*HEADER    DEOXYRIBONUCLEIC ACID                   26-JUN-96   1UQE      
*TITLE     SELF-COMPLEMENTARY DNA 5'-D(CGTACG)2, NMR, MINIMIZED AVERAGE  
*TITLE    2 STRUCTURE                                                    
*COMPND    MOL_ID: 1;                                                    
*COMPND   2 MOLECULE: DNA (5'-D(CGTACG)-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, 5.2 MM DOUBLE STRANDED CONCENTRATION                
*SOURCE    MOL_ID: 1;                                                    
*SOURCE   2 SYNTHETIC: YES                                               
*KEYWDS    DEOXYRIBONUCLEIC ACID, DNA                                    
*EXPDTA    NMR, MINIMIZED AVERAGE STRUCTURE                              
*AUTHOR    S.L.LAM,S.C.F.AU-YEUNG                                        
*REVDAT   1   12-OCT-04 1UQE    0   

RESTRAINT FILE:

# distance constraint number   1
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.081, r2 = 2.981, r3 = 3.186, r4 = 5.186,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number   2
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 0.053, r2 = 4.053, r3 = 4.452, r4 = 6.452,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number   3
# distance constraint number   4
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.044, r2 = 2.844, r3 = 3.233, r4 = 5.233,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number   5
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.033, r2 = 3.533, r3 = 3.780, r4 = 5.780,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number   6
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.018, r2 = 4.018, r3 = 7.372, r4 = 9.372,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number   7
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.024, r2 = 2.924, r3 = 5.456, r4 = 7.456,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number   8
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.047, r2 = 2.147, r3 = 2.347, r4 = 4.347,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number   9
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''1',atnam(2)='H5',
       r1 = 0.022, r2 = 3.722, r3 = 9.873, r4 =11.873,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number  10
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.015, r2 = 2.315, r3 = 2.515, r4 = 4.515,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  11
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.067, r2 = 3.267, r3 = 3.668, r4 = 5.668,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  12
# distance constraint number  13
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.038, r2 = 3.138, r3 = 7.389, r4 = 9.389,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  14
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.025, r2 = 3.025, r3 = 3.225, r4 = 5.225,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  15
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.072, r2 = 2.872, r3 = 3.072, r4 = 5.072,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  16
 &rst  iat =  4,  2, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.078, r2 = 3.878, r3 = 4.199, r4 = 6.199,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  17
 &rst  iat =  4,  2, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 0.009, r2 = 3.609, r3 = 4.068, r4 = 6.068,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  18
 &rst  iat =  4,  2, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.011, r2 = 3.211, r3 = 3.429, r4 = 5.429,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  19
 &rst  iat =  4,  2, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.057, r2 = 2.857, r3 = 3.057, r4 = 5.057,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  20
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
       r1 = 0.065, r2 = 4.765, r3 = 5.165, r4 = 7.165,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number  21
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.095, r2 = 3.495, r3 = 3.865, r4 = 5.865,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  22
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.093, r2 = 3.993, r3 = 4.781, r4 = 6.781,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  23
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.044, r2 = 2.744, r3 = 2.949, r4 = 4.949,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  24
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.090, r2 = 2.190, r3 = 2.390, r4 = 4.390,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  25
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.053, r2 = 3.853, r3 = 4.053, r4 = 6.053,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  26
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.040, r2 = 2.240, r3 = 2.440, r4 = 4.440,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  27
# distance constraint number  28
# distance constraint number  29
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.062, r2 = 2.562, r3 = 2.762, r4 = 4.762,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  30
 &rst  iat =  6,  4, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.072, r2 = 3.172, r3 = 3.372, r4 = 5.372,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  31
 &rst  iat =  6,  4, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 0.045, r2 = 2.345, r3 = 2.945, r4 = 4.945,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  32
 &rst  iat =  6,  4, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.043, r2 = 2.543, r3 = 2.743, r4 = 4.743,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  33
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 0.054, r2 = 3.554, r3 = 3.773, r4 = 5.773,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  34
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.054, r2 = 3.254, r3 = 3.473, r4 = 5.473,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  35
 &rst  iat = 78 ,  40,
       r1 = 0.085, r2 = 4.385, r3 = 5.185, r4 = 7.185,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  36
 &rst  iat = 78 ,  43,
       r1 = 0.046, r2 = 3.546, r3 = 4.168, r4 = 6.168,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  37
 &rst  iat = 78 ,  59,
       r1 = 0.061, r2 = 3.461, r3 = 4.073, r4 = 6.073,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  38
 &rst  iat = 78 , 60,
       r1 = 0.032, r2 = 2.932, r3 = 3.652, r4 = 5.652,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  39
