*HEADER    BIOSYNTHETIC PROTEIN                    20-MAR-07   2P7R              
*TITLE     CYCLIC PENTAPEPTIDE WHICH INHIBITS HANTAVIRUS                         
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: CYCLO-CPFVC;                                               
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 OTHER_DETAILS: SYNTHETIC PEPTIDE                                     
*KEYWDS    CYCLIC PENTAPEPTIDE, BIOSYNTHETIC PROTEIN                             
*EXPDTA    NMR, 11 STRUCTURES                                                    
*AUTHOR    P.R.HALL, L.MALONE, L.O.SILLERUD, C.YE, B.HJELLE, R.S.LARSON          
*REVDAT   1   15-JAN-08 2P7R    0                                                


NOE-derived distances in Angstroms.

Residue 1    Residue 2        Min    Max    Max   

1:CYSN_1:HA        1:CYSN_1:HB1        1.109  3.326  3.326        
1:CYSN_1:HA        1:CYSN_1:HB2        1.245  3.734  3.734        
1:CYSN_1:HA        1:PRO_2:HD1         1.080  3.239  3.239        
1:PHE_3:HB1        1:CYSN_1:HB2        1.000  2.638  2.638        
1:CYSN_1:HB1       1:PHE_3:HN          1.455  4.364  4.364        
1:CYSN_1:HB1       1:PRO_2:HD1         1.000  2.442  2.442        
1:CYSN_1:HB2       1:PHE_3:HN          1.529  4.587  4.587        
1:CYSN_1:HB2       1:PRO_2:HD1         1.158  3.473  3.473        
1:PRO_2:HA         1:PHE_3:HN          1.805  5.414  5.414        
1:PRO_2:HA         1:PRO_2:HB1         1.997  5.990  5.990        
1:PRO_2:HA         1:PRO_2:HD1         1.484  4.451  4.451        
1:PRO_2:HA         1:PRO_2:HG1         1.108  3.325  3.325        
1:PRO_2:HB1        1:PRO_2:HD1         2.566  6.000  6.000        
1:PRO_2:HB1        1:PRO_2:HG1         1.037  3.111  3.111        
1:PRO_2:HB1        1:PHE_3:HD1         1.581  4.744  4.744        
1:PRO_2:HB1        1:PHE_3:HE1         1.639  4.916  4.916        
1:PRO_2:HB1        1:PHE_3:HN          1.486  4.459  4.459        
1:PRO_2:HD2        1:PHE_3:HD1         1.453  4.358  4.358        
1:PRO_2:HD1        1:PHE_3:HN          1.645  4.935  4.935        
1:PRO_2:HD1        1:PRO_2:HG2         1.043  3.129  3.129        
1:VAL_4:HB         1:VAL_4:HA          1.223  3.668  3.668        
1:PHE_3:HB1        1:PHE_3:HA          1.049  3.146  3.146        
1:PHE_3:HB1        1:PHE_3:HB2         1.000  2.610  2.610        
1:PHE_3:HB1        1:PHE_3:HD1         1.008  3.024  3.024        
1:PHE_3:HB1        1:PHE_3:HN          1.145  3.435  3.435        
1:PHE_3:HB1        1:VAL_4:HG11        1.601  4.804  4.804        
1:PHE_3:HB1        1:VAL_4:HN          1.136  3.408  3.408        
1:PHE_3:HB2        1:PHE_3:HN          1.328  3.985  3.985        
1:PHE_3:HB2        1:VAL_4:HN          1.193  3.580  3.580        
1:PHE_3:HD1        1:PHE_3:HA          1.242  3.727  3.727        
1:PHE_3:HD1        1:PHE_3:HB2         1.014  3.041  3.041        
1:PHE_3:HD1        1:PHE_3:HN          1.000  1.775  1.775        
1:PHE_3:HD1        1:PRO_2:HG2         1.448  4.345  4.345        
1:PHE_3:HD1        1:VAL_4:HG11        1.787  5.362  5.362        
1:PHE_3:HE1        1:PHE_3:HN          1.321  3.962  3.962        
1:PHE_3:HE1        1:PRO_2:HG2         1.685  5.055  5.055        
1:PHE_3:HZ         1:PHE_3:HN          1.000  2.207  2.207        
1:PHE_3:HN         1:PHE_3:HA          1.327  3.981  3.981        
1:PHE_3:HN         1:VAL_4:HN          1.030  3.089  3.089        
1:PHE_3:HN         1:VAL_4:HB          1.426  4.277  4.277        
1:VAL_4:HA         1:CYSC_5:HN         2.370  6.000  6.000        
1:VAL_4:HA         1:VAL_4:HG11        1.456  4.369  4.369        
1:VAL_4:HA         1:VAL_4:HN          1.437  4.310  4.310        
1:VAL_4:HB         1:VAL_4:HN          1.643  4.930  4.930        
1:VAL_4:HB         1:VAL_4:HG11        1.000  2.889  2.889        
1:VAL_4:HG11       1:CYSC_5:HB1        1.669  5.006  5.006        
1:VAL_4:HG11       1:CYSC_5:HA         1.308  3.924  3.924        
1:VAL_4:HG11       1:CYSC_5:HN         1.566  4.699  4.699        
1:VAL_4:HN         1:CYSC_5:HN         2.047  6.000  6.000        
1:VAL_4:HN         1:PHE_3:HD1         1.855  5.566  5.566        
1:VAL_4:HN         1:VAL_4:HG11        1.332  3.995  3.995        
1:CYSC_5:HA        1:CYSC_5:HB1        1.180  3.539  3.539        
1:CYSC_5:HA        1:CYSC_5:HB2        1.389  4.168  4.168        
1:CYSC_5:HA        1:VAL_4:HN          1.445  4.335  4.335        
1:CYSC_5:HB1       1:CYSC_5:HN         1.112  3.336  3.336        
1:CYSC_5:HB1       1:CYSC_5:HB2        1.044  3.131  3.131        
1:CYSC_5:HN        1:VAL_4:HB          1.803  5.410  5.410        
1:PHE_3:HD1        1:PRO_2:HD1         2.397  6.000  6.000        
Nuclear magnetic resonance (NMR) assignments for cyclo-[CPFVC].

