NMR Restraints Grid

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

image mrblock_id pdb_id cing stage position program type subtype subsubtype
7173 1k2j cing 1-original 1 AMBER distance NOE simple


# d(CGTACG)2 at 278 K
# distance constraint number   1
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.066, r2 = 2.966, r3 = 3.198, r4 = 5.198,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number   2
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 0.036, r2 = 3.936, r3 = 4.130, r4 = 6.130,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number   3
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.014, r2 = 2.914, r3 = 3.053, r4 = 5.053,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number   4
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.067, r2 = 2.767, r3 = 2.983, r4 = 4.983,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number   5
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.059, r2 = 3.359, r3 = 3.645, r4 = 5.645,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number   6
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.032, r2 = 3.932, r3 = 4.768, r4 = 6.768,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number   7
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.092, r2 = 3.392, r3 = 4.162, r4 = 6.162,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number   8
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.032, r2 = 2.232, r3 = 2.332, r4 = 4.332,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number   9
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.020, r2 = 2.420, r3 = 2.520, r4 = 4.520,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  10
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.047, r2 = 2.447, r3 = 2.547, r4 = 4.547,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  11
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.059, r2 = 3.359, r3 = 5.451, r4 = 7.451,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  12
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.003, r2 = 2.903, r3 = 3.470, r4 = 5.470,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  13
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.083, r2 = 2.983, r3 = 3.117, r4 = 5.117,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  14
 &rst  iat =  4,  2, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.096, r2 = 4.196, r3 = 4.451, r4 = 6.451,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number  15
 &rst  iat =  4,  2, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 0.030, r2 = 4.030, r3 = 4.200, r4 = 6.200,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number  16
 &rst  iat =  4,  2, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.000, r2 = 3.600, r3 = 3.780, r4 = 5.780,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  17
 &rst  iat =  4,  2, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.060, r2 = 3.160, r3 = 3.277, r4 = 5.277,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  18
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.010, r2 = 3.910, r3 = 4.283, r4 = 6.283,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  19
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.088, r2 = 3.888, r3 = 4.118, r4 = 6.118,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  20
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.098, r2 = 2.698, r3 = 2.919, r4 = 4.919,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  21
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.098, r2 = 2.398, r3 = 2.498, r4 = 4.498,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  22
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.038, r2 = 2.638, r3 = 2.785, r4 = 4.785,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  23
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.052, r2 = 3.752, r3 = 4.141, r4 = 6.141,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  24
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.015, r2 = 2.315, r3 = 2.415, r4 = 4.415,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  25
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 0.070, r2 = 2.970, r3 = 3.173, r4 = 5.173,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  26
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.030, r2 = 2.930, r3 = 3.127, r4 = 5.127,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  27
# &rst  iat =  6,  4, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
#       r1 = 0.063, r2 = 2.763, r3 = 2.907, r4 = 4.907,
#       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  28
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.011, r2 = 2.611, r3 = 2.746, r4 = 4.746,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  29
 &rst  iat =  6,  4, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.079, r2 = 3.279, r3 = 3.465, r4 = 5.465,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  30
 &rst  iat =  6,  4, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.025, r2 = 2.625, r3 = 2.769, r4 = 4.769,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  31
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 0.049, r2 = 3.549, r3 = 3.971, r4 = 5.971,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  32
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.052, r2 = 3.252, r3 = 3.551, r4 = 5.551,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  33
# &rst  iat = -1 ,  40,
#       igr1 =  79,  80,  81,
#       r1 = 0.026, r2 = 4.526, r3 = 5.147, r4 = 7.147,
#       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  34
# &rst  iat = -1 ,  43,
#       igr1 =  79,  80,  81,
#       r1 = 0.007, r2 = 3.707, r3 = 4.427, r4 = 6.427,
#       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  35
# &rst  iat = -1 ,  59,
#       igr1 =  79,  80,  81,
#       r1 = 0.092, r2 = 3.392, r3 = 4.142, r4 = 6.142,
#       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  36
# &rst  iat = -1 ,  60,
#       igr1 =  79,  80,  81,
#       r1 = 0.086, r2 = 3.186, r3 = 3.827, r4 = 5.827,
#       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  37
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.051, r2 = 2.451, r3 = 2.643, r4 = 4.643,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  38
