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 |
|
|
476129 |
1buf   |
cing | 1-original | 1 | AMBER | distance | NOE | simple |
# d(CAATTG)2
# distance constraint number 1
&rst iat = 2, 2, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
r1 = 0.011, r2 = 4.211, r3 = 4.386, r4 = 6.386,
rk2 =2.000, rk3 =2.000, &end
# distance constraint number 2
&rst iat = 2, 2, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
r1 = 0.020, r2 = 3.020, r3 = 3.220, r4 = 5.220,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 3
&rst iat = 2, 2, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
r1 = 0.003, r2 = 3.503, r3 = 3.690, r4 = 5.690,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 4
&rst iat = 2, 2, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
r1 = 0.092, r2 = 2.492, r3 = 2.592, r4 = 4.592,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 5
&rst iat = 2, 2, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.085, r2 = 2.585, r3 = 2.685, r4 = 4.685,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 6
&rst iat = 2, 2, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.067, r2 = 2.567, r3 = 2.667, r4 = 4.667,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 7
&rst iat = 4, 4, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.029, r2 = 2.829, r3 = 3.217, r4 = 5.217,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 8
&rst iat = 4, 2, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
r1 = 0.093, r2 = 3.393, r3 = 3.597, r4 = 5.597,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 9
&rst iat = 4, 4, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
r1 = 0.005, r2 = 2.705, r3 = 2.805, r4 = 4.805,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 10
&rst iat = 4, 4, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
r1 = 0.051, r2 = 3.851, r3 = 3.959, r4 = 5.959,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 11
&rst iat = 4, 4, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.037, r2 = 2.637, r3 = 3.057, r4 = 5.057,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 12
&rst iat = 4, 4, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
r1 = 0.035, r2 = 2.235, r3 = 2.335, r4 = 4.335,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 13
&rst iat = 4, 4, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.070, r2 = 2.370, r3 = 2.507, r4 = 4.507,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 14
&rst iat = 4, 4, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
r1 = 0.092, r2 = 3.092, r3 = 3.192, r4 = 5.192,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 15
&rst iat = 6, 6, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.003, r2 = 2.903, r3 = 3.003, r4 = 5.003,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 16
&rst iat = 6, 4, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 0.027, r2 = 2.927, r3 = 3.213, r4 = 5.213,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 17
&rst iat = 6, 4, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
r1 = 0.042, r2 = 2.742, r3 = 3.468, r4 = 5.468,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 18
&rst iat = 6, 6, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 0.007, r2 = 3.507, r3 = 3.653, r4 = 5.653,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 19
&rst iat = 6, 6, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
r1 = 0.046, r2 = 2.746, r3 = 2.857, r4 = 4.857,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 20
&rst iat = 6, 6, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.049, r2 = 2.649, r3 = 2.857, r4 = 4.857,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 21
&rst iat = 6, 6, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
r1 = 0.085, r2 = 2.085, r3 = 2.185, r4 = 4.185,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 22
&rst iat = 6, 6, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.073, r2 = 2.173, r3 = 2.273, r4 = 4.273,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 23
&rst iat = 6, 6, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.030, r2 = 2.330, r3 = 2.430, r4 = 4.430,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 24
&rst iat = 8, 8, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.070, r2 = 2.770, r3 = 2.970, r4 = 4.970,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 25
&rst iat = 8, 6, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
r1 = 0.017, r2 = 2.817, r3 = 2.953, r4 = 4.953,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 26
&rst iat = 8, 6, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
r1 = 0.073, r2 = 2.373, r3 = 2.473, r4 = 4.473,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 27
&rst iat = 109 , 90,
r1 = 0.022, r2 = 3.422, r3 = 4.044, r4 = 6.044,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 28
&rst iat = 8, 8, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
