*HEADER    VIRUS/VIRAL PROTEIN                     10-MAY-01   1IM7              
*TITLE     SOLUTION STRUCTURE OF SYNTHETIC CYCLIC PEPTIDE MIMICKING              
*TITLE    2 THE LOOP OF HIV-1 GP41 GLYCOPROTEIN ENVELOPE                         
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: GP41-PARENT PEPTIDE ACE-ILE-TRP-GLY-CYS-SER-GLY-           
*COMPND   3 LYS-LEU-ILE-CYS-THR-THR-ALA;                                         
*COMPND   4 CHAIN: A;                                                            
*COMPND   5 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 OTHER_DETAILS: THIS SEQUENCE OCCURS NATURALLY IN HUMAN               
*SOURCE   4 IMMUNODEFICIENCY VIRUS TYPE 1                                        
*KEYWDS    CYCLIC PEPTIDE                                                        
*EXPDTA    NMR, MINIMIZED AVERAGE STRUCTURE                                      
*AUTHOR    A.PHAN CHAN DU, D.LIMAL, V.SEMETEY, H.DALI, M.JOLIVET,                
*AUTHOR   2 C.DESGRANGES, M.T.CUNG, J.P.BRIAND, M.C.PETIT, S.MULLER              
*REVDAT   1   23-OCT-02 1IM7    0                                                


#upper limit constraints file using DYQNA-1.5
  2 ILE  HN      2 ILE  HB      3.80#3.33                
  2 ILE  HN      2 ILE  QG1     5.50#6.38                
  2 ILE  HN      2 ILE  QD1     5.50#6.06                
  2 ILE  HN      3 TRP  HN      5.50#4.17                
  2 ILE  HA      2 ILE  QD1     5.50#4.88                
  2 ILE  HA      3 TRP  HN      2.80#2.68                
  2 ILE  HA      4 GLY  HN      5.50#4.51                
  2 ILE  HB      3 TRP  HN      5.50#3.89                
  2 ILE  QD1     3 TRP  HN      5.50#5.75                
  2 ILE  QD1     4 GLY  HN      5.50#6.53                
  3 TRP  HN      3 TRP  QB      3.80#3.48                
  3 TRP  HN      3 TRP  HD1     5.50#5.28                
  3 TRP  HA      3 TRP  HD1     5.50#5.04                
  3 TRP  HA      3 TRP  HE3     5.50#4.88                
  3 TRP  HA      4 GLY  HN      2.80#2.74                
  3 TRP  HA      4 GLY  QA      5.50#5.29                
  3 TRP  QB      4 GLY  HN      5.50#3.86                
  3 TRP  HD1     4 GLY  HN      5.50#5.50                
  3 TRP  HE3     4 GLY  HN      5.50#5.50                
  4 GLY  HN      4 GLY  QA      2.80#2.71                
  4 GLY  HN      6 SER  HN      5.50#3.89                
  4 GLY  QA      5 CYSS HN      2.80#2.71                
  4 GLY  QA      5 CYSS HA      5.50#5.45                
  4 GLY  QA      6 SER  HN      5.50#5.48                
  5 CYSS HN      5 CYSS QB      3.80#3.64                
  5 CYSS HN      6 SER  HN      5.50#4.04                
  5 CYSS HA      6 SER  HN      2.80#2.80                
  5 CYSS HA      6 SER  QB      5.50#5.57                
  5 CYSS QB      6 SER  HN      5.50#4.20                
  6 SER  HN      6 SER  HA      3.80#2.83                
  6 SER  HN      6 SER  HG      5.50#5.50                
  6 SER  HN      7 GLY  HN      3.80#3.52                
  6 SER  HN      8 LYS  QZ      5.50#6.31                
  6 SER  HA      7 GLY  HN      2.80#2.62                
  6 SER  HA      8 LYS  HN      5.50#3.86                
  7 GLY  HN      8 LYS  HN      3.80#3.11                
  7 GLY  QA      8 LYS  HN      3.80#3.42                
  8 LYS  HN      8 LYS  QB      3.80#3.19                
  8 LYS  HN      8 LYS  QG      5.50#6.38                
  8 LYS  HN      8 LYS  QD      5.50#6.28                
  8 LYS  HN      9 LEU  HN      3.80#3.48                
