*HEADER   DEOXYRIBONUCLEIC ACID                   11-SEP-97   1AU6    
*TITLE    SOLUTION STRUCTURE OF DNA D(CATGCATG)                       
*TITLE   2 INTERSTRAND-CROSSLINKED BY BISPLATIN COMPOUND (1,1/T,T),   
*TITLE   3 NMR, MINIMIZED AVERAGE STRUCTURE                           
*COMPND   MOL_ID: 1;                                                  
*COMPND  2 MOLECULE: DNA OCTAMER D(CATGCATG);                         
*COMPND  3 CHAIN: A, B;                                               
*COMPND  4 ENGINEERED: YES;                                           
*COMPND  5 OTHER_DETAILS: BISPLATINUM COMPOUND (1,1/T,T)              
*COMPND  6 INTERSTRAND-CROSSLINKED DNA OCTAMER                        
*SOURCE   MOL_ID: 1;                                                  
*SOURCE  2 SYNTHETIC: YES                                             
*KEYWDS   BISPLATINUM COMPOUND (1,1/T,T), DNA, INTERSTRAND            
*KEYWDS  2 CROSSLINK, DUMBBELL STRUCTURE, DEOXYRIBONUCLEIC ACID       
*EXPDTA   NMR, MINIMIZED AVERAGE STRUCTURE                            
*AUTHOR   D.YANG,S.S.G.E.VAN BOOM,J.REEDIJK,J.H.VAN BOOM,N.FARRELL,   
*AUTHOR  2 A.H.-J.WANG                                                
*REVDAT  1   25-FEB-98 1AU6    0                                      
 
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 (resid 15 and name H3') (resid 16 and name H3') 6.30 2.00 2.00
assign
 (resid 15 and name H3') (resid 16 and name H2') 5.43 1.30 1.70
assign
 (resid 15 and name H3') (resid 16 and name H2D ) 7.04 2.00 2.00
assign
 (resid 15 and name H3') (resid 16 and name H8) 4.84 1.30 1.70
assign
 (resid 15 and name H2') (resid 15 and name H1') 2.99 0.50 0.90
assign
 (resid 15 and name H2') (resid 15 and name H6) 1.98 0.30 0.50
assign
 (resid 15 and name H2') (resid 15 and (name H51 or name H52 or name H53)) 4.88 1.30 1.70
assign
 (resid 15 and name H2') (resid 16 and name H5') 5.81 2.00 2.00
assign
 (resid 15 and name H2') (resid 16 and name H5D ) 4.24 0.80 1.30
assign
 (resid 15 and name H2') (resid 16 and name H4') 5.87 2.00 2.00
assign
 (resid 15 and name H2') (resid 16 and name H3') 6.59 2.00 2.00
assign
 (resid 15 and name H2') (resid 16 and name H2') 4.64 1.30 1.70
assign
 (resid 15 and name H2') (resid 16 and name H2D ) 6.14 2.00 2.00
assign
 (resid 15 and name H2') (resid 16 and name H1') 5.72 2.00 2.00
assign
 (resid 15 and name H2') (resid 16 and name H8) 3.61 0.80 1.30
assign
 (resid 15 and name H2D ) (resid 15 and name H1') 2.34 0.50 0.90
assign
 (resid 15 and name H2D ) (resid 15 and name H6) 3.30 0.50 0.90
assign
 (resid 15 and name H2D ) (resid 15 and (name H51 or name H52 or name H53)) 5.84 2.00 2.00
assign
 (resid 15 and name H2D ) (resid 16 and name H5') 4.44 0.80 1.30
assign
 (resid 15 and name H2D ) (resid 16 and name H5D ) 2.80 0.50 0.90
assign
 (resid 15 and name H2D ) (resid 16 and name H4') 4.51 1.30 1.70
assign
 (resid 15 and name H2D ) (resid 16 and name H3') 4.80 1.30 1.70
assign
 (resid 15 and name H2D ) (resid 16 and name H2') 3.20 0.50 0.90
assign
 (resid 15 and name H2D ) (resid 16 and name H2D ) 4.85 1.30 1.70
assign
 (resid 15 and name H2D ) (resid 16 and name H1') 4.64 1.30 1.70
assign
