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 |
|
|
13434 |
1uqg   |
cing | 1-original | 1 | AMBER | distance | NOE | simple |
# sequence: d(CGCGCG)2
# distance constraint number 1
&rst iat = 2, 2, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.037, r2 = 2.837, r3 = 2.960, r4 = 4.960,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 2
&rst iat = 2, 2, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
r1 = 0.065, r2 = 3.065, r3 = 3.165, r4 = 5.165,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 3
&rst iat = 2, 2, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
r1 = 0.081, r2 = 2.981, r3 = 3.106, r4 = 5.106,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 4
&rst iat = 2, 2, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
r1 = 0.022, r2 = 3.622, r3 = 3.922, r4 = 5.922,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 5
&rst iat = 2, 2, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.006, r2 = 3.106, r3 = 3.664, r4 = 5.664,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 6
&rst iat = 2, 2, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
r1 = 0.025, r2 = 2.425, r3 = 2.525, r4 = 4.525,
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 = 0.080, r2 = 2.580, r3 = 2.680, r4 = 4.680,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 8
&rst iat = 2, 2, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
r1 = 0.003, r2 = 3.303, r3 = 3.510, r4 = 5.510,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 9
# distance constraint number 10
&rst iat = 4, 2, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
r1 = 0.089, r2 = 3.189, r3 = 3.551, r4 = 5.551,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 11
&rst iat = 4, 4, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 0.025, r2 = 3.625, r3 = 4.075, r4 = 6.075,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 12
&rst iat = 4, 4, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.013, r2 = 2.113, r3 = 2.222, r4 = 4.222,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 13
&rst iat = 6, 6, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.064, r2 = 2.764, r3 = 2.896, r4 = 4.896,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 14
&rst iat = 6, 4, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
r1 = 0.060, r2 = 3.960, r3 = 4.160, r4 = 6.160,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 15
&rst iat = 6, 4, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
r1 = 0.040, r2 = 2.440, r3 = 2.540, r4 = 4.540,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 16
&rst iat = 6, 6, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
r1 = 0.015, r2 = 3.315, r3 = 3.515, r4 = 5.515,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 17
&rst iat = 6, 4, iresid = 1, atnam(1)='H5',atnam(2)='H8',
r1 = 0.041, r2 = 3.941, r3 = 4.083, r4 = 6.083,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 18
&rst iat = 6, 6, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
r1 = 0.020, r2 = 2.820, r3 = 2.920, r4 = 4.920,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 19
&rst iat = 6, 6, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.030, r2 = 2.730, r3 = 3.904, r4 = 5.904,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 20
&rst iat = 6, 6, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
r1 = 0.062, r2 = 2.262, r3 = 2.362, r4 = 4.362,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 21
&rst iat = 6, 6, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.033, r2 = 2.633, r3 = 2.884, r4 = 4.884,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 22
&rst iat = 6, 6, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
r1 = 0.034, r2 = 3.434, r3 = 3.996, r4 = 5.996,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 23
&rst iat = 6, 6, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
r1 = 0.000, r2 = 3.100, r3 = 3.463, r4 = 5.463,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 24
&rst iat = 6, 6, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
r1 = 0.073, r2 = 2.973, r3 = 3.073, r4 = 5.073,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 25
&rst iat = 8, 8, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.068, r2 = 2.868, r3 = 2.982, r4 = 4.982,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 26
&rst iat = 8, 6, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
r1 = 0.050, r2 = 3.450, r3 = 4.116, r4 = 6.116,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 27
&rst iat = 8, 6, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
r1 = 0.010, r2 = 3.010, r3 = 3.110, r4 = 5.110,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 28
&rst iat = 8, 8, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 0.002, r2 = 3.802, r3 = 4.058, r4 = 6.058,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 29
&rst iat = 8, 8, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.047, r2 = 2.647, r3 = 2.820, r4 = 4.820,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 30
&rst iat = 8, 8, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
r1 = 0.091, r2 = 2.191, r3 = 2.292, r4 = 4.292,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 31
&rst iat = 10, 10, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.025, r2 = 2.725, r3 = 2.829, r4 = 4.829,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 32
&rst iat = 10, 8, iresid = 1, atnam(1)='H5',atnam(2)='H2''2',
r1 = 0.011, r2 = 3.111, r3 = 3.336, r4 = 5.336,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 33
&rst iat = 10, 10, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
