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 |
|
|
13425 |
1uqe   |
cing | 1-original | 2 | AMBER | distance | NOE | simple |
# distance constraint number 1
&rst iat = 2, 2, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.081, r2 = 2.981, r3 = 3.186, r4 = 5.186,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 2
&rst iat = 2, 2, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
r1 = 0.053, r2 = 4.053, r3 = 4.452, r4 = 6.452,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 3
# distance constraint number 4
&rst iat = 2, 2, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
r1 = 0.044, r2 = 2.844, r3 = 3.233, r4 = 5.233,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 5
&rst iat = 2, 2, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
r1 = 0.033, r2 = 3.533, r3 = 3.780, r4 = 5.780,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 6
&rst iat = 2, 2, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
r1 = 0.018, r2 = 4.018, r3 = 7.372, r4 = 9.372,
rk2 =5.000, rk3 =5.000, &end
# distance constraint number 7
&rst iat = 2, 2, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.024, r2 = 2.924, r3 = 5.456, r4 = 7.456,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 8
&rst iat = 2, 2, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
r1 = 0.047, r2 = 2.147, r3 = 2.347, r4 = 4.347,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 9
&rst iat = 2, 2, iresid = 1, atnam(1)='H2''1',atnam(2)='H5',
r1 = 0.022, r2 = 3.722, r3 = 9.873, r4 =11.873,
rk2 =5.000, rk3 =5.000, &end
# distance constraint number 10
&rst iat = 2, 2, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.015, r2 = 2.315, r3 = 2.515, r4 = 4.515,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 11
&rst iat = 2, 2, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
r1 = 0.067, r2 = 3.267, r3 = 3.668, r4 = 5.668,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 12
# distance constraint number 13
&rst iat = 2, 2, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
r1 = 0.038, r2 = 3.138, r3 = 7.389, r4 = 9.389,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 14
&rst iat = 2, 2, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
r1 = 0.025, r2 = 3.025, r3 = 3.225, r4 = 5.225,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 15
&rst iat = 4, 4, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.072, r2 = 2.872, r3 = 3.072, r4 = 5.072,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 16
&rst iat = 4, 2, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 0.078, r2 = 3.878, r3 = 4.199, r4 = 6.199,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 17
&rst iat = 4, 2, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
r1 = 0.009, r2 = 3.609, r3 = 4.068, r4 = 6.068,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 18
&rst iat = 4, 2, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
r1 = 0.011, r2 = 3.211, r3 = 3.429, r4 = 5.429,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 19
&rst iat = 4, 2, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
r1 = 0.057, r2 = 2.857, r3 = 3.057, r4 = 5.057,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 20
&rst iat = 4, 4, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
r1 = 0.065, r2 = 4.765, r3 = 5.165, r4 = 7.165,
rk2 =2.000, rk3 =2.000, &end
# distance constraint number 21
&rst iat = 4, 4, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 0.095, r2 = 3.495, r3 = 3.865, r4 = 5.865,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 22
&rst iat = 4, 4, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
r1 = 0.093, r2 = 3.993, r3 = 4.781, r4 = 6.781,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 23
&rst iat = 4, 4, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.044, r2 = 2.744, r3 = 2.949, r4 = 4.949,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 24
&rst iat = 4, 4, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
r1 = 0.090, r2 = 2.190, r3 = 2.390, r4 = 4.390,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 25
&rst iat = 4, 4, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
r1 = 0.053, r2 = 3.853, r3 = 4.053, r4 = 6.053,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 26
&rst iat = 4, 4, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.040, r2 = 2.240, r3 = 2.440, r4 = 4.440,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 27
# distance constraint number 28
# distance constraint number 29
&rst iat = 6, 6, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.062, r2 = 2.562, r3 = 2.762, r4 = 4.762,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 30
&rst iat = 6, 4, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
r1 = 0.072, r2 = 3.172, r3 = 3.372, r4 = 5.372,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 31
&rst iat = 6, 4, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
r1 = 0.045, r2 = 2.345, r3 = 2.945, r4 = 4.945,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 32
&rst iat = 6, 4, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
