*HEADER    DE NOVO PROTEIN                         11-SEP-01   1JY9              
*TITLE     MINIMIZED AVERAGE STRUCTURE OF DP-TT2                                 
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: DP-TT2;                                                    
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 OTHER_DETAILS: THE PEPTIDE WAS SYNTHESIZED BY SOLID PHASE            
*SOURCE   4 PEPTIDE SYNTHESIS.                                                   
*KEYWDS    BETA-HAIRPIN                                                          
*EXPDTA    NMR, MINIMIZED AVERAGE STRUCTURE                                      
*AUTHOR    H.E.STANGER, F.A.SYUD, J.F.ESPINOSA, I.GIRIAT, T.MUIR,                
*AUTHOR   2 S.H.GELLMAN                                                          
*REVDAT   1   19-SEP-01 1JY9    0                                                
  2 THR  
    	 HA     19 THR  HA      4.00
  4 THR  
         QG2     6 TYR  QD      4.00
         QG2    15 LEU  QD1     4.00
         QG2    15 LEU  QD2     4.00
         HB     15 LEU  QD1     5.00
         HB     15 LEU  QD2     5.00 
  5 ARG
         HN     16 GLN  HN      3.00
	 O      16 GLN  N       3.00
	 O      16 GLN  HN      2.00
	 N      16 GLN  O       3.00
         HN     16 GLN  O       2.00
  6 TYR
         HA     15 LEU  HA      3.00#alpha-alpha
         HB3    13 LYS  QD      4.00
         HB2    13 LYS  QD      4.00
         QD     13 LYS  QB      4.00#tyr 2,6H to others
         QD     13 LYS  QD      3.00
         QD     13 LYS  QG      3.00
         QD     15 LEU  HA      3.00
         QD     15 LEU  HB2     4.00
         QD     15 LEU  QD1     5.00
	 QD     15 LEU  HG      6.00         
         QD     14 ILE  QG1     5.00
	 QE     15 LEU  QD1     3.00#tyr 3,5H 
         QE     15 LEU  QD2     3.00
  	 QE     15 LEU  HB2     5.00
  	 QE     15 LEU  HA      5.00
         QE     15 LEU  HB3     3.00
         QE     13 LYS  QG      4.00
         QE     13 LYS  QB      5.00 
  7 VAL  
         HN     14 ILE  HN      4.00#amide-amide
         N      14 ILE  O       3.00
         HN     14 ILE  O       2.00
         O      14 ILE  N       3.00
         O      14 ILE  HN      2.00        
  8 GLU  
         HA     13 LYS  HA      3.00#alpha-alpha
  9 VAL
         HN     13 LYS  HN      3.00
         QQG    10 DPRO HA      3.00
         QQG    10 DPRO HB2     5.00
         HA     10 DPRO QD      3.00#seq
         QQG    10 DPRO QD      3.00#seq 
         N      12 LYS  O       3.00
         HN     12 LYS  O       2.00
         O      12 LYS  N       3.00
         O      12 LYS  HN      2.00
 11 GLY 
         HN     12 LYS  HN      3.00 

  


  Entry H atom name         Submitted Coord H atom name
    1    H    THR   1           HN       THR   1   1.884   0.000   0.829
    2    HA   THR   1           HA       THR   1   1.490   0.531  -1.997
    3    HB   THR   1           HB       THR   1   3.209   1.754  -0.650
    4    HG1  THR   1           HG1      THR   1   4.263  -0.273  -2.495
    5   1HG2  THR   1          1HG2      THR   1   4.675   0.664   0.723
    6   2HG2  THR   1          2HG2      THR   1   3.777  -0.840   0.407
    7   3HG2  THR   1          3HG2      THR   1   5.172  -0.406  -0.610
    8    H    THR   2           HN       THR   2   0.263  -1.581  -2.214
    9    HA   THR   2           HA       THR   2   1.914  -3.419  -3.530
   10    HB   THR   2           HB       THR   2   2.676  -4.073  -1.285
   11    HG1  THR   2           HG1      THR   2   1.911  -5.678  -3.007
   12   1HG2  THR   2          1HG2      THR   2   0.752  -3.265   0.082
   13   2HG2  THR   2          2HG2      THR   2  -0.308  -4.463  -0.699