r1 = 0.093, r2 = 2.793, r3 = 2.963, r4 = 4.963,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 34
&rst iat = 10, 10, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 0.090, r2 = 3.890, r3 = 3.990, r4 = 5.990,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 35
&rst iat = 10, 10, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
r1 = 0.014, r2 = 3.414, r3 = 3.692, r4 = 5.692,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 36
&rst iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.010, r2 = 3.510, r3 = 3.943, r4 = 5.943,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 37
&rst iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
r1 = 0.063, r2 = 2.263, r3 = 2.363, r4 = 4.363,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 38
&rst iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.020, r2 = 2.620, r3 = 2.720, r4 = 4.720,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 39
&rst iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
r1 = 0.043, r2 = 3.343, r3 = 3.753, r4 = 5.753,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 40
&rst iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.013, r2 = 2.413, r3 = 2.513, r4 = 4.513,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 41
&rst iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
r1 = 0.039, r2 = 3.339, r3 = 3.838, r4 = 5.838,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 42
&rst iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
r1 = 0.035, r2 = 3.035, r3 = 3.185, r4 = 5.185,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 43
&rst iat = 12, 12, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.010, r2 = 3.210, r3 = 3.310, r4 = 5.310,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 44
&rst iat = 12, 10, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 0.083, r2 = 3.883, r3 = 5.017, r4 = 7.017,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 45
&rst iat = 12, 10, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
r1 = 0.004, r2 = 3.504, r3 = 3.676, r4 = 5.676,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 46
&rst iat = 12, 12, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 0.017, r2 = 3.617, r3 = 3.830, r4 = 5.830,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 47
&rst iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
r1 = 0.009, r2 = 2.909, r3 = 3.027, r4 = 5.027,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 48
&rst iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 0.008, r2 = 3.908, r3 = 5.052, r4 = 7.052,
rk2 =5.000, rk3 =5.000, &end
# distance constraint number 49
&rst iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
r1 = 0.037, r2 = 3.437, r3 = 3.543, r4 = 5.543,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 50
&rst iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
r1 = 0.004, r2 = 4.504, r3 = 5.100, r4 = 7.100,
rk2 =5.000, rk3 =5.000, &end
# distance constraint number 51
&rst iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.016, r2 = 3.216, r3 = 3.404, r4 = 5.404,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 52
&rst iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
r1 = 0.090, r2 = 2.190, r3 = 2.343, r4 = 4.343,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 53
&rst iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.093, r2 = 2.593, r3 = 2.693, r4 = 4.693,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 54
&rst iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
r1 = 0.030, r2 = 3.230, r3 = 3.530, r4 = 5.530,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 55
&rst iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.062, r2 = 2.362, r3 = 2.462, r4 = 4.462,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 56
&rst iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
r1 = 0.083, r2 = 2.883, r3 = 3.044, r4 = 5.044,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 57
&rst iat = 15, 15, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.037, r2 = 2.837, r3 = 2.960, r4 = 4.960,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 58
&rst iat = 15, 15, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
r1 = 0.065, r2 = 3.065, r3 = 3.165, r4 = 5.165,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 59
&rst iat = 15, 15, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
r1 = 0.081, r2 = 2.981, r3 = 3.106, r4 = 5.106,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 60
&rst iat = 15, 15, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
r1 = 0.022, r2 = 3.622, r3 = 3.922, r4 = 5.922,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 61
&rst iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.006, r2 = 3.106, r3 = 3.664, r4 = 5.664,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 62
&rst iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
r1 = 0.025, r2 = 2.425, r3 = 2.525, r4 = 4.525,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 63
&rst iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.080, r2 = 2.580, r3 = 2.680, r4 = 4.680,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 64
&rst iat = 15, 15, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
r1 = 0.003, r2 = 3.303, r3 = 3.510, r4 = 5.510,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 65
# distance constraint number 66
&rst iat = 17, 15, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
r1 = 0.089, r2 = 3.189, r3 = 3.551, r4 = 5.551,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 67
&rst iat = 17, 17, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 0.025, r2 = 3.625, r3 = 4.075, r4 = 6.075,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 68
