*HEADER   DEOXYRIBONUCLEIC ACID                   26-JUN-96   1UQF    
*TITLE    SELF-COMPLEMENTARY DNA 5'-D(CGGCCG)2, NMR, MINIMIZED AVERAGE
*TITLE   2 STRUCTURE                                                  
*COMPND   MOL_ID: 1;                                                  
*COMPND  2 MOLECULE: DNA (5'-D(CGGCCG)-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, 6.7 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 1UQF    0                                      

RESTRAINT FILE:

# sequence: d(CGGCCG)2
# without these 4 first
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.082, r2 = 2.982, r3 = 3.122, r4 = 5.122,
       rk2 =10.000, rk3 =10.000, &end
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.015, r2 = 3.715, r3 = 3.938, r4 = 5.938,
       rk2 =7.000, rk3 =7.000, &end
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.082, r2 = 2.982, r3 = 3.122, r4 = 5.122,
       rk2 =10.000, rk3 =10.000, &end
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.015, r2 = 3.715, r3 = 3.938, r4 = 5.938,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number   1
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.029, r2 = 3.029, r3 = 3.131, r4 = 5.131,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number   2
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 0.014, r2 = 3.914, r3 = 4.666, r4 = 6.666,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number   3
# distance constraint number   4
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.083, r2 = 2.283, r3 = 2.382, r4 = 4.382,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number   5
# distance constraint number   6
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.016, r2 = 2.516, r3 = 2.714, r4 = 4.714,
       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 = 0.022, r2 = 2.622, r3 = 2.961, r4 = 4.961,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number   8
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.087, r2 = 2.687, r3 = 2.823, r4 = 4.823,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number   9
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.037, r2 = 4.137, r3 = 4.238, r4 = 6.238,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number  10
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.045, r2 = 3.145, r3 = 3.358, r4 = 5.358,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  11
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.018, r2 = 2.418, r3 = 4.909, r4 = 6.909,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  12
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.047, r2 = 2.947, r3 = 3.060, r4 = 5.060,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  13
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.078, r2 = 2.478, r3 = 2.615, r4 = 4.615,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  14
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.009, r2 = 3.809, r3 = 4.088, r4 = 6.088,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  15
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.060, r2 = 2.660, r3 = 2.760, r4 = 4.760,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  16
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.096, r2 = 2.496, r3 = 2.680, r4 = 4.680,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  17
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.077, r2 = 2.177, r3 = 2.326, r4 = 4.326,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  18
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.027, r2 = 3.827, r3 = 4.213, r4 = 6.213,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  19
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.009, r2 = 2.209, r3 = 2.331, r4 = 4.331,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  20
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.063, r2 = 2.263, r3 = 2.444, r4 = 4.444,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  21
 &rst  iat =  8,  6, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
       r1 = 0.035, r2 = 2.635, r3 = 9.465, r4 =11.465,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  22
 &rst  iat =  8,  6, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 0.093, r2 = 3.093, r3 = 3.197, r4 = 5.197,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  23
 &rst  iat =  8,  6, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.014, r2 = 2.414, r3 = 2.583, r4 = 4.583,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  24
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 0.031, r2 = 3.531, r3 = 4.046, r4 = 6.046,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  25
 &rst  iat =  8,  6, iresid = 1, atnam(1)='H5',atnam(2)='H2''1',
       r1 = 0.070, r2 = 3.370, r3 = 3.553, r4 = 5.553,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  26
 &rst  iat =  8,  6, iresid = 1, atnam(1)='H5',atnam(2)='H2''2',
       r1 = 0.003, r2 = 3.003, r3 = 3.103, r4 = 5.103,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  27