Position Residue Proton d(ppm) experimental d(ppm) random coil ?d (ppm) J(Hz)

1  CYS Ha 4.48   4.69  -0.21 
  H? 3.48, 3.19  3.28, 2.96  0.20, 0.25 
2  PRO Ha 4.31   4.44  -0.13 
  H? 2.04, 1.72  2.28, 2.02 -0.24, -0.30 
  Hg 2.10, 2.10  2.03, 2.03  0.07, 0.07 
  Hd 3.63, 3.60  3.68, 3.65 -0.05, -0.05 
3  PHE HN 7.69   8.23  -0.54  8.8
  Ha 4.71   4.66   0.02 
  H? 3.29, 3.15  3.22, 2.99  0.07, 0.16 
  H2,6 7.3   7.3   0 
  H3,5 7.4   7.39   0.01 
  H4 7.36   7.34   0.02 
4  VAL HN 7.92   8.44  -0.52  6.9
  Ha 4.12   4.18  -0.06 
  H? 2.06   2.13  -0.07 
  Hg 0.95, 0.95  0.97, 0.94  0.02, 0.01 
5  CYS HN 8.57   8.31   0.26  7.3
  Ha 4.66   4.69  -0.03 
  H? 3.26   3.28, 2.96 -0.02, 0.25 

  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1    HA   CYS   1           HA       CYS   1   2.714   2.898   0.007
    2    H1   CYS   1           1H       CYS   1   1.831   1.379  -1.761
    3    H2   CYS   1           2H       CYS   1   0.494   2.270  -1.206
    4    H3   CYS   1           3H       CYS   1   1.286   2.587  -2.568
    5    HB2  CYS   1           2HB      CYS   1   3.320   4.206  -2.740
    6    HB3  CYS   1           1HB      CYS   1   4.378   4.063  -1.344
    7    HA   PRO   2           HA       PRO   2   0.658   7.116   0.366
    8    HB2  PRO   2           1HB      PRO   2   3.431   8.253   0.809
    9    HB3  PRO   2           2HB      PRO   2   1.988   8.437   1.828
   10    HG2  PRO   2           2HG      PRO   2   3.998   6.790   2.643
   11    HG3  PRO   2           1HG      PRO   2   2.317   6.203   2.791
   12    HD2  PRO   2           1HD      PRO   2   4.292   5.568   0.511
   13    HD3  PRO   2           2HD      PRO   2   3.340   4.437   1.531
   14    H    PHE   3           H        PHE   3   3.704   7.136  -1.417
   15    HA   PHE   3           HA       PHE   3   3.117   9.585  -2.839
   16    HD1  PHE   3           HD2      PHE   3   5.163  10.845  -1.166
   17    HD2  PHE   3           HD1      PHE   3   6.151   6.686  -1.429
   18    HE1  PHE   3           HE2      PHE   3   5.789  10.836   1.234
   19    HE2  PHE   3           HE1      PHE   3   6.777   6.669   0.938
   20    HZ   PHE   3           HZ       PHE   3   6.542   8.738   2.293
   21    HB2  PHE   3           2HB      PHE   3   5.541   7.820  -3.427
   22    HB3  PHE   3           1HB      PHE   3   5.416   9.548  -3.493
   23    H    VAL   4           H        VAL   4   3.217   6.285  -4.117
   24    HA   VAL   4           HA       VAL   4   1.843   7.044  -6.542
   25    HB   VAL   4           HB       VAL   4   4.156   7.833  -7.200
   26   HG11  VAL   4          1HG1      VAL   4   5.505   5.786  -6.304
   27   HG12  VAL   4          2HG1      VAL   4   4.939   4.889  -7.725
   28   HG13  VAL   4          3HG1      VAL   4   5.928   6.351  -7.940
   29   HG21  VAL   4          3HG2      VAL   4   2.761   5.732  -8.988
   30   HG22  VAL   4          1HG2      VAL   4   4.015   6.857  -9.559
   31   HG23  VAL   4          2HG2      VAL   4   2.489   7.500  -8.951
   32    H    CYS   5           H        CYS   5   4.027   4.349  -5.640
   33    HA   CYS   5           HA       CYS   5   2.184   2.306  -6.637
   34    HB2  CYS   5           1HB      CYS   5   3.964   0.784  -5.732
   35    HB3  CYS   5           2HB      CYS   5   4.652   2.096  -6.681
  Start of MODEL    2
    1    HA   CYS   1           HA       CYS   1   3.097   3.097  -0.007
    2    H1   CYS   1           1H       CYS   1   0.982   2.713  -1.979
    3    H2   CYS   1           2H       CYS   1   1.286   1.645  -0.757
    4    H3   CYS   1           3H       CYS   1   2.133   1.779  -2.232
    5    HB2  CYS   1           1HB      CYS   1   3.034   4.198  -2.900
    6    HB3  CYS   1           2HB      CYS   1   4.271   4.577  -1.732
    7    HA   PRO   2           HA       PRO   2   0.398   7.049   0.054
    8    HB2  PRO   2           1HB      PRO   2   2.134   8.832   1.131
    9    HB3  PRO   2           2HB      PRO   2   1.340   7.589   2.128
   10    HG2  PRO   2           1HG      PRO   2   4.136   7.618   0.939
   11    HG3  PRO   2           2HG      PRO   2   3.713   7.170   2.605
