*HEADER   DEOXYRIBONUCLEIC ACID                   24-JUN-96   1BUF    
*TITLE    SELF-COMPLEMENTARY DNA 5'-D(CAATTG)2, NMR, MINIMIZED        
*TITLE   2 AVERAGE STRUCTURE                                          
*COMPND   MOL_ID: 1;                                                  
*COMPND  2 MOLECULE: DNA (5'-D(CAATTG)-3')2;                          
*COMPND  3 CHAIN: A, B;                                               
*COMPND  4 ENGINEERED: YES                                            
*SOURCE   MOL_ID: 1;                                                  
*SOURCE  2 SYNTHETIC: YES                                             
*KEYWDS   DEOXYRIBONUCLEIC ACID, DNA                                  
*EXPDTA   NMR, MINIMIZED AVERAGE STRUCTURE                            
*AUTHOR   S.L.LAM,S.C.F.AU-YEUNG                                      
*REVDAT  1   27-JAN-97 1BUF    0                                      


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RESTRAINT FILE:

# d(CAATTG)2
# distance constraint number   1
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 0.011, r2 = 4.211, r3 = 4.386, r4 = 6.386,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number   2
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.020, r2 = 3.020, r3 = 3.220, r4 = 5.220,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number   3
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.003, r2 = 3.503, r3 = 3.690, r4 = 5.690,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number   4
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.092, r2 = 2.492, r3 = 2.592, r4 = 4.592,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number   5
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.085, r2 = 2.585, r3 = 2.685, r4 = 4.685,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number   6
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.067, r2 = 2.567, r3 = 2.667, r4 = 4.667,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number   7
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.029, r2 = 2.829, r3 = 3.217, r4 = 5.217,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number   8
 &rst  iat =  4,  2, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.093, r2 = 3.393, r3 = 3.597, r4 = 5.597,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number   9
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.005, r2 = 2.705, r3 = 2.805, r4 = 4.805,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  10
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 0.051, r2 = 3.851, r3 = 3.959, r4 = 5.959,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  11
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.037, r2 = 2.637, r3 = 3.057, r4 = 5.057,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  12
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.035, r2 = 2.235, r3 = 2.335, r4 = 4.335,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  13
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.070, r2 = 2.370, r3 = 2.507, r4 = 4.507,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  14
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 0.092, r2 = 3.092, r3 = 3.192, r4 = 5.192,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  15
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.003, r2 = 2.903, r3 = 3.003, r4 = 5.003,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  16
 &rst  iat =  6,  4, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.027, r2 = 2.927, r3 = 3.213, r4 = 5.213,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  17
 &rst  iat =  6,  4, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.042, r2 = 2.742, r3 = 3.468, r4 = 5.468,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  18
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.007, r2 = 3.507, r3 = 3.653, r4 = 5.653,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  19
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.046, r2 = 2.746, r3 = 2.857, r4 = 4.857,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  20
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.049, r2 = 2.649, r3 = 2.857, r4 = 4.857,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  21
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.085, r2 = 2.085, r3 = 2.185, r4 = 4.185,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  22
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.073, r2 = 2.173, r3 = 2.273, r4 = 4.273,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  23
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.030, r2 = 2.330, r3 = 2.430, r4 = 4.430,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  24
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.070, r2 = 2.770, r3 = 2.970, r4 = 4.970,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  25
 &rst  iat =  8,  6, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 0.017, r2 = 2.817, r3 = 2.953, r4 = 4.953,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  26
 &rst  iat =  8,  6, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.073, r2 = 2.373, r3 = 2.473, r4 = 4.473,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  27
 &rst  iat = 109 ,  90,
       r1 = 0.022, r2 = 3.422, r3 = 4.044, r4 = 6.044,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  28
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.065, r2 = 2.465, r3 = 2.665, r4 = 4.665,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  29
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.067, r2 = 3.267, r3 = 3.699, r4 = 5.699,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  30
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.045, r2 = 2.045, r3 = 2.145, r4 = 4.145,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  31
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.072, r2 = 2.072, r3 = 2.172, r4 = 4.172,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  32
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.054, r2 = 3.054, r3 = 3.436, r4 = 5.436,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  33
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.064, r2 = 2.664, r3 = 2.873, r4 = 4.873,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  34
 &rst  iat = 10,  8, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.007, r2 = 2.407, r3 = 2.507, r4 = 4.507,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  35
# distance constraint number  36
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.015, r2 = 2.215, r3 = 2.315, r4 = 4.315,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  37
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.019, r2 = 2.619, r3 = 2.994, r4 = 4.994,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  38
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.076, r2 = 3.076, r3 = 3.200, r4 = 5.200,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  39
