*HEADER    DNA                                     28-AUG-02   1MK6              
*TITLE     SOLUTION STRUCTURE OF THE 8,9-DIHYDRO-8-(N7-GUANYL)-9-                
*TITLE    2 HYDROXY-AFLATOXIN B1 ADDUCT MISPAIRED WITH DEOXYADENOSINE            
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: 5'-D(*AP*CP*AP*TP*CP*(X)P*AP*TP*CP*T)-3';                  
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES;                                                     
*COMPND   5 MOL_ID: 2;                                                           
*COMPND   6 MOLECULE: 5'-D(*AP*GP*AP*TP*AP*GP*AP*TP*GP*T)-3';                    
*COMPND   7 CHAIN: B;                                                            
*COMPND   8 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 MOL_ID: 2;                                                           
*SOURCE   4 SYNTHETIC: YES                                                       
*KEYWDS    AFLATOXIN B1- GUANINE ADDUCT OPPOSITE AN ADENINE, MIMICKING           
*KEYWDS   2 GA TRANSITION                                                        
*EXPDTA    NMR, MINIMIZED AVERAGE STRUCTURE                                      
*AUTHOR    I GIRI, D.S.JOHNSTON, M.P.STONE                                       
*REVDAT   1   16-OCT-02 1MK6    0                                                


NMR derived and Empirical restraints used for MD calculations using Amber
Best quality distance restraints
Base 	Assign Atom  Base   Assign  Atom    dist1  dist2
1	DA5	H2''	1	DA5	H1'	2.04	2.38
1	DA5	H5'	1	DA5	H8	3.74	4.88
1	DA5	H5'	1	DA5	H2''	3.54	4.78
1	DA5	H8	1	DA5	H4'	3.72	5.04
2	DC	H6	1	DA5	H2''	2.21	2.99
2	DC	H6	1	DA5	H2'	2.72	3.68
2	DC	Q5'	1	DA5	H1'	3.11	3.79
2	DC	H6	1	DA5	H1'	2.47	3.03
2	DC	H5	1	DA5	H2''	2.51	3.07
2	DC	H5	1	DA5	H2'	2.74	3.34
2	DC	H5	1	DA5	H1'	3.41	4.17
2	DC	H1'	1	DA5	H2	4.12	5.04
2	DC	H6	2	DC	H1'	2.62	3.64
2	DC	H4'	2	DC	H6	4.16	5.08
2	DC	H3'	2	DC	H2'	2.25	2.75
2	DC	H2''	2	DC	H1'	2.29	2.79
2	DC	H2'	2	DC	H1'	2.56	3.14
2	DC	H3'	2	DC	H1'	2.93	3.97
2	DC	H2'	2	DC	H6	1.86	2.52
3	DA	Q5'	2	DC	H1'	2.62	3.54
3	DA	H8	2	DC	H6	3.87	5.55
3	DA	H8	2	DC	H2'	3.42	4.18
3	DA	H8	2	DC	H1'	2.46	3.00
3	DA	Q5'	3	DA	H8	2.9	3.92
3	DA	Q5'	3	DA	H2'	3.01	3.69
3	DA	H2'	3	DA	H8	2.01	2.45
3	DA	H1'	3	DA	H8	3.43	4.19
3	DA	H1'	4	DT	H6	2.68	3.28
4	DT	M  	3	DA	H2'	2.57	3.13
4	DT	M  	3	DA	H8	2.41	3.27
4	DT	H6	3	DA	H2'	3.35	4.53
4	DT	M  	4	DT	H6	2.23	3.03
4	DT	Q5' 	4	DT	H6	3.82	5.16
4	DT	Q5'	4	DT	H2'	3.65	4.47
4	DT	H4'	4	DT	H6	3.94	4.82
4	DT	H3'	4	DT	H2'	2.1	2.56
4	DT	H1'	4	DT	H6	3.02	3.7
4	DT	H1'	4	DT	H3	4.3	5.26
4	DT	H1'	4	DT	H2'	2.83	3.45
5	DC	H6	4	DT	H1'	2.16	2.92
5	DC	H2'	5	DC	H6	1.93	2.61
5	DC	Q5'	5	DC	H6	3.85	4.71
5	DC	H4'	5	DC	H6	3.62	4.42
5	DC	H1'	5	DC	H6	2.89	3.61
5	DC	H1'	5	DC	H2''	2.29	2.79
5	DC	H1'	6	GAF	HM 	3.86	4.72
6	GAF	HM 	5	DC	H2''	4.8	5.86
6	GAF	H9A	5	DC	H6	3.66	4.48
6	GAF	H6A	5	DC	H6	2.76	3.38
6	GAF	H6A	5	DC	H5	2.44	2.98
6	GAF	H6A	5	DC	H3'	4.24	5.18
6	GAF	H6A	5	DC	H2''	3.94	4.82
6	GAF	H6A	5	DC	H2'	3.15	3.85
6	GAF	H9A	5	DC	H5	2.84	3.84
6	GAF	H5B	5	DC	H2''	2.36	3.18
6	GAF	Q5'	6	GAF	HM 	3.91	5.29
6	GAF	Q5'	6	GAF	H8	3.38	4.58
6	GAF	Q5'	6	GAF	H5B	4.52	6.12
6	GAF	H9A	6	GAF	H8A	2.97	4.33
6	GAF	H8A	6	GAF	H8	3.2	4.34
6	GAF	H6A	6	GAF	H9	3.03	4.09
6	GAF	H6A	6	GAF	H8	3.54	4.8
6	GAF	H5B	6	GAF	H9	4.66	6.3
6	GAF	H2?	6	GAF	H3?	2.22	3
6	GAF	HM 	6	GAF	H5B	2.38	2.92
6	GAF	HM 	6	GAF	H1'	3.11	3.81
6	GAF	H9A	6	GAF	H9	2.38	2.9
6	GAF	H9A	6	GAF	H8	4.24	5.18
6	GAF	H9	6	GAF	H8A	2.39	2.91
6	GAF	H6A	6	GAF	H9A	2.33	2.85
6	GAF	H6A	6	GAF	H8A	3.39	4.15
6	GAF	H5B	6	GAF	H6A	4.23	5.17
6	GAF	H4'	6	GAF	H8	4.01	4.89
6	GAF	H3?	6	GAF	HM 	3.04	3.72
6	GAF	H2?	6	GAF	H3?	2.86	3.5
6	GAF	H2''	6	GAF	H1'	2.02	2.48
6	GAF	H2'	6	GAF	H8	2.03	2.49
6	GAF	H2'	6	GAF	H1'	2.23	3.01
7	DA	H8	6	GAF	H1'	2.63	3.55
7	DA	H4'	7	DA	H8	3.68	4.98
7	DA	H3'	7	DA	H2''	1.98	2.68
7	DA	H2''	7	DA	H1'	2.37	3.21
7	DA	H2'	7	DA	H1'	2.35	3.19
7	DA	Q5'	7	DA	H8	3.73	4.55
7	DA	H8	7	DA	H1'	3.6	4.4
7	DA	H2'	7	DA	H8	2.21	2.71
7	DA	H1'	8	DT	H6	2.52	3.08
8	DT	M  	7	DA	H8	3.02	3.68
8	DT	M  	7	DA	H3'	4.82	6.52
8	DT	M  	7	DA	H1'	3.93	5.31
8	DT	Q5'	8	DT	H6	3.13	4.23