 (resid 15 and name H2D ) (resid 16 and name H8) 2.76 0.50 0.90
assign
 (resid 15 and name H1') (resid 15 and name H6) 3.70 0.80 1.30
assign
 (resid 15 and name H1') (resid 15 and (name H51 or name H52 or name H53)) 6.03 2.00 2.00
assign
 (resid 15 and name H1') (resid 16 and name H5') 4.44 0.80 1.30
assign
 (resid 15 and name H1') (resid 16 and name H5D ) 3.71 0.80 1.30
assign
 (resid 15 and name H1') (resid 16 and name H4') 3.91 0.80 1.30
assign
 (resid 15 and name H1') (resid 16 and name H3') 4.76 1.30 1.70
assign
 (resid 15 and name H1') (resid 16 and name H2') 4.37 0.80 1.30
assign
 (resid 15 and name H1') (resid 16 and name H2D ) 5.56 2.00 2.00
assign
 (resid 15 and name H1') (resid 16 and name H1') 4.51 1.30 1.70
assign
 (resid 15 and name H1') (resid 16 and name H8) 3.79 0.80 1.30
assign
 (resid 15 and name H6) (resid 15 and (name H51 or name H52 or name H53)) 2.98 0.50 0.90
assign
 (resid 15 and name H6) (resid 16 and name H5') 7.54 2.00 2.00
assign
 (resid 15 and name H6) (resid 16 and name H5D ) 5.72 2.00 2.00
assign
 (resid 15 and name H6) (resid 16 and name H4') 6.85 2.00 2.00
assign
 (resid 15 and name H6) (resid 16 and name H3') 7.39 2.00 2.00
assign
 (resid 15 and name H6) (resid 16 and name H2') 5.82 2.00 2.00
assign
 (resid 15 and name H6) (resid 16 and name H2D ) 7.06 2.00 2.00
assign
 (resid 15 and name H6) (resid 16 and name H1') 5.90 2.00 2.00
assign
 (resid 15 and name H6) (resid 16 and name H8) 4.07 0.80 1.30
assign
 (resid 15 and (name H51 or name H52 or name H53))
 (resid 16 and name H8) 5.65 2.00 2.00
assign
 (resid 16 and name H5') (resid 16 and name H4') 2.33 0.50 0.90
assign
 (resid 16 and name H5') (resid 16 and name H3') 2.48 0.50 0.90
assign
 (resid 16 and name H5') (resid 16 and name H2') 3.83 0.80 1.30
assign
 (resid 16 and name H5') (resid 16 and name H2D ) 4.76 1.30 1.70
assign
 (resid 16 and name H5') (resid 16 and name H1') 4.18 0.80 1.30
assign
 (resid 16 and name H5') (resid 16 and name H8) 5.32 1.30 1.70
assign
 (resid 16 and name H5D ) (resid 16 and name H4') 3.03 0.50 0.90
assign
 (resid 16 and name H5D ) (resid 16 and name H3') 2.67 0.50 0.90
assign
 (resid 16 and name H5D ) (resid 16 and name H2') 2.61 0.50 0.90
assign
 (resid 16 and name H5D ) (resid 16 and name H2D ) 4.07 0.80 1.30
assign
 (resid 16 and name H5D ) (resid 16 and name H1') 3.86 0.80 1.30
assign
 (resid 16 and name H5D ) (resid 16 and name H8) 3.90 0.80 1.30
assign
 (resid 16 and name H4') (resid 16 and name H3') 2.74 0.50 0.90
assign
 (resid 16 and name H4') (resid 16 and name H2') 3.58 0.80 1.30
assign
 (resid 16 and name H4') (resid 16 and name H2D ) 3.91 0.80 1.30
assign
 (resid 16 and name H4') (resid 16 and name H1') 2.99 0.50 0.90
assign
 (resid 16 and name H4') (resid 16 and name H8) 4.77 1.30 1.70
assign
 (resid 16 and name H3') (resid 16 and name H2') 2.39 0.50 0.90
assign
 (resid 16 and name H3') (resid 16 and name H2D ) 2.61 0.50 0.90
assign
 (resid 16 and name H3') (resid 16 and name H1') 3.26 0.50 0.90
assign
 (resid 16 and name H3') (resid 16 and name H8) 4.28 0.80 1.30
assign
 (resid 16 and name H2') (resid 16 and name H1') 2.92 0.50 0.90
assign
 (resid 16 and name H2') (resid 16 and name H8) 2.27 0.50 0.90
