NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | position | program | type | subtype | subsubtype |
|
|
13399 |
1uqa   |
cing | 1-original | 1 | AMBER | distance | NOE | simple |
# 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
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