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.068, r2 = 2.868, r3 = 2.968, r4 = 4.968,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  40
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.000, r2 = 2.800, r3 = 2.900, r4 = 4.900,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  41
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.052, r2 = 3.152, r3 = 3.395, r4 = 5.395,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  42
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.058, r2 = 2.358, r3 = 2.458, r4 = 4.458,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  43
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.008, r2 = 2.408, r3 = 2.508, r4 = 4.508,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  44
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.078, r2 = 2.178, r3 = 2.278, r4 = 4.278,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  45
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.097, r2 = 2.497, r3 = 2.663, r4 = 4.663,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  46
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 0.011, r2 = 4.211, r3 = 4.386, r4 = 6.386,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number  47
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.020, r2 = 3.020, r3 = 3.220, r4 = 5.220,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  48
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.003, r2 = 3.503, r3 = 3.690, r4 = 5.690,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  49
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.092, r2 = 2.492, r3 = 2.592, r4 = 4.592,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  50
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.085, r2 = 2.585, r3 = 2.685, r4 = 4.685,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  51
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.067, r2 = 2.567, r3 = 2.667, r4 = 4.667,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  52
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.029, r2 = 2.829, r3 = 3.217, r4 = 5.217,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  53
 &rst  iat = 17, 15, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.093, r2 = 3.393, r3 = 3.597, r4 = 5.597,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  54
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.005, r2 = 2.705, r3 = 2.805, r4 = 4.805,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  55
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 0.051, r2 = 3.851, r3 = 3.959, r4 = 5.959,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  56
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.037, r2 = 2.637, r3 = 3.057, r4 = 5.057,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  57
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.035, r2 = 2.235, r3 = 2.335, r4 = 4.335,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  58
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.070, r2 = 2.370, r3 = 2.507, r4 = 4.507,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  59
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 0.092, r2 = 3.092, r3 = 3.192, r4 = 5.192,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  60
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.003, r2 = 2.903, r3 = 3.003, r4 = 5.003,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  61
 &rst  iat = 19, 17, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.027, r2 = 2.927, r3 = 3.213, r4 = 5.213,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  62
 &rst  iat = 19, 17, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.042, r2 = 2.742, r3 = 3.468, r4 = 5.468,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  63
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.007, r2 = 3.507, r3 = 3.653, r4 = 5.653,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  64
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.046, r2 = 2.746, r3 = 2.857, r4 = 4.857,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  65
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.049, r2 = 2.649, r3 = 2.857, r4 = 4.857,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  66
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.085, r2 = 2.085, r3 = 2.185, r4 = 4.185,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  67
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.073, r2 = 2.173, r3 = 2.273, r4 = 4.273,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  68
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.030, r2 = 2.330, r3 = 2.430, r4 = 4.430,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  69
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.070, r2 = 2.770, r3 = 2.970, r4 = 4.970,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  70
 &rst  iat = 21, 19, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 0.017, r2 = 2.817, r3 = 2.953, r4 = 4.953,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  71
 &rst  iat = 21, 19, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.073, r2 = 2.373, r3 = 2.473, r4 = 4.473,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  72
 &rst  iat = 299 , 280,
       r1 = 0.025, r2 = 3.425, r3 = 4.045, r4 = 6.045,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  73
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.065, r2 = 2.465, r3 = 2.665, r4 = 4.665,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  74
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.067, r2 = 3.267, r3 = 3.699, r4 = 5.699,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  75
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.045, r2 = 2.045, r3 = 2.145, r4 = 4.145,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  76
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.072, r2 = 2.072, r3 = 2.172, r4 = 4.172,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  77
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.054, r2 = 3.054, r3 = 3.436, r4 = 5.436,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  78
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.064, r2 = 2.664, r3 = 2.873, r4 = 4.873,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  79
 &rst  iat = 23, 21, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.007, r2 = 2.407, r3 = 2.507, r4 = 4.507,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  80
# distance constraint number  81
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.015, r2 = 2.215, r3 = 2.315, r4 = 4.315,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  82
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.019, r2 = 2.619, r3 = 2.994, r4 = 4.994,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  83