   14   3HG2  THR   2          3HG2      THR   2   1.021  -5.003   0.355
   15    H    THR   3           HN       THR   3  -1.143  -2.892  -1.702
   16    HA   THR   3           HA       THR   3  -2.543  -4.580  -3.618
   17    HB   THR   3           HB       THR   3  -4.452  -4.141  -2.019
   18    HG1  THR   3           HG1      THR   3  -3.996  -2.152  -1.084
   19   1HG2  THR   3          1HG2      THR   3  -1.928  -5.452  -1.338
   20   2HG2  THR   3          2HG2      THR   3  -2.640  -4.704   0.112
   21   3HG2  THR   3          3HG2      THR   3  -3.578  -5.888  -0.831
   22    H    THR   4           HN       THR   4  -5.011  -3.335  -3.790
   23    HA   THR   4           HA       THR   4  -4.360  -1.279  -5.714
   24    HB   THR   4           HB       THR   4  -6.890  -2.770  -4.865
   25    HG1  THR   4           HG1      THR   4  -5.299  -2.529  -7.319
   26   1HG2  THR   4          1HG2      THR   4  -7.365  -0.383  -5.734
   27   2HG2  THR   4          2HG2      THR   4  -6.569  -0.881  -7.246
   28   3HG2  THR   4          3HG2      THR   4  -8.052  -1.704  -6.709
   29    H    ARG   5           HN       ARG   5  -3.875   0.703  -4.975
   30    HA   ARG   5           HA       ARG   5  -5.699   1.733  -2.952
   31   1HB   ARG   5          2HB       ARG   5  -3.814   3.159  -2.137
   32   2HB   ARG   5          3HB       ARG   5  -3.428   1.454  -2.014
   33   1HG   ARG   5          2HG       ARG   5  -1.978   1.516  -3.916
   34   2HG   ARG   5          3HG       ARG   5  -2.644   3.033  -4.489
   35   1HD   ARG   5          2HD       ARG   5  -1.742   3.791  -1.993
   36   2HD   ARG   5          3HD       ARG   5  -0.577   2.544  -2.389
   37    HE   ARG   5           HE       ARG   5  -1.072   4.477  -4.556
   38   1HH1  ARG   5          HH1       ARG   5   2.083   5.906  -4.294
   39   1HH2  ARG   5          2HH2      ARG   5   0.930   3.673  -1.745
   40   2HH2  ARG   5          1HH2      ARG   5   2.255   4.670  -2.248
   41    H    TYR   6           HN       TYR   6  -5.497   4.356  -2.993
   42    HA   TYR   6           HA       TYR   6  -5.400   5.198  -5.806
   43   1HB   TYR   6          2HB       TYR   6  -7.546   5.233  -3.688
   44   2HB   TYR   6          3HB       TYR   6  -7.367   6.746  -4.553
   45    HD1  TYR   6           HD1      TYR   6  -9.048   3.677  -4.529
   46    HD2  TYR   6           HD2      TYR   6  -7.226   6.453  -7.228
   47    HE1  TYR   6           HE1      TYR   6 -10.460   2.762  -6.435
   48    HE2  TYR   6           HE2      TYR   6  -8.644   5.528  -9.124
   49    HH   TYR   6           HH       TYR   6 -11.199   3.216  -8.502
   50    H    VAL   7           HN       VAL   7  -3.355   6.203  -5.522
   51    HA   VAL   7           HA       VAL   7  -3.003   8.040  -3.343
   52    HB   VAL   7           HB       VAL   7  -1.288   6.504  -4.550
   53   1HG1  VAL   7          1HG1      VAL   7  -1.977   8.021  -6.739
   54   2HG1  VAL   7          2HG1      VAL   7  -0.474   8.805  -6.196
   55   3HG1  VAL   7          3HG1      VAL   7  -0.484   7.066  -6.575
   56   1HG2  VAL   7          1HG2      VAL   7  -0.917   9.289  -3.504
   57   2HG2  VAL   7          2HG2      VAL   7  -0.392   7.731  -2.821
   58   3HG2  VAL   7          3HG2      VAL   7   0.483   8.439  -4.200
   59    H    GLU   8           HN       GLU   8  -2.615  10.353  -3.604
   60    HA   GLU   8           HA       GLU   8  -4.461  11.434  -5.483
   61   1HB   GLU   8          2HB       GLU   8  -4.022  13.568  -4.346
   62   2HB   GLU   8          3HB       GLU   8  -4.294  12.302  -3.165
   63   1HG   GLU   8          2HG       GLU   8  -1.611  12.056  -3.354
   64   2HG   GLU   8          3HG       GLU   8  -1.734  13.726  -3.871