8	DT	M  	8	DT	H6	2.29	3.09
8	DT	H3'	8	DT	H2'	2.17	2.65
8	DT	H2'	8	DT	M  	4.39	5.37
8	DT	H1'	8	DT	H2''	2.01	2.45
8	DT	H3	13	DA	H2	3.14	3.84
8	DT	H1'	9	DC	H6	2.38	2.92
9	DC	H6	8	DT	H2''	2.06	2.78
9	DC	H5	8	DT	M  	4.27	5.21
9	DC	H5	8	DT	H6	3.13	3.83
9	DC	H5	8	DT	H2'	2.71	3.31
9	DC	H3'	9	DC	H1'	2.85	3.85
9	DC	H2''	9	DC	H1'	1.73	2.35
9	DC	Q5'	9	DC	H6	3.81	4.65
9	DC	H1'	9	DC	H6	2.8	3.62
10	DT3	M  	9	DC	H6	3.01	3.69
10	DT3	H6	9	DC	H1'	2.64	3.22
10	DT3	M  	9	DC	H3'	4.8	6.5
10	DT3	M  	9	DC	H1'	3.93	5.31
10	DT3	H6	9	DC	H2''	2.15	2.91
10	DT3	Q5' 	10	DT3	H4'	1.73	2.35
10	DT3	M  	10	DT3	H6	2.32	3.14
10	DT3	Q5'	10	DT3	H6	3.85	4.71
10	DT3	H2''	10	DT3	H6	2.45	2.99
10	DT3	H2'	10	DT3	H1'	2.25	2.75
11	DA5	Q5'	11	DA5	H8	4.21	5.15
11	DA5	Q5' 	11	DA5	H4'	1.91	2.33
11	DA5	Q5'	11	DA5	H2'	3.2	3.92
11	DA5	H3'	11	DA5	H8	3.74	4.58
11	DA5	H2'	11	DA5	H8	2.16	2.64
11	DA5	H1'	11	DA5	H2''	2.15	2.63
11	DA5	Q5'	11	DA5	H2''	3.55	4.81
11	DA5	H8	11	DA5	H4'	3.66	4.94
11	DA5	H1'	12	DG	H8	2.39	2.93
12	DG	H8	11	DA5	H2''	2.07	2.53
12	DG	H2''	12	DG	H8	2.73	3.69
12	DG	H2''	12	DG	H1'	2.38	3.22
12	DG	Q5'	12	DG	H8	3.66	4.48
12	DG	H8	12	DG	H1'	3.67	4.49
12	DG	H2'	12	DG	H8	2.21	2.69
12	DG	H2'	12	DG	H1'	2.83	3.47
12	DG	H1'	12	DG	H2'	2.74	3.34
13	DA	H8	12	DG	H1'	2.67	3.61
13	DA	Q5'	13	DA	H4'	1.93	2.35
13	DA	H4'	13	DA	H8	4.94	6.04
13	DA	H2''	13	DA	H1'	2.32	2.84
13	DA	H2'	13	DA	H8	1.84	2.24
14	DT	H6	13	DA	H2''	2.07	2.81
14	DT	H6	13	DA	H1'	2.06	2.78
14	DT	Q5'	13	DA	H1'	3.06	3.74
14	DT	M  	13	DA	H8	3.13	3.83
14	DT	M  	13	DA	H1'	3.84	4.7
14	DT	Q5'	14	DT	H6	3.77	5.09
14	DT	H3'	14	DT	H1'	2.97	4.01
14	DT	M  	14	DT	H6	2.72	3.32
14	DT	H6	14	DT	H1'	3.28	4.0
14	DT	H2''	14	DT	H1'	1.96	2.4
14	DT	H2''	14	DT	H6	3.28	4.1
15	DA	Q5'	15	DA	H8	3.76	4.6
15	DA	H4'	15	DA	H8	3.96	4.84
15	DA	H2''	15	DA	H8	3.36	4.1
15	DA	H2'	15	DA	H8	2.18	2.66
15	DA	H2'	15	DA	H1'	2.65	3.23
16	DG	Q5'	15	DA	H1'	2.58	3.48
16	DG	H1	6	GAF	HM	3.36	4.26
16	DG	Q5'	16	DG	H1'	3.76	4.6
16	DG	H8	16	DG	H1'	3.45	4.21
16	DG	H4'	16	DG	H1'	2.98	3.64
16	DG	H2''	16	DG	H8	3.06	3.74
16	DG	H2'	16	DG	H8	2.2	2.68
17	DA	Q5'	17	DA	H8	3.09	4.19
17	DA	H4'	17	DA	H8	3.58	4.84
17	DA	H4'	17	DA	H3'	2.02	2.72
17	DA	H3'	17	DA	H8	3.44	4.66
17	DA	H2''	17	DA	H1'	2	2.44
17	DA	H2'	17	DA	H8	1.99	2.43
17	DA	H1'	18	DT	M  	3.08	4.16
18	DT	M  	17	DA	H2''	2.79	3.77
18	DT	M  	17	DA	H8	2.7	3.3
18	DT	H6	17	DA	H2'	3.3	4.04
18	DT	Q5'	18	DT	H2'	3.19	3.89
18	DT	H6	18	DT	H1'	3.17	3.87
18	DT	H3'	18	DT	H1'	3.35	4.09
18	DT	H2''	18	DT	H1'	2.2	2.7
18	DT	H2'	18	DT	H1'	2.47	3.01
18	DT	M  	18	DT	H6	2.51	3.33
18	DT	H4'	18	DT	H6	4.26	5.76
19	DG	H8	18	DT	H2''	2.2	2.88
19	DG	H8	18	DT	H2'	3.34	4.08
19	DG	H8	18	DT	H1'	2.58	3.16
19	DG	H8	19	DG	H1'	3.38	4.12
19	DG	H4'	19	DG	H3'	2.16	2.64
19	DG	H4'	19	DG	H2'	3.39	4.15
19	DG	H4'	19	DG	H1'	2.98	3.64
19	DG	H3'	19	DG	H8	3.88	4.74
19	DG	H3'	19	DG	H2''	2.2	2.7
19	DG	H2''	19	DG	H8	3.27	3.99
19	DG	H2''	19	DG	H1'	2.21	2.71
19	DG	H2'	19	DG	H8	2.31	3.03
20	DT3	M  	19	DG	H8	2.72	3.32
20	DT3	M  	19	DG	H2'	2.77	3.39
20	DT3	H6	19	DG	H3'	3.65	4.93
20	DT3	M  	20	DT3	H6	2.47	3.35
20	DT3	H2'	20	DT3	H3'	1.98	2.68
20	DT3	H6	19	DG	H1'	2.39	2.93
20	DT3	Q5'	20	DT3	H6	3.66	4.48
20	DT3	H2'	20	DT3	M  	5.17	6.33
20	DT3	H2'	20	DT3	H6	2.96	3.62
20	DT3	H2''	20	DT3	H1'	2.03	2.49
20	DT3	H6	20	DT3	H1'	3.03	3.49


Medium quality distance restraints
Base 	Assign Atom  Base   Assign  Atom    dist1  dist2
2	DC	H6	1	DA5	H8	3.6	5.18
2	DC	H6	2	DC	H3'	2.71	3.89
2	DC	H3'	2	DC	H6	2.81	4.05
2	DC	H2''	2	DC	H6	2.5	3.6
3	DA	H8	2	DC	H2''	2.3	3.32
4	DT	M  	3	DA	H3'	3.65	5.25
4	DT	H6	3	DA	H8	3.93	5.65
4	DT	H3'	4	DT	H6	2.81	4.05
5	DC	H3'	5	DC	H6	2.74	3.94
6	GAF	H8A	6	GAF	H8	3.36	4.84
6	GAF	H2''	6	GAF	H8	2.73	3.89
6	GAF	H8	6	GAF	H1'	3.66	5.26
6	GAF	H5B	6	GAF	H8	3.12	4.48
6	GAF	H4'	6	GAF	H5B	2.87	4.13
6	GAF	H3'	6	GAF	H8	4.13	5.95
6	GAF	H2?	15	DA	H1'	3.55	4.87
6	GAF	H2?	15	DA	H1'	4.30	5.30
6	GAF	H2?	15	DA	H2	4.00	5.40
6	GAF	H3?	15	DA	H2	4.07	5.59
8	DT	H6	7	DA	H8	3.6	5.18
8	DT	H3'	8	DT	H6	2.79	4.01
8	DT	H1'	8	DT	H2'	2.04	2.94
9	DC	H6	8	DT	H6	3.39	4.89
9	DC	H6	8	DT	H2'	2.5	3.6
9	DC	H6	9	DC	H3'	2.63	3.79
9	DC	H2'	9	DC	H6	1.95	2.81
10	DT3	H4'	10	DT3	H6	3.27	4.71
11	DA5	H2''	11	DA5	H8	2.47	3.55