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.076, r2 = 3.076, r3 = 3.200, r4 = 5.200,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  84
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.068, r2 = 2.868, r3 = 2.968, r4 = 4.968,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  85
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.000, r2 = 2.800, r3 = 2.900, r4 = 4.900,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  86
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.052, r2 = 3.152, r3 = 3.395, r4 = 5.395,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  87
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.058, r2 = 2.358, r3 = 2.458, r4 = 4.458,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  88
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.008, r2 = 2.408, r3 = 2.508, r4 = 4.508,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  89
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.078, r2 = 2.178, r3 = 2.278, r4 = 4.278,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  90
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.097, r2 = 2.497, r3 = 2.663, r4 = 4.663,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  91
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.009, r2 = 3.109, r3 = 3.216, r4 = 5.216,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  92
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.069, r2 = 3.369, r3 = 3.526, r4 = 5.526,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  93
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.045, r2 = 4.045, r3 = 4.245, r4 = 6.245,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number  94
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.032, r2 = 3.432, r3 = 3.653, r4 = 5.653,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  95
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.034, r2 = 3.234, r3 = 3.596, r4 = 5.596,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  96
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.023, r2 = 3.823, r3 = 5.237, r4 = 7.237,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number  97
 &rst  iat =  4,  2, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 0.049, r2 = 3.849, r3 = 4.041, r4 = 6.041,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number  98
 &rst  iat =  4,  2, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.005, r2 = 3.505, r3 = 3.605, r4 = 5.605,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  99
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.078, r2 = 3.678, r3 = 3.778, r4 = 5.778,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 100
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.015, r2 = 3.915, r3 = 4.015, r4 = 6.015,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 101
 &rst  iat =  8,  6, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 0.062, r2 = 3.662, r3 = 3.943, r4 = 5.943,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 102
 &rst  iat =  8,  6, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.083, r2 = 3.383, r3 = 3.483, r4 = 5.483,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 103
 &rst  iat =  8,  6, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
       r1 = 0.008, r2 = 4.108, r3 = 4.237, r4 = 6.237,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 104
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 0.027, r2 = 3.727, r3 = 3.838, r4 = 5.838,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 105
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.058, r2 = 3.358, r3 = 3.767, r4 = 5.767,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 106
 &rst  iat = 109 ,  72,
       r1 = 0.098, r2 = 4.798, r3 = 5.367, r4 = 7.367,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 107
 &rst  iat = 109 ,  88,
       r1 = 0.068, r2 = 4.268, r3 = 4.867, r4 = 6.867,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 108
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.019, r2 = 3.319, r3 = 3.561, r4 = 5.561,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 109
# distance constraint number 110
# distance constraint number 111
 &rst  iat = 141 , 120,
       r1 = 0.038, r2 = 4.138, r3 = 4.642, r4 = 6.642,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 112
 &rst  iat = 141 , 123,
       r1 = 0.041, r2 = 3.541, r3 = 4.439, r4 = 6.439,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 113
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.082, r2 = 3.382, r3 = 3.753, r4 = 5.753,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 114
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.005, r2 = 2.205, r3 = 2.405, r4 = 4.405,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 115
 &rst  iat = 12, 10, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.005, r2 = 3.805, r3 = 3.905, r4 = 5.905,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 116
 &rst  iat = 12, 10, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.029, r2 = 3.729, r3 = 4.216, r4 = 6.216,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 117
 &rst  iat = 12, 10, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.015, r2 = 3.215, r3 = 3.315, r4 = 5.315,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 118
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.085, r2 = 3.685, r3 = 3.785, r4 = 5.785,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 119
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.028, r2 = 3.728, r3 = 3.987, r4 = 5.987,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 120
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 0.069, r2 = 3.369, r3 = 3.521, r4 = 5.521,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 121
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 0.061, r2 = 3.661, r3 = 5.094, r4 = 7.094,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 122
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.009, r2 = 3.109, r3 = 3.216, r4 = 5.216,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 123
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.069, r2 = 3.369, r3 = 3.526, r4 = 5.526,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 124
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.045, r2 = 4.045, r3 = 4.245, r4 = 6.245,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 125
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.032, r2 = 3.432, r3 = 3.653, r4 = 5.653,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 126
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.034, r2 = 3.234, r3 = 3.596, r4 = 5.596,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 127
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.023, r2 = 3.823, r3 = 5.237, r4 = 7.237,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 128
 &rst  iat = 17, 15, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 0.049, r2 = 3.849, r3 = 4.041, r4 = 6.041,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 129
