*HEADER   DEOXYRIBONUCLEIC ACID                   26-JUN-96   1UQA    
*TITLE    SELF-COMPLEMENTARY DNA 5'-D(CATATG)2, NMR, MINIMIZED AVERAGE
*TITLE   2 STRUCTURE                                                  
*COMPND   MOL_ID: 1;                                                  
*COMPND  2 MOLECULE: DNA (5'-D(CATATG)-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, 4.4 MM DOUBLE STRANDED CONCENTRATION              
*SOURCE   MOL_ID: 1;                                                  
*SOURCE  2 SYNTHETIC: YES                                             
*KEYWDS   DEOXYRIBONUCLEIC ACID, DNA                                  
*EXPDTA   NMR, MINIMIZED AVERAGE STRUCTURE                            
*AUTHOR   S.L.LAM,S.C.F.AU-YEUNG                                      
*REVDAT  1   27-JAN-97 1UQA    0                                      


RESTRAINT FILE:

# sequence: d(CATATG)2
# distance constraint number   1
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.013, r2 = 2.913, r3 = 3.044, r4 = 5.044,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number   2
# distance constraint number   3
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.094, r2 = 3.694, r3 = 3.889, r4 = 5.889,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number   4
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.002, r2 = 2.502, r3 = 2.602, r4 = 4.602,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number   5
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.095, r2 = 2.495, r3 = 2.608, r4 = 4.608,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number   6
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.085, r2 = 3.385, r3 = 3.662, r4 = 5.662,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number   7
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.017, r2 = 3.017, r3 = 3.133, r4 = 5.133,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number   8
 &rst  iat =  4,  2, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 0.048, r2 = 4.048, r3 = 4.289, r4 = 6.289,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number   9
 &rst  iat =  4,  2, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.050, r2 = 3.650, r3 = 3.850, r4 = 5.850,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  10
 &rst  iat =  4,  2, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.043, r2 = 3.243, r3 = 3.342, r4 = 5.342,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  11
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.075, r2 = 3.775, r3 = 3.875, r4 = 5.875,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  12
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 0.098, r2 = 4.098, r3 = 4.555, r4 = 6.555,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  13
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.076, r2 = 2.576, r3 = 2.684, r4 = 4.684,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  14
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.068, r2 = 2.268, r3 = 2.386, r4 = 4.386,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  15
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.065, r2 = 2.065, r3 = 2.265, r4 = 4.265,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  16
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.035, r2 = 2.335, r3 = 2.435, r4 = 4.435,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  17
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 0.044, r2 = 3.444, r3 = 3.759, r4 = 5.759,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  18
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.042, r2 = 2.642, r3 = 2.742, r4 = 4.742,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  19
# distance constraint number  20
 &rst  iat =  6,  4, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.048, r2 = 3.348, r3 = 3.668, r4 = 5.668,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  21
 &rst  iat =  6,  4, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 0.055, r2 = 2.855, r3 = 2.995, r4 = 4.995,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  22
 &rst  iat =  6,  4, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.046, r2 = 2.546, r3 = 2.654, r4 = 4.654,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  23
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.089, r2 = 3.389, r3 = 3.704, r4 = 5.704,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  24
# distance constraint number  25
# distance constraint number  26
# distance constraint number  27
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.065, r2 = 2.665, r3 = 2.865, r4 = 4.865,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  28
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.066, r2 = 3.366, r3 = 3.534, r4 = 5.534,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  29
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.088, r2 = 2.088, r3 = 2.188, r4 = 4.188,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  30
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.090, r2 = 2.290, r3 = 2.390, r4 = 4.390,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  31
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.013, r2 = 3.513, r3 = 3.730, r4 = 5.730,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  32
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.068, r2 = 2.868, r3 = 2.969, r4 = 4.969,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  33
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.095, r2 = 2.895, r3 = 3.095, r4 = 5.095,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  34
 &rst  iat =  8,  6, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.011, r2 = 3.611, r3 = 3.836, r4 = 5.836,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  35
 &rst  iat =  8,  6, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 0.081, r2 = 3.981, r3 = 4.139, r4 = 6.139,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number  36
 &rst  iat =  8,  6, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.099, r2 = 3.499, r3 = 3.976, r4 = 5.976,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  37
 &rst  iat =  8,  6, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.015, r2 = 2.615, r3 = 3.491, r4 = 5.491,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  38
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.003, r2 = 3.503, r3 = 3.920, r4 = 5.920,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  39
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 0.023, r2 = 3.523, r3 = 4.843, r4 = 6.843,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  40
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.080, r2 = 2.580, r3 = 2.745, r4 = 4.745,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  41
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.036, r2 = 2.236, r3 = 2.344, r4 = 4.344,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  42
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.060, r2 = 2.260, r3 = 2.360, r4 = 4.360,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  43
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.057, r2 = 2.257, r3 = 2.357, r4 = 4.357,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  44