r1 = 0.065, r2 = 2.465, r3 = 2.665, r4 = 4.665,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 29
&rst iat = 8, 8, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
r1 = 0.067, r2 = 3.267, r3 = 3.699, r4 = 5.699,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 30
&rst iat = 8, 8, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
r1 = 0.045, r2 = 2.045, r3 = 2.145, r4 = 4.145,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 31
&rst iat = 8, 8, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.072, r2 = 2.072, r3 = 2.172, r4 = 4.172,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 32
&rst iat = 8, 8, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
r1 = 0.054, r2 = 3.054, r3 = 3.436, r4 = 5.436,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 33
&rst iat = 8, 8, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
r1 = 0.064, r2 = 2.664, r3 = 2.873, r4 = 4.873,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 34
&rst iat = 10, 8, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
r1 = 0.007, r2 = 2.407, r3 = 2.507, r4 = 4.507,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 35
# distance constraint number 36
&rst iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.015, r2 = 2.215, r3 = 2.315, r4 = 4.315,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 37
&rst iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
r1 = 0.019, r2 = 2.619, r3 = 2.994, r4 = 4.994,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 38
&rst iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
r1 = 0.076, r2 = 3.076, r3 = 3.200, r4 = 5.200,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 39
&rst iat = 12, 12, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.068, r2 = 2.868, r3 = 2.968, r4 = 4.968,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 40
&rst iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
r1 = 0.000, r2 = 2.800, r3 = 2.900, r4 = 4.900,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 41
&rst iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.052, r2 = 3.152, r3 = 3.395, r4 = 5.395,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 42
&rst iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
r1 = 0.058, r2 = 2.358, r3 = 2.458, r4 = 4.458,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 43
&rst iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.008, r2 = 2.408, r3 = 2.508, r4 = 4.508,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 44
&rst iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.078, r2 = 2.178, r3 = 2.278, r4 = 4.278,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 45
&rst iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
r1 = 0.097, r2 = 2.497, r3 = 2.663, r4 = 4.663,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 46
&rst iat = 15, 15, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
r1 = 0.011, r2 = 4.211, r3 = 4.386, r4 = 6.386,
rk2 =2.000, rk3 =2.000, &end
# distance constraint number 47
&rst iat = 15, 15, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
r1 = 0.020, r2 = 3.020, r3 = 3.220, r4 = 5.220,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 48
&rst iat = 15, 15, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
r1 = 0.003, r2 = 3.503, r3 = 3.690, r4 = 5.690,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 49
&rst iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
r1 = 0.092, r2 = 2.492, r3 = 2.592, r4 = 4.592,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 50
&rst iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.085, r2 = 2.585, r3 = 2.685, r4 = 4.685,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 51
&rst iat = 15, 15, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.067, r2 = 2.567, r3 = 2.667, r4 = 4.667,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 52
&rst iat = 17, 17, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.029, r2 = 2.829, r3 = 3.217, r4 = 5.217,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 53
&rst iat = 17, 15, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
r1 = 0.093, r2 = 3.393, r3 = 3.597, r4 = 5.597,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 54
&rst iat = 17, 17, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
r1 = 0.005, r2 = 2.705, r3 = 2.805, r4 = 4.805,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 55
&rst iat = 17, 17, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
r1 = 0.051, r2 = 3.851, r3 = 3.959, r4 = 5.959,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 56
&rst iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.037, r2 = 2.637, r3 = 3.057, r4 = 5.057,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 57
&rst iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
r1 = 0.035, r2 = 2.235, r3 = 2.335, r4 = 4.335,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 58
