*HEADER    DNA                                     22-MAY-02   1LUH              
*TITLE     SOLUTION NMR STRUCTURE OF SELF-COMPLIMENTARY DUPLEX 5'-               
*TITLE    2 D(TCCG*CGGA)2 CONTAINING A TRIMETHYLENE CROSSLINK AT THE             
*TITLE    3 N2 POSITION OF G*                                                    
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: 5'-D(*TP*CP*CP*(TME)GP*CP*GP*GP*A)-3';                     
*COMPND   3 CHAIN: A, B;                                                         
*COMPND   4 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 OTHER_DETAILS: DETAILS OF THE SYNTHESIS ARE DESCRIBED IN             
*SOURCE   4 THE JOURNAL ARTICLE.                                                 
*KEYWDS    DNA DUPLEX, GUANINE N2-GUANINE N2 INTERSTRAND CROSSLINK               
*EXPDTA    NMR, MINIMIZED AVERAGE STRUCTURE                                      
*AUTHOR    P.D.DOOLEY, M.ZHANG, G.A.KORBEL, L.V.NECHEV, C.M.HARRIS,              
*AUTHOR   2 M.P.STONE, T.M.HARRIS                                                
*REVDAT   1   11-FEB-03 1LUH    0                                                

RCSB ID: RCSB016282. Distance Restraints Derived from NOE Data Using MARDIGRAS for the Crosslinked 5'-d(TCCG*CGGA)2 Oligodeoxynucleotide 

Class 1 Distance Restraints

Residue 1
Atom
Residue 2
Atom
Distance
(?)
Lower Limit
Upper Limit
1
H6
1
H1'
3.992
3.544
4.441
1
M
1
H6
2.955
2.655
3.255
1
H2''
1
H6
2.804
2.504
3.104
1
H3'
1
H2'
2.844
2.544
3.144
2
H1'
1
H1'
3.662
3.310
4.014
2
H1'
2
H4'
3.119
2.819
3.419
2
H3'
2
H4'
2.898
2.598
3.198
3
H1'
3
H4'
3.066
2.766
3.366
3
H3'
3
H4'
2.759
2.459
3.059
3
H3'
3
H6
3.548
3.125
3.971
3
H3'
3
H2'
2.535
2.235
2.835
4
H2'
4
H1'
3.118
2.735
3.502
4
H2''
4
H1'
2.291
1.991
2.591
4
H2''
4
H8
3.434
2.574
4.295
4
H3'
4
H4'
2.658
2.358
2.958
4
H3'
4
H2''
2.527
2.227
2.827
5
H6
5
H1'
2.998
2.698
3.298
5
H3'
5
H6
3.120
2.820
3.420
6
H1'
6
H4'
3.410
3.110
3.710
6
H8
6
H1'
3.374
3.074
3.674
6
H3'
6
H4'
2.757
2.457
3.057
6
H3'
6
H8
3.150
2.850
3.450
7
H1'
7
H4'
2.995
2.695
3.295
7
H2'
7
H1'
2.986
2.686
3.286
7
H2''
7
H1'
2.326
2.026
2.626
7
H3'
7
H4'
2.699
2.399
2.999
8
H1'
8
H4'
3.364
3.064
3.664
8
H3'
8
H4'
2.997
2.697
3.297
8
H3'
8
H8
3.597
3.297
3.897
12
HX21
12
HX11
2.300
2.000
2.600
8
H3'
8
H2''
3.229
2.929
3.529
12
HX21
12
HX12
2.357
2.057
2.657
3
H2''
3
H4'
3.854
3.554
4.154
4
H2'
4
H8
2.059
1.759
2.359
1
H1'
1
H4'
3.596
3.296
3.896
2
H2''
2
H1'
2.540
2.240
2.840
8
H2'
8
H1'
3.478
3.178
3.778
3
H2'
3
H4'
4.347
3.721
4.974
2
H2''
2
H4'
3.041
2.741
3.341
2
H3'
2
H2''
2.777
2.477
3.077
7
H3'
7
H2''
2.400
2.100
2.700
3
H5
2
H2''
3.840
2.644
5.036
3
H2''
3
H1'
2.490
2.190
2.790
3
H3'
3
H1'
4.084
3.784
4.384
2
H3'
2
H6
4.419
3.726
5.112
7
H3'
7
H2'
2.313
2.013
2.613
3
H2'
3
H1'
3.327
2.977
3.678
8
H2''
8
H8
3.015
2.697
3.333
2
H2'
2
H1'
3.539
2.543
4.536
3
H6
2
H1'
4.008
3.525
4.492
7
H2'
7
H8
2.152
1.852
2.452
2
H3'
2
H1'
4.371
3.866
4.877
3
H5
2
H1'
4.053
3.615
4.492
3
H6
2
H2''
2.997
2.697
3.297
8
H8
8
H1'
3.973
3.673
4.273
2
H5
2
H1'
3.146
2.846
3.446
7
H1'
7
H5'
3.463
3.126
3.801
2
H2''
2
H6
2.873
2.131
3.615
7
H2''
7
H8
3.211
2.402
4.020
2
H2'
2
H4'
4.666
3.628
5.705
3
H5
2
H6
4.129
3.142
5.117
2
H5
1
H2'
3.179
2.879
3.479
6
H3'
6
H1'
4.216
3.438
4.994
5
H5
4
H2''
3.363
2.898
3.828
1
H2''
1
H2'
1.902
1.602
2.202
8
H2''
8
H1'
2.757
2.457
3.057
4
H5'
3
H1'
4.324
2.901
5.748
1
H3'
1
H2''
3.481
2.644
4.318
7
H2''
7
H4'
3.617
3.129
4.106
4
H8
3
H2''
3.409
3.109
3.709
1
H2'
1
H6
3.729
3.143
4.315
3
H2'
3
H6
2.237
1.937
2.537
8
H3'
8
H5'
2.676
2.376
2.976
8
H3'
8
H2'
2.918
2.618
3.218
7
H2'
7
H4'
3.918
3.355
4.482
2
H6
1
H2''
3.327
2.830
3.824
2
H6
2
H1'
3.817
3.274
4.361
3
H6
3
H1'
3.924
3.024
4.825
1
H2''
1
H4'
4.099
3.410
4.788
1
H3'
1
H4'
3.309
2.887
3.732
2
H2'
2
H6
2.222
1.922
2.522
3
H2''
3
H5
3.647
2.514
4.780
2
H5
1
H2''
4.600
3.269
5.931
4
H8
4
H1'
3.695
3.389
4.002
4
H8
3
H1'
4.456
4.156
4.756
8
H3'
8
H1'
5.003
3.820
6.186
3
H2''
3
H2'
1.943
1.643
2.243
1
H2'
1
H4'
4.602
4.018
5.186
4
H3'
4
H1'
4.073
3.515
4.631
3
H5
3
H1'
3.552
3.252
3.852