  8 LYS  HA      8 LYS  QB      3.80#2.99                
  8 LYS  HA      8 LYS  QD      5.50#6.38                
  8 LYS  HA      8 LYS  QE      5.50#6.38                
  8 LYS  HA      9 LEU  HN      2.80#2.74                
  8 LYS  QB      8 LYS  QE      5.50#5.82                
  8 LYS  QB     10 ILE  HN      3.80#3.20                
  8 LYS  QB      9 LEU  HN      5.50#4.30                
  8 LYS  QG      9 LEU  HN      5.50#6.38                
 10 ILE  HN     10 ILE  QG1     5.50#4.88                
 10 ILE  HN     10 ILE  QD1     5.50#5.09                
 10 ILE  HN      9 LEU  HN      3.80#2.83                
 10 ILE  HN      9 LEU  HA      3.80#3.17                
 10 ILE  HN     11 CYSS HN      3.80#3.73                
 10 ILE  HA     10 ILE  QD1     5.50#6.12                
 10 ILE  HA     11 CYSS HN      2.80#2.52                
 10 ILE  HA     12 THR  HN      3.80#3.48                
 10 ILE  HB     11 CYSS HN      5.50#5.04                
 10 ILE  QG1    11 CYSS HN      5.50#5.50                
 10 ILE  QD1    11 CYSS HN      5.50#5.40                
 10 ILE  QD1    12 THR  HN      5.50#7.29                
  9 LEU  HN      9 LEU  QB      2.80#2.71                
  9 LEU  HN      9 LEU  QD1     5.50#6.19                
  9 LEU  HA      9 LEU  QB      2.80#2.71                
  9 LEU  HA      9 LEU  QD1     5.50#4.39                
 11 CYSS HN     11 CYSS QB      3.80#3.12                
 11 CYSS HN     12 THR  HN      3.80#3.21                
 11 CYSS HA     12 THR  HN      2.80#2.77                
 11 CYSS QB     12 THR  HN      4.80#3.80#3.67                
 12 THR  HN     12 THR  HA      3.80#2.87                
 12 THR  HN     12 THR  HB      3.80#3.27                
 12 THR  HN     12 THR  QG2     5.50#4.61                
 12 THR  HA     12 THR  HB      3.80#2.96                
 12 THR  HA     13 THR  HN      2.80#2.68                
 12 THR  HA     14 ALA  HN      5.50#5.04                
 13 THR  HN     13 THR  HB      3.80#3.17                
 13 THR  HN     13 THR  QG2     5.50#4.73                
 13 THR  HN     14 ALA  HN      3.80#3.58                
 13 THR  HB     14 ALA  HN      5.50#3.89                
 13 THR  QG2    14 ALA  HN      5.50#5.78                
  5 CYSS 
         CB     11 CYSS SG      3.10  10.00E+00              
         SG     11 CYSS CB      3.10  10.00E+00            
         SG     11 CYSS SG      2.10  10.00E+00    
         
#lower limit contraints using DYANA-1.5
  2 ILE  HN      2 ILE  HB      2.80#3.33                
  2 ILE  HN      2 ILE  QG1     3.80#6.38                
  2 ILE  HN      2 ILE  QD1     3.80#6.06                
  2 ILE  HN      3 TRP  HN      3.80#4.17                
  2 ILE  HA      2 ILE  QD1     3.80#4.88                
  2 ILE  HA      3 TRP  HN      1.80#2.68                
  2 ILE  HA      4 GLY  HN      3.80#4.51                
  2 ILE  HB      3 TRP  HN      3.80#3.89                
  2 ILE  QD1     3 TRP  HN      3.80#5.75                
  2 ILE  QD1     4 GLY  HN      3.80#6.53                
  3 TRP  HN      3 TRP  QB      2.80#3.48                
  3 TRP  HN      3 TRP  HD1     3.80#5.28                
  3 TRP  HA      3 TRP  HD1     3.80#5.04                
  3 TRP  HA      3 TRP  HE3     3.80#4.88                
  3 TRP  HA      4 GLY  HN      1.80#2.74                
  3 TRP  HA      4 GLY  QA      3.80#5.29                
  3 TRP  QB      4 GLY  HN      3.80#3.86                
  3 TRP  HD1     4 GLY  HN      3.80#5.50                
  3 TRP  HE3     4 GLY  HN      3.80#5.50                
