*HEADER   DEOXYRIBONUCLEIC ACID                   26-JUN-96   1UQB    
*TITLE    SELF-COMPLEMENTARY DNA 5'-D(CAGCTG)2, NMR, MINIMIZED AVERAGE
*TITLE   2 STRUCTURE                                                  
*COMPND   MOL_ID: 1;                                                  
*COMPND  2 MOLECULE: DNA (5'-D(CAGCTG)-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, 6.4 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 1UQB    0                                      

RESTRAINT FILE:

# sequence: d(CAGCTG)2
# distance constraint number   1
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.080, r2 = 3.080, r3 = 3.180, r4 = 5.180,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number   2
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.060, r2 = 3.060, r3 = 3.160, r4 = 5.160,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number   3
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.078, r2 = 3.478, r3 = 3.585, r4 = 5.585,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number   4
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.045, r2 = 2.345, r3 = 2.445, r4 = 4.445,
       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 = 0.062, r2 = 2.462, r3 = 2.562, r4 = 4.562,
       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 = 0.042, r2 = 2.542, r3 = 2.642, r4 = 4.642,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number   7
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.007, r2 = 4.307, r3 = 5.023, r4 = 7.023,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number   8
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.063, r2 = 2.963, r3 = 3.063, r4 = 5.063,
       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)='H3''',
       r1 = 0.072, r2 = 3.672, r3 = 3.821, r4 = 5.821,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  11
 &rst  iat =  4,  2, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.078, r2 = 3.378, r3 = 3.478, r4 = 5.478,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  12
 &rst  iat =  4,  2, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.015, r2 = 3.115, r3 = 3.215, r4 = 5.215,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  13
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
       r1 = 0.068, r2 = 4.468, r3 = 4.889, r4 = 6.889,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number  14
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.035, r2 = 3.335, r3 = 3.435, r4 = 5.435,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  15
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.093, r2 = 2.593, r3 = 2.693, r4 = 4.693,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  16
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.017, r2 = 3.517, r3 = 3.649, r4 = 5.649,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  17
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 0.039, r2 = 3.439, r3 = 3.615, r4 = 5.615,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  18
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.011, r2 = 2.711, r3 = 2.829, r4 = 4.829,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  19
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.035, r2 = 2.135, r3 = 2.235, r4 = 4.235,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  20
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.082, r2 = 2.282, r3 = 2.382, r4 = 4.382,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  21
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.013, r2 = 2.313, r3 = 2.413, r4 = 4.413,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  22
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 0.035, r2 = 2.735, r3 = 2.845, r4 = 4.845,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  23
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.032, r2 = 2.532, r3 = 2.632, r4 = 4.632,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  24
 &rst  iat =  6,  4, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 0.078, r2 = 3.978, r3 = 4.367, r4 = 6.367,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number  25
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.018, r2 = 2.818, r3 = 2.918, r4 = 4.918,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  26
 &rst  iat =  6,  4, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.078, r2 = 3.178, r3 = 3.312, r4 = 5.312,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  27
 &rst  iat =  6,  4, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.045, r2 = 3.245, r3 = 3.345, r4 = 5.345,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  28
 &rst  iat =  6,  4, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.033, r2 = 2.733, r3 = 2.833, r4 = 4.833,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  29
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.030, r2 = 3.430, r3 = 3.530, r4 = 5.530,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  30
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 0.085, r2 = 3.485, r3 = 3.735, r4 = 5.735,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  31
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.054, r2 = 3.754, r3 = 4.269, r4 = 6.269,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number  32
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.025, r2 = 2.625, r3 = 2.758, r4 = 4.758,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  33
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.033, r2 = 2.433, r3 = 2.573, r4 = 4.573,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  34
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.052, r2 = 3.652, r3 = 4.431, r4 = 6.431,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number  35
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.032, r2 = 2.332, r3 = 2.432, r4 = 4.432,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  36
# distance constraint number  37
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.089, r2 = 2.589, r3 = 2.785, r4 = 4.785,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  38
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.060, r2 = 2.660, r3 = 2.760, r4 = 4.760,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  39
 &rst  iat =  8,  6, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.097, r2 = 2.797, r3 = 3.079, r4 = 5.079,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  40
# distance constraint number  41
 &rst  iat =  8,  6, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.037, r2 = 2.537, r3 = 2.637, r4 = 4.637,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  42