assign
 (resid 16 and name H2D ) (resid 16 and name H1') 2.42 0.50 0.90
assign
 (resid 16 and name H2D ) (resid 16 and name H8) 3.23 0.50 0.90
assign
 (resid 16 and name H1') (resid 16 and name H8) 3.62 0.80 1.30
assign
 (resid 18 and name H11) (resid 18 and name H12) 1.79 0.30 0.50
assign
 (resid 18 and name H11) (resid 18 and name H21) 2.59 0.50 0.90
assign
 (resid 18 and name H11) (resid 18 and name H22) 3.21 0.50 0.90
assign
 (resid 18 and name H12) (resid 18 and name H21) 3.23 0.50 0.90
assign
 (resid 18 and name H12) (resid 18 and name H22) 2.70 0.50 0.90
assign
 (resid 18 and name H21) (resid 18 and name H22) 1.76 0.30 0.50


  Entry H atom name         Submitted Coord H atom name
    1   1H5*    C   1           H5'      CYT   1  -6.082   5.337 -15.334
    2   2H5*    C   1           H5D      CYT   1  -6.574   5.322 -13.601
    3    H4*    C   1           H4'      CYT   1  -6.485   3.115 -14.314
    4    H3*    C   1           H3'      CYT   1  -4.457   4.167 -12.663
    5   1H2*    C   1           H2'      CYT   1  -3.140   2.504 -12.967
    6   2H2*    C   1           H2D      CYT   1  -4.195   1.263 -12.457
    7    H1*    C   1           H1'      CYT   1  -5.062   0.942 -14.830
    8   1H4     C   1           H41      CYT   1  -0.212  -0.674 -18.482
    9   2H4     C   1           H42      CYT   1   0.903   0.351 -17.606
   10    H5     C   1           H5       CYT   1   0.212   1.738 -15.679
   11    H6     C   1           H6       CYT   1  -1.786   2.584 -14.494
   12    H5T    C   1           H5T      CYT   1  -3.860   5.362 -14.213
   13   1H5*    A   2           H5'      ADE   2  -7.135   1.197 -12.118
   14   2H5*    A   2           H5D      ADE   2  -7.536   0.240 -10.739
   15    H4*    A   2           H4'      ADE   2  -7.270  -1.091 -12.675
   16    H3*    A   2           H3'      ADE   2  -6.030  -1.722 -10.480
   17   1H2*    A   2           H2'      ADE   2  -4.132  -2.076 -11.390
   18   2H2*    A   2           H2D      ADE   2  -4.830  -3.626 -11.914
   19    H1*    A   2           H1'      ADE   2  -5.458  -2.817 -13.951
   20    H8     A   2           H8       ADE   2  -2.793  -0.843 -12.646
   21   1H6     A   2           H61      ADE   2   0.562  -2.118 -16.241
   22   2H6     A   2           H62      ADE   2   0.353  -3.350 -17.484
   23    H2     A   2           H2       ADE   2  -3.731  -5.033 -17.137
   24   1H5*    T   3           H5'      THY   3  -7.121  -5.604  -9.520
   25   2H5*    T   3           H5D      THY   3  -5.364  -5.348  -9.317
   26    H4*    T   3           H4'      THY   3  -6.913  -6.022 -11.769
   27    H3*    T   3           H3'      THY   3  -5.346  -7.648 -10.265
   28   1H2*    T   3           H2'      THY   3  -3.339  -6.874 -11.062
   29   2H2*    T   3           H2D      THY   3  -3.688  -8.018 -12.363
   30    H1*    T   3           H1'      THY   3  -4.792  -6.484 -13.640
   31    H3     T   3           H3       THY   3  -0.393  -5.368 -15.163
   32   1H5M    T   3           H51      THY   3  -1.582  -2.489 -10.914
   33   2H5M    T   3           H52      THY   3   0.151  -2.755 -11.168
   34   3H5M    T   3           H53      THY   3  -0.798  -3.829 -10.095