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.075, r2 = 2.675, r3 = 3.075, r4 = 5.075,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  40
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.098, r2 = 3.098, r3 = 3.498, r4 = 5.498,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  41
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.073, r2 = 3.473, r3 = 3.873, r4 = 5.873,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  42
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.027, r2 = 3.427, r3 = 3.816, r4 = 5.816,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  43
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.080, r2 = 3.080, r3 = 3.320, r4 = 5.320,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  44
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.000, r2 = 1.978, r3 = 2.178, r4 = 4.178,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  45
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.065, r2 = 2.565, r3 = 2.852, r4 = 4.852,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  46
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.070, r2 = 3.370, r3 = 3.570, r4 = 5.570,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  47
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.040, r2 = 2.240, r3 = 2.440, r4 = 4.440,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  48
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.034, r2 = 2.934, r3 = 3.152, r4 = 5.152,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  49
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.061, r2 = 2.861, r3 = 3.472, r4 = 5.472,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  50
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.087, r2 = 2.887, r3 = 3.087, r4 = 5.087,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  51
 &rst  iat =  8,  6, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.062, r2 = 3.562, r3 = 3.762, r4 = 5.762,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  52
 &rst  iat =  8,  6, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 0.075, r2 = 4.275, r3 = 4.675, r4 = 6.675,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number  53
 &rst  iat =  8,  6, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.072, r2 = 3.772, r3 = 3.988, r4 = 5.988,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  54
 &rst  iat =  8,  6, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.055, r2 = 2.855, r3 = 3.055, r4 = 5.055,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  55
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
       r1 = 0.073, r2 = 4.573, r3 = 4.972, r4 = 6.972,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number  56
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.030, r2 = 3.430, r3 = 3.630, r4 = 5.630,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  57
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2',atnam(2)='H1''',
       r1 = 0.089, r2 = 4.089, r3 = 4.458, r4 = 6.458,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  58
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.030, r2 = 2.730, r3 = 2.930, r4 = 4.930,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  59
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 0.047, r2 = 3.747, r3 = 4.040, r4 = 6.040,
       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 = 0.086, r2 = 3.786, r3 = 4.041, r4 = 6.041,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  61
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.080, r2 = 2.680, r3 = 2.880, r4 = 4.880,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  62
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.075, r2 = 2.075, r3 = 2.275, r4 = 4.275,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  63
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.063, r2 = 2.463, r3 = 2.663, r4 = 4.663,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  64
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.079, r2 = 3.779, r3 = 5.401, r4 = 7.401,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  65
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.097, r2 = 2.197, r3 = 2.397, r4 = 4.397,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  66
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 0.093, r2 = 2.893, r3 = 3.093, r4 = 5.093,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  67
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.091, r2 = 2.791, r3 = 3.092, r4 = 5.092,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  68
# distance constraint number  69
 &rst  iat = 10,  8, iresid = 1, atnam(1)='H1''',atnam(2)='H2',
       r1 = 0.002, r2 = 3.802, r3 = 4.594, r4 = 6.594,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  70
 &rst  iat = 10,  8, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.020, r2 = 3.520, r3 = 3.720, r4 = 5.720,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  71
 &rst  iat = 10,  8, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.095, r2 = 2.495, r3 = 2.695, r4 = 4.695,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  72
# distance constraint number  73
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.077, r2 = 3.577, r3 = 3.777, r4 = 5.777,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  74
 &rst  iat = 10,  8, iresid = 1, atnam(1)='H5',atnam(2)='H8',
       r1 = 0.023, r2 = 3.423, r3 = 3.623, r4 = 5.623,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  75
 &rst  iat = 10,  8, iresid = 1, atnam(1)='H5',atnam(2)='H2''1',
       r1 = 0.008, r2 = 3.608, r3 = 4.542, r4 = 6.542,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  76
 &rst  iat = 10,  8, iresid = 1, atnam(1)='H5',atnam(2)='H2''2',
       r1 = 0.083, r2 = 3.583, r3 = 3.783, r4 = 5.783,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  77
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.034, r2 = 2.434, r3 = 2.683, r4 = 4.683,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  78
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.020, r2 = 3.120, r3 = 3.520, r4 = 5.520,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  79
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.045, r2 = 3.245, r3 = 3.445, r4 = 5.445,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  80
