NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)

image mrblock_id pdb_id bmrb_id cing stage position program type subtype subsubtype
7177 1k2k 5339 cing 1-original 1 AMBER distance NOE simple


# d(CGTACG)2 at 288 K
# distance constraint number   1
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.047, r2 = 3.347, r3 = 3.543, r4 = 5.543,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number   2
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 0.010, r2 = 3.510, r3 = 5.390, r4 = 7.390,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number   3
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.017, r2 = 3.017, r3 = 3.123, r4 = 5.123,
       rk2 =8.000, rk3 =8.000, &end
# distance constraint number   4
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.051, r2 = 3.151, r3 = 3.339, r4 = 5.339,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number   5
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.080, r2 = 4.080, r3 = 4.180, r4 = 6.180,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number   6
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.090, r2 = 2.390, r3 = 2.530, r4 = 4.530,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number   7
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.082, r2 = 2.582, r3 = 2.745, r4 = 4.745,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number   8
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.015, r2 = 2.515, r3 = 2.668, r4 = 4.668,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number   9
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.009, r2 = 3.009, r3 = 3.121, r4 = 5.121,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  10
 &rst  iat =  4,  2, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.037, r2 = 4.137, r3 = 5.029, r4 = 7.029,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number  11
 &rst  iat =  4,  2, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.067, r2 = 3.467, r3 = 3.620, r4 = 5.620,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  12
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.044, r2 = 2.744, r3 = 2.899, r4 = 4.899,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  13
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.018, r2 = 4.218, r3 = 4.802, r4 = 6.802,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  14
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.001, r2 = 2.701, r3 = 2.916, r4 = 4.916,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  15
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.080, r2 = 2.380, r3 = 2.530, r4 = 4.530,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  16
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.088, r2 = 2.288, r3 = 2.446, r4 = 4.446,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  17
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.067, r2 = 4.167, r3 = 4.736, r4 = 6.736,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number  18
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.029, r2 = 2.329, r3 = 2.441, r4 = 4.441,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  19
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 0.043, r2 = 3.143, r3 = 3.477, r4 = 5.477,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  20
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.052, r2 = 2.652, r3 = 2.795, r4 = 4.795,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  21
 &rst  iat =  6,  4, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 0.033, r2 = 2.933, r3 = 3.254, r4 = 5.254,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  22
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.091, r2 = 2.791, r3 = 2.942, r4 = 4.942,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  23
 &rst  iat =  6,  4, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.081, r2 = 3.481, r3 = 3.649, r4 = 5.649,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  24
 &rst  iat =  6,  4, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 0.095, r2 = 3.095, r3 = 3.295, r4 = 5.295,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  25
 &rst  iat =  6,  4, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.063, r2 = 2.663, r3 = 2.827, r4 = 4.827,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  26
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.058, r2 = 3.358, r3 = 3.642, r4 = 5.642,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  27
# &rst  iat = -1 ,  40,
#       igr1 =  79,  80,  81,
#       r1 = 0.041, r2 = 4.641, r3 = 5.235, r4 = 7.235,
#       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  28
# &rst  iat = -1 ,  43,
#       igr1 =  79,  80,  81,
#       r1 = 0.096, r2 = 3.896, r3 = 4.558, r4 = 6.558,
#       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  29
# &rst  iat = -1 ,  59,
#       igr1 =  79,  80,  81,
#       r1 = 0.033, r2 = 3.733, r3 = 4.647, r4 = 6.647,
#       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  30
# &rst  iat = -1 ,  60,
#       igr1 =  79,  80,  81,
#       r1 = 0.015, r2 = 3.515, r3 = 4.199, r4 = 6.199,
#       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  31
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.037, r2 = 3.337, r3 = 3.479, r4 = 5.479,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  32
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.087, r2 = 2.087, r3 = 2.266, r4 = 4.266,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  33
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.053, r2 = 4.253, r3 = 4.697, r4 = 6.697,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  34
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.068, r2 = 2.368, r3 = 2.522, r4 = 4.522,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  35
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.077, r2 = 3.577, r3 = 3.869, r4 = 5.869,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  36
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.036, r2 = 2.936, r3 = 3.171, r4 = 5.171,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  37
 &rst  iat =  8,  6, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.076, r2 = 3.776, r3 = 4.480, r4 = 6.480,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number  38
 &rst  iat =  8,  6, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.081, r2 = 3.781, r3 = 7.699, r4 = 9.699,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  39
