NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)

image mrblock_id pdb_id cing stage position program type subtype subsubtype
476129 1buf cing 1-original 1 AMBER distance NOE simple


# d(CAATTG)2
# distance constraint number   1
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 0.011, r2 = 4.211, r3 = 4.386, r4 = 6.386,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number   2
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.020, r2 = 3.020, r3 = 3.220, r4 = 5.220,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number   3
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.003, r2 = 3.503, r3 = 3.690, r4 = 5.690,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number   4
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.092, r2 = 2.492, r3 = 2.592, r4 = 4.592,
       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 = 0.085, r2 = 2.585, r3 = 2.685, r4 = 4.685,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number   6
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.067, r2 = 2.567, r3 = 2.667, r4 = 4.667,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number   7
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.029, r2 = 2.829, r3 = 3.217, r4 = 5.217,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number   8
 &rst  iat =  4,  2, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.093, r2 = 3.393, r3 = 3.597, r4 = 5.597,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number   9
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.005, r2 = 2.705, r3 = 2.805, r4 = 4.805,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  10
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 0.051, r2 = 3.851, r3 = 3.959, r4 = 5.959,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  11
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.037, r2 = 2.637, r3 = 3.057, r4 = 5.057,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  12
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.035, r2 = 2.235, r3 = 2.335, r4 = 4.335,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  13
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.070, r2 = 2.370, r3 = 2.507, r4 = 4.507,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  14
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 0.092, r2 = 3.092, r3 = 3.192, r4 = 5.192,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  15
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.003, r2 = 2.903, r3 = 3.003, r4 = 5.003,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  16
 &rst  iat =  6,  4, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.027, r2 = 2.927, r3 = 3.213, r4 = 5.213,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  17
 &rst  iat =  6,  4, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.042, r2 = 2.742, r3 = 3.468, r4 = 5.468,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  18
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.007, r2 = 3.507, r3 = 3.653, r4 = 5.653,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  19
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.046, r2 = 2.746, r3 = 2.857, r4 = 4.857,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  20
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.049, r2 = 2.649, r3 = 2.857, r4 = 4.857,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  21
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.085, r2 = 2.085, r3 = 2.185, r4 = 4.185,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  22
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.073, r2 = 2.173, r3 = 2.273, r4 = 4.273,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  23
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.030, r2 = 2.330, r3 = 2.430, r4 = 4.430,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  24
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.070, r2 = 2.770, r3 = 2.970, r4 = 4.970,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  25
 &rst  iat =  8,  6, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 0.017, r2 = 2.817, r3 = 2.953, r4 = 4.953,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  26
 &rst  iat =  8,  6, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.073, r2 = 2.373, r3 = 2.473, r4 = 4.473,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  27
 &rst  iat = 109 ,  90,
       r1 = 0.022, r2 = 3.422, r3 = 4.044, r4 = 6.044,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  28
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.065, r2 = 2.465, r3 = 2.665, r4 = 4.665,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  29
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.067, r2 = 3.267, r3 = 3.699, r4 = 5.699,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  30
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.045, r2 = 2.045, r3 = 2.145, r4 = 4.145,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  31
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.072, r2 = 2.072, r3 = 2.172, r4 = 4.172,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  32
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.054, r2 = 3.054, r3 = 3.436, r4 = 5.436,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  33
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.064, r2 = 2.664, r3 = 2.873, r4 = 4.873,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  34
 &rst  iat = 10,  8, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.007, r2 = 2.407, r3 = 2.507, r4 = 4.507,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  35
# distance constraint number  36
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.015, r2 = 2.215, r3 = 2.315, r4 = 4.315,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  37
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.019, r2 = 2.619, r3 = 2.994, r4 = 4.994,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  38
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.076, r2 = 3.076, r3 = 3.200, r4 = 5.200,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  39
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.068, r2 = 2.868, r3 = 2.968, r4 = 4.968,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  40
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.000, r2 = 2.800, r3 = 2.900, r4 = 4.900,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  41
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.052, r2 = 3.152, r3 = 3.395, r4 = 5.395,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  42
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.058, r2 = 2.358, r3 = 2.458, r4 = 4.458,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  43
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.008, r2 = 2.408, r3 = 2.508, r4 = 4.508,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  44