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.008, r2 = 3.208, r3 = 4.078, r4 = 6.078,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  39
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.097, r2 = 3.597, r3 = 4.363, r4 = 6.363,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  40
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.078, r2 = 2.878, r3 = 3.442, r4 = 5.442,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  41
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.048, r2 = 2.048, r3 = 2.148, r4 = 4.148,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  42
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.062, r2 = 2.362, r3 = 2.462, r4 = 4.462,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  43
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.089, r2 = 3.389, r3 = 4.198, r4 = 6.198,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  44
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.005, r2 = 2.305, r3 = 2.405, r4 = 4.405,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  45
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.049, r2 = 2.649, r3 = 3.367, r4 = 5.367,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  46
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.095, r2 = 2.595, r3 = 2.798, r4 = 4.798,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  47
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.013, r2 = 3.113, r3 = 3.277, r4 = 5.277,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  48
 &rst  iat =  8,  6, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.015, r2 = 3.815, r3 = 4.119, r4 = 6.119,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  49
 &rst  iat =  8,  6, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 0.098, r2 = 4.098, r3 = 4.698, r4 = 6.698,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number  50
 &rst  iat =  8,  6, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.095, r2 = 3.595, r3 = 4.405, r4 = 6.405,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  51
 &rst  iat =  8,  6, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.043, r2 = 3.043, r3 = 3.143, r4 = 5.143,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  52
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.052, r2 = 3.652, r3 = 3.958, r4 = 5.958,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  53
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.087, r2 = 4.087, r3 = 4.233, r4 = 6.233,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  54
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.076, r2 = 2.876, r3 = 3.134, r4 = 5.134,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  55
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.017, r2 = 2.317, r3 = 2.417, r4 = 4.417,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  56
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.058, r2 = 3.858, r3 = 4.177, r4 = 6.177,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  57
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.098, r2 = 2.398, r3 = 2.498, r4 = 4.498,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  58
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 0.088, r2 = 2.888, r3 = 3.422, r4 = 5.422,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  59
# &rst  iat = 10,  8, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
#       r1 = 0.030, r2 = 3.230, r3 = 3.447, r4 = 5.447,
#       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  60
 &rst  iat = 10,  8, iresid = 1, atnam(1)='H1''',atnam(2)='H2',
       r1 = 0.089, r2 = 3.889, r3 = 4.331, r4 = 6.331,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number  61
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.003, r2 = 2.503, r3 = 2.603, r4 = 4.603,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  62
 &rst  iat = 10,  8, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.045, r2 = 3.645, r3 = 3.922, r4 = 5.922,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  63
 &rst  iat = 10,  8, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 0.000, r2 = 2.700, r3 = 2.900, r4 = 4.900,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  64
 &rst  iat = 10,  8, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.038, r2 = 2.638, r3 = 2.779, r4 = 4.779,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  65
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 0.095, r2 = 3.195, r3 = 3.428, r4 = 5.428,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  66
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.063, r2 = 3.663, r3 = 3.777, r4 = 5.777,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  67
# &rst  iat = 10,  8, iresid = 1, atnam(1)='H5',atnam(2)='H8',
#       r1 = 0.060, r2 = 3.660, r3 = 3.776, r4 = 5.776,
#       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  68
 &rst  iat = 10,  8, iresid = 1, atnam(1)='H5',atnam(2)='H2''1',
       r1 = 0.068, r2 = 3.668, r3 = 5.179, r4 = 7.179,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number  69
 &rst  iat = 10,  8, iresid = 1, atnam(1)='H5',atnam(2)='H2''2',
       r1 = 0.006, r2 = 3.706, r3 = 3.848, r4 = 5.848,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  70
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.008, r2 = 2.408, r3 = 2.559, r4 = 4.559,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  71