11	DA5	H1'	11	DA5	H2'	2	2.88
12	DG	H8	11	DA5	H2'	2.44	3.5
12	DG	H4'	12	DG	H8	3.39	4.87
12	DG	H3'	12	DG	H8	2.88	4.14
13	DA	Q5'	13	DA	H8	3.14	4.52
13	DA	H8	13	DA	H1'	2.67	3.83
13	DA	H3'	13	DA	H8	2.92	4.2
13	DA	H3'	13	DA	H1'	2.62	3.78
13	DA	H2''	13	DA	H8	2.53	3.65
13	DA	H2'	13	DA	H1'	2.02	2.9
14	DT	H2'	14	DT	H6	2.07	2.97! Cannonical value
15	DA	H2	6	GAF	H9	3.84	5.52
15	DA	H2	6	GAF	H8A	4.43	6.37
15	DA	H8	15	DA	H1'	2.63	3.79
15	DA	H3'	15	DA	H1'	2.7	4.18
15	DA	H2''	15	DA	H1'	2.36	3.4
16	DG	Q5'	16	DG	H8	2.7	3.88
16	DG	Q5'	16	DG	H4'	2.25	3.23
16	DG	H4'	16	DG	H8	3.42	4.92
17	DA	H2	4	DT	H3	2.42	3.48
17	DA	H2''	17	DA	H8	2.58	3.72
17	DA	Q5'	17	DA	H3'	3.02	4.36
18	DT	H6	17	DA	H8	3.93	5.65
18	DT	H6	17	DA	H2''	2.36	3.4
18	DT	H3'	18	DT	H6	2.75	3.95
18	DT	H2''	18	DT	H6	2.51	3.61
18	DT	H2'	18	DT	H6	2.05	2.95
18	DT	Q5'	18	DT	H6	3.03	4.41
19	DG	Q5'	19	DG	H8	3.3	4.76
19	DG	H3'	19	DG	H2''	2.52	3.16
20	DT3	H6	19	DG	H8	3.41	4.91
20	DT3	H6	19	DG	H2'	2.53	3.63
20	DT3	H3'	20	DT3	H1'	2.62	3.78
Poor distance restraints
Base 	Assign Atom  Base   Assign  Atom    dist1  dist2
1	DA5	H3'	1	DA5	H1'	3.38	4.34
1	DA5	H2''	1	DA5	H4'	2.65	4.05
1	DA5	H8	1	DA5	H1'	2.2	3.66
1	DA5	H2'	1	DA5	H1'	1.69	2.81
1	DA5	H2	1	DA5	H1'	2.74	4.56
2	DC	H5	1	DA5	H8	2.13	3.55
2	DC	H2'	2	DC	H5	2.5	4.16
2	DC	H3'	2	DC	H2''	1.58	2.98
3	DA	H2''	3	DA	H8	2.17	3.33
3	DA	H4'	3	DA	H8	2.78	4.64
3	DA	H3'	3	DA	H8	2.71	4.53
4	DT	H6	3	DA	H2''	2.24	3.44
4	DT	M	3	DA	H5'	5.24	6.44
4	DT	H2'	4	DT	H6	2.19	3.65
4	DT	H2''	4	DT	H6	2.56	3.8
4	DT	H1'	4	DT	H3'	1.92	3.92
5	DC	H5	4	DT	H6	3.22	4.6
5	DC	H1'	5	DC	H3'	2.62	3.98
5	DC	H1'	5	DC	H2'	2.16	3.1
5	DC	H4'	5	DC	H3'	2.36	3.26
5	DC	H2'	5	DC	H5	2.61	4.35
5	DC	H1'	6	GAF	H6A	3.24	5.4
6	GAF	H5B	5	DC	H1'	2.31	3.55
6	GAF	H5B	5	DC	H2'	1.99	3.33
6	GAF	H4'	6	GAF	HM	3.41	5.69
6	GAF	H3A	6	GAF	HM	3.81	6.35
6	GAF	H5B	6	GAF	H9A	4.15	6.35
6	GAF	H4'	6	GAF	H1'	2.38	3.64
7	DA	H2''	7	DA	H8	2.56	3.66
7	DA	H4'	7	DA	H1'	3.59	5.25
8	DT	H6	7	DA	H1'	2.86	4.76
8	DT	H2'	8	DT	H6	2.24	3.74
8	DT	H2''	8	DT	H6	2.35	3.59
8	DT	H1'	9	DC	H5	2.46	3.78
9	DC	H2'	9	DC	H1'	1.85	2.83
9	DC	Q5'	9	DC	H1'	2.87	4.79
9	DC	H4'	9	DC	H6	2.85	4.27
9	DC	H4'	9	DC	H2'	2.31	3.85
9	DC	H3'	9	DC	H6	2.26	3.78
9	DC	H2'	9	DC	H5	2.56	4.26
10	DT3	M	9	DC	H5	2.5	4.18
10	DT3	H6	9	DC	H3'	3.02	4.62
10	DT3	H1'	10	DT3	H6	2.38	3.54
10	DT3	H4'	10	DT3	H3'	2.01	2.81
10	DT3	H3'	10	DT3	M	3.8	6.32
10	DT3	H3'	10	DT3	H6	2.31	3.85
11	DA5	H1'	11	DA5	H2	2.76	4.6
11	DA5	H1'	11	DA5	H8	2.42	3.7
12	DG	H3'	12	DG	H2'	1.47	2.45
12	DG	H4'	12	DG	H2'	2.24	3.75
13	DA	H2	13	DA	H1'	2.77	4.61
14	DT	H6	13	DA	H2'	2.21	3.39
14	DT	H4'	14	DT	H6	2.84	4.34
14	DT	H3'	14	DT	H6	2.54	3.9
15	DA	H8	14	DT	H6	4.05	5.40
15	DA	H8	15	DA	H3'	3.94	4.98
17	DA	H8	16	DG	H1'	2.95	4.53
17	DA	H4'	17	DA	H1'	2.09	3.49
17	DA	H2'	17	DA	H1'	1.7	2.84
18	DT	H6	17	DA	H1'	2.64	4.04
18	DT	H1'	17	DA	H2	3.29	4.87
18	DT	H2'	18	DT	M	3.26	4.84
19	DG	H4'	19	DG	H2''	2.05	3.74
19	DG	H4'	19	DG	H8	3.03	4.65
19	DG	H2'	19	DG	H1'	1.86	2.84
20	DT3	H6	19	DG	H2''	2.04	3.36
20	DT3	H4'	20	DT3	H3'	1.21	2.95
20	DT3	H3'	20	DT3	H6	2.47	3.77
20	DT3	H4'	20	DT3	H6	3.06	4.68
Empirical Base pair restraints
Base 	Assign Atom  Base   Assign  Atom    dist1  dist2
1	ADE	N6	20	THY	O4	2.85	3.05
1	ADE	N1	20	THY	N3	2.72	2.92
1	ADE	N1	20	THY	O4	3.53	3.73
2	CYT	N4	19	GUA	O6	2.81	3.01
2	CYT	N3	19	GUA	N1	2.85	3.05
2	CYT	O2	19	GUA	N2	2.76	2.96
2	CYT	N3	19	GUA	N2	3.55	3.75
2	CYT	O2	19	GUA	O6	5.32	5.52
3	ADE	N6	18	THY	O4	2.85	3.05
3	ADE	N1	18	THY	N3	2.72	2.92
3	ADE	N1	18	THY	O4	3.53	3.73
4	THY	O4	17	ADE	N6	2.85	3.05
4	THY	N3	17	ADE	N1	2.72	2.92
4	THY	O4	17	ADE	N1	3.53	3.73
5	CYT	N4	16	GUA	O6	2.81	3.16
5	CYT	N3	16	GUA	N1	2.85	3.2
5	CYT	O2	16	GUA	N2	2.76	3.11
5	CYT	N3	16	GUA	N2	3.55	3.9
5	CYT	O2	16	GUA	O6	5.32	5.67
7	ADE	N6	14	THY	O4	2.85	3.2
7	ADE	N1	14	THY	N3	2.72	3.07
7	ADE	N1	14	THY	O4	3.53	3.88
8	THY	O4	13	ADE	N6	2.85	3.05
8	THY	N3	13	ADE	N1	2.72	2.92
8	THY	O4	13	ADE	N1	3.53	3.73
9	CYT	N4	12	GUA	O6	2.81	3.01
9	CYT	N3	12	GUA	N1	2.85	3.05
9	CYT	O2	12	GUA	N2	2.76	2.96
9	CYT	N3	12	GUA	N2	3.55	3.75
9	CYT	O2	12	GUA	O6	5.32	5.52
10	THY	O4	11	ADE	N6	2.85	3.05
10	THY	N3	11	ADE	N1	2.72	2.92
10	THY	O4	11	ADE	N1	3.53	3.73