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.069, r2 = 3.269, r3 = 4.185, r4 = 6.185,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  28
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.000, r2 = 1.917, r3 = 2.080, r4 = 4.080,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  29
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.000, r2 = 1.900, r3 = 2.000, r4 = 4.000,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  30
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.010, r2 = 3.210, r3 = 3.683, r4 = 5.683,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  31
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.025, r2 = 2.225, r3 = 2.325, r4 = 4.325,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  32
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.082, r2 = 2.682, r3 = 3.508, r4 = 5.508,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  33
# distance constraint number  34
# distance constraint number  35
 &rst  iat = 10,  8, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.084, r2 = 2.584, r3 = 2.876, r4 = 4.876,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  36
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 0.057, r2 = 3.657, r3 = 3.793, r4 = 5.793,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  37
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.084, r2 = 3.184, r3 = 3.346, r4 = 5.346,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  38
 &rst  iat = 10,  8, iresid = 1, atnam(1)='H5',atnam(2)='H2''2',
       r1 = 0.025, r2 = 3.225, r3 = 4.565, r4 = 6.565,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  39
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.073, r2 = 3.373, r3 = 3.690, r4 = 5.690,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  40
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.018, r2 = 3.218, r3 = 3.585, r4 = 5.585,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  41
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.003, r2 = 2.003, r3 = 2.103, r4 = 4.103,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  42
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.034, r2 = 2.834, r3 = 2.941, r4 = 4.941,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  43
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.037, r2 = 2.237, r3 = 2.337, r4 = 4.337,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  44
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.027, r2 = 2.627, r3 = 3.013, r4 = 5.013,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  45
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.012, r2 = 3.012, r3 = 3.702, r4 = 5.702,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  46
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.083, r2 = 2.983, r3 = 3.087, r4 = 5.087,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  47
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.093, r2 = 2.593, r3 = 2.693, r4 = 4.693,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  48
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.009, r2 = 3.609, r3 = 4.348, r4 = 6.348,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  49
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.030, r2 = 3.230, r3 = 3.494, r4 = 5.494,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  50
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.023, r2 = 3.023, r3 = 3.417, r4 = 5.417,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  51
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.050, r2 = 2.650, r3 = 2.834, r4 = 4.834,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  52
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.041, r2 = 2.341, r3 = 2.466, r4 = 4.466,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  53
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.038, r2 = 3.738, r3 = 3.856, r4 = 5.856,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  54
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.032, r2 = 2.132, r3 = 2.232, r4 = 4.232,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  55
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.029, r2 = 3.029, r3 = 3.131, r4 = 5.131,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  56
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 0.014, r2 = 3.914, r3 = 4.666, r4 = 6.666,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number  57
# distance constraint number  58
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.083, r2 = 2.283, r3 = 2.382, r4 = 4.382,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  59
# distance constraint number  60
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.016, r2 = 2.516, r3 = 2.714, r4 = 4.714,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  61
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.022, r2 = 2.622, r3 = 2.961, r4 = 4.961,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  62
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.087, r2 = 2.687, r3 = 2.823, r4 = 4.823,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  63