&rst iat = 17, 17, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.013, r2 = 2.113, r3 = 2.222, r4 = 4.222,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 69
&rst iat = 19, 19, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.064, r2 = 2.764, r3 = 2.896, r4 = 4.896,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 70
&rst iat = 19, 17, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
r1 = 0.060, r2 = 3.960, r3 = 4.160, r4 = 6.160,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 71
&rst iat = 19, 17, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
r1 = 0.040, r2 = 2.440, r3 = 2.540, r4 = 4.540,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 72
&rst iat = 19, 19, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
r1 = 0.015, r2 = 3.315, r3 = 3.515, r4 = 5.515,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 73
&rst iat = 19, 17, iresid = 1, atnam(1)='H5',atnam(2)='H8',
r1 = 0.041, r2 = 3.941, r3 = 4.083, r4 = 6.083,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 74
&rst iat = 19, 19, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
r1 = 0.020, r2 = 2.820, r3 = 2.920, r4 = 4.920,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 75
&rst iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.030, r2 = 2.730, r3 = 3.904, r4 = 5.904,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 76
&rst iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
r1 = 0.062, r2 = 2.262, r3 = 2.362, r4 = 4.362,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 77
&rst iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.033, r2 = 2.633, r3 = 2.884, r4 = 4.884,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 78
&rst iat = 19, 19, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
r1 = 0.034, r2 = 3.434, r3 = 3.996, r4 = 5.996,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 79
&rst iat = 19, 19, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
r1 = 0.000, r2 = 3.100, r3 = 3.463, r4 = 5.463,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 80
&rst iat = 19, 19, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
r1 = 0.073, r2 = 2.973, r3 = 3.073, r4 = 5.073,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 81
&rst iat = 21, 21, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.068, r2 = 2.868, r3 = 2.982, r4 = 4.982,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 82
&rst iat = 21, 19, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
r1 = 0.050, r2 = 3.450, r3 = 4.116, r4 = 6.116,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 83
&rst iat = 21, 19, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
r1 = 0.010, r2 = 3.010, r3 = 3.110, r4 = 5.110,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 84
&rst iat = 21, 21, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 0.002, r2 = 3.802, r3 = 4.058, r4 = 6.058,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 85
&rst iat = 21, 21, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.047, r2 = 2.647, r3 = 2.820, r4 = 4.820,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 86
&rst iat = 21, 21, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
r1 = 0.091, r2 = 2.191, r3 = 2.292, r4 = 4.292,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 87
&rst iat = 23, 23, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.025, r2 = 2.725, r3 = 2.829, r4 = 4.829,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 88
&rst iat = 23, 21, iresid = 1, atnam(1)='H5',atnam(2)='H2''2',
r1 = 0.012, r2 = 3.112, r3 = 3.338, r4 = 5.338,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 89
&rst iat = 23, 23, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
r1 = 0.093, r2 = 2.793, r3 = 2.963, r4 = 4.963,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 90
&rst iat = 23, 23, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 0.090, r2 = 3.890, r3 = 3.990, r4 = 5.990,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 91
&rst iat = 23, 23, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
r1 = 0.014, r2 = 3.414, r3 = 3.692, r4 = 5.692,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 92
&rst iat = 23, 23, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.010, r2 = 3.510, r3 = 3.943, r4 = 5.943,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 93
&rst iat = 23, 23, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
r1 = 0.063, r2 = 2.263, r3 = 2.363, r4 = 4.363,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 94
&rst iat = 23, 23, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.020, r2 = 2.620, r3 = 2.720, r4 = 4.720,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 95
&rst iat = 23, 23, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
r1 = 0.043, r2 = 3.343, r3 = 3.753, r4 = 5.753,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 96
&rst iat = 23, 23, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.013, r2 = 2.413, r3 = 2.513, r4 = 4.513,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 97
&rst iat = 23, 23, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
r1 = 0.039, r2 = 3.339, r3 = 3.838, r4 = 5.838,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 98
&rst iat = 23, 23, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
r1 = 0.035, r2 = 3.035, r3 = 3.185, r4 = 5.185,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 99
&rst iat = 25, 25, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.010, r2 = 3.210, r3 = 3.310, r4 = 5.310,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 100