   65    HE2  GLU   8           HE2      GLU   8  -2.297  15.134  -1.152
   66    H    VAL   9           HN       VAL   9  -3.941  11.951  -7.560
   67    HA   VAL   9           HA       VAL   9  -1.314  13.113  -8.045
   68    HB   VAL   9           HB       VAL   9  -0.627  11.581  -9.581
   69   1HG1  VAL   9          1HG1      VAL   9  -2.334   9.943  -7.679
   70   2HG1  VAL   9          2HG1      VAL   9  -1.066   9.276  -8.734
   71   3HG1  VAL   9          3HG1      VAL   9  -0.638  10.434  -7.453
   72   1HG2  VAL   9          1HG2      VAL   9  -3.532  10.797  -9.964
   73   2HG2  VAL   9          2HG2      VAL   9  -2.475  11.664 -11.104
   74   3HG2  VAL   9          3HG2      VAL   9  -2.167   9.951 -10.732
   75    HA   DPR  10           HA       PRO  10  -3.318  14.574 -11.943
   76   1HB   DPR  10          2HB       PRO  10  -1.832  16.149 -12.786
   77   2HB   DPR  10          3HB       PRO  10  -1.764  16.944 -11.225
   78   1HG   DPR  10          2HG       PRO  10  -0.004  14.829 -12.307
   79   2HG   DPR  10          3HG       PRO  10   0.285  15.917 -10.965
   80   1HD   DPR  10          2HD       PRO  10  -0.450  13.149 -10.801
   81   2HD   DPR  10          3HD       PRO  10  -0.273  14.267  -9.463
   82    H    GLY  11           HN       GLY  11  -2.873  15.928  -8.762
   83   1HA   GLY  11          1HA       GLY  11  -4.273  17.097  -7.452
   84   2HA   GLY  11          2HA       GLY  11  -4.786  17.946  -8.897
   85    H    LYS  12           HN       LYS  12  -5.095  14.424  -8.118
   86    HA   LYS  12           HA       LYS  12  -7.874  14.676  -7.520
   87   1HB   LYS  12          2HB       LYS  12  -7.004  13.989 -10.282
   88   2HB   LYS  12          3HB       LYS  12  -8.269  12.993  -9.592
   89   1HG   LYS  12          2HG       LYS  12  -9.214  15.437  -8.853
   90   2HG   LYS  12          3HG       LYS  12  -8.310  15.917 -10.276
   91   1HD   LYS  12          2HD       LYS  12  -9.803  13.499 -10.881
   92   2HD   LYS  12          3HD       LYS  12 -10.891  14.674 -10.170
   93   1HE   LYS  12          2HE       LYS  12 -10.458  16.296 -11.866
   94   2HE   LYS  12          3HE       LYS  12  -8.964  15.523 -12.358
   95   1HZ   LYS  12          1HZ       LYS  12 -11.687  14.840 -13.103
   96   2HZ   LYS  12          2HZ       LYS  12 -10.313  14.662 -13.959
   97    H    LYS  13           HN       LYS  13  -6.434  11.907  -9.252
   98    HA   LYS  13           HA       LYS  13  -5.278  10.611  -7.107
   99   1HB   LYS  13          2HB       LYS  13  -7.072   8.948  -6.554
  100   2HB   LYS  13          3HB       LYS  13  -7.350  10.566  -5.944
  101   1HG   LYS  13          2HG       LYS  13  -9.121  10.973  -7.400
  102   2HG   LYS  13          3HG       LYS  13  -8.460   9.959  -8.667
  103   1HD   LYS  13          2HD       LYS  13  -9.512   8.074  -7.891
  104   2HD   LYS  13          3HD       LYS  13  -9.170   8.450  -6.214
  105   1HE   LYS  13          2HE       LYS  13 -11.256   9.296  -5.911
  106   2HE   LYS  13          3HE       LYS  13 -11.059  10.401  -7.256
  107   1HZ   LYS  13          1HZ       LYS  13 -11.926   7.567  -7.468
  108   2HZ   LYS  13          2HZ       LYS  13 -12.862   8.876  -7.718
  109    H    ILE  14           HN       ILE  14  -5.555   7.983  -7.623
  110    HA   ILE  14           HA       ILE  14  -6.012   7.271 -10.270
  111    HB   ILE  14           HB       ILE  14  -3.917   8.872 -10.340
  112   1HG1  ILE  14          2HG1      ILE  14  -3.346   6.546 -12.015
  113   2HG1  ILE  14          3HG1      ILE  14  -5.049   6.961 -12.020
  114   1HG2  ILE  14          1HG2      ILE  14  -2.465   6.260 -10.022
  115   2HG2  ILE  14          2HG2      ILE  14  -1.834   7.924  -9.987
