*HEADER   COMPLEX (DEOXYRIBONUCLEIC ACID/DRUG)    10-AUG-96   1DSC    
*TITLE    NMR STUDY OF DNA (5'-D(*GP*AP*AP*GP*CP*TP*TP*C)-3')         
*TITLE   2 SELF-COMPLEMENTARY DUPLEX COMPLEXED WITH ACTINOMYCIN D,    
*TITLE   3 MINIMIZED AVERAGE STRUCTURE                                
*COMPND   MOL_ID: 1;                                                  
*COMPND  2 MOLECULE: DNA (5'-D(*GP*AP*AP*GP*CP*TP*TP*C)-3')           
*COMPND  3 SELF-COMPLEMENTARY DUPLEX;                                 
*COMPND  4 CHAIN: A, B;                                               
*COMPND  5 ENGINEERED: YES;                                           
*COMPND  6 MOL_ID: 2;                                                 
*COMPND  7 MOLECULE: ACTINOMYCIN D;                                   
*COMPND  8 CHAIN: C;                                                  
*COMPND  9 OTHER_DETAILS: ACTINOMYCIN D IS AN INTERCALATOR            
*SOURCE   MOL_ID: 1;                                                  
*SOURCE  2 SYNTHETIC: YES;                                            
*SOURCE  3 MOL_ID: 2;                                                 
*SOURCE  4 ORGANISM_SCIENTIFIC: STREPTOMYCES SP.                      
*KEYWDS   COMPLEX (DEOXYRIBONUCLEIC ACID/DRUG), DNA                   
*EXPDTA   NMR, MINIMIZED AVERAGE STRUCTURE                            
*AUTHOR   C.LIAN,H.ROBINSON,A.H.-J.WANG                               
*REVDAT  1   07-DEC-96 1DSC    0                                      

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 (resid 27 and name HB) (resid 27 and (name H1A or name H1B or name H1C)) 2.80 0.50 0.90
assign
 (resid 27 and name HB) (resid 27 and (name H2A or name H2B or name H2C)) 2.80 0.50 0.90
assign
 (resid 27 and (name H1A or name H1B or name H1C))
 (resid 27 and (name H2A or name H2B or name H2C)) 3.44 0.50 0.90

  Entry H atom name         Submitted Coord H atom name
    1   1H5*    G   1          1H5*        G   1  15.824  11.842  11.394
    2   2H5*    G   1          2H5*        G   1  15.956  10.255  12.198
    3    H4*    G   1           H4*        G   1  13.512  11.264  12.357
    4    H3*    G   1           H3*        G   1  14.009   8.628  11.917
    5   1H2*    G   1          1H2*        G   1  14.496   8.961   9.599
    6   2H2*    G   1          2H2*        G   1  12.858   8.244   9.516
    7    H1*    G   1           H1*        G   1  11.812  10.456   9.435
    8    H8     G   1           H8         G   1  15.442  10.371   7.910
    9    H1     G   1           H1         G   1  10.744  12.198   3.944
   10   1H2     G   1          1H2         G   1   8.703  12.121   6.756
   11   2H2     G   1          2H2         G   1   8.872  12.354   5.014
   12    H5T    G   1           H5T        G   1  16.481  10.925   9.727
   13   1H5*    A   2          1H5*        A   2   9.397   9.638  11.191
   14   2H5*    A   2          2H5*        A   2   8.444   8.190  11.227
   15    H4*    A   2           H4*        A   2   7.890   9.928   9.410
   16    H3*    A   2           H3*        A   2   7.461   7.155   9.128
   17   1H2*    A   2          1H2*        A   2   9.317   6.991   7.672
   18   2H2*    A   2          2H2*        A   2   7.994   7.383   6.479
   19    H1*    A   2           H1*        A   2   8.624   9.694   6.526
   20    H8     A   2           H8         A   2  11.599   7.565   7.372
   21   1H6     A   2          1H6         A   2  13.796   8.088   2.850
   22   2H6     A   2          2H6         A   2  13.086   8.748   1.376
   23    H2     A   2           H2         A   2   8.967  10.103   2.303
