*HEADER   DEOXYRIBONUCLEIC ACID                   26-JUN-96   1UQG    
*TITLE    SELF-COMPLEMENTARY DNA 5'-D(CGCGCG)2, NMR, MINIMIZED AVERAGE
*TITLE   2 STRUCTURE                                                  
*COMPND   MOL_ID: 1;                                                  
*COMPND  2 MOLECULE: DNA (5'-D(CGCGCG)-3')2;                          
*COMPND  3 CHAIN: A, B;                                               
*COMPND  4 ENGINEERED: YES;                                           
*COMPND  5 OTHER_DETAILS: IN 10 MM SODIUM PHOSPHATE BUFFER AT 10 DEG. 
*COMPND  6 CELSIUS, 6.2 MM DOUBLE STRANDED CONCENTRATION              
*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 1UQG    0                                      

RESTRAINT FILE:

# sequence: d(CGCGCG)2
# distance constraint number   1
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.037, r2 = 2.837, r3 = 2.960, r4 = 4.960,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number   2
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.065, r2 = 3.065, r3 = 3.165, r4 = 5.165,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number   3
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.081, r2 = 2.981, r3 = 3.106, r4 = 5.106,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number   4
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.022, r2 = 3.622, r3 = 3.922, r4 = 5.922,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number   5
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.006, r2 = 3.106, r3 = 3.664, r4 = 5.664,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number   6
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.025, r2 = 2.425, r3 = 2.525, r4 = 4.525,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number   7
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.080, r2 = 2.580, r3 = 2.680, r4 = 4.680,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number   8
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.003, r2 = 3.303, r3 = 3.510, r4 = 5.510,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number   9
# distance constraint number  10
 &rst  iat =  4,  2, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.089, r2 = 3.189, r3 = 3.551, r4 = 5.551,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  11
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.025, r2 = 3.625, r3 = 4.075, r4 = 6.075,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  12
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.013, r2 = 2.113, r3 = 2.222, r4 = 4.222,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  13
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.064, r2 = 2.764, r3 = 2.896, r4 = 4.896,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  14
 &rst  iat =  6,  4, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 0.060, r2 = 3.960, r3 = 4.160, r4 = 6.160,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  15
 &rst  iat =  6,  4, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.040, r2 = 2.440, r3 = 2.540, r4 = 4.540,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  16
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.015, r2 = 3.315, r3 = 3.515, r4 = 5.515,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  17
 &rst  iat =  6,  4, iresid = 1, atnam(1)='H5',atnam(2)='H8',
       r1 = 0.041, r2 = 3.941, r3 = 4.083, r4 = 6.083,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  18
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.020, r2 = 2.820, r3 = 2.920, r4 = 4.920,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  19
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.030, r2 = 2.730, r3 = 3.904, r4 = 5.904,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  20
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.062, r2 = 2.262, r3 = 2.362, r4 = 4.362,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  21
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.033, r2 = 2.633, r3 = 2.884, r4 = 4.884,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  22
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.034, r2 = 3.434, r3 = 3.996, r4 = 5.996,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  23
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.000, r2 = 3.100, r3 = 3.463, r4 = 5.463,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  24
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.073, r2 = 2.973, r3 = 3.073, r4 = 5.073,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  25
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.068, r2 = 2.868, r3 = 2.982, r4 = 4.982,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  26
 &rst  iat =  8,  6, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.050, r2 = 3.450, r3 = 4.116, r4 = 6.116,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  27
 &rst  iat =  8,  6, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.010, r2 = 3.010, r3 = 3.110, r4 = 5.110,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  28
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.002, r2 = 3.802, r3 = 4.058, r4 = 6.058,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  29
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.047, r2 = 2.647, r3 = 2.820, r4 = 4.820,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  30
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.091, r2 = 2.191, r3 = 2.292, r4 = 4.292,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  31
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.025, r2 = 2.725, r3 = 2.829, r4 = 4.829,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  32
 &rst  iat = 10,  8, iresid = 1, atnam(1)='H5',atnam(2)='H2''2',
       r1 = 0.011, r2 = 3.111, r3 = 3.336, r4 = 5.336,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  33
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.093, r2 = 2.793, r3 = 2.963, r4 = 4.963,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  34
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.090, r2 = 3.890, r3 = 3.990, r4 = 5.990,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  35
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.014, r2 = 3.414, r3 = 3.692, r4 = 5.692,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  36
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.010, r2 = 3.510, r3 = 3.943, r4 = 5.943,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  37
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.063, r2 = 2.263, r3 = 2.363, r4 = 4.363,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  38
