*HEADER   DEOXYRIBONUCLEIC ACID                   26-JUN-96   1UQD    
*TITLE    SELF-COMPLEMENTARY DNA 5'-D(CGATCG)2, NMR, MINIMIZED AVERAGE
*TITLE   2 STRUCTURE                                                  
*COMPND   MOL_ID: 1;                                                  
*COMPND  2 MOLECULE: DNA (5'-D(CGATCG)-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, 6.1 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 1UQD    0                                      

RESTRAINT FILE:

# distance constraint number   1
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.032, r2 = 2.732, r3 = 2.832, r4 = 4.832,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number   2
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 0.075, r2 = 4.075, r3 = 4.230, r4 = 6.230,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number   3
# distance constraint number   4
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.040, r2 = 2.440, r3 = 2.640, r4 = 4.640,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number   5
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.056, r2 = 3.356, r3 = 3.591, r4 = 5.591,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number   6
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.092, r2 = 3.092, r3 = 3.708, r4 = 5.708,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number   7
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.023, r2 = 2.323, r3 = 2.423, r4 = 4.423,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number   8
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.088, r2 = 2.488, r3 = 2.588, r4 = 4.588,
       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 = 0.012, r2 = 3.512, r3 = 4.603, r4 = 6.603,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  10
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.085, r2 = 2.985, r3 = 3.249, r4 = 5.249,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  11
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.079, r2 = 2.979, r3 = 3.121, r4 = 5.121,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  12
 &rst  iat =  4,  2, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.000, r2 = 4.200, r3 = 4.450, r4 = 6.450,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number  13
 &rst  iat =  4,  2, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 0.067, r2 = 3.667, r3 = 3.973, r4 = 5.973,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  14
 &rst  iat =  4,  2, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.092, r2 = 3.292, r3 = 3.412, r4 = 5.412,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  15
# distance constraint number  16
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
       r1 = 0.059, r2 = 4.459, r3 = 4.776, r4 = 6.776,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number  17
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.055, r2 = 3.455, r3 = 3.735, r4 = 5.735,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  18
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.019, r2 = 3.119, r3 = 3.298, r4 = 5.298,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  19
# distance constraint number  20
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.050, r2 = 3.450, r3 = 3.550, r4 = 5.550,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  21
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.003, r2 = 2.603, r3 = 2.734, r4 = 4.734,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  22
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.032, r2 = 2.232, r3 = 2.332, r4 = 4.332,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  23
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.002, r2 = 2.602, r3 = 2.731, r4 = 4.731,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  24
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.053, r2 = 3.853, r3 = 3.953, r4 = 5.953,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  25
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.065, r2 = 2.365, r3 = 2.465, r4 = 4.465,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  26
# distance constraint number  27
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.077, r2 = 2.877, r3 = 3.037, r4 = 5.037,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  28
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.064, r2 = 2.864, r3 = 2.969, r4 = 4.969,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  29
 &rst  iat =  6,  4, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.032, r2 = 2.932, r3 = 3.058, r4 = 5.058,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  30
 &rst  iat =  6,  4, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.013, r2 = 2.613, r3 = 2.773, r4 = 4.773,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  31
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
       r1 = 0.094, r2 = 4.294, r3 = 4.441, r4 = 6.441,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number  32
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.055, r2 = 3.355, r3 = 3.642, r4 = 5.642,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  33
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2',atnam(2)='H1''',
       r1 = 0.020, r2 = 4.320, r3 = 4.580, r4 = 6.580,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number  34
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.056, r2 = 2.656, r3 = 2.761, r4 = 4.761,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  35
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.025, r2 = 3.525, r3 = 3.838, r4 = 5.838,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  36
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 0.023, r2 = 3.323, r3 = 3.554, r4 = 5.554,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  37
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.027, r2 = 3.527, r3 = 4.460, r4 = 6.460,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  38
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.079, r2 = 2.579, r3 = 2.714, r4 = 4.714,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  39
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.065, r2 = 2.065, r3 = 2.165, r4 = 4.165,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  40
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.057, r2 = 2.357, r3 = 2.457, r4 = 4.457,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  41
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.091, r2 = 3.591, r3 = 3.769, r4 = 5.769,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  42
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.028, r2 = 2.228, r3 = 2.328, r4 = 4.328,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  43
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 0.053, r2 = 2.753, r3 = 3.301, r4 = 5.301,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  44
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.096, r2 = 2.596, r3 = 2.724, r4 = 4.724,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  45
 &rst  iat =  8,  6, iresid = 1, atnam(1)='H1''',atnam(2)='H2',
       r1 = 0.045, r2 = 3.545, r3 = 3.645, r4 = 5.645,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  46