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.037, r2 = 4.137, r3 = 4.238, r4 = 6.238,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number  64
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.045, r2 = 3.145, r3 = 3.358, r4 = 5.358,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  65
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.018, r2 = 2.418, r3 = 4.909, r4 = 6.909,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  66
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.047, r2 = 2.947, r3 = 3.060, r4 = 5.060,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  67
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.078, r2 = 2.478, r3 = 2.615, r4 = 4.615,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  68
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.009, r2 = 3.809, r3 = 4.088, r4 = 6.088,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  69
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.060, r2 = 2.660, r3 = 2.760, r4 = 4.760,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  70
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.096, r2 = 2.496, r3 = 2.677, r4 = 4.677,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  71
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.077, r2 = 2.177, r3 = 2.326, r4 = 4.326,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  72
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.027, r2 = 3.827, r3 = 4.213, r4 = 6.213,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  73
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.009, r2 = 2.209, r3 = 2.331, r4 = 4.331,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  74
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.063, r2 = 2.263, r3 = 2.444, r4 = 4.444,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  75
 &rst  iat = 21, 19, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
       r1 = 0.000, r2 = 1.918, r3 =11.396, r4 =13.396,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  76
 &rst  iat = 21, 19, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 0.093, r2 = 3.093, r3 = 3.200, r4 = 5.200,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  77
 &rst  iat = 21, 19, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.014, r2 = 2.414, r3 = 2.583, r4 = 4.583,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  78
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 0.031, r2 = 3.531, r3 = 4.046, r4 = 6.046,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  79
 &rst  iat = 21, 19, iresid = 1, atnam(1)='H5',atnam(2)='H2''1',
       r1 = 0.070, r2 = 3.370, r3 = 3.553, r4 = 5.553,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  80
 &rst  iat = 21, 19, iresid = 1, atnam(1)='H5',atnam(2)='H2''2',
       r1 = 0.003, r2 = 3.003, r3 = 3.103, r4 = 5.103,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  81
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.069, r2 = 3.269, r3 = 4.185, r4 = 6.185,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  82
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.000, r2 = 1.917, r3 = 2.080, r4 = 4.080,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  83
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.000, r2 = 1.900, r3 = 2.000, r4 = 4.000,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  84
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.010, r2 = 3.210, r3 = 3.683, r4 = 5.683,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  85
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.025, r2 = 2.225, r3 = 2.325, r4 = 4.325,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  86
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.082, r2 = 2.682, r3 = 3.508, r4 = 5.508,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  87
# distance constraint number  88
# distance constraint number  89
 &rst  iat = 23, 21, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.084, r2 = 2.584, r3 = 2.876, r4 = 4.876,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  90
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 0.057, r2 = 3.657, r3 = 3.793, r4 = 5.793,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  91
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.084, r2 = 3.184, r3 = 3.346, r4 = 5.346,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  92
 &rst  iat = 23, 21, iresid = 1, atnam(1)='H5',atnam(2)='H2''2',
       r1 = 0.024, r2 = 3.224, r3 = 4.563, r4 = 6.563,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  93
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.073, r2 = 3.373, r3 = 3.690, r4 = 5.690,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  94
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.018, r2 = 3.218, r3 = 3.585, r4 = 5.585,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  95
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.003, r2 = 2.003, r3 = 2.103, r4 = 4.103,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  96