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.073, r2 = 3.573, r3 = 4.744, r4 = 6.744,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  72
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.047, r2 = 3.147, r3 = 3.537, r4 = 5.537,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  73
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.098, r2 = 4.498, r3 = 4.732, r4 = 6.732,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  74
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.038, r2 = 2.938, r3 = 3.292, r4 = 5.292,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  75
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.058, r2 = 2.158, r3 = 2.258, r4 = 4.258,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  76
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H5',
       r1 = 0.066, r2 = 3.166, r3 = 5.498, r4 = 7.498,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  77
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.060, r2 = 2.360, r3 = 2.460, r4 = 4.460,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  78
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.084, r2 = 3.084, r3 = 3.863, r4 = 5.863,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  79
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.082, r2 = 2.282, r3 = 2.382, r4 = 4.382,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  80
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.089, r2 = 2.689, r3 = 3.151, r4 = 5.151,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  81
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.089, r2 = 2.689, r3 = 2.888, r4 = 4.888,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  82
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.009, r2 = 2.909, r3 = 3.105, r4 = 5.105,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  83
 &rst  iat = 12, 10, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.079, r2 = 4.179, r3 = 4.466, r4 = 6.466,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  84
 &rst  iat = 12, 10, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.035, r2 = 3.635, r3 = 3.995, r4 = 5.995,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  85
 &rst  iat = 12, 10, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.042, r2 = 3.242, r3 = 3.342, r4 = 5.342,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  86
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.002, r2 = 3.702, r3 = 4.168, r4 = 6.168,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  87
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.079, r2 = 2.679, r3 = 2.838, r4 = 4.838,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  88
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.027, r2 = 3.427, r3 = 4.143, r4 = 6.143,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  89
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 0.062, r2 = 3.562, r3 = 3.855, r4 = 5.855,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  90
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.039, r2 = 4.339, r3 = 5.948, r4 = 7.948,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number  91
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.041, r2 = 2.741, r3 = 3.109, r4 = 5.109,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  92
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.058, r2 = 2.458, r3 = 2.558, r4 = 4.558,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  93
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.047, r2 = 2.347, r3 = 2.447, r4 = 4.447,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  94
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.089, r2 = 3.189, r3 = 4.304, r4 = 6.304,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  95
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.093, r2 = 2.193, r3 = 2.293, r4 = 4.293,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  96
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 0.052, r2 = 3.152, r3 = 3.468, r4 = 5.468,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  97
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.020, r2 = 2.620, r3 = 2.877, r4 = 4.877,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  98
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.066, r2 = 2.966, r3 = 3.198, r4 = 5.198,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  99
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 0.036, r2 = 3.936, r3 = 4.130, r4 = 6.130,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 100
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.014, r2 = 2.914, r3 = 3.053, r4 = 5.053,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 101
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.067, r2 = 2.767, r3 = 2.983, r4 = 4.983,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 102
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.059, r2 = 3.359, r3 = 3.645, r4 = 5.645,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 103
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.033, r2 = 3.933, r3 = 4.764, r4 = 6.764,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 104
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.092, r2 = 3.392, r3 = 4.165, r4 = 6.165,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 105
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.032, r2 = 2.232, r3 = 2.332, r4 = 4.332,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 106
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.020, r2 = 2.420, r3 = 2.520, r4 = 4.520,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 107
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.047, r2 = 2.447, r3 = 2.547, r4 = 4.547,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 108
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.061, r2 = 3.361, r3 = 5.454, r4 = 7.454,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 109
