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 |
|
|
13417 |
1uqd   |
cing | 1-original | 1 | AMBER | distance | NOE | simple |
# distance constraint number 1
&rst iat = 2, 2, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.032, r2 = 2.732, r3 = 2.832, r4 = 4.832,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 2
&rst iat = 2, 2, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
r1 = 0.075, r2 = 4.075, r3 = 4.230, r4 = 6.230,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 3
# distance constraint number 4
&rst iat = 2, 2, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
r1 = 0.040, r2 = 2.440, r3 = 2.640, r4 = 4.640,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 5
&rst iat = 2, 2, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
r1 = 0.056, r2 = 3.356, r3 = 3.591, r4 = 5.591,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 6
&rst iat = 2, 2, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.092, r2 = 3.092, r3 = 3.708, r4 = 5.708,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 7
&rst iat = 2, 2, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
r1 = 0.023, r2 = 2.323, r3 = 2.423, r4 = 4.423,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 8
&rst iat = 2, 2, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.088, r2 = 2.488, r3 = 2.588, r4 = 4.588,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 9
&rst iat = 2, 2, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
r1 = 0.012, r2 = 3.512, r3 = 4.603, r4 = 6.603,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 10
&rst iat = 2, 2, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
r1 = 0.085, r2 = 2.985, r3 = 3.249, r4 = 5.249,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 11
&rst iat = 4, 4, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.079, r2 = 2.979, r3 = 3.121, r4 = 5.121,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 12
&rst iat = 4, 2, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 0.000, r2 = 4.200, r3 = 4.450, r4 = 6.450,
rk2 =2.000, rk3 =2.000, &end
# distance constraint number 13
&rst iat = 4, 2, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
r1 = 0.067, r2 = 3.667, r3 = 3.973, r4 = 5.973,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 14
&rst iat = 4, 2, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
r1 = 0.092, r2 = 3.292, r3 = 3.412, r4 = 5.412,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 15
# distance constraint number 16
&rst iat = 4, 4, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
r1 = 0.059, r2 = 4.459, r3 = 4.776, r4 = 6.776,
rk2 =2.000, rk3 =2.000, &end
# distance constraint number 17
&rst iat = 4, 4, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 0.055, r2 = 3.455, r3 = 3.735, r4 = 5.735,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 18
&rst iat = 4, 4, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
r1 = 0.019, r2 = 3.119, r3 = 3.298, r4 = 5.298,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 19
# distance constraint number 20
&rst iat = 4, 4, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
r1 = 0.050, r2 = 3.450, r3 = 3.550, r4 = 5.550,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 21
&rst iat = 4, 4, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.003, r2 = 2.603, r3 = 2.734, r4 = 4.734,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 22
&rst iat = 4, 4, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
r1 = 0.032, r2 = 2.232, r3 = 2.332, r4 = 4.332,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 23
&rst iat = 4, 4, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.002, r2 = 2.602, r3 = 2.731, r4 = 4.731,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 24
&rst iat = 4, 4, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
r1 = 0.053, r2 = 3.853, r3 = 3.953, r4 = 5.953,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 25
&rst iat = 4, 4, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.065, r2 = 2.365, r3 = 2.465, r4 = 4.465,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 26
# distance constraint number 27
&rst iat = 4, 4, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
r1 = 0.077, r2 = 2.877, r3 = 3.037, r4 = 5.037,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 28
&rst iat = 6, 6, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.064, r2 = 2.864, r3 = 2.969, r4 = 4.969,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 29
&rst iat = 6, 4, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 0.032, r2 = 2.932, r3 = 3.058, r4 = 5.058,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 30
&rst iat = 6, 4, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
r1 = 0.013, r2 = 2.613, r3 = 2.773, r4 = 4.773,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 31
&rst iat = 6, 6, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
r1 = 0.094, r2 = 4.294, r3 = 4.441, r4 = 6.441,
rk2 =2.000, rk3 =2.000, &end
# distance constraint number 32
&rst iat = 6, 6, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 0.055, r2 = 3.355, r3 = 3.642, r4 = 5.642,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 33
&rst iat = 6, 6, iresid = 1, atnam(1)='H2',atnam(2)='H1''',
r1 = 0.020, r2 = 4.320, r3 = 4.580, r4 = 6.580,
rk2 =2.000, rk3 =2.000, &end
# distance constraint number 34
&rst iat = 6, 6, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