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 0.036, r2 = 3.536, r3 = 3.774, r4 = 5.774,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  45
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.096, r2 = 2.496, r3 = 2.841, r4 = 4.841,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  46
# distance constraint number  47
# distance constraint number  48
 &rst  iat = 10,  8, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.057, r2 = 3.757, r3 = 3.949, r4 = 5.949,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  49
 &rst  iat = 10,  8, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 0.050, r2 = 2.850, r3 = 2.977, r4 = 4.977,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  50
 &rst  iat = 10,  8, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.020, r2 = 2.520, r3 = 2.620, r4 = 4.620,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  51
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 0.018, r2 = 3.518, r3 = 3.692, r4 = 5.692,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  52
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.078, r2 = 3.678, r3 = 3.948, r4 = 5.948,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  53
 &rst  iat = 141 , 107,
       r1 = 0.009, r2 = 3.709, r3 = 4.321, r4 = 6.321,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  54
 &rst  iat = 141 , 122,
       r1 = 0.023, r2 = 3.623, r3 = 4.250, r4 = 6.250,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  55
 &rst  iat = 141 , 123,
       r1 = 0.040, r2 = 3.940, r3 = 4.627, r4 = 6.627,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  56
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.095, r2 = 2.195, r3 = 2.395, r4 = 4.395,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  57
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.077, r2 = 3.277, r3 = 3.493, r4 = 5.493,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  58
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.016, r2 = 2.916, r3 = 3.067, r4 = 5.067,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  59
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.033, r2 = 2.033, r3 = 2.133, r4 = 4.133,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  60
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.092, r2 = 2.192, r3 = 2.292, r4 = 4.292,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  61
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.085, r2 = 2.285, r3 = 2.385, r4 = 4.385,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  62
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.073, r2 = 3.073, r3 = 7.317, r4 = 9.317,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  63
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.045, r2 = 2.645, r3 = 2.775, r4 = 4.775,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  64
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.032, r2 = 2.932, r3 = 3.032, r4 = 5.032,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  65
 &rst  iat = 12, 10, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.080, r2 = 3.780, r3 = 4.180, r4 = 6.180,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number  66
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.073, r2 = 3.473, r3 = 4.252, r4 = 6.252,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  67
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 0.021, r2 = 4.021, r3 = 4.356, r4 = 6.356,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number  68
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.034, r2 = 3.234, r3 = 3.480, r4 = 5.480,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  69
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.099, r2 = 2.699, r3 = 2.831, r4 = 4.831,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  70
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.098, r2 = 2.398, r3 = 2.505, r4 = 4.505,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  71
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.075, r2 = 2.875, r3 = 3.075, r4 = 5.075,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  72
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.082, r2 = 2.182, r3 = 2.282, r4 = 4.282,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  73
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.020, r2 = 2.620, r3 = 2.750, r4 = 4.750,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  74
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.013, r2 = 2.913, r3 = 3.044, r4 = 5.044,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  75
# distance constraint number  76
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.094, r2 = 3.694, r3 = 3.889, r4 = 5.889,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number  77
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.002, r2 = 2.502, r3 = 2.602, r4 = 4.602,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  78
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.095, r2 = 2.495, r3 = 2.608, r4 = 4.608,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  79
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.085, r2 = 3.385, r3 = 3.662, r4 = 5.662,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  80
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.017, r2 = 3.017, r3 = 3.133, r4 = 5.133,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  81
 &rst  iat = 17, 15, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 0.048, r2 = 4.048, r3 = 4.289, r4 = 6.289,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number  82
 &rst  iat = 17, 15, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.050, r2 = 3.650, r3 = 3.850, r4 = 5.850,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  83
 &rst  iat = 17, 15, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.043, r2 = 3.243, r3 = 3.342, r4 = 5.342,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  84
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.075, r2 = 3.775, r3 = 3.875, r4 = 5.875,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  85
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 0.098, r2 = 4.098, r3 = 4.555, r4 = 6.555,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  86
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.076, r2 = 2.576, r3 = 2.684, r4 = 4.684,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  87
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.068, r2 = 2.268, r3 = 2.386, r4 = 4.386,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  88
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.065, r2 = 2.065, r3 = 2.265, r4 = 4.265,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  89
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.035, r2 = 2.335, r3 = 2.435, r4 = 4.435,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  90
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 0.044, r2 = 3.444, r3 = 3.759, r4 = 5.759,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  91
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.042, r2 = 2.642, r3 = 2.742, r4 = 4.742,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  92
# distance constraint number  93
 &rst  iat = 19, 17, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.048, r2 = 3.348, r3 = 3.668, r4 = 5.668,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  94