  4 GLY  HN      4 GLY  QA      1.80#2.71                
  4 GLY  HN      6 SER  HN      3.80#3.89                
  4 GLY  QA      5 CYSS HN      1.80#2.71                
  4 GLY  QA      5 CYSS HA      3.80#5.45                
  4 GLY  QA      6 SER  HN      3.80#5.48                
  5 CYSS HN      5 CYSS QB      2.80#3.64                
  5 CYSS HN      6 SER  HN      3.80#4.04                
  5 CYSS HA      6 SER  HN      1.80#2.80                
  5 CYSS HA      6 SER  QB      3.80#5.57                
  5 CYSS QB      6 SER  HN      3.80#4.20                
  6 SER  HN      6 SER  HA      2.80#2.83                
  6 SER  HN      6 SER  HG      3.80#5.50                
  6 SER  HN      7 GLY  HN      2.80#3.52                
  6 SER  HN      8 LYS  QZ      3.80#6.31                
  6 SER  HA      7 GLY  HN      1.80#2.62                
  6 SER  HA      8 LYS  HN      3.80#3.86                
  7 GLY  HN      8 LYS  HN      2.80#3.11                
  7 GLY  QA      8 LYS  HN      2.80#3.42                
  8 LYS  HN      8 LYS  QB      2.80#3.19                
  8 LYS  HN      8 LYS  QG      3.80#6.38                
  8 LYS  HN      8 LYS  QD      3.80#6.28                
  8 LYS  HN      9 LEU  HN      2.80#3.48                
  8 LYS  HA      8 LYS  QB      2.80#2.99                
  8 LYS  HA      8 LYS  QD      3.80#6.38                
  8 LYS  HA      8 LYS  QE      3.80#6.38                
  8 LYS  HA      9 LEU  HN      1.80#2.74                
  8 LYS  QB      8 LYS  QE      3.80#5.82                
  8 LYS  QB     10 ILE  HN      2.80#3.20                
  8 LYS  QB      9 LEU  HN      3.80#4.30                
  8 LYS  QG      9 LEU  HN      3.80#6.38 
 10 ILE  HN     10 ILE  QG1     3.80#4.88                
 10 ILE  HN     10 ILE  QD1     3.80#5.09                
 10 ILE  HN      9 LEU  HN      2.80#2.83                
 10 ILE  HN      9 LEU  HA      2.80#3.17                
 10 ILE  HN     11 CYSS HN      2.80#3.73                
 10 ILE  HA     10 ILE  QD1     3.80#6.12                
 10 ILE  HA     11 CYSS HN      1.80#2.52                
 10 ILE  HA     12 THR  HN      2.80#3.48                
 10 ILE  HB     11 CYSS HN      3.80#5.04                
 10 ILE  QG1    11 CYSS HN      3.80#5.50                
 10 ILE  QD1    11 CYSS HN      3.80#5.40                
 10 ILE  QD1    12 THR  HN      3.80#7.29                
  9 LEU  HN      9 LEU  QB      1.80#2.71                
  9 LEU  HN      9 LEU  QD1     3.80#6.19                
  9 LEU  HA      9 LEU  QB      1.80#2.71                
  9 LEU  HA      9 LEU  QD1     3.80#4.39                
 11 CYSS HN     11 CYSS QB      2.80#3.12                
 11 CYSS HN     12 THR  HN      2.80#3.21                
 11 CYSS HA     12 THR  HN      1.80#2.77                
 11 CYSS QB     12 THR  HN      3.80#2.80#3.67                
 12 THR  HN     12 THR  HA      2.80#2.87                
 12 THR  HN     12 THR  HB      2.80#3.27                
 12 THR  HN     12 THR  QG2     3.80#4.61                
 12 THR  HA     12 THR  HB      2.80#2.96                
 12 THR  HA     13 THR  HN      1.80#2.68                
 12 THR  HA     14 ALA  HN      3.80#5.04                
 13 THR  HN     13 THR  HB      2.80#3.17                
 13 THR  HN     13 THR  QG2     3.80#4.73                
 13 THR  HN     14 ALA  HN      2.80#3.58                
 13 THR  HB     14 ALA  HN      3.80#3.89                
 13 THR  QG2    14 ALA  HN      3.80#5.78                
  5 CYSS 
         CB     11 CYSS SG      3.10  10.00E+00              