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.020, r2 = 2.620, r3 = 2.720, r4 = 4.720,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  39
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.043, r2 = 3.343, r3 = 3.753, r4 = 5.753,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  40
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.013, r2 = 2.413, r3 = 2.513, r4 = 4.513,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  41
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.039, r2 = 3.339, r3 = 3.838, r4 = 5.838,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  42
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.035, r2 = 3.035, r3 = 3.185, r4 = 5.185,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  43
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.010, r2 = 3.210, r3 = 3.310, r4 = 5.310,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  44
 &rst  iat = 12, 10, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.083, r2 = 3.883, r3 = 5.017, r4 = 7.017,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  45
 &rst  iat = 12, 10, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.004, r2 = 3.504, r3 = 3.676, r4 = 5.676,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  46
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.017, r2 = 3.617, r3 = 3.830, r4 = 5.830,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  47
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.009, r2 = 2.909, r3 = 3.027, r4 = 5.027,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  48
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.008, r2 = 3.908, r3 = 5.052, r4 = 7.052,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number  49
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 0.037, r2 = 3.437, r3 = 3.543, r4 = 5.543,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  50
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.004, r2 = 4.504, r3 = 5.100, r4 = 7.100,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number  51
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.016, r2 = 3.216, r3 = 3.404, r4 = 5.404,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  52
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.090, r2 = 2.190, r3 = 2.343, r4 = 4.343,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  53
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.093, r2 = 2.593, r3 = 2.693, r4 = 4.693,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  54
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.030, r2 = 3.230, r3 = 3.530, r4 = 5.530,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  55
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.062, r2 = 2.362, r3 = 2.462, r4 = 4.462,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  56
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.083, r2 = 2.883, r3 = 3.044, r4 = 5.044,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  57
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.037, r2 = 2.837, r3 = 2.960, r4 = 4.960,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  58
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.065, r2 = 3.065, r3 = 3.165, r4 = 5.165,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  59
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.081, r2 = 2.981, r3 = 3.106, r4 = 5.106,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  60
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.022, r2 = 3.622, r3 = 3.922, r4 = 5.922,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  61
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.006, r2 = 3.106, r3 = 3.664, r4 = 5.664,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  62
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.025, r2 = 2.425, r3 = 2.525, r4 = 4.525,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  63
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.080, r2 = 2.580, r3 = 2.680, r4 = 4.680,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  64
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.003, r2 = 3.303, r3 = 3.510, r4 = 5.510,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  65
# distance constraint number  66
 &rst  iat = 17, 15, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.089, r2 = 3.189, r3 = 3.551, r4 = 5.551,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  67
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.025, r2 = 3.625, r3 = 4.075, r4 = 6.075,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  68
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.013, r2 = 2.113, r3 = 2.222, r4 = 4.222,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  69
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.064, r2 = 2.764, r3 = 2.896, r4 = 4.896,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  70
 &rst  iat = 19, 17, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 0.060, r2 = 3.960, r3 = 4.160, r4 = 6.160,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  71
 &rst  iat = 19, 17, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.040, r2 = 2.440, r3 = 2.540, r4 = 4.540,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  72
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.015, r2 = 3.315, r3 = 3.515, r4 = 5.515,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  73
 &rst  iat = 19, 17, iresid = 1, atnam(1)='H5',atnam(2)='H8',
       r1 = 0.041, r2 = 3.941, r3 = 4.083, r4 = 6.083,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  74
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.020, r2 = 2.820, r3 = 2.920, r4 = 4.920,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  75
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.030, r2 = 2.730, r3 = 3.904, r4 = 5.904,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  76
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.062, r2 = 2.262, r3 = 2.362, r4 = 4.362,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  77
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.033, r2 = 2.633, r3 = 2.884, r4 = 4.884,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  78
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.034, r2 = 3.434, r3 = 3.996, r4 = 5.996,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  79
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.000, r2 = 3.100, r3 = 3.463, r4 = 5.463,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  80
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.073, r2 = 2.973, r3 = 3.073, r4 = 5.073,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  81