 &rst  iat = 17, 15, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.005, r2 = 3.505, r3 = 3.605, r4 = 5.605,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 130
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.078, r2 = 3.678, r3 = 3.778, r4 = 5.778,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 131
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.015, r2 = 3.915, r3 = 4.015, r4 = 6.015,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 132
 &rst  iat = 21, 19, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 0.062, r2 = 3.662, r3 = 3.943, r4 = 5.943,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 133
 &rst  iat = 21, 19, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.083, r2 = 3.383, r3 = 3.483, r4 = 5.483,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 134
 &rst  iat = 21, 19, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
       r1 = 0.008, r2 = 4.108, r3 = 4.237, r4 = 6.237,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 135
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 0.027, r2 = 3.727, r3 = 3.838, r4 = 5.838,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 136
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.058, r2 = 3.358, r3 = 3.767, r4 = 5.767,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 137
 &rst  iat = 299 , 262,
       r1 = 0.098, r2 = 4.798, r3 = 5.367, r4 = 7.367,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 138
 &rst  iat = 299 , 278,
       r1 = 0.068, r2 = 4.268, r3 = 4.867, r4 = 6.867,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 139
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.019, r2 = 3.319, r3 = 3.561, r4 = 5.561,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 140
# distance constraint number 141
# distance constraint number 142
 &rst  iat = 331 , 310,
       r1 = 0.036, r2 = 4.136, r3 = 4.639, r4 = 6.639,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 143
 &rst  iat = 331 , 313,
       r1 = 0.041, r2 = 3.541, r3 = 4.439, r4 = 6.439,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 144
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.082, r2 = 3.382, r3 = 3.753, r4 = 5.753,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 145
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.005, r2 = 2.205, r3 = 2.405, r4 = 4.405,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 146
 &rst  iat = 25, 23, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.005, r2 = 3.805, r3 = 3.905, r4 = 5.905,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 147
 &rst  iat = 25, 23, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.029, r2 = 3.729, r3 = 4.216, r4 = 6.216,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 148
 &rst  iat = 25, 23, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.015, r2 = 3.215, r3 = 3.315, r4 = 5.315,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 149
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.085, r2 = 3.685, r3 = 3.785, r4 = 5.785,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 150
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.028, r2 = 3.728, r3 = 3.987, r4 = 5.987,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 151
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 0.069, r2 = 3.369, r3 = 3.521, r4 = 5.521,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 152
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 0.061, r2 = 3.661, r3 = 5.094, r4 = 7.094,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 153
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
       r1 = 0.040, r2 = 4.640, r3 = 4.840, r4 = 6.840,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 154
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
       r1 = 0.000, r2 = 4.300, r3 = 4.500, r4 = 6.500,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 155
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.052, r2 = 3.752, r3 = 4.422, r4 = 6.422,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 156
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.015, r2 = 3.715, r3 = 3.915, r4 = 5.915,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 157
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.035, r2 = 3.335, r3 = 3.535, r4 = 5.535,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 158
 &rst  iat = 10,  8, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
       r1 = 0.050, r2 = 2.750, r3 = 2.950, r4 = 4.950,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 159
 &rst  iat = 141 , 104,
       r1 = 0.090, r2 = 4.390, r3 = 4.990, r4 = 6.990,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 160
 &rst  iat = 12, 10, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 0.015, r2 = 4.215, r3 = 4.415, r4 = 6.415,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 161
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
       r1 = 0.055, r2 = 4.955, r3 = 5.155, r4 = 7.155,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 162
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.055, r2 = 3.855, r3 = 4.055, r4 = 6.055,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 163
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.085, r2 = 3.785, r3 = 3.985, r4 = 5.985,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 164
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
       r1 = 0.040, r2 = 4.640, r3 = 4.840, r4 = 6.840,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 165
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
       r1 = 0.000, r2 = 4.300, r3 = 4.500, r4 = 6.500,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 166
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.052, r2 = 3.752, r3 = 4.422, r4 = 6.422,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 167
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.015, r2 = 3.715, r3 = 3.915, r4 = 5.915,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 168
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.035, r2 = 3.335, r3 = 3.535, r4 = 5.535,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 169
 &rst  iat = 23, 21, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
       r1 = 0.050, r2 = 2.750, r3 = 2.950, r4 = 4.950,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 170
 &rst  iat = 331 , 294,
       r1 = 0.090, r2 = 4.390, r3 = 4.990, r4 = 6.990,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 171
 &rst  iat = 25, 23, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 0.015, r2 = 4.215, r3 = 4.415, r4 = 6.415,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 172
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
       r1 = 0.055, r2 = 4.955, r3 = 5.155, r4 = 7.155,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 173
