NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type | subtype | subsubtype |
606898 | 5kif | 30116 | cing | 1-original | 1 | AMBER | distance | NOE | simple |
# Restraints file 1: rG_CxG_restraintlist.rst # distance constraint number 1 &rst iat = 2, 1, iresid = 1, atnam(1)='H6',atnam(2)='H2''1', r1 = 0.690, r2 = 2.690, r3 = 3.040, r4 = 5.040, rk2 =30.000, rk3 =30.000, &end # distance constraint number 2 &rst iat = 2, 2, iresid = 1, atnam(1)='H6',atnam(2)='H1''', r1 = 1.090, r2 = 3.090, r3 = 3.830, r4 = 5.830, rk2 =30.000, rk3 =30.000, &end # distance constraint number 3 &rst iat = -1 , 28, ir6=1, igr1 = 48, 49, 50, r1 = 1.590, r2 = 3.590, r3 = 3.890, r4 = 5.890, rk2 =30.000, rk3 =30.000, &end # distance constraint number 4 &rst iat = 2, 2, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''', r1 = 0.970, r2 = 2.970, r3 = 4.550, r4 = 6.550, rk2 =30.000, rk3 =30.000, &end # distance constraint number 5 &rst iat = 2, 2, iresid = 1, atnam(1)='H2''1',atnam(2)='H6', r1 = 0.000, r2 = 1.810, r3 = 1.980, r4 = 3.980, rk2 =30.000, rk3 =30.000, &end # distance constraint number 6 &rst iat = 60, -1 , igr2 = 48, 49, 50, r1 = 2.440, r2 = 4.440, r3 = 5.600, r4 = 7.600, rk2 =30.000, rk3 =30.000, &end # distance constraint number 7 &rst iat = 2, 2, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''', r1 = 0.190, r2 = 2.190, r3 = 2.380, r4 = 4.380, rk2 =30.000, rk3 =30.000, &end # distance constraint number 8 &rst iat = 2, 2, iresid = 1, atnam(1)='H2''2',atnam(2)='H6', r1 = 0.930, r2 = 2.930, r3 = 4.820, r4 = 6.820, rk2 =30.000, rk3 =30.000, &end # distance constraint number 9 &rst iat = 3, 2, iresid = 1, atnam(1)='H6',atnam(2)='H1''', r1 = 1.240, r2 = 3.240, r3 = 4.190, r4 = 6.190, rk2 =30.000, rk3 =30.000, &end # distance constraint number 10 &rst iat = 3, 3, iresid = 1, atnam(1)='H6',atnam(2)='H1''', r1 = 1.180, r2 = 3.180, r3 = 4.110, r4 = 6.110, rk2 =30.000, rk3 =30.000, &end # distance constraint number 11 &rst iat = 3, 2, iresid = 1, atnam(1)='H5',atnam(2)='H6', r1 = 1.080, r2 = 3.080, r3 = 3.850, r4 = 5.850, rk2 =30.000, rk3 =30.000, &end # distance constraint number 12 &rst iat = 79, -1 , igr2 = 48, 49, 50, r1 = 2.190, r2 = 4.190, r3 = 5.650, r4 = 7.650, rk2 =30.000, rk3 =30.000, &end # distance constraint number 13 &rst iat = 3, 2, iresid = 1, atnam(1)='H5',atnam(2)='H2''2', r1 = 0.950, r2 = 2.950, r3 = 3.280, r4 = 5.280, rk2 =30.000, rk3 =30.000, &end # distance constraint number 14 &rst iat = 3, 3, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''', r1 = 1.090, r2 = 3.090, r3 = 4.500, r4 = 6.500, rk2 =30.000, rk3 =30.000, &end # distance constraint number 15 &rst iat = 3, 3, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''', r1 = 0.240, r2 = 2.240, r3 = 2.480, r4 = 4.480, rk2 =30.000, rk3 =30.000, &end # distance constraint number 16 &rst iat = 4, 3, iresid = 1, atnam(1)='H6',atnam(2)='H2''1', r1 = 0.860, r2 = 2.860, r3 = 3.870, r4 = 5.870, rk2 =30.000, rk3 =30.000, &end # distance constraint number 17 &rst iat = 4, 3, iresid = 1, atnam(1)='H5',atnam(2)='H6', r1 = 1.220, r2 = 3.220, r3 = 4.560, r4 = 6.560, rk2 =30.000, rk3 =30.000, &end # distance constraint number 18 &rst iat = 4, 3, iresid = 1, atnam(1)='H5',atnam(2)='H2''1', r1 = 1.420, r2 = 3.420, r3 = 4.760, r4 = 6.760, rk2 =30.000, rk3 =30.000, &end # distance constraint number 19 &rst iat = 4, 3, iresid = 1, atnam(1)='H5',atnam(2)='H2''2', r1 = 0.960, r2 = 2.960, r3 = 3.870, r4 = 5.870, rk2 =30.000, rk3 =30.000, &end # distance constraint number 20 &rst iat = 4, 4, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''', r1 = 0.740, r2 = 2.740, r3 = 4.060, r4 = 6.060, rk2 =30.000, rk3 =30.000, &end # distance constraint number 21 &rst iat = 4, 4, iresid = 1, atnam(1)='H2''1',atnam(2)='H5', r1 = 1.760, r2 = 3.760, r3 = 4.960, r4 = 6.960, rk2 =30.000, rk3 =30.000, &end # distance constraint number 22 &rst iat = 4, 4, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''', r1 = 0.270, r2 = 2.270, r3 = 2.500, r4 = 4.500, rk2 =30.000, rk3 =30.000, &end # distance constraint number 23 &rst iat = 5, 4, iresid = 1, atnam(1)='H8',atnam(2)='H1''', r1 = 1.420, r2 = 3.420, r3 = 4.130, r4 = 6.130, rk2 =30.000, rk3 =30.000, &end # distance constraint number 24 &rst iat = 5, 4, iresid = 1, atnam(1)='H8',atnam(2)='H6', r1 = 1.750, r2 = 3.750, r3 = 5.360, r4 = 7.360, rk2 =30.000, rk3 =30.000, &end # distance constraint number 25 &rst iat = 5, 4, iresid = 1, atnam(1)='H8',atnam(2)='H2''1', r1 = 0.980, r2 = 2.980, r3 = 3.540, r4 = 5.540, rk2 =30.000, rk3 =30.000, &end # distance constraint number 26 &rst iat = 5, 4, iresid = 1, atnam(1)='H8',atnam(2)='H2''2', r1 = 0.810, r2 = 2.810, r3 = 3.150, r4 = 5.150, rk2 =30.000, rk3 =30.000, &end # distance constraint number 27 &rst iat = 5, 5, iresid = 1, atnam(1)='H8',atnam(2)='H1''', r1 = 1.600, r2 = 3.600, r3 = 4.540, r4 = 6.540, rk2 =30.000, rk3 =30.000, &end # distance constraint number 28 &rst iat = 5, 5, iresid = 1, atnam(1)='H3''',atnam(2)='H1''', r1 = 1.420, r2 = 3.420, r3 = 4.150, r4 = 6.150, rk2 =30.000, rk3 =30.000, &end # distance constraint number 29 &rst iat = 5, 5, iresid = 1, atnam(1)='H2''1',atnam(2)='H8', r1 = 0.530, r2 = 2.530, r3 = 2.670, r4 = 4.670, rk2 =30.000, rk3 =30.000, &end # distance constraint number 30 &rst iat = 6, 5, iresid = 1, atnam(1)='H8',atnam(2)='H1''', r1 = 1.030, r2 = 3.030, r3 = 3.220, r4 = 5.220, rk2 =30.000, rk3 =30.000, &end # distance constraint number 31 &rst iat = 6, 5, iresid = 1, atnam(1)='H8',atnam(2)='H3''', r1 = 1.310, r2 = 3.310, r3 = 3.810, r4 = 5.810, rk2 =30.000, rk3 =30.000, &end # distance constraint number 32 &rst iat = 6, 6, iresid = 1, atnam(1)='H8',atnam(2)='H1''', r1 = 1.530, r2 = 3.530, r3 = 4.720, r4 = 6.720, rk2 =30.000, rk3 =30.000, &end # distance constraint number 33 &rst iat = 6, 6, iresid = 1, atnam(1)='H3''',atnam(2)='H1''', r1 = 1.300, r2 = 3.300, r3 = 4.250, r4 = 6.250, rk2 =30.000, rk3 =30.000, &end # distance constraint number 34 &rst iat = 6, 6, iresid = 1, atnam(1)='H3''',atnam(2)='H8', r1 = 1.070, r2 = 3.070, r3 = 3.410, r4 = 5.410, rk2 =30.000, rk3 =30.000, &end # distance constraint number 35 &rst iat = 6, 6, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''', r1 = 0.650, r2 = 2.650, r3 = 3.380, r4 = 5.380, rk2 =30.000, rk3 =30.000, &end # distance constraint number 36 &rst iat = 6, 6, iresid = 1, atnam(1)='H2''1',atnam(2)='H8', r1 = 0.510, r2 = 2.510, r3 = 2.650, r4 = 4.650, rk2 =30.000, rk3 =30.000, &end # distance constraint number 37 &rst iat = 6, 6, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''', r1 = 0.470, r2 = 2.470, r3 = 2.760, r4 = 4.760, rk2 =30.000, rk3 =30.000, &end # distance constraint number 38 &rst iat = 6, 6, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''', r1 = 0.260, r2 = 2.260, r3 = 2.450, r4 = 4.450, rk2 =30.000, rk3 =30.000, &end # distance constraint number 39 &rst iat = 6, 6, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''', r1 = 0.760, r2 = 2.760, r3 = 3.690, r4 = 5.690, rk2 =30.000, rk3 =30.000, &end # distance constraint number 40 &rst iat = -1 , 168, igr1 = 207, 208, 209, r1 = 2.350, r2 = 4.350, r3 = 5.480, r4 = 7.480, rk2 =30.000, rk3 =30.000, &end # distance constraint number 41 &rst iat = -1 , 171, igr1 = 207, 208, 209, r1 = 1.920, r2 = 3.920, r3 = 4.200, r4 = 6.200, rk2 =30.000, rk3 =30.000, &end # distance constraint number 42 &rst iat = -1 , 185, igr1 = 207, 208, 209, r1 = 1.460, r2 = 3.460, r3 = 3.800, r4 = 5.800, rk2 =30.000, rk3 =30.000, &end # distance constraint number 43 &rst iat = -1 , 187, igr1 = 207, 208, 209, r1 = 1.240, r2 = 3.240, r3 = 3.710, r4 = 5.710, rk2 =30.000, rk3 =30.000, &end # distance constraint number 44 &rst iat = -1 , 188, igr1 = 207, 208, 209, r1 = 1.550, r2 = 3.550, r3 = 4.950, r4 = 6.950, rk2 =30.000, rk3 =30.000, &end # distance constraint number 45 &rst iat = 7, 7, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''', r1 = 0.340, r2 = 2.340, r3 = 2.500, r4 = 4.500, rk2 =30.000, rk3 =30.000, &end # distance constraint number 46 &rst iat = 8, 7, iresid = 1, atnam(1)='H8',atnam(2)='H1''', r1 = 1.430, r2 = 3.430, r3 = 4.930, r4 = 6.930, rk2 =30.000, rk3 =30.000, &end # distance constraint number 47 &rst iat = 8, 7, iresid = 1, atnam(1)='H8',atnam(2)='H2''2', r1 = 0.820, r2 = 2.820, r3 = 3.230, r4 = 5.230, rk2 =30.000, rk3 =30.000, &end # distance constraint number 48 &rst iat = 8, 8, iresid = 1, atnam(1)='H8',atnam(2)='H1''', r1 = 1.320, r2 = 3.320, r3 = 4.240, r4 = 6.240, rk2 =30.000, rk3 =30.000, &end # distance constraint number 49 &rst iat = 8, 8, iresid = 1, atnam(1)='H3''',atnam(2)='H1''', r1 = 1.560, r2 = 3.560, r3 = 4.620, r4 = 6.620, rk2 =30.000, rk3 =30.000, &end # distance constraint number 50 &rst iat = 8, 8, iresid = 1, atnam(1)='H3''',atnam(2)='H8', r1 = 1.540, r2 = 3.540, r3 = 4.800, r4 = 6.800, rk2 =30.000, rk3 =30.000, &end # distance constraint number 51 &rst iat = 8, 8, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''', r1 = 0.780, r2 = 2.780, r3 = 3.880, r4 = 5.880, rk2 =30.000, rk3 =30.000, &end # distance constraint number 52 &rst iat = 8, 8, iresid = 1, atnam(1)='H2''1',atnam(2)='H8', r1 = 0.140, r2 = 2.140, r3 = 2.290, r4 = 4.290, rk2 =30.000, rk3 =30.000, &end # distance constraint number 53 &rst iat = 8, 8, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''', r1 = 0.250, r2 = 2.250, r3 = 2.480, r4 = 4.480, rk2 =30.000, rk3 =30.000, &end # distance constraint number 54 &rst iat = 8, 8, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''', r1 = 0.200, r2 = 2.200, r3 = 2.390, r4 = 4.390, rk2 =30.000, rk3 =30.000, &end # distance constraint number 55 &rst iat = 8, 8, iresid = 1, atnam(1)='H2''2',atnam(2)='H8', r1 = 1.250, r2 = 