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.050, r2 = 2.350, r3 = 2.450, r4 = 4.450,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  47
 &rst  iat =  8,  6, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.056, r2 = 3.256, r3 = 3.441, r4 = 5.441,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  48
 &rst  iat =  8,  6, iresid = 1, atnam(1)='H6',atnam(2)='H8',
       r1 = 0.092, r2 = 4.292, r3 = 5.044, r4 = 7.044,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number  49
 &rst  iat =  8,  6, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
       r1 = 0.055, r2 = 3.855, r3 = 4.168, r4 = 6.168,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  50
 &rst  iat =  8,  6, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 0.049, r2 = 2.849, r3 = 2.981, r4 = 4.981,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  51
 &rst  iat =  8,  6, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.040, r2 = 2.440, r3 = 2.540, r4 = 4.540,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  52
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.068, r2 = 3.268, r3 = 3.658, r4 = 5.658,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  53
 &rst  iat = 110 ,  73,
       r1 = 0.062, r2 = 4.362, r3 = 5.008, r4 = 6.608,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  54
 &rst  iat = 110 ,  76,
       r1 = 0.039, r2 = 3.239, r3 = 3.998, r4 = 5.998,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  55
 &rst  iat = 110 ,  89,
       r1 = 0.048, r2 = 4.348, r3 = 4.967, r4 = 6.967,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  56
 &rst  iat = 110 ,  91,
       igr1 = 111, 112, 113,
       r1 = 0.072, r2 = 3.372, r3 = 3.921, r4 = 5.921,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  57
 &rst  iat = 110 ,  92,
       r1 = 0.033, r2 = 3.433, r3 = 3.933, r4 = 5.933,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  58
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.070, r2 = 2.470, r3 = 2.570, r4 = 4.570,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  59
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.000, r2 = 3.100, r3 = 3.427, r4 = 5.427,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  60
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.050, r2 = 3.150, r3 = 3.476, r4 = 5.476,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  61
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.018, r2 = 2.118, r3 = 2.218, r4 = 4.218,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  62
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.008, r2 = 2.908, r3 = 3.008, r4 = 5.008,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  63
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.047, r2 = 2.247, r3 = 2.347, r4 = 4.347,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  64
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.035, r2 = 2.735, r3 = 3.001, r4 = 5.001,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  65
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.033, r2 = 2.633, r3 = 2.733, r4 = 4.733,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  66
 &rst  iat = 10,  8, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.041, r2 = 3.641, r3 = 3.976, r4 = 5.976,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  67
 &rst  iat = 10,  8, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.023, r2 = 2.623, r3 = 2.747, r4 = 4.747,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  68
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 0.042, r2 = 3.642, r3 = 3.742, r4 = 5.742,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  69
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.053, r2 = 3.153, r3 = 3.297, r4 = 5.297,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  70
# distance constraint number  71
 &rst  iat = 142, 110,
       r1 = 0.095, r2 = 4.295, r3 = 5.025, r4 = 7.025,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  72
# distance constraint number  73
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.061, r2 = 2.361, r3 = 2.484, r4 = 4.484,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  74
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.081, r2 = 2.881, r3 = 7.407, r4 = 9.407,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  75
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.001, r2 = 2.901, r3 = 3.112, r4 = 5.112,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  76
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.055, r2 = 3.155, r3 = 3.481, r4 = 5.481,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  77
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.032, r2 = 3.132, r3 = 4.388, r4 = 6.388,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  78
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.055, r2 = 2.055, r3 = 2.255, r4 = 4.255,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  79
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.017, r2 = 2.917, r3 = 3.103, r4 = 5.103,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  80
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.025, r2 = 2.025, r3 = 2.125, r4 = 4.125,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  81
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.024, r2 = 2.524, r3 = 3.103, r4 = 5.103,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  82
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.044, r2 = 2.844, r3 = 2.993, r4 = 4.993,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  83
 &rst  iat = 12, 10, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 0.030, r2 = 3.930, r3 = 4.130, r4 = 6.130,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number  84
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.045, r2 = 2.945, r3 = 3.062, r4 = 5.062,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  85
 &rst  iat = 12, 10, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.060, r2 = 3.660, r3 = 3.860, r4 = 5.860,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  86
 &rst  iat = 12, 10, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 0.013, r2 = 4.213, r3 = 4.477, r4 = 6.477,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number  87
 &rst  iat = 12, 10, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.063, r2 = 3.363, r3 = 3.710, r4 = 5.710,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  88
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
       r1 = 0.035, r2 = 4.335, r3 = 4.510, r4 = 6.510,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number  89
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.018, r2 = 3.518, r3 = 3.799, r4 = 5.799,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  90
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.019, r2 = 2.719, r3 = 2.831, r4 = 4.831,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  91
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.091, r2 = 3.491, r3 = 3.953, r4 = 5.953,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  92
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 0.081, r2 = 3.181, r3 = 3.355, r4 = 5.355,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  93