Sugar Pucker restraints (pseudo rotation angles) derived from DQF-COSY
Base 	Assign Angle  lower    upper
1	ADE	PPA	110 	 150
2	CYT	PPA	135 	 170
3	ADE	PPA	 90 	 130
4	THY	PPA	135  	 170
5	CYT	PPA	125  	 150
7	ADE	PPA	130  	 150
8	THY	PPA	 90  	 130
9	CYT	PPA	 90  	 125
12	GUA	PPA	145  	 175
13	ADE	PPA	130  	 170
14	THY	PPA	100  	 120
16	GUA	PPA	140  	 163
17	ADE	PPA	100  	 120
18	THY	PPA	130  	 150
19	GUA	PPA	140  	 180

Empirical Torsion angle restraints
Base 	Assign  Angle            lower    upper
2	CYT	ALPHA	-95  	-25
3	ADE	ALPHA	-95  	-25
4	THY	ALPHA	-95  	-25
5	CYT	ALPHA	-95  	-25
6	GAF	ALPHA	-95  	-25
7	ADE	ALPHA	-95  	-25
8	THY	ALPHA	-95  	-25
9	CYT	ALPHA	-95  	-25
10	THY	ALPHA	-95  	-25
12	GUA	ALPHA	-95  	-25
13	ADE	ALPHA	-95  	-25
14	THY	ALPHA	-95  	-25
15	ADE	ALPHA	-95  	-25
16	GUA	ALPHA	-95  	-25
17	ADE	ALPHA	-95  	-25
18	THY	ALPHA	-95  	-25
19	GUA	ALPHA	-95  	-25
20	THY	ALPHA	-95  	-25
Base 	Assign  Angle            lower    upper
2	CYT	BETA		-220	-140
3	ADE	BETA		-220	-140
4	THY	BETA		-220	-140
5	CYT	BETA		-220	-140
6	GAF	BETA		-220	-140
7	ADE	BETA		-220	-140
8	THY	BETA		-220	-140
9	CYT	BETA		-220	-140
10	THY	BETA		-220	-140
12	GUA	BETA		-220	-140
13	ADE	BETA		-220	-140
14        THY	BETA		-220	-140
15	ADE	BETA		-220	-140
16	GUA	BETA		-220	-140
17	ADE	BETA		-220	-140
18	THY	BETA		-220	-140
19	GUA	BETA		-220	-140
20	THY	BETA		-220	-140
Base 	Assign  Angle            lower    upper
1	ADE	GAMMA	20	100
2	CYT	GAMMA	20	100
3	ADE	GAMMA	20	100
4	THY	GAMMA	20	100
5	CYT	GAMMA	20	100
6	GAF	GAMMA	20	100
7	ADE	GAMMA	20	100
8	THY	GAMMA	20	100
9	CYT	GAMMA	20	100
10	THY	GAMMA	20	100
11       ADE	GAMMA	20	100
12	GUA	GAMMA	20	100
13	ADE	GAMMA	20	100
14	THY	GAMMA	20	100
15	ADE	GAMMA	20	100
16	GUA	GAMMA	20	100
17	ADE	GAMMA	20	100
18	THY	GAMMA	20	100
19	GUA	GAMMA	20	100
20	THY	GAMMA	20	100
Base 	Assign  Angle            lower    upper
1	ADE	ZETA		-150	-105
2	CYT	ZETA		-150	-105
3	ADE	ZETA		-150	-105
4	THY	ZETA		-150	-105
5	CYT	ZETA		-170	-85
6	GAF	ZETA		-170	-85
7	ADE	ZETA		-150	-100
8	THY	ZETA		-150	-100
9	CYT	ZETA		-150	-100
12	GUA	ZETA		-150	-100
13	ADE	ZETA		-150	-100
14	THY	ZETA		-130	-80
15	ADE	ZETA		-145	-80
16	GUA	ZETA		-150	-100
17	ADE	ZETA		-150	-100
18	THY	ZETA		-150	-100
19	GUA	ZETA		-150	-100
Base 	Assign  Angle            lower    upper
2	CYT	EPSLN	 130 	 200
3	ADE	EPSLN	 130	 200
4	THY	EPSLN	 130	 200
5	CYT	EPSLN	 130	 200
6	GAF	EPSLN	 120	 250
7	ADE	EPSLN	 130	 200
8	THY	EPSLN	 130	 200
9	CYT	EPSLN	 130	 200
12	GUA	EPSLN	 130	 200
13	ADE	EPSLN	 130	 200
14	THY	EPSLN	 140	 225
15	ADE	EPSLN	 150	 280
16	GUA	EPSLN	 110	 230
17	ADE	EPSLN	 120	 220
18	THY	EPSLN	 130	 200
19	GUA	EPSLN	 130	 200




  Entry H atom name         Submitted Coord H atom name
    1   1H5*    A   1          1H5*        A   1 189.216 120.013  16.943
    2   2H5*    A   1          2H5*        A   1 189.446 120.995  15.485
    3    H4*    A   1           H4*        A   1 191.721 119.667  17.033
    4    H3*    A   1           H3*        A   1 190.388 121.728  18.175
    5    H1*    A   1           H1*        A   1 193.202 122.639  15.644
    6    H8     A   1           H8         A   1 189.643 123.125  14.119
    7   1H6     A   1          1H6         A   1 192.852 124.116   8.839
    8   2H6     A   1          2H6         A   1 191.280 124.421   9.595
    9    H2     A   1           H2         A   1 195.675 122.884  11.882
   10    H5T    A   1           H5T        A   1 189.614 119.183  14.397
   11   1H2*    A   1          1H2*        A   1 190.270 123.114  16.258
   12   2H2*    A   1          2H2*        A   1 191.716 123.798  17.038
   13   1H5*    C   2          1H5*        C   2 195.190 122.158  18.162
   14   2H5*    C   2          2H5*        C   2 195.708 123.087  19.572
   15    H4*    C   2           H4*        C   2 197.065 123.490  17.540
   16    H3*    C   2           H3*        C   2 196.265 125.535  19.262
   17    H1*    C   2           H1*        C   2 196.566 125.725  15.580
   18   1H4     C   2          1H4         C   2 192.016 126.956  11.392
   19   2H4     C   2          2H4         C   2 190.711 126.724  12.568
