -0.608   0.960  -5.678
   21    HB2  ARG   4           HB3      ARG   4  -0.005   2.965  -3.405
   22    HB3  ARG   4           HB2      ARG   4  -0.524   3.397  -5.015
   23    HG2  ARG   4           HG3      ARG   4  -2.529   1.544  -4.339
   24    HG3  ARG   4           HG2      ARG   4  -2.163   2.160  -2.756
   25    HD2  ARG   4           HD3      ARG   4  -2.945   3.785  -5.270
   26    HD3  ARG   4           HD2      ARG   4  -4.059   3.348  -3.966
   27    HE   ARG   4           HE       ARG   4  -2.140   4.718  -2.480
   28   HH11  ARG   4          HH11      ARG   4  -2.554   7.987  -3.261
   29   HH12  ARG   4          HH12      ARG   4  -1.964   6.726  -2.083
   30   HH21  ARG   4          HH21      ARG   4  -3.483   7.423  -5.090
   31   HH22  ARG   4          HH22      ARG   4  -3.679   5.639  -5.443
   32    H    PHE   5           H        PHE   5   2.443   1.209  -3.954
   33    HA   PHE   5           HA       PHE   5   3.846   1.902  -6.554
   34    HB2  PHE   5           HB3      PHE   5   4.614   3.555  -4.069
   35    HB3  PHE   5           HB2      PHE   5   5.176   3.738  -5.697
   36    HD1  PHE   5           HD1      PHE   5   2.866   4.953  -3.263
   37    HD2  PHE   5           HD2      PHE   5   3.300   4.439  -7.509
   38    HE1  PHE   5           HE1      PHE   5   1.130   6.655  -3.651
   39    HE2  PHE   5           HE2      PHE   5   1.560   6.137  -7.887
   40    HZ   PHE   5           HZ       PHE   5   0.470   7.249  -5.966
   41    H    PHE   6           H        PHE   6   4.812   1.768  -3.171
   42    HA   PHE   6           HA       PHE   6   6.433  -0.787  -3.659
   43    HB2  PHE   6           HB3      PHE   6   8.047   0.168  -1.870
   44    HB3  PHE   6           HB2      PHE   6   8.116   0.728  -3.500
   45    HD1  PHE   6           HD1      PHE   6   7.757   3.049  -4.093
   46    HD2  PHE   6           HD2      PHE   6   7.098   1.779  -0.035
   47    HE1  PHE   6           HE1      PHE   6   7.615   5.397  -3.377
   48    HE2  PHE   6           HE2      PHE   6   6.953   4.143   0.664
   49    HZ   PHE   6           HZ       PHE   6   7.207   5.949  -1.004
   50    H    CYS   7           H        CYS   7   4.815   0.966  -1.009
   51    HA   CYS   7           HA       CYS   7   4.280   0.268   1.138
   52    HB2  CYS   7           HB3      CYS   7   2.211  -0.714   1.283
   53    HB3  CYS   7           HB2      CYS   7   2.238  -0.117  -0.368
  Start of MODEL    8
    1   1HD   9XQ   1          1HD       GBA   1   1.397  -8.554  -3.781
    2    HZ   9XQ   1           HZ       GBA   1   3.314 -10.344  -0.352
    3   2HE   9XQ   1          2HE       GBA   1   4.152  -8.170   0.313
    4   2HD   9XQ   1          2HD       GBA   1   3.704  -6.186  -1.048
    5   2HH1  9XQ   1          2HH1      GBA   1   2.690 -13.694  -1.298
    6   1HH1  9XQ   1          1HH1      GBA   1   3.080 -11.995  -0.760
    7   1HH2  9XQ   1          1HH2      GBA   1   1.614 -14.065  -2.925
    8   3HE   9XQ   1          3HE       GBA   1   1.279 -10.798  -3.534
    9   2HH2  9XQ   1          2HH2      GBA   1   0.907 -12.817  -4.035
   10    H    ALA   2           H        ALA   2   3.962  -5.144  -2.972
   11    HA   ALA   2           HA       ALA   2   3.588  -3.023  -3.967
   12    HB1  ALA   2           HB1      ALA   2   4.348  -4.483  -5.836
   13    HB2  ALA   2           HB2      ALA   2   2.651  -4.867  -6.234
   14    HB3  ALA   2           HB3      ALA   2   3.250  -3.208  -6.417
   15    H    CYS   3           H        CYS   3   1.895  -2.504  -2.372