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.003, r2 = 2.903, r3 = 3.470, r4 = 5.470,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 110
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.083, r2 = 2.983, r3 = 3.117, r4 = 5.117,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 111
 &rst  iat = 17, 15, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.096, r2 = 4.196, r3 = 4.451, r4 = 6.451,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 112
 &rst  iat = 17, 15, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 0.030, r2 = 4.030, r3 = 4.200, r4 = 6.200,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 113
 &rst  iat = 17, 15, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.000, r2 = 3.600, r3 = 3.780, r4 = 5.780,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 114
 &rst  iat = 17, 15, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.060, r2 = 3.160, r3 = 3.277, r4 = 5.277,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 115
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.010, r2 = 3.910, r3 = 4.283, r4 = 6.283,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 116
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.088, r2 = 3.888, r3 = 4.118, r4 = 6.118,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 117
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.098, r2 = 2.698, r3 = 2.919, r4 = 4.919,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 118
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.098, r2 = 2.398, r3 = 2.498, r4 = 4.498,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 119
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.038, r2 = 2.638, r3 = 2.785, r4 = 4.785,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 120
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.052, r2 = 3.752, r3 = 4.141, r4 = 6.141,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 121
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.015, r2 = 2.315, r3 = 2.415, r4 = 4.415,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 122
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 0.070, r2 = 2.970, r3 = 3.173, r4 = 5.173,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 123
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.030, r2 = 2.930, r3 = 3.127, r4 = 5.127,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 124
# &rst  iat = 19, 17, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
#       r1 = 0.063, r2 = 2.763, r3 = 2.907, r4 = 4.907,
#       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 125
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.011, r2 = 2.611, r3 = 2.746, r4 = 4.746,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 126
 &rst  iat = 19, 17, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.079, r2 = 3.279, r3 = 3.465, r4 = 5.465,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 127
 &rst  iat = 19, 17, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.025, r2 = 2.625, r3 = 2.769, r4 = 4.769,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 128
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 0.049, r2 = 3.549, r3 = 3.971, r4 = 5.971,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 129
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.052, r2 = 3.252, r3 = 3.551, r4 = 5.551,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 130
# &rst  iat = -1 , 229,
#       igr1 = 268, 269, 270,
#       r1 = 0.026, r2 = 4.526, r3 = 5.147, r4 = 7.147,
#       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 131
# &rst  iat = -1 , 232,
#       igr1 = 268, 269, 270,
#       r1 = 0.007, r2 = 3.707, r3 = 4.427, r4 = 6.427,
#       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 132
# &rst  iat = -1 , 248,
#       igr1 = 268, 269, 270,
#       r1 = 0.092, r2 = 3.392, r3 = 4.142, r4 = 6.142,
#       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 133
# &rst  iat = -1 , 249,
#       igr1 = 268, 269, 270,
#       r1 = 0.090, r2 = 3.190, r3 = 3.827, r4 = 6.827,
#       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 134
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.051, r2 = 2.451, r3 = 2.643, r4 = 4.643,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 135
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.008, r2 = 3.208, r3 = 4.078, r4 = 6.078,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 136
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.097, r2 = 3.597, r3 = 4.363, r4 = 6.363,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 137
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.077, r2 = 2.877, r3 = 3.446, r4 = 5.446,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 138
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.048, r2 = 2.048, r3 = 2.148, r4 = 4.148,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 139
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.060, r2 = 2.360, r3 = 2.460, r4 = 4.460,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 140
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.089, r2 = 3.389, r3 = 4.198, r4 = 6.198,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 141
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.005, r2 = 2.305, r3 = 2.405, r4 = 4.405,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 142
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.049, r2 = 2.649, r3 = 3.367, r4 = 5.367,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 143
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.095, r2 = 2.595, r3 = 2.798, r4 = 4.798,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 144
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.013, r2 = 3.113, r3 = 3.277, r4 = 5.277,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 145
