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 |
|
|
13411 |
1uqc   |
cing | 1-original | 1 | AMBER | distance | NOE | simple |
# sequence: d(CACGTG)2
# distance constraint number 1
&rst iat = 2, 2, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
r1 = 0.048, r2 = 2.448, r3 = 2.646, r4 = 4.646,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 2
&rst iat = 2, 2, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.009, r2 = 2.509, r3 = 2.724, r4 = 4.724,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 3
&rst iat = 2, 2, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.098, r2 = 2.598, r3 = 2.855, r4 = 4.855,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 4
&rst iat = 2, 2, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
r1 = 0.012, r2 = 3.312, r3 = 3.661, r4 = 5.661,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 5
&rst iat = 4, 4, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.070, r2 = 3.070, r3 = 3.490, r4 = 5.490,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 6
&rst iat = 4, 2, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
r1 = 0.014, r2 = 3.914, r3 = 4.649, r4 = 6.649,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 7
&rst iat = 4, 4, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
r1 = 0.069, r2 = 2.569, r3 = 2.764, r4 = 4.764,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 8
&rst iat = 4, 4, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
r1 = 0.049, r2 = 3.749, r3 = 3.901, r4 = 5.901,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 9
&rst iat = 4, 4, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.019, r2 = 2.719, r3 = 3.225, r4 = 5.225,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 10
&rst iat = 4, 4, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
r1 = 0.048, r2 = 2.248, r3 = 2.348, r4 = 4.348,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 11
&rst iat = 4, 4, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.096, r2 = 2.296, r3 = 2.410, r4 = 4.410,
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 = 0.074, r2 = 2.374, r3 = 2.506, r4 = 4.506,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 13
&rst iat = 4, 4, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
r1 = 0.088, r2 = 2.788, r3 = 3.395, r4 = 5.395,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 14
&rst iat = 4, 4, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
r1 = 0.027, r2 = 2.527, r3 = 2.716, r4 = 4.716,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 15
&rst iat = 6, 6, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.017, r2 = 2.717, r3 = 2.907, r4 = 4.907,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 16
&rst iat = 6, 4, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
r1 = 0.026, r2 = 2.626, r3 = 2.967, r4 = 4.967,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 17
&rst iat = 6, 6, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
r1 = 0.070, r2 = 2.170, r3 = 2.274, r4 = 4.274,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 18
&rst iat = 6, 6, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.076, r2 = 2.376, r3 = 2.524, r4 = 4.524,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 19
&rst iat = 6, 6, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.069, r2 = 2.369, r3 = 2.584, r4 = 4.584,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 20
&rst iat = 8, 8, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 0.025, r2 = 3.425, r3 = 3.625, r4 = 5.625,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 21
&rst iat = 8, 8, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.035, r2 = 2.635, r3 = 3.358, r4 = 5.358,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 22
&rst iat = 8, 8, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
r1 = 0.080, r2 = 2.180, r3 = 2.380, r4 = 4.380,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 23
&rst iat = 8, 8, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.075, r2 = 2.675, r3 = 3.165, r4 = 5.165,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 24
&rst iat = 8, 8, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.036, r2 = 2.436, r3 = 2.614, r4 = 4.614,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 25
&rst iat = 10, 10, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.083, r2 = 2.683, r3 = 2.912, r4 = 4.912,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 26
&rst iat = 10, 8, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
r1 = 0.013, r2 = 2.713, r3 = 2.907, r4 = 4.907,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 27
# distance constraint number 28
&rst iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
r1 = 0.062, r2 = 2.162, r3 = 2.262, r4 = 4.262,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 29
&rst iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.053, r2 = 2.353, r3 = 2.507, r4 = 4.507,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 30
&rst iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.023, r2 = 2.323, r3 = 2.514, r4 = 4.514,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 31
&rst iat = 12, 12, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.049, r2 = 3.049, r3 = 3.398, r4 = 5.398,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 32
&rst iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
r1 = 0.073, r2 = 2.873, r3 = 3.107, r4 = 5.107,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 33
&rst iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.096, r2 = 2.996, r3 = 3.858, r4 = 5.858,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 34
&rst iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.062, r2 = 2.462, r3 = 2.704, r4 = 4.704,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 35
&rst iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.027, r2 = 2.327, r3 = 2.489, r4 = 4.489,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 36