   20    H5     C   2           H5         C   2 191.170 126.167  14.911
   21    H6     C   2           H6         C   2 192.950 125.603  16.490
   22   1H2*    C   2          1H2*        C   2 194.523 126.248  17.804
   23   2H2*    C   2          2H2*        C   2 195.844 127.320  17.268
   24   1H5*    A   3          1H5*        A   3 199.326 126.206  15.390
   25   2H5*    A   3          2H5*        A   3 200.635 126.865  16.383
   26    H4*    A   3           H4*        A   3 200.954 127.652  14.167
   27    H3*    A   3           H3*        A   3 200.932 129.406  16.274
   28    H1*    A   3           H1*        A   3 198.984 130.209  13.030
   29    H8     A   3           H8         A   3 196.650 128.822  15.839
   30   1H6     A   3          1H6         A   3 192.181 130.116  11.619
   31   2H6     A   3          2H6         A   3 192.426 129.522  13.279
   32    H2     A   3           H2         A   3 195.980 131.265   9.919
   33   1H2*    A   3          1H2*        A   3 198.671 130.076  16.044
   34   2H2*    A   3          2H2*        A   3 199.443 131.332  15.054
   35   1H5*    T   4          1H5*        T   4 200.836 131.006  11.951
   36   2H5*    T   4          2H5*        T   4 202.353 131.915  11.796
   37    H4*    T   4           H4*        T   4 200.838 133.019  10.361
   38    H3*    T   4           H3*        T   4 201.807 134.410  12.658
   39   1H2*    T   4          1H2*        T   4 199.761 134.644  13.696
   40   2H2*    T   4          2H2*        T   4 199.567 136.007  12.562
   41    H1*    T   4           H1*        T   4 198.406 134.681  10.965
   42    H3     T   4           H3         T   4 194.155 133.761  12.034
   43   1H5M    T   4          1H5M        T   4 196.916 131.730  16.071
   44   2H5M    T   4          2H5M        T   4 195.273 132.310  16.370
   45   3H5M    T   4          3H5M        T   4 196.662 133.382  16.653
   46    H6     T   4           H6         T   4 198.290 133.276  14.457
   47   1H5*    C   5          1H5*        C   5 200.266 136.662   8.878
   48   2H5*    C   5          2H5*        C   5 201.171 138.173   8.662
   49    H4*    C   5           H4*        C   5 198.887 138.627   8.051
   50    H3*    C   5           H3*        C   5 199.698 139.726  10.721
   51    H1*    C   5           H1*        C   5 196.252 138.567   9.182
   52   1H4     C   5          1H4         C   5 194.903 136.154  15.253
   53   2H4     C   5          2H4         C   5 193.382 136.246  14.369
   54    H5     C   5           H5         C   5 197.028 136.762  14.274
   55    H6     C   5           H6         C   5 198.104 137.673  12.253
   56   1H2*    C   5          1H2*        C   5 197.594 139.986  11.443
   57   2H2*    C   5          2H2*        C   5 197.015 140.608   9.883
   58    H1*    X   6           H1*        X   6 193.935 144.663  10.506
   59   1H2*    X   6          1H2*        X   6 196.606 145.105  11.933
   60   2H2*    X   6          2H2*        X   6 195.334 146.325  11.622
   61    H3*    X   6           H3*        X   6 197.356 145.844   9.812
   62    H4*    X   6           H4*        X   6 195.534 144.051   8.485
   63   1H5*    X   6          1H5*        X   6 197.204 142.421   8.378
   64   2H5*    X   6          2H5*        X   6 197.985 143.990   8.188
   65    H8     X   6           H8         X   6 196.149 143.060  13.234
   66    H1     X   6           H1         X   6 189.893 143.629  14.718
   67   1H2     X   6          H21         X   6 189.692 144.872  11.397
   68   2H2     X   6          H22         X   6 188.778 144.474  12.822
   69   1H2A    X   6          1H2A        X   6 187.010 140.112  12.184
   70   2H2A    X   6          2H2A        X   6 187.461 141.665  12.920
   71   1H3     X   6          1H3         X   6 189.059 139.899  11.169
   72   2H3     X   6          2H3         X   6 189.315 141.625  11.599
   73   1HM     X   6          HM1         X   6 192.697 141.800   9.191
   74   2HM     X   6          HM2         X   6 191.288 140.949   8.522
   75   3HM     X   6          HM3         X   6 192.698 140.022   9.068