   12    HD2  PRO   2           1HD      PRO   2   4.160   5.324   0.508
   13    HD3  PRO   2           2HD      PRO   2   3.106   4.952   1.916
   14    H    PHE   3           H        PHE   3   3.719   7.117  -1.221
   15    HA   PHE   3           HA       PHE   3   3.474   9.462  -2.754
   16    HD1  PHE   3           HD2      PHE   3   5.741  10.548  -1.394
   17    HD2  PHE   3           HD1      PHE   3   6.143   6.274  -1.262
   18    HE1  PHE   3           HE2      PHE   3   6.545  10.679   0.939
   19    HE2  PHE   3           HE1      PHE   3   7.007   6.413   1.016
   20    HZ   PHE   3           HZ       PHE   3   7.157   8.623   2.150
   21    HB2  PHE   3           2HB      PHE   3   5.504   7.230  -3.307
   22    HB3  PHE   3           1HB      PHE   3   5.713   8.909  -3.598
   23    H    VAL   4           H        VAL   4   3.155   6.194  -4.156
   24    HA   VAL   4           HA       VAL   4   1.746   7.087  -6.484
   25    HB   VAL   4           HB       VAL   4   4.079   7.929  -7.112
   26   HG11  VAL   4          1HG1      VAL   4   5.410   5.788  -6.571
   27   HG12  VAL   4          2HG1      VAL   4   5.739   6.491  -8.176
   28   HG13  VAL   4          3HG1      VAL   4   4.709   5.047  -8.019
   29   HG21  VAL   4          3HG2      VAL   4   2.705   6.128  -9.209
   30   HG22  VAL   4          1HG2      VAL   4   2.210   7.775  -8.781
   31   HG23  VAL   4          2HG2      VAL   4   3.779   7.516  -9.575
   32    H    CYS   5           H        CYS   5   3.893   4.430  -5.500
   33    HA   CYS   5           HA       CYS   5   2.075   2.306  -6.582
   34    HB2  CYS   5           2HB      CYS   5   3.977   0.868  -5.665
   35    HB3  CYS   5           1HB      CYS   5   4.530   2.118  -6.774
  Start of MODEL    3
    1    HA   CYS   1           HA       CYS   1   2.613   2.966  -0.444
    2    H1   CYS   1           1H       CYS   1   0.866   2.085  -1.708
    3    H2   CYS   1           2H       CYS   1   1.816   2.347  -3.037
    4    H3   CYS   1           3H       CYS   1   0.733   3.423  -2.646
    5    HB2  CYS   1           2HB      CYS   1   3.460   4.468  -3.024
    6    HB3  CYS   1           1HB      CYS   1   4.348   4.463  -1.542
    7    HA   PRO   2           HA       PRO   2   0.846   7.170   0.709
    8    HB2  PRO   2           1HB      PRO   2   3.613   8.316   1.133
    9    HB3  PRO   2           2HB      PRO   2   2.268   8.205   2.281
   10    HG2  PRO   2           2HG      PRO   2   4.471   6.570   2.501
   11    HG3  PRO   2           1HG      PRO   2   2.844   5.910   2.850
   12    HD2  PRO   2           2HD      PRO   2   4.463   5.700   0.257
   13    HD3  PRO   2           1HD      PRO   2   3.661   4.371   1.135
   14    H    PHE   3           H        PHE   3   3.636   7.294  -1.446
   15    HA   PHE   3           HA       PHE   3   2.604   9.710  -2.936
   16    HD1  PHE   3           HD1      PHE   3   5.866   6.740  -3.086
   17    HD2  PHE   3           HD2      PHE   3   5.599  10.234  -0.622
   18    HE1  PHE   3           HE1      PHE   3   7.151   5.585  -1.324
   19    HE2  PHE   3           HE2      PHE   3   6.811   9.057   1.164
   20    HZ   PHE   3           HZ       PHE   3   7.581   6.741   0.827
   21    HB2  PHE   3           1HB      PHE   3   5.125   9.026  -4.040
   22    HB3  PHE   3           2HB      PHE   3   4.770  10.314  -2.942
   23    H    VAL   4           H        VAL   4   4.187   6.693  -4.111
   24    HA   VAL   4           HA       VAL   4   1.939   6.210  -6.059
   25    HB   VAL   4           HB       VAL   4   3.479   7.900  -7.115
   26   HG11  VAL   4          1HG1      VAL   4   5.659   7.186  -8.115
   27   HG12  VAL   4          2HG1      VAL   4   5.737   7.111  -6.334
   28   HG13  VAL   4          3HG1      VAL   4   5.573   5.625  -7.299
   29   HG21  VAL   4          3HG2      VAL   4   3.344   5.241  -8.675
   30   HG22  VAL   4          1HG2      VAL   4   2.022   6.419  -8.529
   31   HG23  VAL   4          2HG2      VAL   4   3.521   6.884  -9.371
   32    H    CYS   5           H        CYS   5   1.530   4.153  -5.872
   33    HA   CYS   5           HA       CYS   5   2.734   2.316  -7.115