# distance constraint number  81
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.090, r2 = 3.190, r3 = 3.390, r4 = 5.390,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  82
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.042, r2 = 2.042, r3 = 2.242, r4 = 4.242,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  83
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H5',
       r1 = 0.056, r2 = 3.656, r3 =10.114, r4 =12.114,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number  84
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.098, r2 = 2.298, r3 = 2.498, r4 = 4.498,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  85
# distance constraint number  86
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.032, r2 = 2.232, r3 = 2.432, r4 = 4.432,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  87
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.098, r2 = 2.998, r3 = 3.198, r4 = 5.198,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  88
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.090, r2 = 2.790, r3 = 2.990, r4 = 4.990,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  89
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.085, r2 = 2.885, r3 = 3.085, r4 = 5.085,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  90
 &rst  iat = 12, 10, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.065, r2 = 3.765, r3 = 4.778, r4 = 6.778,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  91
 &rst  iat = 12, 10, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 0.096, r2 = 3.896, r3 = 4.758, r4 = 6.758,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  92
 &rst  iat = 12, 10, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.003, r2 = 3.203, r3 = 3.627, r4 = 5.627,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  93
 &rst  iat = 12, 10, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.036, r2 = 2.936, r3 = 3.231, r4 = 5.231,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  94
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
       r1 = 0.070, r2 = 4.470, r3 = 4.870, r4 = 6.870,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number  95
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.056, r2 = 3.656, r3 = 3.907, r4 = 5.907,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  96
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.097, r2 = 2.497, r3 = 2.743, r4 = 4.743,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  97
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.064, r2 = 3.764, r3 = 3.973, r4 = 5.973,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  98
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 0.070, r2 = 3.270, r3 = 3.470, r4 = 5.470,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  99
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.084, r2 = 3.784, r3 = 5.386, r4 = 7.386,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 100
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.025, r2 = 2.925, r3 = 3.125, r4 = 5.125,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 101
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.003, r2 = 2.203, r3 = 2.403, r4 = 4.403,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 102
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.092, r2 = 2.292, r3 = 2.492, r4 = 4.492,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 103
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.017, r2 = 3.417, r3 = 3.746, r4 = 5.746,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 104
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.010, r2 = 2.110, r3 = 2.310, r4 = 4.310,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 105
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 0.005, r2 = 2.705, r3 = 3.105, r4 = 5.105,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 106
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.043, r2 = 2.743, r3 = 3.194, r4 = 5.194,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 107
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.081, r2 = 2.981, r3 = 3.186, r4 = 5.186,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 108
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 0.053, r2 = 4.053, r3 = 4.452, r4 = 6.452,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 109
# distance constraint number 110
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.044, r2 = 2.844, r3 = 3.233, r4 = 5.233,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 111
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.033, r2 = 3.533, r3 = 3.780, r4 = 5.780,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 112
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.089, r2 = 3.989, r3 = 7.501, r4 = 9.501,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 113
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.002, r2 = 2.902, r3 = 5.515, r4 = 7.515,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 114
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.047, r2 = 2.147, r3 = 2.347, r4 = 4.347,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 115
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H5',
       r1 = 0.007, r2 = 3.707, r3 = 9.933, r4 =11.933,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 116
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.015, r2 = 2.315, r3 = 2.515, r4 = 4.515,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 117
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.070, r2 = 3.270, r3 = 3.670, r4 = 5.670,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 118
# distance constraint number 119
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.010, r2 = 2.910, r3 = 8.087, r4 =10.087,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 120
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.025, r2 = 3.025, r3 = 3.225, r4 = 5.225,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 121
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.072, r2 = 2.872, r3 = 3.072, r4 = 5.072,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 122
 &rst  iat = 17, 15, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.078, r2 = 3.878, r3 = 4.199, r4 = 6.199,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 123
 &rst  iat = 17, 15, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 0.009, r2 = 3.609, r3 = 4.068, r4 = 6.068,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 124