 &rst  iat =  8,  6, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.019, r2 = 3.019, r3 = 3.244, r4 = 5.244,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  40
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.027, r2 = 3.727, r3 = 3.827, r4 = 5.827,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  41
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.022, r2 = 2.722, r3 = 2.868, r4 = 4.868,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  42
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 0.017, r2 = 4.017, r3 = 4.186, r4 = 6.186,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  43
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.078, r2 = 4.278, r3 = 4.512, r4 = 6.512,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  44
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.066, r2 = 2.666, r3 = 3.011, r4 = 5.011,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  45
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.081, r2 = 2.181, r3 = 2.332, r4 = 4.332,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  46
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.014, r2 = 2.314, r3 = 2.463, r4 = 4.463,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  47
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.068, r2 = 3.768, r3 = 5.042, r4 = 7.042,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number  48
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.017, r2 = 2.317, r3 = 2.427, r4 = 4.427,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  49
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 0.087, r2 = 3.187, r3 = 3.490, r4 = 5.490,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  50
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.037, r2 = 2.737, r3 = 2.937, r4 = 4.937,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  51
 &rst  iat = 10,  8, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 0.024, r2 = 2.824, r3 = 5.771, r4 = 7.771,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  52
 &rst  iat = 10,  8, iresid = 1, atnam(1)='H1''',atnam(2)='H2',
       r1 = 0.025, r2 = 3.625, r3 = 3.825, r4 = 5.825,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  53
 &rst  iat = 10,  8, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.039, r2 = 3.839, r3 = 4.456, r4 = 6.456,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  54
 &rst  iat = 10,  8, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 0.058, r2 = 2.658, r3 = 2.922, r4 = 4.922,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  55
 &rst  iat = 10,  8, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.091, r2 = 2.691, r3 = 2.842, r4 = 4.842,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  56
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 0.095, r2 = 3.395, r3 = 3.495, r4 = 5.495,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  57
 &rst  iat = 10,  8, iresid = 1, atnam(1)='H5',atnam(2)='H8',
       r1 = 0.023, r2 = 3.623, r3 = 3.867, r4 = 5.867,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  58
 &rst  iat = 10,  8, iresid = 1, atnam(1)='H5',atnam(2)='H2''1',
       r1 = 0.075, r2 = 3.975, r3 = 4.135, r4 = 6.135,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  59
 &rst  iat = 10,  8, iresid = 1, atnam(1)='H5',atnam(2)='H2''2',
       r1 = 0.012, r2 = 3.812, r3 = 4.248, r4 = 6.248,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  60
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.021, r2 = 2.621, r3 = 2.779, r4 = 4.779,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  61
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.025, r2 = 3.525, r3 = 3.795, r4 = 5.795,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  62
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.035, r2 = 2.335, r3 = 2.478, r4 = 4.478,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  63
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.093, r2 = 2.793, r3 = 3.820, r4 = 5.820,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  64
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.036, r2 = 3.136, r3 = 3.911, r4 = 5.911,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  65
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.050, r2 = 3.050, r3 = 3.307, r4 = 5.307,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  66
 &rst  iat = 12, 10, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.010, r2 = 4.010, r3 = 4.210, r4 = 6.210,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  67
 &rst  iat = 12, 10, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.040, r2 = 4.040, r3 = 4.320, r4 = 6.320,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  68
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.047, r2 = 4.047, r3 = 4.908, r4 = 6.908,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  69
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.087, r2 = 2.887, r3 = 3.010, r4 = 5.010,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  70
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.015, r2 = 3.615, r3 = 3.968, r4 = 5.968,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  71
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 0.024, r2 = 3.824, r3 = 3.983, r4 = 5.983,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  72
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.073, r2 = 3.173, r3 = 3.697, r4 = 5.697,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  73
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.059, r2 = 2.559, r3 = 2.711, r4 = 4.711,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  74
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.098, r2 = 2.498, r3 = 2.675, r4 = 4.675,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  75
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.047, r2 = 2.247, r3 = 2.426, r4 = 4.426,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  76
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 0.071, r2 = 3.571, r3 = 4.139, r4 = 6.139,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  77
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.063, r2 = 2.863, r3 = 3.104, r4 = 5.104,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  78
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.047, r2 = 3.347, r3 = 3.543, r4 = 5.543,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  79