&rst iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
r1 = 0.025, r2 = 2.725, r3 = 3.198, r4 = 5.198,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 37
&rst iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
r1 = 0.048, r2 = 2.448, r3 = 2.646, r4 = 4.646,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 38
&rst iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.009, r2 = 2.509, r3 = 2.724, r4 = 4.724,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 39
&rst iat = 15, 15, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.098, r2 = 2.598, r3 = 2.855, r4 = 4.855,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 40
&rst iat = 15, 15, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
r1 = 0.012, r2 = 3.312, r3 = 3.661, r4 = 5.661,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 41
&rst iat = 17, 17, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.070, r2 = 3.070, r3 = 3.490, r4 = 5.490,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 42
&rst iat = 17, 15, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
r1 = 0.016, r2 = 3.916, r3 = 4.644, r4 = 6.644,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 43
&rst iat = 17, 17, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
r1 = 0.069, r2 = 2.569, r3 = 2.764, r4 = 4.764,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 44
&rst iat = 17, 17, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
r1 = 0.049, r2 = 3.749, r3 = 3.901, r4 = 5.901,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 45
&rst iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.019, r2 = 2.719, r3 = 3.225, r4 = 5.225,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 46
&rst iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
r1 = 0.048, r2 = 2.248, r3 = 2.348, r4 = 4.348,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 47
&rst iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.096, r2 = 2.296, r3 = 2.410, r4 = 4.410,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 48
&rst iat = 17, 17, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.074, r2 = 2.374, r3 = 2.506, r4 = 4.506,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 49
&rst iat = 17, 17, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
r1 = 0.088, r2 = 2.788, r3 = 3.395, r4 = 5.395,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 50
&rst iat = 17, 17, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
r1 = 0.027, r2 = 2.527, r3 = 2.716, r4 = 4.716,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 51
&rst iat = 19, 19, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.017, r2 = 2.717, r3 = 2.907, r4 = 4.907,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 52
&rst iat = 19, 17, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
r1 = 0.025, r2 = 2.625, r3 = 2.972, r4 = 4.972,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 53
&rst iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
r1 = 0.070, r2 = 2.170, r3 = 2.274, r4 = 4.274,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 54
&rst iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.076, r2 = 2.376, r3 = 2.524, r4 = 4.524,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 55
&rst iat = 19, 19, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.069, r2 = 2.369, r3 = 2.584, r4 = 4.584,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 56
&rst iat = 21, 21, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 0.025, r2 = 3.425, r3 = 3.625, r4 = 5.625,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 57
&rst iat = 21, 21, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.035, r2 = 2.635, r3 = 3.358, r4 = 5.358,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 58
&rst iat = 21, 21, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
r1 = 0.080, r2 = 2.180, r3 = 2.380, r4 = 4.380,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 59
&rst iat = 21, 21, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.075, r2 = 2.675, r3 = 3.165, r4 = 5.165,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 60
&rst iat = 21, 21, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.036, r2 = 2.436, r3 = 2.614, r4 = 4.614,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 61
&rst iat = 23, 23, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.083, r2 = 2.683, r3 = 2.912, r4 = 4.912,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 62
&rst iat = 23, 21, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
r1 = 0.013, r2 = 2.713, r3 = 2.907, r4 = 4.907,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 63
# distance constraint number 64
&rst iat = 23, 23, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
r1 = 0.062, r2 = 2.162, r3 = 2.262, r4 = 4.262,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 65
&rst iat = 23, 23, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.053, r2 = 2.353, r3 = 2.507, r4 = 4.507,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 66
&rst iat = 23, 23, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.023, r2 = 2.323, r3 = 2.514, r4 = 4.514,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 67
&rst iat = 25, 25, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.049, r2 = 3.049, r3 = 3.398, r4 = 5.398,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 68
&rst iat = 25, 25, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
r1 = 0.073, r2 = 2.873, r3 = 3.107, r4 = 5.107,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 69
&rst iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.096, r2 = 2.996, r3 = 3.858, r4 = 5.858,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 70
&rst iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.062, r2 = 2.462, r3 = 2.704, r4 = 4.704,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 71
&rst iat = 25, 25, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.027, r2 = 2.327, r3 = 2.489, r4 = 4.489,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 72