   34    HB2  CYS   5           2HB      CYS   5   3.864   0.543  -5.998
   35    HB3  CYS   5           1HB      CYS   5   4.754   2.008  -5.602
  Start of MODEL    4
    1    HA   CYS   1           HA       CYS   1   2.901   2.867   0.081
    2    H1   CYS   1           1H       CYS   1   1.140   2.675  -2.280
    3    H2   CYS   1           2H       CYS   1   0.791   1.896  -0.896
    4    H3   CYS   1           3H       CYS   1   2.035   1.500  -1.992
    5    HB2  CYS   1           2HB      CYS   1   3.250   4.210  -2.694
    6    HB3  CYS   1           1HB      CYS   1   4.410   4.132  -1.373
    7    HA   PRO   2           HA       PRO   2   0.666   7.032   0.451
    8    HB2  PRO   2           1HB      PRO   2   3.384   8.322   0.735
    9    HB3  PRO   2           2HB      PRO   2   1.991   8.426   1.830
   10    HG2  PRO   2           2HG      PRO   2   4.144   6.921   2.557
   11    HG3  PRO   2           1HG      PRO   2   2.510   6.243   2.803
   12    HD2  PRO   2           1HD      PRO   2   4.371   5.669   0.418
   13    HD3  PRO   2           2HD      PRO   2   3.568   4.509   1.534
   14    H    PHE   3           H        PHE   3   3.640   7.141  -1.437
   15    HA   PHE   3           HA       PHE   3   2.900   9.528  -2.869
   16    HD1  PHE   3           HD2      PHE   3   4.951  11.004  -1.324
   17    HD2  PHE   3           HD1      PHE   3   6.093   6.860  -1.420
   18    HE1  PHE   3           HE2      PHE   3   5.589  11.111   1.056
   19    HE2  PHE   3           HE1      PHE   3   6.761   6.981   0.929
   20    HZ   PHE   3           HZ       PHE   3   6.466   9.108   2.195
   21    HB2  PHE   3           1HB      PHE   3   5.378   7.830  -3.429
   22    HB3  PHE   3           2HB      PHE   3   5.209   9.554  -3.605
   23    H    VAL   4           H        VAL   4   3.663   6.320  -4.323
   24    HA   VAL   4           HA       VAL   4   2.083   7.000  -6.795
   25    HB   VAL   4           HB       VAL   4   4.523   8.008  -6.905
   26   HG11  VAL   4          1HG1      VAL   4   5.704   5.756  -6.323
   27   HG12  VAL   4          2HG1      VAL   4   6.355   6.646  -7.732
   28   HG13  VAL   4          3HG1      VAL   4   5.313   5.219  -7.960
   29   HG21  VAL   4          3HG2      VAL   4   3.531   6.399  -9.336
   30   HG22  VAL   4          1HG2      VAL   4   2.928   7.993  -8.840
   31   HG23  VAL   4          2HG2      VAL   4   4.611   7.825  -9.380
   32    H    CYS   5           H        CYS   5   2.339   4.598  -4.743
   33    HA   CYS   5           HA       CYS   5   1.953   2.399  -6.546
   34    HB2  CYS   5           1HB      CYS   5   3.865   0.952  -5.779
   35    HB3  CYS   5           2HB      CYS   5   4.411   2.330  -6.735
  Start of MODEL    5
    1    HA   CYS   1           HA       CYS   1   2.453   2.815   0.307
    2    H1   CYS   1           1H       CYS   1   1.996   2.050  -2.402
    3    H2   CYS   1           2H       CYS   1   0.679   2.701  -1.929
    4    H3   CYS   1           3H       CYS   1   1.281   1.372  -1.094
    5    HB2  CYS   1           1HB      CYS   1   4.446   3.788  -0.740
    6    HB3  CYS   1           2HB      CYS   1   4.117   2.358  -1.693
    7    HA   PRO   2           HA       PRO   2   0.630   7.122   0.336
    8    HB2  PRO   2           1HB      PRO   2   3.401   8.251   0.888
    9    HB3  PRO   2           2HB      PRO   2   1.897   8.490   1.792
   10    HG2  PRO   2           2HG      PRO   2   3.784   6.831   2.827
   11    HG3  PRO   2           1HG      PRO   2   2.080   6.278   2.828
   12    HD2  PRO   2           2HD      PRO   2   4.226   5.550   0.766
   13    HD3  PRO   2           1HD      PRO   2   3.191   4.451   1.731
   14    H    PHE   3           H        PHE   3   3.640   6.920  -1.436
   15    HA   PHE   3           HA       PHE   3   3.371   9.378  -2.859
   16    HD1  PHE   3           HD2      PHE   3   5.662  10.446  -1.658
   17    HD2  PHE   3           HD1      PHE   3   5.994   6.176  -1.407
   18    HE1  PHE   3           HE2      PHE   3   6.423  10.637   0.675
   19    HE2  PHE   3           HE1      PHE   3   6.790   6.373   0.924