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 0.072, r2 = 3.572, r3 = 3.971, r4 = 5.971,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  43
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.095, r2 = 3.195, r3 = 3.295, r4 = 5.295,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  44
 &rst  iat =  8,  6, iresid = 1, atnam(1)='H5',atnam(2)='H8',
       r1 = 0.005, r2 = 3.505, r3 = 3.605, r4 = 5.605,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  45
 &rst  iat =  8,  6, iresid = 1, atnam(1)='H5',atnam(2)='H2''1',
       r1 = 0.052, r2 = 3.252, r3 = 3.418, r4 = 5.418,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  46
 &rst  iat =  8,  6, iresid = 1, atnam(1)='H5',atnam(2)='H2''2',
       r1 = 0.072, r2 = 2.972, r3 = 3.072, r4 = 5.072,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  47
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.064, r2 = 3.664, r3 = 3.822, r4 = 5.822,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  48
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.034, r2 = 3.034, r3 = 3.256, r4 = 5.256,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  49
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.038, r2 = 3.738, r3 = 3.952, r4 = 5.952,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  50
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.088, r2 = 2.888, r3 = 3.022, r4 = 5.022,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  51
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.088, r2 = 2.088, r3 = 2.232, r4 = 4.232,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  52
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''1',atnam(2)='H5',
       r1 = 0.051, r2 = 4.551, r3 = 6.063, r4 = 8.063,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number  53
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.022, r2 = 2.322, r3 = 2.422, r4 = 4.422,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  54
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.045, r2 = 3.145, r3 = 3.432, r4 = 5.432,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  55
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.078, r2 = 2.278, r3 = 2.378, r4 = 4.378,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  56
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.090, r2 = 2.990, r3 = 3.110, r4 = 5.110,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  57
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.097, r2 = 2.797, r3 = 2.909, r4 = 4.909,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  58
 &rst  iat = 10,  8, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 0.083, r2 = 3.283, r3 = 3.442, r4 = 5.442,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  59
 &rst  iat = 10,  8, iresid = 1, atnam(1)='H4''',atnam(2)='H2''2',
       r1 = 0.007, r2 = 2.907, r3 = 3.206, r4 = 5.206,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  60
 &rst  iat = 10,  8, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.076, r2 = 3.276, r3 = 3.701, r4 = 5.701,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  61
 &rst  iat = 10,  8, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
       r1 = 0.060, r2 = 3.060, r3 = 3.487, r4 = 5.487,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  62
 &rst  iat = 10,  8, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.053, r2 = 2.553, r3 = 2.653, r4 = 4.653,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  63
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 0.023, r2 = 3.323, r3 = 3.560, r4 = 5.560,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  64
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.021, r2 = 3.021, r3 = 3.326, r4 = 5.326,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  65
 &rst  iat = 140 , 108,
       r1 = 0.040, r2 = 3.140, r3 = 3.907, r4 = 5.507,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  66
 &rst  iat = 140 , 110,
       r1 = 0.025, r2 = 4.025, r3 = 4.535, r4 = 6.135,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  67
 &rst  iat = 140 , 119,
       r1 = 0.024, r2 = 3.724, r3 = 4.283, r4 = 5.883,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  68
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.068, r2 = 2.468, r3 = 2.568, r4 = 4.568,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  69
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.072, r2 = 3.072, r3 = 3.172, r4 = 5.172,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  70
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.080, r2 = 2.980, r3 = 3.317, r4 = 5.317,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  71
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.046, r2 = 2.946, r3 = 3.124, r4 = 5.124,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  72
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.000, r2 = 1.950, r3 = 2.050, r4 = 4.050,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  73
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.062, r2 = 2.362, r3 = 2.462, r4 = 4.462,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  74
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.037, r2 = 2.837, r3 = 2.973, r4 = 4.973,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  75
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.060, r2 = 2.260, r3 = 2.360, r4 = 4.360,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  76
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.016, r2 = 3.416, r3 = 3.580, r4 = 5.580,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  77
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.080, r2 = 2.780, r3 = 2.883, r4 = 4.883,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  78
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.058, r2 = 2.958, r3 = 3.062, r4 = 5.062,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  79
 &rst  iat = 12, 10, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.071, r2 = 3.671, r3 = 4.599, r4 = 6.599,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number  80
 &rst  iat = 12, 10, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 0.053, r2 = 3.953, r3 = 4.320, r4 = 6.320,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number  81
 &rst  iat = 12, 10, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.077, r2 = 3.277, r3 = 3.377, r4 = 5.377,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  82
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.095, r2 = 3.395, r3 = 3.535, r4 = 5.535,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  83
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.033, r2 = 3.433, r3 = 3.727, r4 = 5.727,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  84