   24   1H5*    A   3          1H5*        A   3   6.005   9.512   5.187
   25   2H5*    A   3          2H5*        A   3   4.393   8.789   5.241
   26    H4*    A   3           H4*        A   3   5.207   8.229   2.996
   27    H3*    A   3           H3*        A   3   5.151   6.166   4.995
   28   1H2*    A   3          1H2*        A   3   7.171   5.335   4.380
   29   2H2*    A   3          2H2*        A   3   6.504   4.707   2.850
   30    H1*    A   3           H1*        A   3   6.892   6.672   1.658
   31    H8     A   3           H8         A   3   9.421   5.911   4.473
   32   1H6     A   3          1H6         A   3  13.378   5.881   1.571
   33   2H6     A   3          2H6         A   3  13.604   6.298  -0.118
   34    H2     A   3           H2         A   3   9.612   7.261  -1.804
   35   1H5*    G   4          1H5*        G   4   2.930   3.634   1.077
   36   2H5*    G   4          2H5*        G   4   3.850   4.091   2.475
   37    H4*    G   4           H4*        G   4   4.559   2.815  -0.119
   38    H3*    G   4           H3*        G   4   4.435   1.428   2.566
   39   1H2*    G   4          1H2*        G   4   6.718   1.647   2.671
   40   2H2*    G   4          2H2*        G   4   6.657   0.188   1.756
   41    H1*    G   4           H1*        G   4   6.838   1.536  -0.366
   42    H8     G   4           H8         G   4   8.719   2.449   2.850
   43    H1     G   4           H1         G   4  11.987   3.713  -2.510
   44   1H2     G   4          1H2         G   4   8.898   3.137  -4.076
   45   2H2     G   4          2H2         G   4  10.575   3.650  -4.245
   46   1H5*    C   5          1H5*        C   5   1.928  -2.793   0.889
   47   2H5*    C   5          2H5*        C   5   3.670  -2.375   1.137
   48    H4*    C   5           H4*        C   5   2.759  -2.935  -1.547
   49    H3*    C   5           H3*        C   5   2.393  -4.818   0.305
   50   1H2*    C   5          1H2*        C   5   4.780  -5.993   0.077
   51   2H2*    C   5          2H2*        C   5   4.522  -4.670   1.274
   52    H1*    C   5           H1*        C   5   5.625  -4.438  -1.545
   53   1H4     C   5          1H4         C   5  10.760  -3.782   2.557
   54   2H4     C   5          2H4         C   5  11.360  -3.850   0.908
   55    H5     C   5           H5         C   5   8.174  -3.402   2.944
   56    H6     C   5           H6         C   5   6.079  -3.463   1.877
   57   1H5*    T   6          1H5*        T   6   2.233  -5.444  -4.740
   58   2H5*    T   6          2H5*        T   6   1.780  -7.030  -5.250
   59    H4*    T   6           H4*        T   6   4.158  -6.731  -5.558
   60    H3*    T   6           H3*        T   6   3.235  -8.570  -3.437
   61   1H2*    T   6          1H2*        T   6   5.189  -8.775  -2.636
   62   2H2*    T   6          2H2*        T   6   6.015  -9.241  -4.148
   63    H1*    T   6           H1*        T   6   6.450  -7.057  -4.761
   64    H3     T   6           H3         T   6  10.224  -6.651  -2.270
   65   1H5M    T   6          1H5         T   6   6.652  -8.203   1.224
   66   2H5M    T   6          2H5         T   6   8.037  -7.201   1.694
   67   3H5M    T   6          3H5         T   6   6.496  -6.430   1.343
   68    H6     T   6           H6         T   6   5.625  -7.360  -1.277
   69   1H5*    T   7          1H5*        T   7   5.714  -8.737  -7.063
   70   2H5*    T   7          2H5*        T   7   5.385 -10.246  -7.953
   71    H4*    T   7           H4*        T   7   7.572  -9.405  -8.705
   72    H3*    T   7           H3*        T   7   7.126 -11.945  -7.778
   73   1H2*    T   7          1H2*        T   7   8.508 -11.770  -6.015
