NMR Restraints Grid |
Result table
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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