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 0.006, r2 = 3.106, r3 = 3.214, r4 = 5.214,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  85
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.062, r2 = 2.962, r3 = 3.062, r4 = 5.062,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  86
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.000, r2 = 2.200, r3 = 2.300, r4 = 4.300,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  87
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.098, r2 = 2.498, r3 = 2.598, r4 = 4.598,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  88
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.055, r2 = 2.255, r3 = 2.355, r4 = 4.355,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  89
# distance constraint number  90
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.080, r2 = 3.080, r3 = 3.180, r4 = 5.180,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  91
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.060, r2 = 3.060, r3 = 3.160, r4 = 5.160,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  92
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.078, r2 = 3.478, r3 = 3.585, r4 = 5.585,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  93
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.045, r2 = 2.345, r3 = 2.445, r4 = 4.445,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  94
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.062, r2 = 2.462, r3 = 2.562, r4 = 4.562,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  95
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.042, r2 = 2.542, r3 = 2.642, r4 = 4.642,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  96
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.007, r2 = 4.307, r3 = 5.023, r4 = 7.023,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  97
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.063, r2 = 2.963, r3 = 3.063, r4 = 5.063,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  98
# distance constraint number  99
 &rst  iat = 17, 15, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 0.072, r2 = 3.672, r3 = 3.821, r4 = 5.821,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 100
 &rst  iat = 17, 15, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.078, r2 = 3.378, r3 = 3.478, r4 = 5.478,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 101
 &rst  iat = 17, 15, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.015, r2 = 3.115, r3 = 3.215, r4 = 5.215,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 102
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
       r1 = 0.068, r2 = 4.468, r3 = 4.889, r4 = 6.889,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 103
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.035, r2 = 3.335, r3 = 3.435, r4 = 5.435,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 104
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.093, r2 = 2.593, r3 = 2.693, r4 = 4.693,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 105
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.017, r2 = 3.517, r3 = 3.649, r4 = 5.649,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 106
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 0.039, r2 = 3.439, r3 = 3.615, r4 = 5.615,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 107
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.011, r2 = 2.711, r3 = 2.829, r4 = 4.829,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 108
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.035, r2 = 2.135, r3 = 2.235, r4 = 4.235,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 109
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.082, r2 = 2.282, r3 = 2.382, r4 = 4.382,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 110
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.013, r2 = 2.313, r3 = 2.413, r4 = 4.413,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 111
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 0.035, r2 = 2.735, r3 = 2.845, r4 = 4.845,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 112
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.032, r2 = 2.532, r3 = 2.632, r4 = 4.632,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 113
 &rst  iat = 19, 17, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 0.078, r2 = 3.978, r3 = 4.367, r4 = 6.367,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 114
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.018, r2 = 2.818, r3 = 2.918, r4 = 4.918,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 115
 &rst  iat = 19, 17, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.078, r2 = 3.178, r3 = 3.312, r4 = 5.312,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 116
 &rst  iat = 19, 17, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.045, r2 = 3.245, r3 = 3.345, r4 = 5.345,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 117
 &rst  iat = 19, 17, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.033, r2 = 2.733, r3 = 2.833, r4 = 4.833,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 118
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.030, r2 = 3.430, r3 = 3.530, r4 = 5.530,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 119
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 0.085, r2 = 3.485, r3 = 3.735, r4 = 5.735,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 120
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.054, r2 = 3.754, r3 = 4.269, r4 = 6.269,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 121
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.025, r2 = 2.625, r3 = 2.758, r4 = 4.758,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 122
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.033, r2 = 2.433, r3 = 2.573, r4 = 4.573,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 123
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.052, r2 = 3.652, r3 = 4.431, r4 = 6.431,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 124
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.032, r2 = 2.332, r3 = 2.432, r4 = 4.432,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 125
# distance constraint number 126
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.089, r2 = 2.589, r3 = 2.785, r4 = 4.785,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 127
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.060, r2 = 2.660, r3 = 2.760, r4 = 4.760,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 128
 &rst  iat = 21, 19, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.097, r2 = 2.797, r3 = 3.079, r4 = 5.079,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 129