   74   2H2*    T   7          2H2*        T   7   9.819 -12.053  -7.193
   75    H1*    T   7           H1*        T   7  10.302  -9.697  -7.350
   76    H3     T   7           H3         T   7  12.640  -9.581  -3.357
   77   1H5M    T   7          1H5         T   7   7.960 -11.239  -1.966
   78   2H5M    T   7          2H5         T   7   7.523  -9.521  -2.016
   79   3H5M    T   7          3H5         T   7   8.771 -10.089  -0.883
   80    H6     T   7           H6         T   7   8.074 -10.171  -4.595
   81   1H5*    C   8          1H5*        C   8  11.238 -11.463 -10.178
   82   2H5*    C   8          2H5*        C   8  11.240 -12.983 -11.082
   83    H4*    C   8           H4*        C   8  13.433 -12.528 -10.167
   84    H3*    C   8           H3*        C   8  11.800 -14.762  -8.973
   85   1H2*    C   8          1H2*        C   8  13.580 -15.191  -7.342
   86   2H2*    C   8          2H2*        C   8  14.892 -14.684  -8.424
   87    H1*    C   8           H1*        C   8  14.770 -12.503  -7.520
   88   1H4     C   8          1H4         C   8  11.308 -12.656  -1.883
   89   2H4     C   8          2H4         C   8  13.011 -12.432  -1.503
   90    H5     C   8           H5         C   8  10.640 -13.404  -4.216
   91    H6     C   8           H6         C   8  11.550 -13.862  -6.481
   92    H3T    C   8           H3T        C   8  12.534 -15.009 -11.083
   93   1H5*    G   9          1H5*        G   9  21.876 -13.692   3.718
   94   2H5*    G   9          2H5*        G   9  22.797 -12.258   4.229
   95    H4*    G   9           H4*        G   9  23.363 -13.007   1.732
   96    H3*    G   9           H3*        G   9  23.201 -10.371   2.491
   97   1H2*    G   9          1H2*        G   9  20.692 -10.468   2.442
   98   2H2*    G   9          2H2*        G   9  21.015  -9.576   0.914
   99    H1*    G   9           H1*        G   9  20.958 -11.642  -0.393
  100    H8     G   9           H8         G   9  18.714 -11.749   2.856
  101    H1     G   9           H1         G   9  15.673 -12.536  -2.730
  102   1H2     G   9          1H2         G   9  18.843 -12.604  -4.150
  103   2H2     G   9          2H2         G   9  17.090 -12.628  -4.360
  104    H5T    G   9           H5T        G   9  20.219 -12.633   4.148
  105   1H5*    A  10          1H5*        A  10  23.268 -10.800  -2.287
  106   2H5*    A  10          2H5*        A  10  23.661  -9.277  -3.014
  107    H4*    A  10           H4*        A  10  21.830 -10.700  -4.139
  108    H3*    A  10           H3*        A  10  21.934  -7.883  -4.243
  109   1H2*    A  10          1H2*        A  10  20.144  -7.732  -2.698
  110   2H2*    A  10          2H2*        A  10  19.231  -7.805  -4.258
  111    H1*    A  10           H1*        A  10  18.883 -10.164  -3.960
  112    H8     A  10           H8         A  10  19.303  -8.499  -0.612
  113   1H6     A  10          1H6         A  10  14.391  -8.663   0.555
  114   2H6     A  10          2H6         A  10  13.043  -9.054  -0.511
  115    H2     A  10           H2         A  10  14.673 -10.051  -4.515
  116   1H5*    A  11          1H5*        A  11  17.965  -9.670  -7.113
  117   2H5*    A  11          2H5*        A  11  18.705  -8.786  -8.450
  118    H4*    A  11           H4*        A  11  16.272  -8.058  -8.380
  119    H3*    A  11           H3*        A  11  18.352  -6.223  -8.106
  120   1H2*    A  11          1H2*        A  11  17.848  -6.038  -5.827
  121   2H2*    A  11          2H2*        A  11  16.879  -4.651  -6.373
  122    H1*    A  11           H1*        A  11  14.934  -6.123  -6.534