   20    HZ   PHE   3           HZ       PHE   3   6.946   8.611   1.979
   21    HB2  PHE   3           1HB      PHE   3   5.332   7.078  -3.440
   22    HB3  PHE   3           2HB      PHE   3   5.582   8.772  -3.804
   23    H    VAL   4           H        VAL   4   3.884   6.360  -4.705
   24    HA   VAL   4           HA       VAL   4   1.587   6.785  -6.521
   25    HB   VAL   4           HB       VAL   4   3.094   8.553  -7.363
   26   HG11  VAL   4          1HG1      VAL   4   5.137   6.315  -7.848
   27   HG12  VAL   4          2HG1      VAL   4   5.361   7.870  -7.039
   28   HG13  VAL   4          3HG1      VAL   4   5.186   7.833  -8.805
   29   HG21  VAL   4          3HG2      VAL   4   2.761   6.331  -9.484
   30   HG22  VAL   4          1HG2      VAL   4   1.485   7.447  -8.956
   31   HG23  VAL   4          2HG2      VAL   4   2.912   8.075  -9.813
   32    H    CYS   5           H        CYS   5   1.834   4.640  -5.052
   33    HA   CYS   5           HA       CYS   5   2.536   2.251  -6.563
   34    HB2  CYS   5           1HB      CYS   5   4.655   1.674  -5.182
   35    HB3  CYS   5           2HB      CYS   5   4.876   2.901  -6.425
  Start of MODEL    6
    1    HA   CYS   1           HA       CYS   1   2.791   2.899   0.001
    2    H1   CYS   1           1H       CYS   1   2.003   1.890  -2.385
    3    H2   CYS   1           2H       CYS   1   0.849   2.844  -2.228
    4    H3   CYS   1           3H       CYS   1   1.014   1.698  -1.044
    5    HB2  CYS   1           2HB      CYS   1   3.299   4.311  -2.712
    6    HB3  CYS   1           1HB      CYS   1   4.380   4.199  -1.325
    7    HA   PRO   2           HA       PRO   2   0.685   7.104   0.520
    8    HB2  PRO   2           1HB      PRO   2   3.481   8.209   0.945
    9    HB3  PRO   2           2HB      PRO   2   2.043   8.418   1.966
   10    HG2  PRO   2           2HG      PRO   2   3.988   6.716   2.799
   11    HG3  PRO   2           1HG      PRO   2   2.294   6.128   2.865
   12    HD2  PRO   2           2HD      PRO   2   4.322   5.577   0.626
   13    HD3  PRO   2           1HD      PRO   2   3.376   4.397   1.584
   14    H    PHE   3           H        PHE   3   3.615   7.056  -1.438
   15    HA   PHE   3           HA       PHE   3   3.021   9.514  -2.852
   16    HD1  PHE   3           HD2      PHE   3   5.331  10.698  -1.382
   17    HD2  PHE   3           HD1      PHE   3   6.019   6.471  -1.676
   18    HE1  PHE   3           HE2      PHE   3   6.191  10.668   0.921
   19    HE2  PHE   3           HE1      PHE   3   6.908   6.452   0.625
   20    HZ   PHE   3           HZ       PHE   3   6.945   8.554   1.940
   21    HB2  PHE   3           1HB      PHE   3   5.303   7.622  -3.602
   22    HB3  PHE   3           2HB      PHE   3   5.265   9.355  -3.691
   23    H    VAL   4           H        VAL   4   3.571   6.275  -4.297
   24    HA   VAL   4           HA       VAL   4   1.959   6.870  -6.757
   25    HB   VAL   4           HB       VAL   4   4.082   8.260  -6.931
   26   HG11  VAL   4          1HG1      VAL   4   5.570   5.593  -7.370
   27   HG12  VAL   4          2HG1      VAL   4   6.249   7.224  -7.606
   28   HG13  VAL   4          3HG1      VAL   4   5.791   6.680  -5.978
   29   HG21  VAL   4          3HG2      VAL   4   3.868   6.261  -9.259
   30   HG22  VAL   4          1HG2      VAL   4   2.740   7.603  -8.976
   31   HG23  VAL   4          2HG2      VAL   4   4.446   7.950  -9.322
   32    H    CYS   5           H        CYS   5   2.175   4.514  -4.841
   33    HA   CYS   5           HA       CYS   5   2.098   2.328  -6.639
   34    HB2  CYS   5           1HB      CYS   5   4.032   0.943  -5.787
   35    HB3  CYS   5           2HB      CYS   5   4.548   2.342  -6.726
  Start of MODEL    7
    1    HA   CYS   1           HA       CYS   1   3.041   3.013   0.034
    2    H1   CYS   1           1H       CYS   1   1.004   2.707  -2.036
    3    H2   CYS   1           2H       CYS   1   2.092   1.688  -2.176
    4    H3   CYS   1           3H       CYS   1   1.130   1.676  -0.762
    5    HB2  CYS   1           1HB      CYS   1   3.083   4.138  -2.850