 &rst  iat = 17, 15, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.011, r2 = 3.211, r3 = 3.429, r4 = 5.429,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 125
 &rst  iat = 17, 15, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.057, r2 = 2.857, r3 = 3.057, r4 = 5.057,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 126
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
       r1 = 0.065, r2 = 4.765, r3 = 5.165, r4 = 7.165,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 127
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.095, r2 = 3.495, r3 = 3.865, r4 = 5.865,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 128
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.093, r2 = 3.993, r3 = 4.781, r4 = 6.781,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 129
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.044, r2 = 2.744, r3 = 2.949, r4 = 4.949,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 130
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.090, r2 = 2.190, r3 = 2.390, r4 = 4.390,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 131
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.053, r2 = 3.853, r3 = 4.053, r4 = 6.053,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 132
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.040, r2 = 2.240, r3 = 2.440, r4 = 4.440,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 133
# distance constraint number 134
# distance constraint number 135
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.062, r2 = 2.562, r3 = 2.762, r4 = 4.762,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 136
 &rst  iat = 19, 17, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.072, r2 = 3.172, r3 = 3.372, r4 = 5.372,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 137
 &rst  iat = 19, 17, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 0.045, r2 = 2.345, r3 = 2.945, r4 = 4.945,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 138
 &rst  iat = 19, 17, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.043, r2 = 2.543, r3 = 2.743, r4 = 4.743,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 139
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 0.054, r2 = 3.554, r3 = 3.773, r4 = 5.773,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 140
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.054, r2 = 3.254, r3 = 3.473, r4 = 5.473,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 141
 &rst  iat = 267 , 229,
       r1 = 0.085, r2 = 4.385, r3 = 5.185, r4 = 7.185,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 142
 &rst  iat = 267 , 232,
       r1 = 0.046, r2 = 3.546, r3 = 4.168, r4 = 6.168,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 143
 &rst  iat = 267 , 248,
       r1 = 0.061, r2 = 3.461, r3 = 4.073, r4 = 6.073,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 144
 &rst  iat = 267 , 249,
       r1 = 0.032, r2 = 2.932, r3 = 3.652, r4 = 5.652,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 145
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.075, r2 = 2.675, r3 = 3.075, r4 = 5.075,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 146
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.098, r2 = 3.098, r3 = 3.498, r4 = 5.498,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 147
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.073, r2 = 3.473, r3 = 3.873, r4 = 5.873,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 148
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.027, r2 = 3.427, r3 = 3.816, r4 = 5.816,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 149
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.080, r2 = 3.080, r3 = 3.320, r4 = 5.320,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 150
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.000, r2 = 1.978, r3 = 2.178, r4 = 4.178,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 151
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.065, r2 = 2.565, r3 = 2.852, r4 = 4.852,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 152
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.070, r2 = 3.370, r3 = 3.570, r4 = 5.570,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 153
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.040, r2 = 2.240, r3 = 2.440, r4 = 4.440,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 154
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.034, r2 = 2.934, r3 = 3.152, r4 = 5.152,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 155
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.061, r2 = 2.861, r3 = 3.472, r4 = 5.472,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 156
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.087, r2 = 2.887, r3 = 3.087, r4 = 5.087,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 157
 &rst  iat = 21, 19, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.062, r2 = 3.562, r3 = 3.762, r4 = 5.762,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 158
 &rst  iat = 21, 19, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 0.075, r2 = 4.275, r3 = 4.675, r4 = 6.675,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 159
 &rst  iat = 21, 19, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.072, r2 = 3.772, r3 = 3.988, r4 = 5.988,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 160
 &rst  iat = 21, 19, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.055, r2 = 2.855, r3 = 3.055, r4 = 5.055,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 161
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
       r1 = 0.073, r2 = 4.573, r3 = 4.972, r4 = 6.972,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 162
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.030, r2 = 3.430, r3 = 3.630, r4 = 5.630,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 163
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2',atnam(2)='H1''',
       r1 = 0.089, r2 = 4.089, r3 = 4.458, r4 = 6.458,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 164
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.030, r2 = 2.730, r3 = 2.930, r4 = 4.930,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 165
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 0.047, r2 = 3.747, r3 = 4.040, r4 = 6.040,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 166