  123    H8     A  11           H8         A  11  17.336  -6.085  -3.636
  124   1H6     A  11          1H6         A  11  13.907  -6.225  -0.045
  125   2H6     A  11          2H6         A  11  12.159  -6.410  -0.176
  126    H2     A  11           H2         A  11  11.066  -7.063  -4.398
  127   1H5*    G  12          1H5*        G  12  16.195  -3.294  -9.434
  128   2H5*    G  12          2H5*        G  12  15.054  -3.858  -8.140
  129    H4*    G  12           H4*        G  12  13.806  -1.976  -9.749
  130    H3*    G  12           H3*        G  12  16.225  -1.383  -7.962
  131   1H2*    G  12          1H2*        G  12  15.229  -0.143  -6.559
  132   2H2*    G  12          2H2*        G  12  14.039   0.563  -7.685
  133    H1*    G  12           H1*        G  12  12.532  -1.034  -7.253
  134    H8     G  12           H8         G  12  15.723  -1.935  -5.137
  135    H1     G  12           H1         G  12  10.391  -3.397  -1.950
  136   1H2     G  12          1H2         G  12   8.743  -2.451  -4.851
  137   2H2     G  12          2H2         G  12   8.657  -3.282  -3.289
  138   1H5*    C  13          1H5*        C  13  14.550   1.561 -10.096
  139   2H5*    C  13          2H5*        C  13  15.377   3.006 -10.768
  140    H4*    C  13           H4*        C  13  13.171   3.540  -9.708
  141    H3*    C  13           H3*        C  13  15.696   4.622  -8.989
  142   1H2*    C  13          1H2*        C  13  14.864   5.614  -7.169
  143   2H2*    C  13          2H2*        C  13  13.211   5.919  -7.861
  144    H1*    C  13           H1*        C  13  12.456   4.025  -6.971
  145   1H4     C  13          1H4         C  13  16.426   3.716  -1.665
  146   2H4     C  13          2H4         C  13  14.737   3.858  -1.188
  147    H5     C  13           H5         C  13  16.990   3.564  -4.207
  148    H6     C  13           H6         C  13  15.912   3.645  -6.452
  149   1H5*    T  14          1H5*        T  14  11.994   6.631  -9.990
  150   2H5*    T  14          2H5*        T  14  11.996   8.253 -10.617
  151    H4*    T  14           H4*        T  14  10.113   7.959  -8.826
  152    H3*    T  14           H3*        T  14  12.361   9.705  -8.459
  153   1H2*    T  14          1H2*        T  14  12.384   9.705  -6.303
  154   2H2*    T  14          2H2*        T  14  10.620   9.890  -6.049
  155    H1*    T  14           H1*        T  14  10.231   7.695  -5.930
  156    H3     T  14           H3         T  14  12.332   6.934  -2.050
  157   1H5M    T  14          1H5         T  14  16.176   8.228  -5.453
  158   2H5M    T  14          2H5         T  14  16.024   6.496  -5.765
  159   3H5M    T  14          3H5         T  14  16.537   7.048  -4.159
  160    H6     T  14           H6         T  14  13.695   7.853  -6.513
  161   1H5*    T  15          1H5*        T  15   8.187  10.059  -7.034
  162   2H5*    T  15          2H5*        T  15   7.560  11.700  -7.340
  163    H4*    T  15           H4*        T  15   6.301  10.719  -5.465
  164    H3*    T  15           H3*        T  15   7.567  13.164  -5.409
  165   1H2*    T  15          1H2*        T  15   8.954  12.618  -3.742
  166   2H2*    T  15          2H2*        T  15   7.555  12.909  -2.657
  167    H1*    T  15           H1*        T  15   7.054  10.545  -2.535
  168    H3     T  15           H3         T  15  10.442   9.673   0.519
  169   1H5M    T  15          1H5         T  15  12.950  11.630  -3.541
  170   2H5M    T  15          2H5         T  15  12.816   9.985  -4.196
  171   3H5M    T  15          3H5         T  15  13.713  10.271  -2.688
  172    H6     T  15           H6         T  15  10.260  10.903  -4.074