 &rst  iat = 19, 17, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 0.055, r2 = 2.855, r3 = 2.995, r4 = 4.995,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  95
 &rst  iat = 19, 17, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.046, r2 = 2.546, r3 = 2.654, r4 = 4.654,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  96
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.089, r2 = 3.389, r3 = 3.704, r4 = 5.704,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  97
# distance constraint number  98
# distance constraint number  99
# distance constraint number 100
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.065, r2 = 2.665, r3 = 2.865, r4 = 4.865,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 101
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.066, r2 = 3.366, r3 = 3.534, r4 = 5.534,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 102
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.088, r2 = 2.088, r3 = 2.188, r4 = 4.188,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 103
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.090, r2 = 2.290, r3 = 2.390, r4 = 4.390,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 104
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.013, r2 = 3.513, r3 = 3.730, r4 = 5.730,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 105
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.068, r2 = 2.868, r3 = 2.969, r4 = 4.969,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 106
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.095, r2 = 2.895, r3 = 3.095, r4 = 5.095,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 107
 &rst  iat = 21, 19, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.011, r2 = 3.611, r3 = 3.836, r4 = 5.836,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 108
 &rst  iat = 21, 19, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 0.081, r2 = 3.981, r3 = 4.139, r4 = 6.139,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 109
 &rst  iat = 21, 19, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.099, r2 = 3.499, r3 = 3.976, r4 = 5.976,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 110
 &rst  iat = 21, 19, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.017, r2 = 2.617, r3 = 3.486, r4 = 5.486,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 111
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.003, r2 = 3.503, r3 = 3.920, r4 = 5.920,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 112
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 0.023, r2 = 3.523, r3 = 4.843, r4 = 6.843,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 113
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.080, r2 = 2.580, r3 = 2.745, r4 = 4.745,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 114
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.036, r2 = 2.236, r3 = 2.344, r4 = 4.344,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 115
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.060, r2 = 2.260, r3 = 2.360, r4 = 4.360,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 116
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.057, r2 = 2.257, r3 = 2.357, r4 = 4.357,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 117
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 0.032, r2 = 3.532, r3 = 3.775, r4 = 5.775,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 118
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.096, r2 = 2.496, r3 = 2.841, r4 = 4.841,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 119
# distance constraint number 120
# distance constraint number 121
 &rst  iat = 23, 21, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.057, r2 = 3.757, r3 = 3.949, r4 = 5.949,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 122
 &rst  iat = 23, 21, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 0.050, r2 = 2.850, r3 = 2.977, r4 = 4.977,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 123
 &rst  iat = 23, 21, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.022, r2 = 2.522, r3 = 2.622, r4 = 4.622,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 124
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 0.018, r2 = 3.518, r3 = 3.692, r4 = 5.692,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 125
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.078, r2 = 3.678, r3 = 3.948, r4 = 5.948,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 126
 &rst  iat = 331 , 297,
       r1 = 0.009, r2 = 3.709, r3 = 4.321, r4 = 6.321,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 127
 &rst  iat = 331 , 312,
       r1 = 0.024, r2 = 3.624, r3 = 4.253, r4 = 6.253,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 128
 &rst  iat = 331 , 313,
       r1 = 0.040, r2 = 3.940, r3 = 4.627, r4 = 6.627,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 129
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.095, r2 = 2.195, r3 = 2.395, r4 = 4.395,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 130
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.077, r2 = 3.277, r3 = 3.493, r4 = 5.493,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 131
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.016, r2 = 2.916, r3 = 3.067, r4 = 5.067,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 132
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.033, r2 = 2.033, r3 = 2.133, r4 = 4.133,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 133
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.092, r2 = 2.192, r3 = 2.292, r4 = 4.292,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 134
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.083, r2 = 2.283, r3 = 2.383, r4 = 4.383,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 135
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.095, r2 = 3.095, r3 = 7.321, r4 = 9.321,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 136
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.045, r2 = 2.645, r3 = 2.775, r4 = 4.775,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 137
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.032, r2 = 2.932, r3 = 3.032, r4 = 5.032,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 138
 &rst  iat = 25, 23, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.080, r2 = 3.780, r3 = 4.180, r4 = 6.180,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 139
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.073, r2 = 3.473, r3 = 4.252, r4 = 6.252,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 140
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 0.021, r2 = 4.021, r3 = 4.356, r4 = 6.356,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 141
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.034, r2 = 3.234, r3 = 3.480, r4 = 5.480,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 142
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.099, r2 = 2.699, r3 = 2.831, r4 = 4.831,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 143