   76    H5B    X   6           H5B        X   6 194.194 140.868  10.811
   77    H6A    X   6           H6A        X   6 196.681 139.479  14.649
   78    H8A    X   6           H8A        X   6 195.256 142.780  16.434
   79    HO9    X   6           HO9        X   6 195.836 140.199  17.154
   80    H9     X   6           H9         X   6 193.297 141.070  16.345
   81    H9A    X   6           H9A        X   6 194.584 138.795  15.533
   82   1H5*    A   7          1H5*        A   7 192.560 146.233   8.911
   83   2H5*    A   7          2H5*        A   7 192.766 147.682   7.918
   84    H4*    A   7           H4*        A   7 190.495 147.596   8.618
   85    H3*    A   7           H3*        A   7 192.048 149.851   8.991
   86    H1*    A   7           H1*        A   7 189.687 148.508  11.823
   87    H8     A   7           H8         A   7 193.505 147.832  12.320
   88   1H6     A   7          1H6         A   7 193.099 145.936  16.882
   89   2H6     A   7          2H6         A   7 191.659 145.512  17.843
   90    H2     A   7           H2         A   7 188.114 146.718  15.675
   91   1H2*    A   7          1H2*        A   7 192.463 149.583  11.261
   92   2H2*    A   7          2H2*        A   7 190.926 150.462  11.416
   93   1H5*    T   8          1H5*        T   8 187.821 149.525  10.374
   94   2H5*    T   8          2H5*        T   8 186.845 150.805   9.633
   95    H4*    T   8           H4*        T   8 185.784 150.225  11.675
   96    H3*    T   8           H3*        T   8 186.780 152.890  11.407
   97   1H2*    T   8          1H2*        T   8 188.366 152.674  13.086
   98   2H2*    T   8          2H2*        T   8 186.986 153.040  14.144
   99    H1*    T   8           H1*        T   8 186.479 150.709  14.487
  100    H3     T   8           H3         T   8 189.279 149.225  17.691
  101   1H5M    T   8          1H5M        T   8 192.414 152.055  14.628
  102   2H5M    T   8          2H5M        T   8 192.453 150.588  13.632
  103   3H5M    T   8          3H5M        T   8 193.104 150.553  15.281
  104    H6     T   8           H6         T   8 190.017 151.367  13.439
  105   1H5*    C   9          1H5*        C   9 183.732 151.384  14.637
  106   2H5*    C   9          2H5*        C   9 182.409 152.555  14.525
  107    H4*    C   9           H4*        C   9 182.328 151.644  16.702
  108    H3*    C   9           H3*        C   9 182.653 154.414  16.404
  109    H1*    C   9           H1*        C   9 184.342 152.241  19.109
  110   1H4     C   9          1H4         C   9 190.669 152.142  19.410
  111   2H4     C   9          2H4         C   9 190.854 152.952  17.848
  112    H5     C   9           H5         C   9 188.945 153.351  16.387
  113    H6     C   9           H6         C   9 186.495 153.271  16.265
  114   1H2*    C   9          1H2*        C   9 184.875 154.467  17.080
  115   2H2*    C   9          2H2*        C   9 184.129 154.580  18.684
  116   1H5*    T  10          1H5*        T  10 182.339 152.537  20.494
  117   2H5*    T  10          2H5*        T  10 181.198 153.371  21.566
  118    H4*    T  10           H4*        T  10 183.160 152.683  22.847
  119    H3*    T  10           H3*        T  10 182.328 155.449  22.665
  120   1H2*    T  10          1H2*        T  10 184.319 156.130  21.684
  121   2H2*    T  10          2H2*        T  10 184.873 156.161  23.393
  122    H1*    T  10           H1*        T  10 185.651 153.865  23.245
  123    H3     T  10           H3         T  10 189.857 154.672  21.900
  124   1H5M    T  10          1H5M        T  10 186.469 156.456  18.000
  125   2H5M    T  10          2H5M        T  10 187.972 155.676  17.479
  126   3H5M    T  10          3H5M        T  10 188.025 157.271  18.248
  127    H6     T  10           H6         T  10 185.575 155.485  19.879
  128    H3T    T  10           H3T        T  10 182.268 154.442  24.651
  129   1H5*    A  11          1H5*        A  11 196.704 153.467  30.081
  130   2H5*    A  11          2H5*        A  11 197.281 154.109  28.520
  131    H4*    A  11           H4*        A  11 194.549 152.844  29.007