 &rst  iat = 21, 19, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.015, r2 = 3.815, r3 = 4.119, r4 = 6.119,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 146
 &rst  iat = 21, 19, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 0.098, r2 = 4.098, r3 = 4.698, r4 = 6.698,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 147
 &rst  iat = 21, 19, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.095, r2 = 3.595, r3 = 4.405, r4 = 6.405,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 148
 &rst  iat = 21, 19, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.043, r2 = 3.043, r3 = 3.143, r4 = 5.143,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 149
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.052, r2 = 3.652, r3 = 3.958, r4 = 5.958,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 150
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.087, r2 = 4.087, r3 = 4.233, r4 = 6.233,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 151
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.076, r2 = 2.876, r3 = 3.134, r4 = 5.134,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 152
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.017, r2 = 2.317, r3 = 2.417, r4 = 4.417,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 153
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.058, r2 = 3.858, r3 = 4.177, r4 = 6.177,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 154
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.098, r2 = 2.398, r3 = 2.498, r4 = 4.498,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 155
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 0.088, r2 = 2.888, r3 = 3.425, r4 = 5.425,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 156
# &rst  iat = 23, 21, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
#       r1 = 0.030, r2 = 3.230, r3 = 3.447, r4 = 5.447,
#       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 157
 &rst  iat = 23, 21, iresid = 1, atnam(1)='H1''',atnam(2)='H2',
       r1 = 0.089, r2 = 3.889, r3 = 4.331, r4 = 6.331,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 158
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.003, r2 = 2.503, r3 = 2.603, r4 = 4.603,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 159
 &rst  iat = 23, 21, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.045, r2 = 3.645, r3 = 3.922, r4 = 5.922,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 160
 &rst  iat = 23, 21, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 0.000, r2 = 2.700, r3 = 2.900, r4 = 4.900,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 161
 &rst  iat = 23, 21, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.038, r2 = 2.638, r3 = 2.779, r4 = 4.779,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 162
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 0.095, r2 = 3.195, r3 = 3.428, r4 = 5.428,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 163
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.063, r2 = 3.663, r3 = 3.777, r4 = 5.777,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 164
# &rst  iat = 23, 21, iresid = 1, atnam(1)='H5',atnam(2)='H8',
#       r1 = 0.060, r2 = 3.660, r3 = 3.776, r4 = 5.776,
#       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 165
 &rst  iat = 23, 21, iresid = 1, atnam(1)='H5',atnam(2)='H2''1',
       r1 = 0.068, r2 = 3.668, r3 = 5.179, r4 = 7.179,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 166
 &rst  iat = 23, 21, iresid = 1, atnam(1)='H5',atnam(2)='H2''2',
       r1 = 0.006, r2 = 3.706, r3 = 3.848, r4 = 5.848,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 167
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.008, r2 = 2.408, r3 = 2.559, r4 = 4.559,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 168
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.073, r2 = 3.573, r3 = 4.744, r4 = 6.744,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 169
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.047, r2 = 3.147, r3 = 3.537, r4 = 5.537,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 170
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.098, r2 = 4.498, r3 = 4.732, r4 = 6.732,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 171
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.038, r2 = 2.938, r3 = 3.292, r4 = 5.292,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 172
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.058, r2 = 2.158, r3 = 2.258, r4 = 4.258,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 173
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''1',atnam(2)='H5',
       r1 = 0.066, r2 = 3.166, r3 = 5.498, r4 = 7.498,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 174
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.060, r2 = 2.360, r3 = 2.460, r4 = 4.460,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 175
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.084, r2 = 3.084, r3 = 3.863, r4 = 5.863,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 176
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.082, r2 = 2.282, r3 = 2.382, r4 = 4.382,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 177
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.089, r2 = 2.689, r3 = 3.151, r4 = 5.151,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 178
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.089, r2 = 2.689, r3 = 2.888, r4 = 4.888,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 179
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.009, r2 = 2.909, r3 = 3.105, r4 = 5.105,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 180
 &rst  iat = 25, 23, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.079, r2 = 4.179, r3 = 4.466, r4 = 6.466,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 181