r1 = 0.043, r2 = 2.543, r3 = 2.743, r4 = 4.743,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 33
&rst iat = 6, 6, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
r1 = 0.054, r2 = 3.554, r3 = 3.773, r4 = 5.773,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 34
&rst iat = 6, 6, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
r1 = 0.054, r2 = 3.254, r3 = 3.473, r4 = 5.473,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 35
&rst iat = 78 , 40,
r1 = 0.085, r2 = 4.385, r3 = 5.185, r4 = 7.185,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 36
&rst iat = 78 , 43,
r1 = 0.046, r2 = 3.546, r3 = 4.168, r4 = 6.168,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 37
&rst iat = 78 , 59,
r1 = 0.061, r2 = 3.461, r3 = 4.073, r4 = 6.073,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 38
&rst iat = 78 , 60,
r1 = 0.032, r2 = 2.932, r3 = 3.652, r4 = 5.652,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 39
&rst iat = 6, 6, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
r1 = 0.075, r2 = 2.675, r3 = 3.075, r4 = 5.075,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 40
&rst iat = 6, 6, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 0.098, r2 = 3.098, r3 = 3.498, r4 = 5.498,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 41
&rst iat = 6, 6, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
r1 = 0.073, r2 = 3.473, r3 = 3.873, r4 = 5.873,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 42
&rst iat = 6, 6, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
r1 = 0.027, r2 = 3.427, r3 = 3.816, r4 = 5.816,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 43
&rst iat = 6, 6, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.080, r2 = 3.080, r3 = 3.320, r4 = 5.320,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 44
&rst iat = 6, 6, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
r1 = 0.000, r2 = 1.978, r3 = 2.178, r4 = 4.178,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 45
&rst iat = 6, 6, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.065, r2 = 2.565, r3 = 2.852, r4 = 4.852,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 46
&rst iat = 6, 6, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
r1 = 0.070, r2 = 3.370, r3 = 3.570, r4 = 5.570,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 47
&rst iat = 6, 6, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.040, r2 = 2.240, r3 = 2.440, r4 = 4.440,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 48
&rst iat = 6, 6, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
r1 = 0.034, r2 = 2.934, r3 = 3.152, r4 = 5.152,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 49
&rst iat = 6, 6, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
r1 = 0.061, r2 = 2.861, r3 = 3.472, r4 = 5.472,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 50
&rst iat = 8, 8, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.087, r2 = 2.887, r3 = 3.087, r4 = 5.087,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 51
&rst iat = 8, 6, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 0.062, r2 = 3.562, r3 = 3.762, r4 = 5.762,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 52
&rst iat = 8, 6, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
r1 = 0.075, r2 = 4.275, r3 = 4.675, r4 = 6.675,
rk2 =5.000, rk3 =5.000, &end
# distance constraint number 53
&rst iat = 8, 6, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
r1 = 0.072, r2 = 3.772, r3 = 3.988, r4 = 5.988,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 54
&rst iat = 8, 6, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
r1 = 0.055, r2 = 2.855, r3 = 3.055, r4 = 5.055,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 55
&rst iat = 8, 8, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
r1 = 0.073, r2 = 4.573, r3 = 4.972, r4 = 6.972,
rk2 =2.000, rk3 =2.000, &end
# distance constraint number 56
&rst iat = 8, 8, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 0.030, r2 = 3.430, r3 = 3.630, r4 = 5.630,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 57
&rst iat = 8, 8, iresid = 1, atnam(1)='H2',atnam(2)='H1''',
r1 = 0.089, r2 = 4.089, r3 = 4.458, r4 = 6.458,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 58
&rst iat = 8, 8, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
r1 = 0.030, r2 = 2.730, r3 = 2.930, r4 = 4.930,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 59
&rst iat = 8, 8, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
r1 = 0.047, r2 = 3.747, r3 = 4.040, r4 = 6.040,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 60
&rst iat = 8, 8, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
r1 = 0.086, r2 = 3.786, r3 = 4.041, r4 = 6.041,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 61
&rst iat = 8, 8, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.080, r2 = 2.680, r3 = 2.880, r4 = 4.880,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 62
&rst iat = 8, 8, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