&rst iat = 25, 25, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
r1 = 0.025, r2 = 2.725, r3 = 3.198, r4 = 5.198,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 73
&rst iat = 2, 2, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.070, r2 = 3.170, r3 = 3.315, r4 = 5.315,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 74
&rst iat = 2, 2, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
r1 = 0.062, r2 = 3.262, r3 = 3.362, r4 = 5.362,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 75
&rst iat = 2, 2, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
r1 = 0.035, r2 = 2.635, r3 = 2.835, r4 = 4.835,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 76
&rst iat = 2, 2, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
r1 = 0.004, r2 = 3.604, r3 = 4.116, r4 = 6.116,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 77
&rst iat = 2, 2, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.059, r2 = 3.559, r3 = 3.896, r4 = 5.896,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 78
&rst iat = 4, 2, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
r1 = 0.031, r2 = 3.631, r3 = 3.934, r4 = 5.934,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 79
&rst iat = 4, 2, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
r1 = 0.098, r2 = 3.298, r3 = 3.407, r4 = 5.407,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 80
&rst iat = 4, 4, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 0.034, r2 = 3.634, r3 = 3.851, r4 = 5.851,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 81
&rst iat = 4, 4, iresid = 1, atnam(1)='H2',atnam(2)='H1''',
r1 = 0.045, r2 = 3.445, r3 = 3.645, r4 = 5.645,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 82
&rst iat = 4, 4, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 0.085, r2 = 3.585, r3 = 3.715, r4 = 5.715,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 83
&rst iat = 4, 4, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
r1 = 0.037, r2 = 3.937, r3 = 4.153, r4 = 6.153,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 84
&rst iat = 4, 4, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
r1 = 0.085, r2 = 4.185, r3 = 5.105, r4 = 7.105,
rk2 =5.000, rk3 =5.000, &end
# distance constraint number 85
&rst iat = 6, 4, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
r1 = 0.041, r2 = 3.641, r3 = 4.069, r4 = 6.069,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 86
&rst iat = 6, 4, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
r1 = 0.067, r2 = 3.367, r3 = 3.743, r4 = 5.743,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 87
&rst iat = 6, 6, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
r1 = 0.034, r2 = 3.834, r3 = 5.231, r4 = 7.231,
rk2 =5.000, rk3 =5.000, &end
# distance constraint number 88
&rst iat = 6, 6, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
r1 = 0.075, r2 = 3.675, r3 = 3.915, r4 = 5.915,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 89
# distance constraint number 90
# distance constraint number 91
&rst iat = 6, 4, iresid = 1, atnam(1)='H5',atnam(2)='H2''2',
r1 = 0.049, r2 = 3.549, r3 = 3.816, r4 = 5.816,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 92
&rst iat = 6, 6, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
r1 = 0.010, r2 = 2.410, r3 = 2.610, r4 = 4.610,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 93
&rst iat = 6, 6, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
r1 = 0.050, r2 = 3.450, r3 = 3.635, r4 = 5.635,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 94
&rst iat = 6, 6, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.054, r2 = 3.154, r3 = 3.661, r4 = 5.661,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 95
&rst iat = 6, 6, iresid = 1, atnam(1)='H2''1',atnam(2)='H5',
r1 = 0.006, r2 = 3.906, r3 = 6.221, r4 = 8.221,
rk2 =5.000, rk3 =5.000, &end
# distance constraint number 96
&rst iat = 6, 6, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
r1 = 0.009, r2 = 3.109, r3 = 3.331, r4 = 5.331,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 97
&rst iat = 8, 8, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.004, r2 = 3.204, r3 = 3.316, r4 = 5.316,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 98
&rst iat = 8, 8, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 0.015, r2 = 3.415, r3 = 3.810, r4 = 5.810,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 99
&rst iat = 8, 8, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
r1 = 0.051, r2 = 2.651, r3 = 4.229, r4 = 6.229,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 100
&rst iat = 8, 8, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
r1 = 0.084, r2 = 2.684, r3 = 3.356, r4 = 5.356,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 101
&rst iat = 10, 8, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
r1 = 0.054, r2 = 3.054, r3 = 3.471, r4 = 5.471,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 102
&rst iat = 10, 10, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
r1 = 0.048, r2 = 4.048, r3 = 4.482, r4 = 6.482,
rk2 =5.000, rk3 =5.000, &end
# distance constraint number 103
&rst iat = 10, 10, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
r1 = 0.069, r2 = 3.569, r3 = 3.866, r4 = 5.866,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 104
# distance constraint number 105
&rst iat = 140 , 121,
r1 = 0.044, r2 = 3.644, r3 = 4.351, r4 = 6.351,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 106
&rst iat = 140 , 122,
r1 = 0.066, r2 = 3.466, r3 = 4.234, r4 = 6.234,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 107
&rst iat = 10, 10, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 0.093, r2 = 3.593, r3 = 3.767, r4 = 5.767,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 108
&rst iat = 10, 10, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