   35    H6     T   3           H6       THY   3  -2.967  -4.761 -11.313
   36   1H5*    G   4           H5'      GUA   4  -5.428 -11.997 -12.343
   37   2H5*    G   4           H5D      GUA   4  -3.818 -11.563 -12.950
   38    H4*    G   4           H4'      GUA   4  -5.441 -12.651 -14.751
   39    H3*    G   4           H3'      GUA   4  -3.806 -10.163 -14.946
   40   1H2*    G   4           H2'      GUA   4  -4.899  -9.416 -17.002
   41   2H2*    G   4           H2D      GUA   4  -5.516 -11.056 -17.302
   42    H1*    G   4           H1'      GUA   4  -7.427 -10.415 -16.119
   43    H8     G   4           H8       GUA   4  -7.770  -8.879 -13.975
   44    H1     G   4           H1       GUA   4  -5.768  -4.530 -18.140
   45   1H2     G   4           H21      GUA   4  -3.935  -7.209 -19.198
   46   2H2     G   4           H22      GUA   4  -4.360  -5.502 -19.311
   47   1H5*    C   5           H5'      CYT   5   0.554 -13.516 -16.470
   48   2H5*    C   5           H5D      CYT   5   0.661 -13.439 -14.671
   49    H4*    C   5           H4'      CYT   5   1.029 -11.098 -16.750
   50    H3*    C   5           H3'      CYT   5   3.360 -12.355 -15.680
   51   1H2*    C   5           H2'      CYT   5   3.144 -11.220 -13.572
   52   2H2*    C   5           H2D      CYT   5   4.074  -9.905 -14.444
   53    H1*    C   5           H1'      CYT   5   2.063  -8.711 -15.182
   54   1H4     C   5           H41      CYT   5  -0.671  -7.912  -8.979
   55   2H4     C   5           H42      CYT   5   0.248  -6.463  -9.311
   56    H5     C   5           H5       CYT   5  -0.583  -9.923 -10.425
   57    H6     C   5           H6       CYT   5   0.429 -10.702 -12.593
   58   1H5*    A   6           H5'      ADE   6   4.425 -12.850 -18.545
   59   2H5*    A   6           H5D      ADE   6   5.237 -12.429 -19.979
   60    H4*    A   6           H4'      ADE   6   2.675 -12.856 -20.131
   61    H3*    A   6           H3'      ADE   6   3.894 -11.401 -21.832
   62   1H2*    A   6           H2'      ADE   6   3.939  -9.623 -20.430
   63   2H2*    A   6           H2D      ADE   6   2.433  -9.244 -21.318
   64    H1*    A   6           H1'      ADE   6   1.161  -9.739 -19.480
   65    H8     A   6           H8       ADE   6   4.529  -8.899 -18.561
   66   1H6     A   6           H61      ADE   6   3.177  -5.044 -15.735
   67   2H6     A   6           H62      ADE   6   1.696  -4.830 -14.843
   68    H2     A   6           H2       ADE   6  -1.165  -8.043 -16.509
   69   1H5*    T   7           H5'      THY   7   0.193 -11.304 -20.963
   70   2H5*    T   7           H5D      THY   7  -0.323 -12.644 -19.907
   71    H4*    T   7           H4'      THY   7  -2.638 -12.121 -20.387
   72    H3*    T   7           H3'      THY   7  -1.552 -11.387 -22.862
   73   1H2*    T   7           H2'      THY   7  -1.003  -9.264 -22.459
   74   2H2*    T   7           H2D      THY   7  -2.677  -8.895 -22.579
   75    H1*    T   7           H1'      THY   7  -2.957  -9.125 -20.265
   76    H3     T   7           H3       THY   7  -1.494  -5.684 -17.890
   77   1H5M    T   7           H51      THY   7   2.656  -6.838 -20.688
   78   2H5M    T   7           H52      THY   7   2.332  -5.142 -20.403