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.098, r2 = 2.398, r3 = 2.505, r4 = 4.505,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 144
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.075, r2 = 2.875, r3 = 3.075, r4 = 5.075,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 145
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.082, r2 = 2.182, r3 = 2.282, r4 = 4.282,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 146
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.020, r2 = 2.620, r3 = 2.750, r4 = 4.750,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 147
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 0.069, r2 = 4.069, r3 = 4.341, r4 = 6.341,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 148
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.063, r2 = 3.063, r3 = 3.497, r4 = 5.497,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 149
 &rst  iat =  4,  2, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.083, r2 = 4.383, r3 = 4.530, r4 = 6.530,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 150
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.077, r2 = 3.577, r3 = 3.733, r4 = 5.733,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 151
 &rst  iat =  6,  4, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
       r1 = 0.058, r2 = 3.858, r3 = 4.177, r4 = 6.177,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 152
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 0.013, r2 = 3.813, r3 = 3.947, r4 = 5.947,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 153
# distance constraint number 154
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.023, r2 = 3.423, r3 = 3.887, r4 = 5.887,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 155
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.014, r2 = 3.114, r3 = 3.266, r4 = 5.266,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 156
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.008, r2 = 3.708, r3 = 3.937, r4 = 5.937,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 157
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.075, r2 = 2.275, r3 = 2.375, r4 = 4.375,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 158
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.080, r2 = 3.480, r3 = 3.710, r4 = 5.710,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 159
 &rst  iat = 10,  8, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
       r1 = 0.073, r2 = 4.073, r3 = 4.173, r4 = 6.173,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 160
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.079, r2 = 3.579, r3 = 3.711, r4 = 5.711,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 161
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.024, r2 = 3.324, r3 = 3.866, r4 = 5.866,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 162
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.020, r2 = 2.820, r3 = 3.020, r4 = 5.020,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 163
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.070, r2 = 3.670, r3 = 3.770, r4 = 5.770,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 164
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 0.069, r2 = 4.069, r3 = 4.341, r4 = 6.341,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 165
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.063, r2 = 3.063, r3 = 3.497, r4 = 5.497,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 166
 &rst  iat = 17, 15, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.083, r2 = 4.383, r3 = 4.530, r4 = 6.530,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 167
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.077, r2 = 3.577, r3 = 3.733, r4 = 5.733,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 168
 &rst  iat = 19, 17, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
       r1 = 0.058, r2 = 3.858, r3 = 4.177, r4 = 6.177,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 169
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 0.013, r2 = 3.813, r3 = 3.947, r4 = 5.947,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 170
# distance constraint number 171
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.023, r2 = 3.423, r3 = 3.887, r4 = 5.887,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 172
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.014, r2 = 3.114, r3 = 3.266, r4 = 5.266,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 173
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.008, r2 = 3.708, r3 = 3.937, r4 = 5.937,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 174
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.075, r2 = 2.275, r3 = 2.375, r4 = 4.375,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 175
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.080, r2 = 3.480, r3 = 3.710, r4 = 5.710,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 176
 &rst  iat = 23, 21, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
       r1 = 0.073, r2 = 4.073, r3 = 4.173, r4 = 6.173,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 177
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.079, r2 = 3.579, r3 = 3.711, r4 = 5.711,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 178
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.024, r2 = 3.324, r3 = 3.866, r4 = 5.866,
       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 = 0.020, r2 = 2.820, r3 = 3.020, r4 = 5.020,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 180
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.070, r2 = 3.670, r3 = 3.770, r4 = 5.770,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 181
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.055, r2 = 3.955, r3 = 4.155, r4 = 6.155,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 182
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.030, r2 = 2.330, r3 = 2.530, r4 = 4.530,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 183
# distance constraint number 184
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.095, r2 = 3.495, r3 = 3.695, r4 = 5.695,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 185
# distance constraint number 186
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.065, r2 = 3.065, r3 = 3.265, r4 = 5.265,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 187
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
       r1 = 0.030, r2 = 4.730, r3 = 4.930, r4 = 6.930,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 188
# distance constraint number 189
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.085, r2 = 4.085, r3 = 4.285, r4 = 6.285,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 190
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.040, r2 = 4.440, r3 = 4.710, r4 = 6.710,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 191
# distance constraint number 192
# distance constraint number 193
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.055, r2 = 3.955, r3 = 4.155, r4 = 6.155,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 194
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.030, r2 = 2.330, r3 = 2.530, r4 = 4.530,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 195