  116   3HG2  ILE  14          3HG2      ILE  14  -2.779   7.301  -8.613
  117   1HD1  ILE  14          1HD1      ILE  14  -3.525   8.150 -13.751
  118   2HD1  ILE  14          2HD1      ILE  14  -4.640   9.172 -12.813
  119   3HD1  ILE  14          3HD1      ILE  14  -2.917   9.099 -12.373
  120    H    LEU  15           HN       LEU  15  -5.690   5.002 -10.581
  121    HA   LEU  15           HA       LEU  15  -5.341   3.621  -8.050
  122   1HB   LEU  15          2HB       LEU  15  -7.311   3.300  -9.612
  123   2HB   LEU  15          3HB       LEU  15  -6.209   2.487 -10.705
  124    HG   LEU  15           HG       LEU  15  -5.679   0.878  -8.818
  125   1HD1  LEU  15          1HD1      LEU  15  -6.358   1.472  -6.780
  126   2HD1  LEU  15          2HD1      LEU  15  -7.502   2.676  -7.419
  127   3HD1  LEU  15          3HD1      LEU  15  -7.986   0.968  -7.293
  128   1HD2  LEU  15          1HD2      LEU  15  -8.590   0.620  -9.382
  129   2HD2  LEU  15          2HD2      LEU  15  -7.486   0.717 -10.775
  130   3HD2  LEU  15          3HD2      LEU  15  -7.271  -0.562  -9.557
  131    H    GLN  16           HN       GLN  16  -3.814   1.939  -7.717
  132    HA   GLN  16           HA       GLN  16  -1.763   1.815  -9.782
  133   1HB   GLN  16          2HB       GLN  16  -1.522   2.750  -7.012
  134   2HB   GLN  16          3HB       GLN  16  -0.433   1.413  -7.326
  135   1HG   GLN  16          2HG       GLN  16  -0.610   3.635  -9.369
  136   2HG   GLN  16          3HG       GLN  16   0.276   3.933  -7.886
  137   1HE2  GLN  16          1HE2      GLN  16   0.112   2.159 -10.857
  138   2HE2  GLN  16          2HE2      GLN  16   1.697   1.460 -10.832
  139    H    THR  17           HN       THR  17  -0.462  -0.215  -9.738
  140    HA   THR  17           HA       THR  17  -1.437  -2.361  -8.078
  141    HB   THR  17           HB       THR  17  -3.109  -2.151 -10.003
  142    HG1  THR  17           HG1      THR  17  -1.250  -4.424  -9.890
  143   1HG2  THR  17          1HG2      THR  17  -1.740  -3.546 -12.009
  144   2HG2  THR  17          2HG2      THR  17  -2.198  -1.827 -12.088
  145   3HG2  THR  17          3HG2      THR  17  -0.573  -2.291 -11.530
  146    H    THR  18           HN       THR  18   1.057  -0.966  -8.273
  147    HA   THR  18           HA       THR  18   2.758  -2.795  -9.779
  148    HB   THR  18           HB       THR  18   3.260  -0.194  -8.241
  149    HG1  THR  18           HG1      THR  18   3.070  -1.106 -11.022
  150   1HG2  THR  18          1HG2      THR  18   5.323  -1.659  -8.367
  151   2HG2  THR  18          2HG2      THR  18   5.098  -1.756 -10.130
  152   3HG2  THR  18          3HG2      THR  18   5.461  -0.191  -9.364
  153    H    THR  19           HN       THR  19   4.625  -3.830  -8.778
  154    HA   THR  19           HA       THR  19   4.386  -4.199  -5.892
  155    HB   THR  19           HB       THR  19   4.418  -6.693  -6.236
  156    HG1  THR  19           HG1      THR  19   5.352  -6.274  -8.494
  157   1HG2  THR  19          1HG2      THR  19   2.179  -5.107  -6.418
  158   2HG2  THR  19          2HG2      THR  19   2.149  -5.888  -8.017
  159   3HG2  THR  19          3HG2      THR  19   2.128  -6.882  -6.541
  160    H    THR  20           HN       THR  20   6.296  -5.548  -5.058
  161    HA   THR  20           HA       THR  20   8.655  -5.040  -6.738
  162    HB   THR  20           HB       THR  20   9.785  -4.266  -4.594
  163    HG1  THR  20           HG1      THR  20   8.066  -5.390  -3.284
  164   1HG2  THR  20          1HG2      THR  20   8.987  -2.060  -4.712
  165   2HG2  THR  20          2HG2      THR  20   8.366  -2.690  -6.257
  166   3HG2  THR  20          3HG2      THR  20   7.289  -2.579  -4.845