r1 = 0.056, r2 = 2.656, r3 = 2.761, r4 = 4.761,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 35
&rst iat = 6, 6, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 0.025, r2 = 3.525, r3 = 3.838, r4 = 5.838,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 36
&rst iat = 6, 6, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
r1 = 0.023, r2 = 3.323, r3 = 3.554, r4 = 5.554,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 37
&rst iat = 6, 6, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
r1 = 0.027, r2 = 3.527, r3 = 4.460, r4 = 6.460,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 38
&rst iat = 6, 6, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.079, r2 = 2.579, r3 = 2.714, r4 = 4.714,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 39
&rst iat = 6, 6, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
r1 = 0.065, r2 = 2.065, r3 = 2.165, r4 = 4.165,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 40
&rst iat = 6, 6, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.057, r2 = 2.357, r3 = 2.457, r4 = 4.457,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 41
&rst iat = 6, 6, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
r1 = 0.091, r2 = 3.591, r3 = 3.769, r4 = 5.769,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 42
&rst iat = 6, 6, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.028, r2 = 2.228, r3 = 2.328, r4 = 4.328,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 43
&rst iat = 6, 6, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
r1 = 0.053, r2 = 2.753, r3 = 3.301, r4 = 5.301,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 44
&rst iat = 6, 6, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
r1 = 0.096, r2 = 2.596, r3 = 2.724, r4 = 4.724,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 45
&rst iat = 8, 6, iresid = 1, atnam(1)='H1''',atnam(2)='H2',
r1 = 0.045, r2 = 3.545, r3 = 3.645, r4 = 5.645,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 46
&rst iat = 8, 8, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.050, r2 = 2.350, r3 = 2.450, r4 = 4.450,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 47
&rst iat = 8, 6, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
r1 = 0.056, r2 = 3.256, r3 = 3.441, r4 = 5.441,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 48
&rst iat = 8, 6, iresid = 1, atnam(1)='H6',atnam(2)='H8',
r1 = 0.092, r2 = 4.292, r3 = 5.044, r4 = 7.044,
rk2 =5.000, rk3 =5.000, &end
# distance constraint number 49
&rst iat = 8, 6, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
r1 = 0.055, r2 = 3.855, r3 = 4.168, r4 = 6.168,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 50
&rst iat = 8, 6, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
r1 = 0.049, r2 = 2.849, r3 = 2.981, r4 = 4.981,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 51
&rst iat = 8, 6, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
r1 = 0.040, r2 = 2.440, r3 = 2.540, r4 = 4.540,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 52
&rst iat = 8, 8, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
r1 = 0.068, r2 = 3.268, r3 = 3.658, r4 = 5.658,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 53
&rst iat = 110 , 73,
r1 = 0.062, r2 = 4.362, r3 = 5.008, r4 = 6.608,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 54
&rst iat = 110 , 76,
r1 = 0.039, r2 = 3.239, r3 = 3.998, r4 = 5.998,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 55
&rst iat = 110 , 89,
r1 = 0.048, r2 = 4.348, r3 = 4.967, r4 = 6.967,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 56
&rst iat = 110 , 91,
igr1 = 111, 112, 113,
r1 = 0.072, r2 = 3.372, r3 = 3.921, r4 = 5.921,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 57
&rst iat = 110 , 92,
r1 = 0.033, r2 = 3.433, r3 = 3.933, r4 = 5.933,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 58
&rst iat = 8, 8, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
r1 = 0.070, r2 = 2.470, r3 = 2.570, r4 = 4.570,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 59
&rst iat = 8, 8, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
r1 = 0.000, r2 = 3.100, r3 = 3.427, r4 = 5.427,
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 = 0.050, r2 = 3.150, r3 = 3.476, r4 = 5.476,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 61
&rst iat = 8, 8, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
r1 = 0.018, r2 = 2.118, r3 = 2.218, r4 = 4.218,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 62
&rst iat = 8, 8, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
r1 = 0.008, r2 = 2.908, r3 = 3.008, r4 = 5.008,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 63
&rst iat = 8, 8, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.047, r2 = 2.247, r3 = 2.347, r4 = 4.347,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 64
&rst iat = 8, 8, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
r1 = 0.035, r2 = 2.735, r3 = 3.001, r4 = 5.001,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 65
&rst iat = 10, 10, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.033, r2 = 2.633, r3 = 2.733, r4 = 4.733,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 66
&rst iat = 10, 8, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
r1 = 0.041, r2 = 3.641, r3 = 3.976, r4 = 5.976,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 67
&rst iat = 10, 8, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