3.250, r3 = 4.130, r4 = 6.130, rk2 =30.000, rk3 =30.000, &end # distance constraint number 56 &rst iat = 8, 8, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''', r1 = 0.550, r2 = 2.550, r3 = 2.980, r4 = 4.980, rk2 =30.000, rk3 =30.000, &end # distance constraint number 57 &rst iat = 9, 8, iresid = 1, atnam(1)='H8',atnam(2)='H1''', r1 = 1.460, r2 = 3.460, r3 = 4.520, r4 = 6.520, rk2 =30.000, rk3 =30.000, &end # distance constraint number 58 &rst iat = 9, 8, iresid = 1, atnam(1)='H8',atnam(2)='H2''2', r1 = 0.730, r2 = 2.730, r3 = 2.930, r4 = 4.930, rk2 =30.000, rk3 =30.000, &end # distance constraint number 59 &rst iat = 9, 9, iresid = 1, atnam(1)='H3''',atnam(2)='H8', r1 = 1.550, r2 = 3.550, r3 = 4.810, r4 = 6.810, rk2 =30.000, rk3 =30.000, &end # distance constraint number 60 &rst iat = 9, 9, iresid = 1, atnam(1)='H2''2',atnam(2)='H8', r1 = 0.660, r2 = 2.660, r3 = 3.690, r4 = 5.690, rk2 =30.000, rk3 =30.000, &end # distance constraint number 61 &rst iat = 9, 9, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''', r1 = 0.510, r2 = 2.510, r3 = 2.720, r4 = 4.720, rk2 =30.000, rk3 =30.000, &end # distance constraint number 62 &rst iat = 10, 10, iresid = 1, atnam(1)='H6',atnam(2)='H1''', r1 = 1.120, r2 = 3.120, r3 = 3.460, r4 = 5.460, rk2 =30.000, rk3 =30.000, &end # distance constraint number 63 &rst iat = 10, 10, iresid = 1, atnam(1)='H3''',atnam(2)='H1''', r1 = 1.500, r2 = 3.500, r3 = 4.600, r4 = 6.600, rk2 =30.000, rk3 =30.000, &end # distance constraint number 64 &rst iat = 10, 10, iresid = 1, atnam(1)='H3''',atnam(2)='H6', r1 = 1.150, r2 = 3.150, r3 = 3.600, r4 = 5.600, rk2 =30.000, rk3 =30.000, &end # distance constraint number 65 &rst iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''', r1 = 1.220, r2 = 3.220, r3 = 4.530, r4 = 6.530, rk2 =30.000, rk3 =30.000, &end # distance constraint number 66 &rst iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H6', r1 = 0.590, r2 = 2.590, r3 = 2.790, r4 = 4.790, rk2 =30.000, rk3 =30.000, &end # distance constraint number 67 &rst iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''', r1 = 0.590, r2 = 2.590, r3 = 2.810, r4 = 4.810, rk2 =30.000, rk3 =30.000, &end # distance constraint number 68 &rst iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''', r1 = 0.190, r2 = 2.190, r3 = 2.380, r4 = 4.380, rk2 =30.000, rk3 =30.000, &end # distance constraint number 69 &rst iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H6', r1 = 1.780, r2 = 3.780, r3 = 4.850, r4 = 6.850, rk2 =30.000, rk3 =30.000, &end # distance constraint number 70 &rst iat = 11, 10, iresid = 1, atnam(1)='H6',atnam(2)='H1''', r1 = 2.560, r2 = 4.560, r3 = 5.770, r4 = 7.770, rk2 =30.000, rk3 =30.000, &end # distance constraint number 71 &rst iat = 11, 10, iresid = 1, atnam(1)='H6',atnam(2)='H3''', r1 = 1.270, r2 = 3.270, r3 = 4.070, r4 = 6.070, rk2 =30.000, rk3 =30.000, &end # distance constraint number 72 &rst iat = 11, 11, iresid = 1, atnam(1)='H6',atnam(2)='H1''', r1 = 1.120, r2 = 3.120, r3 = 3.500, r4 = 5.500, rk2 =30.000, rk3 =30.000, &end # distance constraint number 73 &rst iat = -1 , 297, igr1 = 333, 334, 335, r1 = 2.960, r2 = 4.960, r3 = 6.490, r4 = 8.490, rk2 =30.000, rk3 =30.000, &end # distance constraint number 74 &rst iat = -1 , 300, igr1 = 333, 334, 335, r1 = 1.820, r2 = 3.820, r3 = 4.240, r4 = 6.240, rk2 =30.000, rk3 =30.000, &end # distance constraint number 75 &rst iat = -1 , 311, igr1 = 333, 334, 335, r1 = 1.430, r2 = 3.430, r3 = 3.660, r4 = 5.660, rk2 =30.000, rk3 =30.000, &end # distance constraint number 76 &rst iat = 11, 11, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''', r1 = 1.030, r2 = 3.030, r3 = 4.310, r4 = 6.310, rk2 =30.000, rk3 =30.000, &end # distance constraint number 77 &rst iat = 11, 11, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''', r1 = 0.190, r2 = 2.190, r3 = 2.380, r4 = 4.380, rk2 =30.000, rk3 =30.000, &end # distance constraint number 78 &rst iat = 12, 11, iresid = 1, atnam(1)='H8',atnam(2)='H1''', r1 = 1.240, r2 = 3.240, r3 = 4.350, r4 = 6.350, rk2 =30.000, rk3 =30.000, &end # distance constraint number 79 &rst iat = 12, 11, iresid = 1, atnam(1)='H8',atnam(2)='H3''', r1 = 1.620, r2 = 3.620, r3 = 4.420, r4 = 6.420, rk2 =30.000, rk3 =30.000, &end # distance constraint number 80 &rst iat = 12, 11, iresid = 1, atnam(1)='H8',atnam(2)='H2''1', r1 = 1.190, r2 = 3.190, r3 = 4.190, r4 = 6.190, rk2 =30.000, rk3 =30.000, &end # distance constraint number 81 &rst iat = 12, 11, iresid = 1, atnam(1)='H8',atnam(2)='H2''2', r1 = 0.670, r2 = 2.670, r3 = 2.990, r4 = 4.990, rk2 =30.000, rk3 =30.000, &end # distance constraint number 82 &rst iat = 12, 12, iresid = 1, atnam(1)='H8',atnam(2)='H1''', r1 = 1.430, r2 = 3.430, r3 = 4.510, r4 = 6.510, rk2 =30.000, rk3 =30.000, &end # distance constraint number 83 &rst iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H1''', r1 = 1.490, r2 = 3.490, r3 = 4.330, r4 = 6.330, rk2 =30.000, rk3 =30.000, &end # distance constraint number 84 &rst iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H8', r1 = 1.600, r2 = 3.600, r3 = 5.170, r4 = 7.170, rk2 =30.000, rk3 =30.000, &end # distance constraint number 85 &rst iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H8', r1 = 0.120, r2 = 2.120, r3 = 2.250, r4 = 4.250, rk2 =30.000, rk3 =30.000, &end # distance constraint number 86 &rst iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''', r1 = 0.140, r2 = 2.140, r3 = 2.380, r4 = 4.380, rk2 =30.000, rk3 =30.000, &end # distance constraint number 87 &rst iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H8', r1 = 1.220, r2 = 3.220, r3 = 4.420, r4 = 6.420, rk2 =30.000, rk3 =30.000, &end # distance constraint number 88 &rst iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''', r1 = 0.560, r2 = 2.560, r3 = 3.300, r4 = 5.300, rk2 =30.000, rk3 =30.000, &end # distance constraint number 89 &rst iat = 13, 12, iresid = 1, atnam(1)='H6',atnam(2)='H1''', r1 = 1.060, r2 = 3.060, r3 = 3.500, r4 = 5.500, rk2 =30.000, rk3 =30.000, &end # distance constraint number 90 &rst iat = 13, 12, iresid = 1, atnam(1)='H6',atnam(2)='H8', r1 = 2.070, r2 = 4.070, r3 = 5.420, r4 = 7.420, rk2 =30.000, rk3 =30.000, &end # distance constraint number 91 &rst iat = 13, 12, iresid = 1, atnam(1)='H6',atnam(2)='H3''', r1 = 1.510, r2 = 3.510, r3 = 5.380, r4 = 7.380, rk2 =30.000, rk3 =30.000, &end # distance constraint number 92 &rst iat = 13, 12, iresid = 1, atnam(1)='H6',atnam(2)='H2''1', r1 = 0.590, r2 = 2.590, r3 = 3.360, r4 = 5.360, rk2 =30.000, rk3 =30.000, &end # distance constraint number 93 &rst iat = 13, 12, iresid = 1, atnam(1)='H6',atnam(2)='H2''2', r1 = 0.440, r2 = 2.440, r3 = 2.790, r4 = 4.790, rk2 =30.000, rk3 =30.000, &end # distance constraint number 94 &rst iat = 13, 12, iresid = 1, atnam(1)='H5',atnam(2)='H8', r1 = 1.290, r2 = 3.290, r3 = 3.860, r4 = 5.860, rk2 =30.000, rk3 =30.000, &end # distance constraint number 95 &rst iat = 13, 12, iresid = 1, atnam(1)='H5',atnam(2)='H2''1', r1 = 1.100, r2 = 3.100, r3 = 5.160, r4 = 7.160, rk2 =30.000, rk3 =30.000, &end # distance constraint number 96 &rst iat = 13, 12, iresid = 1, atnam(1)='H5',atnam(2)='H2''2', r1 = 0.840, r2 = 2.840, r3 = 4.100, r4 = 6.100, rk2 =30.000, rk3 =30.000, &end # distance constraint number 97 &rst iat = 13, 13, iresid = 1, atnam(1)='H3''',atnam(2)='H6', r1 = 1.680, r2 = 3.680, r3 = 5.040, r4 = 7.040, rk2 =30.000, rk3 =30.000, &end # distance constraint number 98 &rst iat = 13, 13, iresid = 1, atnam(1)='H2''1',atnam(2)='H6', r1 = 0.000, r2 = 1.970, r3 = 2.160, r4 = 4.160, rk2 =30.000, rk3 =30.000, &end # distance constraint number 99 &rst iat = 13, 13, iresid = 1, atnam(1)='H2''1',atnam(2)='H5', r1 = 1.660, r2 = 3.660, r3 = 5.150, r4 = 7.150, rk2 =30.000, rk3 =30.000, &end # distance constraint number 100 &rst iat = 13, 13, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''', r1 = 0.150, r2 = 2.150, r3 = 2.350, r4 = 4.350, rk2 =30.000, rk3 =30.000, &end # distance constraint number 101 &rst iat = 13, 13, iresid = 1, atnam(1)='H2''2',atnam(2)='H6', r1 = 0.880, r2 = 2.880, r3 = 4.680, r4 = 6.680, rk2 =30.000, rk3 =30.000, &end # distance constraint number 102 &rst iat = 13, 13, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''', r1 = 0.530, r2 = 2.530, r3 = 3.120, r4 = 5.120, rk2 =30.000, rk3 =30.000, &end # distance constraint number 103 &rst iat = 14, 13, iresid = 1, atnam(1)='H6',atnam(2)='H3''', r1 = 1.410, r2 = 3.410, r3 = 4.080, r4 = 6.080, rk2 =30.000, rk3 =30.000, &end # distance constraint number 104 &rst iat = 14, 13, iresid = 1, atnam(1)='H5',atnam(2)='H6', r1 = 1.410, r2 = 3.410, r3 = 5.080, r4 = 7.080, rk2 =30.000, rk3 =30.000, &end # distance constraint number 105 &rst iat = 14, 13, iresid = 1, atnam(1)='H5',atnam(2)='H3''', r1 = 1.900, r2 = 3.900, r3 = 5.030, r4 = 7.030, rk2 =30.000, rk3 =30.000, &end # distance constraint number 106 &rst iat = 14, 13, iresid = 1, atnam(1)='H5',atnam(2)='H2''2', r1 = 1.680, r2 = 3.680, r3 = 4.220, r4 = 6.220, rk2 =30.000, rk3 =30.000, &end # distance constraint number 107 &rst iat = 14, 14, iresid = 1, atnam(1)='H2''2',atnam(2)='H6', r1 = 0.580, r2 = 2.580, r3 = 3.220, r4 = 5.220, rk2 =30.000, rk3 =30.000, &end # distance constraint number 108 &rst iat = 15, 14, iresid = 1, atnam(1)='H8',atnam(2)='H2''1', r1 = 0.860, r2 = 2.860, r3 = 3.780, r4 = 5.780, rk2 =30.000, rk3 =30.000, &end # distance constraint number 109 &rst iat = 15, 14, iresid = 1, atnam(1)='H8',atnam(2)='H2''2', r1 = 0.840, r2 = 2.840, r3 = 3.190, r4 = 5.190, rk2 =30.000, rk3 =30.000, &end # distance constraint number 110 &rst iat = 15, 15, iresid = 1, atnam(1)='H8',atnam(2)='H1''', r1 = 1.560, r2 = 3.560, r3 = 5.110, r4 = 7.110, rk2 =30.000, rk3 =30.000, &end # distance constraint number 111 &rst iat = 15, 15, iresid = 1, atnam(1)='H3''',atnam(2)='H1''', r1 = 1.120, r2 = 3.120, r3 = 4.220, r4 = 6.220, rk2 =30.000, rk3 =30.000, &end # distance constraint number 112 &rst iat = 15, 15, iresid = 1, atnam(1)='H3''',atnam(2)='H8', r1 = 2.000, r2 = 4.000, r3 = 5.450, r4 = 7.450, rk2 =30.000, rk3 =30.000, &end # distance constraint number 113 &rst iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''', r1 = 0.430, r2 = 2.430, r3 = 3.130, r4 = 5.130, rk2 =30.000, rk3 =30.000, &end # distance constraint number 114 &rst iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H8', r1 = 0.110, r2 = 2.110, r3 = 2.270, r4 = 4.270, rk2 =30.000, rk3 =30.000, &end # distance constraint number 115 &rst iat = 15, 15, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''', r1 = 0.180, r2 = 2.180, r3 = 2.360, r4 = 4.360, rk2 =30.000, rk3 =30.000, &end # distance constraint number 116 &rst iat = 15, 15, iresid = 1, atnam(1)='H2''2',atnam(2)='H8', r1 = 0.730, r2 = 2.730, r3 = 3.890, r4 = 5.890, rk2 =30.000, rk3 =30.000, &end # distance constraint number 117 &rst iat = 15, 15, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''', r1 = 0.470, r2 = 2.470, r3 = 2.850, r4 = 4.850, rk2 =30.000, rk3 =30.000, &end # distance constraint number 118 &rst iat = 16, 15, iresid = 1, atnam(1)='H8',atnam(2)='H1''', r1 = 1.990, r2 = 3.990, r3 = 5.920, r4 = 7.920, rk2 =30.000, rk3 =30.000, &end # distance constraint number 119 &rst iat = 16, 16, iresid = 1, atnam(1)='H8',atnam(2)='H1''', r1 = 1.430, r2 = 3.430, r3 = 4.200, r4 = 6.200, rk2 =30.000, rk3 =30.000, &end # distance constraint number 120 &rst iat = 16, 16, iresid = 1, atnam(1)='H3''',atnam(2)='H1''', r1 = 1.170, r2 = 3.170, r3 = 4.370, r4 = 6.370, rk2 =30.000, rk3 =30.000, &end # distance constraint number 121 &rst iat = 16, 16, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''', r1 = 0.520, r2 = 2.520, r3 = 3.720, r4 = 5.720, rk2 =30.000, rk3 =30.000, &end # distance constraint number 122 &rst iat = 16, 16, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''', r1 = 0.180, r2 = 2.180, r3 = 2.340, r4 = 4.340, rk2 =30.000, rk3 =30.000, &end # distance constraint number 123 &rst iat = 16, 16, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''', r1 = 0.360, r2 = 2.360, r3 = 2.850, r4 = 4.850, rk2 =30.000, rk3 =30.000, &end # distance constraint number 124 &rst iat = 17, 16, iresid = 1, atnam(1)='H8',atnam(2)='H1''', r1 = 1.090, r2 = 3.090, r3 = 3.790, r4 = 5.790, rk2 =30.000, rk3 =30.000, &end # distance constraint number 125 &rst iat = 17, 16, iresid = 1, atnam(1)='H8',atnam(2)='H2''2', r1 = 0.490, r2 = 2.490, r3 = 2.670, r4 = 4.670, rk2 =30.000, rk3 =30.000, &end # distance constraint number 126 &rst iat = 17, 17, iresid = 1, atnam(1)='H8',atnam(2)='H1''', r1 = 1.230, r2 = 3.230, r3 = 3.670, r4 = 5.670, rk2 =30.000, rk3 =30.000, &end # distance constraint number 127 &rst iat = 17, 17, iresid = 1, atnam(1)='H3''',atnam(2)='H1''', r1 = 1.320, r2 = 3.320, r3 = 4.490, r4 = 6.490, rk2 =30.000, rk3 =30.000, &end # distance constraint number 128 &rst iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''', r1 = 0.670, r2 = 2.670, r3 = 3.100, r4 = 5.100, rk2 =30.000, rk3 =30.000, &end # distance constraint number 129 &rst iat = 17, 17, iresid = 1, atnam(1)='H2''2',atnam(2)='H8', r1 = 0.930, r2 = 2.930, r3 = 3.640, r4 = 5.640, rk2 =30.000, rk3 =30.000, &end # distance constraint number 130 &rst iat = 17, 17, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''', r1 = 0.880, r2 = 2.880, r3 = 3.550, r4 = 5.550, rk2 =30.000, rk3 =30.000, &end # distance constraint number 131 &rst iat = 18, 17, iresid = 1, atnam(1)='H6',atnam(2)='H8', r1 = 1.480, r2 = 3.480, r3 = 4.650, r4 = 6.650, rk2 =30.000, rk3 =30.000, &end # distance constraint number 132 &rst iat = 18, 17, iresid = 1, atnam(1)='H6',atnam(2)='H3''', r1 = 1.490, r2 = 3.490, r3 = 4.410, r4 = 6.410, rk2 =30.000, rk3 =30.000, &end # distance constraint number 133 &rst iat = 18, 17, iresid = 1, atnam(1)='H6',atnam(2)='H2''1', r1 = 0.800, r2 = 2.800, r3 = 3.910, r4 = 5.910, rk2 =30.000, rk3 =30.000, &end # distance constraint number 134 &rst iat = 18, 17, iresid = 1, atnam(1)='H6',atnam(2)='H2''2', r1 = 0.300, r2 = 2.300, r3 = 2.530, r4 = 4.530, rk2 =30.000, rk3 =30.000, &end # distance constraint number 135 &rst iat = 18, 18, iresid = 1, atnam(1)='H6',atnam(2)='H1''', r1 = 1.210, r2 = 3.210, r3 = 3.970, r4 = 5.970, rk2 =30.000, rk3 =30.000, &end # distance constraint number 136 &rst iat = -1 , 517, igr1 = 555, 556, 557, r1 = 2.470, r2 = 4.470, r3 = 5.950, r4 = 7.950, rk2 =30.000, rk3 =30.000, &end # distance constraint number 137 &rst iat = -1 , 520, igr1 = 555, 556, 557, r1 = 1.540, r2 = 3.540, r3 = 3.720, r4 = 5.720, rk2 =30.000, rk3 =30.000, &end # distance constraint