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.034, r2 = 2.834, r3 = 2.941, r4 = 4.941,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  97
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.037, r2 = 2.237, r3 = 2.337, r4 = 4.337,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  98
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.027, r2 = 2.627, r3 = 3.013, r4 = 5.013,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  99
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.012, r2 = 3.012, r3 = 3.702, r4 = 5.702,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 100
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.083, r2 = 2.983, r3 = 3.087, r4 = 5.087,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 101
 &rst  iat = 25, 25, 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 102
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.009, r2 = 3.609, r3 = 4.348, r4 = 6.348,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 103
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.030, r2 = 3.230, r3 = 3.494, r4 = 5.494,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 104
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.023, r2 = 3.023, r3 = 3.417, r4 = 5.417,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 105
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.047, r2 = 2.647, r3 = 2.833, r4 = 4.833,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 106
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.041, r2 = 2.341, r3 = 2.466, r4 = 4.466,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 107
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.038, r2 = 3.738, r3 = 3.856, r4 = 5.856,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 108
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.032, r2 = 2.132, r3 = 2.232, r4 = 4.232,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 109
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.066, r2 = 4.966, r3 = 5.707, r4 = 7.707,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 110
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.015, r2 = 3.815, r3 = 4.015, r4 = 6.015,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 111
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
       r1 = 0.082, r2 = 4.382, r3 = 6.543, r4 = 8.543,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 112
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.001, r2 = 3.701, r3 = 4.774, r4 = 6.774,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 113
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 0.064, r2 = 4.664, r3 = 5.066, r4 = 7.066,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 114
 &rst  iat =  8,  6, iresid = 1, atnam(1)='H5',atnam(2)='H1''',
       r1 = 0.056, r2 = 3.656, r3 = 3.774, r4 = 5.774,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 115
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.093, r2 = 3.493, r3 = 4.082, r4 = 6.082,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 116
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.093, r2 = 3.593, r3 = 4.027, r4 = 6.027,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 117
 &rst  iat = 10,  8, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.017, r2 = 4.217, r3 = 4.613, r4 = 6.613,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 118
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.036, r2 = 3.536, r3 = 3.704, r4 = 5.704,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 119
 &rst  iat = 12, 10, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 0.065, r2 = 4.365, r3 = 4.565, r4 = 6.565,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 120
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.019, r2 = 4.719, r3 = 4.911, r4 = 6.911,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 121
# distance constraint number 122
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.066, r2 = 4.966, r3 = 5.707, r4 = 7.707,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 123
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.015, r2 = 3.815, r3 = 4.015, r4 = 6.015,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 124
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
       r1 = 0.084, r2 = 4.384, r3 = 6.536, r4 = 8.536,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 125
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.001, r2 = 3.701, r3 = 4.774, r4 = 6.774,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 126
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 0.064, r2 = 4.664, r3 = 5.066, r4 = 7.066,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 127
 &rst  iat = 21, 19, iresid = 1, atnam(1)='H5',atnam(2)='H1''',
       r1 = 0.056, r2 = 3.656, r3 = 3.774, r4 = 5.774,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 128
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.093, r2 = 3.493, r3 = 4.082, r4 = 6.082,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 129
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.093, r2 = 3.593, r3 = 4.027, r4 = 6.027,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 130