&rst iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.070, r2 = 2.370, r3 = 2.507, r4 = 4.507,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 59
&rst iat = 17, 17, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
r1 = 0.092, r2 = 3.092, r3 = 3.192, r4 = 5.192,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 60
&rst iat = 19, 19, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.003, r2 = 2.903, r3 = 3.003, r4 = 5.003,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 61
&rst iat = 19, 17, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 0.027, r2 = 2.927, r3 = 3.213, r4 = 5.213,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 62
&rst iat = 19, 17, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
r1 = 0.042, r2 = 2.742, r3 = 3.468, r4 = 5.468,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 63
&rst iat = 19, 19, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 0.007, r2 = 3.507, r3 = 3.653, r4 = 5.653,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 64
&rst iat = 19, 19, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
r1 = 0.046, r2 = 2.746, r3 = 2.857, r4 = 4.857,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 65
&rst iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.049, r2 = 2.649, r3 = 2.857, r4 = 4.857,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 66
&rst iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
r1 = 0.085, r2 = 2.085, r3 = 2.185, r4 = 4.185,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 67
&rst iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.073, r2 = 2.173, r3 = 2.273, r4 = 4.273,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 68
&rst iat = 19, 19, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.030, r2 = 2.330, r3 = 2.430, r4 = 4.430,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 69
&rst iat = 21, 21, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.070, r2 = 2.770, r3 = 2.970, r4 = 4.970,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 70
&rst iat = 21, 19, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
r1 = 0.017, r2 = 2.817, r3 = 2.953, r4 = 4.953,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 71
&rst iat = 21, 19, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
r1 = 0.073, r2 = 2.373, r3 = 2.473, r4 = 4.473,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 72
&rst iat = 299 , 280,
r1 = 0.025, r2 = 3.425, r3 = 4.045, r4 = 6.045,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 73
&rst iat = 21, 21, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
r1 = 0.065, r2 = 2.465, r3 = 2.665, r4 = 4.665,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 74
&rst iat = 21, 21, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
r1 = 0.067, r2 = 3.267, r3 = 3.699, r4 = 5.699,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 75
&rst iat = 21, 21, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
r1 = 0.045, r2 = 2.045, r3 = 2.145, r4 = 4.145,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 76
&rst iat = 21, 21, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.072, r2 = 2.072, r3 = 2.172, r4 = 4.172,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 77
&rst iat = 21, 21, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
r1 = 0.054, r2 = 3.054, r3 = 3.436, r4 = 5.436,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 78
&rst iat = 21, 21, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
r1 = 0.064, r2 = 2.664, r3 = 2.873, r4 = 4.873,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 79
&rst iat = 23, 21, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
r1 = 0.007, r2 = 2.407, r3 = 2.507, r4 = 4.507,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 80
# distance constraint number 81
&rst iat = 23, 23, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.015, r2 = 2.215, r3 = 2.315, r4 = 4.315,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 82
&rst iat = 23, 23, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
r1 = 0.019, r2 = 2.619, r3 = 2.994, r4 = 4.994,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 83
&rst iat = 23, 23, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
r1 = 0.076, r2 = 3.076, r3 = 3.200, r4 = 5.200,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 84
&rst iat = 25, 25, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.068, r2 = 2.868, r3 = 2.968, r4 = 4.968,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 85
&rst iat = 25, 25, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
r1 = 0.000, r2 = 2.800, r3 = 2.900, r4 = 4.900,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 86
&rst iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.052, r2 = 3.152, r3 = 3.395, r4 = 5.395,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 87
&rst iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
r1 = 0.058, r2 = 2.358, r3 = 2.458, r4 = 4.458,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 88