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.070, r2 = 3.970, r3 = 4.510, r4 = 6.510,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  94
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.004, r2 = 2.704, r3 = 2.976, r4 = 4.976,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  95
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.013, r2 = 2.213, r3 = 2.313, r4 = 4.313,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  96
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.002, r2 = 2.402, r3 = 2.502, r4 = 4.502,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  97
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.052, r2 = 3.252, r3 = 3.542, r4 = 5.542,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  98
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.067, r2 = 2.167, r3 = 2.267, r4 = 4.267,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  99
# distance constraint number 100
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.014, r2 = 2.614, r3 = 2.750, r4 = 4.750,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 101
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.032, r2 = 2.732, r3 = 2.832, r4 = 4.832,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 102
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 0.075, r2 = 4.075, r3 = 4.230, r4 = 6.230,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 103
# distance constraint number 104
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.040, r2 = 2.440, r3 = 2.640, r4 = 4.640,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 105
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.056, r2 = 3.356, r3 = 3.591, r4 = 5.591,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 106
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.092, r2 = 3.092, r3 = 3.708, r4 = 5.708,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 107
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.023, r2 = 2.323, r3 = 2.423, r4 = 4.423,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 108
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.088, r2 = 2.488, r3 = 2.588, r4 = 4.588,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 109
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.017, r2 = 3.517, r3 = 4.603, r4 = 6.603,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 110
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.085, r2 = 2.985, r3 = 3.249, r4 = 5.249,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 111
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.079, r2 = 2.979, r3 = 3.121, r4 = 5.121,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 112
 &rst  iat = 17, 15, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.000, r2 = 4.200, r3 = 4.450, r4 = 6.450,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 113
 &rst  iat = 17, 15, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 0.067, r2 = 3.667, r3 = 3.973, r4 = 5.973,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 114
 &rst  iat = 17, 15, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.092, r2 = 3.292, r3 = 3.412, r4 = 5.412,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 115
# distance constraint number 116
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
       r1 = 0.059, r2 = 4.459, r3 = 4.776, r4 = 6.776,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 117
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.055, r2 = 3.455, r3 = 3.735, r4 = 5.735,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 118
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.019, r2 = 3.119, r3 = 3.298, r4 = 5.298,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 119
# distance constraint number 120
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.050, r2 = 3.450, r3 = 3.550, r4 = 5.550,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 121
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.003, r2 = 2.603, r3 = 2.734, r4 = 4.734,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 122
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.032, r2 = 2.232, r3 = 2.332, r4 = 4.332,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 123
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.002, r2 = 2.602, r3 = 2.731, r4 = 4.731,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 124
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.053, r2 = 3.853, r3 = 3.953, r4 = 5.953,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 125
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.065, r2 = 2.365, r3 = 2.465, r4 = 4.465,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 126
# distance constraint number 127
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.077, r2 = 2.877, r3 = 3.037, r4 = 5.037,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 128
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.064, r2 = 2.864, r3 = 2.969, r4 = 4.969,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 129
 &rst  iat = 19, 17, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.032, r2 = 2.932, r3 = 3.058, r4 = 5.058,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 130
 &rst  iat = 19, 17, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.013, r2 = 2.613, r3 = 2.773, r4 = 4.773,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 131
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
       r1 = 0.094, r2 = 4.294, r3 = 4.441, r4 = 6.441,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 132
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.055, r2 = 3.355, r3 = 3.642, r4 = 5.642,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 133
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2',atnam(2)='H1''',
       r1 = 0.020, r2 = 4.320, r3 = 4.580, r4 = 6.580,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 134
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.056, r2 = 2.656, r3 = 2.761, r4 = 4.761,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 135
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.025, r2 = 3.525, r3 = 3.838, r4 = 5.838,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 136
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 0.023, r2 = 3.323, r3 = 3.554, r4 = 5.554,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 137
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.027, r2 = 3.527, r3 = 4.460, r4 = 6.460,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 138
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.079, r2 = 2.579, r3 = 2.714, r4 = 4.714,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 139
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.065, r2 = 2.065, r3 = 2.165, r4 = 4.165,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 140
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.057, r2 = 2.357, r3 = 2.457, r4 = 4.457,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 141
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.091, r2 = 3.591, r3 = 3.769, r4 = 5.769,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 142
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.028, r2 = 2.228, r3 = 2.328, r4 = 4.328,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 143