 &rst  iat = 23, 21, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.017, r2 = 4.217, r3 = 4.613, r4 = 6.613,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 131
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.036, r2 = 3.536, r3 = 3.704, r4 = 5.704,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 132
 &rst  iat = 25, 23, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 0.065, r2 = 4.365, r3 = 4.565, r4 = 6.565,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 133
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.019, r2 = 4.719, r3 = 4.911, r4 = 6.911,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 134
# distance constraint number 135
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.096, r2 = 3.196, r3 = 4.464, r4 = 6.464,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 136
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.080, r2 = 2.880, r3 = 3.390, r4 = 5.390,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 137
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 0.095, r2 = 4.595, r3 = 4.795, r4 = 6.795,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 138
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.085, r2 = 2.485, r3 = 2.685, r4 = 4.685,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 139
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.096, r2 = 3.196, r3 = 4.464, r4 = 6.464,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 140
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.080, r2 = 2.880, r3 = 3.390, r4 = 5.390,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 141
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 0.095, r2 = 4.595, r3 = 4.795, r4 = 6.795,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 142
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.085, r2 = 2.485, r3 = 2.685, r4 = 4.685,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 143
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.030, r2 = 4.630, r3 = 5.030, r4 = 7.030,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 144
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.080, r2 = 5.080, r3 = 5.480, r4 = 7.480,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 145
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.030, r2 = 4.630, r3 = 5.030, r4 = 7.030,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 146
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.080, r2 = 5.080, r3 = 5.480, r4 = 7.480,
       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(CGGCCG)2
# sugar torsion C1,C7 , rk2, rk3 = 5 x kdist (10) = 50
 &rst  iat=6,8,9,25,r1=-34.7,r2=-24.7,r3=-19.7,r4=-9.7,rk2=50,rk3=50,&end
 &rst  iat=8,9,25,23,r1=22.5,r2=32.5,r3=37.5,r4=47.5,&end
 &rst  iat=9,25,23,6,r1=-45.8,r2=-35.8,r3=-30.8,r4=-20.8,&end
 &rst  iat=25,23,6,8,r1=9.4,r2=19.4,r3=24.4,r4=34.4,&end
 &rst  iat=23,6,8,9,r1=-12.5,r2=-2.5,r3=2.5,r4=12.5,&end
#
 &rst  iat=194,196,197,213,r1=-34.7,r2=-24.7,r3=-19.7,r4=-9.7,&end
 &rst  iat=196,197,213,211,r1=22.5,r2=32.5,r3=37.5,r4=47.5,&end
 &rst  iat=197,213,211,194,r1=-45.8,r2=-35.8,r3=-30.8,r4=-20.8,&end
 &rst  iat=213,211,194,196,r1=9.4,r2=19.4,r3=24.4,r4=34.4,&end
 &rst  iat=211,194,196,197,r1=-12.5,r2=-2.5,r3=2.5,r4=12.5,&end

# sugar torsion G2,G8
 &rst  iat=36,38,39,58,r1=-28.1,r2=-18.1,r3=-13.1,r4=-3.1,&end
 &rst  iat=38,39,58,56,r1=18.4,r2=28.4,r3=33.4,r4=43.4,&end
 &rst  iat=39,58,56,36,r1=-45.5,r2=-35.5,r3=-30.5,r4=-20.5,&end
 &rst  iat=58,56,36,38,r1=13.2,r2=23.2,r3=28.2,r4=38.2,&end
 &rst  iat=56,36,38,39,r1=-19.0,r2=-9.0,r3=-4.0,r4=6.0,&end
#
 &rst  iat=224,226,227,246,r1=-28.1,r2=-18.1,r3=-13.1,r4=-3.1,&end
 &rst  iat=226,227,246,244,r1=18.4,r2=28.4,r3=33.4,r4=43.4,&end
 &rst  iat=227,246,244,224,r1=-45.5,r2=-35.5,r3=-30.5,r4=-20.5,&end
 &rst  iat=246,244,224,226,r1=13.2,r2=23.2,r3=28.2,r4=38.2,&end
 &rst  iat=244,224,226,227,r1=-19.0,r2=-9.0,r3=-4.0,r4=6.0,&end

# sugar torsion G3,G9
 &rst  iat=69,71,72,91,r1=-39.0,r2=-29.0,r3=-24.0,r4=-14.0,&end
 &rst  iat=71,72,91,89,r1=25.9,r2=35.9,r3=40.9,r4=50.9,&end
 &rst  iat=72,91,89,69,r1=-47.1,r2=-37.1,r3=-32.1,r4=-22.1,&end
 &rst  iat=91,89,69,71,r1=8.3,r2=18.3,r3=23.3,r4=33.3,&end
 &rst  iat=89,69,71,72,r1=-9.1,r2=0.9,r3=5.9,r4=15.9,&end
#
 &rst  iat=257,259,260,279,r1=-39.0,r2=-29.0,r3=-24.0,r4=-14.0,&end
 &rst  iat=259,260,279,277,r1=25.9,r2=35.9,r3=40.9,r4=50.9,&end
 &rst  iat=260,279,277,257,r1=-47.1,r2=-37.1,r3=-32.1,r4=-22.1,&end
 &rst  iat=279,277,257,259,r1=8.3,r2=18.3,r3=23.3,r4=33.3,&end
 &rst  iat=277,257,259,260,r1=-9.1,r2=0.9,r3=5.9,r4=15.9,&end

# sugar torsion C4,C10
 &rst  iat=102,104,105,121,r1=-31.9,r2=-21.9,r3=-16.9,r4=-6.9,&end
 &rst  iat=104,105,121,119,r1=20.4,r2=30.4,r3=35.4,r4=45.4,&end
 &rst  iat=105,121,119,102,r1=-45.1,r2=-35.1,r3=-30.1,r4=-20.1,&end
 &rst  iat=121,119,102,104,r1=10.4,r2=20.4,r3=25.4,r4=35.4,&end
 &rst  iat=119,102,104,105,r1=-14.8,r2=-4.8,r3=0.2,r4=10.2,&end
#
 &rst  iat=290,292,293,309,r1=-31.9,r2=-21.9,r3=-16.9,r4=-6.9,&end