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.068, r2 = 2.868, r3 = 2.982, r4 = 4.982,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  82
 &rst  iat = 21, 19, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.050, r2 = 3.450, r3 = 4.116, r4 = 6.116,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  83
 &rst  iat = 21, 19, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.010, r2 = 3.010, r3 = 3.110, r4 = 5.110,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  84
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.002, r2 = 3.802, r3 = 4.058, r4 = 6.058,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  85
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.047, r2 = 2.647, r3 = 2.820, r4 = 4.820,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  86
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.091, r2 = 2.191, r3 = 2.292, r4 = 4.292,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  87
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.025, r2 = 2.725, r3 = 2.829, r4 = 4.829,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  88
 &rst  iat = 23, 21, iresid = 1, atnam(1)='H5',atnam(2)='H2''2',
       r1 = 0.012, r2 = 3.112, r3 = 3.338, r4 = 5.338,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  89
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.093, r2 = 2.793, r3 = 2.963, r4 = 4.963,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  90
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.090, r2 = 3.890, r3 = 3.990, r4 = 5.990,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  91
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.014, r2 = 3.414, r3 = 3.692, r4 = 5.692,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  92
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.010, r2 = 3.510, r3 = 3.943, r4 = 5.943,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  93
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.063, r2 = 2.263, r3 = 2.363, r4 = 4.363,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  94
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.020, r2 = 2.620, r3 = 2.720, r4 = 4.720,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  95
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.043, r2 = 3.343, r3 = 3.753, r4 = 5.753,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  96
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.013, r2 = 2.413, r3 = 2.513, r4 = 4.513,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  97
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.039, r2 = 3.339, r3 = 3.838, r4 = 5.838,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  98
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.035, r2 = 3.035, r3 = 3.185, r4 = 5.185,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  99
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.010, r2 = 3.210, r3 = 3.310, r4 = 5.310,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 100
 &rst  iat = 25, 23, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.083, r2 = 3.883, r3 = 5.017, r4 = 7.017,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 101
 &rst  iat = 25, 23, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.004, r2 = 3.504, r3 = 3.676, r4 = 5.676,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 102
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.017, r2 = 3.617, r3 = 3.830, r4 = 5.830,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 103
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.009, r2 = 2.909, r3 = 3.027, r4 = 5.027,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 104
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.008, r2 = 3.908, r3 = 5.052, r4 = 7.052,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 105
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 0.037, r2 = 3.437, r3 = 3.543, r4 = 5.543,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 106
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.004, r2 = 4.504, r3 = 5.100, r4 = 7.100,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 107
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.016, r2 = 3.216, r3 = 3.404, r4 = 5.404,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 108
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.090, r2 = 2.190, r3 = 2.343, r4 = 4.343,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 109
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.093, r2 = 2.593, r3 = 2.693, r4 = 4.693,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 110
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.030, r2 = 3.230, r3 = 3.530, r4 = 5.530,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 111
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.062, r2 = 2.362, r3 = 2.462, r4 = 4.462,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 112
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.083, r2 = 2.883, r3 = 3.044, r4 = 5.044,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 113
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.041, r2 = 4.441, r3 = 4.889, r4 = 6.889,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 114
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''1',atnam(2)='H5',
       r1 = 0.060, r2 = 3.760, r3 = 3.960, r4 = 5.960,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 115
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.000, r2 = 3.300, r3 = 3.500, r4 = 5.500,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 116
 &rst  iat =  4,  2, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 0.003, r2 = 4.103, r3 = 4.242, r4 = 6.242,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 117
 &rst  iat =  4,  2, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.070, r2 = 3.670, r3 = 3.870, r4 = 5.870,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 118
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.085, r2 = 2.085, r3 = 2.285, r4 = 4.285,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 119
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 0.084, r2 = 3.484, r3 = 3.791, r4 = 5.791,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 120
 &rst  iat =  6,  4, iresid = 1, atnam(1)='H5',atnam(2)='H2''2',
       r1 = 0.009, r2 = 3.009, r3 = 3.176, r4 = 5.176,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 121
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.094, r2 = 3.994, r3 = 4.616, r4 = 6.616,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 122
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.000, r2 = 3.600, r3 = 3.740, r4 = 5.740,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 123