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.086, r2 = 3.786, r3 = 4.041, r4 = 6.041,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 167
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.080, r2 = 2.680, r3 = 2.880, r4 = 4.880,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 168
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.075, r2 = 2.075, r3 = 2.275, r4 = 4.275,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 169
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.063, r2 = 2.463, r3 = 2.663, r4 = 4.663,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 170
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.079, r2 = 3.779, r3 = 5.405, r4 = 7.405,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 171
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.097, r2 = 2.197, r3 = 2.397, r4 = 4.397,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 172
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 0.093, r2 = 2.893, r3 = 3.093, r4 = 5.093,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 173
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.091, r2 = 2.791, r3 = 3.092, r4 = 5.092,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 174
# distance constraint number 175
 &rst  iat = 23, 21, iresid = 1, atnam(1)='H1''',atnam(2)='H2',
       r1 = 0.002, r2 = 3.802, r3 = 4.594, r4 = 6.594,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 176
 &rst  iat = 23, 21, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.020, r2 = 3.520, r3 = 3.720, r4 = 5.720,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 177
 &rst  iat = 23, 21, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.095, r2 = 2.495, r3 = 2.695, r4 = 4.695,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 178
# distance constraint number 179
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.077, r2 = 3.577, r3 = 3.777, r4 = 5.777,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 180
 &rst  iat = 23, 21, iresid = 1, atnam(1)='H5',atnam(2)='H8',
       r1 = 0.023, r2 = 3.423, r3 = 3.623, r4 = 5.623,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 181
 &rst  iat = 23, 21, iresid = 1, atnam(1)='H5',atnam(2)='H2''1',
       r1 = 0.008, r2 = 3.608, r3 = 4.542, r4 = 6.542,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 182
 &rst  iat = 23, 21, iresid = 1, atnam(1)='H5',atnam(2)='H2''2',
       r1 = 0.083, r2 = 3.583, r3 = 3.783, r4 = 5.783,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 183
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.034, r2 = 2.434, r3 = 2.683, r4 = 4.683,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 184
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.020, r2 = 3.120, r3 = 3.520, r4 = 5.520,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 185
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.045, r2 = 3.245, r3 = 3.445, r4 = 5.445,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 186
# distance constraint number 187
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.090, r2 = 3.190, r3 = 3.390, r4 = 5.390,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 188
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.042, r2 = 2.042, r3 = 2.242, r4 = 4.242,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 189
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''1',atnam(2)='H5',
       r1 = 0.031, r2 = 3.131, r3 =12.114, r4 =14.114,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 190
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.098, r2 = 2.298, r3 = 2.498, r4 = 4.498,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 191
# distance constraint number 192
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.032, r2 = 2.232, r3 = 2.432, r4 = 4.432,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 193
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.098, r2 = 2.998, r3 = 3.198, r4 = 5.198,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 194
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.090, r2 = 2.790, r3 = 2.990, r4 = 4.990,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 195
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.085, r2 = 2.885, r3 = 3.085, r4 = 5.085,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 196
 &rst  iat = 25, 23, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.065, r2 = 3.765, r3 = 4.778, r4 = 6.778,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 197
 &rst  iat = 25, 23, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 0.096, r2 = 3.896, r3 = 4.758, r4 = 6.758,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 198
 &rst  iat = 25, 23, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.003, r2 = 3.203, r3 = 3.627, r4 = 5.627,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 199
 &rst  iat = 25, 23, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.036, r2 = 2.936, r3 = 3.231, r4 = 5.231,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 200
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
       r1 = 0.070, r2 = 4.470, r3 = 4.870, r4 = 6.870,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 201
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.056, r2 = 3.656, r3 = 3.907, r4 = 5.907,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 202
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.097, r2 = 2.497, r3 = 2.743, r4 = 4.743,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 203
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.064, r2 = 3.764, r3 = 3.973, r4 = 5.973,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 204
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 0.070, r2 = 3.270, r3 = 3.470, r4 = 5.470,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 205
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.084, r2 = 3.784, r3 = 5.386, r4 = 7.386,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 206
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.025, r2 = 2.925, r3 = 3.125, r4 = 5.125,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 207
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.003, r2 = 2.203, r3 = 2.403, r4 = 4.403,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 208
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.092, r2 = 2.292, r3 = 2.492, r4 = 4.492,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 209