&rst iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.008, r2 = 2.408, r3 = 2.508, r4 = 4.508,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 89
&rst iat = 25, 25, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.078, r2 = 2.178, r3 = 2.278, r4 = 4.278,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 90
&rst iat = 25, 25, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
r1 = 0.097, r2 = 2.497, r3 = 2.663, r4 = 4.663,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 91
&rst iat = 2, 2, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.009, r2 = 3.109, r3 = 3.216, r4 = 5.216,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 92
&rst iat = 2, 2, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
r1 = 0.069, r2 = 3.369, r3 = 3.526, r4 = 5.526,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 93
&rst iat = 2, 2, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 0.045, r2 = 4.045, r3 = 4.245, r4 = 6.245,
rk2 =2.000, rk3 =2.000, &end
# distance constraint number 94
&rst iat = 2, 2, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.032, r2 = 3.432, r3 = 3.653, r4 = 5.653,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 95
&rst iat = 2, 2, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
r1 = 0.034, r2 = 3.234, r3 = 3.596, r4 = 5.596,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 96
&rst iat = 2, 2, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
r1 = 0.023, r2 = 3.823, r3 = 5.237, r4 = 7.237,
rk2 =2.000, rk3 =2.000, &end
# distance constraint number 97
&rst iat = 4, 2, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
r1 = 0.049, r2 = 3.849, r3 = 4.041, r4 = 6.041,
rk2 =5.000, rk3 =5.000, &end
# distance constraint number 98
&rst iat = 4, 2, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
r1 = 0.005, r2 = 3.505, r3 = 3.605, r4 = 5.605,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 99
&rst iat = 4, 4, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 0.078, r2 = 3.678, r3 = 3.778, r4 = 5.778,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 100
&rst iat = 6, 6, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 0.015, r2 = 3.915, r3 = 4.015, r4 = 6.015,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 101
&rst iat = 8, 6, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
r1 = 0.062, r2 = 3.662, r3 = 3.943, r4 = 5.943,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 102
&rst iat = 8, 6, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
r1 = 0.083, r2 = 3.383, r3 = 3.483, r4 = 5.483,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 103
&rst iat = 8, 6, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
r1 = 0.008, r2 = 4.108, r3 = 4.237, r4 = 6.237,
rk2 =5.000, rk3 =5.000, &end
# distance constraint number 104
&rst iat = 8, 8, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
r1 = 0.027, r2 = 3.727, r3 = 3.838, r4 = 5.838,
rk2 =5.000, rk3 =5.000, &end
# distance constraint number 105
&rst iat = 8, 8, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
r1 = 0.058, r2 = 3.358, r3 = 3.767, r4 = 5.767,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 106
&rst iat = 109 , 72,
r1 = 0.098, r2 = 4.798, r3 = 5.367, r4 = 7.367,
rk2 =5.000, rk3 =5.000, &end
# distance constraint number 107
&rst iat = 109 , 88,
r1 = 0.068, r2 = 4.268, r3 = 4.867, r4 = 6.867,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 108
&rst iat = 8, 8, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
r1 = 0.019, r2 = 3.319, r3 = 3.561, r4 = 5.561,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 109
# distance constraint number 110
# distance constraint number 111
&rst iat = 141 , 120,
r1 = 0.038, r2 = 4.138, r3 = 4.642, r4 = 6.642,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 112
&rst iat = 141 , 123,
r1 = 0.041, r2 = 3.541, r3 = 4.439, r4 = 6.439,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 113
&rst iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
r1 = 0.082, r2 = 3.382, r3 = 3.753, r4 = 5.753,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 114
&rst iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.005, r2 = 2.205, r3 = 2.405, r4 = 4.405,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 115
&rst iat = 12, 10, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 0.005, r2 = 3.805, r3 = 3.905, r4 = 5.905,
rk2 =5.000, rk3 =5.000, &end
# distance constraint number 116
&rst iat = 12, 10, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
r1 = 0.029, r2 = 3.729, r3 = 4.216, r4 = 6.216,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 117
&rst iat = 12, 10, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
r1 = 0.015, r2 = 3.215, r3 = 3.315, r4 = 5.315,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 118