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 0.008, r2 = 3.508, r3 = 5.396, r4 = 7.396,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number  80
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.017, r2 = 3.017, r3 = 3.123, r4 = 5.123,
       rk2 =8.000, rk3 =8.000, &end
# distance constraint number  81
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.051, r2 = 3.151, r3 = 3.339, r4 = 5.339,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  82
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.080, r2 = 4.080, r3 = 4.180, r4 = 6.180,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  83
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.090, r2 = 2.390, r3 = 2.530, r4 = 4.530,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  84
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.078, r2 = 2.578, r3 = 2.745, r4 = 4.745,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  85
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.015, r2 = 2.515, r3 = 2.665, r4 = 4.665,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  86
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.009, r2 = 3.009, r3 = 3.121, r4 = 5.121,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  87
 &rst  iat = 17, 15, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.037, r2 = 4.137, r3 = 5.029, r4 = 7.029,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number  88
 &rst  iat = 17, 15, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.067, r2 = 3.467, r3 = 3.620, r4 = 5.620,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  89
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.044, r2 = 2.744, r3 = 2.899, r4 = 4.899,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  90
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.018, r2 = 4.218, r3 = 4.802, r4 = 6.802,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  91
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.001, r2 = 2.701, r3 = 2.916, r4 = 4.916,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  92
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.080, r2 = 2.380, r3 = 2.530, r4 = 4.530,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  93
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.088, r2 = 2.288, r3 = 2.446, r4 = 4.446,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  94
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.067, r2 = 4.167, r3 = 4.736, r4 = 6.736,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number  95
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.029, r2 = 2.329, r3 = 2.441, r4 = 4.441,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  96
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 0.043, r2 = 3.143, r3 = 3.477, r4 = 5.477,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  97
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.052, r2 = 2.652, r3 = 2.795, r4 = 4.795,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  98
 &rst  iat = 19, 17, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 0.033, r2 = 2.933, r3 = 3.254, r4 = 5.254,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  99
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.091, r2 = 2.791, r3 = 2.942, r4 = 4.942,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 100
 &rst  iat = 19, 17, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.081, r2 = 3.481, r3 = 3.649, r4 = 5.649,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 101
 &rst  iat = 19, 17, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 0.095, r2 = 3.095, r3 = 3.295, r4 = 5.295,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 102
 &rst  iat = 19, 17, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.063, r2 = 2.663, r3 = 2.827, r4 = 4.827,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 103
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.058, r2 = 3.358, r3 = 3.642, r4 = 5.642,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 104
# &rst  iat = -1 , 229,
#       igr1 = 268, 269, 270,
#       r1 = 0.041, r2 = 4.641, r3 = 5.235, r4 = 7.235,
#       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 105
# &rst  iat = -1 , 232,
#       igr1 = 268, 269, 270,
#       r1 = 0.096, r2 = 3.896, r3 = 4.558, r4 = 6.558,
#       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 106
# &rst  iat = -1 , 248,
#       igr1 = 268, 269, 270,
#       r1 = 0.033, r2 = 3.733, r3 = 4.647, r4 = 6.647,
#       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 107
# &rst  iat = -1 , 249,
#       igr1 = 268, 269, 270,
#       r1 = 0.015, r2 = 3.515, r3 = 4.199, r4 = 6.199,
#       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 108
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.037, r2 = 3.337, r3 = 3.479, r4 = 5.479,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 109
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.087, r2 = 2.087, r3 = 2.266, r4 = 4.266,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 110
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.053, r2 = 4.253, r3 = 4.697, r4 = 6.697,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 111
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.068, r2 = 2.368, r3 = 2.522, r4 = 4.522,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 112
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.080, r2 = 3.580, r3 = 3.870, r4 = 5.870,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 113
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.036, r2 = 2.936, r3 = 3.171, r4 = 5.171,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 114
 &rst  iat = 21, 19, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.076, r2 = 3.776, r3 = 4.480, r4 = 6.480,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 115
 &rst  iat = 21, 19, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.081, r2 = 3.781, r3 = 7.699, r4 = 9.699,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 116
 &rst  iat = 21, 19, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.019, r2 = 3.019, r3 = 3.244, r4 = 5.244,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 117
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.027, r2 = 3.727, r3 = 3.827, r4 = 5.827,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 118