r1 = 0.010, r2 = 3.210, r3 = 3.310, r4 = 5.310,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 109
&rst iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.099, r2 = 2.999, r3 = 3.241, r4 = 5.241,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 110
&rst iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
r1 = 0.060, r2 = 2.660, r3 = 2.860, r4 = 4.860,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 111
&rst iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
r1 = 0.075, r2 = 3.375, r3 = 3.580, r4 = 5.580,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 112
&rst iat = 12, 12, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
r1 = 0.018, r2 = 3.918, r3 = 4.017, r4 = 6.017,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 113
&rst iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 0.070, r2 = 3.770, r3 = 4.220, r4 = 6.220,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 114
&rst iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
r1 = 0.071, r2 = 3.871, r3 = 4.279, r4 = 6.279,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 115
&rst iat = 15, 15, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.070, r2 = 3.170, r3 = 3.315, r4 = 5.315,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 116
&rst iat = 15, 15, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
r1 = 0.062, r2 = 3.262, r3 = 3.362, r4 = 5.362,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 117
&rst iat = 15, 15, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
r1 = 0.035, r2 = 2.635, r3 = 2.835, r4 = 4.835,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 118
&rst iat = 15, 15, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
r1 = 0.004, r2 = 3.604, r3 = 4.116, r4 = 6.116,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 119
&rst iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.059, r2 = 3.559, r3 = 3.896, r4 = 5.896,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 120
&rst iat = 17, 15, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
r1 = 0.031, r2 = 3.631, r3 = 3.934, r4 = 5.934,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 121
&rst iat = 17, 15, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
r1 = 0.098, r2 = 3.298, r3 = 3.407, r4 = 5.407,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 122
&rst iat = 17, 17, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 0.034, r2 = 3.634, r3 = 3.851, r4 = 5.851,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 123
&rst iat = 17, 17, iresid = 1, atnam(1)='H2',atnam(2)='H1''',
r1 = 0.045, r2 = 3.445, r3 = 3.645, r4 = 5.645,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 124
&rst iat = 17, 17, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 0.085, r2 = 3.585, r3 = 3.715, r4 = 5.715,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 125
&rst iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
r1 = 0.037, r2 = 3.937, r3 = 4.153, r4 = 6.153,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 126
&rst iat = 17, 17, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
r1 = 0.085, r2 = 4.185, r3 = 5.105, r4 = 7.105,
rk2 =5.000, rk3 =5.000, &end
# distance constraint number 127
&rst iat = 19, 17, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
r1 = 0.041, r2 = 3.641, r3 = 4.069, r4 = 6.069,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 128
&rst iat = 19, 17, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
r1 = 0.067, r2 = 3.367, r3 = 3.743, r4 = 5.743,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 129
&rst iat = 19, 19, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
r1 = 0.034, r2 = 3.834, r3 = 5.231, r4 = 7.231,
rk2 =5.000, rk3 =5.000, &end
# distance constraint number 130
&rst iat = 19, 19, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
r1 = 0.075, r2 = 3.675, r3 = 3.915, r4 = 5.915,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 131
# distance constraint number 132
# distance constraint number 133
&rst iat = 19, 17, iresid = 1, atnam(1)='H5',atnam(2)='H2''2',
r1 = 0.049, r2 = 3.549, r3 = 3.816, r4 = 5.816,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 134
&rst iat = 19, 19, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
r1 = 0.010, r2 = 2.410, r3 = 2.610, r4 = 4.610,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 135
&rst iat = 19, 19, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
r1 = 0.050, r2 = 3.450, r3 = 3.635, r4 = 5.635,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 136
&rst iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.054, r2 = 3.154, r3 = 3.661, r4 = 5.661,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 137
&rst iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H5',
r1 = 0.006, r2 = 3.906, r3 = 6.221, r4 = 8.221,
rk2 =5.000, rk3 =5.000, &end
# distance constraint number 138
&rst iat = 19, 19, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
r1 = 0.009, r2 = 3.109, r3 = 3.331, r4 = 5.331,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 139
&rst iat = 21, 21, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.004, r2 = 3.204, r3 = 3.316, r4 = 5.316,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 140
&rst iat = 21, 21, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 0.015, r2 = 3.415, r3 = 3.810, r4 = 5.810,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 141
&rst iat = 21, 21, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
r1 = 0.054, r2 = 2.654, r3 = 4.216, r4 = 6.216,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 142
&rst iat = 21, 21, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
r1 = 0.084, r2 = 2.684, r3 = 3.356, r4 = 5.356,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 143
&rst iat = 23, 21, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
r1 = 0.054, r2 = 3.054, r3 = 3.471, r4 = 5.471,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 144
&rst iat = 23, 23, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