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.078, r2 = 2.178, r3 = 2.278, r4 = 4.278,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  45
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.097, r2 = 2.497, r3 = 2.663, r4 = 4.663,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  46
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 0.011, r2 = 4.211, r3 = 4.386, r4 = 6.386,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number  47
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.020, r2 = 3.020, r3 = 3.220, r4 = 5.220,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  48
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.003, r2 = 3.503, r3 = 3.690, r4 = 5.690,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  49
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.092, r2 = 2.492, r3 = 2.592, r4 = 4.592,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  50
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.085, r2 = 2.585, r3 = 2.685, r4 = 4.685,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  51
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.067, r2 = 2.567, r3 = 2.667, r4 = 4.667,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  52
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.029, r2 = 2.829, r3 = 3.217, r4 = 5.217,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  53
 &rst  iat = 17, 15, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.093, r2 = 3.393, r3 = 3.597, r4 = 5.597,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  54
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.005, r2 = 2.705, r3 = 2.805, r4 = 4.805,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  55
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 0.051, r2 = 3.851, r3 = 3.959, r4 = 5.959,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  56
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.037, r2 = 2.637, r3 = 3.057, r4 = 5.057,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  57
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.035, r2 = 2.235, r3 = 2.335, r4 = 4.335,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  58
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.070, r2 = 2.370, r3 = 2.507, r4 = 4.507,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  59
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 0.092, r2 = 3.092, r3 = 3.192, r4 = 5.192,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  60
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.003, r2 = 2.903, r3 = 3.003, r4 = 5.003,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  61
 &rst  iat = 19, 17, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.027, r2 = 2.927, r3 = 3.213, r4 = 5.213,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  62
 &rst  iat = 19, 17, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.042, r2 = 2.742, r3 = 3.468, r4 = 5.468,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  63
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.007, r2 = 3.507, r3 = 3.653, r4 = 5.653,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  64
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.046, r2 = 2.746, r3 = 2.857, r4 = 4.857,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  65
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.049, r2 = 2.649, r3 = 2.857, r4 = 4.857,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  66
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.085, r2 = 2.085, r3 = 2.185, r4 = 4.185,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  67
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.073, r2 = 2.173, r3 = 2.273, r4 = 4.273,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  68
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.030, r2 = 2.330, r3 = 2.430, r4 = 4.430,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  69
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.070, r2 = 2.770, r3 = 2.970, r4 = 4.970,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  70
 &rst  iat = 21, 19, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 0.017, r2 = 2.817, r3 = 2.953, r4 = 4.953,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  71
 &rst  iat = 21, 19, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.073, r2 = 2.373, r3 = 2.473, r4 = 4.473,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  72
 &rst  iat = 299 , 280,
       r1 = 0.025, r2 = 3.425, r3 = 4.045, r4 = 6.045,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  73
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.065, r2 = 2.465, r3 = 2.665, r4 = 4.665,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  74
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.067, r2 = 3.267, r3 = 3.699, r4 = 5.699,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  75
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.045, r2 = 2.045, r3 = 2.145, r4 = 4.145,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  76
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.072, r2 = 2.072, r3 = 2.172, r4 = 4.172,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  77
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.054, r2 = 3.054, r3 = 3.436, r4 = 5.436,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  78
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.064, r2 = 2.664, r3 = 2.873, r4 = 4.873,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  79
 &rst  iat = 23, 21, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.007, r2 = 2.407, r3 = 2.507, r4 = 4.507,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  80
# distance constraint number  81
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.015, r2 = 2.215, r3 = 2.315, r4 = 4.315,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  82
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.019, r2 = 2.619, r3 = 2.994, r4 = 4.994,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  83
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.076, r2 = 3.076, r3 = 3.200, r4 = 5.200,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  84
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.068, r2 = 2.868, r3 = 2.968, r4 = 4.968,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  85
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.000, r2 = 2.800, r3 = 2.900, r4 = 4.900,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  86
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.052, r2 = 3.152, r3 = 3.395, r4 = 5.395,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  87
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.058, r2 = 2.358, r3 = 2.458, r4 = 4.458,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  88