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.017, r2 = 3.417, r3 = 3.746, r4 = 5.746,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 210
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.010, r2 = 2.110, r3 = 2.310, r4 = 4.310,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 211
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 0.005, r2 = 2.705, r3 = 3.105, r4 = 5.105,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 212
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.043, r2 = 2.743, r3 = 3.194, r4 = 5.194,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 213
 &rst  iat = 10,  8, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
       r1 = 0.025, r2 = 4.825, r3 = 5.425, r4 = 7.425,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 214
 &rst  iat = 23, 21, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
       r1 = 0.025, r2 = 4.825, r3 = 5.425, r4 = 7.425,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 215
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.045, r2 = 3.345, r3 = 3.945, r4 = 5.945,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 216
# distance constraint number 217
 &rst  iat = 10,  8, iresid = 1, atnam(1)='H5',atnam(2)='H1''',
       r1 = 0.015, r2 = 3.815, r3 = 4.415, r4 = 6.415,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 218
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.045, r2 = 3.345, r3 = 3.945, r4 = 5.945,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 219
# distance constraint number 220
 &rst  iat = 23, 21, iresid = 1, atnam(1)='H5',atnam(2)='H1''',
       r1 = 0.015, r2 = 3.815, r3 = 4.415, r4 = 6.415,
       rk2 =10.000, rk3 =10.000, &end

# sugar torsion from J-value (modified Karplus Equation) error +-0.5Hz
# JrMM derived sugar torsion, range +-5 degrees, ext. 10 degrees
# sugar torsion C1,C7 , rk2, rk3 = 5 x kdist (10) = 50
 &rst  iat=6,8,9,25,r1=-26.6,r2=-16.6,r3=-11.6,r4=-1.6,rk2=50,rk3=50,&end
 &rst  iat=8,9,25,23,r1=16.6,r2=26.6,r3=31.6,r4=41.6,&end
 &rst  iat=9,25,23,6,r1=-44.1,r2=-34.1,r3=-29.1,r4=-19.1,&end
 &rst  iat=25,23,6,8,r1=12.5,r2=22.5,r3=27.5,r4=37.5,&end
 &rst  iat=23,6,8,9,r1=-19.5,r2=-9.5,r3=-4.5,r4=5.5,&end
#
 &rst  iat=195,197,198,214,r1=-26.6,r2=-16.6,r3=-11.6,r4=-1.6,&end
 &rst  iat=197,198,214,212,r1=16.6,r2=26.6,r3=31.6,r4=41.6,&end
 &rst  iat=198,214,212,195,r1=-44.1,r2=-34.1,r3=-29.1,r4=-19.1,&end
 &rst  iat=214,212,195,197,r1=12.5,r2=22.5,r3=27.5,r4=37.5,&end
 &rst  iat=212,195,197,198,r1=-19.5,r2=-9.5,r3=-4.5,r4=5.5,&end

# sugar torsion G2,G8
 &rst  iat=36,38,39,58,r1=-31.3,r2=-21.3,r3=-16.3,r4=-6.3,&end
 &rst  iat=38,39,58,56,r1=20.7,r2=30.7,r3=35.7,r4=45.7,&end
 &rst  iat=39,58,56,36,r1=-46.0,r2=-36.0,r3=-31.0,r4=-21.0,&end
 &rst  iat=58,56,36,38,r1=11.9,r2=21.9,r3=26.9,r4=36.9,&end
 &rst  iat=56,36,38,39,r1=-16.2,r2=-6.2,r3=-1.2,r4=8.8,&end
#
 &rst  iat=225,227,228,247,r1=-31.3,r2=-21.3,r3=-16.3,r4=-6.3,&end
 &rst  iat=227,228,247,245,r1=20.7,r2=30.7,r3=35.7,r4=45.7,&end
 &rst  iat=228,247,245,225,r1=-46.0,r2=-36.0,r3=-31.0,r4=-21.0,&end
 &rst  iat=247,245,225,227,r1=11.9,r2=21.9,r3=26.9,r4=36.9,&end
 &rst  iat=245,225,227,228,r1=-16.2,r2=-6.2,r3=-1.2,r4=8.8,&end

# sugar torsion T3,T9
 &rst  iat=69,71,72,90,r1=-33.4,r2=-23.4,r3=-18.4,r4=-8.4,&end
 &rst  iat=71,72,90,88,r1=21.3,r2=31.3,r3=36.3,r4=46.3,&end
 &rst  iat=72,90,88,69,r1=-45.2,r2=-35.2,r3=-30.2,r4=-20.2,&end
 &rst  iat=90,88,69,71,r1=9.6,r2=19.6,r3=24.6,r4=34.6,&end
 &rst  iat=88,69,71,72,r1=-13.4,r2=-3.4,r3=1.6,r4=11.6,&end
#
 &rst  iat=258,260,261,279,r1=-33.4,r2=-23.4,r3=-18.4,r4=-8.4,&end
 &rst  iat=260,261,279,277,r1=21.3,r2=31.3,r3=36.3,r4=46.3,&end
 &rst  iat=261,279,277,258,r1=-45.2,r2=-35.2,r3=-30.2,r4=-20.2,&end
 &rst  iat=279,277,258,260,r1=9.6,r2=19.6,r3=24.6,r4=34.6,&end
 &rst  iat=277,258,260,261,r1=-13.4,r2=-3.4,r3=1.6,r4=11.6,&end

# sugar torsion A4,A10
 &rst  iat=101,103,104,122,r1=-33.0,r2=-23.0,r3=-18.0,r4=-8.0,&end
 &rst  iat=103,104,122,120,r1=22.0,r2=32.0,r3=37.0,r4=47.0,&end
 &rst  iat=104,122,120,101,r1=-46.6,r2=-36.6,r3=-31.6,r4=-21.6,&end
 &rst  iat=122,120,101,103,r1=11.4,r2=21.4,r3=26.4,r4=36.4,&end
 &rst  iat=120,101,103,104,r1=-14.9,r2=-4.9,r3=0.1,r4=11.1,&end
#
 &rst  iat=290,292,293,311,r1=-33.0,r2=-23.0,r3=-18.0,r4=-8.0,&end
 &rst  iat=292,293,311,309,r1=22.0,r2=32.0,r3=37.0,r4=47.0,&end
 &rst  iat=293,311,309,290,r1=-46.6,r2=-36.6,r3=-31.6,r4=-21.6,&end
 &rst  iat=311,309,290,292,r1=11.4,r2=21.4,r3=26.4,r4=36.4,&end
 &rst  iat=309,290,292,293,r1=-14.9,r2=-4.9,r3=0.1,r4=11.1,&end

# sugar torsion C5,C11
 &rst  iat=133,135,136,152,r1=-35.4,r2=-25.4,r3=-20.4,r4=-10.4,&end
 &rst  iat=135,136,152,150,r1=23.0,r2=33.0,r3=38.0,r4=48.0,&end
 &rst  iat=136,152,150,133,r1=-46.0,r2=-36.0,r3=-31.0,r4=-21.0,&end
 &rst  iat=152,150,133,135,r1=9.2,r2=19.2,r3=24.2,r4=34.2,&end
 &rst  iat=150,133,135,136,r1=-12.0,r2=-2.0,r3=3.0,r4=13.0,&end
#
 &rst  iat=322,324,325,341,r1=-35.4,r2=-25.4,r3=-20.4,r4=-10.4,&end
 &rst  iat=324,325,341,339,r1=23.0,r2=33.0,r3=38.0,r4=48.0,&end
 &rst  iat=325,341,339,322,r1=-46.0,r2=-36.0,r3=-31.0,r4=-21.0,&end
 &rst  iat=341,339,322,324,r1=9.2,r2=19.2,r3=24.2,r4=34.2,&end
 &rst  iat=339,322,324,325,r1=-12.0,r2=-2.0,r3=3.0,r4=13.0,&end

# sugar torsion G6,G12
 &rst  iat=163,165,166,185,r1=-27.7,r2=-17.7,r3=-12.7,r4=-2.7,&end
 &rst  iat=165,166,185,183,r1=18.1,r2=28.1,r3=33.1,r4=43.1,&end
 &rst  iat=166,185,183,163,r1=-45.4,r2=-35.4,r3=-30.4,r4=-20.4,&end
 &rst  iat=185,183,163,165,r1=13.3,r2=23.3,r3=28.3,r4=38.3,&end
 &rst  iat=183,163,165,166,r1=-19.4,r2=-9.4,r3=-4.4,r4=5.6,&end
#
 &rst  iat=352,354,355,374,r1=-27.7,r2=-17.7,r3=-12.7,r4=-2.7,&end
 &rst  iat=354,355,374,372,r1=18.1,r2=28.1,r3=33.1,r4=43.1,&end
 &rst  iat=355,374,372,352,r1=-45.4,r2=-35.4,r3=-30.4,r4=-20.4,&end
 &rst  iat=374,372,352,354,r1=13.3,r2=23.3,r3=28.3,r4=38.3,&end
 &rst  iat=372,352,354,355,r1=-19.4,r2=-9.4,r3=-4.4,r4=5.6,&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 T3-A10
 &rst iat=84,304,-1,-1,r1=0,r2=2.72,r3=2.92,r4=3.22,&end
 &rst iat=83,301,-1,-1,r1=0,r2=2.85,r3=3.05,r4=3.35,&end
# H-bond distance A4-T9
 &rst iat=115,273,-1,-1,r1=0,r2=2.72,r3=2.92,r4=3.22,&end
 &rst iat=112,272,-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 T3-A10
 &rst iat=84,85,304,-1,r2=170,r3=190,&end
 &rst iat=83,302,301,-1,r2=170,r3=190,&end