 &rst  iat=292,293,309,307,r1=20.4,r2=30.4,r3=35.4,r4=45.4,&end
 &rst  iat=293,309,307,290,r1=-45.1,r2=-35.1,r3=-30.1,r4=-20.1,&end
 &rst  iat=309,307,290,292,r1=10.4,r2=20.4,r3=25.4,r4=35.4,&end
 &rst  iat=307,290,292,293,r1=-14.8,r2=-4.8,r3=0.2,r4=10.2,&end

# sugar torsion C5,C11
 &rst  iat=132,134,135,151,r1=-34.0,r2=-24.0,r3=-19.0,r4=-9.0,&end
 &rst  iat=134,135,151,149,r1=21.9,r2=31.9,r3=36.9,r4=46.9,&end
 &rst  iat=135,151,149,132,r1=-45.6,r2=-35.6,r3=-30.6,r4=-20.6,&end
 &rst  iat=151,149,132,134,r1=9.7,r2=19.7,r3=24.7,r4=34.7,&end
 &rst  iat=149,132,134,135,r1=-13.1,r2=-3.1,r3=1.9,r4=11.9,&end
#
 &rst  iat=320,322,323,339,r1=-34.0,r2=-24.0,r3=-19.0,r4=-9.0,&end
 &rst  iat=322,323,339,337,r1=21.9,r2=31.9,r3=36.9,r4=46.9,&end
 &rst  iat=323,339,337,320,r1=-45.6,r2=-35.6,r3=-30.6,r4=-20.6,&end
 &rst  iat=339,337,320,322,r1=9.7,r2=19.7,r3=24.7,r4=34.7,&end
 &rst  iat=337,320,322,323,r1=-13.1,r2=-3.1,r3=1.9,r4=11.9,&end

# sugar torsion G6,G12
 &rst  iat=162,164,165,184,r1=-28.9,r2=-18.9,r3=-13.9,r4=-3.9,&end
 &rst  iat=164,165,184,182,r1=19.0,r2=29.0,r3=34.0,r4=39.0,&end
 &rst  iat=165,184,182,162,r1=-45.6,r2=-35.6,r3=-30.6,r4=-20.6,&end
 &rst  iat=184,182,162,164,r1=12.8,r2=22.8,r3=27.8,r4=37.8,&end
 &rst  iat=182,162,164,165,r1=-18.3,r2=-8.3,r3=-3.3,r4=6.7,&end
#
 &rst  iat=350,352,353,372,r1=-28.9,r2=-18.9,r3=-13.9,r4=-3.9,&end
 &rst  iat=352,353,372,370,r1=19.0,r2=29.0,r3=34.0,r4=39.0,&end
 &rst  iat=353,372,370,350,r1=-45.6,r2=-35.6,r3=-30.6,r4=-20.6,&end
 &rst  iat=372,370,350,352,r1=12.8,r2=22.8,r3=27.8,r4=37.8,&end
 &rst  iat=370,350,352,353,r1=-18.3,r2=-8.3,r3=-3.3,r4=6.7,&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 G3-C10
 &rst iat=80,301,-1,-1,r1=0,r2=2.81,r3=3.01,r4=3.31,&end
 &rst iat=81,304,-1,-1,r1=0,r2=2.85,r3=3.05,r4=3.35,&end
 &rst iat=84,306,-1,-1,r1=0,r2=2.76,r3=2.96,r4=3.26,&end
# H-bond distance C4-G9
 &rst iat=113,268,-1,-1,r1=0,r2=2.81,r3=3.01,r4=3.31,&end
 &rst iat=116,269,-1,-1,r1=0,r2=2.85,r3=3.05,r4=3.35,&end
 &rst iat=118,272,-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 G3-C10
 &rst iat=80,302,301,-1,r2=170,r3=190,&end
 &rst iat=81,82,304,-1,r2=170,r3=190,&end
 &rst iat=84,85,306,-1,r2=170,r3=190,&end
# H-bond angle C4-G9
 &rst iat=113,114,268,-1,r2=170,r3=190,&end
 &rst iat=116,270,269,-1,r2=170,r3=190,&end
 &rst iat=118,273,272,-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(CGGCCG)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=-50.5,r2=-40.5,r3=-35.5,r4=-25.5,&end
 &rst  iat=212,211,216,217,r1=-50.5,r2=-40.5,r3=-35.5,r4=-25.5,&end
# from G2 and G8   =================================================
 &rst  iat=29,32,33,36,r1=144.7,r2=154.7,r3=159.7,r4=169.7,
       rk2=50,rk3=50,&end
 &rst  iat=36,56,61,62,r1=-169.7,r2=-159.7,r3=-154.7,r4=-144.7,
       rk2=50,rk3=50,&end
 &rst  iat=57,56,61,62,r1=-49.7,r2=-39.7,r3=-34.7,r4=-24.7,&end
 &rst  iat=217,220,221,224,r1=144.7,r2=154.7,r3=159.7,r4=169.7,
       rk2=50,rk3=50,&end
 &rst  iat=224,244,249,250,r1=-169.7,r2=-159.7,r3=-154.7,r4=-144.7,
       rk2=50,rk3=50,&end
 &rst  iat=245,244,249,250,r1=-49.7,r2=-39.7,r3=-34.7,r4=-24.7,&end
# from G3 and G9   =================================================
 &rst  iat=62,65,66,69,r1=167.5,r2=177.5,r3=182.5,r4=192.5,
       rk2=50,rk3=50,&end
 &rst  iat=69,89,94,95,r1=-192.5,r2=-182.5,r3=-177.5,r4=-167.5,
       rk2=50,rk3=50,&end
 &rst  iat=90,89,94,95,r1=-72.5,r2=-62.5,r3=-57.5,r4=-47.5,&end
 &rst  iat=250,253,254,257,r1=167.5,r2=177.5,r3=182.5,r4=192.5,
       rk2=50,rk3=50,&end
 &rst  iat=257,277,282,283,r1=-192.5,r2=-182.5,r3=-177.5,r4=-167.5,
       rk2=50,rk3=50,&end
 &rst  iat=278,277,282,283,r1=-72.5,r2=-62.5,r3=-57.5,r4=-47.5,&end
# from C4 and C10   =================================================
 &rst  iat=95,98,99,102,r1=156.8,r2=166.8,r3=171.8,r4=181.8,
       rk2=50,rk3=50,&end
 &rst  iat=102,119,124,125,r1=-181.8,r2=-171.8,r3=-166.8,r4=-156.8,
       rk2=50,rk3=50,&end
 &rst  iat=120,119,124,125,r1=-61.4,r2=-51.4,r3=-46.4,r4=-36.4,&end
 &rst  iat=283,286,287,290,r1=156.8,r2=166.8,r3=171.8,r4=181.8,
       rk2=50,rk3=50,&end
 &rst  iat=290,307,312,313,r1=-181.8,r2=-171.8,r3=-166.8,r4=-156.8,
       rk2=50,rk3=50,&end
 &rst  iat=308,307,312,313,r1=-61.4,r2=-51.4,r3=-46.4,r4=-36.4,&end
# from C5 and C11   =================================================
 &rst  iat=125,128,129,132,r1=142.9,r2=152.9,r3=157.9,r4=167.9,
       rk2=50,rk3=50,&end
 &rst  iat=132,149,154,155,r1=-167.9,r2=-157.9,r3=-152.9,r4=-142.9,
       rk2=50,rk3=50,&end
 &rst  iat=150,149,154,155,r1=-46.8,r2=-36.8,r3=-31.8,r4=-21.8,&end
 &rst  iat=313,316,317,320,r1=142.9,r2=152.9,r3=157.9,r4=167.9,
       rk2=50,rk3=50,&end
 &rst  iat=320,337,342,343,r1=-167.9,r2=-157.9,r3=-152.9,r4=-142.9,
       rk2=50,rk3=50,&end
 &rst  iat=338,337,342,343,r1=-46.8,r2=-36.8,r3=-31.8,r4=-21.8,&end
# from G6 and G12  ==================================================
 &rst  iat=155,158,159,162,r1=-160.9,r2=-150.9,r3=-145.9,r4=-135.9,