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.008, r2 = 2.408, r3 = 2.508, r4 = 4.508,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  89
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.078, r2 = 2.178, r3 = 2.278, r4 = 4.278,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  90
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.097, r2 = 2.497, r3 = 2.663, r4 = 4.663,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  91
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.009, r2 = 3.109, r3 = 3.216, r4 = 5.216,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  92
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.069, r2 = 3.369, r3 = 3.526, r4 = 5.526,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  93
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.045, r2 = 4.045, r3 = 4.245, r4 = 6.245,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number  94
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.032, r2 = 3.432, r3 = 3.653, r4 = 5.653,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  95
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.034, r2 = 3.234, r3 = 3.596, r4 = 5.596,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  96
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.023, r2 = 3.823, r3 = 5.237, r4 = 7.237,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number  97
 &rst  iat =  4,  2, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 0.049, r2 = 3.849, r3 = 4.041, r4 = 6.041,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number  98
 &rst  iat =  4,  2, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.005, r2 = 3.505, r3 = 3.605, r4 = 5.605,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  99
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.078, r2 = 3.678, r3 = 3.778, r4 = 5.778,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 100
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.015, r2 = 3.915, r3 = 4.015, r4 = 6.015,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 101
 &rst  iat =  8,  6, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 0.062, r2 = 3.662, r3 = 3.943, r4 = 5.943,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 102
 &rst  iat =  8,  6, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.083, r2 = 3.383, r3 = 3.483, r4 = 5.483,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 103
 &rst  iat =  8,  6, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
       r1 = 0.008, r2 = 4.108, r3 = 4.237, r4 = 6.237,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 104
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 0.027, r2 = 3.727, r3 = 3.838, r4 = 5.838,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 105
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.058, r2 = 3.358, r3 = 3.767, r4 = 5.767,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 106
 &rst  iat = 109 ,  72,
       r1 = 0.098, r2 = 4.798, r3 = 5.367, r4 = 7.367,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 107
 &rst  iat = 109 ,  88,
       r1 = 0.068, r2 = 4.268, r3 = 4.867, r4 = 6.867,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 108
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.019, r2 = 3.319, r3 = 3.561, r4 = 5.561,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 109
# distance constraint number 110
# distance constraint number 111
 &rst  iat = 141 , 120,
       r1 = 0.038, r2 = 4.138, r3 = 4.642, r4 = 6.642,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 112
 &rst  iat = 141 , 123,
       r1 = 0.041, r2 = 3.541, r3 = 4.439, r4 = 6.439,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 113
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.082, r2 = 3.382, r3 = 3.753, r4 = 5.753,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 114
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.005, r2 = 2.205, r3 = 2.405, r4 = 4.405,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 115
 &rst  iat = 12, 10, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.005, r2 = 3.805, r3 = 3.905, r4 = 5.905,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 116
 &rst  iat = 12, 10, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.029, r2 = 3.729, r3 = 4.216, r4 = 6.216,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 117
 &rst  iat = 12, 10, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.015, r2 = 3.215, r3 = 3.315, r4 = 5.315,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 118
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.085, r2 = 3.685, r3 = 3.785, r4 = 5.785,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 119
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.028, r2 = 3.728, r3 = 3.987, r4 = 5.987,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 120
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 0.069, r2 = 3.369, r3 = 3.521, r4 = 5.521,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 121
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 0.061, r2 = 3.661, r3 = 5.094, r4 = 7.094,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 122
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.009, r2 = 3.109, r3 = 3.216, r4 = 5.216,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 123
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.069, r2 = 3.369, r3 = 3.526, r4 = 5.526,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 124
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.045, r2 = 4.045, r3 = 4.245, r4 = 6.245,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 125
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.032, r2 = 3.432, r3 = 3.653, r4 = 5.653,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 126
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.034, r2 = 3.234, r3 = 3.596, r4 = 5.596,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 127
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.023, r2 = 3.823, r3 = 5.237, r4 = 7.237,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 128
 &rst  iat = 17, 15, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 0.049, r2 = 3.849, r3 = 4.041, r4 = 6.041,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 129
 &rst  iat = 17, 15, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.005, r2 = 3.505, r3 = 3.605, r4 = 5.605,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 130
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.078, r2 = 3.678, r3 = 3.778, r4 = 5.778,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 131
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.015, r2 = 3.915, r3 = 4.015, r4 = 6.015,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 132
 &rst  iat = 21, 19, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 0.062, r2 = 3.662, r3 = 3.943, r4 = 5.943,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 133