# distance constraint number 130
 &rst  iat = 21, 19, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.037, r2 = 2.537, r3 = 2.637, r4 = 4.637,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 131
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 0.072, r2 = 3.572, r3 = 3.971, r4 = 5.971,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 132
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.095, r2 = 3.195, r3 = 3.295, r4 = 5.295,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 133
 &rst  iat = 21, 19, iresid = 1, atnam(1)='H5',atnam(2)='H8',
       r1 = 0.005, r2 = 3.505, r3 = 3.605, r4 = 5.605,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 134
 &rst  iat = 21, 19, iresid = 1, atnam(1)='H5',atnam(2)='H2''1',
       r1 = 0.052, r2 = 3.252, r3 = 3.418, r4 = 5.418,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 135
 &rst  iat = 21, 19, iresid = 1, atnam(1)='H5',atnam(2)='H2''2',
       r1 = 0.072, r2 = 2.972, r3 = 3.072, r4 = 5.072,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 136
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.064, r2 = 3.664, r3 = 3.822, r4 = 5.822,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 137
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.034, r2 = 3.034, r3 = 3.256, r4 = 5.256,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 138
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.038, r2 = 3.738, r3 = 3.952, r4 = 5.952,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 139
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.088, r2 = 2.888, r3 = 3.022, r4 = 5.022,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 140
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.088, r2 = 2.088, r3 = 2.232, r4 = 4.232,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 141
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''1',atnam(2)='H5',
       r1 = 0.051, r2 = 4.551, r3 = 6.063, r4 = 8.063,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 142
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.023, r2 = 2.323, r3 = 2.423, r4 = 4.423,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 143
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.045, r2 = 3.145, r3 = 3.432, r4 = 5.432,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 144
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.078, r2 = 2.278, r3 = 2.378, r4 = 4.378,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 145
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.090, r2 = 2.990, r3 = 3.110, r4 = 5.110,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 146
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.097, r2 = 2.797, r3 = 2.909, r4 = 4.909,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 147
 &rst  iat = 23, 21, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 0.083, r2 = 3.283, r3 = 3.442, r4 = 5.442,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 148
 &rst  iat = 23, 21, iresid = 1, atnam(1)='H4''',atnam(2)='H2''2',
       r1 = 0.007, r2 = 2.907, r3 = 3.206, r4 = 5.206,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 149
 &rst  iat = 23, 21, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.076, r2 = 3.276, r3 = 3.701, r4 = 5.701,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 150
 &rst  iat = 23, 21, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
       r1 = 0.060, r2 = 3.060, r3 = 3.487, r4 = 5.487,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 151
 &rst  iat = 23, 21, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.053, r2 = 2.553, r3 = 2.653, r4 = 4.653,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 152
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 0.023, r2 = 3.323, r3 = 3.560, r4 = 5.560,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 153
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.021, r2 = 3.021, r3 = 3.326, r4 = 5.326,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 154
 &rst  iat = 329 , 297,
       r1 = 0.040, r2 = 3.140, r3 = 3.907, r4 = 5.507,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 155
 &rst  iat = 329 , 299,
       r1 = 0.025, r2 = 4.025, r3 = 4.535, r4 = 6.135,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 156
 &rst  iat = 329 , 308,
       r1 = 0.024, r2 = 3.724, r3 = 4.283, r4 = 5.883,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 157
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.068, r2 = 2.468, r3 = 2.568, r4 = 4.568,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 158
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.072, r2 = 3.072, r3 = 3.172, r4 = 5.172,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 159
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.080, r2 = 2.980, r3 = 3.317, r4 = 5.317,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 160
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.046, r2 = 2.946, r3 = 3.124, r4 = 5.124,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 161
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.000, r2 = 1.950, r3 = 2.050, r4 = 4.050,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 162
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.062, r2 = 2.362, r3 = 2.462, r4 = 4.462,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 163
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.037, r2 = 2.837, r3 = 2.973, r4 = 4.973,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 164
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.060, r2 = 2.260, r3 = 2.360, r4 = 4.360,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 165
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.016, r2 = 3.416, r3 = 3.580, r4 = 5.580,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 166
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.080, r2 = 2.780, r3 = 2.883, r4 = 4.883,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 167
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.058, r2 = 2.958, r3 = 3.062, r4 = 5.062,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 168
 &rst  iat = 25, 23, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.071, r2 = 3.671, r3 = 4.599, r4 = 6.599,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 169
 &rst  iat = 25, 23, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 0.053, r2 = 3.953, r3 = 4.320, r4 = 6.320,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 170
 &rst  iat = 25, 23, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.077, r2 = 3.277, r3 = 3.377, r4 = 5.377,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 171