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 0.053, r2 = 2.753, r3 = 3.301, r4 = 5.301,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 144
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.096, r2 = 2.596, r3 = 2.724, r4 = 4.724,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 145
 &rst  iat = 21, 19, iresid = 1, atnam(1)='H1''',atnam(2)='H2',
       r1 = 0.045, r2 = 3.545, r3 = 3.645, r4 = 5.645,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 146
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.050, r2 = 2.350, r3 = 2.450, r4 = 4.450,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 147
 &rst  iat = 21, 19, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.056, r2 = 3.256, r3 = 3.441, r4 = 5.441,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 148
 &rst  iat = 21, 19, iresid = 1, atnam(1)='H6',atnam(2)='H8',
       r1 = 0.092, r2 = 4.292, r3 = 5.044, r4 = 7.044,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 149
 &rst  iat = 21, 19, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
       r1 = 0.055, r2 = 3.855, r3 = 4.168, r4 = 6.168,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 150
 &rst  iat = 21, 19, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 0.049, r2 = 2.849, r3 = 2.981, r4 = 4.981,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 151
 &rst  iat = 21, 19, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.040, r2 = 2.440, r3 = 2.540, r4 = 4.540,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 152
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.068, r2 = 3.268, r3 = 3.658, r4 = 5.658,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 153
 &rst  iat = 299 , 262,
       r1 = 0.062, r2 = 4.362, r3 = 5.008, r4 = 7.008,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 154
 &rst  iat = 299 , 265,
       r1 = 0.039, r2 = 3.239, r3 = 3.998, r4 = 5.998,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 155
 &rst  iat = 299 , 278,
       r1 = 0.048, r2 = 4.348, r3 = 4.967, r4 = 6.967,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 156
 &rst  iat = 299 , 280,
       r1 = 0.072, r2 = 3.372, r3 = 3.921, r4 = 5.921,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 157
 &rst  iat = 299 , 281,
       r1 = 0.033, r2 = 3.433, r3 = 3.933, r4 = 5.933,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 158
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.070, r2 = 2.470, r3 = 2.570, r4 = 4.570,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 159
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.000, r2 = 3.100, r3 = 3.427, r4 = 5.427,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 160
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.050, r2 = 3.150, r3 = 3.476, r4 = 5.476,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 161
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.018, r2 = 2.118, r3 = 2.218, r4 = 4.218,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 162
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.008, r2 = 2.908, r3 = 3.008, r4 = 5.008,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 163
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.047, r2 = 2.247, r3 = 2.347, r4 = 4.347,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 164
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.035, r2 = 2.735, r3 = 3.001, r4 = 5.001,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 165
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.033, r2 = 2.633, r3 = 2.733, r4 = 4.733,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 166
 &rst  iat = 23, 21, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.041, r2 = 3.641, r3 = 3.976, r4 = 5.976,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 167
 &rst  iat = 23, 21, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.023, r2 = 2.623, r3 = 2.747, r4 = 4.747,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 168
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 0.042, r2 = 3.642, r3 = 3.742, r4 = 5.742,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 169
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.053, r2 = 3.153, r3 = 3.297, r4 = 5.297,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 170
# distance constraint number 171
 &rst  iat = 331, 299 ,
       r1 = 0.095, r2 = 4.295, r3 = 5.025, r4 = 7.025,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 172
# distance constraint number 173
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.061, r2 = 2.361, r3 = 2.484, r4 = 4.484,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 174
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.081, r2 = 2.881, r3 = 7.407, r4 = 9.407,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 175
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.001, r2 = 2.901, r3 = 3.112, r4 = 5.112,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 176
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.055, r2 = 3.155, r3 = 3.481, r4 = 5.481,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 177
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.032, r2 = 3.132, r3 = 4.388, r4 = 6.388,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 178
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.055, r2 = 2.055, r3 = 2.255, r4 = 4.255,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 179
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.017, r2 = 2.917, r3 = 3.103, r4 = 5.103,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 180
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.025, r2 = 2.025, r3 = 2.125, r4 = 4.125,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 181
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.024, r2 = 2.524, r3 = 3.103, r4 = 5.103,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 182
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.044, r2 = 2.844, r3 = 2.993, r4 = 4.993,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 183
 &rst  iat = 25, 23, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 0.030, r2 = 3.930, r3 = 4.130, r4 = 6.130,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 184
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.045, r2 = 2.945, r3 = 3.062, r4 = 5.062,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 185
 &rst  iat = 25, 23, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.060, r2 = 3.660, r3 = 3.860, r4 = 5.860,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 186
 &rst  iat = 25, 23, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 0.013, r2 = 4.213, r3 = 4.477, r4 = 6.477,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 187
 &rst  iat = 25, 23, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.063, r2 = 3.363, r3 = 3.710, r4 = 5.710,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 188
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
       r1 = 0.035, r2 = 4.335, r3 = 4.510, r4 = 6.510,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 189
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.018, r2 = 3.518, r3 = 3.799, r4 = 5.799,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 190