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.005, r2 = 3.805, r3 = 5.960, r4 = 7.960,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 124
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''1',atnam(2)='H5',
       r1 = 0.020, r2 = 3.920, r3 = 4.020, r4 = 6.020,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 125
 &rst  iat =  8,  6, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 0.045, r2 = 4.445, r3 = 5.030, r4 = 7.030,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 126
 &rst  iat = 10,  8, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 0.085, r2 = 2.985, r3 = 3.185, r4 = 5.185,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 127
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 0.041, r2 = 3.641, r3 = 3.979, r4 = 5.979,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 128
 &rst  iat = 10,  8, iresid = 1, atnam(1)='H5',atnam(2)='H2''1',
       r1 = 0.031, r2 = 3.631, r3 = 3.739, r4 = 5.739,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 129
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.008, r2 = 4.508, r3 = 5.292, r4 = 7.292,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 130
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H5',
       r1 = 0.060, r2 = 3.960, r3 = 4.200, r4 = 6.200,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 131
 &rst  iat = 12, 10, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 0.041, r2 = 4.341, r3 = 4.794, r4 = 6.794,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 132
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.042, r2 = 4.442, r3 = 4.883, r4 = 6.883,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 133
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H5',
       r1 = 0.060, r2 = 3.760, r3 = 3.960, r4 = 5.960,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 134
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.000, r2 = 3.300, r3 = 3.500, r4 = 5.500,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 135
 &rst  iat = 17, 15, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 0.003, r2 = 4.103, r3 = 4.242, r4 = 6.242,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 136
 &rst  iat = 17, 15, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.070, r2 = 3.670, r3 = 3.870, r4 = 5.870,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 137
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.085, r2 = 2.085, r3 = 2.285, r4 = 4.285,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 138
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 0.084, r2 = 3.484, r3 = 3.791, r4 = 5.791,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 139
 &rst  iat = 19, 17, iresid = 1, atnam(1)='H5',atnam(2)='H2''2',
       r1 = 0.009, r2 = 3.009, r3 = 3.176, r4 = 5.176,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 140
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.094, r2 = 3.994, r3 = 4.616, r4 = 6.616,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 141
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.000, r2 = 3.600, r3 = 3.740, r4 = 5.740,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 142
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.005, r2 = 3.805, r3 = 5.960, r4 = 7.960,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 143
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H5',
       r1 = 0.020, r2 = 3.920, r3 = 4.020, r4 = 6.020,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 144
 &rst  iat = 21, 19, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 0.045, r2 = 4.445, r3 = 5.030, r4 = 7.030,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 145
 &rst  iat = 23, 21, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 0.085, r2 = 2.985, r3 = 3.185, r4 = 5.185,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 146
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 0.041, r2 = 3.641, r3 = 3.979, r4 = 5.979,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 147
 &rst  iat = 23, 21, iresid = 1, atnam(1)='H5',atnam(2)='H2''1',
       r1 = 0.031, r2 = 3.631, r3 = 3.739, r4 = 5.739,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 148
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.008, r2 = 4.508, r3 = 5.292, r4 = 7.292,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 149
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''1',atnam(2)='H5',
       r1 = 0.060, r2 = 3.960, r3 = 4.195, r4 = 6.195,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 150
 &rst  iat = 25, 23, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 0.041, r2 = 4.341, r3 = 4.794, r4 = 6.794,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 151
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 0.035, r2 = 4.235, r3 = 4.435, r4 = 6.435,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 152
# distance constraint number 153
 &rst  iat =  4,  2, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.015, r2 = 3.915, r3 = 4.115, r4 = 6.115,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 154
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
       r1 = 0.080, r2 = 5.080, r3 = 5.560, r4 = 7.560,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 155
# distance constraint number 156
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.005, r2 = 3.005, r3 = 3.205, r4 = 5.205,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 157
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.010, r2 = 3.010, r3 = 3.210, r4 = 5.210,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 158
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
       r1 = 0.095, r2 = 4.495, r3 = 4.695, r4 = 6.695,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 159
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 0.035, r2 = 4.235, r3 = 4.435, r4 = 6.435,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 160
# distance constraint number 161
 &rst  iat = 17, 15, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.015, r2 = 3.915, r3 = 4.115, r4 = 6.115,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 162
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
       r1 = 0.080, r2 = 5.080, r3 = 5.560, r4 = 7.560,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 163
# distance constraint number 164
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.005, r2 = 3.005, r3 = 3.205, r4 = 5.205,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 165
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.010, r2 = 3.010, r3 = 3.210, r4 = 5.210,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 166
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