r1 = 0.075, r2 = 2.075, r3 = 2.275, r4 = 4.275,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 63
&rst iat = 8, 8, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.063, r2 = 2.463, r3 = 2.663, r4 = 4.663,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 64
&rst iat = 8, 8, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
r1 = 0.079, r2 = 3.779, r3 = 5.401, r4 = 7.401,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 65
&rst iat = 8, 8, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.097, r2 = 2.197, r3 = 2.397, r4 = 4.397,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 66
&rst iat = 8, 8, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
r1 = 0.093, r2 = 2.893, r3 = 3.093, r4 = 5.093,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 67
&rst iat = 8, 8, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
r1 = 0.091, r2 = 2.791, r3 = 3.092, r4 = 5.092,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 68
# distance constraint number 69
&rst iat = 10, 8, iresid = 1, atnam(1)='H1''',atnam(2)='H2',
r1 = 0.002, r2 = 3.802, r3 = 4.594, r4 = 6.594,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 70
&rst iat = 10, 8, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
r1 = 0.020, r2 = 3.520, r3 = 3.720, r4 = 5.720,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 71
&rst iat = 10, 8, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
r1 = 0.095, r2 = 2.495, r3 = 2.695, r4 = 4.695,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 72
# distance constraint number 73
&rst iat = 10, 10, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
r1 = 0.077, r2 = 3.577, r3 = 3.777, r4 = 5.777,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 74
&rst iat = 10, 8, iresid = 1, atnam(1)='H5',atnam(2)='H8',
r1 = 0.023, r2 = 3.423, r3 = 3.623, r4 = 5.623,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 75
&rst iat = 10, 8, iresid = 1, atnam(1)='H5',atnam(2)='H2''1',
r1 = 0.008, r2 = 3.608, r3 = 4.542, r4 = 6.542,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 76
&rst iat = 10, 8, iresid = 1, atnam(1)='H5',atnam(2)='H2''2',
r1 = 0.083, r2 = 3.583, r3 = 3.783, r4 = 5.783,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 77
&rst iat = 10, 10, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
r1 = 0.034, r2 = 2.434, r3 = 2.683, r4 = 4.683,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 78
&rst iat = 10, 10, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 0.020, r2 = 3.120, r3 = 3.520, r4 = 5.520,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 79
&rst iat = 10, 10, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
r1 = 0.045, r2 = 3.245, r3 = 3.445, r4 = 5.445,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 80
# distance constraint number 81
&rst iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.090, r2 = 3.190, r3 = 3.390, r4 = 5.390,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 82
&rst iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
r1 = 0.042, r2 = 2.042, r3 = 2.242, r4 = 4.242,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 83
&rst iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H5',
r1 = 0.056, r2 = 3.656, r3 =10.114, r4 =12.114,
rk2 =5.000, rk3 =5.000, &end
# distance constraint number 84
&rst iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.098, r2 = 2.298, r3 = 2.498, r4 = 4.498,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 85
# distance constraint number 86
&rst iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.032, r2 = 2.232, r3 = 2.432, r4 = 4.432,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 87
&rst iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
r1 = 0.098, r2 = 2.998, r3 = 3.198, r4 = 5.198,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 88
&rst iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
r1 = 0.090, r2 = 2.790, r3 = 2.990, r4 = 4.990,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 89
&rst iat = 12, 12, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.085, r2 = 2.885, r3 = 3.085, r4 = 5.085,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 90
&rst iat = 12, 10, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 0.065, r2 = 3.765, r3 = 4.778, r4 = 6.778,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 91
&rst iat = 12, 10, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
r1 = 0.096, r2 = 3.896, r3 = 4.758, r4 = 6.758,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 92
&rst iat = 12, 10, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
r1 = 0.003, r2 = 3.203, r3 = 3.627, r4 = 5.627,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 93
&rst iat = 12, 10, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
r1 = 0.036, r2 = 2.936, r3 = 3.231, r4 = 5.231,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 94
&rst iat = 12, 12, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
r1 = 0.070, r2 = 4.470, r3 = 4.870, r4 = 6.870,
rk2 =5.000, rk3 =5.000, &end