&rst iat = 12, 12, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 0.085, r2 = 3.685, r3 = 3.785, r4 = 5.785,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 119
&rst iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 0.028, r2 = 3.728, r3 = 3.987, r4 = 5.987,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 120
&rst iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
r1 = 0.069, r2 = 3.369, r3 = 3.521, r4 = 5.521,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 121
&rst iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
r1 = 0.061, r2 = 3.661, r3 = 5.094, r4 = 7.094,
rk2 =5.000, rk3 =5.000, &end
# distance constraint number 122
&rst iat = 15, 15, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.009, r2 = 3.109, r3 = 3.216, r4 = 5.216,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 123
&rst iat = 15, 15, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
r1 = 0.069, r2 = 3.369, r3 = 3.526, r4 = 5.526,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 124
&rst iat = 15, 15, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 0.045, r2 = 4.045, r3 = 4.245, r4 = 6.245,
rk2 =2.000, rk3 =2.000, &end
# distance constraint number 125
&rst iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.032, r2 = 3.432, r3 = 3.653, r4 = 5.653,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 126
&rst iat = 15, 15, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
r1 = 0.034, r2 = 3.234, r3 = 3.596, r4 = 5.596,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 127
&rst iat = 15, 15, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
r1 = 0.023, r2 = 3.823, r3 = 5.237, r4 = 7.237,
rk2 =2.000, rk3 =2.000, &end
# distance constraint number 128
&rst iat = 17, 15, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
r1 = 0.049, r2 = 3.849, r3 = 4.041, r4 = 6.041,
rk2 =5.000, rk3 =5.000, &end
# distance constraint number 129
&rst iat = 17, 15, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
r1 = 0.005, r2 = 3.505, r3 = 3.605, r4 = 5.605,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 130
&rst iat = 17, 17, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 0.078, r2 = 3.678, r3 = 3.778, r4 = 5.778,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 131
&rst iat = 19, 19, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 0.015, r2 = 3.915, r3 = 4.015, r4 = 6.015,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 132
&rst iat = 21, 19, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
r1 = 0.062, r2 = 3.662, r3 = 3.943, r4 = 5.943,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 133
&rst iat = 21, 19, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
r1 = 0.083, r2 = 3.383, r3 = 3.483, r4 = 5.483,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 134
&rst iat = 21, 19, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
r1 = 0.008, r2 = 4.108, r3 = 4.237, r4 = 6.237,
rk2 =5.000, rk3 =5.000, &end
# distance constraint number 135
&rst iat = 21, 21, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
r1 = 0.027, r2 = 3.727, r3 = 3.838, r4 = 5.838,
rk2 =5.000, rk3 =5.000, &end
# distance constraint number 136
&rst iat = 21, 21, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
r1 = 0.058, r2 = 3.358, r3 = 3.767, r4 = 5.767,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 137
&rst iat = 299 , 262,
r1 = 0.098, r2 = 4.798, r3 = 5.367, r4 = 7.367,
rk2 =5.000, rk3 =5.000, &end
# distance constraint number 138
&rst iat = 299 , 278,
r1 = 0.068, r2 = 4.268, r3 = 4.867, r4 = 6.867,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 139
&rst iat = 21, 21, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
r1 = 0.019, r2 = 3.319, r3 = 3.561, r4 = 5.561,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 140
# distance constraint number 141
# distance constraint number 142
&rst iat = 331 , 310,
r1 = 0.036, r2 = 4.136, r3 = 4.639, r4 = 6.639,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 143
&rst iat = 331 , 313,
r1 = 0.041, r2 = 3.541, r3 = 4.439, r4 = 6.439,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 144
&rst iat = 23, 23, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
r1 = 0.082, r2 = 3.382, r3 = 3.753, r4 = 5.753,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 145
&rst iat = 23, 23, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.005, r2 = 2.205, r3 = 2.405, r4 = 4.405,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 146
&rst iat = 25, 23, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 0.005, r2 = 3.805, r3 = 3.905, r4 = 5.905,
rk2 =5.000, rk3 =5.000, &end
# distance constraint number 147
&rst iat = 25, 23, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
r1 = 0.029, r2 = 3.729, r3 = 4.216, r4 = 6.216,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 148
&rst iat = 25, 23, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
r1 = 0.015, r2 = 3.215, r3 = 3.315, r4 = 5.315,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 149