# distance constraint number 196
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.095, r2 = 3.495, r3 = 3.695, r4 = 5.695,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 197
# distance constraint number 198
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.065, r2 = 3.065, r3 = 3.265, r4 = 5.265,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 199
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
       r1 = 0.030, r2 = 4.730, r3 = 4.930, r4 = 6.930,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 200
# distance constraint number 201
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.085, r2 = 4.085, r3 = 4.285, r4 = 6.285,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 202
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.040, r2 = 4.440, r3 = 4.710, r4 = 6.710,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 203
# distance constraint number 204

# sugar torsion from J-value (modified Karplus Equation) error +-0.5Hz
# JrMM derived sugar torsion, range +-2.5 degrees, ext. 10 degrees
# sequence: d(CATATG)2
# sugar torsion C1,C7 , rk2, rk3 = 5 x kdist (10) = 50
 &rst  iat=6,8,9,25,r1=-36.8,r2=-26.8,r3=-21.8,r4=-11.8,rk2=50,rk3=50,&end
 &rst  iat=8,9,25,23,r1=24.1,r2=34.1,r3=39.1,r4=49.1,&end
 &rst  iat=9,25,23,6,r1=-46.4,r2=-36.4,r3=-31.4,r4=-21.4,&end
 &rst  iat=25,23,6,8,r1=8.8,r2=18.8,r3=23.8,r4=33.8,&end
 &rst  iat=23,6,8,9,r1=-10.8,r2=-0.8,r3=4.2,r4=14.2,&end
#
 &rst  iat=196,198,199,215,r1=-36.8,r2=-26.8,r3=-21.8,r4=-11.8,&end
 &rst  iat=198,199,215,213,r1=24.1,r2=34.1,r3=39.1,r4=49.1,&end
 &rst  iat=199,215,213,196,r1=-46.4,r2=-36.4,r3=-31.4,r4=-21.4,&end
 &rst  iat=215,213,196,198,r1=8.8,r2=18.8,r3=23.8,r4=33.8,&end
 &rst  iat=213,196,198,199,r1=-10.8,r2=-0.8,r3=4.2,r4=14.2,&end

# sugar torsion A2,A8
 &rst  iat=36,38,39,57,r1=-30.1,r2=-20.1,r3=-15.1,r4=-5.1,&end
 &rst  iat=38,39,57,55,r1=19.9,r2=29.9,r3=34.9,r4=44.9,&end
 &rst  iat=39,57,55,36,r1=-46.0,r2=-36.0,r3=-31.0,r4=-21.0,&end
 &rst  iat=57,55,36,38,r1=12.5,r2=22.5,r3=27.5,r4=37.5,&end
 &rst  iat=55,36,38,39,r1=-17.4,r2=-7.4,r3=-2.4,r4=7.6,&end
#
 &rst  iat=226,228,229,247,r1=-30.1,r2=-20.1,r3=-15.1,r4=-5.1,&end
 &rst  iat=228,229,247,245,r1=19.9,r2=29.9,r3=34.9,r4=44.9,&end
 &rst  iat=229,247,245,226,r1=-46.0,r2=-36.0,r3=-31.0,r4=-21.0,&end
 &rst  iat=247,245,226,228,r1=12.5,r2=22.5,r3=27.5,r4=37.5,&end
 &rst  iat=245,226,228,229,r1=-17.4,r2=-7.4,r3=-2.4,r4=7.6,&end

# sugar torsion T3,T9
 &rst  iat=68,70,71,89,r1=-30.6,r2=-20.6,r3=-15.6,r4=-5.6,&end
 &rst  iat=70,71,89,87,r1=19.2,r2=29.2,r3=34.2,r4=44.2,&end
 &rst  iat=71,89,87,68,r1=-44.5,r2=-34.5,r3=-29.5,r4=-19.5,&end
 &rst  iat=89,87,68,70,r1=10.5,r2=20.5,r3=25.5,r4=35.5,&end
 &rst  iat=87,68,70,71,r1=-15.7,r2=-5.7,r3=-0.7,r4=9.3,&end
#
 &rst  iat=258,260,261,279,r1=-30.6,r2=-20.6,r3=-15.6,r4=-5.6,&end
 &rst  iat=260,261,279,277,r1=19.2,r2=29.2,r3=34.2,r4=44.2,&end
 &rst  iat=261,279,277,258,r1=-44.5,r2=-34.5,r3=-29.5,r4=-19.5,&end
 &rst  iat=279,277,258,260,r1=10.5,r2=20.5,r3=25.5,r4=35.5,&end
 &rst  iat=277,258,260,261,r1=-15.7,r2=-5.7,r3=-0.7,r4=9.3,&end

# sugar torsion A4,A10
 &rst  iat=100,102,103,121,r1=-34.8,r2=-24.8,r3=-19.8,r4=-9.8,&end
 &rst  iat=102,103,121,119,r1=23.3,r2=33.3,r3=38.3,r4=48.3,&end
 &rst  iat=103,121,119,100,r1=-46.9,r2=-36.9,r3=-31.9,r4=-21.9,&end
 &rst  iat=121,119,100,102,r1=10.7,r2=20.7,r3=25.7,r4=35.7,&end
 &rst  iat=119,100,102,103,r1=-13.3,r2=-3.3,r3=1.7,r4=11.7,&end
#
 &rst  iat=290,292,293,311,r1=-34.8,r2=-24.8,r3=-19.8,r4=-9.8,&end
 &rst  iat=292,293,311,309,r1=23.3,r2=33.3,r3=38.3,r4=48.3,&end
 &rst  iat=293,311,309,290,r1=-46.9,r2=-36.9,r3=-31.9,r4=-21.9,&end
 &rst  iat=311,309,290,292,r1=10.7,r2=20.7,r3=25.7,r4=35.7,&end
 &rst  iat=309,290,292,293,r1=-13.3,r2=-3.3,r3=1.7,r4=11.7,&end

# sugar torsion T5,T11
 &rst  iat=132,134,135,153,r1=-31.9,r2=-21.9,r3=-16.9,r4=-6.9,&end
 &rst  iat=134,135,153,151,r1=20.1,r2=30.1,r3=35.1,r4=45.1,&end
 &rst  iat=135,153,151,132,r1=-44.8,r2=-34.8,r3=-29.8,r4=-19.8,&end
 &rst  iat=153,151,132,134,r1=10.1,r2=20.1,r3=25.1,r4=35.1,&end
 &rst  iat=151,132,134,135,r1=-14.7,r2=-4.7,r3=0.3,r4=10.3,&end
#
 &rst  iat=322,324,325,343,r1=-31.9,r2=-21.9,r3=-16.9,r4=-6.9,&end
 &rst  iat=324,325,343,341,r1=20.1,r2=30.1,r3=35.1,r4=45.1,&end
 &rst  iat=325,343,341,322,r1=-44.8,r2=-34.8,r3=-29.8,r4=-19.8,&end
 &rst  iat=343,341,322,324,r1=10.1,r2=20.1,r3=25.1,r4=35.1,&end
 &rst  iat=341,322,324,325,r1=-14.7,r2=-4.7,r3=0.3,r4=10.3,&end

# sugar torsion G6,G12
 &rst  iat=164,166,167,186,r1=-34.7,r2=-24.7,r3=-19.7,r4=-9.7,&end
 &rst  iat=166,167,186,184,r1=23.1,r2=33.1,r3=38.1,r4=48.1,&end
 &rst  iat=167,186,184,164,r1=-46.6,r2=-36.6,r3=-31.6,r4=-21.6,&end
 &rst  iat=186,184,164,166,r1=10.4,r2=20.4,r3=25.4,r4=35.4,&end
 &rst  iat=184,164,166,167,r1=-13.2,r2=-3.2,r3=1.8,r4=11.8,&end
#
 &rst  iat=354,356,357,376,r1=-34.7,r2=-24.7,r3=-19.7,r4=-9.7,&end
 &rst  iat=356,357,376,374,r1=23.1,r2=33.1,r3=38.1,r4=48.1,&end
 &rst  iat=357,376,374,354,r1=-46.6,r2=-36.6,r3=-31.6,r4=-21.6,&end
 &rst  iat=376,374,354,356,r1=10.4,r2=20.4,r3=25.4,r4=35.4,&end
 &rst  iat=374,354,356,357,r1=-13.2,r2=-3.2,r3=1.8,r4=11.8,&end


# r1=0, r4=r3+0.3; ref.: James (1994) Biochemistry 33, 354
# H-bond distance C1-G12, rk2, rk3 = 50% of kdist (10) = 5
 &rst iat=17,365,-1,-1,iresid=0,r1=0,r2=2.81,r3=3.01,r4=3.31,
                                rk2=5,rk3=5,&end
 &rst iat=20,366,r1=0,r2=2.85,r3=3.05,r4=3.35,&end
 &rst iat=22,369,r1=0,r2=2.76,r3=2.96,r4=3.26,&end
# H-bond distance A2-T11
 &rst iat=47,336,-1,-1,r1=0,r2=2.85,r3=3.05,r4=3.35,&end
 &rst iat=50,337,-1,-1,r1=0,r2=2.72,r3=2.92,r4=3.22,&end
# H-bond distance T3-A10
 &rst iat=82,301,-1,-1,r1=0,r2=2.85,r3=3.05,r4=3.35,&end
 &rst iat=83,304,-1,-1,r1=0,r2=2.72,r3=2.92,r4=3.22,&end
# H-bond distance A4-T9
 &rst iat=111,272,-1,-1,r1=0,r2=2.85,r3=3.05,r4=3.35,&end
 &rst iat=114,273,-1,-1,r1=0,r2=2.72,r3=2.92,r4=3.22,&end
# H-bond distance T5-A8
 &rst iat=146,237,-1,-1,r1=0,r2=2.85,r3=3.05,r4=3.35,&end
 &rst iat=147,240,-1,-1,r1=0,r2=2.72,r3=2.92,r4=3.22,&end
# H-bond distance G6-C7
 &rst iat=175,207,-1,-1,r1=0,r2=2.81,r3=3.01,r4=3.31,&end
 &rst iat=176,210,-1,-1,r1=0,r2=2.85,r3=3.05,r4=3.35,&end
 &rst iat=179,212,-1,-1,r1=0,r2=2.76,r3=2.96,r4=3.26,&end

# assume 'with parabolic regions continuing on either side for 20 degree'
# means r1=r2-20, r4=r3+20, rk2, rk3 = 50 % of kdist (10) = 5
# H-bond angle C1-G12
 &rst iat=17,18,365,-1,iresid=0,r1=150,r2=170,r3=190,r4=210,
                                rk2=5,rk3=5,&end
 &rst iat=20,367,366,-1,r2=170,r3=190,&end
 &rst iat=22,370,369,-1,r2=170,r3=190,&end
# H-bond angle A2-T11
 &rst iat=47,48,336,-1,r2=170,r3=190,&end
 &rst iat=50,338,337,-1,r2=170,r3=190,&end
# H-bond angle T3-A10
 &rst iat=82,302,301,-1,r2=170,r3=190,&end
 &rst iat=83,84,304,-1,r2=170,r3=190,&end
# H-bond angle A4-T9
 &rst iat=111,112,272,-1,r2=170,r3=190,&end
 &rst iat=114,274,273,-1,r2=170,r3=190,&end
# H-bond angle T5-A8
 &rst iat=146,238,237,-1,r2=170,r3=190,&end
 &rst iat=147,148,240,-1,r2=170,r3=190,&end
# H-bond angle G6-C7
 &rst iat=175,208,207,-1,r2=170,r3=190,&end
 &rst iat=176,177,210,-1,r2=170,r3=190,&end
 &rst iat=179,180,212,-1,r2=170,r3=190,&end


