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 |
|
|
13429 |
1uqf   |
cing | 1-original | 1 | AMBER | distance | NOE | simple |
# sequence: d(CGGCCG)2
# without these 4 first
&rst iat = 2, 2, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
r1 = 0.082, r2 = 2.982, r3 = 3.122, r4 = 5.122,
rk2 =10.000, rk3 =10.000, &end
&rst iat = 2, 2, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
r1 = 0.015, r2 = 3.715, r3 = 3.938, r4 = 5.938,
rk2 =7.000, rk3 =7.000, &end
&rst iat = 15, 15, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
r1 = 0.082, r2 = 2.982, r3 = 3.122, r4 = 5.122,
rk2 =10.000, rk3 =10.000, &end
&rst iat = 15, 15, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
r1 = 0.015, r2 = 3.715, r3 = 3.938, r4 = 5.938,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 1
&rst iat = 2, 2, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.029, r2 = 3.029, r3 = 3.131, r4 = 5.131,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 2
&rst iat = 2, 2, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
r1 = 0.014, r2 = 3.914, r3 = 4.666, r4 = 6.666,
rk2 =5.000, rk3 =5.000, &end
# distance constraint number 3
# distance constraint number 4
&rst iat = 2, 2, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
r1 = 0.083, r2 = 2.283, r3 = 2.382, r4 = 4.382,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 5
# distance constraint number 6
&rst iat = 2, 2, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
r1 = 0.016, r2 = 2.516, r3 = 2.714, r4 = 4.714,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 7
&rst iat = 2, 2, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.022, r2 = 2.622, r3 = 2.961, r4 = 4.961,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 8
&rst iat = 2, 2, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.087, r2 = 2.687, r3 = 2.823, r4 = 4.823,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 9
&rst iat = 2, 2, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
r1 = 0.037, r2 = 4.137, r3 = 4.238, r4 = 6.238,
rk2 =2.000, rk3 =2.000, &end
# distance constraint number 10
&rst iat = 4, 4, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.045, r2 = 3.145, r3 = 3.358, r4 = 5.358,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 11
&rst iat = 4, 4, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
r1 = 0.018, r2 = 2.418, r3 = 4.909, r4 = 6.909,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 12
&rst iat = 6, 6, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.047, r2 = 2.947, r3 = 3.060, r4 = 5.060,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 13
&rst iat = 6, 6, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
r1 = 0.078, r2 = 2.478, r3 = 2.615, r4 = 4.615,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 14
&rst iat = 6, 6, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
r1 = 0.009, r2 = 3.809, r3 = 4.088, r4 = 6.088,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 15
&rst iat = 6, 6, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.060, r2 = 2.660, r3 = 2.760, r4 = 4.760,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 16
&rst iat = 6, 6, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
r1 = 0.096, r2 = 2.496, r3 = 2.680, r4 = 4.680,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 17
&rst iat = 6, 6, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.077, r2 = 2.177, r3 = 2.326, r4 = 4.326,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 18
&rst iat = 6, 6, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
r1 = 0.027, r2 = 3.827, r3 = 4.213, r4 = 6.213,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 19
&rst iat = 6, 6, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.009, r2 = 2.209, r3 = 2.331, r4 = 4.331,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 20
&rst iat = 6, 6, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
r1 = 0.063, r2 = 2.263, r3 = 2.444, r4 = 4.444,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 21
&rst iat = 8, 6, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
r1 = 0.035, r2 = 2.635, r3 = 9.465, r4 =11.465,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 22
&rst iat = 8, 6, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
r1 = 0.093, r2 = 3.093, r3 = 3.197, r4 = 5.197,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 23
&rst iat = 8, 6, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
r1 = 0.014, r2 = 2.414, r3 = 2.583, r4 = 4.583,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 24
&rst iat = 8, 8, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
r1 = 0.031, r2 = 3.531, r3 = 4.046, r4 = 6.046,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 25
&rst iat = 8, 6, iresid = 1, atnam(1)='H5',atnam(2)='H2''1',
r1 = 0.070, r2 = 3.370, r3 = 3.553, r4 = 5.553,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 26
&rst iat = 8, 6, iresid = 1, atnam(1)='H5',atnam(2)='H2''2',