         SG     11 CYSS CB      3.10  10.00E+00            
         SG     11 CYSS SG      2.10  10.00E+00             




  Entry H atom name         Submitted Coord H atom name
    1   1H    ACE   1          1H1       ACE   1   0.000   0.000   0.000
    2   2H    ACE   1          2H1       ACE   1   0.890   0.000  -1.542
    3   3H    ACE   1          3H1       ACE   1   1.780   0.000   0.000
    4    H    ILE   2           HN       ILE   2   1.170   1.898   1.525
    5    HA   ILE   2           HA       ILE   2   0.622   4.285  -0.074
    6    HB   ILE   2           HB       ILE   2  -0.790   3.787   1.898
    7   1HG1  ILE   2          2HG1      ILE   2  -0.587   6.061   1.056
    8   2HG1  ILE   2          3HG1      ILE   2  -0.749   6.058   2.801
    9   1HG2  ILE   2          1HG2      ILE   2   1.451   2.982   3.157
   10   2HG2  ILE   2          2HG2      ILE   2   1.328   4.642   3.787
   11   3HG2  ILE   2          3HG2      ILE   2  -0.025   3.506   4.004
   12   1HD1  ILE   2          1HD1      ILE   2   1.598   6.817   1.111
   13   2HD1  ILE   2          2HD1      ILE   2   1.052   7.488   2.666
   14   3HD1  ILE   2          3HD1      ILE   2   1.966   5.961   2.628
   15    H    TRP   3           HN       TRP   3   2.526   4.888  -1.045
   16    HA   TRP   3           HA       TRP   3   5.034   4.544   0.202
   17   1HB   TRP   3          2HB       TRP   3   3.985   5.788  -2.276
   18   2HB   TRP   3          3HB       TRP   3   5.524   6.391  -1.695
   19    HD1  TRP   3           HD1      TRP   3   7.609   4.964  -2.403
   20    HE1  TRP   3           HE1      TRP   3   8.103   2.593  -3.452
   21    HE3  TRP   3           HE3      TRP   3   2.811   3.291  -2.197
   22    HZ2  TRP   3           HZ2      TRP   3   6.469   0.335  -4.064
   23    HZ3  TRP   3           HZ3      TRP   3   2.346   0.992  -3.042
   24    HH2  TRP   3           HH2      TRP   3   4.082  -0.470  -3.951
   25    H    GLY   4           HN       GLY   4   5.043   5.500   2.280
   26   1HA   GLY   4          1HA       GLY   4   5.384   8.389   2.226
   27   2HA   GLY   4          2HA       GLY   4   4.079   7.791   3.232
   28    H    CYS   5           HN       CYS   5   7.512   8.268   2.943
   29    HA   CYS   5           HA       CYS   5   8.062   6.518   5.192
   30   1HB   CYS   5          2HB       CYS   5   9.903   8.162   3.443
   31   2HB   CYS   5          3HB       CYS   5  10.429   7.152   4.776
   32    H    SER   6           HN       SER   6   7.006   7.643   6.921
   33    HA   SER   6           HA       SER   6   8.333  10.162   7.552
   34   1HB   SER   6          2HB       SER   6   5.793  10.234   6.962
   35   2HB   SER   6          3HB       SER   6   5.539   9.450   8.508
   36    HG   SER   6           HG       SER   6   5.917  12.076   8.027
   37    H    GLY   7           HN       GLY   7   9.965   9.094   8.809
   38   1HA   GLY   7          1HA       GLY   7  10.801   8.480  10.817
   39   2HA   GLY   7          2HA       GLY   7   9.192   8.567  11.507
   40    H    LYS   8           HN       LYS   8  11.033   6.528   9.110
   41    HA   LYS   8           HA       LYS   8  10.030   4.146  10.398
   42   1HB   LYS   8          2HB       LYS   8   9.100   5.022   7.658
   43   2HB   LYS   8          3HB       LYS   8   9.098   3.341   8.149
   44   1HG   LYS   8          2HG       LYS   8   7.604   3.811  10.026
   45   2HG   LYS   8          3HG       LYS   8   7.750   5.540   9.779
   46   1HD   LYS   8          2HD       LYS   8   6.710   5.253   7.485
   47   2HD   LYS   8          3HD       LYS   8   6.477   3.553   7.839