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.019, r2 = 2.719, r3 = 2.831, r4 = 4.831,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 191
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.091, r2 = 3.491, r3 = 3.953, r4 = 5.953,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 192
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 0.081, r2 = 3.181, r3 = 3.355, r4 = 5.355,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 193
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.070, r2 = 3.970, r3 = 4.510, r4 = 6.510,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 194
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.004, r2 = 2.704, r3 = 2.976, r4 = 4.976,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 195
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.013, r2 = 2.213, r3 = 2.313, r4 = 4.313,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 196
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.002, r2 = 2.402, r3 = 2.502, r4 = 4.502,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 197
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.052, r2 = 3.252, r3 = 3.542, r4 = 5.542,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 198
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.067, r2 = 2.167, r3 = 2.267, r4 = 4.267,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 199
# distance constraint number 200
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.014, r2 = 2.614, r3 = 2.750, r4 = 4.750,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 201
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 0.069, r2 = 3.469, r3 = 4.006, r4 = 6.006,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 202
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 0.069, r2 = 3.469, r3 = 4.006, r4 = 6.006,
       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 G2-C11
 &rst iat=47,333,-1,-1,r1=0,r2=2.81,r3=3.01,r4=3.31,&end
 &rst iat=48,336,-1,-1,r1=0,r2=2.85,r3=3.05,r4=3.35,&end
 &rst iat=51,338,-1,-1,r1=0,r2=2.76,r3=2.96,r4=3.26,&end
# H-bond distance A3-T10
 &rst iat=80,304,-1,-1,r1=0,r2=2.72,r3=2.92,r4=3.22,&end
 &rst iat=83,305,-1,-1,r1=0,r2=2.85,r3=3.05,r4=3.35,&end
# H-bond distance T4-A9
 &rst iat=115,269,-1,-1,r1=0,r2=2.72,r3=2.92,r4=3.22,&end
 &rst iat=116,272,-1,-1,r1=0,r2=2.85,r3=3.05,r4=3.35,&end
# H-bond distance C5-G8
 &rst iat=144,236,-1,-1,r1=0,r2=2.81,r3=3.01,r4=3.31,&end
 &rst iat=147,237,-1,-1,r1=0,r2=2.85,r3=3.05,r4=3.35,&end
 &rst iat=149,240,-1,-1,r1=0,r2=2.76,r3=2.96,r4=3.26,&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 G2-C11
 &rst iat=47,334,333,-1,r2=170,r3=190,&end
 &rst iat=48,49,336,-1,r2=170,r3=190,&end
 &rst iat=51,52,338,-1,r2=170,r3=190,&end
# H-bond angle A3-T10
 &rst iat=80,81,304,-1,r2=170,r3=190,&end
 &rst iat=83,306,305,-1,r2=170,r3=190,&end
# H-bond angle T4-A9
 &rst iat=115,270,269,-1,r2=170,r3=190,&end
 &rst iat=116,117,272,-1,r2=170,r3=190,&end
# H-bond angle C5-G8
 &rst iat=144,145,236,-1,r2=170,r3=190,&end
 &rst iat=147,238,237,-1,r2=170,r3=190,&end
 &rst iat=149,241,240,-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
# sugar torsion C1,C7 , rk2, rk3 = 5 x kdist (10) = 50
 &rst  iat=6,8,9,25,r1=-27.6,r2=-17.6,r3=-12.6,r4=-2.6,rk2=50,rk3=50,&end
 &rst  iat=8,9,25,23,r1=17.3,r2=27.3,r3=32.3,r4=42.3,&end
 &rst  iat=9,25,23,6,r1=-44.3,r2=-34.3,r3=-29.3,r4=-19.3,&end
 &rst  iat=25,23,6,8,r1=12.0,r2=22.0,r3=27.0,r4=37.0,&end
 &rst  iat=23,6,8,9,r1=-18.9,r2=-8.9,r3=-3.9,r4=6.1,&end
#
 &rst  iat=195,197,198,214,r1=-27.6,r2=-17.6,r3=-12.6,r4=-2.6,&end
 &rst  iat=197,198,214,212,r1=17.3,r2=27.3,r3=32.3,r4=42.3,&end
 &rst  iat=198,214,212,195,r1=-44.3,r2=-34.3,r3=-29.3,r4=-19.3,&end
 &rst  iat=214,212,195,197,r1=12.0,r2=22.0,r3=27.0,r4=37.0,&end
 &rst  iat=212,195,197,198,r1=-18.9,r2=-8.9,r3=-3.9,r4=6.1,&end

# sugar torsion G2,G8
 &rst  iat=36,38,39,58,r1=-37.7,r2=-27.7,r3=-22.7,r4=-12.7,&end
 &rst  iat=38,39,58,56,r1=25.1,r2=35.1,r3=40.1,r4=50.1,&end
 &rst  iat=39,58,56,36,r1=-46.9,r2=-36.9,r3=-31.9,r4=-21.9,&end
 &rst  iat=58,56,36,38,r1=9.0,r2=19.0,r3=24.0,r4=34.0,&end
 &rst  iat=56,36,38,39,r1=-10.4,r2=-0.4,r3=4.6,r4=14.6,&end
#
 &rst  iat=225,227,228,247,r1=-37.7,r2=-27.7,r3=-22.7,r4=-12.7,&end
 &rst  iat=227,228,247,245,r1=25.1,r2=35.1,r3=40.1,r4=50.1,&end
 &rst  iat=228,247,245,225,r1=-46.9,r2=-36.9,r3=-31.9,r4=-21.9,&end
 &rst  iat=247,245,225,227,r1=9.0,r2=19.0,r3=24.0,r4=34.0,&end
 &rst  iat=245,225,227,228,r1=-10.4,r2=-0.4,r3=4.6,r4=14.6,&end

# sugar torsion A3,A9
 &rst  iat=69,71,72,90,r1=-32.3,r2=-22.3,r3=-17.3,r4=-7.3,&end
 &rst  iat=71,72,90,88,r1=21.5,r2=31.5,r3=36.5,r4=46.5,&end
 &rst  iat=72,90,88,69,r1=-46.4,r2=-36.4,r3=-31.4,r4=-21.4,&end
 &rst  iat=90,88,69,71,r1=11.7,r2=21.7,r3=26.7,r4=36.7,&end
 &rst  iat=88,69,71,72,r1=-15.4,r2=-5.4,r3=-0.4,r4=9.6,&end
#
 &rst  iat=258,260,261,279,r1=-32.3,r2=-22.3,r3=-17.3,r4=-7.3,&end
 &rst  iat=260,261,279,277,r1=21.5,r2=31.5,r3=36.5,r4=46.5,&end
 &rst  iat=261,279,277,258,r1=-46.4,r2=-36.4,r3=-31.4,r4=-21.4,&end
 &rst  iat=279,277,258,260,r1=11.7,r2=21.7,r3=26.7,r4=36.7,&end
 &rst  iat=277,258,260,261,r1=-15.4,r2=-5.4,r3=-0.4,r4=9.6,&end

# sugar torsion T4,T10
 &rst  iat=101,103,104,122,r1=-33.7,r2=-23.7,r3=-18.7,r4=-8.7,&end
 &rst  iat=103,104,122,120,r1=21.5,r2=31.5,r3=36.5,r4=46.5,&end
 &rst  iat=104,122,120,101,r1=-45.3,r2=-35.3,r3=-30.3,r4=-20.3,&end
 &rst  iat=122,120,101,103,r1=9.5,r2=19.5,r3=24.5,r4=34.5,&end
 &rst  iat=120,101,103,104,r1=-13.2,r2=-3.2,r3=1.8,r4=11.8,&end
#
 &rst  iat=290,292,293,311,r1=-33.7,r2=-23.7,r3=-18.7,r4=-8.7,&end
 &rst  iat=292,293,311,309,r1=21.5,r2=31.5,r3=36.5,r4=46.5,&end
 &rst  iat=293,311,309,290,r1=-45.3,r2=-35.3,r3=-30.3,r4=-20.3,&end
 &rst  iat=311,309,290,292,r1=9.5,r2=19.5,r3=24.5,r4=34.5,&end
 &rst  iat=309,290,292,293,r1=-13.2,r2=-3.2,r3=1.8,r4=11.8,&end

# sugar torsion C5,C11
 &rst  iat=133,135,136,152,r1=-26.9,r2=-16.9,r3=-11.9,r4=-1.9,&end
 &rst  iat=135,136,152,150,r1=16.8,r2=26.8,r3=31.8,r4=41.8,&end
 &rst  iat=136,152,150,133,r1=-45.1,r2=-35.1,r3=-30.1,r4=-20.1,&end
 &rst  iat=152,150,133,135,r1=14.1,r2=24.1,r3=29.1,r4=39.1,&end
 &rst  iat=150,133,135,136,r1=-21.1,r2=-11.1,r3=-6.1,r4=3.9,&end
#
 &rst  iat=322,324,325,341,r1=-26.9,r2=-16.9,r3=-11.9,r4=-1.9,&end
 &rst  iat=324,325,341,339,r1=16.8,r2=26.8,r3=31.8,r4=41.8,&end
 &rst  iat=325,341,339,322,r1=-45.1,r2=-35.1,r3=-30.1,r4=-20.1,&end
 &rst  iat=341,339,322,324,r1=14.1,r2=24.1,r3=29.1,r4=39.1,&end
 &rst  iat=339,322,324,325,r1=-21.1,r2=-11.1,r3=-6.1,r4=3.9,&end

# sugar torsion G6,G12
 &rst  iat=163,165,166,185,r1=-25.7,r2=-15.7,r3=-10.7,r4=-0.7,&end
 &rst  iat=165,166,185,183,r1=16.7,r2=26.7,r3=31.7,r4=41.7,&end
 &rst  iat=166,185,183,163,r1=-45.1,r2=-35.1,r3=-30.1,r4=-20.1,&end
 &rst  iat=185,183,163,165,r1=14.1,r2=24.1,r3=29.1,r4=39.1,&end
 &rst  iat=183,163,165,166,r1=-21.1,r2=-11.1,r3=-6.1,r4=3.9,&end
#
 &rst  iat=352,354,355,374,r1=-25.7,r2=-15.7,r3=-10.7,r4=-0.7,&end
 &rst  iat=354,355,374,372,r1=16.7,r2=26.7,r3=31.7,r4=41.7,&end
 &rst  iat=355,374,372,352,r1=-45.1,r2=-35.1,r3=-30.1,r4=-20.1,&end
 &rst  iat=374,372,352,354,r1=14.1,r2=24.1,r3=29.1,r4=39.1,&end
 &rst  iat=372,352,354,355,r1=-21.1,r2=-11.1,r3=-6.1,r4=3.9,&end