Class 2 Distance Restraints






Residue 1
Atom
Residue 2
Atom
Distance
(?)
Lower Limit
Upper Limit
4
H2''
4
H4'
3.720
3.195
4.245
7
H1'
7
H5''
4.640
3.952
5.329
7
H3'
7
H8
3.788
2.449
5.127
5
H6
4
H1'
3.569
3.268
3.871
2
H2''
2
H2'
1.986
1.671
2.302
4
H8
3
H2'
4.068
3.420
4.717
8
H2'
8
H8
2.680
2.380
2.980
3
H2'
2
H2''
3.555
2.730
4.380
7
H8
7
H1'
5.068
0.656
9.480
5
H6
4
H2''
3.177
2.844
3.510
4
H3'
4
H8
3.801
3.148
4.454
4
H2'
4
H4'
4.426
3.297
5.556
7
H3'
7
H1'
4.249
3.364
5.135
12
HX12
12
HX11
2.008
1.671
2.346
8
H2''
8
H2'
1.967
1.667
2.267
5
H5
4
H2'
3.609
3.098
4.121
3
H6
2
H6
4.461
3.527
5.396
3
H2'
3
H5
4.199
3.504
4.894
5
H5
4
H8
4.194
3.672
4.716
4
H8
3
H3'
4.658
4.358
4.958
8
H8
8
H4'
4.841
3.963
5.720
5
H6
4
H2'
3.209
2.267
4.151
3
H4'
2
H1'
5.053
4.567
5.539