  173   1H5*    C  16          1H5*        C  16   4.301  12.557  -1.938
  174   2H5*    C  16          2H5*        C  16   3.582  14.172  -1.915
  175    H4*    C  16           H4*        C  16   3.963  13.378   0.342
  176    H3*    C  16           H3*        C  16   5.700  15.595  -0.724
  177   1H2*    C  16          1H2*        C  16   6.952  15.621   1.382
  178   2H2*    C  16          2H2*        C  16   5.572  15.121   2.378
  179    H1*    C  16           H1*        C  16   6.252  12.855   2.151
  180   1H4     C  16          1H4         C  16  12.476  12.662  -0.085
  181   2H4     C  16          2H4         C  16  12.464  12.211   1.614
  182    H5     C  16           H5         C  16  10.435  13.764  -1.093
  183    H6     C  16           H6         C  16   8.082  14.410  -0.598
  184    H3T    C  16           H3T        C  16   3.520  16.032  -0.393
  185   1HN2  PXZ  17          1H2       FLD  17   6.403  -1.411   1.071
  186   2HN2  PXZ  17          2H2       FLD  17   6.025  -1.291  -0.626
  187    H7   PXZ  17           H7       FLD  17  14.890   1.379  -4.531
  188    H8   PXZ  17           H8       FLD  17  13.058   1.681  -6.019
  189   1H15  PXZ  17           H4A      FLD  17  11.142  -1.146   2.549
  190   2H15  PXZ  17           H4B      FLD  17  11.658   0.494   2.094
  191   3H15  PXZ  17           H4C      FLD  17  12.470  -0.929   1.375
  192   1H16  PXZ  17           H6A      FLD  17  15.245  -0.493  -1.894
  193   2H16  PXZ  17           H6B      FLD  17  14.654   0.835  -0.860
  194   3H16  PXZ  17           H6C      FLD  17  15.759   1.175  -2.217
  195    H    THR  18           HN       THR  18   7.607   1.608  -2.510
  196    HA   THR  18           HA       THR  18   5.945   0.069  -4.412
  197    HB   THR  18           HB       THR  18   3.885   1.138  -3.856
  198   1HG2  THR  18           H2A      THR  18   4.637  -0.691  -2.295
  199   2HG2  THR  18           H2C      THR  18   5.273   0.548  -1.215
  200   3HG2  THR  18           H2B      THR  18   3.543   0.462  -1.533
  201   1HN   DVA  19           HN       VAL  19   5.321   1.230  -6.267
  202    HA   DVA  19           HA       VAL  19   6.452   3.952  -6.614
  203    HB   DVA  19           HB       VAL  19   4.177   2.450  -7.694
  204   1HG1  DVA  19           H1A      VAL  19   5.438   2.340  -9.741
  205   2HG1  DVA  19           H1B      VAL  19   5.975   4.012  -9.575
  206   3HG1  DVA  19           H1C      VAL  19   4.286   3.661  -9.935
  207   1HG2  DVA  19           H2A      VAL  19   4.908   5.391  -7.455
  208   2HG2  DVA  19           H2B      VAL  19   3.759   4.488  -6.471
  209   3HG2  DVA  19           H2C      VAL  19   3.385   4.843  -8.156
  210    HA   PRO  20           HA       PRO  20   8.326   4.283  -6.430
  211   1HB   PRO  20          2HB       PRO  20   9.962   5.795  -8.333
  212   2HB   PRO  20          1HB       PRO  20  10.456   5.024  -6.825
  213   1HG   PRO  20          2HG       PRO  20  11.198   4.048  -9.209
  214   2HG   PRO  20          1HG       PRO  20  10.809   2.976  -7.869
  215   1HD   PRO  20          2HD       PRO  20   9.087   3.756 -10.199
  216   2HD   PRO  20          1HD       PRO  20   9.313   2.146  -9.499
  217   1HA   SAR  21          1HA       SAR  21   7.859   7.365  -5.014
  218   2HA   SAR  21          2HA       SAR  21   8.319   5.688  -5.317
  219   1HN   SAR  21           HNA      SAR  21   5.375   7.392  -7.376
  220   2HN   SAR  21           HNB      SAR  21   6.817   8.316  -7.886
  221   3HN   SAR  21           HNC      SAR  21   6.274   8.392  -6.155