number 138 &rst iat = -1 , 533, igr1 = 555, 556, 557, r1 = 2.170, r2 = 4.170, r3 = 5.000, r4 = 7.000, rk2 =30.000, rk3 =30.000, &end # distance constraint number 139 &rst iat = -1 , 535, igr1 = 555, 556, 557, r1 = 1.300, r2 = 3.300, r3 = 3.820, r4 = 5.820, rk2 =30.000, rk3 =30.000, &end # distance constraint number 140 &rst iat = -1 , 536, igr1 = 555, 556, 557, r1 = 1.690, r2 = 3.690, r3 = 5.220, r4 = 7.220, rk2 =30.000, rk3 =30.000, &end # distance constraint number 141 &rst iat = 18, 18, iresid = 1, atnam(1)='H3''',atnam(2)='H1''', r1 = 1.710, r2 = 3.710, r3 = 4.750, r4 = 6.750, rk2 =30.000, rk3 =30.000, &end # distance constraint number 142 &rst iat = 18, 18, iresid = 1, atnam(1)='H3''',atnam(2)='H6', r1 = 1.110, r2 = 3.110, r3 = 3.830, r4 = 5.830, rk2 =30.000, rk3 =30.000, &end # distance constraint number 143 &rst iat = 1, 1, iresid = 1, atnam(1)='H4''',atnam(2)='H2''1', r1 = 1.440, r2 = 3.440, r3 = 4.310, r4 = 6.310, rk2 =30.000, rk3 =30.000, &end # distance constraint number 144 &rst iat = 2, 2, iresid = 1, atnam(1)='H4''',atnam(2)='H1''', r1 = 0.750, r2 = 2.750, r3 = 3.010, r4 = 5.010, rk2 =30.000, rk3 =30.000, &end # distance constraint number 145 &rst iat = 2, 2, iresid = 1, atnam(1)='H4''',atnam(2)='H6', r1 = 1.280, r2 = 3.280, r3 = 4.590, r4 = 6.590, rk2 =30.000, rk3 =30.000, &end # distance constraint number 146 &rst iat = 2, 2, iresid = 1, atnam(1)='H4''',atnam(2)='H2''1', r1 = 1.230, r2 = 3.230, r3 = 4.370, r4 = 6.370, rk2 =30.000, rk3 =30.000, &end # distance constraint number 147 &rst iat = 2, 2, iresid = 1, atnam(1)='H4''',atnam(2)='H2''2', r1 = 1.290, r2 = 3.290, r3 = 4.340, r4 = 6.340, rk2 =30.000, rk3 =30.000, &end # distance constraint number 148 &rst iat = 1, 2, iresid = 1, atnam(1)='H1''',atnam(2)='H6', r1 = 1.320, r2 = 3.320, r3 = 4.670, r4 = 6.670, rk2 =30.000, rk3 =30.000, &end # distance constraint number 149 &rst iat = 10, -1 , igr2 = 48, 49, 50, r1 = 2.550, r2 = 4.550, r3 = 5.460, r4 = 7.460, rk2 =30.000, rk3 =30.000, &end # distance constraint number 150 &rst iat = 1, 2, iresid = 1, atnam(1)='H2''2',atnam(2)='H6', r1 = 0.460, r2 = 2.460, r3 = 2.910, r4 = 4.910, rk2 =30.000, rk3 =30.000, &end # distance constraint number 151 &rst iat = 29, -1 , igr2 = 48, 49, 50, r1 = 1.790, r2 = 3.790, r3 = 5.310, r4 = 7.310, rk2 =30.000, rk3 =30.000, &end # distance constraint number 152 &rst iat = 3, 3, iresid = 1, atnam(1)='H4''',atnam(2)='H1''', r1 = 0.790, r2 = 2.790, r3 = 3.060, r4 = 5.060, rk2 =30.000, rk3 =30.000, &end # distance constraint number 153 &rst iat = 3, 3, iresid = 1, atnam(1)='H4''',atnam(2)='H2''2', r1 = 1.510, r2 = 3.510, r3 = 4.740, r4 = 6.740, rk2 =30.000, rk3 =30.000, &end # distance constraint number 154 &rst iat = 4, 4, iresid = 1, atnam(1)='H4''',atnam(2)='H1''', r1 = 0.870, r2 = 2.870, r3 = 3.070, r4 = 5.070, rk2 =30.000, rk3 =30.000, &end # distance constraint number 155 &rst iat = 4, 4, iresid = 1, atnam(1)='H4''',atnam(2)='H2''1', r1 = 1.450, r2 = 3.450, r3 = 4.570, r4 = 6.570, rk2 =30.000, rk3 =30.000, &end # distance constraint number 156 &rst iat = 5, 4, iresid = 1, atnam(1)='H4''',atnam(2)='H2''2', r1 = 1.230, r2 = 3.230, r3 = 4.380, r4 = 6.380, rk2 =30.000, rk3 =30.000, &end # distance constraint number 157 &rst iat = 5, 5, iresid = 1, atnam(1)='H4''',atnam(2)='H1''', r1 = 0.850, r2 = 2.850, r3 = 3.050, r4 = 5.050, rk2 =30.000, rk3 =30.000, &end # distance constraint number 158 &rst iat = 5, 5, iresid = 1, atnam(1)='H4''',atnam(2)='H8', r1 = 1.710, r2 = 3.710, r3 = 4.970, r4 = 6.970, rk2 =30.000, rk3 =30.000, &end # distance constraint number 159 &rst iat = 5, 5, iresid = 1, atnam(1)='H4''',atnam(2)='H3''', r1 = 0.620, r2 = 2.620, r3 = 2.810, r4 = 4.810, rk2 =30.000, rk3 =30.000, &end # distance constraint number 160 &rst iat = 6, 6, iresid = 1, atnam(1)='H4''',atnam(2)='H1''', r1 = 1.130, r2 = 3.130, r3 = 3.460, r4 = 5.460, rk2 =30.000, rk3 =30.000, &end # distance constraint number 161 &rst iat = 6, 6, iresid = 1, atnam(1)='H4''',atnam(2)='H8', r1 = 1.780, r2 = 3.780, r3 = 4.850, r4 = 6.850, rk2 =30.000, rk3 =30.000, &end # distance constraint number 162 &rst iat = 6, 6, iresid = 1, atnam(1)='H4''',atnam(2)='H2''1', r1 = 1.260, r2 = 3.260, r3 = 4.160, r4 = 6.160, rk2 =30.000, rk3 =30.000, &end # distance constraint number 163 &rst iat = 7, 7, iresid = 1, atnam(1)='H4''',atnam(2)='H1''', r1 = 0.930, r2 = 2.930, r3 = 3.200, r4 = 5.200, rk2 =30.000, rk3 =30.000, &end # distance constraint number 164 &rst iat = 8, 8, iresid = 1, atnam(1)='H4''',atnam(2)='H1''', r1 = 0.980, r2 = 2.980, r3 = 3.200, r4 = 5.200, rk2 =30.000, rk3 =30.000, &end # distance constraint number 165 &rst iat = 8, 8, iresid = 1, atnam(1)='H4''',atnam(2)='H8', r1 = 1.800, r2 = 3.800, r3 = 5.030, r4 = 7.030, rk2 =30.000, rk3 =30.000, &end # distance constraint number 166 &rst iat = 8, 8, iresid = 