   79   3H5M    T   7           H53      THY   7   1.895  -5.880 -21.971
   80    H6     T   7           H6       THY   7   0.297  -7.993 -21.631
   81   1H5*    G   8           H5'      GUA   8  -6.928  -9.952 -22.278
   82   2H5*    G   8           H5D      GUA   8  -5.326  -9.473 -22.976
   83    H4*    G   8           H4'      GUA   8  -6.799  -8.457 -20.605
   84    H3*    G   8           H3'      GUA   8  -7.211  -7.758 -23.329
   85   1H2*    G   8           H2'      GUA   8  -4.972  -6.980 -23.448
   86   2H2*    G   8           H2D      GUA   8  -5.946  -5.528 -23.241
   87    H1*    G   8           H1'      GUA   8  -5.943  -5.846 -20.814
   88    H8     G   8           H8       GUA   8  -2.916  -6.267 -22.920
   89    H1     G   8           H1       GUA   8  -2.559  -1.367 -18.733
   90   1H2     G   8           H21      GUA   8  -5.631  -2.690 -17.727
   91   2H2     G   8           H22      GUA   8  -4.431  -1.459 -17.496
   92    H3T    G   8           H3T      GUA   8  -7.715  -6.126 -21.052
   93   1H5*    C   9           H5'      CYT   9  -7.552  -7.729 -18.342
   94   2H5*    C   9           H5D      CYT   9  -9.311  -7.933 -18.031
   95    H4*    C   9           H4'      CYT   9  -8.843  -5.664 -17.857
   96    H3*    C   9           H3'      CYT   9 -10.173  -6.674 -20.130
   97   1H2*    C   9           H2'      CYT   9  -9.928  -4.873 -21.258
   98   2H2*    C   9           H2D      CYT   9 -10.668  -3.795 -20.158
   99    H1*    C   9           H1'      CYT   9  -8.436  -3.323 -19.027
  100   1H4     C   9           H41      CYT   9  -4.545  -0.889 -23.318
  101   2H4     C   9           H42      CYT   9  -5.198  -1.883 -24.602
  102    H5     C   9           H5       CYT   9  -7.024  -3.507 -24.234
  103    H6     C   9           H6       CYT   9  -8.277  -4.670 -22.449
  104    H5T    C   9           H5T      CYT   9  -8.456  -7.643 -20.665
  105   1H5*    A  10           H5'      ADE  10 -11.285  -4.046 -17.273
  106   2H5*    A  10           H5D      ADE  10 -12.791  -3.276 -16.935
  107    H4*    A  10           H4'      ADE  10 -10.995  -1.737 -16.886
  108    H3*    A  10           H3'      ADE  10 -13.121  -1.213 -18.284
  109   1H2*    A  10           H2'      ADE  10 -12.081  -0.587 -20.041
  110   2H2*    A  10           H2D      ADE  10 -11.797   0.932 -19.163
  111    H1*    A  10           H1'      ADE  10  -9.752   0.274 -18.401
  112    H8     A  10           H8       ADE  10 -10.577  -1.556 -21.345
  113   1H6     A  10           H61      ADE  10  -6.849   0.392 -24.191
  114   2H6     A  10           H62      ADE  10  -5.773   1.716 -23.750
  115    H2     A  10           H2       ADE  10  -6.680   2.954 -19.594
  116   1H5*    T  11           H5'      THY  11 -14.597   2.430 -16.967
  117   2H5*    T  11           H5D      THY  11 -14.605   2.327 -18.751
  118    H4*    T  11           H4'      THY  11 -12.396   3.089 -16.906
  119    H3*    T  11           H3'      THY  11 -13.916   4.701 -18.473
  120   1H2*    T  11           H2'      THY  11 -12.856   4.208 -20.447
  121   2H2*    T  11           H2D      THY  11 -11.726   5.437 -19.868