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.022, r2 = 2.722, r3 = 2.868, r4 = 4.868,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 119
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 0.017, r2 = 4.017, r3 = 4.186, r4 = 6.186,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 120
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.078, r2 = 4.278, r3 = 4.512, r4 = 6.512,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 121
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.066, r2 = 2.666, r3 = 3.011, r4 = 5.011,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 122
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.081, r2 = 2.181, r3 = 2.332, r4 = 4.332,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 123
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.014, r2 = 2.314, r3 = 2.463, r4 = 4.463,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 124
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.068, r2 = 3.768, r3 = 5.042, r4 = 7.042,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 125
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.017, r2 = 2.317, r3 = 2.427, r4 = 4.427,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 126
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 0.087, r2 = 3.187, r3 = 3.490, r4 = 5.490,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 127
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.037, r2 = 2.737, r3 = 2.937, r4 = 4.937,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 128
 &rst  iat = 23, 21, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 0.024, r2 = 2.824, r3 = 5.771, r4 = 7.771,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 129
 &rst  iat = 23, 21, iresid = 1, atnam(1)='H1''',atnam(2)='H2',
       r1 = 0.025, r2 = 3.625, r3 = 3.825, r4 = 5.825,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 130
 &rst  iat = 23, 21, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.039, r2 = 3.839, r3 = 4.456, r4 = 6.456,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 131
 &rst  iat = 23, 21, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 0.058, r2 = 2.658, r3 = 2.922, r4 = 4.922,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 132
 &rst  iat = 23, 21, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.091, r2 = 2.691, r3 = 2.842, r4 = 4.842,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 133
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 0.095, r2 = 3.395, r3 = 3.495, r4 = 5.495,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 134
 &rst  iat = 23, 21, iresid = 1, atnam(1)='H5',atnam(2)='H8',
       r1 = 0.023, r2 = 3.623, r3 = 3.867, r4 = 5.867,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 135
 &rst  iat = 23, 21, iresid = 1, atnam(1)='H5',atnam(2)='H2''1',
       r1 = 0.075, r2 = 3.975, r3 = 4.135, r4 = 6.135,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 136
 &rst  iat = 23, 21, iresid = 1, atnam(1)='H5',atnam(2)='H2''2',
       r1 = 0.012, r2 = 3.812, r3 = 4.248, r4 = 6.248,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 137
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.021, r2 = 2.621, r3 = 2.779, r4 = 4.779,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 138
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.025, r2 = 3.525, r3 = 3.795, r4 = 5.795,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 139
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.035, r2 = 2.335, r3 = 2.478, r4 = 4.478,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 140
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.093, r2 = 2.793, r3 = 3.820, r4 = 5.820,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 141
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.033, r2 = 3.133, r3 = 3.910, r4 = 5.910,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 142
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.050, r2 = 3.050, r3 = 3.307, r4 = 5.307,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 143
 &rst  iat = 25, 23, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.010, r2 = 4.010, r3 = 4.210, r4 = 6.210,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 144
 &rst  iat = 25, 23, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.040, r2 = 4.040, r3 = 4.320, r4 = 6.320,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 145
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.047, r2 = 4.047, r3 = 4.908, r4 = 6.908,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 146
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.087, r2 = 2.887, r3 = 3.010, r4 = 5.010,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 147
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.015, r2 = 3.615, r3 = 3.968, r4 = 5.968,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 148
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 0.024, r2 = 3.824, r3 = 3.983, r4 = 5.983,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 149
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.073, r2 = 3.173, r3 = 3.697, r4 = 5.697,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 150
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.059, r2 = 2.559, r3 = 2.711, r4 = 4.711,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 151
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.098, r2 = 2.498, r3 = 2.675, r4 = 4.675,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 152
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.047, r2 = 2.247, r3 = 2.426, r4 = 4.426,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 153
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 0.071, r2 = 3.571, r3 = 4.139, r4 = 6.139,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 154
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.063, r2 = 2.863, r3 = 3.104, r4 = 5.104,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 155
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.045, r2 = 3.745, r3 = 3.945, r4 = 5.945,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 156
# &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
#       r1 = 0.061, r2 = 4.061, r3 = 4.874, r4 = 6.874,
#       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 157
 &rst  iat =  4,  2, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.090, r2 = 4.290, r3 = 4.690, r4 = 6.690,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 158