   48   1HE   LYS   8          2HE       LYS   8   5.040   4.124   9.783
   49   2HE   LYS   8          3HE       LYS   8   5.323   5.833   9.517
   50   1HZ   LYS   8          1HZ       LYS   8   4.356   5.400   7.200
   51   2HZ   LYS   8          2HZ       LYS   8   3.817   3.976   7.777
   52    H    LEU   9           HN       LEU   9  12.019   3.237  10.731
   53    HA   LEU   9           HA       LEU   9  14.147   3.299   8.956
   54   1HB   LEU   9          2HB       LEU   9  13.498   2.116  11.420
   55   2HB   LEU   9          3HB       LEU   9  13.957   0.790  10.371
   56    HG   LEU   9           HG       LEU   9  15.609   3.179  11.192
   57   1HD1  LEU   9          1HD1      LEU   9  16.136   1.687  12.784
   58   2HD1  LEU   9          2HD1      LEU   9  15.531   0.304  11.841
   59   3HD1  LEU   9          3HD1      LEU   9  17.154   0.961  11.517
   60   1HD2  LEU   9          1HD2      LEU   9  17.072   1.377   9.488
   61   2HD2  LEU   9          2HD2      LEU   9  15.649   2.013   8.628
   62   3HD2  LEU   9          3HD2      LEU   9  16.831   3.135   9.343
   63    H    ILE  10           HN       ILE  10  11.211   1.244   9.079
   64    HA   ILE  10           HA       ILE  10  12.250  -0.213   6.755
   65    HB   ILE  10           HB       ILE  10  11.848  -1.580   8.718
   66   1HG1  ILE  10          2HG1      ILE  10  11.391  -2.371   6.334
   67   2HG1  ILE  10          3HG1      ILE  10  10.719  -3.324   7.642
   68   1HG2  ILE  10          1HG2      ILE  10   9.159  -1.815   9.096
   69   2HG2  ILE  10          2HG2      ILE  10  10.251  -0.841  10.109
   70   3HG2  ILE  10          3HG2      ILE  10   9.322  -0.066   8.804
   71   1HD1  ILE  10          1HD1      ILE  10   8.844  -3.139   6.279
   72   2HD1  ILE  10          2HD1      ILE  10   8.612  -1.703   7.304
   73   3HD1  ILE  10          3HD1      ILE  10   9.311  -1.531   5.676
   74    H    CYS  11           HN       CYS  11  11.655   1.737   5.451
   75    HA   CYS  11           HA       CYS  11   8.811   1.545   4.786
   76   1HB   CYS  11          2HB       CYS  11   9.080   3.629   5.935
   77   2HB   CYS  11          3HB       CYS  11  10.494   4.045   4.986
   78    H    THR  12           HN       THR  12  10.742  -0.125   3.635
   79    HA   THR  12           HA       THR  12  10.772   1.033   0.926
   80    HB   THR  12           HB       THR  12  12.706  -1.101   1.921
   81    HG1  THR  12           HG1      THR  12  14.029   1.099   2.019
   82   1HG2  THR  12          1HG2      THR  12  12.447  -0.394  -0.589
   83   2HG2  THR  12          2HG2      THR  12  13.153   1.157  -0.078
   84   3HG2  THR  12          3HG2      THR  12  14.084  -0.349   0.108
   85    H    THR  13           HN       THR  13   9.074   0.226  -0.141
   86    HA   THR  13           HA       THR  13   8.625  -2.670   0.111
   87    HB   THR  13           HB       THR  13   6.266  -0.844  -0.250
   88    HG1  THR  13           HG1      THR  13   7.756   0.087   1.438
   89   1HG2  THR  13          1HG2      THR  13   6.706  -3.084   1.773
   90   2HG2  THR  13          2HG2      THR  13   5.162  -2.468   1.134
   91   3HG2  THR  13          3HG2      THR  13   6.234  -3.435   0.093
   92    H    ALA  14           HN       ALA  14   9.722  -3.126  -1.808
   93    HA   ALA  14           HA       ALA  14   8.365  -2.049  -4.185
   94   1HB   ALA  14          1HB       ALA  14  10.448  -1.521  -4.854
   95   2HB   ALA  14          2HB       ALA  14  11.172  -2.373  -3.469
   96   3HB   ALA  14          3HB       ALA  14  10.781  -3.267  -4.959