       r1 = 0.095, r2 = 4.495, r3 = 4.695, r4 = 6.695,
       rk2 =2.000, rk3 =2.000, &end

# sugar torsion from J-value (modified Karplus Equation) error +-0.5Hz
# JrMM derived sugar torsion, range +-2.5 degrees, ext. 10 degrees
# sequence: d(CGCGCG)2
# sugar torsion C1,C7 , rk2, rk3 = 5 x kdist (10) = 50
 &rst  iat=6,8,9,25,r1=-34.0,r2=-24.0,r3=-19.0,r4=-9.0,rk2=50,rk3=50,&end
 &rst  iat=8,9,25,23,r1=21.9,r2=31.9,r3=36.9,r4=46.9,&end
 &rst  iat=9,25,23,6,r1=-45.6,r2=-35.6,r3=-30.6,r4=-20.6,&end
 &rst  iat=25,23,6,8,r1=9.7,r2=19.7,r3=24.7,r4=34.7,&end
 &rst  iat=23,6,8,9,r1=-13.1,r2=-3.1,r3=1.9,r4=11.9,&end
#
 &rst  iat=194,196,197,213,r1=-34.0,r2=-24.0,r3=-19.0,r4=-9.0,&end
 &rst  iat=196,197,213,211,r1=21.9,r2=31.9,r3=36.9,r4=46.9,&end
 &rst  iat=197,213,211,194,r1=-45.6,r2=-35.6,r3=-30.6,r4=-20.6,&end
 &rst  iat=213,211,194,196,r1=9.7,r2=19.7,r3=24.7,r4=34.7,&end
 &rst  iat=211,194,196,197,r1=-13.1,r2=-3.1,r3=1.9,r4=11.9,&end

# sugar torsion G2,G8
 &rst  iat=36,38,39,58,r1=-27.7,r2=-17.7,r3=-12.7,r4=-2.7,&end
 &rst  iat=38,39,58,56,r1=18.1,r2=28.1,r3=33.1,r4=43.1,&end
 &rst  iat=39,58,56,36,r1=-45.4,r2=-35.4,r3=-30.4,r4=-20.4,&end
 &rst  iat=58,56,36,38,r1=13.3,r2=23.3,r3=28.3,r4=38.3,&end
 &rst  iat=56,36,38,39,r1=-19.4,r2=-9.4,r3=-4.4,r4=5.6,&end
#
 &rst  iat=224,226,227,246,r1=-27.7,r2=-17.7,r3=-12.7,r4=-2.7,&end
 &rst  iat=226,227,246,244,r1=18.1,r2=28.1,r3=33.1,r4=43.1,&end
 &rst  iat=227,246,244,224,r1=-45.4,r2=-35.4,r3=-30.4,r4=-20.4,&end
 &rst  iat=246,244,224,226,r1=13.3,r2=23.3,r3=28.3,r4=38.3,&end
 &rst  iat=244,224,226,227,r1=-19.4,r2=-9.4,r3=-4.4,r4=5.6,&end

# sugar torsion C3,C9
 &rst  iat=69,71,72,88,r1=-31.9,r2=-21.9,r3=-16.9,r4=-6.9,&end
 &rst  iat=71,72,88,86,r1=20.4,r2=30.4,r3=35.4,r4=45.4,&end
 &rst  iat=72,88,86,69,r1=-45.1,r2=-35.1,r3=-30.1,r4=-20.1,&end
 &rst  iat=88,86,69,71,r1=10.4,r2=20.4,r3=25.4,r4=35.4,&end
 &rst  iat=86,69,71,72,r1=-14.8,r2=-4.8,r3=0.2,r4=10.2,&end
#
 &rst  iat=257,259,260,276,r1=-31.9,r2=-21.9,r3=-16.9,r4=-6.9,&end
 &rst  iat=259,260,276,274,r1=20.4,r2=30.4,r3=35.4,r4=45.4,&end
 &rst  iat=260,276,274,257,r1=-45.1,r2=-35.1,r3=-30.1,r4=-20.1,&end
 &rst  iat=276,274,257,259,r1=10.4,r2=20.4,r3=25.4,r4=35.4,&end
 &rst  iat=274,257,259,260,r1=-14.8,r2=-4.8,r3=0.2,r4=10.2,&end

# sugar torsion G4,G10
 &rst  iat=99,101,102,121,r1=-36.6,r2=-26.6,r3=-21.6,r4=-11.6,&end
 &rst  iat=101,102,121,119,r1=24.4,r2=34.4,r3=39.4,r4=49.4,&end
 &rst  iat=102,121,119,99,r1=-46.8,r2=-36.8,r3=-31.8,r4=-21.8,&end
 &rst  iat=121,119,99,101,r1=9.5,r2=19.5,r3=24.5,r4=34.5,&end
 &rst  iat=119,99,101,102,r1=-11.4,r2=-1.4,r3=3.6,r4=13.6,&end
#
 &rst  iat=287,289,290,309,r1=-36.6,r2=-26.6,r3=-21.6,r4=-11.6,&end
 &rst  iat=289,290,309,307,r1=24.4,r2=34.4,r3=39.4,r4=49.4,&end
 &rst  iat=290,309,307,287,r1=-46.8,r2=-36.8,r3=-31.8,r4=-21.8,&end
 &rst  iat=309,307,287,289,r1=9.5,r2=19.5,r3=24.5,r4=34.5,&end
 &rst  iat=307,287,289,290,r1=-11.4,r2=-1.4,r3=3.6,r4=13.6,&end

# sugar torsion C5,C11
 &rst  iat=132,134,135,151,r1=-28.4,r2=-18.4,r3=-13.4,r4=-3.4,&end
 &rst  iat=134,135,151,149,r1=17.9,r2=27.9,r3=32.9,r4=42.9,&end
 &rst  iat=135,151,149,132,r1=-44.5,r2=-34.5,r3=-29.5,r4=-19.5,&end
 &rst  iat=151,149,132,134,r1=11.7,r2=21.7,r3=26.7,r4=36.7,&end
 &rst  iat=149,132,134,135,r1=-17.9,r2=-7.9,r3=-2.9,r4=7.1,&end
#
 &rst  iat=320,322,323,339,r1=-28.4,r2=-18.4,r3=-13.4,r4=-3.4,&end
 &rst  iat=322,323,339,337,r1=17.9,r2=27.9,r3=32.9,r4=42.9,&end
 &rst  iat=323,339,337,320,r1=-44.5,r2=-34.5,r3=-29.5,r4=-19.5,&end
 &rst  iat=339,337,320,322,r1=11.7,r2=21.7,r3=26.7,r4=36.7,&end
 &rst  iat=337,320,322,323,r1=-17.9,r2=-7.9,r3=-2.9,r4=7.1,&end

# sugar torsion G6,G12
 &rst  iat=162,164,165,184,r1=-25.7,r2=-15.7,r3=-10.7,r4=-0.7,&end
 &rst  iat=164,165,184,182,r1=16.7,r2=26.7,r3=31.7,r4=41.7,&end
 &rst  iat=165,184,182,162,r1=-45.1,r2=-35.1,r3=-30.1,r4=-20.1,&end
 &rst  iat=184,182,162,164,r1=14.1,r2=24.1,r3=29.1,r4=39.1,&end
 &rst  iat=182,162,164,165,r1=-21.1,r2=-11.1,r3=-6.1,r4=3.9,&end
#
 &rst  iat=350,352,353,372,r1=-25.7,r2=-15.7,r3=-10.7,r4=-0.7,&end
 &rst  iat=352,353,372,370,r1=16.7,r2=26.7,r3=31.7,r4=41.7,&end
 &rst  iat=353,372,370,350,r1=-45.1,r2=-35.1,r3=-30.1,r4=-20.1,&end
 &rst  iat=372,370,350,352,r1=14.1,r2=24.1,r3=29.1,r4=39.1,&end
 &rst  iat=370,350,352,353,r1=-21.1,r2=-11.1,r3=-6.1,r4=3.9,&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=17,361,-1,-1,iresid=0,r1=0,r2=2.81,r3=3.01,r4=3.31,
                                rk2=5,rk3=5,&end
 &rst iat=20,362,r1=0,r2=2.85,r3=3.05,r4=3.35,&end
 &rst iat=22,365,r1=0,r2=2.76,r3=2.96,r4=3.26,&end
# H-bond distance G2-C11
 &rst iat=47,331,-1,-1,r1=0,r2=2.81,r3=3.01,r4=3.31,&end
 &rst iat=48,334,-1,-1,r1=0,r2=2.85,r3=3.05,r4=3.35,&end
 &rst iat=51,336,-1,-1,r1=0,r2=2.76,r3=2.96,r4=3.26,&end
# H-bond distance C3-G10
 &rst iat=80,298,-1,-1,r1=0,r2=2.81,r3=3.01,r4=3.31,&end
 &rst iat=83,299,-1,-1,r1=0,r2=2.85,r3=3.05,r4=3.35,&end
 &rst iat=85,302,-1,-1,r1=0,r2=2.76,r3=2.96,r4=3.26,&end
# H-bond distance G4-C9
 &rst iat=110,268,-1,-1,r1=0,r2=2.81,r3=3.01,r4=3.31,&end
 &rst iat=111,271,-1,-1,r1=0,r2=2.85,r3=3.05,r4=3.35,&end
 &rst iat=114,273,-1,-1,r1=0,r2=2.76,r3=2.96,r4=3.26,&end
# H-bond distance C5-G8
 &rst iat=143,235,-1,-1,r1=0,r2=2.81,r3=3.01,r4=3.31,&end
 &rst iat=146,236,-1,-1,r1=0,r2=2.85,r3=3.05,r4=3.35,&end
 &rst iat=148,239,-1,-1,r1=0,r2=2.76,r3=2.96,r4=3.26,&end
# H-bond distance G6-C7
 &rst iat=173,205,-1,-1,r1=0,r2=2.81,r3=3.01,r4=3.31,&end
 &rst iat=174,208,-1,-1,r1=0,r2=2.85,r3=3.05,r4=3.35,&end
 &rst iat=177,210,-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=17,18,361,-1,iresid=0,r1=150,r2=170,r3=190,r4=210,
                                rk2=5,rk3=5,&end
 &rst iat=20,363,362,-1,r2=170,r3=190,&end
 &rst iat=22,366,365,-1,r2=170,r3=190,&end
# H-bond angle G2-C11
 &rst iat=47,332,331,-1,r2=170,r3=190,&end
 &rst iat=48,49,334,-1,r2=170,r3=190,&end
 &rst iat=51,52,336,-1,r2=170,r3=190,&end
# H-bond angle C3-G10
 &rst iat=80,81,298,-1,r2=170,r3=190,&end
 &rst iat=83,300,299,-1,r2=170,r3=190,&end
 &rst iat=85,303,302,-1,r2=170,r3=190,&end
# H-bond angle G4-C9
 &rst iat=110,269,268,-1,r2=170,r3=190,&end
 &rst iat=111,112,271,-1,r2=170,r3=190,&end
 &rst iat=114,115,273,-1,r2=170,r3=190,&end
# H-bond angle C5-G8
 &rst iat=143,144,235,-1,r2=170,r3=190,&end
 &rst iat=146,237,236,-1,r2=170,r3=190,&end
 &rst iat=148,240,239,-1,r2=170,r3=190,&end
# H-bond angle G6-C7
 &rst iat=173,206,205,-1,r2=170,r3=190,&end
 &rst iat=174,175,208,-1,r2=170,r3=190,&end
 &rst iat=177,178,210,-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.