 &rst  iat = 25, 23, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.035, r2 = 3.635, r3 = 3.995, r4 = 5.995,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 182
 &rst  iat = 25, 23, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.042, r2 = 3.242, r3 = 3.342, r4 = 5.342,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 183
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.002, r2 = 3.702, r3 = 4.168, r4 = 6.168,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 184
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.079, r2 = 2.679, r3 = 2.838, r4 = 4.838,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 185
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.027, r2 = 3.427, r3 = 4.143, r4 = 6.143,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 186
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 0.062, r2 = 3.562, r3 = 3.855, r4 = 5.855,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 187
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.039, r2 = 4.339, r3 = 5.948, r4 = 7.948,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 188
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.041, r2 = 2.741, r3 = 3.109, r4 = 5.109,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 189
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.058, r2 = 2.458, r3 = 2.558, r4 = 4.558,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 190
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.047, r2 = 2.347, r3 = 2.447, r4 = 4.447,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 191
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.089, r2 = 3.189, r3 = 4.304, r4 = 6.304,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 192
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.093, r2 = 2.193, r3 = 2.293, r4 = 4.293,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 193
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 0.052, r2 = 3.152, r3 = 3.468, r4 = 5.468,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 194
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.020, r2 = 2.620, r3 = 2.877, r4 = 4.877,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 195
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.000, r2 = 4.000, r3 = 4.455, r4 = 6.455,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 196
# &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''1',atnam(2)='H5',
#       r1 = 0.010, r2 = 5.410, r3 = 5.620, r4 = 7.620,
#       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 197
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.045, r2 = 3.545, r3 = 3.980, r4 = 5.980,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 198
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
       r1 = 0.020, r2 = 4.820, r3 = 5.020, r4 = 7.020,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 199
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.088, r2 = 3.288, r3 = 3.517, r4 = 5.517,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 200
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 0.094, r2 = 4.694, r3 = 5.981, r4 = 7.981,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 201
 &rst  iat =  6,  4, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 0.050, r2 = 2.950, r3 = 3.150, r4 = 5.150,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 202
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.030, r2 = 3.530, r3 = 3.730, r4 = 5.730,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 203
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
       r1 = 0.085, r2 = 4.585, r3 = 4.785, r4 = 6.785,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 204
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2',atnam(2)='H1''',
       r1 = 0.009, r2 = 4.209, r3 = 4.491, r4 = 6.491,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 205
 &rst  iat = 12, 10, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 0.090, r2 = 4.290, r3 = 4.945, r4 = 6.945,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 206
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.000, r2 = 4.000, r3 = 4.455, r4 = 6.455,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 207
# &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H5',
#       r1 = 0.010, r2 = 5.410, r3 = 5.620, r4 = 7.620,
#       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 208
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.045, r2 = 3.545, r3 = 3.980, r4 = 5.980,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 209
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
       r1 = 0.020, r2 = 4.820, r3 = 5.020, r4 = 7.020,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 210
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.088, r2 = 3.288, r3 = 3.517, r4 = 5.517,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 211
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 0.094, r2 = 4.694, r3 = 5.981, r4 = 7.981,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 212
 &rst  iat = 19, 17, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 0.050, r2 = 2.950, r3 = 3.150, r4 = 5.150,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 213
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.030, r2 = 3.530, r3 = 3.730, r4 = 5.730,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 214
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
       r1 = 0.085, r2 = 4.585, r3 = 4.785, r4 = 6.785,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 215
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2',atnam(2)='H1''',
       r1 = 0.009, r2 = 4.209, r3 = 4.491, r4 = 6.491,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 216
 &rst  iat = 25, 23, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 0.090, r2 = 4.290, r3 = 4.945, r4 = 6.945,
       rk2 =2.000, rk3 =2.000, &end




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