# backbone torsion; belta and epsilon (can be determined from HSQC expt.)
# the following torsion angles are in the order of:
# C4'-C5'-O5'-P (beta); C4'-C3'-O3'-P(n+1) (epsilon); H3'-C3'-O3'-P(n+1)
# +/- 2.5 Hz => +/- 2.5 deg. extending 10 deg. at each side.
#
# from C1 and C7   =================================================
 &rst  iat=6,23,28,29,r1=-168.8,r2=-158.8,r3=-153.8,r4=-143.8,
       rk2=50,rk3=50,&end
 &rst  iat=24,23,28,29,r1=-48.4,r2=-38.4,r3=-33.4,r4=-23.4,&end
 &rst  iat=196,213,218,219,r1=-168.8,r2=-158.8,r3=-153.8,r4=-143.8,&end
 &rst  iat=214,213,218,219,r1=-48.4,r2=-38.4,r3=-33.4,r4=-23.4,&end
# from A2 and A8   =================================================
 &rst  iat=36,33,32,29,r1=-192.5,r2=-182.5,r3=-177.5,r4=-167.5,
       rk2=50,rk3=50,&end
 &rst  iat=36,55,60,61,r1=-192.5,r2=-182.5,r3=-177.5,r4=-167.5,
       rk2=50,rk3=50,&end
 &rst  iat=56,55,60,61,r1=-72.5,r2=-62.5,r3=-57.5,r4=-47.5,&end
 &rst  iat=226,223,222,219,r1=-192.5,r2=-182.5,r3=-177.5,r4=-167.5,
       rk2=50,rk3=50,&end
 &rst  iat=226,245,250,251,r1=-192.5,r2=-182.5,r3=-177.5,r4=-167.5,
       rk2=50,rk3=50,&end
 &rst  iat=246,245,250,251,r1=-72.5,r2=-62.5,r3=-57.5,r4=-47.5,&end
# from T3 and T9   =================================================
 &rst  iat=68,65,64,61,r1=-164.7,r2=-154.7,r3=-149.7,r4=-139.7,
       rk2=50,rk3=50,&end
 &rst  iat=68,87,92,93,r1=-164.7,r2=-154.7,r3=-149.7,r4=-139.7,
       rk2=50,rk3=50,&end
 &rst  iat=88,87,92,93,r1=-47.3,r2=-37.3,r3=-32.3,r4=-22.3,&end
 &rst  iat=258,255,254,251,r1=-164.7,r2=-154.7,r3=-149.7,r4=-139.7,
       rk2=50,rk3=50,&end
 &rst  iat=258,277,282,283,r1=-164.7,r2=-154.7,r3=-149.7,r4=-139.7,
       rk2=50,rk3=50,&end
 &rst  iat=278,277,282,283,r1=-47.3,r2=-37.3,r3=-32.3,r4=-22.3,&end
# from A4 and A10   =================================================
 &rst  iat=100,97,96,93,r1=-192.5,r2=-182.5,r3=-177.5,r4=-167.5,
       rk2=50,rk3=50,&end
 &rst  iat=100,119,124,125,r1=-192.5,r2=-182.5,r3=-177.5,r4=-167.5,
       rk2=50,rk3=50,&end
 &rst  iat=120,119,124,125,r1=-72.5,r2=-62.5,r3=-57.5,r4=-47.5,&end
 &rst  iat=290,287,286,283,r1=-192.5,r2=-182.5,r3=-177.5,r4=-167.5,
       rk2=50,rk3=50,&end
 &rst  iat=290,309,314,315,r1=-192.5,r2=-182.5,r3=-177.5,r4=-167.5,
       rk2=50,rk3=50,&end
 &rst  iat=310,309,314,315,r1=-72.5,r2=-62.5,r3=-57.5,r4=-47.5,&end
# from T5 and T11   =================================================
 &rst  iat=132,129,128,125,r1=-176.0,r2=-166.0,r3=-161.0,r4=-151.0,
       rk2=50,rk3=50,&end
 &rst  iat=132,151,156,157,r1=-176.0,r2=-166.0,r3=-161.0,r4=-151.0,
       rk2=50,rk3=50,&end
 &rst  iat=152,151,156,157,r1=-53.0,r2=-43.0,r3=-38.0,r4=-28.0,&end
 &rst  iat=322,319,318,315,r1=-176.0,r2=-166.0,r3=-161.0,r4=-151.0,
       rk2=50,rk3=50,&end
 &rst  iat=322,341,346,347,r1=-176.0,r2=-166.0,r3=-161.0,r4=-151.0,
       rk2=50,rk3=50,&end
 &rst  iat=342,341,346,347,r1=-53.0,r2=-43.0,r3=-38.0,r4=-28.0,&end
# from G6 and G12  ==================================================
 &rst  iat=164,161,160,157,r1=148.7,r2=158.7,r3=163.7,r4=173.7,
       rk2=50,rk3=50,&end
 &rst  iat=354,351,350,347,r1=148.7,r2=158.7,r3=163.7,r4=173.7,
       rk2=50,rk3=50,&end


  Entry H atom name         Submitted Coord H atom name
    1   1H5*    C   1           H5'1       C   1   0.531 -10.414  -7.260
    2   2H5*    C   1           H5'2       C   1   1.006 -10.789  -5.595
    3    H4*    C   1           H4'        C   1   2.853  -9.714  -6.797
    4    H3*    C   1           H3'        C   1   1.953  -8.987  -4.332
    5   1H2*    C   1           H2'1       C   1   2.533  -6.013  -5.213
    6   2H2*    C   1           H2'2       C   1   1.002  -6.803  -5.034
    7    H1*    C   1           H1'        C   1   3.219  -6.689  -7.198
    8   1H4     C   1           H41        C   1  -2.177  -2.697  -8.023
    9   2H4     C   1           H42        C   1  -0.745  -1.726  -8.286
   10    H5     C   1           H5         C   1  -2.031  -5.131  -7.507
   11    H6     C   1           H6         C   1  -0.467  -6.951  -7.062
   12    H5T    C   1           H5'        C   1  -0.093  -8.882  -4.951
   13   1H5*    A   2           H5'1       A   2   6.551  -7.169  -5.285
   14   2H5*    A   2           H5'2       A   2   7.449  -7.822  -3.897
   15    H4*    A   2           H4'        A   2   8.213  -5.493  -4.610
   16    H3*    A   2           H3'        A   2   7.805  -6.322  -1.956
   17   1H2*    A   2           H2'1       A   2   7.059  -3.939  -1.278