## sequence: d(CGCGCG)2
# 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=194,211,216,217,r1=-168.8,r2=-158.8,r3=-153.8,r4=-143.8,&end
 &rst  iat=24,23,28,29,r1=-49.4,r2=-39.4,r3=-34.4,r4=-24.4,&end
 &rst  iat=212,211,216,217,r1=-49.4,r2=-39.4,r3=-34.4,r4=-24.4,&end
# from G2 and G8   =================================================
 &rst  iat=29,32,33,36,r1=139.7,r2=149.7,r3=154.7,r4=164.7,
       rk2=50,rk3=50,&end
 &rst  iat=36,56,61,62,r1=-164.7,r2=-154.7,r3=-149.7,r4=-139.7,
       rk2=50,rk3=50,&end
 &rst  iat=57,56,61,62,r1=-44.7,r2=-34.7,r3=-29.7,r4=-19.7,&end
 &rst  iat=217,220,221,224,r1=139.7,r2=149.7,r3=154.7,r4=164.7,
       rk2=50,rk3=50,&end
 &rst  iat=224,244,249,250,r1=-164.7,r2=-154.7,r3=-149.7,r4=-139.7,
       rk2=50,rk3=50,&end
 &rst  iat=245,244,249,250,r1=-44.7,r2=-34.7,r3=-29.7,r4=-19.7,&end
# from G3 and G9   =================================================
 &rst  iat=62,65,66,69,r1=-186.3,r2=-176.3,r3=-171.3,r4=-161.3,
       rk2=50,rk3=50,&end
 &rst  iat=69,86,91,92,r1=-186.3,r2=-176.3,r3=-171.3,r4=-161.3,
       rk2=50,rk3=50,&end
 &rst  iat=87,86,91,92,r1=-64.2,r2=-54.2,r3=-49.2,r4=-39.2,&end
 &rst  iat=250,253,254,257,r1=-186.3,r2=-176.3,r3=-171.3,r4=-161.3,
       rk2=50,rk3=50,&end
 &rst  iat=257,274,279,280,r1=-186.3,r2=-176.3,r3=-171.3,r4=-161.3,
       rk2=50,rk3=50,&end
 &rst  iat=275,274,279,280,r1=-64.2,r2=-54.2,r3=-49.2,r4=-39.2,&end
# from C4 and C10   =================================================
 &rst  iat=92,95,96,99,r1=-163.9,r2=-153.9,r3=-148.9,r4=-138.9,
       rk2=50,rk3=50,&end
 &rst  iat=99,119,124,125,r1=-163.9,r2=-153.9,r3=-148.9,r4=-138.9,
       rk2=50,rk3=50,&end
 &rst  iat=120,119,124,125,r1=-43.9,r2=-33.9,r3=-28.9,r4=-18.9,&end
 &rst  iat=280,283,284,287,r1=-163.9,r2=-153.9,r3=-148.9,r4=-138.9,
       rk2=50,rk3=50,&end
 &rst  iat=287,307,312,313,r1=-163.9,r2=-153.9,r3=-148.9,r4=-138.9,
       rk2=50,rk3=50,&end
 &rst  iat=308,307,312,313,r1=-43.9,r2=-33.9,r3=-28.9,r4=-18.9,&end
# from C5 and C11   =================================================
 &rst  iat=125,128,129,132,r1=148.7,r2=158.7,r3=163.7,r4=173.7,
       rk2=50,rk3=50,&end
 &rst  iat=132,149,154,155,r1=-173.7,r2=-163.7,r3=-158.7,r4=-148.7,
       rk2=50,rk3=50,&end
 &rst  iat=150,149,154,155,r1=-54.1,r2=-44.1,r3=-39.1,r4=-29.1,&end
 &rst  iat=313,316,317,320,r1=148.7,r2=158.7,r3=163.7,r4=173.7,
       rk2=50,rk3=50,&end
 &rst  iat=320,337,342,343,r1=-173.7,r2=-163.7,r3=-158.7,r4=-148.7,
       rk2=50,rk3=50,&end
 &rst  iat=338,337,342,343,r1=-54.1,r2=-44.1,r3=-39.1,r4=-29.1,&end
# from G6 and G12  ==================================================
 &rst  iat=155,158,159,162,r1=-169.7,r2=-159.7,r3=-154.7,r4=-144.7,
       rk2=50,rk3=50,&end
 &rst  iat=343,346,347,350,r1=-169.7,r2=-159.7,r3=-154.7,r4=-144.7,
       rk2=50,rk3=50,&end



  Entry H atom name         Submitted Coord H atom name
    1   1H5*    C   1           H5'1       C   1   2.434 -10.229  -9.191
    2   2H5*    C   1           H5'2       C   1   2.410 -11.092  -7.640
    3    H4*    C   1           H4'        C   1   4.171  -9.313  -7.637
    4    H3*    C   1           H3'        C   1   2.236  -9.668  -5.531
    5   1H2*    C   1           H2'1       C   1   2.843  -6.631  -5.560
    6   2H2*    C   1           H2'2       C   1   1.282  -7.331  -5.908
    7    H1*    C   1           H1'        C   1   3.949  -6.355  -7.129
    8   1H4     C   1           H41        C   1  -1.502  -2.855  -8.492
    9   2H4     C   1           H42        C   1  -0.214  -1.733  -8.067
   10    H5     C   1           H5         C   1  -1.093  -5.361  -8.468
   11    H6     C   1           H6         C   1   0.762  -7.027  -8.202
   12    H5T    C   1           H5'        C   1   0.668  -9.013  -8.466
   13   1H5*    G   2           H5'1       G   2   6.886  -8.233  -4.898
   14   2H5*    G   2           H5'2       G   2   7.506  -8.689  -3.302
   15    H4*    G   2           H4'        G   2   8.371  -6.481  -4.220
   16    H3*    G   2           H3'        G   2   7.833  -6.892  -1.587
   17   1H2*    G   2           H2'1       G   2   6.365  -4.701  -1.168
   18   2H2*    G   2           H2'2       G   2   5.519  -6.227  -1.608
   19    H1*    G   2           H1'        G   2   6.385  -3.880  -3.282