    6    HB3  CYS   1           2HB      CYS   1   4.325   4.406  -1.653
    7    HA   PRO   2           HA       PRO   2   0.444   7.015   0.074
    8    HB2  PRO   2           1HB      PRO   2   2.186   8.800   1.136
    9    HB3  PRO   2           2HB      PRO   2   1.418   7.539   2.132
   10    HG2  PRO   2           1HG      PRO   2   4.191   7.604   0.898
   11    HG3  PRO   2           2HG      PRO   2   3.801   7.126   2.561
   12    HD2  PRO   2           1HD      PRO   2   4.228   5.324   0.420
   13    HD3  PRO   2           2HD      PRO   2   3.215   4.912   1.845
   14    H    PHE   3           H        PHE   3   3.753   7.173  -1.267
   15    HA   PHE   3           HA       PHE   3   3.342   9.527  -2.789
   16    HD1  PHE   3           HD2      PHE   3   5.579  10.731  -1.358
   17    HD2  PHE   3           HD1      PHE   3   6.213   6.482  -1.390
   18    HE1  PHE   3           HE2      PHE   3   6.399  10.818   0.971
   19    HE2  PHE   3           HE1      PHE   3   7.098   6.584   0.881
   20    HZ   PHE   3           HZ       PHE   3   7.136   8.754   2.099
   21    HB2  PHE   3           1HB      PHE   3   5.536   7.484  -3.396
   22    HB3  PHE   3           2HB      PHE   3   5.606   9.206  -3.616
   23    H    VAL   4           H        VAL   4   3.150   6.236  -4.148
   24    HA   VAL   4           HA       VAL   4   1.824   7.097  -6.548
   25    HB   VAL   4           HB       VAL   4   4.236   7.876  -7.061
   26   HG11  VAL   4          1HG1      VAL   4   5.450   5.662  -6.523
   27   HG12  VAL   4          2HG1      VAL   4   5.854   6.377  -8.105
   28   HG13  VAL   4          3HG1      VAL   4   4.753   4.983  -8.002
   29   HG21  VAL   4          3HG2      VAL   4   2.407   7.834  -8.779
   30   HG22  VAL   4          1HG2      VAL   4   2.846   6.175  -9.228
   31   HG23  VAL   4          2HG2      VAL   4   3.989   7.524  -9.525
   32    H    CYS   5           H        CYS   5   3.874   4.417  -5.409
   33    HA   CYS   5           HA       CYS   5   2.038   2.333  -6.565
   34    HB2  CYS   5           1HB      CYS   5   3.901   0.845  -5.695
   35    HB3  CYS   5           2HB      CYS   5   4.495   2.119  -6.752
  Start of MODEL    8
    1    HA   CYS   1           HA       CYS   1   2.624   2.773   0.452
    2    H1   CYS   1           1H       CYS   1   1.466   2.485  -2.288
    3    H2   CYS   1           2H       CYS   1   2.223   1.309  -1.649
    4    H3   CYS   1           3H       CYS   1   0.759   1.857  -0.985
    5    HB2  CYS   1           1HB      CYS   1   4.532   3.807  -0.656
    6    HB3  CYS   1           2HB      CYS   1   4.235   2.402  -1.657
    7    HA   PRO   2           HA       PRO   2   0.502   6.988   0.095
    8    HB2  PRO   2           2HB      PRO   2   3.005   8.532   0.681
    9    HB3  PRO   2           1HB      PRO   2   1.507   8.378   1.601
   10    HG2  PRO   2           2HG      PRO   2   3.859   7.221   2.482
   11    HG3  PRO   2           1HG      PRO   2   2.271   6.454   2.765
   12    HD2  PRO   2           2HD      PRO   2   4.245   5.806   0.516
   13    HD3  PRO   2           1HD      PRO   2   3.447   4.677   1.667
   14    H    PHE   3           H        PHE   3   3.712   7.099  -1.317
   15    HA   PHE   3           HA       PHE   3   3.468   9.331  -2.858
   16    HD1  PHE   3           HD1      PHE   3   4.980  10.034  -1.218
   17    HD2  PHE   3           HD2      PHE   3   6.833   6.218  -1.701
   18    HE1  PHE   3           HE1      PHE   3   5.898  10.192   1.105
   19    HE2  PHE   3           HE2      PHE   3   7.665   6.313   0.598
   20    HZ   PHE   3           HZ       PHE   3   7.193   8.311   2.013
   21    HB2  PHE   3           1HB      PHE   3   5.380   6.979  -3.388
   22    HB3  PHE   3           2HB      PHE   3   5.710   8.666  -3.735
   23    H    VAL   4           H        VAL   4   3.949   6.383  -4.813
   24    HA   VAL   4           HA       VAL   4   1.595   6.907  -6.494
   25    HB   VAL   4           HB       VAL   4   3.227   8.572  -7.438
   26   HG11  VAL   4          1HG1      VAL   4   5.296   6.998  -7.326
   27   HG12  VAL   4          2HG1      VAL   4   4.735   6.275  -8.843