r1 = 0.003, r2 = 3.003, r3 = 3.103, r4 = 5.103,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 27
&rst iat = 8, 8, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
r1 = 0.069, r2 = 3.269, r3 = 4.185, r4 = 6.185,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 28
&rst iat = 8, 8, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
r1 = 0.000, r2 = 1.917, r3 = 2.080, r4 = 4.080,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 29
&rst iat = 8, 8, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.000, r2 = 1.900, r3 = 2.000, r4 = 4.000,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 30
&rst iat = 8, 8, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
r1 = 0.010, r2 = 3.210, r3 = 3.683, r4 = 5.683,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 31
&rst iat = 8, 8, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.025, r2 = 2.225, r3 = 2.325, r4 = 4.325,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 32
&rst iat = 8, 8, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
r1 = 0.082, r2 = 2.682, r3 = 3.508, r4 = 5.508,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 33
# distance constraint number 34
# distance constraint number 35
&rst iat = 10, 8, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
r1 = 0.084, r2 = 2.584, r3 = 2.876, r4 = 4.876,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 36
&rst iat = 10, 10, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
r1 = 0.057, r2 = 3.657, r3 = 3.793, r4 = 5.793,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 37
&rst iat = 10, 10, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
r1 = 0.084, r2 = 3.184, r3 = 3.346, r4 = 5.346,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 38
&rst iat = 10, 8, iresid = 1, atnam(1)='H5',atnam(2)='H2''2',
r1 = 0.025, r2 = 3.225, r3 = 4.565, r4 = 6.565,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 39
&rst iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
r1 = 0.073, r2 = 3.373, r3 = 3.690, r4 = 5.690,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 40
&rst iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.018, r2 = 3.218, r3 = 3.585, r4 = 5.585,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 41
&rst iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.003, r2 = 2.003, r3 = 2.103, r4 = 4.103,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 42
&rst iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
r1 = 0.034, r2 = 2.834, r3 = 2.941, r4 = 4.941,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 43
&rst iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.037, r2 = 2.237, r3 = 2.337, r4 = 4.337,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 44
&rst iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
r1 = 0.027, r2 = 2.627, r3 = 3.013, r4 = 5.013,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 45
&rst iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
r1 = 0.012, r2 = 3.012, r3 = 3.702, r4 = 5.702,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 46
&rst iat = 12, 12, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.083, r2 = 2.983, r3 = 3.087, r4 = 5.087,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 47
&rst iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
r1 = 0.093, r2 = 2.593, r3 = 2.693, r4 = 4.693,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 48
&rst iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 0.009, r2 = 3.609, r3 = 4.348, r4 = 6.348,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 49
&rst iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
r1 = 0.030, r2 = 3.230, r3 = 3.494, r4 = 5.494,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 50
&rst iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.023, r2 = 3.023, r3 = 3.417, r4 = 5.417,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 51
&rst iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
r1 = 0.050, r2 = 2.650, r3 = 2.834, r4 = 4.834,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 52
&rst iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.041, r2 = 2.341, r3 = 2.466, r4 = 4.466,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 53
&rst iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
r1 = 0.038, r2 = 3.738, r3 = 3.856, r4 = 5.856,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 54
&rst iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.032, r2 = 2.132, r3 = 2.232, r4 = 4.232,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 55
&rst iat = 15, 15, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.029, r2 = 3.029, r3 = 3.131, r4 = 5.131,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 56
&rst iat = 15, 15, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
r1 = 0.014, r2 = 3.914, r3 = 4.666, r4 = 6.666,
rk2 =5.000, rk3 =5.000, &end
# distance constraint number 57
# distance constraint number 58
&rst iat = 15, 15, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