  122    H1*    T  11           H1'      THY  11 -10.397   3.939 -18.775
  123    H3     T  11           H3       THY  11  -8.359   3.412 -23.074
  124   1H5M    T  11           H51      THY  11 -12.361   0.020 -22.581
  125   2H5M    T  11           H52      THY  11 -11.977   0.477 -24.249
  126   3H5M    T  11           H53      THY  11 -13.244   1.341 -23.327
  127    H6     T  11           H6       THY  11 -12.342   2.176 -20.972
  128   1H5*    G  12           H5'      GUA  12 -12.340   9.207 -17.802
  129   2H5*    G  12           H5D      GUA  12 -11.543   8.994 -19.373
  130    H4*    G  12           H4'      GUA  12 -10.031  10.095 -17.486
  131    H3*    G  12           H3'      GUA  12  -9.414   7.807 -19.301
  132   1H2*    G  12           H2'      GUA  12  -7.399   7.168 -18.070
  133   2H2*    G  12           H2D      GUA  12  -7.340   8.766 -17.289
  134    H1*    G  12           H1'      GUA  12  -8.622   7.829 -15.573
  135    H8     G  12           H8       GUA  12 -10.605   6.056 -15.583
  136    H1     G  12           H1       GUA  12  -5.821   2.359 -17.514
  137   1H2     G  12           H21      GUA  12  -4.896   5.294 -18.991
  138   2H2     G  12           H22      GUA  12  -4.638   3.574 -18.705
  139   1H5*    C  13           H5'      CYT  13  -7.864  11.702 -23.174
  140   2H5*    C  13           H5D      CYT  13  -9.627  11.456 -23.472
  141    H4*    C  13           H4'      CYT  13  -7.280   9.381 -23.825
  142    H3*    C  13           H3'      CYT  13  -8.258  10.745 -26.136
  143   1H2*    C  13           H2'      CYT  13 -10.242   9.389 -26.237
  144   2H2*    C  13           H2D      CYT  13  -9.148   8.264 -27.183
  145    H1*    C  13           H1'      CYT  13  -8.476   6.961 -25.218
  146   1H4     C  13           H41      CYT  13 -14.782   5.286 -23.215
  147   2H4     C  13           H42      CYT  13 -14.210   3.973 -24.217
  148    H5     C  13           H5       CYT  13 -13.562   7.430 -22.979
  149    H6     C  13           H6       CYT  13 -11.406   8.517 -23.692
  150   1H5*    A  14           H5'      ADE  14  -5.378  11.624 -26.855
  151   2H5*    A  14           H5D      ADE  14  -3.837  11.429 -27.548
  152    H4*    A  14           H4'      ADE  14  -3.972  11.620 -24.957
  153    H3*    A  14           H3'      ADE  14  -2.017  10.466 -26.116
  154   1H2*    A  14           H2'      ADE  14  -3.206   8.570 -26.459
  155   2H2*    A  14           H2D      ADE  14  -2.426   8.138 -24.908
  156    H1*    A  14           H1'      ADE  14  -4.418   8.321 -23.793
  157    H8     A  14           H8       ADE  14  -4.922   7.723 -27.297
  158   1H6     A  14           H61      ADE  14  -7.425   3.493 -26.582
  159   2H6     A  14           H62      ADE  14  -8.422   3.049 -25.224
  160    H2     A  14           H2       ADE  14  -7.390   6.120 -21.940
  161   1H5*    T  15           H5'      THY  15  -3.211   9.927 -22.546
  162   2H5*    T  15           H5D      THY  15  -4.450  11.097 -22.027
  163    H4*    T  15           H4'      THY  15  -4.133  10.403 -19.730
  164    H3*    T  15           H3'      THY  15  -1.503  10.029 -20.614
  165   1H2*    T  15           H2'      THY  15  -1.620   7.937 -21.384