   28   HG13  VAL   4          3HG1      VAL   4   5.143   8.010  -8.801
   29   HG21  VAL   4          3HG2      VAL   4   2.242   6.457  -9.469
   30   HG22  VAL   4          1HG2      VAL   4   1.291   7.809  -8.824
   31   HG23  VAL   4          2HG2      VAL   4   2.675   8.133  -9.900
   32    H    CYS   5           H        CYS   5   1.783   4.799  -5.015
   33    HA   CYS   5           HA       CYS   5   2.469   2.347  -6.437
   34    HB2  CYS   5           1HB      CYS   5   4.572   1.829  -5.008
   35    HB3  CYS   5           2HB      CYS   5   4.800   2.999  -6.305
  Start of MODEL    9
    1    HA   CYS   1           HA       CYS   1   2.621   2.943  -0.140
    2    H1   CYS   1           1H       CYS   1   0.692   2.083  -1.412
    3    H2   CYS   1           2H       CYS   1   1.079   2.974  -2.709
    4    H3   CYS   1           3H       CYS   1   2.003   1.808  -2.416
    5    HB2  CYS   1           2HB      CYS   1   3.354   4.429  -2.762
    6    HB3  CYS   1           1HB      CYS   1   4.316   4.322  -1.291
    7    HA   PRO   2           HA       PRO   2   0.593   7.234   0.349
    8    HB2  PRO   2           1HB      PRO   2   3.388   8.221   0.957
    9    HB3  PRO   2           2HB      PRO   2   1.903   8.474   1.907
   10    HG2  PRO   2           2HG      PRO   2   3.762   6.727   2.824
   11    HG3  PRO   2           1HG      PRO   2   2.056   6.165   2.802
   12    HD2  PRO   2           2HD      PRO   2   4.165   5.606   0.647
   13    HD3  PRO   2           1HD      PRO   2   3.174   4.422   1.565
   14    H    PHE   3           H        PHE   3   3.738   7.120  -1.248
   15    HA   PHE   3           HA       PHE   3   3.487   9.448  -2.803
   16    HD1  PHE   3           HD1      PHE   3   5.129   9.950  -0.972
   17    HD2  PHE   3           HD2      PHE   3   6.780   6.114  -1.884
   18    HE1  PHE   3           HE1      PHE   3   5.948   9.746   1.373
   19    HE2  PHE   3           HE2      PHE   3   7.555   5.883   0.437
   20    HZ   PHE   3           HZ       PHE   3   7.131   7.708   2.070
   21    HB2  PHE   3           1HB      PHE   3   5.435   7.188  -3.495
   22    HB3  PHE   3           2HB      PHE   3   5.703   8.905  -3.592
   23    H    VAL   4           H        VAL   4   4.155   6.557  -4.742
   24    HA   VAL   4           HA       VAL   4   1.499   6.324  -5.814
   25    HB   VAL   4           HB       VAL   4   2.051   8.339  -7.133
   26   HG11  VAL   4          1HG1      VAL   4   4.498   7.937  -7.652
   27   HG12  VAL   4          2HG1      VAL   4   4.031   6.666  -8.804
   28   HG13  VAL   4          3HG1      VAL   4   3.523   8.342  -9.078
   29   HG21  VAL   4          3HG2      VAL   4   1.514   5.799  -8.821
   30   HG22  VAL   4          1HG2      VAL   4   0.297   6.744  -7.936
   31   HG23  VAL   4          2HG2      VAL   4   1.135   7.462  -9.337
   32    H    CYS   5           H        CYS   5   2.018   4.367  -4.908
   33    HA   CYS   5           HA       CYS   5   2.483   2.365  -6.730
   34    HB2  CYS   5           2HB      CYS   5   4.438   1.049  -5.779
   35    HB3  CYS   5           1HB      CYS   5   4.886   2.527  -6.635
  Start of MODEL   10
    1    HA   CYS   1           HA       CYS   1   2.666   2.859   0.037
    2    H1   CYS   1           1H       CYS   1   1.811   1.373  -1.778
    3    H2   CYS   1           2H       CYS   1   0.474   2.258  -1.209
    4    H3   CYS   1           3H       CYS   1   1.271   2.597  -2.564
    5    HB2  CYS   1           2HB      CYS   1   3.371   4.195  -2.668
    6    HB3  CYS   1           1HB      CYS   1   4.394   3.964  -1.256
    7    HA   PRO   2           HA       PRO   2   0.679   7.091   0.367
    8    HB2  PRO   2           1HB      PRO   2   3.420   8.275   0.827
    9    HB3  PRO   2           2HB      PRO   2   1.987   8.374   1.872
   10    HG2  PRO   2           2HG      PRO   2   4.070   6.771   2.598
   11    HG3  PRO   2           1HG      PRO   2   2.413   6.121   2.763
   12    HD2  PRO   2           2HD      PRO   2   4.350   5.671   0.403
   13    HD3  PRO   2           1HD      PRO   2   3.510   4.434   1.377