r1 = 0.083, r2 = 2.283, r3 = 2.382, r4 = 4.382,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 59
# distance constraint number 60
&rst iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
r1 = 0.016, r2 = 2.516, r3 = 2.714, r4 = 4.714,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 61
&rst iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.022, r2 = 2.622, r3 = 2.961, r4 = 4.961,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 62
&rst iat = 15, 15, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.087, r2 = 2.687, r3 = 2.823, r4 = 4.823,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 63
&rst iat = 15, 15, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
r1 = 0.037, r2 = 4.137, r3 = 4.238, r4 = 6.238,
rk2 =2.000, rk3 =2.000, &end
# distance constraint number 64
&rst iat = 17, 17, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.045, r2 = 3.145, r3 = 3.358, r4 = 5.358,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 65
&rst iat = 17, 17, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
r1 = 0.018, r2 = 2.418, r3 = 4.909, r4 = 6.909,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 66
&rst iat = 19, 19, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.047, r2 = 2.947, r3 = 3.060, r4 = 5.060,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 67
&rst iat = 19, 19, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
r1 = 0.078, r2 = 2.478, r3 = 2.615, r4 = 4.615,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 68
&rst iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
r1 = 0.009, r2 = 3.809, r3 = 4.088, r4 = 6.088,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 69
&rst iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.060, r2 = 2.660, r3 = 2.760, r4 = 4.760,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 70
&rst iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
r1 = 0.096, r2 = 2.496, r3 = 2.677, r4 = 4.677,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 71
&rst iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.077, r2 = 2.177, r3 = 2.326, r4 = 4.326,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 72
&rst iat = 19, 19, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
r1 = 0.027, r2 = 3.827, r3 = 4.213, r4 = 6.213,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 73
&rst iat = 19, 19, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.009, r2 = 2.209, r3 = 2.331, r4 = 4.331,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 74
&rst iat = 19, 19, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
r1 = 0.063, r2 = 2.263, r3 = 2.444, r4 = 4.444,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 75
&rst iat = 21, 19, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
r1 = 0.000, r2 = 1.918, r3 =11.396, r4 =13.396,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 76
&rst iat = 21, 19, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
r1 = 0.093, r2 = 3.093, r3 = 3.200, r4 = 5.200,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 77
&rst iat = 21, 19, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
r1 = 0.014, r2 = 2.414, r3 = 2.583, r4 = 4.583,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 78
&rst iat = 21, 21, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
r1 = 0.031, r2 = 3.531, r3 = 4.046, r4 = 6.046,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 79
&rst iat = 21, 19, iresid = 1, atnam(1)='H5',atnam(2)='H2''1',
r1 = 0.070, r2 = 3.370, r3 = 3.553, r4 = 5.553,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 80
&rst iat = 21, 19, iresid = 1, atnam(1)='H5',atnam(2)='H2''2',
r1 = 0.003, r2 = 3.003, r3 = 3.103, r4 = 5.103,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 81
&rst iat = 21, 21, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
r1 = 0.069, r2 = 3.269, r3 = 4.185, r4 = 6.185,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 82
&rst iat = 21, 21, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
r1 = 0.000, r2 = 1.917, r3 = 2.080, r4 = 4.080,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 83
&rst iat = 21, 21, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.000, r2 = 1.900, r3 = 2.000, r4 = 4.000,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 84
&rst iat = 21, 21, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
r1 = 0.010, r2 = 3.210, r3 = 3.683, r4 = 5.683,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 85
&rst iat = 21, 21, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.025, r2 = 2.225, r3 = 2.325, r4 = 4.325,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 86
&rst iat = 21, 21, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
r1 = 0.082, r2 = 2.682, r3 = 3.508, r4 = 5.508,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 87
# distance constraint number 88
# distance constraint number 89
&rst iat = 23, 21, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