r1 = 0.023, r2 = 2.623, r3 = 2.747, r4 = 4.747,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 68
&rst iat = 10, 10, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
r1 = 0.042, r2 = 3.642, r3 = 3.742, r4 = 5.742,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 69
&rst iat = 10, 10, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
r1 = 0.053, r2 = 3.153, r3 = 3.297, r4 = 5.297,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 70
# distance constraint number 71
&rst iat = 142, 110,
r1 = 0.095, r2 = 4.295, r3 = 5.025, r4 = 7.025,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 72
# distance constraint number 73
&rst iat = 10, 10, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
r1 = 0.061, r2 = 2.361, r3 = 2.484, r4 = 4.484,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 74
&rst iat = 10, 10, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 0.081, r2 = 2.881, r3 = 7.407, r4 = 9.407,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 75
&rst iat = 10, 10, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
r1 = 0.001, r2 = 2.901, r3 = 3.112, r4 = 5.112,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 76
&rst iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
r1 = 0.055, r2 = 3.155, r3 = 3.481, r4 = 5.481,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 77
&rst iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.032, r2 = 3.132, r3 = 4.388, r4 = 6.388,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 78
&rst iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.055, r2 = 2.055, r3 = 2.255, r4 = 4.255,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 79
&rst iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
r1 = 0.017, r2 = 2.917, r3 = 3.103, r4 = 5.103,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 80
&rst iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.025, r2 = 2.025, r3 = 2.125, r4 = 4.125,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 81
&rst iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
r1 = 0.024, r2 = 2.524, r3 = 3.103, r4 = 5.103,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 82
&rst iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
r1 = 0.044, r2 = 2.844, r3 = 2.993, r4 = 4.993,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 83
&rst iat = 12, 10, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
r1 = 0.030, r2 = 3.930, r3 = 4.130, r4 = 6.130,
rk2 =5.000, rk3 =5.000, &end
# distance constraint number 84
&rst iat = 12, 12, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.045, r2 = 2.945, r3 = 3.062, r4 = 5.062,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 85
&rst iat = 12, 10, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 0.060, r2 = 3.660, r3 = 3.860, r4 = 5.860,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 86
&rst iat = 12, 10, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
r1 = 0.013, r2 = 4.213, r3 = 4.477, r4 = 6.477,
rk2 =2.000, rk3 =2.000, &end
# distance constraint number 87
&rst iat = 12, 10, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
r1 = 0.063, r2 = 3.363, r3 = 3.710, r4 = 5.710,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 88
&rst iat = 12, 12, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
r1 = 0.035, r2 = 4.335, r3 = 4.510, r4 = 6.510,
rk2 =2.000, rk3 =2.000, &end
# distance constraint number 89
&rst iat = 12, 12, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 0.018, r2 = 3.518, r3 = 3.799, r4 = 5.799,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 90
&rst iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
r1 = 0.019, r2 = 2.719, r3 = 2.831, r4 = 4.831,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 91
&rst iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 0.091, r2 = 3.491, r3 = 3.953, r4 = 5.953,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 92
&rst iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
r1 = 0.081, r2 = 3.181, r3 = 3.355, r4 = 5.355,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 93
&rst iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
r1 = 0.070, r2 = 3.970, r3 = 4.510, r4 = 6.510,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 94
&rst iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.004, r2 = 2.704, r3 = 2.976, r4 = 4.976,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 95
&rst iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
r1 = 0.013, r2 = 2.213, r3 = 2.313, r4 = 4.313,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 96
&rst iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.002, r2 = 2.402, r3 = 2.502, r4 = 4.502,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 97
&rst iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
r1 = 0.052, r2 = 3.252, r3 = 3.542, r4 = 5.542,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 98
&rst iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.067, r2 = 2.167, r3 = 2.267, r4 = 4.267,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 99
# distance constraint number 100
&rst iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
r1 = 0.014, r2 = 2.614, r3 = 2.750, r4 = 4.750,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 101
&rst iat = 15, 15, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.032, r2 = 2.732, r3 = 2.832, r4 = 4.832,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 102
&rst iat = 15, 15, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