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.055, r2 = 3.855, r3 = 4.055, r4 = 6.055,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 174
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.085, r2 = 3.785, r3 = 3.985, r4 = 5.985,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 175
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.090, r2 = 4.090, r3 = 4.490, r4 = 6.490,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 176
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.090, r2 = 4.090, r3 = 4.490, r4 = 6.490,
       rk2 =10.000, rk3 =10.000, &end

# sugar torsion from J-value (modified Karplus Equation) error +-0.5Hz
# JrMM derived sugar torsion, range +-2.5 degrees, ext. 10 degrees
# sugar torsion C1,C7 , rk2, rk3 = 5 x kdist (10) = 50
 &rst  iat=6,8,9,25,r1=-28.4,r2=-18.4,r3=-13.4,r4=-3.4,rk2=50,rk3=50,&end
 &rst  iat=8,9,25,23,r1=17.8,r2=27.8,r3=32.8,r4=42.8,&end
 &rst  iat=9,25,23,6,r1=-44.5,r2=-34.5,r3=-29.5,r4=-19.5,&end
 &rst  iat=25,23,6,8,r1=11.7,r2=21.7,r3=26.7,r4=36.7,&end
 &rst  iat=23,6,8,9,r1=-17.9,r2=-7.9,r3=-2.9,r4=7.1,&end
#
 &rst  iat=196,198,199,215,r1=-28.4,r2=-18.4,r3=-13.4,r4=-3.4,&end
 &rst  iat=198,199,215,213,r1=17.8,r2=27.8,r3=32.8,r4=42.8,&end
 &rst  iat=199,215,213,196,r1=-44.5,r2=-34.5,r3=-29.5,r4=-19.5,&end
 &rst  iat=215,213,196,198,r1=11.7,r2=21.7,r3=26.7,r4=36.7,&end
 &rst  iat=213,196,198,199,r1=-17.9,r2=-7.9,r3=-2.9,r4=7.1,&end

# sugar torsion A2,A8
 &rst  iat=36,38,39,57,r1=-28.6,r2=-18.6,r3=-13.6,r4=-3.6,&end
 &rst  iat=38,39,57,55,r1=18.9,r2=28.9,r3=33.9,r4=43.9,&end
 &rst  iat=39,57,55,36,r1=-45.7,r2=-35.7,r3=-30.7,r4=-20.7,&end
 &rst  iat=57,55,36,38,r1=13.1,r2=23.1,r3=28.1,r4=38.1,&end
 &rst  iat=55,36,38,39,r1=-18.6,r2=-8.6,r3=-3.6,r4=6.4,&end
#
 &rst  iat=226,228,229,247,r1=-28.6,r2=-18.6,r3=-13.6,r4=-3.6,&end
 &rst  iat=228,229,247,245,r1=18.9,r2=28.9,r3=33.9,r4=43.9,&end
 &rst  iat=229,247,245,226,r1=-45.7,r2=-35.7,r3=-30.7,r4=-20.7,&end
 &rst  iat=247,245,226,228,r1=13.1,r2=23.1,r3=28.1,r4=38.1,&end
 &rst  iat=245,226,228,229,r1=-18.6,r2=-8.6,r3=-3.6,r4=6.4,&end

# sugar torsion A3,A9
 &rst  iat=68,70,71,89,r1=-33.9,r2=-23.9,r3=-18.9,r4=-8.9,&end
 &rst  iat=70,71,89,87,r1=22.7,r2=32.7,r3=37.7,r4=47.7,&end
 &rst  iat=71,89,87,68,r1=-46.8,r2=-36.8,r3=-31.8,r4=-21.8,&end
 &rst  iat=89,87,68,70,r1=11.1,r2=21.1,r3=26.1,r4=36.1,&end
 &rst  iat=87,68,70,71,r1=-14.1,r2=-4.1,r3=0.9,r4=10.9,&end
#
 &rst  iat=258,260,261,279,r1=-33.9,r2=-23.9,r3=-18.9,r4=-8.9,&end
 &rst  iat=260,261,279,277,r1=22.7,r2=32.7,r3=37.7,r4=47.7,&end
 &rst  iat=261,279,277,258,r1=-46.8,r2=-36.8,r3=-31.8,r4=-21.8,&end
 &rst  iat=279,277,258,260,r1=11.1,r2=21.1,r3=26.1,r4=36.1,&end
 &rst  iat=277,258,260,261,r1=-14.1,r2=-4.1,r3=0.9,r4=10.9,&end

# sugar torsion T4,T10
 &rst  iat=100,102,103,121,r1=-33.1,r2=-23.1,r3=-18.1,r4=-8.1,&end
 &rst  iat=102,103,121,119,r1=21.1,r2=31.1,r3=36.1,r4=46.1,&end
 &rst  iat=103,121,119,100,r1=-45.1,r2=-35.1,r3=-30.1,r4=-20.1,&end
 &rst  iat=121,119,100,102,r1=9.7,r2=19.7,r3=24.7,r4=34.7,&end
 &rst  iat=119,100,102,103,r1=-13.7,r2=-3.7,r3=1.3,r4=11.3,&end
#
 &rst  iat=290,292,293,311,r1=-33.1,r2=-23.1,r3=-18.1,r4=-8.1,&end
 &rst  iat=292,293,311,309,r1=21.1,r2=31.1,r3=36.1,r4=46.1,&end
 &rst  iat=293,311,309,290,r1=-45.1,r2=-35.1,r3=-30.1,r4=-20.1,&end
 &rst  iat=311,309,290,292,r1=9.7,r2=19.7,r3=24.7,r4=34.7,&end
 &rst  iat=309,290,292,293,r1=-13.7,r2=-3.7,r3=1.3,r4=11.3,&end

# sugar torsion T5,T11
 &rst  iat=132,134,135,153,r1=-33.1,r2=-23.1,r3=-18.1,r4=-8.1,&end
 &rst  iat=134,135,153,151,r1=21.1,r2=31.1,r3=36.1,r4=46.1,&end
 &rst  iat=135,153,151,132,r1=-45.1,r2=-35.1,r3=-30.1,r4=-20.1,&end
 &rst  iat=153,151,132,134,r1=9.7,r2=19.7,r3=24.7,r4=34.7,&end
 &rst  iat=151,132,134,135,r1=-13.7,r2=-3.7,r3=1.3,r4=11.3,&end
#
 &rst  iat=322,324,325,343,r1=-33.1,r2=-23.1,r3=-18.1,r4=-8.1,&end
 &rst  iat=324,325,343,341,r1=21.1,r2=31.1,r3=36.1,r4=46.1,&end
 &rst  iat=325,343,341,322,r1=-45.1,r2=-35.1,r3=-30.1,r4=-20.1,&end
 &rst  iat=343,341,322,324,r1=9.7,r2=19.7,r3=24.7,r4=34.7,&end
 &rst  iat=341,322,324,325,r1=-13.7,r2=-3.7,r3=1.3,r4=11.3,&end

# sugar torsion G6,G12
 &rst  iat=164,166,167,186,r1=-23.4,r2=-13.4,r3=-8.4,r4=1.6,&end
 &rst  iat=166,167,186,184,r1=15.0,r2=25.0,r3=30.0,r4=40.0,&end
 &rst  iat=167,186,184,164,r1=-44.6,r2=-34.6,r3=-29.6,r4=-19.6,&end
 &rst  iat=186,184,164,166,r1=15.0,r2=25.0,r3=30.0,r4=40.0,&end
 &rst  iat=184,164,166,167,r1=-23.1,r2=-13.1,r3=-8.1,r4=1.9,&end
#
 &rst  iat=354,356,357,376,r1=-23.4,r2=-13.4,r3=-8.4,r4=1.6,&end
 &rst  iat=356,357,376,374,r1=15.0,r2=25.0,r3=30.0,r4=40.0,&end
 &rst  iat=357,376,374,354,r1=-44.6,r2=-34.6,r3=-29.6,r4=-19.6,&end
 &rst  iat=376,374,354,356,r1=15.0,r2=25.0,r3=30.0,r4=40.0,&end
 &rst  iat=374,354,356,357,r1=-23.1,r2=-13.1,r3=-8.1,r4=1.9,&end

# r1=0, r4=r3+0.3; ref.: James (1994) Biochemistry 33, 354
# H-bond distance C1-G12, rk2, rk3 = 50% of kdist (10) = 5
 &rst iat=17,365,-1,-1,iresid=0,r1=0,r2=2.81,r3=3.01,r4=3.31,
                                rk2=5,rk3=5,&end
 &rst iat=20,366,r1=0,r2=2.85,r3=3.05,r4=3.35,&end
 &rst iat=22,369,r1=0,r2=2.76,r3=2.96,r4=3.26,&end
# H-bond distance A2-T11
 &rst iat=47,336,-1,-1,r1=0,r2=2.85,r3=3.05,r4=3.35,&end
 &rst iat=50,337,-1,-1,r1=0,r2=2.72,r3=2.92,r4=3.22,&end
# H-bond distance A3-T10
 &rst iat=79,304,-1,-1,r1=0,r2=2.85,r3=3.05,r4=3.35,&end
 &rst iat=82,305,-1,-1,r1=0,r2=2.72,r3=2.92,r4=3.22,&end
# H-bond distance T4-A9
 &rst iat=114,269,-1,-1,r1=0,r2=2.85,r3=3.05,r4=3.35,&end
 &rst iat=115,272,-1,-1,r1=0,r2=2.72,r3=2.92,r4=3.22,&end
# H-bond distance T5-A8
 &rst iat=146,237,-1,-1,r1=0,r2=2.85,r3=3.05,r4=3.35,&end
 &rst iat=147,240,-1,-1,r1=0,r2=2.72,r3=2.92,r4=3.22,&end
# H-bond distance G6-C7
 &rst iat=175,207,-1,-1,r1=0,r2=2.81,r3=3.01,r4=3.31,&end
 &rst iat=176,210,-1,-1,r1=0,r2=2.85,r3=3.05,r4=3.35,&end
 &rst iat=179,212,-1,-1,r1=0,r2=2.76,r3=2.96,r4=3.26,&end

# assume 'with parabolic regions continuing on either side for 20 degree'
# means r1=r2-20, r4=r3+20, rk2, rk3 = 50 % of kdist (10) = 5
# H-bond angle C1-G12
 &rst iat=17,18,365,-1,iresid=0,r1=150,r2=170,r3=190,r4=210,
                                rk2=5,rk3=5,&end
 &rst iat=20,367,366,-1,r2=170,r3=190,&end
 &rst iat=22,370,369,-1,r2=170,r3=190,&end
# H-bond angle A2-T11
 &rst iat=47,48,336,-1,r2=170,r3=190,&end
 &rst iat=50,338,337,-1,r2=170,r3=190,&end
# H-bond angle A3-T10
 &rst iat=79,80,304,-1,r2=170,r3=190,&end
 &rst iat=82,306,305,-1,r2=170,r3=190,&end
# H-bond angle T4-A9
 &rst iat=114,270,269,-1,r2=170,r3=190,&end
 &rst iat=115,116,272,-1,r2=170,r3=190,&end
# H-bond angle T5-A8
 &rst iat=146,238,237,-1,r2=170,r3=190,&end
 &rst iat=147,148,240,-1,r2=170,r3=190,&end
# H-bond angle G6-C7
 &rst iat=175,208,207,-1,r2=170,r3=190,&end
 &rst iat=176,177,210,-1,r2=170,r3=190,&end
 &rst iat=179,180,212,-1,r2=170,r3=190,&end