&rst iat = 25, 25, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 0.085, r2 = 3.685, r3 = 3.785, r4 = 5.785,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 150
&rst iat = 25, 25, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 0.028, r2 = 3.728, r3 = 3.987, r4 = 5.987,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 151
&rst iat = 25, 25, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
r1 = 0.069, r2 = 3.369, r3 = 3.521, r4 = 5.521,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 152
&rst iat = 25, 25, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
r1 = 0.061, r2 = 3.661, r3 = 5.094, r4 = 7.094,
rk2 =5.000, rk3 =5.000, &end
# distance constraint number 153
&rst iat = 4, 4, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
r1 = 0.040, r2 = 4.640, r3 = 4.840, r4 = 6.840,
rk2 =2.000, rk3 =2.000, &end
# distance constraint number 154
&rst iat = 6, 6, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
r1 = 0.000, r2 = 4.300, r3 = 4.500, r4 = 6.500,
rk2 =2.000, rk3 =2.000, &end
# distance constraint number 155
&rst iat = 6, 6, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
r1 = 0.052, r2 = 3.752, r3 = 4.422, r4 = 6.422,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 156
&rst iat = 6, 6, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
r1 = 0.015, r2 = 3.715, r3 = 3.915, r4 = 5.915,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 157
&rst iat = 8, 8, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 0.035, r2 = 3.335, r3 = 3.535, r4 = 5.535,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 158
&rst iat = 10, 8, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
r1 = 0.050, r2 = 2.750, r3 = 2.950, r4 = 4.950,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 159
&rst iat = 141 , 104,
r1 = 0.090, r2 = 4.390, r3 = 4.990, r4 = 6.990,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 160
&rst iat = 12, 10, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
r1 = 0.015, r2 = 4.215, r3 = 4.415, r4 = 6.415,
rk2 =2.000, rk3 =2.000, &end
# distance constraint number 161
&rst iat = 12, 12, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
r1 = 0.055, r2 = 4.955, r3 = 5.155, r4 = 7.155,
rk2 =2.000, rk3 =2.000, &end
# distance constraint number 162
&rst iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
r1 = 0.055, r2 = 3.855, r3 = 4.055, r4 = 6.055,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 163
&rst iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
r1 = 0.085, r2 = 3.785, r3 = 3.985, r4 = 5.985,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 164
&rst iat = 17, 17, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
r1 = 0.040, r2 = 4.640, r3 = 4.840, r4 = 6.840,
rk2 =2.000, rk3 =2.000, &end
# distance constraint number 165
&rst iat = 19, 19, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
r1 = 0.000, r2 = 4.300, r3 = 4.500, r4 = 6.500,
rk2 =2.000, rk3 =2.000, &end
# distance constraint number 166
&rst iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
r1 = 0.052, r2 = 3.752, r3 = 4.422, r4 = 6.422,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 167
&rst iat = 19, 19, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
r1 = 0.015, r2 = 3.715, r3 = 3.915, r4 = 5.915,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 168
&rst iat = 21, 21, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 0.035, r2 = 3.335, r3 = 3.535, r4 = 5.535,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 169
&rst iat = 23, 21, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
r1 = 0.050, r2 = 2.750, r3 = 2.950, r4 = 4.950,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 170
&rst iat = 331 , 294,
r1 = 0.090, r2 = 4.390, r3 = 4.990, r4 = 6.990,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 171
&rst iat = 25, 23, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
r1 = 0.015, r2 = 4.215, r3 = 4.415, r4 = 6.415,
rk2 =2.000, rk3 =2.000, &end
# distance constraint number 172
&rst iat = 25, 25, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
r1 = 0.055, r2 = 4.955, r3 = 5.155, r4 = 7.155,
rk2 =2.000, rk3 =2.000, &end
# distance constraint number 173
&rst iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
r1 = 0.055, r2 = 3.855, r3 = 4.055, r4 = 6.055,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 174
&rst iat = 25, 25, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
r1 = 0.085, r2 = 3.785, r3 = 3.985, r4 = 5.985,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 175
&rst iat = 4, 4, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
r1 = 0.090, r2 = 4.090, r3 = 4.490, r4 = 6.490,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 176
&rst iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
r1 = 0.090, r2 = 4.090, r3 = 4.490, r4 = 6.490,
rk2 =10.000, rk3 =10.000, &end
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