1, atnam(1)='H4''',atnam(2)='H3''', r1 = 0.590, r2 = 2.590, r3 = 2.820, r4 = 4.820, rk2 =30.000, rk3 =30.000, &end # distance constraint number 167 &rst iat = 8, 8, iresid = 1, atnam(1)='H4''',atnam(2)='H2''1', r1 = 1.590, r2 = 3.590, r3 = 4.410, r4 = 6.410, rk2 =30.000, rk3 =30.000, &end # distance constraint number 168 &rst iat = 8, 8, iresid = 1, atnam(1)='H4''',atnam(2)='H2''2', r1 = 1.450, r2 = 3.450, r3 = 4.220, r4 = 6.220, rk2 =30.000, rk3 =30.000, &end # distance constraint number 169 &rst iat = 219, -1 , igr2 = 207, 208, 209, r1 = 2.200, r2 = 4.200, r3 = 5.080, r4 = 7.080, rk2 =30.000, rk3 =30.000, &end # distance constraint number 170 &rst iat = 7, 8, iresid = 1, atnam(1)='H2''1',atnam(2)='H8', r1 = 1.200, r2 = 3.200, r3 = 3.730, r4 = 5.730, rk2 =30.000, rk3 =30.000, &end # distance constraint number 171 &rst iat = 9, 9, iresid = 1, atnam(1)='H4''',atnam(2)='H8', r1 = 1.650, r2 = 3.650, r3 = 4.750, r4 = 6.750, rk2 =30.000, rk3 =30.000, &end # distance constraint number 172 &rst iat = 9, 9, iresid = 1, atnam(1)='H4''',atnam(2)='H3''', r1 = 0.770, r2 = 2.770, r3 = 3.060, r4 = 5.060, rk2 =30.000, rk3 =30.000, &end # distance constraint number 173 &rst iat = 9, 9, iresid = 1, atnam(1)='H1''',atnam(2)='H8', r1 = 1.560, r2 = 3.560, r3 = 4.440, r4 = 6.440, rk2 =30.000, rk3 =30.000, &end # distance constraint number 174 &rst iat = 9, 9, iresid = 1, atnam(1)='H1''',atnam(2)='H3''', r1 = 1.680, r2 = 3.680, r3 = 4.500, r4 = 6.500, rk2 =30.000, rk3 =30.000, &end # distance constraint number 175 &rst iat = 9, 9, iresid = 1, atnam(1)='H1''',atnam(2)='H2''2', r1 = 0.710, r2 = 2.710, r3 = 2.940, r4 = 4.940, rk2 =30.000, rk3 =30.000, &end # distance constraint number 176 &rst iat = 10, 10, iresid = 1, atnam(1)='H4''',atnam(2)='H1''', r1 = 1.010, r2 = 3.010, r3 = 3.280, r4 = 5.280, rk2 =30.000, rk3 =30.000, &end # distance constraint number 177 &rst iat = 10, 10, iresid = 1, atnam(1)='H4''',atnam(2)='H3''', r1 = 0.930, r2 = 2.930, r3 = 3.110, r4 = 5.110, rk2 =30.000, rk3 =30.000, &end # distance constraint number 178 &rst iat = 11, 11, iresid = 1, atnam(1)='H4''',atnam(2)='H1''', r1 = 0.890, r2 = 2.890, r3 = 3.040, r4 = 5.040, rk2 =30.000, rk3 =30.000, &end # distance constraint number 179 &rst iat = 11, 11, iresid = 1, atnam(1)='H4''',atnam(2)='H3''', r1 = 0.610, r2 = 2.610, r3 = 2.850, r4 = 4.850, rk2 =30.000, rk3 =30.000, &end # distance constraint number 180 &rst iat = 302, -1 , igr2 = 333, 334, 335, r1 = 2.080, r2 = 4.080, r3 = 4.500, r4 = 6.500, rk2 =30.000, rk3 =30.000, &end # distance constraint number 181 &rst iat = 12, 12, iresid = 1, atnam(1)='H4''',atnam(2)='H1''', r1 = 0.870, r2 = 2.870, r3 = 3.120, r4 = 5.120, rk2 =30.000, rk3 =30.000, &end # distance constraint number 182 &rst iat = 12, 12, iresid = 1, atnam(1)='H4''',atnam(2)='H8', r1 = 1.730, r2 = 3.730, r3 = 4.940, r4 = 6.940, rk2 =30.000, rk3 =30.000, &end # distance constraint number 183 &rst iat = 12, 12, iresid = 1, atnam(1)='H4''',atnam(2)='H3''', r1 = 0.550, r2 = 2.550, r3 = 2.720, r4 = 4.720, rk2 =30.000, rk3 =30.000, &end # distance constraint number 184 &rst iat = 12, 12, iresid = 1, atnam(1)='H4''',atnam(2)='H2''1', r1 = 1.260, r2 = 3.260, r3 = 4.330, r4 = 6.330, rk2 =30.000, rk3 =30.000, &end # distance constraint number 185 &rst iat = 13, 13, iresid = 1, atnam(1)='H1''',atnam(2)='H6', r1 = 1.010, r2 = 3.010, r3 = 3.940, r4 = 5.940, rk2 =30.000, rk3 =30.000, &end # distance constraint number 186 &rst iat = 13, 13, iresid = 1, atnam(1)='H1''',atnam(2)='H3''', r1 = 1.540, r2 = 3.540, r3 = 4.370, r4 = 6.370, rk2 =30.000, rk3 =30.000, &end # distance constraint number 187 &rst iat = 13, 13, iresid = 1, atnam(1)='H1''',atnam(2)='H2''1', r1 = 0.890, r2 = 2.890, r3 = 3.880, r4 = 5.880, rk2 =30.000, rk3 =30.000, &end # distance constraint number 188 &rst iat = 13, 13, iresid = 1, atnam(1)='H1''',atnam(2)='H2''2', r1 = 0.130, r2 = 2.130, r3 = 2.320, r4 = 4.320, rk2 =30.000, rk3 =30.000, &end # distance constraint number 189 &rst iat = 13, 14, iresid = 1, atnam(1)='H1''',atnam(2)='H6', r1 = 1.800, r2 = 3.800, r3 = 5.100, r4 = 7.100, rk2 =30.000, rk3 =30.000, &end # distance constraint number 190 &rst iat = 13, 13, iresid = 1, atnam(1)='H4''',atnam(2)='H6', r1 = 1.340, r2 = 3.340, r3 = 4.320, r4 = 6.320, rk2 =30.000, rk3 =30.000, &end # distance constraint number 191 &rst iat = 13, 13, iresid = 1, atnam(1)='H4''',atnam(2)='H2''1', r1 = 1.500, r2 = 3.500, r3 = 4.780, r4 = 6.780, rk2 =30.000, rk3 =30.000, &end # distance constraint number 192 &rst iat = 14, 14, iresid = 1, atnam(1)='H4''',atnam(2)='H6', r1 = 1.110, r2 = 3.110, r3 = 4.430, r4 = 6.430, rk2 =30.000, rk3 =30.000, &end # distance constraint number 193 &rst iat = 14, 14, iresid = 1, atnam(1)='H4''',atnam(2)='H2''1', r1 = 1.050, r2 = 3.050, r3 = 4.650, r4 = 6.650, rk2 =30.000, rk3 =30.000, &end # distance