r1 = 0.075, r2 = 4.075, r3 = 4.230, r4 = 6.230,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 103
# distance constraint number 104
&rst iat = 15, 15, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
r1 = 0.040, r2 = 2.440, r3 = 2.640, r4 = 4.640,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 105
&rst iat = 15, 15, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
r1 = 0.056, r2 = 3.356, r3 = 3.591, r4 = 5.591,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 106
&rst iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.092, r2 = 3.092, r3 = 3.708, r4 = 5.708,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 107
&rst iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
r1 = 0.023, r2 = 2.323, r3 = 2.423, r4 = 4.423,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 108
&rst iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.088, r2 = 2.488, r3 = 2.588, r4 = 4.588,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 109
&rst iat = 15, 15, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
r1 = 0.017, r2 = 3.517, r3 = 4.603, r4 = 6.603,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 110
&rst iat = 15, 15, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
r1 = 0.085, r2 = 2.985, r3 = 3.249, r4 = 5.249,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 111
&rst iat = 17, 17, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.079, r2 = 2.979, r3 = 3.121, r4 = 5.121,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 112
&rst iat = 17, 15, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 0.000, r2 = 4.200, r3 = 4.450, r4 = 6.450,
rk2 =2.000, rk3 =2.000, &end
# distance constraint number 113
&rst iat = 17, 15, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
r1 = 0.067, r2 = 3.667, r3 = 3.973, r4 = 5.973,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 114
&rst iat = 17, 15, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
r1 = 0.092, r2 = 3.292, r3 = 3.412, r4 = 5.412,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 115
# distance constraint number 116
&rst iat = 17, 17, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
r1 = 0.059, r2 = 4.459, r3 = 4.776, r4 = 6.776,
rk2 =2.000, rk3 =2.000, &end
# distance constraint number 117
&rst iat = 17, 17, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 0.055, r2 = 3.455, r3 = 3.735, r4 = 5.735,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 118
&rst iat = 17, 17, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
r1 = 0.019, r2 = 3.119, r3 = 3.298, r4 = 5.298,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 119
# distance constraint number 120
&rst iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
r1 = 0.050, r2 = 3.450, r3 = 3.550, r4 = 5.550,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 121
&rst iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.003, r2 = 2.603, r3 = 2.734, r4 = 4.734,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 122
&rst iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
r1 = 0.032, r2 = 2.232, r3 = 2.332, r4 = 4.332,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 123
&rst iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.002, r2 = 2.602, r3 = 2.731, r4 = 4.731,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 124
&rst iat = 17, 17, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
r1 = 0.053, r2 = 3.853, r3 = 3.953, r4 = 5.953,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 125
&rst iat = 17, 17, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.065, r2 = 2.365, r3 = 2.465, r4 = 4.465,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 126
# distance constraint number 127
&rst iat = 17, 17, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
r1 = 0.077, r2 = 2.877, r3 = 3.037, r4 = 5.037,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 128
&rst iat = 19, 19, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.064, r2 = 2.864, r3 = 2.969, r4 = 4.969,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 129
&rst iat = 19, 17, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 0.032, r2 = 2.932, r3 = 3.058, r4 = 5.058,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 130
&rst iat = 19, 17, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
r1 = 0.013, r2 = 2.613, r3 = 2.773, r4 = 4.773,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 131
&rst iat = 19, 19, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
r1 = 0.094, r2 = 4.294, r3 = 4.441, r4 = 6.441,
rk2 =2.000, rk3 =2.000, &end
# distance constraint number 132
&rst iat = 19, 19, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 0.055, r2 = 3.355, r3 = 3.642, r4 = 5.642,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 133
&rst iat = 19, 19, iresid = 1, atnam(1)='H2',atnam(2)='H1''',
r1 = 0.020, r2 = 4.320, r3 = 4.580, r4 = 6.580,
rk2 =2.000, rk3 =2.000, &end
# distance constraint number 134
&rst iat = 19, 19, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
r1 = 0.056, r2 = 2.656, r3 = 2.761, r4 = 4.761,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 135
&rst iat = 19, 19, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 0.025, r2 = 3.525, r3 = 3.838, r4 = 5.838,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 136
&rst iat = 19, 19, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
r1 = 0.023, r2 = 3.323, r3 = 3.554, r4 = 5.554,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 137