Class 3 Distance Restraints






Residue 1
Atom
Residue 2
Atom
Distance
(?)
Lower Limit
Upper Limit
7
H4'
6
H1'
5.210
4.013
6.407
8
H8
7
H1'
4.403
3.603
5.203
8
H3'
8
H5''
3.110
2.362
3.859
3
H5
2
H3'
5.140
3.745
6.536
4
H8
3
H6
4.730
4.061
5.400
4
H1'
4
H5''
4.057
3.663
4.451
3
H6
3
H4'
5.144
3.882
6.407
6
H8
5
H2''
3.071
2.426
3.717
7
H8
6
H1'
3.995
3.520
4.471
5
H6
5
H4'
4.841
3.781
5.902
6
H8
6
H5''
3.547
3.131
3.963
8
H8
8
H5'
4.299
3.672
4.926
4
H8
4
H5''
4.418
3.657
5.180
2
H6
2
H4'
4.472
3.921
5.023
2
H6
1
H3'
4.289
3.424
5.154

Class 4 Distance Restraints






Residue 1
Atom
Residue 2
Atom
Distance
(?)
Lower Limit
Upper Limit
8
H8
8
H5''
4.635
4.048
5.222
2
H6
1
H1'
4.585
3.850
5.320
1
H3'
1
H6
3.137
2.837
3.437
5
H5
4
H3'
4.831
3.601
6.061

Class 5 Distance Restraints






Residue 1
Atom
Residue 2
Atom
Distance
(?)
Lower Limit
Upper Limit
4
H8
4
H4'
4.844
4.187
5.501
6
H8
5
H6
5.361
4.518
6.204
8
H8
7
H8
4.807
4.217
5.398
4
H8
4
H5'
4.580
3.581
5.579
1
H6
1
H4'
4.611
3.826
5.397
7
H8
7
H4'
5.043
3.477
6.610
8
H8
7
H3'
3.883
3.470
4.297
6
H8
6
H4'
5.305
4.050
6.561
1
H3'
1
H1'
4.051
3.334
4.768
6
H8
5
H3'
4.185
3.710
4.660
6
H8
6
H5'
4.219
3.903
4.536
2
H5
1
H1'
5.458
4.438
6.478
2
H5
1
H3'
5.112
4.246
5.978
4
H1'
4
H5'
4.763
4.390
5.136
8
H1'
8
H5''
5.521
4.984
6.058
2
H4'
1
H1'
5.336
4.247
6.426
4
H4'
3
H1'
5.984
4.870
7.099
5
H3'
5
H5
5.809
4.929
6.689
8
H1'
8
H5'
4.715
4.415
5.015
7
H8
6
H4'
5.658
5.358
5.958
2
H3'
2
H5
6.013
3.877
8.149
4
H8
3
H4'
6.531
4.588
8.474

Dooley, P. A., et al.