r1 = 0.084, r2 = 2.584, r3 = 2.876, r4 = 4.876,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 90
&rst iat = 23, 23, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
r1 = 0.057, r2 = 3.657, r3 = 3.793, r4 = 5.793,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 91
&rst iat = 23, 23, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
r1 = 0.084, r2 = 3.184, r3 = 3.346, r4 = 5.346,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 92
&rst iat = 23, 21, iresid = 1, atnam(1)='H5',atnam(2)='H2''2',
r1 = 0.024, r2 = 3.224, r3 = 4.563, r4 = 6.563,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 93
&rst iat = 23, 23, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
r1 = 0.073, r2 = 3.373, r3 = 3.690, r4 = 5.690,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 94
&rst iat = 23, 23, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.018, r2 = 3.218, r3 = 3.585, r4 = 5.585,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 95
&rst iat = 23, 23, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.003, r2 = 2.003, r3 = 2.103, r4 = 4.103,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 96
&rst iat = 23, 23, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
r1 = 0.034, r2 = 2.834, r3 = 2.941, r4 = 4.941,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 97
&rst iat = 23, 23, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.037, r2 = 2.237, r3 = 2.337, r4 = 4.337,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 98
&rst iat = 23, 23, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
r1 = 0.027, r2 = 2.627, r3 = 3.013, r4 = 5.013,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 99
&rst iat = 23, 23, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
r1 = 0.012, r2 = 3.012, r3 = 3.702, r4 = 5.702,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 100
&rst iat = 25, 25, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.083, r2 = 2.983, r3 = 3.087, r4 = 5.087,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 101
&rst iat = 25, 25, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
r1 = 0.093, r2 = 2.593, r3 = 2.693, r4 = 4.693,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 102
&rst iat = 25, 25, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 0.009, r2 = 3.609, r3 = 4.348, r4 = 6.348,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 103
&rst iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
r1 = 0.030, r2 = 3.230, r3 = 3.494, r4 = 5.494,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 104
&rst iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.023, r2 = 3.023, r3 = 3.417, r4 = 5.417,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 105
&rst iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
r1 = 0.047, r2 = 2.647, r3 = 2.833, r4 = 4.833,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 106
&rst iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.041, r2 = 2.341, r3 = 2.466, r4 = 4.466,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 107
&rst iat = 25, 25, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
r1 = 0.038, r2 = 3.738, r3 = 3.856, r4 = 5.856,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 108
&rst iat = 25, 25, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.032, r2 = 2.132, r3 = 2.232, r4 = 4.232,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 109
&rst iat = 2, 2, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 0.066, r2 = 4.966, r3 = 5.707, r4 = 7.707,
rk2 =2.000, rk3 =2.000, &end
# distance constraint number 110
&rst iat = 2, 2, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.015, r2 = 3.815, r3 = 4.015, r4 = 6.015,
rk2 =2.000, rk3 =2.000, &end
# distance constraint number 111
&rst iat = 6, 6, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
r1 = 0.082, r2 = 4.382, r3 = 6.543, r4 = 8.543,
rk2 =2.000, rk3 =2.000, &end
# distance constraint number 112
&rst iat = 6, 6, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 0.001, r2 = 3.701, r3 = 4.774, r4 = 6.774,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 113
&rst iat = 6, 6, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
r1 = 0.064, r2 = 4.664, r3 = 5.066, r4 = 7.066,
rk2 =5.000, rk3 =5.000, &end
# distance constraint number 114
&rst iat = 8, 6, iresid = 1, atnam(1)='H5',atnam(2)='H1''',
r1 = 0.056, r2 = 3.656, r3 = 3.774, r4 = 5.774,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 115
&rst iat = 8, 8, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 0.093, r2 = 3.493, r3 = 4.082, r4 = 6.082,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 116
&rst iat = 8, 8, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
r1 = 0.093, r2 = 3.593, r3 = 4.027, r4 = 6.027,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 117
&rst iat = 10, 8, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