# distance constraint number 95
&rst iat = 12, 12, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 0.056, r2 = 3.656, r3 = 3.907, r4 = 5.907,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 96
&rst iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
r1 = 0.097, r2 = 2.497, r3 = 2.743, r4 = 4.743,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 97
&rst iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 0.064, r2 = 3.764, r3 = 3.973, r4 = 5.973,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 98
&rst iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
r1 = 0.070, r2 = 3.270, r3 = 3.470, r4 = 5.470,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 99
&rst iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
r1 = 0.084, r2 = 3.784, r3 = 5.386, r4 = 7.386,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 100
&rst iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.025, r2 = 2.925, r3 = 3.125, r4 = 5.125,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 101
&rst iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
r1 = 0.003, r2 = 2.203, r3 = 2.403, r4 = 4.403,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 102
&rst iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.092, r2 = 2.292, r3 = 2.492, r4 = 4.492,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 103
&rst iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
r1 = 0.017, r2 = 3.417, r3 = 3.746, r4 = 5.746,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 104
&rst iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.010, r2 = 2.110, r3 = 2.310, r4 = 4.310,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 105
&rst iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
r1 = 0.005, r2 = 2.705, r3 = 3.105, r4 = 5.105,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 106
&rst iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
r1 = 0.043, r2 = 2.743, r3 = 3.194, r4 = 5.194,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 107
&rst iat = 15, 15, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.081, r2 = 2.981, r3 = 3.186, r4 = 5.186,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 108
&rst iat = 15, 15, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
r1 = 0.053, r2 = 4.053, r3 = 4.452, r4 = 6.452,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 109
# distance constraint number 110
&rst iat = 15, 15, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
r1 = 0.044, r2 = 2.844, r3 = 3.233, r4 = 5.233,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 111
&rst iat = 15, 15, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
r1 = 0.033, r2 = 3.533, r3 = 3.780, r4 = 5.780,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 112
&rst iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
r1 = 0.089, r2 = 3.989, r3 = 7.501, r4 = 9.501,
rk2 =5.000, rk3 =5.000, &end
# distance constraint number 113
&rst iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.002, r2 = 2.902, r3 = 5.515, r4 = 7.515,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 114
&rst iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
r1 = 0.047, r2 = 2.147, r3 = 2.347, r4 = 4.347,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 115
&rst iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H5',
r1 = 0.007, r2 = 3.707, r3 = 9.933, r4 =11.933,
rk2 =5.000, rk3 =5.000, &end
# distance constraint number 116
&rst iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.015, r2 = 2.315, r3 = 2.515, r4 = 4.515,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 117
&rst iat = 15, 15, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
r1 = 0.070, r2 = 3.270, r3 = 3.670, r4 = 5.670,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 118
# distance constraint number 119
&rst iat = 15, 15, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
r1 = 0.010, r2 = 2.910, r3 = 8.087, r4 =10.087,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 120
&rst iat = 15, 15, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
r1 = 0.025, r2 = 3.025, r3 = 3.225, r4 = 5.225,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 121
&rst iat = 17, 17, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.072, r2 = 2.872, r3 = 3.072, r4 = 5.072,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 122
&rst iat = 17, 15, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 0.078, r2 = 3.878, r3 = 4.199, r4 = 6.199,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 123
&rst iat = 17, 15, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
r1 = 0.009, r2 = 3.609, r3 = 4.068, r4 = 6.068,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 124
&rst iat = 17, 15, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
r1 = 0.011, r2 = 3.211, r3 = 3.429, r4 = 5.429,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 125
&rst iat = 17, 15, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
r1 = 0.057, r2 = 2.857, r3 = 3.057, r4 = 5.057,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 126
&rst iat = 17, 17, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
r1 = 0.065, r2 = 4.765, r3 = 5.165, r4 = 7.165,