   20    H8     G   2           H8         G   2   3.593  -6.555  -2.826
   21    H1     G   2           H1         G   2   1.516  -0.695  -4.546
   22   1H2     G   2           H21        G   2   4.908   0.147  -4.166
   23   2H2     G   2           H22        G   2   3.283   0.761  -4.400
   24   1H5*    C   3           H5'1       C   3   8.782  -2.317  -2.470
   25   2H5*    C   3           H5'2       C   3  10.083  -1.942  -1.335
   26    H4*    C   3           H4'        C   3   8.829  -0.020  -1.676
   27    H3*    C   3           H3'        C   3   9.000  -0.783   1.027
   28   1H2*    C   3           H2'1       C   3   6.467   0.640   1.224
   29   2H2*    C   3           H2'2       C   3   6.506  -1.089   1.197
   30    H1*    C   3           H1'        C   3   6.164   1.046  -1.008
   31   1H4     C   3           H41        C   3   1.446  -3.735  -0.661
   32   2H4     C   3           H42        C   3   0.601  -2.249  -1.016
   33    H5     C   3           H5         C   3   3.797  -3.778  -0.080
   34    H6     C   3           H6         C   3   5.951  -2.431  -0.458
   35   1H5*    G   4           H5'1       G   4   7.163   4.136   0.454
   36   2H5*    G   4           H5'2       G   4   8.094   4.660   1.877
   37    H4*    G   4           H4'        G   4   5.653   5.392   1.949
   38    H3*    G   4           H3'        G   4   6.931   4.843   4.213
   39   1H2*    G   4           H2'1       G   4   4.362   3.946   4.880
   40   2H2*    G   4           H2'2       G   4   5.355   2.569   4.495
   41    H1*    G   4           H1'        G   4   3.347   4.079   3.019
   42    H8     G   4           H8         G   4   4.911   0.581   3.735
   43    H1     G   4           H1         G   4  -1.009   0.414   1.312
   44   1H2     G   4           H21        G   4  -0.664   3.922   1.269
   45   2H2     G   4           H22        G   4  -1.764   2.579   1.039
   46   1H5*    C   5           H5'1       C   5   3.088   7.040   3.706
   47   2H5*    C   5           H5'2       C   5   2.738   8.252   4.932
   48    H4*    C   5           H4'        C   5   0.856   7.275   4.114
   49    H3*    C   5           H3'        C   5   1.305   7.113   6.906
   50   1H2*    C   5           H2'1       C   5  -0.844   5.159   6.782
   51   2H2*    C   5           H2'2       C   5   0.804   4.637   7.252
   52    H1*    C   5           H1'        C   5  -0.818   4.947   4.411
   53   1H4     C   5           H41        C   5   2.025  -0.966   5.872
   54   2H4     C   5           H42        C   5   0.406  -1.321   5.323
   55    H5     C   5           H5         C   5   2.748   1.329   6.390
   56    H6     C   5           H6         C   5   2.367   3.721   5.639
   57   1H5*    G   6           H5'1       G   6  -3.435   6.806   5.562
   58   2H5*    G   6           H5'2       G   6  -3.943   8.311   6.350
   59    H4*    G   6           H4'        G   6  -5.818   6.787   6.472
   60    H3*    G   6           H3'        G   6  -4.741   7.876   8.842
   61   1H2*    G   6           H2'1       G   6  -5.694   5.532   9.979
   62   2H2*    G   6           H2'2       G   6  -3.962   5.805  10.060
   63    H1*    G   6           H1'        G   6  -5.840   3.997   8.285
   64    H8     G   6           H8         G   6  -2.236   5.237   8.875
   65    H1     G   6           H1         G   6  -2.618  -1.035   7.538
   66   1H2     G   6           H21        G   6  -6.043  -0.247   7.008
   67   2H2     G   6           H22        G   6  -4.825  -1.507   6.992
   68   1H5*    C   7           H5'1       C   7  -3.963  -9.296   9.597
   69   2H5*    C   7           H5'2       C   7  -4.070 -10.231   8.091
   70    H4*    C   7           H4'        C   7  -5.578  -8.216   7.999
   71    H3*    C   7           H3'        C   7  -3.730  -8.952   5.914
   72   1H2*    C   7           H2'1       C   7  -3.856  -5.860   5.815
   73   2H2*    C   7           H2'2       C   7  -2.420  -6.779   6.200
   74    H1*    C   7           H1'        C   7  -4.899  -5.347   7.367
   75   1H4     C   7           H41        C   7   1.046  -2.710   8.616
   76   2H4     C   7           H42        C   7  -0.044  -1.415   8.137
   77    H5     C   7           H5         C   7   0.240  -5.117   8.695