       rk2=50,rk3=50,&end
 &rst  iat=343,346,347,350,r1=-160.9,r2=-150.9,r3=-145.9,r4=-135.9,
       rk2=50,rk3=50,&end


  Entry H atom name         Submitted Coord H atom name
    1   1H5*    C   1           H5'1       C   1   2.244 -11.093  -7.300
    2   2H5*    C   1           H5'2       C   1   2.978 -11.818  -5.860
    3    H4*    C   1           H4'        C   1   4.641 -10.448  -6.841
    4    H3*    C   1           H3'        C   1   3.952 -10.200  -4.365
    5   1H2*    C   1           H2'1       C   1   4.634  -7.420  -4.402
    6   2H2*    C   1           H2'2       C   1   2.907  -7.856  -4.385
    7    H1*    C   1           H1'        C   1   4.684  -7.240  -7.039
    8   1H4     C   1           H41        C   1  -1.045  -3.986  -7.021
    9   2H4     C   1           H42        C   1   0.210  -2.761  -7.025
   10    H5     C   1           H5         C   1  -0.515  -6.393  -6.857
   11    H6     C   1           H6         C   1   1.425  -7.982  -6.649
   12    H5T    C   1           H5'        C   1   1.086  -9.737  -6.000
   13   1H5*    G   2           H5'1       G   2   7.852  -7.502  -4.823
   14   2H5*    G   2           H5'2       G   2   8.911  -7.771  -3.431
   15    H4*    G   2           H4'        G   2   8.718  -5.453  -3.852
   16    H3*    G   2           H3'        G   2   8.214  -6.432  -1.326
   17   1H2*    G   2           H2'1       G   2   6.184  -4.711  -0.755
   18   2H2*    G   2           H2'2       G   2   5.823  -6.279  -1.531
   19    H1*    G   2           H1'        G   2   6.355  -3.645  -2.853
   20    H8     G   2           H8         G   2   3.595  -6.372  -2.652
   21    H1     G   2           H1         G   2   1.740  -0.465  -4.338
   22   1H2     G   2           H21        G   2   5.203   0.206  -4.087
   23   2H2     G   2           H22        G   2   3.606   0.908  -4.236
   24   1H5*    G   3           H5'1       G   3   9.297  -1.629  -1.897
   25   2H5*    G   3           H5'2       G   3  10.440  -1.400  -0.557
   26    H4*    G   3           H4'        G   3   9.280   0.722  -0.968
   27    H3*    G   3           H3'        G   3   9.386  -0.383   1.530
   28   1H2*    G   3           H2'1       G   3   7.068   0.413   2.259
   29   2H2*    G   3           H2'2       G   3   7.146  -1.111   1.549
   30    H1*    G   3           H1'        G   3   6.423   1.331   0.182
   31    H8     G   3           H8         G   3   5.649  -2.733   0.134
   32    H1     G   3           H1         G   3   0.695   1.007  -1.524
   33   1H2     G   3           H21        G   3   3.003   3.648  -1.006
   34   2H2     G   3           H22        G   3   1.330   3.244  -1.348
   35   1H5*    C   4           H5'1       C   4   7.542   3.842   0.877
   36   2H5*    C   4           H5'2       C   4   8.070   4.952   2.155
   37    H4*    C   4           H4'        C   4   5.885   5.538   1.567
   38    H3*    C   4           H3'        C   4   6.310   4.678   4.214
   39   1H2*    C   4           H2'1       C   4   3.671   4.324   4.361
   40   2H2*    C   4           H2'2       C   4   4.949   3.073   4.009
   41    H1*    C   4           H1'        C   4   3.164   4.633   2.090
   42   1H4     C   4           H41        C   4   2.078  -2.001   2.147
   43   2H4     C   4           H42        C   4   0.521  -1.247   1.917
   44    H5     C   4           H5         C   4   4.123  -0.684   2.555
   45    H6     C   4           H6         C   4   5.085   1.535   2.449
   46   1H5*    C   5           H5'1       C   5   2.537   7.443   3.666
   47   2H5*    C   5           H5'2       C   5   2.142   8.361   5.135
   48    H4*    C   5           H4'        C   5   0.226   6.960   4.201
   49    H3*    C   5           H3'        C   5   0.700   6.971   6.825
   50   1H2*    C   5           H2'1       C   5  -1.270   4.998   6.303
   51   2H2*    C   5           H2'2       C   5   0.355   4.844   7.008
   52    H1*    C   5           H1'        C   5  -0.994   4.871   4.149
   53   1H4     C   5           H41        C   5   1.869  -0.998   5.731
   54   2H4     C   5           H42        C   5   0.358  -1.366   4.912
   55    H5     C   5           H5         C   5   2.497   1.360   6.326
   56    H6     C   5           H6         C   5   1.702   3.789   5.929
   57   1H5*    G   6           H5'1       G   6  -3.673   6.055   5.494
   58   2H5*    G   6           H5'2       G   6  -4.448   7.479   6.187
   59    H4*    G   6           H4'        G   6  -6.047   5.835   6.576
   60    H3*    G   6           H3'        G   6  -5.159   6.930   8.888
   61   1H2*    G   6           H2'1       G   6  -5.036   4.506  10.096
   62   2H2*    G   6           H2'2       G   6  -3.630   5.232   9.214
   63    H1*    G   6           H1'        G   6  -5.704   3.243   8.293
   64    H8     G   6           H8         G   6  -1.631   3.828   8.381
   65    H1     G   6           H1         G   6  -3.381  -2.155   6.937
   66   1H2     G   6           H21        G   6  -6.674  -0.869   7.004