  166   2H2*    T  15           H2D      THY  15  -1.616   7.423 -19.744
  167    H1*    T  15           H1'      THY  15  -3.957   7.393 -19.686
  168    H3     T  15           H3       THY  15  -5.797   3.890 -21.676
  169   1H5M    T  15           H51      THY  15  -2.768   5.714 -25.402
  170   2H5M    T  15           H52      THY  15  -2.895   3.974 -25.256
  171   3H5M    T  15           H53      THY  15  -1.464   4.820 -24.598
  172    H6     T  15           H6       THY  15  -2.178   6.722 -22.867
  173   1H5*    G  16           H5'      GUA  16  -2.426   8.031 -15.472
  174   2H5*    G  16           H5D      GUA  16  -1.531   7.780 -17.029
  175    H4*    G  16           H4'      GUA  16  -3.909   6.395 -15.901
  176    H3*    G  16           H3'      GUA  16  -1.172   5.939 -15.274
  177   1H2*    G  16           H2'      GUA  16  -0.756   5.381 -17.542
  178   2H2*    G  16           H2D      GUA  16  -0.902   3.842 -16.731
  179    H1*    G  16           H1'      GUA  16  -3.337   3.917 -16.957
  180    H8     G  16           H8       GUA  16  -1.015   4.833 -19.700
  181    H1     G  16           H1       GUA  16  -4.591  -0.404 -20.907
  182   1H2     G  16           H21      GUA  16  -6.018   0.509 -17.851
  183   2H2     G  16           H22      GUA  16  -5.999  -0.618 -19.171
  184    H3T    G  16           H3T      GUA  16  -3.294   4.041 -15.147
  185   1HN1  BPT  17           HC1      PTN  17  -9.790  -4.338 -11.772
  186   2HN1  BPT  17           HC2      PTN  17 -11.145  -5.033 -12.485
  187   1HN2  BPT  17           HC1      PTN  18 -12.477   1.144 -14.200
  188   2HN2  BPT  17           HC2      PTN  18 -11.974   1.772 -12.723
  189   1HC1  BPT  17           H21      PTN  17 -11.273  -3.694 -14.179
  190   2HC1  BPT  17           H22      PTN  17  -9.668  -2.942 -13.960
  191   1HC2  BPT  17           H11      PTN  17 -12.023  -2.889 -11.915
  192   2HC2  BPT  17           H12      PTN  17 -10.437  -2.179 -11.548
  193   1HC3  BPT  17           H11      PTN  18 -12.387  -0.492 -12.097
  194   2HC3  BPT  17           H12      PTN  18 -12.531  -1.077 -13.767
  195   1HC4  BPT  17           H21      PTN  18 -10.163   0.605 -12.539
  196   2HC4  BPT  17           H22      PTN  18 -10.149  -0.013 -14.214
  197   1HN3  BPT  17           HA1      PTN  17  -7.486  -3.913 -14.586
  198   2HN3  BPT  17           HA2      PTN  17  -6.691  -4.706 -13.323
  199   3HN3  BPT  17           HA3      PTN  17  -7.818  -3.537 -12.956
  200   1HN4  BPT  17           HB1      PTN  17 -11.084  -6.889 -14.646
  201   2HN4  BPT  17           HB2      PTN  17 -10.997  -7.134 -12.947
  202   3HN4  BPT  17           HB3      PTN  17 -10.033  -8.051 -13.973
  203   1HN5  BPT  17           HA1      PTN  18  -9.432   1.227 -16.230
  204   2HN5  BPT  17           HA2      PTN  18 -10.695   1.963 -17.079
  205   3HN5  BPT  17           HA3      PTN  18 -11.035   0.660 -16.102
  206   1HN6  BPT  17           HB1      PTN  18 -10.031   3.831 -12.401
  207   2HN6  BPT  17           HB2      PTN  18 -11.731   3.913 -12.642
  208   3HN6  BPT  17           HB3      PTN  18 -10.726   5.016 -13.412
   
  No H/Q in entry =         208