   16    HA   CYS   3           HA       CYS   3  -0.937  -2.807  -3.010
   17    HB2  CYS   3           HB3      CYS   3   0.017  -0.628  -1.076
   18    HB3  CYS   3           HB2      CYS   3  -1.471  -1.563  -1.050
   19    H    ARG   4           H        ARG   4   0.961   0.153  -3.182
   20    HA   ARG   4           HA       ARG   4  -0.598   0.956  -5.674
   21    HB2  ARG   4           HB3      ARG   4   0.011   2.982  -3.423
   22    HB3  ARG   4           HB2      ARG   4  -0.503   3.399  -5.038
   23    HG2  ARG   4           HG3      ARG   4  -2.522   1.575  -4.361
   24    HG3  ARG   4           HG2      ARG   4  -2.151   2.178  -2.775
   25    HD2  ARG   4           HD3      ARG   4  -2.920   3.823  -5.279
   26    HD3  ARG   4           HD2      ARG   4  -4.033   3.397  -3.972
   27    HE   ARG   4           HE       ARG   4  -2.082   4.740  -2.496
   28   HH11  ARG   4          HH11      ARG   4  -2.465   8.017  -3.263
   29   HH12  ARG   4          HH12      ARG   4  -1.877   6.745  -2.097
   30   HH21  ARG   4          HH21      ARG   4  -3.423   7.467  -5.083
   31   HH22  ARG   4          HH22      ARG   4  -3.644   5.687  -5.438
   32    H    PHE   5           H        PHE   5   2.463   1.213  -3.962
   33    HA   PHE   5           HA       PHE   5   3.849   1.910  -6.572
   34    HB2  PHE   5           HB3      PHE   5   4.622   3.556  -4.080
   35    HB3  PHE   5           HB2      PHE   5   5.196   3.737  -5.704
   36    HD1  PHE   5           HD1      PHE   5   2.882   4.971  -3.288
   37    HD2  PHE   5           HD2      PHE   5   3.332   4.433  -7.528
   38    HE1  PHE   5           HE1      PHE   5   1.159   6.682  -3.693
   39    HE2  PHE   5           HE2      PHE   5   1.605   6.139  -7.924
   40    HZ   PHE   5           HZ       PHE   5   0.514   7.269  -6.014
   41    H    PHE   6           H        PHE   6   4.832   1.783  -3.197
   42    HA   PHE   6           HA       PHE   6   6.433  -0.788  -3.678
   43    HB2  PHE   6           HB3      PHE   6   7.977   0.140  -1.794
   44    HB3  PHE   6           HB2      PHE   6   8.145   0.672  -3.425
   45    HD1  PHE   6           HD1      PHE   6   7.076   1.819  -0.022
   46    HD2  PHE   6           HD2      PHE   6   7.802   2.991  -4.098
   47    HE1  PHE   6           HE1      PHE   6   6.943   4.198   0.622
   48    HE2  PHE   6           HE2      PHE   6   7.678   5.356  -3.434
   49    HZ   PHE   6           HZ       PHE   6   7.239   5.963  -1.082
   50    H    CYS   7           H        CYS   7   5.049   0.965  -0.896
   51    HA   CYS   7           HA       CYS   7   4.268   0.240   1.134
   52    HB2  CYS   7           HB3      CYS   7   2.203  -0.713   1.174
   53    HB3  CYS   7           HB2      CYS   7   2.308  -0.172  -0.498
  Start of MODEL    9
    1   1HD   9XQ   1          1HD       GBA   1   4.556  -7.195  -2.623
    2    HZ   9XQ   1           HZ       GBA   1   2.824 -10.409  -0.305
    3   2HE   9XQ   1          2HE       GBA   1   0.612  -9.576  -0.815
    4   2HD   9XQ   1          2HD       GBA   1   0.307  -7.620  -2.236
    5   2HH1  9XQ   1          2HH1      GBA   1   5.864 -11.749   0.852
    6   1HH1  9XQ   1          1HH1      GBA   1   4.279 -10.904   0.538
    7   1HH2  9XQ   1          1HH2      GBA   1   7.689  -9.963  -1.366
    8   3HE   9XQ   1          3HE       GBA   1   5.944  -8.847  -1.778
    9   2HH2  9XQ   1          2HH2      GBA   1   7.536 -11.247  -0.097
   10    H    ALA   2           H        ALA   2   3.947  -5.216  -3.010