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.095, r2 = 3.395, r3 = 3.535, r4 = 5.535,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 172
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.033, r2 = 3.433, r3 = 3.727, r4 = 5.727,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 173
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 0.006, r2 = 3.106, r3 = 3.214, r4 = 5.214,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 174
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.062, r2 = 2.962, r3 = 3.062, r4 = 5.062,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 175
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.000, r2 = 2.200, r3 = 2.300, r4 = 4.300,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 176
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.098, r2 = 2.498, r3 = 2.598, r4 = 4.598,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 177
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.055, r2 = 2.255, r3 = 2.355, r4 = 4.355,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 178
# distance constraint number 179
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 0.073, r2 = 3.973, r3 = 4.192, r4 = 6.192,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 180
# distance constraint number 181
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.045, r2 = 3.145, r3 = 3.345, r4 = 5.345,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 182
 &rst  iat =  4,  2, iresid = 1, atnam(1)='H4''',atnam(2)='H2''2',
       r1 = 0.050, r2 = 4.350, r3 = 4.495, r4 = 6.495,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 183
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.075, r2 = 3.675, r3 = 3.805, r4 = 5.805,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 184
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.052, r2 = 3.852, r3 = 3.963, r4 = 5.963,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 185
# distance constraint number 186
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.022, r2 = 2.722, r3 = 2.893, r4 = 4.893,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 187
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.020, r2 = 3.520, r3 = 3.620, r4 = 5.620,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 188
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.085, r2 = 2.185, r3 = 2.285, r4 = 4.285,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 189
# distance constraint number 190
# distance constraint number 191
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.020, r2 = 2.520, r3 = 2.620, r4 = 4.620,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 192
 &rst  iat = 140 , 105,
       igr1 = 141, 142, 143,
       r1 = 0.079, r2 = 4.679, r3 = 5.391, r4 = 6.991,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 193
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.080, r2 = 3.780, r3 = 3.880, r4 = 5.880,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 194
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
       r1 = 0.059, r2 = 4.459, r3 = 4.586, r4 = 6.586,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 195
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.050, r2 = 3.450, r3 = 3.895, r4 = 5.895,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 196
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.015, r2 = 2.415, r3 = 2.615, r4 = 4.615,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 197
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 0.073, r2 = 3.973, r3 = 4.192, r4 = 6.192,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 198
# distance constraint number 199
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.045, r2 = 3.145, r3 = 3.345, r4 = 5.345,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 200
 &rst  iat = 17, 15, iresid = 1, atnam(1)='H4''',atnam(2)='H2''2',
       r1 = 0.050, r2 = 4.350, r3 = 4.495, r4 = 6.495,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 201
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.075, r2 = 3.675, r3 = 3.805, r4 = 5.805,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 202
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.052, r2 = 3.852, r3 = 3.963, r4 = 5.963,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 203
# distance constraint number 204
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.022, r2 = 2.722, r3 = 2.893, r4 = 4.893,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 205
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.020, r2 = 3.520, r3 = 3.620, r4 = 5.620,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 206
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.085, r2 = 2.185, r3 = 2.285, r4 = 4.285,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 207
# distance constraint number 208
# distance constraint number 209
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.020, r2 = 2.520, r3 = 2.620, r4 = 4.620,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 210
 &rst  iat = 329 , 294,
       r1 = 0.079, r2 = 4.679, r3 = 5.391, r4 = 6.991,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 211
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.080, r2 = 3.780, r3 = 3.880, r4 = 5.880,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 212
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
       r1 = 0.059, r2 = 4.459, r3 = 4.586, r4 = 6.586,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 213
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.050, r2 = 3.450, r3 = 3.895, r4 = 5.895,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 214
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.015, r2 = 2.415, r3 = 2.615, r4 = 4.615,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 215
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''1',atnam(2)='H5',
       r1 = 0.090, r2 = 4.490, r3 = 4.690, r4 = 6.690,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 216
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
       r1 = 0.095, r2 = 4.395, r3 = 4.595, r4 = 6.595,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 217
 &rst  iat =  8,  6, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 0.045, r2 = 3.045, r3 = 3.245, r4 = 5.245,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 218
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.000, r2 = 2.600, r3 = 2.800, r4 = 4.800,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 219
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.025, r2 = 2.625, r3 = 2.825, r4 = 4.825,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 220
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H5',