# H-bond angle A4-T9
 &rst iat=115,274,273,-1,r2=170,r3=190,&end
 &rst iat=112,113,272,-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


# backbone torsion; belta and epsilon (can be determined from HSQC expt.)
# C4'-C5'-O5'-P; C4'-C3'-O3'-Pn+1; H3'-C3'-O3'-Pn+1
#
# from C1 and C7; C3'
 &rst  iat=24,23,28,29,r1=-48.5,r2=-38.5,r3=-33.5,r4=-23.5,
       rk2=50,rk3=50,&end
 &rst  iat=6,23,28,29,r1=-171.7,r2=-161.7,r3=-156.7,r4=-146.7,&end
 &rst  iat=213,212,217,218,r1=-48.5,r2=-38.5,r3=-33.5,r4=-23.5,&end
 &rst  iat=195,212,217,218,r1=-171.7,r2=-161.7,r3=-156.7,r4=-146.7,&end
#
# from G2 and G8; C4' and C3'
 &rst  iat=29,32,33,36,r1=-192.5,r2=-182.5,r3=-177.5,r4=-167.5,&end
 &rst  iat=36,56,61,62,r1=-192.5,r2=-182.5,r3=-177.5,r4=-167.5,&end
 &rst  iat=57,56,61,62,r1=-73.4,r2=-63.4,r3=-58.4,r4=-48.4,&end
 &rst  iat=218,221,222,225,r1=-192.5,r2=-182.5,r3=-177.5,r4=-167.5,&end
 &rst  iat=225,245,250,251,r1=-192.5,r2=-182.5,r3=-177.5,r4=-167.5,&end
 &rst  iat=246,245,250,251,r1=-73.4,r2=-63.4,r3=-58.4,r4=-48.4,&end
#
# from T3 and T9; C4' and C3'
 &rst  iat=62,65,66,69,r1=151.0,r2=161.0,r3=166.0,r4=176.0,&end
 &rst  iat=69,88,93,94,r1=-176.0,r2=-166.0,r3=-161.0,r4=-151.0,&end
 &rst  iat=89,88,93,94,r1=-58.2,r2=-48.2,r3=-43.2,r4=-33.2,&end
 &rst  iat=251,254,255,258,r1=151.0,r2=161.0,r3=166.0,r4=176.0,&end
 &rst  iat=258,277,282,283,r1=-176.0,r2=-166.0,r3=-161.0,r4=-151.0,&end
 &rst  iat=278,277,282,283,r1=-58.2,r2=-48.2,r3=-43.2,r4=-33.2,&end
#
# from A4 and A10; C4' and C3'
 &rst  iat=94,97,98,101,r1=-192.5,r2=-182.5,r3=-177.5,r4=-167.5,&end
 &rst  iat=101,120,125,126,r1=-192.5,r2=-182.5,r3=-177.5,r4=-167.5,&end
 &rst  iat=121,120,125,126,r1=-72.3,r2=-62.3,r3=-57.3,r4=-47.3,&end
 &rst  iat=283,286,287,290,r1=-192.5,r2=-182.5,r3=-177.5,r4=-167.5,&end
 &rst  iat=290,309,314,315,r1=-192.5,r2=-182.5,r3=-177.5,r4=-167.5,&end
 &rst  iat=310,309,314,315,r1=-72.3,r2=-62.3,r3=-57.3,r4=-47.3,&end
#
# from C5 and C11; C4' and C3'
 &rst  iat=126,129,130,133,r1=161.3,r2=171.3,r3=176.3,r4=186.3,
       rk2=50,rk3=50,&end
 &rst  iat=133,150,155,156,r1=-186.3,r2=-176.3,r3=-171.3,r4=-161.3,
       rk2=50,rk3=50,&end
 &rst  iat=151,150,155,156,r1=-61.5,r2=-51.5,r3=-46.5,r4=-36.5,&end
 &rst  iat=315,318,319,322,r1=161.3,r2=171.3,r3=176.3,r4=186.3,
       rk2=50,rk3=50,&end
 &rst  iat=322,339,344,345,r1=-186.3,r2=-176.3,r3=-171.3,r4=-161.3,
       rk2=50,rk3=50,&end
 &rst  iat=340,339,344,345,r1=-61.5,r2=-51.5,r3=-46.5,r4=-36.5,&end
#
# from G6 and G12; C4'
 &rst  iat=156,159,160,163,r1=-171.6,r2=-161.1,r3=-156.6,r4=-146.6,
       rk2=50,rk3=50,&end
 &rst  iat=345,348,349,352,r1=-171.6,r2=-161.1,r3=-156.6,r4=-146.6,
       rk2=50,rk3=50,&end



  Entry H atom name         Submitted Coord H atom name
    1   1H5*    C   1           H5'        C   1   1.527 -10.269 -10.269
    2   2H5*    C   1           H5'        C   1   0.654  -8.725  -8.725
    3    H4*    C   1           H4'        C   1   3.621  -9.072  -9.072
    4    H3*    C   1           H3'        C   1   2.486  -9.032  -9.032
    5   1H2*    C   1           H2'        C   1   3.621  -6.384  -6.384
    6   2H2*    C   1           H2'        C   1   1.837  -6.732  -6.732
    7    H1*    C   1           H1'        C   1   4.094  -6.000  -6.000
    8   1H4     C   1           H41        C   1  -1.417  -2.136  -2.136
    9   2H4     C   1           H42        C   1  -0.049  -1.049  -1.049
   10    H5     C   1           H5         C   1  -1.195  -4.573  -4.573
   11    H6     C   1           H6         C   1   0.428  -6.392  -6.392
   12    H5T    C   1           H5'        C   1   1.204  -8.507  -8.507
   13   1H5*    G   2           H5'        G   2   7.166  -7.372  -7.372
   14   2H5*    G   2           H5'        G   2   7.871  -8.293  -8.293
   15    H4*    G   2           H4'        G   2   8.652  -5.887  -5.887
   16    H3*    G   2           H3'        G   2   7.942  -7.218  -7.218
   17   1H2*    G   2           H2'        G   2   6.793  -5.044  -5.044
   18   2H2*    G   2           H2'        G   2   5.777  -6.104  -6.104
   19    H1*    G   2           H1'        G   2   6.958  -3.654  -3.654
   20    H8     G   2           H8         G   2   4.058  -6.243  -6.243
   21    H1     G   2           H1         G   2   2.125  -0.252  -0.252
   22   1H2     G   2           H21        G   2   5.508   0.521   0.521
   23   2H2     G   2           H22        G   2   3.915   1.173   1.173
   24   1H5*    T   3           H5'        T   3   8.990  -2.824  -2.824
   25   2H5*    T   3           H5'        T   3   9.991  -2.338  -2.338
   26    H4*    T   3           H4'        T   3   8.286  -0.742  -0.742
   27    H3*    T   3           H3'        T   3   8.438  -1.734  -1.734
   28   1H2*    T   3           H2'        T   3   5.820  -0.799  -0.799
   29   2H2*    T   3           H2'        T   3   6.061  -2.420  -2.420
   30    H1*    T   3           H1'        T   3   5.830   0.014   0.014
   31    H3     T   3           H3         T   3   1.372  -0.971  -0.971
   32   1H5M    T   3           H          T   3   4.150  -5.533  -5.533
   33   2H5M    T   3           H          T   3   2.696  -5.147  -5.147
   34   3H5M    T   3           H          T   3   2.540  -5.636  -5.636
   35    H6     T   3           H6         T   3   5.379  -3.407  -3.407
   36   1H5*    A   4           H5'        A   4   7.249   2.727   2.727
   37   2H5*    A   4           H5'        A   4   8.102   3.790   3.790
   38    H4*    A   4           H4'        A   4   5.929   4.829   4.829
   39    H3*    A   4           H3'        A   4   6.766   4.763   4.763
   40   1H2*    A   4           H2'        A   4   4.221   4.139   4.139
   41   2H2*    A   4           H2'        A   4   5.387   2.947   2.947
   42    H1*    A   4           H1'        A   4   3.241   3.991   3.991
   43    H8     A   4           H8         A   4   4.983   1.044   1.044
   44   1H6     A   4           H61        A   4   1.579  -2.360  -2.360
   45   2H6     A   4           H62        A   4  -0.015  -2.301  -2.301
   46    H2     A   4           H2         A   4  -0.755   2.098   2.098
   47   1H5*    C   5           H5'        C   5   2.673   6.938   6.938
   48   2H5*    C   5           H5'        C   5   2.465   8.338   8.338
   49    H4*    C   5           H4'        C   5   0.385   7.460   7.460