  222   1HN   MVA  22           HNA      MVA  22   7.799   4.067  -2.786
  223   2HN   MVA  22           HNB      MVA  22   7.901   5.588  -1.874
  224   3HN   MVA  22           HNC      MVA  22   8.637   5.444  -3.503
  225    HA   MVA  22           HA       MVA  22   5.882   4.391  -1.758
  226    HB   MVA  22           HB       MVA  22   4.755   6.284  -1.130
  227   1HG1  MVA  22           H1A      MVA  22   3.733   6.777  -3.955
  228   2HG1  MVA  22           H1B      MVA  22   5.226   7.473  -3.325
  229   3HG1  MVA  22           H1C      MVA  22   3.681   7.888  -2.588
  230   1HG2  MVA  22           H2A      MVA  22   2.545   5.052  -2.834
  231   2HG2  MVA  22           H2B      MVA  22   2.362   5.940  -1.322
  232   3HG2  MVA  22           H2C      MVA  22   3.106   4.341  -1.320
  233    H    THR  23           HN       THR  23  10.610  -0.909  -5.987
  234    HA   THR  23           HA       THR  23   8.983   0.904  -7.744
  235    HB   THR  23           HB       THR  23   9.237  -1.087  -9.408
  236   1HG2  THR  23           H2C      THR  23  10.797   1.224  -9.099
  237   2HG2  THR  23           H2B      THR  23  11.976  -0.075  -9.265
  238   3HG2  THR  23           H2A      THR  23  10.759   0.174 -10.516
  239   1HN   DVA  24           HN       VAL  24   7.254  -0.521  -8.847
  240    HA   DVA  24           HA       VAL  24   6.319  -2.870  -7.613
  241    HB   DVA  24           HB       VAL  24   5.017  -0.782  -9.304
  242   1HG1  DVA  24           H1A      VAL  24   3.224  -1.280  -7.809
  243   2HG1  DVA  24           H1B      VAL  24   3.656  -2.988  -7.737
  244   3HG1  DVA  24           H1C      VAL  24   2.941  -2.321  -9.204
  245   1HG2  DVA  24           H2A      VAL  24   5.220  -3.804  -9.662
  246   2HG2  DVA  24           H2B      VAL  24   6.443  -2.681 -10.256
  247   3HG2  DVA  24           H2C      VAL  24   4.801  -2.615 -10.896
  248    HA   PRO  25           HA       PRO  25   7.227  -3.047  -5.451
  249   1HB   PRO  25          2HB       PRO  25   6.223  -4.894  -3.863
  250   2HB   PRO  25          1HB       PRO  25   6.454  -3.249  -3.260
  251   1HG   PRO  25          2HG       PRO  25   3.911  -4.403  -4.390
  252   2HG   PRO  25          1HG       PRO  25   4.137  -3.664  -2.806
  253   1HD   PRO  25          2HD       PRO  25   3.236  -2.236  -4.942
  254   2HD   PRO  25          1HD       PRO  25   4.333  -1.507  -3.756
  255   1HA   SAR  26          1HA       SAR  26   8.793  -5.779  -6.342
  256   2HA   SAR  26          2HA       SAR  26   8.400  -4.169  -5.776
  257   1HN   SAR  26           HNA      SAR  26   5.763  -6.489  -7.945
  258   2HN   SAR  26           HNB      SAR  26   7.518  -6.926  -7.788
  259   3HN   SAR  26           HNC      SAR  26   6.984  -5.626  -8.937
  260   1HN   MVA  27           HNA      MVA  27  11.259  -5.962  -6.721
  261   2HN   MVA  27           HNB      MVA  27  10.662  -4.618  -5.694
  262   3HN   MVA  27           HNC      MVA  27  12.160  -4.408  -6.590
  263    HA   MVA  27           HA       MVA  27  12.278  -4.420  -8.678
  264    HB   MVA  27           HB       MVA  27   9.762  -4.431 -10.383
  265   1HG1  MVA  27           H1A      MVA  27  11.717  -5.382 -12.012
  266   2HG1  MVA  27           H1B      MVA  27  12.702  -4.325 -11.003
  267   3HG1  MVA  27           H1C      MVA  27  11.344  -3.662 -11.908
  268   1HG2  MVA  27           H2A      MVA  27  11.527  -6.576  -9.202
  269   2HG2  MVA  27           H2B      MVA  27  10.819  -6.860 -10.792
  270   3HG2  MVA  27           H2C      MVA  27   9.775  -6.558  -9.404
   
  No H/Q in entry =         270