   14    H    PHE   3           H        PHE   3   3.717   7.158  -1.436
   15    HA   PHE   3           HA       PHE   3   3.082   9.603  -2.856
   16    HD1  PHE   3           HD2      PHE   3   5.076  10.889  -1.180
   17    HD2  PHE   3           HD1      PHE   3   6.220   6.773  -1.477
   18    HE1  PHE   3           HE2      PHE   3   5.708  10.887   1.219
   19    HE2  PHE   3           HE1      PHE   3   6.839   6.758   0.892
   20    HZ   PHE   3           HZ       PHE   3   6.530   8.807   2.263
   21    HB2  PHE   3           2HB      PHE   3   5.529   7.871  -3.450
   22    HB3  PHE   3           1HB      PHE   3   5.380   9.595  -3.525
   23    H    VAL   4           H        VAL   4   3.210   6.300  -4.123
   24    HA   VAL   4           HA       VAL   4   1.871   7.051  -6.578
   25    HB   VAL   4           HB       VAL   4   4.201   7.823  -7.199
   26   HG11  VAL   4          1HG1      VAL   4   5.525   5.778  -6.250
   27   HG12  VAL   4          2HG1      VAL   4   4.982   4.869  -7.672
   28   HG13  VAL   4          3HG1      VAL   4   5.981   6.325  -7.881
   29   HG21  VAL   4          3HG2      VAL   4   2.839   5.707  -8.996
   30   HG22  VAL   4          1HG2      VAL   4   4.109   6.824  -9.549
   31   HG23  VAL   4          2HG2      VAL   4   2.571   7.477  -8.980
   32    H    CYS   5           H        CYS   5   4.027   4.354  -5.618
   33    HA   CYS   5           HA       CYS   5   2.183   2.316  -6.634
   34    HB2  CYS   5           1HB      CYS   5   3.945   0.785  -5.724
   35    HB3  CYS   5           2HB      CYS   5   4.653   2.095  -6.660
  Start of MODEL   11
    1    HA   CYS   1           HA       CYS   1   2.789   2.862  -0.008
    2    H1   CYS   1           1H       CYS   1   0.741   2.896  -2.087
    3    H2   CYS   1           2H       CYS   1   1.768   1.805  -2.315
    4    H3   CYS   1           3H       CYS   1   0.822   1.751  -0.900
    5    HB2  CYS   1           1HB      CYS   1   3.012   4.075  -2.844
    6    HB3  CYS   1           2HB      CYS   1   4.219   4.281  -1.606
    7    HA   PRO   2           HA       PRO   2   0.739   7.108   0.516
    8    HB2  PRO   2           1HB      PRO   2   3.458   8.340   0.773
    9    HB3  PRO   2           2HB      PRO   2   2.130   8.340   1.947
   10    HG2  PRO   2           1HG      PRO   2   4.392   6.804   2.333
   11    HG3  PRO   2           2HG      PRO   2   2.803   6.176   2.821
   12    HD2  PRO   2           2HD      PRO   2   4.382   5.640   0.236
   13    HD3  PRO   2           1HD      PRO   2   3.646   4.440   1.332
   14    H    PHE   3           H        PHE   3   3.669   7.135  -1.438
   15    HA   PHE   3           HA       PHE   3   2.977   9.553  -2.861
   16    HD1  PHE   3           HD2      PHE   3   5.023  11.029  -1.369
   17    HD2  PHE   3           HD1      PHE   3   6.090   6.865  -1.307
   18    HE1  PHE   3           HE2      PHE   3   5.638  11.204   1.017
   19    HE2  PHE   3           HE1      PHE   3   6.757   7.055   1.025
   20    HZ   PHE   3           HZ       PHE   3   6.475   9.221   2.225
   21    HB2  PHE   3           1HB      PHE   3   5.421   7.778  -3.359
   22    HB3  PHE   3           2HB      PHE   3   5.300   9.498  -3.600
   23    H    VAL   4           H        VAL   4   3.118   6.253  -4.182
   24    HA   VAL   4           HA       VAL   4   1.977   7.050  -6.721
   25    HB   VAL   4           HB       VAL   4   4.410   7.852  -7.011
   26   HG11  VAL   4          1HG1      VAL   4   5.595   5.678  -6.263
   27   HG12  VAL   4          2HG1      VAL   4   5.073   4.935  -7.782
   28   HG13  VAL   4          3HG1      VAL   4   6.157   6.346  -7.815
   29   HG21  VAL   4          3HG2      VAL   4   2.779   7.712  -8.910
   30   HG22  VAL   4          1HG2      VAL   4   3.297   6.050  -9.251
   31   HG23  VAL   4          2HG2      VAL   4   4.441   7.414  -9.462
   32    H    CYS   5           H        CYS   5   3.901   4.400  -5.304
   33    HA   CYS   5           HA       CYS   5   2.131   2.318  -6.614
   34    HB2  CYS   5           2HB      CYS   5   3.867   0.769  -5.645
   35    HB3  CYS   5           1HB      CYS   5   4.581   2.015  -6.664