   18   2H2*    A   2           H2'2       A   2   5.899  -5.238  -1.701
   19    H1*    A   2           H1'        A   2   6.721  -2.973  -3.276
   20    H8     A   2           H8         A   2   3.885  -5.550  -2.632
   21   1H6     A   2           H61        A   2   0.228  -3.131  -4.436
   22   2H6     A   2           H62        A   2  -0.048  -1.529  -5.108
   23    H2     A   2           H2         A   2   3.921   0.559  -4.593
   24   1H5*    T   3           H5'1       T   3   9.344  -2.795   1.439
   25   2H5*    T   3           H5'2       T   3   7.918  -3.573   0.729
   26    H4*    T   3           H4'        T   3   8.710  -0.748   0.099
   27    H3*    T   3           H3'        T   3   7.691  -1.428   2.534
   28   1H2*    T   3           H2'1       T   3   5.254  -0.287   2.027
   29   2H2*    T   3           H2'2       T   3   5.599  -2.008   1.978
   30    H1*    T   3           H1'        T   3   5.940   0.248  -0.002
   31    H3     T   3           H3         T   3   1.574  -0.704  -1.168
   32   1H5M    T   3           H          T   3   2.801  -4.940   1.198
   33   2H5M    T   3           H          T   3   2.383  -5.341  -0.477
   34   3H5M    T   3           H          T   3   4.077  -5.401   0.048
   35    H6     T   3           H6         T   3   5.418  -3.260   0.238
   36   1H5*    A   4           H5'1       A   4   7.242   3.063   0.899
   37   2H5*    A   4           H5'2       A   4   7.944   4.118   2.142
   38    H4*    A   4           H4'        A   4   6.093   5.123   0.777
   39    H3*    A   4           H3'        A   4   6.212   5.260   3.757
   40   1H2*    A   4           H2'1       A   4   3.601   5.140   4.136
   41   2H2*    A   4           H2'2       A   4   4.640   3.717   4.212
   42    H1*    A   4           H1'        A   4   3.096   4.732   1.976
   43    H8     A   4           H8         A   4   4.735   1.573   3.498
   44   1H6     A   4           H61        A   4   1.483  -1.699   2.542
   45   2H6     A   4           H62        A   4  -0.097  -1.779   1.777
   46    H2     A   4           H2         A   4  -1.128   2.579   1.084
   47   1H5*    T   5           H5'1       T   5   3.038   8.371   5.894
   48   2H5*    T   5           H5'2       T   5   3.605   6.684   5.837
   49    H4*    T   5           H4'        T   5   0.886   7.575   4.880
   50    H3*    T   5           H3'        T   5   1.364   7.215   7.374
   51   1H2*    T   5           H2'1       T   5  -0.757   5.667   6.984
   52   2H2*    T   5           H2'2       T   5   0.943   5.047   7.272
   53    H1*    T   5           H1'        T   5  -0.720   5.431   4.737
   54    H3     T   5           H3         T   5  -0.878   0.806   5.000
   55   1H5M    T   5           H          T   5   3.985   2.494   6.849
   56   2H5M    T   5           H          T   5   2.967   1.460   7.883
   57   3H5M    T   5           H          T   5   3.718   0.792   6.418
   58    H6     T   5           H6         T   5   2.451   4.176   5.940
   59   1H5*    G   6           H5'1       G   6  -3.036   7.716   5.904
   60   2H5*    G   6           H5'2       G   6  -4.068   8.645   7.009
   61    H4*    G   6           H4'        G   6  -5.138   6.471   6.066
   62    H3*    G   6           H3'        G   6  -5.567   7.388   8.545
   63   1H2*    G   6           H2'1       G   6  -6.043   4.823   8.881
   64   2H2*    G   6           H2'2       G   6  -4.615   5.577   9.725
   65    H1*    G   6           H1'        G   6  -5.104   3.802   7.196
   66    H8     G   6           H8         G   6  -2.047   5.034   9.365
   67    H1     G   6           H1         G   6  -2.021  -1.244   8.036
   68   1H2     G   6           H21        G   6  -5.260  -0.588   6.800
   69   2H2     G   6           H22        G   6  -4.128  -1.830   7.310
   70   1H5*    C   7           H5'1       C   7  -1.989  -9.886   7.731
   71   2H5*    C   7           H5'2       C   7  -2.518 -10.266   6.083
   72    H4*    C   7           H4'        C   7  -4.188  -8.883   7.229
   73    H3*    C   7           H3'        C   7  -3.202  -8.407   4.736
   74   1H2*    C   7           H2'1       C   7  -3.348  -5.344   5.478
   75   2H2*    C   7           H2'2       C   7  -1.946  -6.351   5.340
   76    H1*    C   7           H1'        C   7  -4.117  -5.822   7.489
   77   1H4     C   7           H41        C   7   1.797  -2.608   8.146
   78   2H4     C   7           H42        C   7   0.518  -1.431   8.359