       r1 = 0.090, r2 = 4.490, r3 = 4.690, r4 = 6.690,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 221
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
       r1 = 0.095, r2 = 4.395, r3 = 4.595, r4 = 6.595,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 222
 &rst  iat = 21, 19, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 0.045, r2 = 3.045, r3 = 3.245, r4 = 5.245,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 223
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.000, r2 = 2.600, r3 = 2.800, r4 = 4.800,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 224
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.025, r2 = 2.625, r3 = 2.825, r4 = 4.825,
       rk2 =10.000, rk3 =10.000, &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=17,363,-1,-1,iresid=0,r1=0,r2=2.81,r3=3.01,r4=3.31,
                                rk2=5,rk3=5,&end
 &rst iat=20,364,r1=0,r2=2.85,r3=3.05,r4=3.35,&end
 &rst iat=22,367,r1=0,r2=2.76,r3=2.96,r4=3.26,&end
# H-bond distance A2-A11
 &rst iat=47,334,-1,-1,r1=0,r2=2.85,r3=3.05,r4=3.35,&end
 &rst iat=50,335,-1,-1,r1=0,r2=2.72,r3=2.92,r4=3.22,&end
# H-bond distance G3-C10
 &rst iat=79,301,-1,-1,r1=0,r2=2.81,r3=3.01,r4=3.31,&end
 &rst iat=80,304,-1,-1,r1=0,r2=2.85,r3=3.05,r4=3.35,&end
 &rst iat=83,306,-1,-1,r1=0,r2=2.76,r3=2.96,r4=3.26,&end
# H-bond distance C4-G9
 &rst iat=112,268,-1,-1,r1=0,r2=2.81,r3=3.01,r4=3.31,&end
 &rst iat=115,269,-1,-1,r1=0,r2=2.85,r3=3.05,r4=3.35,&end
 &rst iat=117,272,-1,-1,r1=0,r2=2.76,r3=2.96,r4=3.26,&end
# H-bond distance T5-T8
 &rst iat=145,236,-1,-1,r1=0,r2=2.85,r3=3.05,r4=3.35,&end
 &rst iat=146,239,-1,-1,r1=0,r2=2.72,r3=2.92,r4=3.22,&end
# H-bond distance G6-C7
 &rst iat=174,206,-1,-1,r1=0,r2=2.81,r3=3.01,r4=3.31,&end
 &rst iat=175,209,-1,-1,r1=0,r2=2.85,r3=3.05,r4=3.35,&end
 &rst iat=178,211,-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=17,18,363,-1,iresid=0,r1=150,r2=170,r3=190,r4=210,
                                rk2=5,rk3=5,&end
 &rst iat=20,365,364,-1,r2=170,r3=190,&end
 &rst iat=22,368,367,-1,r2=170,r3=190,&end
# H-bond angle A2-A11
 &rst iat=47,48,334,-1,r2=170,r3=190,&end
 &rst iat=50,336,335,-1,r2=170,r3=190,&end
# H-bond angle G3-C10
 &rst iat=79,302,301,-1,r2=170,r3=190,&end
 &rst iat=80,81,304,-1,r2=170,r3=190,&end
 &rst iat=83,84,306,-1,r2=170,r3=190,&end
# H-bond angle C4-G9
 &rst iat=112,113,268,-1,r2=170,r3=190,&end
 &rst iat=115,270,269,-1,r2=170,r3=190,&end
 &rst iat=117,273,272,-1,r2=170,r3=190,&end
# H-bond angle T5-T8
 &rst iat=145,237,236,-1,r2=170,r3=190,&end
 &rst iat=146,147,239,-1,r2=170,r3=190,&end
# H-bond angle G6-C7
 &rst iat=174,207,206,-1,r2=170,r3=190,&end
 &rst iat=175,176,209,-1,r2=170,r3=190,&end
 &rst iat=178,179,211,-1,r2=170,r3=190,&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(CAGCTG)2
# sugar torsion C1,C7 , rk2, rk3 = 5 x kdist (10) = 50
 &rst  iat=6,8,9,25,r1=-30.5,r2=-20.5,r3=-15.5,r4=-5.5,rk2=50,rk3=50,&end
 &rst  iat=8,9,25,23,r1=19.4,r2=29.4,r3=34.4,r4=44.4,&end
 &rst  iat=9,25,23,6,r1=-44.9,r2=-34.9,r3=-29.9,r4=-19.9,&end
 &rst  iat=25,23,6,8,r1=10.9,r2=20.9,r3=25.9,r4=35.9,&end
 &rst  iat=23,6,8,9,r1=-16.0,r2=-6.0,r3=-1.0,r4=9.0,&end
#
 &rst  iat=195,197,198,214,r1=-30.5,r2=-20.5,r3=-15.5,r4=-5.5,&end
 &rst  iat=197,198,214,212,r1=19.4,r2=29.4,r3=34.4,r4=44.4,&end
 &rst  iat=198,214,212,195,r1=-44.9,r2=-34.9,r3=-29.9,r4=-19.9,&end
 &rst  iat=214,212,195,197,r1=10.9,r2=20.9,r3=25.9,r4=35.9,&end
 &rst  iat=212,195,197,198,r1=-16.0,r2=-6.0,r3=-1.0,r4=9.0,&end

# sugar torsion A2,A8
 &rst  iat=36,38,39,57,r1=-33.1,r2=-23.1,r3=-18.1,r4=-8.1,&end
 &rst  iat=38,39,57,55,r1=22.1,r2=32.1,r3=37.1,r4=47.1,&end
 &rst  iat=39,57,55,36,r1=-46.6,r2=-36.6,r3=-31.6,r4=-21.6,&end
 &rst  iat=57,55,36,38,r1=11.4,r2=21.4,r3=26.4,r4=36.4,&end
 &rst  iat=55,36,38,39,r1=-14.8,r2=-4.8,r3=0.2,r4=10.2,&end
#
 &rst  iat=225,227,228,246,r1=-33.1,r2=-23.1,r3=-18.1,r4=-8.1,&end
 &rst  iat=227,228,246,244,r1=22.1,r2=32.1,r3=37.1,r4=47.1,&end
 &rst  iat=228,246,244,225,r1=-46.6,r2=-36.6,r3=-31.6,r4=-21.6,&end
 &rst  iat=246,244,225,227,r1=11.4,r2=21.4,r3=26.4,r4=36.4,&end
 &rst  iat=244,225,227,228,r1=-14.8,r2=-4.8,r3=0.2,r4=10.2,&end

# sugar torsion G3,G9
 &rst  iat=68,70,71,90,r1=-36.6,r2=-26.6,r3=-21.6,r4=-11.6,&end
 &rst  iat=70,71,90,88,r1=24.4,r2=34.4,r3=39.4,r4=49.4,&end
 &rst  iat=71,90,88,68,r1=-46.8,r2=-36.8,r3=-31.8,r4=-21.8,&end
 &rst  iat=90,88,68,70,r1=9.5,r2=19.5,r3=24.5,r4=34.5,&end
 &rst  iat=88,68,70,71,r1=-11.4,r2=-1.4,r3=3.6,r4=13.6,&end
#
 &rst  iat=257,259,260,279,r1=-36.6,r2=-26.6,r3=-21.6,r4=-11.6,&end
 &rst  iat=259,260,279,277,r1=24.4,r2=34.4,r3=39.4,r4=49.4,&end
 &rst  iat=260,279,277,257,r1=-46.8,r2=-36.8,r3=-31.8,r4=-21.8,&end
 &rst  iat=279,277,257,259,r1=9.5,r2=19.5,r3=24.5,r4=34.5,&end
 &rst  iat=277,257,259,260,r1=-11.4,r2=-1.4,r3=3.6,r4=13.6,&end

# sugar torsion C4,C10
 &rst  iat=101,103,104,120,r1=-28.4,r2=-18.4,r3=-13.4,r4=-3.4,&end
 &rst  iat=103,104,120,118,r1=17.9,r2=27.9,r3=32.9,r4=42.9,&end
 &rst  iat=104,120,118,101,r1=-44.5,r2=-34.5,r3=-29.5,r4=-19.5,&end
 &rst  iat=120,118,101,103,r1=11.7,r2=21.7,r3=26.7,r4=36.7,&end
 &rst  iat=118,101,103,104,r1=-17.9,r2=-7.9,r3=-2.9,r4=7.1,&end
#
 &rst  iat=290,292,293,309,r1=-28.4,r2=-18.4,r3=-13.4,r4=-3.4,&end
 &rst  iat=292,293,309,307,r1=17.9,r2=27.9,r3=32.9,r4=42.9,&end
 &rst  iat=293,309,307,290,r1=-44.5,r2=-34.5,r3=-29.5,r4=-19.5,&end
 &rst  iat=309,307,290,292,r1=11.7,r2=21.7,r3=26.7,r4=36.7,&end
 &rst  iat=307,290,292,293,r1=-17.9,r2=-7.9,r3=-2.9,r4=7.1,&end

# sugar torsion T5,T11
 &rst  iat=131,133,134,152,r1=-32.5,r2=-22.5,r3=-17.5,r4=-7.5,&end
 &rst  iat=133,134,152,150,r1=20.6,r2=30.6,r3=35.6,r4=45.6,&end
 &rst  iat=134,152,150,131,r1=-45.0,r2=-35.0,r3=-30.0,r4=-20.0,&end
 &rst  iat=152,150,131,133,r1=9.9,r2=19.9,r3=24.9,r4=34.9,&end
 &rst  iat=150,131,133,134,r1=-14.2,r2=-4.2,r3=0.8,r4=10.8,&end
#
 &rst  iat=320,322,323,341,r1=-32.5,r2=-22.5,r3=-17.5,r4=-7.5,&end
 &rst  iat=322,323,341,339,r1=20.6,r2=30.6,r3=35.6,r4=45.6,&end
 &rst  iat=323,341,339,320,r1=-45.0,r2=-35.0,r3=-30.0,r4=-20.0,&end
 &rst  iat=341,339,320,322,r1=9.9,r2=19.9,r3=24.9,r4=34.9,&end
 &rst  iat=339,320,322,323,r1=-14.2,r2=-4.2,r3=0.8,r4=10.8,&end

# sugar torsion G6,G12
 &rst  iat=163,165,166,185,r1=-29.7,r2=-19.7,r3=-14.7,r4=-4.7,&end
 &rst  iat=165,166,185,183,r1=19.5,r2=29.5,r3=34.5,r4=44.5,&end
 &rst  iat=166,185,183,163,r1=-45.8,r2=-35.8,r3=-30.8,r4=-20.8,&end
 &rst  iat=185,183,163,165,r1=12.5,r2=22.5,r3=27.5,r4=37.5,&end
 &rst  iat=183,163,165,166,r1=-17.6,r2=-7.6,r3=-2.6,r4=7.4,&end
#
 &rst  iat=352,354,355,374,r1=-29.7,r2=-19.7,r3=-14.7,r4=-4.7,&end