&rst iat = 25, 23, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 0.083, r2 = 3.883, r3 = 5.017, r4 = 7.017,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 101
&rst iat = 25, 23, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
r1 = 0.004, r2 = 3.504, r3 = 3.676, r4 = 5.676,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 102
&rst iat = 25, 25, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 0.017, r2 = 3.617, r3 = 3.830, r4 = 5.830,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 103
&rst iat = 25, 25, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
r1 = 0.009, r2 = 2.909, r3 = 3.027, r4 = 5.027,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 104
&rst iat = 25, 25, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 0.008, r2 = 3.908, r3 = 5.052, r4 = 7.052,
rk2 =5.000, rk3 =5.000, &end
# distance constraint number 105
&rst iat = 25, 25, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
r1 = 0.037, r2 = 3.437, r3 = 3.543, r4 = 5.543,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 106
&rst iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
r1 = 0.004, r2 = 4.504, r3 = 5.100, r4 = 7.100,
rk2 =5.000, rk3 =5.000, &end
# distance constraint number 107
&rst iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.016, r2 = 3.216, r3 = 3.404, r4 = 5.404,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 108
&rst iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
r1 = 0.090, r2 = 2.190, r3 = 2.343, r4 = 4.343,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 109
&rst iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.093, r2 = 2.593, r3 = 2.693, r4 = 4.693,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 110
&rst iat = 25, 25, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
r1 = 0.030, r2 = 3.230, r3 = 3.530, r4 = 5.530,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 111
&rst iat = 25, 25, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.062, r2 = 2.362, r3 = 2.462, r4 = 4.462,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 112
&rst iat = 25, 25, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
r1 = 0.083, r2 = 2.883, r3 = 3.044, r4 = 5.044,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 113
&rst iat = 2, 2, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 0.041, r2 = 4.441, r3 = 4.889, r4 = 6.889,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 114
&rst iat = 2, 2, iresid = 1, atnam(1)='H2''1',atnam(2)='H5',
r1 = 0.060, r2 = 3.760, r3 = 3.960, r4 = 5.960,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 115
&rst iat = 2, 2, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
r1 = 0.000, r2 = 3.300, r3 = 3.500, r4 = 5.500,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 116
&rst iat = 4, 2, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
r1 = 0.003, r2 = 4.103, r3 = 4.242, r4 = 6.242,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 117
&rst iat = 4, 2, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
r1 = 0.070, r2 = 3.670, r3 = 3.870, r4 = 5.870,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 118
&rst iat = 4, 4, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
r1 = 0.085, r2 = 2.085, r3 = 2.285, r4 = 4.285,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 119
&rst iat = 6, 6, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
r1 = 0.084, r2 = 3.484, r3 = 3.791, r4 = 5.791,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 120
&rst iat = 6, 4, iresid = 1, atnam(1)='H5',atnam(2)='H2''2',
r1 = 0.009, r2 = 3.009, r3 = 3.176, r4 = 5.176,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 121
&rst iat = 6, 6, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 0.094, r2 = 3.994, r3 = 4.616, r4 = 6.616,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 122
&rst iat = 6, 6, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
r1 = 0.000, r2 = 3.600, r3 = 3.740, r4 = 5.740,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 123
&rst iat = 6, 6, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
r1 = 0.005, r2 = 3.805, r3 = 5.960, r4 = 7.960,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 124
&rst iat = 6, 6, iresid = 1, atnam(1)='H2''1',atnam(2)='H5',
r1 = 0.020, r2 = 3.920, r3 = 4.020, r4 = 6.020,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 125
&rst iat = 8, 6, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
r1 = 0.045, r2 = 4.445, r3 = 5.030, r4 = 7.030,
rk2 =2.000, rk3 =2.000, &end
# distance constraint number 126
&rst iat = 10, 8, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
r1 = 0.085, r2 = 2.985, r3 = 3.185, r4 = 5.185,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 127
&rst iat = 10, 10, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
r1 = 0.041, r2 = 3.641, r3 = 3.979, r4 = 5.979,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 128
&rst iat = 10, 8, iresid = 1, atnam(1)='H5',atnam(2)='H2''1',
r1 = 0.031, r2 = 3.631, r3 = 3.739, r4 = 5.739,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 129
&rst iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
r1 = 0.008, r2 = 4.508, r3 = 5.292, r4 = 7.292,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 130
&rst iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H5',
r1 = 0.060, r2 = 3.960, r3 = 4.200, r4 = 6.200,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 131
&rst iat = 12, 10, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
r1 = 0.041, r2 = 4.341, r3 = 4.794, r4 = 6.794,
rk2 =2.000, rk3 =2.000, &end