 &rst  iat = 21, 19, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.083, r2 = 3.383, r3 = 3.483, r4 = 5.483,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 134
 &rst  iat = 21, 19, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
       r1 = 0.008, r2 = 4.108, r3 = 4.237, r4 = 6.237,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 135
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 0.027, r2 = 3.727, r3 = 3.838, r4 = 5.838,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 136
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.058, r2 = 3.358, r3 = 3.767, r4 = 5.767,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 137
 &rst  iat = 299 , 262,
       r1 = 0.098, r2 = 4.798, r3 = 5.367, r4 = 7.367,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 138
 &rst  iat = 299 , 278,
       r1 = 0.068, r2 = 4.268, r3 = 4.867, r4 = 6.867,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 139
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.019, r2 = 3.319, r3 = 3.561, r4 = 5.561,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 140
# distance constraint number 141
# distance constraint number 142
 &rst  iat = 331 , 310,
       r1 = 0.036, r2 = 4.136, r3 = 4.639, r4 = 6.639,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 143
 &rst  iat = 331 , 313,
       r1 = 0.041, r2 = 3.541, r3 = 4.439, r4 = 6.439,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 144
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.082, r2 = 3.382, r3 = 3.753, r4 = 5.753,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 145
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.005, r2 = 2.205, r3 = 2.405, r4 = 4.405,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 146
 &rst  iat = 25, 23, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.005, r2 = 3.805, r3 = 3.905, r4 = 5.905,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 147
 &rst  iat = 25, 23, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.029, r2 = 3.729, r3 = 4.216, r4 = 6.216,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 148
 &rst  iat = 25, 23, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.015, r2 = 3.215, r3 = 3.315, r4 = 5.315,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 149
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.085, r2 = 3.685, r3 = 3.785, r4 = 5.785,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 150
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.028, r2 = 3.728, r3 = 3.987, r4 = 5.987,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 151
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 0.069, r2 = 3.369, r3 = 3.521, r4 = 5.521,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 152
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 0.061, r2 = 3.661, r3 = 5.094, r4 = 7.094,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 153
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
       r1 = 0.040, r2 = 4.640, r3 = 4.840, r4 = 6.840,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 154
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
       r1 = 0.000, r2 = 4.300, r3 = 4.500, r4 = 6.500,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 155
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.052, r2 = 3.752, r3 = 4.422, r4 = 6.422,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 156
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.015, r2 = 3.715, r3 = 3.915, r4 = 5.915,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 157
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.035, r2 = 3.335, r3 = 3.535, r4 = 5.535,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 158
 &rst  iat = 10,  8, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
       r1 = 0.050, r2 = 2.750, r3 = 2.950, r4 = 4.950,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 159
 &rst  iat = 141 , 104,
       r1 = 0.090, r2 = 4.390, r3 = 4.990, r4 = 6.990,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 160
 &rst  iat = 12, 10, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 0.015, r2 = 4.215, r3 = 4.415, r4 = 6.415,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 161
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
       r1 = 0.055, r2 = 4.955, r3 = 5.155, r4 = 7.155,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 162
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.055, r2 = 3.855, r3 = 4.055, r4 = 6.055,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 163
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.085, r2 = 3.785, r3 = 3.985, r4 = 5.985,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 164
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
       r1 = 0.040, r2 = 4.640, r3 = 4.840, r4 = 6.840,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 165
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
       r1 = 0.000, r2 = 4.300, r3 = 4.500, r4 = 6.500,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 166
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.052, r2 = 3.752, r3 = 4.422, r4 = 6.422,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 167
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.015, r2 = 3.715, r3 = 3.915, r4 = 5.915,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 168
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.035, r2 = 3.335, r3 = 3.535, r4 = 5.535,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 169
 &rst  iat = 23, 21, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
       r1 = 0.050, r2 = 2.750, r3 = 2.950, r4 = 4.950,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 170
 &rst  iat = 331 , 294,
       r1 = 0.090, r2 = 4.390, r3 = 4.990, r4 = 6.990,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 171
 &rst  iat = 25, 23, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 0.015, r2 = 4.215, r3 = 4.415, r4 = 6.415,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 172
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
       r1 = 0.055, r2 = 4.955, r3 = 5.155, r4 = 7.155,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 173
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.055, r2 = 3.855, r3 = 4.055, r4 = 6.055,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 174
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.085, r2 = 3.785, r3 = 3.985, r4 = 5.985,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 175
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.090, r2 = 4.090, r3 = 4.490, r4 = 6.490,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 176
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.090, r2 = 4.090, r3 = 4.490, r4 = 6.490,
       rk2 =10.000, rk3 =10.000, &end



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