  132    H3*    A  11           H3*        A  11 197.108 151.633  28.029
  133    H1*    A  11           H1*        A  11 193.541 152.289  26.737
  134    H8     A  11           H8         A  11 196.436 152.766  24.147
  135   1H6     A  11          1H6         A  11 193.525 154.689  20.604
  136   2H6     A  11          2H6         A  11 191.807 155.138  20.635
  137    H2     A  11           H2         A  11 190.176 154.191  24.536
  138    H5T    A  11           H5T        A  11 195.240 155.360  28.576
  139   1H2*    A  11          1H2*        A  11 196.324 151.373  25.938
  140   2H2*    A  11          2H2*        A  11 194.944 150.433  26.542
  141   1H5*    G  12          1H5*        G  12 193.114 150.120  29.565
  142   2H5*    G  12          2H5*        G  12 193.112 148.437  30.106
  143    H4*    G  12           H4*        G  12 190.922 149.079  29.300
  144    H3*    G  12           H3*        G  12 192.248 146.773  28.337
  145    H1*    G  12           H1*        G  12 189.881 149.067  26.459
  146    H8     G  12           H8         G  12 193.505 149.606  25.195
  147    H1     G  12           H1         G  12 188.937 151.415  21.046
  148   1H2     G  12          1H2         G  12 186.832 150.232  23.523
  149   2H2     G  12          2H2         G  12 186.929 150.915  21.882
  150   1H2*    G  12          1H2*        G  12 192.605 147.693  26.207
  151   2H2*    G  12          2H2*        G  12 191.002 146.979  25.919
  152   1H5*    A  13          1H5*        A  13 187.944 148.260  27.042
  153   2H5*    A  13          2H5*        A  13 187.110 147.017  27.984
  154    H4*    A  13           H4*        A  13 185.571 147.722  26.349
  155    H3*    A  13           H3*        A  13 186.256 145.062  26.510
  156    H1*    A  13           H1*        A  13 186.029 146.873  23.067
  157    H8     A  13           H8         A  13 189.683 146.292  24.313
  158   1H6     A  13          1H6         A  13 191.884 148.087  20.307
  159   2H6     A  13          2H6         A  13 191.264 148.775  18.797
  160    H2     A  13           H2         A  13 186.886 148.766  19.064
  161   1H2*    A  13          1H2*        A  13 187.776 145.024  24.719
  162   2H2*    A  13          2H2*        A  13 186.292 144.655  23.810
  163   1H5*    T  14          1H5*        T  14 183.201 146.242  23.261
  164   2H5*    T  14          2H5*        T  14 181.930 145.030  23.010
  165    H4*    T  14           H4*        T  14 182.762 145.838  20.855
  166    H3*    T  14           H3*        T  14 183.296 142.999  21.613
  167   1H2*    T  14          1H2*        T  14 185.088 142.847  20.281
  168   2H2*    T  14          2H2*        T  14 184.145 143.418  18.871
  169    H1*    T  14           H1*        T  14 184.748 145.643  19.189
  170    H3     T  14           H3         T  14 189.058 145.535  17.766
  171   1H5M    T  14          1H5M        T  14 190.481 143.941  21.971
  172   2H5M    T  14          2H5M        T  14 189.512 142.463  21.795
  173   3H5M    T  14          3H5M        T  14 188.962 143.763  22.865
  174    H6     T  14           H6         T  14 186.846 143.970  21.752
  175   1H5*    A  15          1H5*        A  15 181.583 143.510  17.337
  176   2H5*    A  15          2H5*        A  15 180.564 142.137  16.875
  177    H4*    A  15           H4*        A  15 182.362 142.826  15.206
  178    H3*    A  15           H3*        A  15 181.508 140.280  15.465
  179    H1*    A  15           H1*        A  15 185.263 140.991  15.805
  180    H8     A  15           H8         A  15 183.711 140.121  19.269
  181   1H6     A  15          1H6         A  15 189.702 140.083  20.885
  182   2H6     A  15          2H6         A  15 188.088 139.558  21.438
  183    H2     A  15           H2         A  15 189.464 142.084  17.124
  184   1H2*    A  15          1H2*        A  15 182.938 139.685  17.268
  185   2H2*    A  15          2H2*        A  15 183.897 139.086  15.881
  186   1H5*    G  16          1H5*        G  16 183.681 136.997  13.350
  187   2H5*    G  16          2H5*        G  16 184.417 138.584  13.530