&rst iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
r1 = 0.027, r2 = 3.527, r3 = 4.460, r4 = 6.460,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 138
&rst iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.079, r2 = 2.579, r3 = 2.714, r4 = 4.714,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 139
&rst iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
r1 = 0.065, r2 = 2.065, r3 = 2.165, r4 = 4.165,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 140
&rst iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.057, r2 = 2.357, r3 = 2.457, r4 = 4.457,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 141
&rst iat = 19, 19, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
r1 = 0.091, r2 = 3.591, r3 = 3.769, r4 = 5.769,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 142
&rst iat = 19, 19, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.028, r2 = 2.228, r3 = 2.328, r4 = 4.328,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 143
&rst iat = 19, 19, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
r1 = 0.053, r2 = 2.753, r3 = 3.301, r4 = 5.301,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 144
&rst iat = 19, 19, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
r1 = 0.096, r2 = 2.596, r3 = 2.724, r4 = 4.724,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 145
&rst iat = 21, 19, iresid = 1, atnam(1)='H1''',atnam(2)='H2',
r1 = 0.045, r2 = 3.545, r3 = 3.645, r4 = 5.645,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 146
&rst iat = 21, 21, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.050, r2 = 2.350, r3 = 2.450, r4 = 4.450,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 147
&rst iat = 21, 19, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
r1 = 0.056, r2 = 3.256, r3 = 3.441, r4 = 5.441,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 148
&rst iat = 21, 19, iresid = 1, atnam(1)='H6',atnam(2)='H8',
r1 = 0.092, r2 = 4.292, r3 = 5.044, r4 = 7.044,
rk2 =5.000, rk3 =5.000, &end
# distance constraint number 149
&rst iat = 21, 19, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
r1 = 0.055, r2 = 3.855, r3 = 4.168, r4 = 6.168,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 150
&rst iat = 21, 19, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
r1 = 0.049, r2 = 2.849, r3 = 2.981, r4 = 4.981,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 151
&rst iat = 21, 19, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
r1 = 0.040, r2 = 2.440, r3 = 2.540, r4 = 4.540,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 152
&rst iat = 21, 21, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
r1 = 0.068, r2 = 3.268, r3 = 3.658, r4 = 5.658,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 153
&rst iat = 299 , 262,
r1 = 0.062, r2 = 4.362, r3 = 5.008, r4 = 7.008,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 154
&rst iat = 299 , 265,
r1 = 0.039, r2 = 3.239, r3 = 3.998, r4 = 5.998,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 155
&rst iat = 299 , 278,
r1 = 0.048, r2 = 4.348, r3 = 4.967, r4 = 6.967,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 156
&rst iat = 299 , 280,
r1 = 0.072, r2 = 3.372, r3 = 3.921, r4 = 5.921,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 157
&rst iat = 299 , 281,
r1 = 0.033, r2 = 3.433, r3 = 3.933, r4 = 5.933,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 158
&rst iat = 21, 21, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
r1 = 0.070, r2 = 2.470, r3 = 2.570, r4 = 4.570,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 159
&rst iat = 21, 21, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
r1 = 0.000, r2 = 3.100, r3 = 3.427, r4 = 5.427,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 160
&rst iat = 21, 21, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
r1 = 0.050, r2 = 3.150, r3 = 3.476, r4 = 5.476,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 161
&rst iat = 21, 21, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
r1 = 0.018, r2 = 2.118, r3 = 2.218, r4 = 4.218,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 162
&rst iat = 21, 21, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
r1 = 0.008, r2 = 2.908, r3 = 3.008, r4 = 5.008,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 163
&rst iat = 21, 21, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.047, r2 = 2.247, r3 = 2.347, r4 = 4.347,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 164
&rst iat = 21, 21, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
r1 = 0.035, r2 = 2.735, r3 = 3.001, r4 = 5.001,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 165
&rst iat = 23, 23, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.033, r2 = 2.633, r3 = 2.733, r4 = 4.733,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 166
&rst iat = 23, 21, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
r1 = 0.041, r2 = 3.641, r3 = 3.976, r4 = 5.976,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 167
&rst iat = 23, 21, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
r1 = 0.023, r2 = 2.623, r3 = 2.747, r4 = 4.747,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 168
&rst iat = 23, 23, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
r1 = 0.042, r2 = 3.642, r3 = 3.742, r4 = 5.742,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 169
&rst iat = 23, 23, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