r1 = 0.017, r2 = 4.217, r3 = 4.613, r4 = 6.613,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 118
&rst iat = 10, 10, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 0.036, r2 = 3.536, r3 = 3.704, r4 = 5.704,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 119
&rst iat = 12, 10, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
r1 = 0.065, r2 = 4.365, r3 = 4.565, r4 = 6.565,
rk2 =2.000, rk3 =2.000, &end
# distance constraint number 120
&rst iat = 12, 12, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 0.019, r2 = 4.719, r3 = 4.911, r4 = 6.911,
rk2 =2.000, rk3 =2.000, &end
# distance constraint number 121
# distance constraint number 122
&rst iat = 15, 15, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 0.066, r2 = 4.966, r3 = 5.707, r4 = 7.707,
rk2 =2.000, rk3 =2.000, &end
# distance constraint number 123
&rst iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.015, r2 = 3.815, r3 = 4.015, r4 = 6.015,
rk2 =2.000, rk3 =2.000, &end
# distance constraint number 124
&rst iat = 19, 19, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
r1 = 0.084, r2 = 4.384, r3 = 6.536, r4 = 8.536,
rk2 =2.000, rk3 =2.000, &end
# distance constraint number 125
&rst iat = 19, 19, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 0.001, r2 = 3.701, r3 = 4.774, r4 = 6.774,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 126
&rst iat = 19, 19, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
r1 = 0.064, r2 = 4.664, r3 = 5.066, r4 = 7.066,
rk2 =5.000, rk3 =5.000, &end
# distance constraint number 127
&rst iat = 21, 19, iresid = 1, atnam(1)='H5',atnam(2)='H1''',
r1 = 0.056, r2 = 3.656, r3 = 3.774, r4 = 5.774,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 128
&rst iat = 21, 21, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 0.093, r2 = 3.493, r3 = 4.082, r4 = 6.082,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 129
&rst iat = 21, 21, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
r1 = 0.093, r2 = 3.593, r3 = 4.027, r4 = 6.027,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 130
&rst iat = 23, 21, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
r1 = 0.017, r2 = 4.217, r3 = 4.613, r4 = 6.613,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 131
&rst iat = 23, 23, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 0.036, r2 = 3.536, r3 = 3.704, r4 = 5.704,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 132
&rst iat = 25, 23, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
r1 = 0.065, r2 = 4.365, r3 = 4.565, r4 = 6.565,
rk2 =2.000, rk3 =2.000, &end
# distance constraint number 133
&rst iat = 25, 25, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 0.019, r2 = 4.719, r3 = 4.911, r4 = 6.911,
rk2 =2.000, rk3 =2.000, &end
# distance constraint number 134
# distance constraint number 135
&rst iat = 8, 8, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
r1 = 0.096, r2 = 3.196, r3 = 4.464, r4 = 6.464,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 136
&rst iat = 10, 10, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
r1 = 0.080, r2 = 2.880, r3 = 3.390, r4 = 5.390,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 137
&rst iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
r1 = 0.095, r2 = 4.595, r3 = 4.795, r4 = 6.795,
rk2 =5.000, rk3 =5.000, &end
# distance constraint number 138
&rst iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
r1 = 0.085, r2 = 2.485, r3 = 2.685, r4 = 4.685,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 139
&rst iat = 21, 21, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
r1 = 0.096, r2 = 3.196, r3 = 4.464, r4 = 6.464,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 140
&rst iat = 23, 23, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
r1 = 0.080, r2 = 2.880, r3 = 3.390, r4 = 5.390,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 141
&rst iat = 25, 25, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
r1 = 0.095, r2 = 4.595, r3 = 4.795, r4 = 6.795,
rk2 =5.000, rk3 =5.000, &end
# distance constraint number 142
&rst iat = 25, 25, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
r1 = 0.085, r2 = 2.485, r3 = 2.685, r4 = 4.685,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 143
&rst iat = 2, 2, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
r1 = 0.030, r2 = 4.630, r3 = 5.030, r4 = 7.030,
rk2 =2.000, rk3 =2.000, &end
# distance constraint number 144
&rst iat = 6, 6, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 0.080, r2 = 5.080, r3 = 5.480, r4 = 7.480,
rk2 =2.000, rk3 =2.000, &end
# distance constraint number 145
&rst iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
r1 = 0.030, r2 = 4.630, r3 = 5.030, r4 = 7.030,
rk2 =2.000, rk3 =2.000, &end
# distance constraint number 146
&rst iat = 19, 19, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 0.080, r2 = 5.080, r3 = 5.480, r4 = 7.480,
rk2 =2.000, rk3 =2.000, &end
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