   79    H5     C   7           H5         C   7   1.302  -5.017   7.743
   80    H6     C   7           H6         C   7  -0.507  -6.614   7.378
   81    H5T    C   7           H5'        C   7  -1.159  -8.567   5.356
   82   1H5*    A   8           H5'1       A   8  -7.490  -5.908   5.589
   83   2H5*    A   8           H5'2       A   8  -8.476  -6.489   4.229
   84    H4*    A   8           H4'        A   8  -8.898  -4.045   4.832
   85    H3*    A   8           H3'        A   8  -8.621  -5.045   2.220
   86   1H2*    A   8           H2'1       A   8  -7.543  -2.828   1.435
   87   2H2*    A   8           H2'2       A   8  -6.580  -4.258   1.922
   88    H1*    A   8           H1'        A   8  -7.065  -1.828   3.388
   89    H8     A   8           H8         A   8  -4.629  -4.811   2.874
   90   1H6     A   8           H61        A   8  -0.658  -2.858   4.576
   91   2H6     A   8           H62        A   8  -0.153  -1.283   5.174
   92    H2     A   8           H2         A   8  -3.785   1.325   4.549
   93   1H5*    T   9           H5'1       T   9  -9.651  -1.495  -1.339
   94   2H5*    T   9           H5'2       T   9  -8.348  -2.435  -0.589
   95    H4*    T   9           H4'        T   9  -8.726   0.500  -0.093
   96    H3*    T   9           H3'        T   9  -7.822  -0.430  -2.491
   97   1H2*    T   9           H2'1       T   9  -5.246   0.373  -2.028
   98   2H2*    T   9           H2'2       T   9  -5.833  -1.276  -1.901
   99    H1*    T   9           H1'        T   9  -5.842   1.094  -0.029
  100    H3     T   9           H3         T   9  -1.653  -0.419   1.195
  101   1H5M    T   9           H          T   9  -3.119  -4.919   0.716
  102   2H5M    T   9           H          T   9  -4.806  -4.760   0.188
  103   3H5M    T   9           H          T   9  -3.481  -4.540  -0.977
  104    H6     T   9           H6         T   9  -5.827  -2.461  -0.105
  105   1H5*    A  10           H5'1       A  10  -6.732   4.022  -1.063
  106   2H5*    A  10           H5'2       A  10  -7.280   5.107  -2.355
  107    H4*    A  10           H4'        A  10  -5.299   5.900  -1.032
  108    H3*    A  10           H3'        A  10  -5.408   5.915  -4.016
  109   1H2*    A  10           H2'1       A  10  -2.842   5.407  -4.380
  110   2H2*    A  10           H2'2       A  10  -4.074   4.144  -4.394
  111    H1*    A  10           H1'        A  10  -2.393   5.031  -2.203
  112    H8     A  10           H8         A  10  -4.472   2.070  -3.582
  113   1H6     A  10           H61        A  10  -1.718  -1.584  -2.465
  114   2H6     A  10           H62        A  10  -0.163  -1.853  -1.692
  115    H2     A  10           H2         A  10   1.483   2.340  -1.198
  116   1H5*    T  11           H5'1       T  11  -1.830   8.438  -6.285
  117   2H5*    T  11           H5'2       T  11  -2.632   6.854  -6.151
  118    H4*    T  11           H4'        T  11   0.189   7.390  -5.228
  119    H3*    T  11           H3'        T  11  -0.343   6.988  -7.704
  120   1H2*    T  11           H2'1       T  11   1.537   5.172  -7.236
  121   2H2*    T  11           H2'2       T  11  -0.236   4.788  -7.501
  122    H1*    T  11           H1'        T  11   1.474   5.048  -4.982
  123    H3     T  11           H3         T  11   0.968   0.441  -5.029
  124   1H5M    T  11           H          T  11  -2.754   1.503  -7.951
  125   2H5M    T  11           H          T  11  -3.587   1.018  -6.459
  126   3H5M    T  11           H          T  11  -3.609   2.718  -6.970
  127    H6     T  11           H6         T  11  -1.849   4.204  -6.135
  128   1H5*    G  12           H5'1       G  12   4.088   6.923  -6.244
  129   2H5*    G  12           H5'2       G  12   5.238   7.643  -7.388
  130    H4*    G  12           H4'        G  12   5.990   5.386  -6.342
  131    H3*    G  12           H3'        G  12   6.538   6.116  -8.857
  132   1H2*    G  12           H2'1       G  12   6.640   3.496  -9.076
  133   2H2*    G  12           H2'2       G  12   5.333   4.408  -9.957
  134    H1*    G  12           H1'        G  12   5.571   2.699  -7.348
  135    H8     G  12           H8         G  12   2.714   4.253  -9.582
  136    H1     G  12           H1         G  12   1.796  -1.888  -7.963
  137   1H2     G  12           H21        G  12   5.100  -1.645  -6.748
  138   2H2     G  12           H22        G  12   3.800  -2.735  -7.203
   
  No H/Q in entry =         138