r1 = 0.053, r2 = 3.153, r3 = 3.297, r4 = 5.297,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 170
# distance constraint number 171
&rst iat = 331, 299 ,
r1 = 0.095, r2 = 4.295, r3 = 5.025, r4 = 7.025,
rk2 =5.000, rk3 =5.000, &end
# distance constraint number 172
# distance constraint number 173
&rst iat = 23, 23, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
r1 = 0.061, r2 = 2.361, r3 = 2.484, r4 = 4.484,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 174
&rst iat = 23, 23, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 0.081, r2 = 2.881, r3 = 7.407, r4 = 9.407,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 175
&rst iat = 23, 23, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
r1 = 0.001, r2 = 2.901, r3 = 3.112, r4 = 5.112,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 176
&rst iat = 23, 23, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
r1 = 0.055, r2 = 3.155, r3 = 3.481, r4 = 5.481,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 177
&rst iat = 23, 23, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.032, r2 = 3.132, r3 = 4.388, r4 = 6.388,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 178
&rst iat = 23, 23, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.055, r2 = 2.055, r3 = 2.255, r4 = 4.255,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 179
&rst iat = 23, 23, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
r1 = 0.017, r2 = 2.917, r3 = 3.103, r4 = 5.103,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 180
&rst iat = 23, 23, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.025, r2 = 2.025, r3 = 2.125, r4 = 4.125,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 181
&rst iat = 23, 23, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
r1 = 0.024, r2 = 2.524, r3 = 3.103, r4 = 5.103,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 182
&rst iat = 23, 23, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
r1 = 0.044, r2 = 2.844, r3 = 2.993, r4 = 4.993,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 183
&rst iat = 25, 23, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
r1 = 0.030, r2 = 3.930, r3 = 4.130, r4 = 6.130,
rk2 =5.000, rk3 =5.000, &end
# distance constraint number 184
&rst iat = 25, 25, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.045, r2 = 2.945, r3 = 3.062, r4 = 5.062,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 185
&rst iat = 25, 23, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 0.060, r2 = 3.660, r3 = 3.860, r4 = 5.860,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 186
&rst iat = 25, 23, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
r1 = 0.013, r2 = 4.213, r3 = 4.477, r4 = 6.477,
rk2 =2.000, rk3 =2.000, &end
# distance constraint number 187
&rst iat = 25, 23, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
r1 = 0.063, r2 = 3.363, r3 = 3.710, r4 = 5.710,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 188
&rst iat = 25, 25, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
r1 = 0.035, r2 = 4.335, r3 = 4.510, r4 = 6.510,
rk2 =2.000, rk3 =2.000, &end
# distance constraint number 189
&rst iat = 25, 25, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 0.018, r2 = 3.518, r3 = 3.799, r4 = 5.799,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 190
&rst iat = 25, 25, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
r1 = 0.019, r2 = 2.719, r3 = 2.831, r4 = 4.831,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 191
&rst iat = 25, 25, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 0.091, r2 = 3.491, r3 = 3.953, r4 = 5.953,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 192
&rst iat = 25, 25, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
r1 = 0.081, r2 = 3.181, r3 = 3.355, r4 = 5.355,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 193
&rst iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
r1 = 0.070, r2 = 3.970, r3 = 4.510, r4 = 6.510,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 194
&rst iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.004, r2 = 2.704, r3 = 2.976, r4 = 4.976,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 195
&rst iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
r1 = 0.013, r2 = 2.213, r3 = 2.313, r4 = 4.313,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 196
&rst iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.002, r2 = 2.402, r3 = 2.502, r4 = 4.502,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 197
&rst iat = 25, 25, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
r1 = 0.052, r2 = 3.252, r3 = 3.542, r4 = 5.542,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 198
&rst iat = 25, 25, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.067, r2 = 2.167, r3 = 2.267, r4 = 4.267,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 199
# distance constraint number 200
&rst iat = 25, 25, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
r1 = 0.014, r2 = 2.614, r3 = 2.750, r4 = 4.750,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 201
&rst iat = 8, 8, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
r1 = 0.069, r2 = 3.469, r3 = 4.006, r4 = 6.006,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 202
&rst iat = 21, 21, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
r1 = 0.069, r2 = 3.469, r3 = 4.006, r4 = 6.006,
rk2 =10.000, rk3 =10.000, &end
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