# backbone torsion; belta and epsilon (can be determined from HSQC expt.)
# the following torsion angles are in the order of:
# C4'-C5'-O5'-P (beta); C4'-C3'-O3'-P(n+1) (epsilon); H3'-C3'-O3'-P(n+1)
# +/- 2.5 Hz => +/- 2.5 deg. extending 10 deg. at each side.
#
# from C1 and C7   =================================================
 &rst  iat=6,23,28,29,r1=-164.7,r2=-154.7,r3=-149.7,r4=-139.7,
       rk2=50,rk3=50,&end
 &rst  iat=195,212,217,218,r1=-164.7,r2=-154.7,r3=-149.7,r4=-139.7,&end
 &rst  iat=24,23,28,29,r1=-43.0,r2=-33.0,r3=-28.0,r4=-18.0,&end
 &rst  iat=213,212,217,218,r1=-43.0,r2=-33.0,r3=-28.0,r4=-18.0,&end
# from G2 and G8   =================================================
 &rst  iat=29,32,33,36,r1=145.7,r2=155.7,r3=160.7,r4=170.7,
       rk2=50,rk3=50,&end
 &rst  iat=36,56,61,62,r1=-170.7,r2=-160.7,r3=-155.7,r4=-145.7,
       rk2=50,rk3=50,&end
 &rst  iat=57,56,61,62,r1=-50.7,r2=-40.7,r3=-35.7,r4=-25.7,&end
 &rst  iat=218,221,222,225,r1=145.7,r2=155.7,r3=160.7,r4=170.7,
       rk2=50,rk3=50,&end
 &rst  iat=225,245,250,251,r1=-170.7,r2=-160.7,r3=-155.7,r4=-145.7,
       rk2=50,rk3=50,&end
 &rst  iat=246,245,250,251,r1=-50.7,r2=-40.7,r3=-35.7,r4=-25.7,&end
# from A3 and A9   =================================================
 &rst  iat=62,65,66,69,r1=155.1,r2=165.1,r3=170.1,r4=180.1,
       rk2=50,rk3=50,&end
 &rst  iat=69,88,93,94,r1=-180.1,r2=-170.1,r3=-165.1,r4=-155.1,
       rk2=50,rk3=50,&end
 &rst  iat=89,88,93,94,r1=-60.8,r2=-50.8,r3=-45.8,r4=-35.8,&end
 &rst  iat=251,254,255,258,r1=155.1,r2=165.1,r3=170.1,r4=180.1,
       rk2=50,rk3=50,&end
 &rst  iat=258,277,282,283,r1=-180.1,r2=-170.1,r3=-165.1,r4=-155.1,
       rk2=50,rk3=50,&end
 &rst  iat=278,277,282,283,r1=-60.8,r2=-50.8,r3=-45.8,r4=-35.8,&end
# from T4 and T10   =================================================
 &rst  iat=94,97,98,101,r1=147.6,r2=157.6,r3=162.6,r4=172.6,
       rk2=50,rk3=50,&end
 &rst  iat=101,120,125,126,r1=-172.6,r2=-162.6,r3=-157.6,r4=-147.6,
       rk2=50,rk3=50,&end
 &rst  iat=121,120,125,126,r1=-50.0,r2=-40.0,r3=-35.0,r4=-25.0,&end
 &rst  iat=283,286,287,290,r1=147.6,r2=157.6,r3=162.6,r4=172.6,
       rk2=50,rk3=50,&end
 &rst  iat=290,309,314,315,r1=-172.6,r2=-162.6,r3=-157.6,r4=-147.6,
       rk2=50,rk3=50,&end
 &rst  iat=310,309,314,315,r1=-50.0,r2=-40.0,r3=-35.0,r4=-25.0,&end
# from C5 and C11   =================================================
 &rst  iat=126,129,130,133,r1=149.8,r2=159.8,r3=164.8,r4=174.8,
       rk2=50,rk3=50,&end
 &rst  iat=133,150,155,156,r1=-174.8,r2=-164.8,r3=-159.8,r4=-149.8,
       rk2=50,rk3=50,&end
 &rst  iat=151,150,155,156,r1=-54.8,r2=-44.8,r3=-39.8,r4=-29.8,&end
 &rst  iat=315,318,319,322,r1=149.8,r2=159.8,r3=164.8,r4=174.8,
       rk2=50,rk3=50,&end
 &rst  iat=322,339,344,345,r1=-174.8,r2=-164.8,r3=-159.8,r4=-149.8,
       rk2=50,rk3=50,&end
 &rst  iat=340,339,344,345,r1=-54.8,r2=-44.8,r3=-39.8,r4=-29.8,&end
# from G6 and G12  ==================================================
 &rst  iat=156,159,160,163,r1=138.1,r2=148.1,r3=153.1,r4=163.1,
       rk2=50,rk3=50,&end
 &rst  iat=345,348,349,352,r1=138.1,r2=148.1,r3=153.1,r4=163.1,
       rk2=50,rk3=50,&end


  Entry H atom name         Submitted Coord H atom name
    1   1H5*    C   1           H5'1       C   1   0.945  -9.468  -9.052
    2   2H5*    C   1           H5'2       C   1   1.145 -10.472  -7.604
    3    H4*    C   1           H4'        C   1   3.162  -9.136  -7.901
    4    H3*    C   1           H3'        C   1   1.760  -9.091  -5.594
    5   1H2*    C   1           H2'1       C   1   2.912  -6.482  -5.176
    6   2H2*    C   1           H2'2       C   1   1.180  -6.763  -5.619
    7    H1*    C   1           H1'        C   1   3.689  -6.292  -7.289
    8   1H4     C   1           H41        C   1  -1.576  -2.092  -8.181
    9   2H4     C   1           H42        C   1  -0.159  -1.070  -8.079
   10    H5     C   1           H5         C   1  -1.484  -4.537  -7.922
   11    H6     C   1           H6         C   1   0.047  -6.437  -7.586
   12    H5T    C   1           H5'        C   1  -0.890  -9.446  -7.685
   13   1H5*    G   2           H5'1       G   2   6.420  -7.774  -4.828
   14   2H5*    G   2           H5'2       G   2   6.991  -8.533  -3.329
   15    H4*    G   2           H4'        G   2   7.463  -5.982  -3.666
   16    H3*    G   2           H3'        G   2   6.868  -7.247  -1.093