   11    HA   ALA   2           HA       ALA   2   3.619  -3.077  -3.968
   12    HB1  ALA   2           HB1      ALA   2   3.237  -3.215  -6.431
   13    HB2  ALA   2           HB2      ALA   2   4.346  -4.492  -5.880
   14    HB3  ALA   2           HB3      ALA   2   2.642  -4.875  -6.257
   15    H    CYS   3           H        CYS   3   1.884  -2.549  -2.350
   16    HA   CYS   3           HA       CYS   3  -0.923  -2.819  -3.023
   17    HB2  CYS   3           HB3      CYS   3  -0.010  -0.607  -1.103
   18    HB3  CYS   3           HB2      CYS   3  -1.501  -1.537  -1.094
   19    H    ARG   4           H        ARG   4   0.952   0.146  -3.189
   20    HA   ARG   4           HA       ARG   4  -0.605   0.957  -5.680
   21    HB2  ARG   4           HB3      ARG   4  -0.017   2.963  -3.403
   22    HB3  ARG   4           HB2      ARG   4  -0.528   3.397  -5.016
   23    HG2  ARG   4           HG3      ARG   4  -2.534   1.544  -4.362
   24    HG3  ARG   4           HG2      ARG   4  -2.174   2.140  -2.771
   25    HD2  ARG   4           HD3      ARG   4  -2.946   3.795  -5.267
   26    HD3  ARG   4           HD2      ARG   4  -4.066   3.342  -3.978
   27    HE   ARG   4           HE       ARG   4  -2.230   4.690  -2.424
   28   HH11  ARG   4          HH11      ARG   4  -2.470   7.970  -3.226
   29   HH12  ARG   4          HH12      ARG   4  -2.019   6.689  -2.009
   30   HH21  ARG   4          HH21      ARG   4  -3.270   7.437  -5.124
   31   HH22  ARG   4          HH22      ARG   4  -3.496   5.662  -5.498
   32    H    PHE   5           H        PHE   5   2.442   1.217  -3.950
   33    HA   PHE   5           HA       PHE   5   3.846   1.908  -6.552
   34    HB2  PHE   5           HB3      PHE   5   4.603   3.562  -4.063
   35    HB3  PHE   5           HB2      PHE   5   5.179   3.742  -5.686
   36    HD1  PHE   5           HD1      PHE   5   2.830   4.947  -3.278
   37    HD2  PHE   5           HD2      PHE   5   3.334   4.450  -7.518
   38    HE1  PHE   5           HE1      PHE   5   1.094   6.643  -3.687
   39    HE2  PHE   5           HE2      PHE   5   1.595   6.143  -7.917
   40    HZ   PHE   5           HZ       PHE   5   0.470   7.246  -6.010
   41    H    PHE   6           H        PHE   6   4.815   1.775  -3.170
   42    HA   PHE   6           HA       PHE   6   6.435  -0.781  -3.660
   43    HB2  PHE   6           HB3      PHE   6   8.046   0.176  -1.863
   44    HB3  PHE   6           HB2      PHE   6   8.124   0.723  -3.497
   45    HD1  PHE   6           HD1      PHE   6   7.771   3.038  -4.113
   46    HD2  PHE   6           HD2      PHE   6   7.097   1.807  -0.045
   47    HE1  PHE   6           HE1      PHE   6   7.634   5.393  -3.418
   48    HE2  PHE   6           HE2      PHE   6   6.956   4.177   0.633
   49    HZ   PHE   6           HZ       PHE   6   7.221   5.967  -1.051
   50    H    CYS   7           H        CYS   7   4.814   0.968  -1.009
   51    HA   CYS   7           HA       CYS   7   4.279   0.265   1.137
   52    HB2  CYS   7           HB3      CYS   7   2.210  -0.715   1.278
   53    HB3  CYS   7           HB2      CYS   7   2.239  -0.120  -0.374
  Start of MODEL   10
    1   1HD   9XQ   1          1HD       GBA   1   4.635  -8.081  -4.533
    2    HZ   9XQ   1           HZ       GBA   1   2.996 -10.762  -1.564
    3   2HE   9XQ   1          2HE       GBA   1   2.272  -8.855  -0.251
    4   2HD   9XQ   1          2HD       GBA   1   2.624  -6.566  -1.068
    5   2HH1  9XQ   1          2HH1      GBA   1   3.218 -13.680  -3.579