1




  Entry H atom name         Submitted Coord H atom name
    1   1H5*    T   1          H5'         T   1   5.876  -6.602  -2.323
    2   2H5*    T   1          2H5*        T   1   7.234  -6.949  -1.234
    3    H4*    T   1           H4'        T   1   7.197  -4.577  -2.022
    4    H3*    T   1           H3'        T   1   7.368  -5.628   0.761
    5   1H2*    T   1          1H2*        T   1   5.817  -3.885   1.994
    6   2H2*    T   1          2H2*        T   1   6.621  -2.680   1.019
    7    H1*    T   1           H1'        T   1   4.910  -2.364  -0.327
    8    H3     T   1           H3         T   1   0.532  -3.868   0.065
    9   1H5M    T   1          H51         T   1   3.222  -5.619   4.244
   10   2H5M    T   1          H52         T   1   3.264  -7.042   3.176
   11   3H5M    T   1          H53         T   1   1.704  -6.403   3.745
   12    H6     T   1           H6         T   1   4.749  -4.914   2.121
   13    H5T    T   1           H5T        T   1   4.548  -6.424  -0.465
   14   1H5*    C   2          1H5*        C   2   9.174  -1.543  -0.061
   15   2H5*    C   2          2H5*        C   2  10.337  -0.842   1.083
   16    H4*    C   2           H4'        C   2   8.390   0.692   0.675
   17    H3*    C   2           H3'        C   2   9.299  -0.184   3.280
   18    H1*    C   2           H1'        C   2   5.494   0.652   1.774
   19   1H4     C   2          H41         C   2   1.288  -3.227   4.124
   20   2H4     C   2          H42         C   2   2.435  -4.069   5.143
   21    H5     C   2           H5         C   2   4.845  -3.639   5.039
   22    H6     C   2           H6         C   2   6.556  -2.172   4.105
   23   1H2*    C   2          1H2*        C   2   7.189  -0.105   4.286
   24   2H2*    C   2          2H2*        C   2   7.077   1.493   3.450
   25   1H5*    C   3          1H5*        C   3   6.314   3.306   2.262
   26   2H5*    C   3          2H5*        C   3   7.489   4.600   2.559
   27    H4*    C   3           H4'        C   3   5.448   5.631   3.010
   28    H3*    C   3           H3'        C   3   7.113   5.063   5.193
   29    H1*    C   3           H1'        C   3   3.136   5.153   5.045
   30   1H4     C   3          H41         C   3   1.927  -1.218   6.405
   31   2H4     C   3          H42         C   3   0.439  -0.351   6.711
   32    H5     C   3           H5         C   3   3.981  -0.108   5.699
   33    H6     C   3           H6         C   3   5.055   2.028   5.409
   34   1H2*    C   3          1H2*        C   3   5.493   3.905   6.575
   35   2H2*    C   3          2H2*        C   3   4.840   5.683   6.714
   36   1H5*   +G   4          1H5*        G   4   7.390   7.033   8.507
   37   2H5*   +G   4          2H5*        G   4   6.152   5.972   7.873
   38    H4*   +G   4           H4'        G   4   5.471   8.303   9.586
   39    H3*   +G   4           H3'        G   4   6.981   6.218  10.407
   40    H1*   +G   4           H1'        G   4   3.133   6.363  10.942
   41    H8    +G   4           H8         G   4   4.692   3.474   9.035
   42    H1    +G   4           H1         G   4  -1.585   2.936   9.775
   43   1H2    +G   4          H2X         G   4  -1.346   6.214  11.101
   44   1H2*   +G   4          1H2*        G   4   5.472   4.532  10.625
   45   2H2*   +G   4          2H2*        G   4   4.972   5.493  11.997
   46   1H5*    C   5          1H5*        C   5   6.046   6.147  15.618
   47   2H5*    C   5          2H5*        C   5   4.770   4.986  15.213
   48    H4*    C   5           H4'        C   5   4.501   7.997  15.631
   49    H3*    C   5           H3'        C   5   4.138   5.679  17.243
   50    H1*    C   5           H1'        C   5   1.048   7.176  15.265
   51   1H4     C   5          H41         C   5   1.086   1.482  12.072
   52   2H4     C   5          H42         C   5  -0.605   1.680  12.472
   53    H5     C   5           H5         C   5   2.824   3.037  12.807
   54    H6     C   5           H6         C   5   3.168   5.042  14.278
   55   1H2*    C   5          1H2*        C   5   1.968   5.141  17.006
   56   2H2*    C   5          2H2*        C   5   1.508   6.812  17.440
   57   1H5*    G   6          1H5*        G   6   1.362   9.270  19.205
   58   2H5*    G   6          2H5*        G   6   1.807   9.010  20.907
   59    H4*    G   6           H4'        G   6  -0.706   9.157  20.399
   60    H3*    G   6           H3'        G   6   0.751   7.648  22.219
   61    H1*    G   6           H1'        G   6  -1.999   5.968  19.959