# backbone torsion; belta and epsilon (can be determined from HSQC expt.)
# the following torsion angles are in the order of:
# C4'-C5'-O5'-P (beta); C4'-C3'-O3'-P(n+1) (epsilon); H3'-C3'-O3'-P(n+1)
# +/- 2.5 Hz => +/- 2.5 deg. extending 10 deg. at each side.
#
# from C1 and C7   =================================================
 &rst  iat=6,23,28,29,r1=-168.8,r2=-158.8,r3=-153.8,r4=-143.8,
       rk2=50,rk3=50,&end
 &rst  iat=24,23,28,29,r1=-46.1,r2=-36.1,r3=-31.1,r4=-21.1,&end
 &rst  iat=196,213,218,219,r1=-168.8,r2=-158.8,r3=-153.8,r4=-143.8,&end
 &rst  iat=214,213,218,219,r1=-46.1,r2=-36.1,r3=-31.1,r4=-21.1,&end
# from A2 and A8   =================================================
 &rst  iat=36,33,32,29,r1=-168.8,r2=-158.8,r3=-153.8,r4=-143.8,
       rk2=50,rk3=50,&end
 &rst  iat=36,55,60,61,r1=-168.8,r2=-158.8,r3=-153.8,r4=-143.8,
       rk2=50,rk3=50,&end
 &rst  iat=56,55,60,61,r1=-47.9,r2=-37.9,r3=-32.9,r4=-22.9,&end
 &rst  iat=226,223,222,219,r1=-168.8,r2=-158.8,r3=-153.8,r4=-143.8,
       rk2=50,rk3=50,&end
 &rst  iat=226,245,250,251,r1=-168.8,r2=-158.8,r3=-153.8,r4=-143.8,
       rk2=50,rk3=50,&end
 &rst  iat=246,245,250,251,r1=-47.9,r2=-37.9,r3=-32.9,r4=-22.9,&end
# from A3 and A9   =================================================
 &rst  iat=68,65,64,61,r1=147.6,r2=157.6,r3=162.6,r4=172.6,
       rk2=50,rk3=50,&end
 &rst  iat=68,87,92,93,r1=-172.6,r2=-162.6,r3=-157.6,r4=-147.6,
       rk2=50,rk3=50,&end
 &rst  iat=88,87,92,93,r1=-52.0,r2=-42.0,r3=-37.0,r4=-27.0,&end
 &rst  iat=258,255,254,251,r1=147.6,r2=157.6,r3=162.6,r4=172.6,
       rk2=50,rk3=50,&end
 &rst  iat=258,277,282,283,r1=-172.6,r2=-162.6,r3=-157.6,r4=-147.6,
       rk2=50,rk3=50,&end
 &rst  iat=278,277,282,283,r1=-52.0,r2=-42.0,r3=-37.0,r4=-27.0,&end
# from T4 and T10   =================================================
 &rst  iat=100,97,96,93,r1=142.9,r2=152.9,r3=157.9,r4=167.9,
       rk2=50,rk3=50,&end
 &rst  iat=100,119,124,125,r1=-167.9,r2=-157.9,r3=-152.9,r4=-142.9,
       rk2=50,rk3=50,&end
 &rst  iat=120,119,124,125,r1=-46.1,r2=-36.1,r3=-31.1,r4=-21.1,&end
 &rst  iat=290,287,286,283,r1=142.9,r2=152.9,r3=157.9,r4=167.9,
       rk2=50,rk3=50,&end
 &rst  iat=290,309,314,315,r1=-167.9,r2=-157.9,r3=-152.9,r4=-142.9,
       rk2=50,rk3=50,&end
 &rst  iat=310,309,314,315,r1=-46.1,r2=-36.1,r3=-31.1,r4=-21.1,&end
# from T5 and T11   =================================================
 &rst  iat=132,129,128,125,r1=-174.8,r2=-164.8,r3=-159.8,r4=-149.8,
       rk2=50,rk3=50,&end
 &rst  iat=132,151,156,157,r1=-174.8,r2=-164.8,r3=-159.8,r4=-149.8,
       rk2=50,rk3=50,&end
 &rst  iat=152,151,156,157,r1=-58.2,r2=-48.2,r3=-43.2,r4=-33.2,&end
 &rst  iat=322,319,318,315,r1=-174.8,r2=-164.8,r3=-159.8,r4=-149.8,
       rk2=50,rk3=50,&end
 &rst  iat=322,341,346,347,r1=-174.8,r2=-164.8,r3=-159.8,r4=-149.8,
       rk2=50,rk3=50,&end
 &rst  iat=342,341,346,347,r1=-58.2,r2=-48.2,r3=-43.2,r4=-33.2,&end
# from G6 and G12  ==================================================
 &rst  iat=164,161,160,157,r1=148.7,r2=158.7,r3=163.7,r4=173.7,
       rk2=50,rk3=50,&end
 &rst  iat=354,351,350,347,r1=148.7,r2=158.7,r3=163.7,r4=173.7,
       rk2=50,rk3=50,&end

  Entry H atom name         Submitted Coord H atom name
    1   1H5*    C   1           H5'1       C   1   0.852  -9.066  -4.833
    2   2H5*    C   1           H5'2       C   1   1.484 -10.591  -4.183
    3    H4*    C   1           H4'        C   1   3.694 -10.160  -5.339
    4    H3*    C   1           H3'        C   1   2.740  -8.801  -3.011
    5   1H2*    C   1           H2'1       C   1   2.570  -6.588  -4.010
    6   2H2*    C   1           H2'2       C   1   4.346  -6.779  -3.866
    7    H1*    C   1           H1'        C   1   4.735  -7.325  -6.252
    8   1H4     C   1           H41        C   1   1.413  -1.986  -7.725
    9   2H4     C   1           H42        C   1  -0.107  -2.780  -7.407
   10    H5     C   1           H5         C   1  -0.233  -5.142  -6.666
   11    H6     C   1           H6         C   1   1.146  -7.064  -5.988
   12    H5T    C   1           H          C   1   1.799 -11.281  -6.341
   13   1H5*    A   2           H5'1       A   2   7.841  -7.937  -1.443
   14   2H5*    A   2           H5'2       A   2   7.478  -7.137  -2.984
   15    H4*    A   2           H4'        A   2   8.637  -5.588  -1.481
   16    H3*    A   2           H3'        A   2   7.298  -6.736   0.681
   17   1H2*    A   2           H2'1       A   2   5.186  -5.830   0.527