r1 = 0.048, r2 = 4.048, r3 = 4.482, r4 = 6.482,
rk2 =5.000, rk3 =5.000, &end
# distance constraint number 145
&rst iat = 23, 23, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
r1 = 0.069, r2 = 3.569, r3 = 3.866, r4 = 5.866,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 146
# distance constraint number 147
&rst iat = 329 , 310,
r1 = 0.044, r2 = 3.644, r3 = 4.351, r4 = 6.351,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 148
&rst iat = 329 , 311,
r1 = 0.066, r2 = 3.466, r3 = 4.234, r4 = 6.234,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 149
&rst iat = 23, 23, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 0.093, r2 = 3.593, r3 = 3.767, r4 = 5.767,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 150
&rst iat = 23, 23, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
r1 = 0.010, r2 = 3.210, r3 = 3.310, r4 = 5.310,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 151
&rst iat = 23, 23, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.099, r2 = 2.999, r3 = 3.241, r4 = 5.241,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 152
&rst iat = 23, 23, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
r1 = 0.060, r2 = 2.660, r3 = 2.860, r4 = 4.860,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 153
&rst iat = 23, 23, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
r1 = 0.075, r2 = 3.375, r3 = 3.580, r4 = 5.580,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 154
&rst iat = 25, 25, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
r1 = 0.018, r2 = 3.918, r3 = 4.017, r4 = 6.017,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 155
&rst iat = 25, 25, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 0.070, r2 = 3.770, r3 = 4.220, r4 = 6.220,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 156
&rst iat = 25, 25, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
r1 = 0.071, r2 = 3.871, r3 = 4.279, r4 = 6.279,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 157
&rst iat = 4, 2, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 0.055, r2 = 4.155, r3 = 4.355, r4 = 6.355,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 158
&rst iat = 4, 4, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
r1 = 0.005, r2 = 4.605, r3 = 4.805, r4 = 6.805,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 159
# distance constraint number 160
&rst iat = 6, 4, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
r1 = 0.015, r2 = 4.315, r3 = 4.515, r4 = 6.515,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 161
&rst iat = 6, 6, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 0.080, r2 = 3.680, r3 = 3.880, r4 = 5.880,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 162
&rst iat = 6, 6, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
r1 = 0.030, r2 = 4.030, r3 = 5.120, r4 = 7.120,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 163
&rst iat = 10, 8, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
r1 = 0.085, r2 = 3.585, r3 = 3.785, r4 = 5.785,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 164
# distance constraint number 165
&rst iat = 140 , 119,
r1 = 0.025, r2 = 4.025, r3 = 4.625, r4 = 6.625,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 166
&rst iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
r1 = 0.070, r2 = 3.770, r3 = 4.040, r4 = 6.040,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 167
&rst iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
r1 = 0.000, r2 = 3.900, r3 = 4.180, r4 = 6.180,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 168
&rst iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
r1 = 0.000, r2 = 1.995, r3 = 2.195, r4 = 4.195,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 169
&rst iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
r1 = 0.065, r2 = 2.565, r3 = 2.765, r4 = 4.765,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 170
&rst iat = 17, 15, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 0.055, r2 = 4.155, r3 = 4.355, r4 = 6.355,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 171
&rst iat = 17, 17, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
r1 = 0.005, r2 = 4.605, r3 = 4.805, r4 = 6.805,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 172
# distance constraint number 173
&rst iat = 19, 17, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
r1 = 0.015, r2 = 4.315, r3 = 4.515, r4 = 6.515,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 174
&rst iat = 19, 19, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 0.080, r2 = 3.680, r3 = 3.880, r4 = 5.880,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 175
&rst iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
r1 = 0.030, r2 = 4.030, r3 = 5.130, r4 = 7.130,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 176
&rst iat = 23, 21, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
r1 = 0.085, r2 = 3.585, r3 = 3.785, r4 = 5.785,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 177
# distance constraint number 178
&rst iat = 329 , 308,
r1 = 0.025, r2 = 4.025, r3 = 4.625, r4 = 6.625,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 179
&rst iat = 23, 23, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
r1 = 0.070, r2 = 3.770, r3 = 4.040, r4 = 6.040,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 180
&rst iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
r1 = 0.000, r2 = 3.900, r3 = 4.180, r4 = 6.180,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 181
&rst iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
r1 = 0.000, r2 = 1.995, r3 = 2.195, r4 = 4.195,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 182
&rst iat = 25, 25, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
r1 = 0.065, r2 = 2.565, r3 = 2.765, r4 = 4.765,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 183
# distance constraint number 184
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