   62    H8     G   6           H8         G   6   1.492   5.344  20.207
   63    H1     G   6           H1         G   6  -1.446   1.251  16.393
   64   1H2     G   6          H21         G   6  -3.568   1.872  16.164
   65   2H2     G   6          H22         G   6  -4.221   3.281  16.967
   66   1H2*    G   6          1H2         G   6   0.152   5.533  21.728
   67   2H2*    G   6          2H2         G   6  -1.539   5.973  22.075
   68   1H5*    G   7          1H5*        G   7  -0.778   6.051  23.638
   69   2H5*    G   7          2H5*        G   7  -2.516   6.238  23.961
   70    H4*    G   7           H4'        G   7  -2.067   5.046  26.048
   71    H3*    G   7           H3'        G   7   0.406   6.178  25.900
   72    H1*    G   7           H1'        G   7  -0.301   2.649  25.467
   73    H8     G   7           H8         G   7   1.069   4.097  22.218
   74    H1     G   7           H1         G   7   0.702  -2.266  22.273
   75   1H2     G   7          H21         G   7  -0.338  -2.951  24.100
   76   2H2     G   7          H22         G   7  -0.938  -1.841  25.311
   77   1H2*    G   7          1H2*        G   7   1.234   4.882  24.212
   78   2H2*    G   7          2H2*        G   7   1.593   3.991  25.687
   79   1H5*    A   8          1H5*        A   8  -0.254   2.718  27.723
   80   2H5*    A   8          2H5*        A   8  -1.107   1.748  28.914
   81    H4*    A   8           H4'        A   8   0.688   1.641  30.426
   82    H3*    A   8           H3'        A   8   1.170   4.352  29.301
   83    H1*    A   8           H1'        A   8   3.695   0.712  29.267
   84    H8     A   8           H8         A   8   3.409   3.594  26.597
   85   1H6     A   8          H61         A   8   5.580  -0.488  22.558
   86   2H6     A   8          H62         A   8   5.129   1.183  22.815
   87    H2     A   8           H2         A   8   4.842  -2.641  26.437
   88    H3T    A   8           H3T        A   8   0.849   3.739  31.494
   89   1H2*    A   8          1H2*        A   8   3.685   3.838  28.492
   90   2H2*    A   8          2H2*        A   8   3.962   3.141  30.192
   91   1H5*    T   9          1H5*        T   9   4.428  -8.152  25.815
   92   2H5*    T   9          2H5*        T   9   4.276  -9.532  24.707
   93    H4*    T   9           H4'        T   9   2.066  -8.722  25.519
   94    H3*    T   9           H3'        T   9   2.983  -9.127  22.714
   95   1H2*    T   9          1H2*        T   9   1.859  -7.034  21.567
   96   2H2*    T   9          2H2*        T   9   0.458  -7.423  22.533
   97    H1*    T   9           H1'        T   9   0.740  -5.762  23.946
   98    H3     T   9           H3         T   9   3.608  -2.119  23.676
   99   1H5M    T   9          H51         T   9   4.364  -5.098  19.391
  100   2H5M    T   9          H52         T   9   5.697  -5.631  20.441
  101   3H5M    T   9          H53         T   9   5.599  -3.932  19.923
  102    H6     T   9           H6         T   9   3.187  -6.368  21.464
  103    H5T    T   9           H5T        T   9   4.657  -6.820  23.942
  104   1H5*    C  10          1H5*        C  10  -1.462  -9.487  23.542
  105   2H5*    C  10          2H5*        C  10  -2.517 -10.302  22.370
  106    H4*    C  10           H4'        C  10  -3.307  -7.970  22.874
  107    H3*    C  10           H3'        C  10  -2.803  -9.018  20.223
  108    H1*    C  10           H1'        C  10  -2.302  -5.215  21.877
  109   1H4     C  10          H41         C  10   3.148  -3.785  18.523
  110   2H4     C  10          H42         C  10   2.738  -2.459  19.588
  111    H5     C  10           H5         C  10   1.943  -5.920  18.562
  112    H6     C  10           H6         C  10  -0.010  -7.075  19.462
  113   1H2*    C  10          1H2*        C  10  -2.171  -6.966  19.294
  114   2H2*    C  10          2H2*        C  10  -3.634  -6.357  20.160
  115   1H5*    C  11          1H5*        C  11  -5.060  -5.053  21.412
  116   2H5*    C  11          2H5*        C  11  -6.679  -5.715  21.113
  117    H4*    C  11           H4'        C  11  -6.973  -3.436  20.733
  118    H3*    C  11           H3'        C  11  -7.008  -5.122  18.494
  119    H1*    C  11           H1'        C  11  -5.762  -1.350  18.758
  120   1H4     C  11          H41         C  11   0.647  -2.305  17.366
  121   2H4     C  11          H42         C  11   0.333  -0.601  17.124
  122    H5     C  11           H5         C  11  -1.090  -3.891  18.003
  123    H6     C  11           H6         C  11  -3.461  -4.194  18.287
  124   1H2*    C  11          1H2*        C  11  -5.382  -3.938  17.140