   18   2H2*    A   2           H2'2       A   2   5.869  -4.472   1.239
   19    H1*    A   2           H1'        A   2   6.486  -3.288  -0.635
   20    H8     A   2           H8         A   2   3.604  -5.700  -0.817
   21   1H6     A   2           H61        A   2   0.892  -1.910  -4.870
   22   2H6     A   2           H62        A   2   0.768  -3.394  -3.939
   23    H2     A   2           H2         A   2   4.783  -0.071  -3.628
   24   1H5*    A   3           H5'1       A   3   9.732  -2.324   3.496
   25   2H5*    A   3           H5'2       A   3   9.498  -2.444   1.746
   26    H4*    A   3           H4'        A   3   9.005  -0.234   2.390
   27    H3*    A   3           H3'        A   3   7.628  -1.101   4.757
   28   1H2*    A   3           H2'1       A   3   5.728  -1.338   3.793
   29   2H2*    A   3           H2'2       A   3   5.763   0.410   4.047
   30    H1*    A   3           H1'        A   3   6.150   0.827   1.823
   31    H8     A   3           H8         A   3   5.226  -2.803   2.283
   32   1H6     A   3           H61        A   3   0.347  -1.904  -1.374
   33   2H6     A   3           H62        A   3   1.267  -3.019  -0.381
   34    H2     A   3           H2         A   3   2.714   1.929  -1.204
   35   1H5*    T   4           H5'1       T   4   6.662   4.246   5.248
   36   2H5*    T   4           H5'2       T   4   7.102   3.239   3.868
   37    H4*    T   4           H4'        T   4   5.320   4.365   3.281
   38    H3*    T   4           H3'        T   4   4.025   4.342   5.743
   39   1H2*    T   4           H2'1       T   4   2.867   2.631   5.225
   40   2H2*    T   4           H2'2       T   4   1.788   3.798   4.415
   41    H1*    T   4           H1'        T   4   2.762   3.528   2.476
   42    H3     T   4           H3         T   4  -0.231   0.197   1.717
   43   1H5M    T   4           H71        T   4   1.852  -2.009   5.444
   44   2H5M    T   4           H72        T   4   2.781  -2.760   4.138
   45   3H5M    T   4           H73        T   4   3.568  -1.591   5.217
   46    H6     T   4           H6         T   4   3.658   0.797   4.398
   47   1H5*    T   5           H5'1       T   5   0.665   8.503   4.513
   48   2H5*    T   5           H5'2       T   5   0.554   7.439   3.094
   49    H4*    T   5           H4'        T   5  -1.658   7.463   4.102
   50    H3*    T   5           H3'        T   5  -0.580   8.178   6.452
   51   1H2*    T   5           H2'1       T   5   0.566   6.156   6.917
   52   2H2*    T   5           H2'2       T   5  -0.728   5.530   7.785
   53    H1*    T   5           H1'        T   5   0.188   4.932   5.584
   54    H3     T   5           H3         T   5  -2.061   0.729   4.608
   55   1H5M    T   5           H71        T   5   2.634   1.782   7.193
   56   2H5M    T   5           H72        T   5   1.637   0.495   7.846
   57   3H5M    T   5           H73        T   5   2.365   0.281   6.275
   58    H6     T   5           H6         T   5   1.224   3.528   6.758
   59   1H5*    G   6           H5'1       G   6  -5.858   8.718   6.519
   60   2H5*    G   6           H5'2       G   6  -4.835   7.763   5.427
   61    H4*    G   6           H4'        G   6  -7.339   7.028   5.529
   62    H3*    G   6           H3'        G   6  -6.806   6.951   8.265
   63   1H2*    G   6           H2'1       G   6  -5.691   4.976   8.510
   64   2H2*    G   6           H2'2       G   6  -7.323   4.300   8.286
   65    H1*    G   6           H1'        G   6  -7.154   3.961   6.005
   66    H8     G   6           H8         G   6  -3.686   5.085   7.206
   67    H1     G   6           H1         G   6  -4.345  -1.318   7.109
   68   1H2     G   6           H21        G   6  -6.428  -1.807   6.227
   69   2H2     G   6           H22        G   6  -7.408  -0.520   5.549
   70    H3T    G   6           H          G   6  -8.831   5.589   6.741
   71   1H5*    C   7           H5'1       C   7  -4.101  -9.663   5.809
   72   2H5*    C   7           H5'2       C   7  -3.383  -8.597   4.581
   73    H4*    C   7           H4'        C   7  -6.404  -8.836   5.149
   74    H3*    C   7           H3'        C   7  -5.097  -7.755   2.843
   75   1H2*    C   7           H2'1       C   7  -4.321  -5.698   3.888
   76   2H2*    C   7           H2'2       C   7  -6.077  -5.382   3.744
   77    H1*    C   7           H1'        C   7  -6.618  -5.847   6.118
   78   1H4     C   7           H41        C   7  -1.936  -1.688   7.703
   79   2H4     C   7           H42        C   7  -0.695  -2.864   7.354