 &rst  iat=354,355,374,372,r1=19.5,r2=29.5,r3=34.5,r4=44.5,&end
 &rst  iat=355,374,372,352,r1=-45.8,r2=-35.8,r3=-30.8,r4=-20.8,&end
 &rst  iat=374,372,352,354,r1=12.5,r2=22.5,r3=27.5,r4=37.5,&end
 &rst  iat=372,352,354,355,r1=-17.6,r2=-7.6,r3=-2.6,r4=7.4,&end


# sequence: d(CAGCTG)2
# 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=-167.1,r2=-157.1,r3=-152.1,r4=-142.1,
       rk2=50,rk3=50,&end
 &rst  iat=195,212,217,218,r1=-167.1,r2=-157.1,r3=-152.1,r4=-142.1,&end
 &rst  iat=24,23,28,29,r1=-47.9,r2=-37.9,r3=-32.9,r4=-22.9,&end
 &rst  iat=213,212,217,218,r1=-47.9,r2=-37.9,r3=-32.9,r4=-22.9,&end
# from A2 and A8   =================================================
 &rst  iat=29,32,33,36,r1=-174.8,r2=-164.8,r3=-159.8,r4=-149.8,
       rk2=50,rk3=50,&end
 &rst  iat=36,55,60,61,r1=-174.8,r2=-164.8,r3=-159.8,r4=-149.8,
       rk2=50,rk3=50,&end
 &rst  iat=56,55,60,61,r1=-54.6,r2=-44.6,r3=-39.6,r4=-29.6,&end
 &rst  iat=218,221,222,225,r1=-174.8,r2=-164.8,r3=-159.8,r4=-149.8,
       rk2=50,rk3=50,&end
 &rst  iat=225,244,249,250,r1=-174.8,r2=-164.8,r3=-159.8,r4=-149.8,
       rk2=50,rk3=50,&end
 &rst  iat=245,244,249,250,r1=-54.6,r2=-44.6,r3=-39.6,r4=-29.6,&end
# from G3 and G9   =================================================
 &rst  iat=61,64,65,68,r1=149.8,r2=159.8,r3=164.8,r4=174.8,
       rk2=50,rk3=50,&end
 &rst  iat=68,88,93,94,r1=-174.8,r2=-164.8,r3=-159.8,r4=-149.8,
       rk2=50,rk3=50,&end
 &rst  iat=89,88,93,94,r1=-54.6,r2=-44.6,r3=-39.6,r4=-29.6,&end
 &rst  iat=250,253,254,257,r1=149.8,r2=159.8,r3=164.8,r4=174.8,
       rk2=50,rk3=50,&end
 &rst  iat=257,277,282,283,r1=-174.8,r2=-164.8,r3=-159.8,r4=-149.8,
       rk2=50,rk3=50,&end
 &rst  iat=278,277,282,283,r1=-54.6,r2=-44.6,r3=-39.6,r4=-29.6,&end
# from C4 and C10   =================================================
 &rst  iat=94,97,98,101,r1=155.1,r2=165.1,r3=170.1,r4=180.1,
       rk2=50,rk3=50,&end
 &rst  iat=101,118,123,124,r1=-180.1,r2=-170.1,r3=-165.1,r4=-155.1,
       rk2=50,rk3=50,&end
 &rst  iat=119,118,123,124,r1=-59.8,r2=-49.8,r3=-44.8,r4=-34.8,&end
 &rst  iat=283,286,287,290,r1=155.1,r2=165.1,r3=170.1,r4=180.1,
       rk2=50,rk3=50,&end
 &rst  iat=290,307,312,313,r1=-180.1,r2=-170.1,r3=-165.1,r4=-155.1,
       rk2=50,rk3=50,&end
 &rst  iat=308,307,312,313,r1=-59.8,r2=-49.8,r3=-44.8,r4=-34.8,&end
# from T5 and T11   =================================================
 &rst  iat=124,127,128,131,r1=151.0,r2=161.0,r3=166.0,r4=176.0,
       rk2=50,rk3=50,&end
 &rst  iat=131,150,155,156,r1=-176.0,r2=-166.0,r3=-161.0,r4=-151.0,
       rk2=50,rk3=50,&end
 &rst  iat=151,150,155,156,r1=-54.1,r2=-44.1,r3=-39.1,r4=-29.1,&end
 &rst  iat=313,316,317,320,r1=151.0,r2=161.0,r3=166.0,r4=176.0,
       rk2=50,rk3=50,&end
 &rst  iat=320,339,344,345,r1=-176.0,r2=-166.0,r3=-161.0,r4=-151.0,
       rk2=50,rk3=50,&end
 &rst  iat=340,339,344,345,r1=-54.1,r2=-44.1,r3=-39.1,r4=-29.1,&end
# from G6 and G12  ==================================================
 &rst  iat=156,159,160,163,r1=147.6,r2=157.6,r3=162.6,r4=172.6,
       rk2=50,rk3=50,&end
 &rst  iat=345,348,349,352,r1=147.6,r2=157.6,r3=162.6,r4=172.6,
       rk2=50,rk3=50,&end

  Entry H atom name         Submitted Coord H atom name
    1   1H5*    C   1           H5'1       C   1   0.409  -8.764  -5.281
    2   2H5*    C   1           H5'2       C   1   0.424  -9.770  -6.746
    3    H4*    C   1           H4'        C   1   2.969  -9.421  -6.846
    4    H3*    C   1           H3'        C   1   2.728  -8.473  -4.361
    5   1H2*    C   1           H2'1       C   1   4.140  -6.416  -5.296
    6   2H2*    C   1           H2'2       C   1   2.310  -6.233  -4.936
    7    H1*    C   1           H1'        C   1   3.517  -6.522  -7.704
    8   1H4     C   1           H41        C   1  -1.540  -2.256  -7.236
    9   2H4     C   1           H42        C   1  -0.244  -1.411  -8.017
   10    H5     C   1           H5         C   1  -1.410  -4.707  -6.785
   11    H6     C   1           H6         C   1   0.290  -6.553  -6.473
   12    H5T    C   1           H5'        C   1   0.519 -11.010  -4.829
   13   1H5*    A   2           H5'1       A   2   6.758  -6.583  -5.740
   14   2H5*    A   2           H5'2       A   2   7.919  -7.413  -4.682
   15    H4*    A   2           H4'        A   2   8.366  -4.978  -4.599
   16    H3*    A   2           H3'        A   2   8.018  -6.476  -2.344
   17   1H2*    A   2           H2'1       A   2   6.901  -4.506  -1.005
   18   2H2*    A   2           H2'2       A   2   6.105  -5.721  -1.550
   19    H1*    A   2           H1'        A   2   6.660  -3.078  -2.752
   20    H8     A   2           H8         A   2   4.295  -5.682  -2.264
   21   1H6     A   2           H61        A   2   0.108  -3.671  -3.988
   22   2H6     A   2           H62        A   2  -0.253  -2.103  -4.704
   23    H2     A   2           H2         A   2   3.597   0.160  -4.602
   24   1H5*    G   3           H5'1       G   3   9.317  -2.053  -1.813
   25   2H5*    G   3           H5'2       G   3  10.504  -1.818  -0.528
   26    H4*    G   3           H4'        G   3   9.048  -0.022  -0.548
   27    H3*    G   3           H3'        G   3   9.011  -1.531   1.843
   28   1H2*    G   3           H2'1       G   3   6.738  -0.323   2.572
   29   2H2*    G   3           H2'2       G   3   6.746  -1.882   1.858
   30    H1*    G   3           H1'        G   3   6.386   0.712   0.572
   31    H8     G   3           H8         G   3   5.627  -2.892   0.440
   32    H1     G   3           H1         G   3   0.545   0.412  -1.556
   33   1H2     G   3           H21        G   3   2.710   3.175  -1.195
   34   2H2     G   3           H22        G   3   1.062   2.630  -1.474
   35   1H5*    C   4           H5'1       C   4   7.846   2.512   1.289
   36   2H5*    C   4           H5'2       C   4   8.282   3.685   2.520
   37    H4*    C   4           H4'        C   4   6.249   4.003   1.530
   38    H3*    C   4           H3'        C   4   6.184   3.813   4.421
   39   1H2*    C   4           H2'1       C   4   3.717   4.296   3.739
   40   2H2*    C   4           H2'2       C   4   4.227   2.780   4.413
   41    H1*    C   4           H1'        C   4   3.389   3.810   1.736
   42   1H4     C   4           H41        C   4   2.066  -2.720   2.524
   43   2H4     C   4           H42        C   4   0.580  -2.007   1.934
   44    H5     C   4           H5         C   4   3.928  -1.377   3.281
   45    H6     C   4           H6         C   4   4.783   1.103   3.254
   46   1H5*    T   5           H5'1       T   5   3.467   6.282   2.669