    6   1HH1  9XQ   1          1HH1      GBA   1   2.978 -12.215  -2.519
    7   1HH2  9XQ   1          1HH2      GBA   1   4.894 -12.089  -6.048
    8   3HE   9XQ   1          3HE       GBA   1   4.686 -10.311  -4.939
    9   2HH2  9XQ   1          2HH2      GBA   1   4.166 -13.583  -5.322
   10    H    ALA   2           H        ALA   2   1.910  -5.427  -3.059
   11    HA   ALA   2           HA       ALA   2   3.344  -3.020  -3.951
   12    HB1  ALA   2           HB1      ALA   2   3.871  -4.319  -6.041
   13    HB2  ALA   2           HB2      ALA   2   2.163  -4.783  -6.220
   14    HB3  ALA   2           HB3      ALA   2   2.656  -3.086  -6.412
   15    H    CYS   3           H        CYS   3   1.748  -2.255  -2.397
   16    HA   CYS   3           HA       CYS   3  -1.183  -2.560  -2.924
   17    HB2  CYS   3           HB3      CYS   3  -0.079  -0.367  -1.095
   18    HB3  CYS   3           HB2      CYS   3  -1.637  -1.177  -1.046
   19    H    ARG   4           H        ARG   4   0.869   0.306  -3.105
   20    HA   ARG   4           HA       ARG   4  -0.582   1.170  -5.658
   21    HB2  ARG   4           HB3      ARG   4  -0.104   2.895  -3.142
   22    HB3  ARG   4           HB2      ARG   4   0.014   3.655  -4.686
   23    HG2  ARG   4           HG3      ARG   4  -2.452   2.110  -4.884
   24    HG3  ARG   4           HG2      ARG   4  -2.420   2.683  -3.250
   25    HD2  ARG   4           HD3      ARG   4  -3.622   4.304  -4.642
   26    HD3  ARG   4           HD2      ARG   4  -2.128   5.071  -4.055
   27    HE   ARG   4           HE       ARG   4  -1.550   3.774  -6.637
   28   HH11  ARG   4          HH11      ARG   4  -1.832   6.542  -8.546
   29   HH12  ARG   4          HH12      ARG   4  -1.207   4.843  -8.334
   30   HH21  ARG   4          HH21      ARG   4  -2.950   7.486  -6.985
   31   HH22  ARG   4          HH22      ARG   4  -3.266   6.532  -5.454
   32    H    PHE   5           H        PHE   5   2.487   1.236  -3.969
   33    HA   PHE   5           HA       PHE   5   3.896   1.771  -6.607
   34    HB2  PHE   5           HB3      PHE   5   4.716   3.430  -4.132
   35    HB3  PHE   5           HB2      PHE   5   5.388   3.513  -5.729
   36    HD1  PHE   5           HD1      PHE   5   2.951   4.920  -3.496
   37    HD2  PHE   5           HD2      PHE   5   3.759   4.331  -7.677
   38    HE1  PHE   5           HE1      PHE   5   1.369   6.718  -4.057
   39    HE2  PHE   5           HE2      PHE   5   2.179   6.136  -8.229
   40    HZ   PHE   5           HZ       PHE   5   0.978   7.335  -6.421
   41    H    PHE   6           H        PHE   6   4.884   1.627  -3.223
   42    HA   PHE   6           HA       PHE   6   6.309  -1.046  -3.685
   43    HB2  PHE   6           HB3      PHE   6   8.000  -0.181  -1.917
   44    HB3  PHE   6           HB2      PHE   6   8.107   0.334  -3.559
   45    HD1  PHE   6           HD1      PHE   6   7.181   1.541  -0.120
   46    HD2  PHE   6           HD2      PHE   6   7.920   2.661  -4.207
   47    HE1  PHE   6           HE1      PHE   6   7.205   3.925   0.522
   48    HE2  PHE   6           HE2      PHE   6   7.948   5.031  -3.547
   49    HZ   PHE   6           HZ       PHE   6   7.584   5.668  -1.188
   50    H    CYS   7           H        CYS   7   4.859   0.867  -1.036
   51    HA   CYS   7           HA       CYS   7   4.283   0.227   1.116
   52    HB2  CYS   7           HB3      CYS   7   2.149  -0.585   1.290
   53    HB3  CYS   7           HB2      CYS   7   2.201  -0.028  -0.376