   50    H3*    C   5           H3'        C   5   1.023   7.635   7.635
   51   1H2*    C   5           H2'        C   5  -1.015   5.836   5.836
   52   2H2*    C   5           H2'        C   5   0.664   5.589   5.589
   53    H1*    C   5           H1'        C   5  -1.266   5.298   5.298
   54   1H4     C   5           H41        C   5   1.607  -0.545  -0.545
   55   2H4     C   5           H42        C   5  -0.017  -0.941  -0.941
   56    H5     C   5           H5         C   5   2.326   1.720   1.720
   57    H6     C   5           H6         C   5   1.774   4.136   4.136
   58   1H5*    G   6           H5'        G   6  -3.776   7.159   7.159
   59   2H5*    G   6           H5'        G   6  -4.296   8.689   8.689
   60    H4*    G   6           H4'        G   6  -5.996   7.038   7.038
   61    H3*    G   6           H3'        G   6  -4.775   8.416   8.416
   62   1H2*    G   6           H2'        G   6  -5.300   6.245   6.245
   63   2H2*    G   6           H2'        G   6  -3.816   6.859   6.859
   64    H1*    G   6           H1'        G   6  -5.753   4.705   4.705
   65    H8     G   6           H8         G   6  -2.205   5.850   5.850
   66    H1     G   6           H1         G   6  -2.575  -0.493  -0.493
   67   1H2     G   6           H21        G   6  -5.961   0.299   0.299
   68   2H2     G   6           H22        G   6  -4.787  -0.990  -0.990
   69   1H5*    C   7           H5'        C   7  -2.177  -8.357  -8.357
   70   2H5*    C   7           H5'        C   7  -2.838  -8.688  -8.688
   71    H4*    C   7           H4'        C   7  -5.140  -8.107  -8.107
   72    H3*    C   7           H3'        C   7  -4.017  -8.339  -8.339
   73   1H2*    C   7           H2'        C   7  -4.670  -5.535  -5.535
   74   2H2*    C   7           H2'        C   7  -2.977  -6.196  -6.196
   75    H1*    C   7           H1'        C   7  -5.068  -5.025  -5.025
   76   1H4     C   7           H41        C   7   1.039  -2.185  -2.185
   77   2H4     C   7           H42        C   7  -0.116  -0.877  -0.877
   78    H5     C   7           H5         C   7   0.390  -4.550  -4.550
   79    H6     C   7           H6         C   7  -1.529  -6.058  -6.058
   80    H5T    C   7           H5'        C   7  -4.159 -10.286 -10.286
   81   1H5*    G   8           H5'        G   8  -8.338  -5.891  -5.891
   82   2H5*    G   8           H5'        G   8  -9.188  -6.709  -6.709
   83    H4*    G   8           H4'        G   8  -9.537  -4.202  -4.202
   84    H3*    G   8           H3'        G   8  -9.064  -5.695  -5.695
   85   1H2*    G   8           H2'        G   8  -7.551  -3.780  -3.780
   86   2H2*    G   8           H2'        G   8  -6.737  -4.982  -4.982
   87    H1*    G   8           H1'        G   8  -7.476  -2.335  -2.335
   88    H8     G   8           H8         G   8  -5.073  -5.386  -5.386
   89    H1     G   8           H1         G   8  -2.126   0.205   0.205
   90   1H2     G   8           H21        G   8  -5.321   1.540   1.540
   91   2H2     G   8           H22        G   8  -3.640   1.913   1.913
   92   1H5*    T   9           H5'        T   9  -9.332  -1.193  -1.193
   93   2H5*    T   9           H5'        T   9 -10.232  -0.574  -0.574
   94    H4*    T   9           H4'        T   9  -8.277   0.713   0.713
   95    H3*    T   9           H3'        T   9  -8.594  -0.307  -0.307
   96   1H2*    T   9           H2'        T   9  -5.853   0.159   0.159
   97   2H2*    T   9           H2'        T   9  -6.369  -1.388  -1.388
   98    H1*    T   9           H1'        T   9  -5.728   1.015   1.015
   99    H3     T   9           H3         T   9  -1.506  -0.699  -0.699
  100   1H5M    T   9           H          T   9  -3.459  -5.102  -5.102
  101   2H5M    T   9           H          T   9  -5.027  -4.743  -4.743
  102   3H5M    T   9           H          T   9  -3.529  -4.638  -4.638
  103    H6     T   9           H6         T   9  -5.872  -2.433  -2.433
  104   1H5*    A  10           H5'        A  10  -6.670   3.931   3.931
  105   2H5*    A  10           H5'        A  10  -7.325   5.086   5.086
  106    H4*    A  10           H4'        A  10  -5.010   5.765   5.765
  107    H3*    A  10           H3'        A  10  -5.833   5.765   5.765
  108   1H2*    A  10           H2'        A  10  -3.426   4.686   4.686
  109   2H2*    A  10           H2'        A  10  -4.781   3.723   3.723
  110    H1*    A  10           H1'        A  10  -2.499   4.438   4.438
  111    H8     A  10           H8         A  10  -4.716   1.794   1.794
  112   1H6     A  10           H61        A  10  -1.946  -2.111  -2.111
  113   2H6     A  10           H62        A  10  -0.366  -2.309  -2.309
  114    H2     A  10           H2         A  10   1.117   1.919   1.919
  115   1H5*    C  11           H5'        C  11  -1.437   7.252   7.252
  116   2H5*    C  11           H5'        C  11  -0.991   8.564   8.564
  117    H4*    C  11           H4'        C  11   0.909   7.360   7.360
  118    H3*    C  11           H3'        C  11   0.323   7.578   7.578
  119   1H2*    C  11           H2'        C  11   2.015   5.439   5.439
  120   2H2*    C  11           H2'        C  11   0.319   5.483   5.483
  121    H1*    C  11           H1'        C  11   2.164   4.915   4.915
  122   1H4     C  11           H41        C  11  -1.688  -0.373  -0.373
  123   2H4     C  11           H42        C  11  -0.157  -1.034  -1.034
  124    H5     C  11           H5         C  11  -1.997   1.976   1.976
  125    H6     C  11           H6         C  11  -1.030   4.269   4.269
  126   1H5*    G  12           H5'        G  12   4.961   6.283   6.283
  127   2H5*    G  12           H5'        G  12   5.745   7.681   7.681
  128    H4*    G  12           H4'        G  12   7.128   5.747   5.747
  129    H3*    G  12           H3'        G  12   6.174   7.272   7.272
  130   1H2*    G  12           H2'        G  12   6.314   5.008   5.008
  131   2H2*    G  12           H2'        G  12   4.960   5.881   5.881
  132    H1*    G  12           H1'        G  12   6.485   3.448   3.448
  133    H8     G  12           H8         G  12   3.194   5.186   5.186
  134    H1     G  12           H1         G  12   2.442  -1.098  -1.098
  135   1H2     G  12           H21        G  12   5.913  -0.901  -0.901
  136   2H2     G  12           H22        G  12   4.531  -1.966  -1.966