   17   1H2*    G   2           H2'1       G   2   5.084  -5.188  -0.473
   18   2H2*    G   2           H2'2       G   2   4.508  -6.474  -1.575
   19    H1*    G   2           H1'        G   2   5.622  -3.942  -2.384
   20    H8     G   2           H8         G   2   2.672  -6.299  -2.803
   21    H1     G   2           H1         G   2   1.491  -0.242  -4.593
   22   1H2     G   2           H21        G   2   4.800   0.249  -3.470
   23   2H2     G   2           H22        G   2   3.369   1.021  -4.108
   24   1H5*    A   3           H5'1       A   3   8.928  -2.942  -1.582
   25   2H5*    A   3           H5'2       A   3  10.034  -2.710  -0.213
   26    H4*    A   3           H4'        A   3   9.125  -0.516  -0.953
   27    H3*    A   3           H3'        A   3   8.818  -1.327   1.734
   28   1H2*    A   3           H2'1       A   3   6.782   0.183   1.892
   29   2H2*    A   3           H2'2       A   3   6.626  -1.485   1.672
   30    H1*    A   3           H1'        A   3   6.348   0.674  -0.181
   31    H8     A   3           H8         A   3   5.731  -2.867   0.499
   32   1H6     A   3           H61        A   3   1.094  -3.247  -0.901
   33   2H6     A   3           H62        A   3  -0.121  -2.125  -1.481
   34    H2     A   3           H2         A   3   1.966   1.920  -1.269
   35   1H5*    T   4           H5'1       T   4   7.728   2.838   0.738
   36   2H5*    T   4           H5'2       T   4   8.169   4.076   1.933
   37    H4*    T   4           H4'        T   4   5.775   4.291   1.533
   38    H3*    T   4           H3'        T   4   6.455   3.709   4.034
   39   1H2*    T   4           H2'1       T   4   3.772   3.527   3.966
   40   2H2*    T   4           H2'2       T   4   4.885   2.273   4.272
   41    H1*    T   4           H1'        T   4   3.417   3.481   1.785
   42    H3     T   4           H3         T   4   0.373   0.064   1.864
   43   1H5M    T   4           H          T   4   3.628  -2.265   4.542
   44   2H5M    T   4           H          T   4   4.119  -2.849   2.945
   45   3H5M    T   4           H          T   4   5.162  -1.712   3.829
   46    H6     T   4           H6         T   4   4.986   0.621   3.076
   47   1H5*    C   5           H5'1       C   5   3.052   6.896   2.954
   48   2H5*    C   5           H5'2       C   5   2.985   8.201   4.156
   49    H4*    C   5           H4'        C   5   0.656   7.493   3.624
   50    H3*    C   5           H3'        C   5   1.430   7.569   6.092
   51   1H2*    C   5           H2'1       C   5  -0.879   6.045   6.177
   52   2H2*    C   5           H2'2       C   5   0.750   5.552   6.629
   53    H1*    C   5           H1'        C   5  -1.126   5.379   4.179
   54   1H4     C   5           H41        C   5   2.236  -0.220   5.970
   55   2H4     C   5           H42        C   5   0.667  -0.797   5.451
   56    H5     C   5           H5         C   5   2.837   2.154   6.029
   57    H6     C   5           H6         C   5   1.917   4.462   5.444
   58   1H5*    G   6           H5'1       G   6  -2.826   8.166   4.723
   59   2H5*    G   6           H5'2       G   6  -3.913   9.191   5.656
   60    H4*    G   6           H4'        G   6  -4.936   7.172   4.796
   61    H3*    G   6           H3'        G   6  -5.109   7.896   7.464
   62   1H2*    G   6           H2'1       G   6  -6.096   5.394   7.768
   63   2H2*    G   6           H2'2       G   6  -4.532   5.866   8.459
   64    H1*    G   6           H1'        G   6  -5.293   4.328   5.980
   65    H8     G   6           H8         G   6  -2.340   5.759   7.866
   66    H1     G   6           H1         G   6  -2.331  -0.696   7.591
   67   1H2     G   6           H21        G   6  -5.535  -0.137   6.245
   68   2H2     G   6           H22        G   6  -4.419  -1.341   6.850
   69   1H5*    C   7           H5'1       C   7  -2.545  -9.938   7.606
   70   2H5*    C   7           H5'2       C   7  -1.451  -8.543   7.706
   71    H4*    C   7           H4'        C   7  -4.501  -8.412   8.042
   72    H3*    C   7           H3'        C   7  -3.130  -8.598   5.724
   73   1H2*    C   7           H2'1       C   7  -3.875  -5.852   5.258
   74   2H2*    C   7           H2'2       C   7  -2.205  -6.382   5.714
   75    H1*    C   7           H1'        C   7  -4.617  -5.519   7.370
   76   1H4     C   7           H41        C   7   1.246  -2.170   8.211