 &rst  iat =  4,  2, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 0.035, r2 = 4.135, r3 = 4.335, r4 = 6.335,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 159
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
       r1 = 0.060, r2 = 4.660, r3 = 4.990, r4 = 6.990,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 160
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.021, r2 = 4.121, r3 = 4.359, r4 = 6.359,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 161
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.048, r2 = 3.948, r3 = 4.057, r4 = 6.057,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 162
# &rst  iat =  4,  4, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
#       r1 = 0.038, r2 = 5.038, r3 = 6.688, r4 = 8.688,
#       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 163
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 0.096, r2 = 3.696, r3 = 3.899, r4 = 5.899,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 164
# &rst  iat = -1 ,  57,
#       igr1 =  79,  80,  81,
#       r1 = 0.073, r2 = 5.173, r3 = 5.837, r4 = 7.837,
#       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 165
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.038, r2 = 3.938, r3 = 4.542, r4 = 6.542,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 166
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2',atnam(2)='H1''',
       r1 = 0.014, r2 = 4.214, r3 = 4.416, r4 = 6.416,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 167
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.071, r2 = 3.871, r3 = 4.569, r4 = 6.569,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 168
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.000, r2 = 3.700, r3 = 3.980, r4 = 5.980,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 169
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.098, r2 = 3.798, r3 = 3.997, r4 = 5.997,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 170
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
       r1 = 0.030, r2 = 4.630, r3 = 4.990, r4 = 6.990,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 171
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.045, r2 = 3.745, r3 = 3.945, r4 = 5.945,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 172
# &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
#       r1 = 0.059, r2 = 4.059, r3 = 4.881, r4 = 6.881,
#       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 173
 &rst  iat = 17, 15, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.090, r2 = 4.290, r3 = 4.690, r4 = 6.690,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 174
 &rst  iat = 17, 15, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 0.035, r2 = 4.135, r3 = 4.335, r4 = 6.335,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 175
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
       r1 = 0.060, r2 = 4.660, r3 = 4.990, r4 = 6.990,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 176
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.021, r2 = 4.121, r3 = 4.359, r4 = 6.359,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 177
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.048, r2 = 3.948, r3 = 4.057, r4 = 6.057,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 178
# &rst  iat = 17, 17, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
#       r1 = 0.038, r2 = 5.038, r3 = 6.688, r4 = 8.688,
#       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 179
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 0.096, r2 = 3.696, r3 = 3.899, r4 = 5.899,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 180
# &rst  iat = -1 , 246,
#       igr1 = 268, 269, 270,
#       r1 = 0.073, r2 = 5.173, r3 = 5.837, r4 = 7.837,
#       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 181
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.038, r2 = 3.938, r3 = 4.542, r4 = 6.542,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 182
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2',atnam(2)='H1''',
       r1 = 0.014, r2 = 4.214, r3 = 4.416, r4 = 6.416,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 183
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.071, r2 = 3.871, r3 = 4.569, r4 = 6.569,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 184
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.000, r2 = 3.700, r3 = 3.980, r4 = 5.980,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 185
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.098, r2 = 3.798, r3 = 3.997, r4 = 5.997,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 186
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
       r1 = 0.030, r2 = 4.630, r3 = 4.990, r4 = 6.990,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 187
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.025, r2 = 2.525, r3 = 2.725, r4 = 4.725,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 188
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.060, r2 = 4.960, r3 = 5.160, r4 = 7.160,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 189
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.040, r2 = 3.740, r3 = 3.940, r4 = 5.940,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 190
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.025, r2 = 2.525, r3 = 2.725, r4 = 4.725,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 191
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.060, r2 = 4.960, r3 = 5.160, r4 = 7.160,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 192
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.040, r2 = 3.740, r3 = 3.940, r4 = 5.940,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 193
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.000, r2 = 3.900, r3 = 4.300, r4 = 6.300,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 194
 &rst  iat =  6,  4, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
       r1 = 0.030, r2 = 4.930, r3 = 5.890, r4 = 7.890,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 195
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.000, r2 = 3.900, r3 = 4.300, r4 = 6.300,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 196
 &rst  iat = 19, 17, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
       r1 = 0.030, r2 = 4.930, r3 = 5.890, r4 = 7.890,
       rk2 =2.000, rk3 =2.000, &end



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