rk2 =2.000, rk3 =2.000, &end
# distance constraint number 127
&rst iat = 17, 17, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 0.095, r2 = 3.495, r3 = 3.865, r4 = 5.865,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 128
&rst iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
r1 = 0.093, r2 = 3.993, r3 = 4.781, r4 = 6.781,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 129
&rst iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.044, r2 = 2.744, r3 = 2.949, r4 = 4.949,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 130
&rst iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
r1 = 0.090, r2 = 2.190, r3 = 2.390, r4 = 4.390,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 131
&rst iat = 17, 17, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
r1 = 0.053, r2 = 3.853, r3 = 4.053, r4 = 6.053,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 132
&rst iat = 17, 17, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.040, r2 = 2.240, r3 = 2.440, r4 = 4.440,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 133
# distance constraint number 134
# distance constraint number 135
&rst iat = 19, 19, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.062, r2 = 2.562, r3 = 2.762, r4 = 4.762,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 136
&rst iat = 19, 17, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
r1 = 0.072, r2 = 3.172, r3 = 3.372, r4 = 5.372,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 137
&rst iat = 19, 17, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
r1 = 0.045, r2 = 2.345, r3 = 2.945, r4 = 4.945,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 138
&rst iat = 19, 17, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
r1 = 0.043, r2 = 2.543, r3 = 2.743, r4 = 4.743,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 139
&rst iat = 19, 19, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
r1 = 0.054, r2 = 3.554, r3 = 3.773, r4 = 5.773,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 140
&rst iat = 19, 19, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
r1 = 0.054, r2 = 3.254, r3 = 3.473, r4 = 5.473,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 141
&rst iat = 267 , 229,
r1 = 0.085, r2 = 4.385, r3 = 5.185, r4 = 7.185,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 142
&rst iat = 267 , 232,
r1 = 0.046, r2 = 3.546, r3 = 4.168, r4 = 6.168,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 143
&rst iat = 267 , 248,
r1 = 0.061, r2 = 3.461, r3 = 4.073, r4 = 6.073,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 144
&rst iat = 267 , 249,
r1 = 0.032, r2 = 2.932, r3 = 3.652, r4 = 5.652,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 145
&rst iat = 19, 19, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
r1 = 0.075, r2 = 2.675, r3 = 3.075, r4 = 5.075,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 146
&rst iat = 19, 19, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 0.098, r2 = 3.098, r3 = 3.498, r4 = 5.498,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 147
&rst iat = 19, 19, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
r1 = 0.073, r2 = 3.473, r3 = 3.873, r4 = 5.873,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 148
&rst iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
r1 = 0.027, r2 = 3.427, r3 = 3.816, r4 = 5.816,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 149
&rst iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.080, r2 = 3.080, r3 = 3.320, r4 = 5.320,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 150
&rst iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
r1 = 0.000, r2 = 1.978, r3 = 2.178, r4 = 4.178,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 151
&rst iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.065, r2 = 2.565, r3 = 2.852, r4 = 4.852,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 152
&rst iat = 19, 19, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
r1 = 0.070, r2 = 3.370, r3 = 3.570, r4 = 5.570,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 153
&rst iat = 19, 19, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.040, r2 = 2.240, r3 = 2.440, r4 = 4.440,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 154
&rst iat = 19, 19, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
r1 = 0.034, r2 = 2.934, r3 = 3.152, r4 = 5.152,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 155
&rst iat = 19, 19, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
r1 = 0.061, r2 = 2.861, r3 = 3.472, r4 = 5.472,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 156
&rst iat = 21, 21, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.087, r2 = 2.887, r3 = 3.087, r4 = 5.087,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 157
&rst iat = 21, 19, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 0.062, r2 = 3.562, r3 = 3.762, r4 = 5.762,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 158
&rst iat = 21, 19, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