  188    H4*    G  16           H4*        G  16 183.969 138.660  10.855
  189    H3*    G  16           H3*        G  16 183.244 136.046  11.091
  190    H1*    G  16           H1*        G  16 186.923 136.884  10.455
  191    H8     G  16           H8         G  16 186.397 136.127  14.267
  192    H1     G  16           H1         G  16 192.487 136.862  12.281
  193   1H2     G  16          1H2         G  16 192.490 137.614  10.161
  194   2H2     G  16          2H2         G  16 190.921 137.748   9.338
  195   1H2*    G  16          1H2*        G  16 185.141 135.387  12.408
  196   2H2*    G  16          2H2*        G  16 185.697 134.905  10.781
  197   1H5*    A  17          1H5*        A  17 186.184 137.229   7.399
  198   2H5*    A  17          2H5*        A  17 185.406 136.392   6.049
  199    H4*    A  17           H4*        A  17 187.755 136.713   5.595
  200    H3*    A  17           H3*        A  17 186.498 134.220   5.325
  201    H1*    A  17           H1*        A  17 190.092 134.751   6.741
  202    H8     A  17           H8         A  17 187.405 133.760   9.394
  203   1H6     A  17          1H6         A  17 192.283 133.328  13.281
  204   2H6     A  17          2H6         A  17 190.532 133.134  13.121
  205    H2     A  17           H2         A  17 193.784 134.669   9.374
  206   1H2*    A  17          1H2*        A  17 187.500 133.211   7.157
  207   2H2*    A  17          2H2*        A  17 188.811 132.905   5.992
  208   1H5*    T  18          1H5*        T  18 190.824 135.168   4.290
  209   2H5*    T  18          2H5*        T  18 190.984 134.844   2.556
  210    H4*    T  18           H4*        T  18 193.160 134.652   3.513
  211    H3*    T  18           H3*        T  18 192.094 132.488   2.116
  212   1H2*    T  18          1H2*        T  18 191.519 131.250   4.016
  213   2H2*    T  18          2H2*        T  18 193.158 130.612   3.791
  214    H1*    T  18           H1*        T  18 194.131 132.192   5.290
  215    H3     T  18           H3         T  18 193.459 131.030   9.615
  216   1H5M    T  18          1H5M        T  18 189.105 129.420   8.186
  217   2H5M    T  18          2H5M        T  18 188.681 130.680   7.013
  218   3H5M    T  18          3H5M        T  18 188.729 131.060   8.748
  219    H6     T  18           H6         T  18 190.504 131.410   5.828
  220   1H5*    G  19          1H5*        G  19 196.306 132.591   4.051
  221   2H5*    G  19          2H5*        G  19 197.428 132.067   2.786
  222    H4*    G  19           H4*        G  19 198.392 131.577   4.930
  223    H3*    G  19           H3*        G  19 198.070 129.616   2.939
  224    H1*    G  19           H1*        G  19 197.777 129.098   6.723
  225    H8     G  19           H8         G  19 194.247 129.091   5.086
  226    H1     G  19           H1         G  19 194.438 126.834  11.128
  227   1H2     G  19          1H2         G  19 197.777 127.669  10.870
  228   2H2     G  19          2H2         G  19 196.552 126.876  11.878
  229   1H2*    G  19          1H2*        G  19 196.381 128.454   4.082
  230   2H2*    G  19          2H2*        G  19 197.804 127.639   4.798
  231   1H5*    T  20          1H5*        T  20 200.669 128.620   6.692
  232   2H5*    T  20          2H5*        T  20 202.149 127.795   6.174
  233    H4*    T  20           H4*        T  20 201.419 126.723   8.198
  234    H3*    T  20           H3*        T  20 200.612 125.057   5.780
  235   1H2*    T  20          1H2*        T  20 199.692 123.496   7.225
  236   2H2*    T  20          2H2*        T  20 200.764 123.958   8.578
  237    H1*    T  20           H1*        T  20 199.242 125.407   9.373
  238    H3     T  20           H3         T  20 195.198 123.464   9.384
  239   1H5M    T  20          1H5M        T  20 194.356 124.663   4.954
  240   2H5M    T  20          2H5M        T  20 195.989 124.923   4.316
  241   3H5M    T  20          3H5M        T  20 195.093 126.269   5.056
  242    H6     T  20           H6         T  20 197.753 125.752   6.010
  243    H3T    T  20           H3T        T  20 202.842 125.122   6.110