   80    H5     C   7           H5         C   7  -1.231  -5.149   6.557
   81    H6     C   7           H6         C   7  -3.081  -6.595   5.842
   82    H5T    C   7           H          C   7  -3.705 -10.736   3.831
   83   1H5*    A   8           H5'1       A   8  -9.752  -5.474   1.299
   84   2H5*    A   8           H5'2       A   8  -9.194  -4.839   2.858
   85    H4*    A   8           H4'        A   8  -9.866  -2.995   1.394
   86    H3*    A   8           H3'        A   8  -8.890  -4.422  -0.796
   87   1H2*    A   8           H2'1       A   8  -6.609  -4.143  -0.626
   88   2H2*    A   8           H2'2       A   8  -6.884  -2.633  -1.304
   89    H1*    A   8           H1'        A   8  -7.156  -1.366   0.597
   90    H8     A   8           H8         A   8  -5.059  -4.488   0.717
   91   1H6     A   8           H61        A   8  -1.413  -1.694   4.846
   92   2H6     A   8           H62        A   8  -1.705  -3.132   3.881
   93    H2     A   8           H2         A   8  -4.637   1.182   3.658
   94   1H5*    A   9           H5'1       A   9  -9.992   0.555  -3.502
   95   2H5*    A   9           H5'2       A   9  -9.806   0.334  -1.756
   96    H4*    A   9           H4'        A   9  -8.717   2.336  -2.352
   97    H3*    A   9           H3'        A   9  -7.627   1.172  -4.741
   98   1H2*    A   9           H2'1       A   9  -5.871   0.395  -3.789
   99   2H2*    A   9           H2'2       A   9  -5.417   2.089  -4.003
  100    H1*    A   9           H1'        A   9  -5.681   2.548  -1.769
  101    H8     A   9           H8         A   9  -5.802  -1.185  -2.314
  102   1H6     A   9           H61        A   9  -0.878  -1.761   1.349
  103   2H6     A   9           H62        A   9  -2.069  -2.553   0.334
  104    H2     A   9           H2         A   9  -2.085   2.582   1.273
  105   1H5*    T  10           H5'1       T  10  -5.210   6.049  -5.116
  106   2H5*    T  10           H5'2       T  10  -5.917   5.175  -3.758
  107    H4*    T  10           H4'        T  10  -3.895   5.746  -3.151
  108    H3*    T  10           H3'        T  10  -2.648   5.419  -5.616
  109   1H2*    T  10           H2'1       T  10  -2.014   3.442  -5.140
  110   2H2*    T  10           H2'2       T  10  -0.655   4.244  -4.307
  111    H1*    T  10           H1'        T  10  -1.673   4.212  -2.371
  112    H3     T  10           H3         T  10   0.271   0.164  -1.695
  113   1H5M    T  10           H71        T  10  -3.861  -0.417  -5.226
  114   2H5M    T  10           H72        T  10  -2.327  -1.289  -5.467
  115   3H5M    T  10           H73        T  10  -3.434  -1.783  -4.177
  116    H6     T  10           H6         T  10  -3.287   1.883  -4.352
  117   1H5*    T  11           H5'1       T  11   1.732   8.453  -4.302
  118   2H5*    T  11           H5'2       T  11   1.537   7.368  -2.907
  119    H4*    T  11           H4'        T  11   3.673   6.799  -3.921
  120    H3*    T  11           H3'        T  11   2.844   7.838  -6.251
  121   1H2*    T  11           H2'1       T  11   1.184   6.225  -6.759
  122   2H2*    T  11           H2'2       T  11   2.255   5.284  -7.644
  123    H1*    T  11           H1'        T  11   1.201   4.915  -5.455
  124    H3     T  11           H3         T  11   2.188   0.232  -4.580
  125   1H5M    T  11           H71        T  11  -2.181   1.072  -6.244
  126   2H5M    T  11           H72        T  11  -2.019   2.608  -7.128
  127   3H5M    T  11           H73        T  11  -1.418   1.108  -7.812
  128    H6     T  11           H6         T  11  -0.180   3.882  -6.657
  129   1H5*    G  12           H5'1       G  12   8.065   6.893  -6.321
  130   2H5*    G  12           H5'2       G  12   6.813   6.235  -5.247
  131    H4*    G  12           H4'        G  12   9.014   4.836  -5.373
  132    H3*    G  12           H3'        G  12   8.491   4.971  -8.109
  133   1H2*    G  12           H2'1       G  12   6.872   3.390  -8.394
  134   2H2*    G  12           H2'2       G  12   8.252   2.282  -8.190
  135    H1*    G  12           H1'        G  12   7.987   1.953  -5.916
  136    H8     G  12           H8         G  12   4.972   4.022  -7.082
  137    H1     G  12           H1         G  12   3.826  -2.312  -7.128
  138   1H2     G  12           H21        G  12   5.687  -3.380  -6.261
  139   2H2     G  12           H22        G  12   6.984  -2.431  -5.560
  140    H3T    G  12           H          G  12  10.562   4.497  -7.068
   
  No H/Q in entry =         140