   67   2H2     G   6           H22        G   6  -5.670  -2.276   6.705
   68   1H5*    C   7           H5'1       C   7  -4.395 -10.574   6.981
   69   2H5*    C   7           H5'2       C   7  -5.199 -11.113   5.497
   70    H4*    C   7           H4'        C   7  -6.645  -9.513   6.546
   71    H3*    C   7           H3'        C   7  -5.919  -9.320   4.076
   72   1H2*    C   7           H2'1       C   7  -6.043  -6.463   4.197
   73   2H2*    C   7           H2'2       C   7  -4.435  -7.227   4.167
   74    H1*    C   7           H1'        C   7  -6.074  -6.355   6.839
   75   1H4     C   7           H41        C   7   0.198  -4.316   6.906
   76   2H4     C   7           H42        C   7  -0.785  -2.864   6.949
   77    H5     C   7           H5         C   7  -0.805  -6.561   6.673
   78    H6     C   7           H6         C   7  -3.021  -7.722   6.423
   79    H5T    C   7           H5'        C   7  -2.995 -10.621   5.172
   80   1H5*    G   8           H5'1       G   8  -9.207  -5.921   4.626
   81   2H5*    G   8           H5'2       G   8 -10.295  -5.933   3.230
   82    H4*    G   8           H4'        G   8  -9.647  -3.713   3.717
   83    H3*    G   8           H3'        G   8  -9.339  -4.698   1.162
   84   1H2*    G   8           H2'1       G   8  -7.006  -3.399   0.636
   85   2H2*    G   8           H2'2       G   8  -6.966  -5.029   1.365
   86    H1*    G   8           H1'        G   8  -6.968  -2.382   2.766
   87    H8     G   8           H8         G   8  -4.806  -5.596   2.474
   88    H1     G   8           H1         G   8  -1.816  -0.231   4.333
   89   1H2     G   8           H21        G   8  -5.074   1.125   4.110
   90   2H2     G   8           H22        G   8  -3.369   1.488   4.276
   91   1H5*    G   9           H5'1       G   9  -9.445   0.206   1.878
   92   2H5*    G   9           H5'2       G   9 -10.515   0.698   0.548
   93    H4*    G   9           H4'        G   9  -8.956   2.532   1.017
   94    H3*    G   9           H3'        G   9  -9.273   1.544  -1.512
   95   1H2*    G   9           H2'1       G   9  -6.840   1.882  -2.223
   96   2H2*    G   9           H2'2       G   9  -7.224   0.384  -1.557
   97    H1*    G   9           H1'        G   9  -6.031   2.592  -0.123
   98    H8     G   9           H8         G   9  -6.084  -1.544  -0.196
   99    H1     G   9           H1         G   9  -0.489   1.081   1.559
  100   1H2     G   9           H21        G   9  -2.221   4.143   1.125
  101   2H2     G   9           H22        G   9  -0.664   3.404   1.450
  102   1H5*    C  10           H5'1       C  10  -6.624   5.298  -0.742
  103   2H5*    C  10           H5'2       C  10  -6.916   6.526  -1.987
  104    H4*    C  10           H4'        C  10  -4.660   6.647  -1.388
  105    H3*    C  10           H3'        C  10  -5.240   5.965  -4.058
  106   1H2*    C  10           H2'1       C  10  -2.724   5.096  -4.222
  107   2H2*    C  10           H2'2       C  10  -4.226   4.116  -3.903
  108    H1*    C  10           H1'        C  10  -2.173   5.232  -1.944
  109   1H4     C  10           H41        C  10  -2.434  -1.481  -2.194
  110   2H4     C  10           H42        C  10  -0.758  -1.061  -1.947
  111    H5     C  10           H5         C  10  -4.173   0.229  -2.560
  112    H6     C  10           H6         C  10  -4.672   2.592  -2.387
  113   1H5*    C  11           H5'1       C  11  -0.992   7.903  -3.441
  114   2H5*    C  11           H5'2       C  11  -0.416   8.764  -4.884
  115    H4*    C  11           H4'        C  11   1.177   6.982  -3.995
  116    H3*    C  11           H3'        C  11   0.725   7.162  -6.616
  117   1H2*    C  11           H2'1       C  11   2.258   4.821  -6.155
  118   2H2*    C  11           H2'2       C  11   0.637   5.015  -6.861
  119    H1*    C  11           H1'        C  11   1.953   4.691  -4.005
  120   1H4     C  11           H41        C  11  -2.019  -0.440  -5.749
  121   2H4     C  11           H42        C  11  -0.615  -1.126  -4.945
  122    H5     C  11           H5         C  11  -2.161   2.013  -6.275
  123    H6     C  11           H6         C  11  -0.897   4.222  -5.810
  124   1H5*    G  12           H5'1       G  12   4.817   5.349  -5.321
  125   2H5*    G  12           H5'2       G  12   5.866   6.609  -5.972
  126    H4*    G  12           H4'        G  12   7.107   4.691  -6.410
  127    H3*    G  12           H3'        G  12   6.472   6.006  -8.691
  128   1H2*    G  12           H2'1       G  12   5.862   3.695  -9.968
  129   2H2*    G  12           H2'2       G  12   4.628   4.663  -9.060
  130    H1*    G  12           H1'        G  12   6.260   2.273  -8.204
  131    H8     G  12           H8         G  12   2.388   3.662  -8.266
  132    H1     G  12           H1         G  12   2.895  -2.589  -7.002
  133   1H2     G  12           H21        G  12   6.379  -1.990  -7.039
  134   2H2     G  12           H22        G  12   5.113  -3.174  -6.780
   
  No H/Q in entry =         134