   47   2H5*    T   5           H5'2       T   5   2.950   7.714   3.573
   48    H4*    T   5           H4'        T   5   1.153   6.198   3.279
   49    H3*    T   5           H3'        T   5   1.709   6.768   5.829
   50   1H2*    T   5           H2'1       T   5  -0.625   5.312   5.737
   51   2H2*    T   5           H2'2       T   5   0.960   4.694   6.371
   52    H1*    T   5           H1'        T   5  -0.465   4.326   3.727
   53    H3     T   5           H3         T   5  -0.720  -0.025   4.906
   54   1H5M    T   5           H          T   5   4.170   0.512   5.760
   55   2H5M    T   5           H          T   5   4.021   2.023   6.694
   56   3H5M    T   5           H          T   5   3.344   0.513   7.326
   57    H6     T   5           H6         T   5   2.473   3.532   5.452
   58   1H5*    G   6           H5'1       G   6  -2.787   7.311   4.325
   59   2H5*    G   6           H5'2       G   6  -3.623   8.587   5.221
   60    H4*    G   6           H4'        G   6  -5.063   6.674   4.861
   61    H3*    G   6           H3'        G   6  -4.555   7.656   7.399
   62   1H2*    G   6           H2'1       G   6  -5.523   5.383   8.425
   63   2H2*    G   6           H2'2       G   6  -3.845   5.779   8.608
   64    H1*    G   6           H1'        G   6  -5.270   4.060   6.568
   65    H8     G   6           H8         G   6  -1.993   5.356   7.601
   66    H1     G   6           H1         G   6  -2.236  -1.088   7.894
   67   1H2     G   6           H21        G   6  -5.550  -0.514   6.907
   68   2H2     G   6           H22        G   6  -4.398  -1.712   7.460
   69   1H5*    C   7           H5'1       C   7  -2.578  -9.927   5.190
   70   2H5*    C   7           H5'2       C   7  -1.482  -8.541   5.385
   71    H4*    C   7           H4'        C   7  -4.139  -8.917   6.892
   72    H3*    C   7           H3'        C   7  -3.801  -8.009   4.412
   73   1H2*    C   7           H2'1       C   7  -4.941  -5.789   5.348
   74   2H2*    C   7           H2'2       C   7  -3.104  -5.835   4.973
   75    H1*    C   7           H1'        C   7  -4.315  -5.969   7.750
   76   1H4     C   7           H41        C   7   1.228  -2.362   7.225
   77   2H4     C   7           H42        C   7   0.057  -1.362   8.018
   78    H5     C   7           H5         C   7   0.792  -4.782   6.790
   79    H6     C   7           H6         C   7  -1.127  -6.401   6.497
   80    H5T    C   7           H5'        C   7  -2.228 -10.401   7.401
   81   1H5*    A   8           H5'1       A   8  -7.536  -5.610   5.782
   82   2H5*    A   8           H5'2       A   8  -8.803  -6.293   4.740
   83    H4*    A   8           H4'        A   8  -8.931  -3.824   4.629
   84    H3*    A   8           H3'        A   8  -8.785  -5.377   2.388
   85   1H2*    A   8           H2'1       A   8  -7.431  -3.577   1.025
   86   2H2*    A   8           H2'2       A   8  -6.796  -4.880   1.585
   87    H1*    A   8           H1'        A   8  -7.007  -2.174   2.757
   88    H8     A   8           H8         A   8  -4.991  -5.060   2.286
   89   1H6     A   8           H61        A   8  -0.579  -3.591   3.996
   90   2H6     A   8           H62        A   8  -0.020  -2.078   4.703
   91    H2     A   8           H2         A   8  -3.549   0.658   4.590
   92   1H5*    G   9           H5'1       G   9  -9.486  -0.846   1.830
   93   2H5*    G   9           H5'2       G   9 -10.638  -0.455   0.551
   94    H4*    G   9           H4'        G   9  -8.956   1.122   0.558
   95    H3*    G   9           H3'        G   9  -9.122  -0.388  -1.830
   96   1H2*    G   9           H2'1       G   9  -6.716   0.517  -2.570
   97   2H2*    G   9           H2'2       G   9  -6.920  -1.025  -1.848
   98    H1*    G   9           H1'        G   9  -6.229   1.507  -0.575
   99    H8     G   9           H8         G   9  -5.936  -2.163  -0.427
  100    H1     G   9           H1         G   9  -0.472   0.482   1.542
  101   1H2     G   9           H21        G   9  -2.272   3.493   1.170
  102   2H2     G   9           H22        G   9  -0.705   2.748   1.449
  103   1H5*    C  10           H5'1       C  10  -7.449   3.474  -1.297
  104   2H5*    C  10           H5'2       C  10  -7.738   4.689  -2.530
  105    H4*    C  10           H4'        C  10  -5.677   4.751  -1.551
  106    H3*    C  10           H3'        C  10  -5.649   4.538  -4.441
  107   1H2*    C  10           H2'1       C  10  -3.137   4.709  -3.771
  108   2H2*    C  10           H2'2       C  10  -3.837   3.265  -4.432
  109    H1*    C  10           H1'        C  10  -2.865   4.197  -1.765
  110   1H4     C  10           H41        C  10  -2.382  -2.452  -2.508
  111   2H4     C  10           H42        C  10  -0.816  -1.928  -1.929
  112    H5     C  10           H5         C  10  -4.061  -0.888  -3.274
  113    H6     C  10           H6         C  10  -4.595   1.679  -3.261
  114   1H5*    T  11           H5'1       T  11  -2.631   6.653  -2.715
  115   2H5*    T  11           H5'2       T  11  -1.940   8.002  -3.631
  116    H4*    T  11           H4'        T  11  -0.349   6.271  -3.332
  117    H3*    T  11           H3'        T  11  -0.838   6.889  -5.885
  118   1H2*    T  11           H2'1       T  11   1.292   5.148  -5.789
  119   2H2*    T  11           H2'2       T  11  -0.362   4.733  -6.413
  120    H1*    T  11           H1'        T  11   1.015   4.205  -3.771
  121    H3     T  11           H3         T  11   0.705  -0.154  -4.915
  122   1H5M    T  11           H          T  11  -3.262   0.886  -7.334
  123   2H5M    T  11           H          T  11  -4.076   1.001  -5.766
  124   3H5M    T  11           H          T  11  -3.738   2.474  -6.710
  125    H6     T  11           H6         T  11  -2.007   3.779  -5.481
  126   1H5*    G  12           H5'1       G  12   3.698   6.868  -4.400
  127   2H5*    G  12           H5'2       G  12   4.685   8.020  -5.311
  128    H4*    G  12           H4'        G  12   5.872   5.943  -4.941
  129    H3*    G  12           H3'        G  12   5.479   6.959  -7.484
  130   1H2*    G  12           H2'1       G  12   6.146   4.571  -8.493
  131   2H2*    G  12           H2'2       G  12   4.532   5.176  -8.673
  132    H1*    G  12           H1'        G  12   5.737   3.309  -6.622
  133    H8     G  12           H8         G  12   2.646   5.000  -7.656
  134    H1     G  12           H1         G  12   2.069  -1.426  -7.884
  135   1H2     G  12           H21        G  12   5.435  -1.265  -6.912
  136   2H2     G  12           H22        G  12   4.138  -2.314  -7.448
   
  No H/Q in entry =         136