  125   2H2*    C  11          2H2*        C  11  -6.839  -2.724  17.049
  126   1H5*   +G  12          1H5*       +G  12  -8.943  -4.689  15.247
  127   2H5*   +G  12          2H5*       +G  12  -7.547  -3.852  15.889
  128    H4*   +G  12           H4'       +G  12  -9.545  -2.448  14.202
  129    H3*   +G  12           H3'       +G  12  -8.059  -4.537  13.346
  130    H1*   +G  12           H1'       +G  12  -6.984  -0.837  12.838
  131    H8    +G  12           H8        +G  12  -4.718  -3.248  14.700
  132    H1    +G  12           H1        +G  12  -2.347   2.586  14.240
  133   1H2    +G  12          H2*        +G  12  -5.412   3.369  12.683
  134   1H2*   +G  12          1H2*       +G  12  -5.982  -3.640  13.117
  135   2H2*   +G  12          2H2*       +G  12  -6.748  -2.847  11.760
  136   1H5*    C  13          1H5*        C  13  -7.713  -3.639   8.149
  137   2H5*    C  13          2H5*        C  13  -6.211  -2.790   8.555
  138    H4*    C  13           H4'        C  13  -8.991  -1.591   8.154
  139    H3*    C  13           H3'        C  13  -6.691  -1.977   6.524
  140    H1*    C  13           H1'        C  13  -7.115   1.430   8.504
  141   1H4     C  13          H41         C  13  -1.344   1.237  11.230
  142   2H4     C  13          H42         C  13  -1.700  -0.424  11.645
  143    H5     C  13           H5         C  13  -3.744  -1.571  10.941
  144    H6     C  13           H6         C  13  -5.763  -1.258   9.486
  145   1H2*    C  13          1H2*        C  13  -5.497  -0.083   6.742
  146   2H2*    C  13          2H2*        C  13  -6.945   0.877   6.328
  147   1H5*    G  14          1H5*        G  14  -9.210   1.835   4.654
  148   2H5*    G  14          2H5*        G  14  -9.152   1.342   2.946
  149    H4*    G  14           H4'        G  14  -8.457   3.761   3.451
  150    H3*    G  14           H3'        G  14  -7.550   1.900   1.601
  151    H1*    G  14           H1'        G  14  -5.008   3.923   3.825
  152    H8     G  14           H8         G  14  -5.569   0.426   3.552
  153    H1     G  14           H1         G  14  -0.736   1.809   7.386
  154   1H2     G  14          H21         G  14  -0.627   4.015   7.642
  155   2H2     G  14          H22         G  14  -1.745   5.104   6.853
  156   1H2*    G  14          1H2*        G  14  -5.348   1.758   2.054
  157   2H2*    G  14          2H2*        G  14  -5.204   3.499   1.711
  158   1H5*    G  15          1H5*        G  15  -5.553   2.886   0.133
  159   2H5*    G  15          2H5*        G  15  -5.172   4.598  -0.158
  160    H4*    G  15           H4'        G  15  -4.223   3.840  -2.278
  161    H3*    G  15           H3'        G  15  -6.099   1.869  -2.161
  162    H1*    G  15           H1'        G  15  -2.525   1.375  -1.786
  163    H8     G  15           H8         G  15  -4.310   0.461   1.457
  164    H1     G  15           H1         G  15   1.817  -1.270   1.303
  165   1H2     G  15          H21         G  15   1.935   0.508  -1.682
  166   2H2     G  15          H22         G  15   2.795  -0.456  -0.503
  167   1H2*    G  15          1H2*        G  15  -5.123   0.612  -0.525
  168   2H2*    G  15          2H2*        G  15  -4.415   0.029  -2.027
  169   1H5*    A  16          1H5*        A  16  -2.644   1.447  -4.027
  170   2H5*    A  16          2H5*        A  16  -1.457   1.986  -5.205
  171    H4*    A  16           H4'        A  16  -1.927   0.296  -6.768
  172    H3*    A  16           H3'        A  16  -4.649   0.660  -5.624
  173    H1*    A  16           H1'        A  16  -1.992  -2.884  -5.703
  174    H8     A  16           H8         A  16  -4.631  -1.785  -2.994
  175   1H6     A  16          H61         A  16  -1.456  -5.302   0.916
  176   2H6     A  16          H62         A  16  -2.900  -4.339   0.695
  177    H2     A  16           H2         A  16   0.829  -5.121  -2.953
  178    H3T    A  16           H3T        A  16  -5.091  -0.243  -7.729
  179   1H2*    A  16          1H2*        A  16  -4.954  -1.912  -4.895
  180   2H2*    A  16          2H2*        A  16  -4.382  -2.342  -6.609
  181   1H1   TME   1          1H1       TME   1  -2.492   3.881  13.059
  182   2H1   TME   1          2H1       TME   1  -3.617   4.859  13.975
  183   1H2   TME   1          1H2       TME   1  -3.360   6.221  12.141
  184   2H2   TME   1          2H2       TME   1  -4.721   5.262  11.609
  185   1H3   TME   1          1H3       TME   1  -3.339   5.017   9.789
  186   2H3   TME   1          2H3       TME   1  -2.810   3.639  10.726