   78    H6     C   7           H6         C   7  -1.856  -6.474   8.485
   79    H5T    C   7           H5'        C   7  -1.909  -9.878   8.763
   80   1H5*    G   8           H5'1       G   8  -8.095  -6.825   5.206
   81   2H5*    G   8           H5'2       G   8  -8.784  -7.239   3.626
   82    H4*    G   8           H4'        G   8  -9.282  -4.886   4.453
   83    H3*    G   8           H3'        G   8  -8.827  -5.484   1.840
   84   1H2*    G   8           H2'1       G   8  -7.030  -3.574   1.337
   85   2H2*    G   8           H2'2       G   8  -6.436  -5.196   1.841
   86    H1*    G   8           H1'        G   8  -6.911  -2.676   3.416
   87    H8     G   8           H8         G   8  -4.583  -5.777   3.076
   88    H1     G   8           H1         G   8  -1.592  -0.260   4.565
   89   1H2     G   8           H21        G   8  -4.808   1.096   4.140
   90   2H2     G   8           H22        G   8  -3.105   1.453   4.354
   91   1H5*    C   9           H5'1       C   9  -9.031  -0.784   2.535
   92   2H5*    C   9           H5'2       C   9 -10.259  -0.252   1.382
   93    H4*    C   9           H4'        C   9  -8.714   1.457   1.649
   94    H3*    C   9           H3'        C   9  -9.014   0.623  -1.021
   95   1H2*    C   9           H2'1       C   9  -6.287   1.614  -1.268
   96   2H2*    C   9           H2'2       C   9  -6.602  -0.084  -1.172
   97    H1*    C   9           H1'        C   9  -5.915   2.056   0.946
   98   1H4     C   9           H41        C   9  -2.022  -3.427   0.805
   99   2H4     C   9           H42        C   9  -0.950  -2.081   1.102
  100    H5     C   9           H5         C   9  -4.351  -3.117   0.219
  101    H6     C   9           H6         C   9  -6.261  -1.429   0.537
  102   1H5*    G  10           H5'1       G  10  -6.413   5.206  -0.641
  103   2H5*    G  10           H5'2       G  10  -7.253   5.813  -2.087
  104    H4*    G  10           H4'        G  10  -4.727   6.142  -2.180
  105    H3*    G  10           H3'        G  10  -6.084   5.714  -4.425
  106   1H2*    G  10           H2'1       G  10  -3.693   4.393  -5.047
  107   2H2*    G  10           H2'2       G  10  -4.892   3.208  -4.611
  108    H1*    G  10           H1'        G  10  -2.664   4.436  -3.190
  109    H8     G  10           H8         G  10  -4.769   1.208  -3.771
  110    H1     G  10           H1         G  10   1.057   0.194  -1.325
  111   1H2     G  10           H21        G  10   1.277   3.711  -1.423
  112   2H2     G  10           H22        G  10   2.149   2.220  -1.136
  113   1H5*    C  11           H5'1       C  11  -1.936   7.287  -3.996
  114   2H5*    C  11           H5'2       C  11  -1.401   8.377  -5.269
  115    H4*    C  11           H4'        C  11   0.303   7.145  -4.407
  116    H3*    C  11           H3'        C  11  -0.177   6.943  -7.192
  117   1H2*    C  11           H2'1       C  11   1.632   4.679  -6.983
  118   2H2*    C  11           H2'2       C  11  -0.080   4.408  -7.436
  119    H1*    C  11           H1'        C  11   1.582   4.570  -4.605
  120   1H4     C  11           H41        C  11  -2.174  -0.867  -5.830
  121   2H4     C  11           H42        C  11  -0.630  -1.454  -5.264
  122    H5     C  11           H5         C  11  -2.523   1.490  -6.444
  123    H6     C  11           H6         C  11  -1.762   3.820  -5.791
  124   1H5*    G  12           H5'1       G  12   4.458   5.938  -5.824
  125   2H5*    G  12           H5'2       G  12   5.197   7.309  -6.671
  126    H4*    G  12           H4'        G  12   6.803   5.501  -6.725
  127    H3*    G  12           H3'        G  12   5.906   6.651  -9.141
  128   1H2*    G  12           H2'1       G  12   6.467   4.140 -10.179
  129   2H2*    G  12           H2'2       G  12   4.801   4.683 -10.276
  130    H1*    G  12           H1'        G  12   6.373   2.672  -8.423
  131    H8     G  12           H8         G  12   3.011   4.447  -9.073
  132    H1     G  12           H1         G  12   2.391  -1.746  -7.482
  133   1H2     G  12           H21        G  12   5.900  -1.495  -6.976
  134   2H2     G  12           H22        G  12   4.497  -2.543  -6.913
   
  No H/Q in entry =         134