r1 = 0.075, r2 = 4.275, r3 = 4.675, r4 = 6.675,
rk2 =5.000, rk3 =5.000, &end
# distance constraint number 159
&rst iat = 21, 19, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
r1 = 0.072, r2 = 3.772, r3 = 3.988, r4 = 5.988,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 160
&rst iat = 21, 19, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
r1 = 0.055, r2 = 2.855, r3 = 3.055, r4 = 5.055,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 161
&rst iat = 21, 21, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
r1 = 0.073, r2 = 4.573, r3 = 4.972, r4 = 6.972,
rk2 =2.000, rk3 =2.000, &end
# distance constraint number 162
&rst iat = 21, 21, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 0.030, r2 = 3.430, r3 = 3.630, r4 = 5.630,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 163
&rst iat = 21, 21, iresid = 1, atnam(1)='H2',atnam(2)='H1''',
r1 = 0.089, r2 = 4.089, r3 = 4.458, r4 = 6.458,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 164
&rst iat = 21, 21, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
r1 = 0.030, r2 = 2.730, r3 = 2.930, r4 = 4.930,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 165
&rst iat = 21, 21, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
r1 = 0.047, r2 = 3.747, r3 = 4.040, r4 = 6.040,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 166
&rst iat = 21, 21, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
r1 = 0.086, r2 = 3.786, r3 = 4.041, r4 = 6.041,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 167
&rst iat = 21, 21, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.080, r2 = 2.680, r3 = 2.880, r4 = 4.880,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 168
&rst iat = 21, 21, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
r1 = 0.075, r2 = 2.075, r3 = 2.275, r4 = 4.275,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 169
&rst iat = 21, 21, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.063, r2 = 2.463, r3 = 2.663, r4 = 4.663,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 170
&rst iat = 21, 21, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
r1 = 0.079, r2 = 3.779, r3 = 5.405, r4 = 7.405,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 171
&rst iat = 21, 21, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.097, r2 = 2.197, r3 = 2.397, r4 = 4.397,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 172
&rst iat = 21, 21, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
r1 = 0.093, r2 = 2.893, r3 = 3.093, r4 = 5.093,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 173
&rst iat = 21, 21, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
r1 = 0.091, r2 = 2.791, r3 = 3.092, r4 = 5.092,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 174
# distance constraint number 175
&rst iat = 23, 21, iresid = 1, atnam(1)='H1''',atnam(2)='H2',
r1 = 0.002, r2 = 3.802, r3 = 4.594, r4 = 6.594,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 176
&rst iat = 23, 21, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
r1 = 0.020, r2 = 3.520, r3 = 3.720, r4 = 5.720,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 177
&rst iat = 23, 21, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
r1 = 0.095, r2 = 2.495, r3 = 2.695, r4 = 4.695,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 178
# distance constraint number 179
&rst iat = 23, 23, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
r1 = 0.077, r2 = 3.577, r3 = 3.777, r4 = 5.777,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 180
&rst iat = 23, 21, iresid = 1, atnam(1)='H5',atnam(2)='H8',
r1 = 0.023, r2 = 3.423, r3 = 3.623, r4 = 5.623,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 181
&rst iat = 23, 21, iresid = 1, atnam(1)='H5',atnam(2)='H2''1',
r1 = 0.008, r2 = 3.608, r3 = 4.542, r4 = 6.542,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 182
&rst iat = 23, 21, iresid = 1, atnam(1)='H5',atnam(2)='H2''2',
r1 = 0.083, r2 = 3.583, r3 = 3.783, r4 = 5.783,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 183
&rst iat = 23, 23, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
r1 = 0.034, r2 = 2.434, r3 = 2.683, r4 = 4.683,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 184
&rst iat = 23, 23, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 0.020, r2 = 3.120, r3 = 3.520, r4 = 5.520,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 185
&rst iat = 23, 23, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
r1 = 0.045, r2 = 3.245, r3 = 3.445, r4 = 5.445,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 186
# distance constraint number 187
&rst iat = 23, 23, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.090, r2 = 3.190, r3 = 3.390, r4 = 5.390,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 188
&rst iat = 23, 23, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
r1 = 0.042, r2 = 2.042, r3 = 2.242, r4 = 4.242,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 189
&rst iat = 23, 23, iresid = 1, atnam(1)='H2''1',atnam(2)='H5',
r1 = 0.031, r2 = 3.131, r3 =12.114, r4 =14.114,