   77   2H4     C   7           H42        C   7   0.008  -0.940   8.079
   78    H5     C   7           H5         C   7   0.769  -4.574   7.999
   79    H6     C   7           H6         C   7  -1.040  -6.217   7.687
   80    H5T    C   7           H5'        C   7  -3.164  -9.499   9.762
   81   1H5*    G   8           H5'1       G   8  -7.531  -6.588   4.935
   82   2H5*    G   8           H5'2       G   8  -8.215  -7.275   3.449
   83    H4*    G   8           H4'        G   8  -8.281  -4.676   3.742
   84    H3*    G   8           H3'        G   8  -7.898  -6.063   1.191
   85   1H2*    G   8           H2'1       G   8  -5.816  -4.320   0.536
   86   2H2*    G   8           H2'2       G   8  -5.445  -5.661   1.660
   87    H1*    G   8           H1'        G   8  -6.147  -2.972   2.424
   88    H8     G   8           H8         G   8  -3.600  -5.752   2.881
   89    H1     G   8           H1         G   8  -1.487   0.073   4.578
   90   1H2     G   8           H21        G   8  -4.678   1.057   3.441
   91   2H2     G   8           H22        G   8  -3.144   1.606   4.068
   92   1H5*    A   9           H5'1       A   9  -9.261  -1.481   1.603
   93   2H5*    A   9           H5'2       A   9 -10.318  -1.104   0.228
   94    H4*    A   9           H4'        A   9  -9.077   0.934   0.931
   95    H3*    A   9           H3'        A   9  -8.904   0.039  -1.742
   96   1H2*    A   9           H2'1       A   9  -6.657   1.209  -1.923
   97   2H2*    A   9           H2'2       A   9  -6.764  -0.459  -1.674
   98    H1*    A   9           H1'        A   9  -6.149   1.661   0.142
   99    H8     A   9           H8         A   9  -6.094  -1.943  -0.477
  100   1H6     A   9           H61        A   9  -1.571  -3.020   0.933
  101   2H6     A   9           H62        A   9  -0.195  -2.092   1.498
  102    H2     A   9           H2         A   9  -1.625   2.225   1.216
  103   1H5*    T  10           H5'1       T  10  -7.174   3.999  -0.816
  104   2H5*    T  10           H5'2       T  10  -7.418   5.270  -2.033
  105    H4*    T  10           H4'        T  10  -5.019   5.114  -1.634
  106    H3*    T  10           H3'        T  10  -5.785   4.603  -4.125
  107   1H2*    T  10           H2'1       T  10  -3.163   4.003  -4.049
  108   2H2*    T  10           H2'2       T  10  -4.459   2.934  -4.336
  109    H1*    T  10           H1'        T  10  -2.818   3.940  -1.868
  110    H3     T  10           H3         T  10  -0.347   0.087  -1.883
  111   1H5M    T  10           H          T  10  -3.929  -1.749  -4.526
  112   2H5M    T  10           H          T  10  -4.503  -2.221  -2.920
  113   3H5M    T  10           H          T  10  -5.357  -0.950  -3.825
  114    H6     T  10           H6         T  10  -4.817   1.339  -3.112
  115   1H5*    C  11           H5'1       C  11  -1.921   7.234  -3.096
  116   2H5*    C  11           H5'2       C  11  -1.652   8.491  -4.321
  117    H4*    C  11           H4'        C  11   0.537   7.435  -3.773
  118    H3*    C  11           H3'        C  11  -0.218   7.588  -6.243
  119   1H2*    C  11           H2'1       C  11   1.822   5.719  -6.299
  120   2H2*    C  11           H2'2       C  11   0.135   5.480  -6.744
  121    H1*    C  11           H1'        C  11   1.964   5.058  -4.289
  122   1H4     C  11           H41        C  11  -2.237   0.025  -5.984
  123   2H4     C  11           H42        C  11  -0.777  -0.782  -5.454
  124    H5     C  11           H5         C  11  -2.458   2.463  -6.087
  125    H6     C  11           H6         C  11  -1.186   4.608  -5.541
  126   1H5*    G  12           H5'1       G  12   4.081   7.531  -4.880
  127   2H5*    G  12           H5'2       G  12   5.315   8.356  -5.830
  128    H4*    G  12           H4'        G  12   6.008   6.217  -4.933
  129    H3*    G  12           H3'        G  12   6.290   6.857  -7.613
  130   1H2*    G  12           H2'1       G  12   6.869   4.226  -7.872
  131   2H2*    G  12           H2'2       G  12   5.396   4.926  -8.573
  132    H1*    G  12           H1'        G  12   5.910   3.331  -6.067
  133    H8     G  12           H8         G  12   3.217   5.177  -7.980
  134    H1     G  12           H1         G  12   2.190  -1.190  -7.596
  135   1H2     G  12           H21        G  12   5.444  -1.121  -6.255
  136   2H2     G  12           H22        G  12   4.151  -2.143  -6.843
   
  No H/Q in entry =         136