# distance constraint number 132
&rst iat = 15, 15, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 0.042, r2 = 4.442, r3 = 4.883, r4 = 6.883,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 133
&rst iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H5',
r1 = 0.060, r2 = 3.760, r3 = 3.960, r4 = 5.960,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 134
&rst iat = 15, 15, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
r1 = 0.000, r2 = 3.300, r3 = 3.500, r4 = 5.500,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 135
&rst iat = 17, 15, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
r1 = 0.003, r2 = 4.103, r3 = 4.242, r4 = 6.242,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 136
&rst iat = 17, 15, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
r1 = 0.070, r2 = 3.670, r3 = 3.870, r4 = 5.870,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 137
&rst iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
r1 = 0.085, r2 = 2.085, r3 = 2.285, r4 = 4.285,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 138
&rst iat = 19, 19, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
r1 = 0.084, r2 = 3.484, r3 = 3.791, r4 = 5.791,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 139
&rst iat = 19, 17, iresid = 1, atnam(1)='H5',atnam(2)='H2''2',
r1 = 0.009, r2 = 3.009, r3 = 3.176, r4 = 5.176,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 140
&rst iat = 19, 19, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 0.094, r2 = 3.994, r3 = 4.616, r4 = 6.616,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 141
&rst iat = 19, 19, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
r1 = 0.000, r2 = 3.600, r3 = 3.740, r4 = 5.740,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 142
&rst iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
r1 = 0.005, r2 = 3.805, r3 = 5.960, r4 = 7.960,
rk2 =5.000, rk3 =5.000, &end
# distance constraint number 143
&rst iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H5',
r1 = 0.020, r2 = 3.920, r3 = 4.020, r4 = 6.020,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 144
&rst iat = 21, 19, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
r1 = 0.045, r2 = 4.445, r3 = 5.030, r4 = 7.030,
rk2 =2.000, rk3 =2.000, &end
# distance constraint number 145
&rst iat = 23, 21, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
r1 = 0.085, r2 = 2.985, r3 = 3.185, r4 = 5.185,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 146
&rst iat = 23, 23, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
r1 = 0.041, r2 = 3.641, r3 = 3.979, r4 = 5.979,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 147
&rst iat = 23, 21, iresid = 1, atnam(1)='H5',atnam(2)='H2''1',
r1 = 0.031, r2 = 3.631, r3 = 3.739, r4 = 5.739,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 148
&rst iat = 23, 23, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
r1 = 0.008, r2 = 4.508, r3 = 5.292, r4 = 7.292,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 149
&rst iat = 23, 23, iresid = 1, atnam(1)='H2''1',atnam(2)='H5',
r1 = 0.060, r2 = 3.960, r3 = 4.195, r4 = 6.195,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 150
&rst iat = 25, 23, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
r1 = 0.041, r2 = 4.341, r3 = 4.794, r4 = 6.794,
rk2 =5.000, rk3 =5.000, &end
# distance constraint number 151
&rst iat = 2, 2, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
r1 = 0.035, r2 = 4.235, r3 = 4.435, r4 = 6.435,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 152
# distance constraint number 153
&rst iat = 4, 2, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 0.015, r2 = 3.915, r3 = 4.115, r4 = 6.115,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 154
&rst iat = 4, 4, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
r1 = 0.080, r2 = 5.080, r3 = 5.560, r4 = 7.560,
rk2 =2.000, rk3 =2.000, &end
# distance constraint number 155
# distance constraint number 156
&rst iat = 8, 8, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.005, r2 = 3.005, r3 = 3.205, r4 = 5.205,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 157
&rst iat = 8, 8, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
r1 = 0.010, r2 = 3.010, r3 = 3.210, r4 = 5.210,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 158
&rst iat = 12, 12, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
r1 = 0.095, r2 = 4.495, r3 = 4.695, r4 = 6.695,
rk2 =2.000, rk3 =2.000, &end
# distance constraint number 159
&rst iat = 15, 15, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
r1 = 0.035, r2 = 4.235, r3 = 4.435, r4 = 6.435,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 160
# distance constraint number 161
&rst iat = 17, 15, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 0.015, r2 = 3.915, r3 = 4.115, r4 = 6.115,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 162
&rst iat = 17, 17, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
r1 = 0.080, r2 = 5.080, r3 = 5.560, r4 = 7.560,
rk2 =2.000, rk3 =2.000, &end
# distance constraint number 163
# distance constraint number 164
&rst iat = 21, 21, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.005, r2 = 3.005, r3 = 3.205, r4 = 5.205,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 165
&rst iat = 21, 21, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
r1 = 0.010, r2 = 3.010, r3 = 3.210, r4 = 5.210,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 166
&rst iat = 25, 25, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
r1 = 0.095, r2 = 4.495, r3 = 4.695, r4 = 6.695,
rk2 =2.000, rk3 =2.000, &end
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