rk2 =5.000, rk3 =5.000, &end
# distance constraint number 190
&rst iat = 23, 23, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.098, r2 = 2.298, r3 = 2.498, r4 = 4.498,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 191
# distance constraint number 192
&rst iat = 23, 23, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.032, r2 = 2.232, r3 = 2.432, r4 = 4.432,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 193
&rst iat = 23, 23, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
r1 = 0.098, r2 = 2.998, r3 = 3.198, r4 = 5.198,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 194
&rst iat = 23, 23, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
r1 = 0.090, r2 = 2.790, r3 = 2.990, r4 = 4.990,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 195
&rst iat = 25, 25, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.085, r2 = 2.885, r3 = 3.085, r4 = 5.085,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 196
&rst iat = 25, 23, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 0.065, r2 = 3.765, r3 = 4.778, r4 = 6.778,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 197
&rst iat = 25, 23, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
r1 = 0.096, r2 = 3.896, r3 = 4.758, r4 = 6.758,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 198
&rst iat = 25, 23, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
r1 = 0.003, r2 = 3.203, r3 = 3.627, r4 = 5.627,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 199
&rst iat = 25, 23, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
r1 = 0.036, r2 = 2.936, r3 = 3.231, r4 = 5.231,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 200
&rst iat = 25, 25, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
r1 = 0.070, r2 = 4.470, r3 = 4.870, r4 = 6.870,
rk2 =5.000, rk3 =5.000, &end
# distance constraint number 201
&rst iat = 25, 25, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 0.056, r2 = 3.656, r3 = 3.907, r4 = 5.907,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 202
&rst iat = 25, 25, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
r1 = 0.097, r2 = 2.497, r3 = 2.743, r4 = 4.743,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 203
&rst iat = 25, 25, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 0.064, r2 = 3.764, r3 = 3.973, r4 = 5.973,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 204
&rst iat = 25, 25, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
r1 = 0.070, r2 = 3.270, r3 = 3.470, r4 = 5.470,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 205
&rst iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
r1 = 0.084, r2 = 3.784, r3 = 5.386, r4 = 7.386,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 206
&rst iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.025, r2 = 2.925, r3 = 3.125, r4 = 5.125,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 207
&rst iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
r1 = 0.003, r2 = 2.203, r3 = 2.403, r4 = 4.403,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 208
&rst iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.092, r2 = 2.292, r3 = 2.492, r4 = 4.492,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 209
&rst iat = 25, 25, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
r1 = 0.017, r2 = 3.417, r3 = 3.746, r4 = 5.746,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 210
&rst iat = 25, 25, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.010, r2 = 2.110, r3 = 2.310, r4 = 4.310,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 211
&rst iat = 25, 25, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
r1 = 0.005, r2 = 2.705, r3 = 3.105, r4 = 5.105,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 212
&rst iat = 25, 25, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
r1 = 0.043, r2 = 2.743, r3 = 3.194, r4 = 5.194,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 213
&rst iat = 10, 8, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
r1 = 0.025, r2 = 4.825, r3 = 5.425, r4 = 7.425,
rk2 =2.000, rk3 =2.000, &end
# distance constraint number 214
&rst iat = 23, 21, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
r1 = 0.025, r2 = 4.825, r3 = 5.425, r4 = 7.425,
rk2 =2.000, rk3 =2.000, &end
# distance constraint number 215
&rst iat = 2, 2, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 0.045, r2 = 3.345, r3 = 3.945, r4 = 5.945,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 216
# distance constraint number 217
&rst iat = 10, 8, iresid = 1, atnam(1)='H5',atnam(2)='H1''',
r1 = 0.015, r2 = 3.815, r3 = 4.415, r4 = 6.415,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 218
&rst iat = 15, 15, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 0.045, r2 = 3.345, r3 = 3.945, r4 = 5.945,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 219
# distance constraint number 220
&rst iat = 23, 21, iresid = 1, atnam(1)='H5',atnam(2)='H1''',
r1 = 0.015, r2 = 3.815, r3 = 4.415, r4 = 6.415,
rk2 =10.000, rk3 =10.000, &end
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