constraint number 194 &rst iat = 14, 14, iresid = 1, atnam(1)='H4''',atnam(2)='H2''2', r1 = 0.900, r2 = 2.900, r3 = 4.020, r4 = 6.020, rk2 =30.000, rk3 =30.000, &end # distance constraint number 195 &rst iat = 14, 14, iresid = 1, atnam(1)='H1''',atnam(2)='H2''2', r1 = 0.210, r2 = 2.210, r3 = 2.360, r4 = 4.360, rk2 =30.000, rk3 =30.000, &end # distance constraint number 196 &rst iat = 14, 15, iresid = 1, atnam(1)='H1''',atnam(2)='H8', r1 = 1.420, r2 = 3.420, r3 = 4.630, r4 = 6.630, rk2 =30.000, rk3 =30.000, &end # distance constraint number 197 &rst iat = 15, 15, iresid = 1, atnam(1)='H4''',atnam(2)='H1''', r1 = 0.860, r2 = 2.860, r3 = 3.080, r4 = 5.080, rk2 =30.000, rk3 =30.000, &end # distance constraint number 198 &rst iat = 15, 15, iresid = 1, atnam(1)='H4''',atnam(2)='H8', r1 = 1.830, r2 = 3.830, r3 = 5.690, r4 = 7.690, rk2 =30.000, rk3 =30.000, &end # distance constraint number 199 &rst iat = 15, 15, iresid = 1, atnam(1)='H4''',atnam(2)='H3''', r1 = 0.500, r2 = 2.500, r3 = 2.640, r4 = 4.640, rk2 =30.000, rk3 =30.000, &end # distance constraint number 200 &rst iat = 15, 15, iresid = 1, atnam(1)='H4''',atnam(2)='H2''1', r1 = 1.380, r2 = 3.380, r3 = 5.140, r4 = 7.140, rk2 =30.000, rk3 =30.000, &end # distance constraint number 201 &rst iat = 15, 15, iresid = 1, atnam(1)='H4''',atnam(2)='H2''2', r1 = 1.420, r2 = 3.420, r3 = 4.340, r4 = 6.340, rk2 =30.000, rk3 =30.000, &end # distance constraint number 202 &rst iat = 16, 16, iresid = 1, atnam(1)='H4''',atnam(2)='H1''', r1 = 0.840, r2 = 2.840, r3 = 3.020, r4 = 5.020, rk2 =30.000, rk3 =30.000, &end # distance constraint number 203 &rst iat = 16, 16, iresid = 1, atnam(1)='H4''',atnam(2)='H8', r1 = 1.620, r2 = 3.620, r3 = 4.500, r4 = 6.500, rk2 =30.000, rk3 =30.000, &end # distance constraint number 204 &rst iat = 16, 16, iresid = 1, atnam(1)='H4''',atnam(2)='H3''', r1 = 0.600, r2 = 2.600, r3 = 2.830, r4 = 4.830, rk2 =30.000, rk3 =30.000, &end # distance constraint number 205 &rst iat = 16, 16, iresid = 1, atnam(1)='H4''',atnam(2)='H2''1', r1 = 1.440, r2 = 3.440, r3 = 4.800, r4 = 6.800, rk2 =30.000, rk3 =30.000, &end # distance constraint number 206 &rst iat = 17, 17, iresid = 1, atnam(1)='H4''',atnam(2)='H1''', r1 = 0.880, r2 = 2.880, r3 = 3.130, r4 = 5.130, rk2 =30.000, rk3 =30.000, &end # distance constraint number 207 &rst iat = 17, 17, iresid = 1, atnam(1)='H4''',atnam(2)='H8', r1 = 1.820, r2 = 3.820, r3 = 5.310, r4 = 7.310, rk2 =30.000, rk3 =30.000, &end # distance constraint number 208 &rst iat = 17, 17, iresid = 1, atnam(1)='H4''',atnam(2)='H3''', r1 = 0.600, r2 = 2.600, r3 = 2.740, r4 = 4.740, rk2 =30.000, rk3 =30.000, &end # distance constraint number 209 &rst iat = 17, 17, iresid = 1, atnam(1)='H4''',atnam(2)='H2''1', r1 = 1.590, r2 = 3.590, r3 = 4.560, r4 = 6.560, rk2 =30.000, rk3 =30.000, &end # distance constraint number 210 &rst iat = 17, 18, iresid = 1, atnam(1)='H2',atnam(2)='H1''', r1 = 1.480, r2 = 3.480, r3 = 4.280, r4 = 6.280, rk2 =30.000, rk3 =30.000, &end # distance constraint number 211 &rst iat = 18, 18, iresid = 1, atnam(1)='H4''',atnam(2)='H6', r1 = 1.480, r2 = 3.480, r3 = 4.260, r4 = 6.260, rk2 =30.000, rk3 =30.000, &end # distance constraint number 212 &rst iat = 18, 18, iresid = 1, atnam(1)='H4''',atnam(2)='H3''', r1 = 0.720, r2 = 2.720, r3 = 2.970, r4 = 4.970, rk2 =30.000, rk3 =30.000, &end # distance constraint number 213 &rst iat = 1, 1, iresid = 1, atnam(1)='H8',atnam(2)='H4''', r1 = 1.900, r2 = 3.900, r3 = 5.030, r4 = 7.030, rk2 =30.000, rk3 =30.000, &end # distance constraint number 214 &rst iat = 7, 6, iresid = 1, atnam(1)='H6',atnam(2)='H8', r1 = 1.660, r2 = 3.660, r3 = 5.350, r4 = 7.350, rk2 =30.000, rk3 =30.000, &end # distance constraint number 215 &rst iat = 7, 6, iresid = 1, atnam(1)='H6',atnam(2)='H2''2', r1 = 0.620, r2 = 2.620, r3 = 3.080, r4 = 5.080, rk2 =30.000, rk3 =30.000, &end # distance constraint number 216 &rst iat = 9, 9, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''', r1 = 0.790, r2 = 2.790, r3 = 3.300, r4 = 5.300, rk2 =30.000, rk3 =30.000, &end # distance constraint number 217 &rst iat = 18, 18, iresid = 1, atnam(1)='H2''1',atnam(2)='H6', r1 = 0.000, r2 = 1.780, r3 = 2.070, r4 = 4.070, rk2 =30.000, rk3 =30.000, &end # distance constraint number 218 &rst iat = 567, -1 , igr2 = 555, 556, 557, r1 = 2.780, r2 = 4.780, r3 = 6.260, r4 = 8.260, rk2 =30.000, rk3 =30.000, &end # distance constraint number 219 &rst iat = 12, 13, iresid = 1, atnam(1)='H2',atnam(2)='H1''', r1 = 1.490, r2 = 3.490, r3 = 4.840, r4 = 6.840, rk2 =30.000, rk3 =30.000, &end #locked anti conformation for A1 #A1H8-H1' anti = 3.7A &rst iat = 1, 1, iresid = 1, atnam(1)='H8',atnam(2)='H1''', r1 = 2.500, r2 = 3.500, r3 = 3.900, r4 = 4.900, rk2 =30.000, rk3 =30.000, &end #A1H1'-T2H6 anti = 3.5A &rst iat = 2, 1, iresid = 1, atnam(1)='H6',atnam(2)='H1''', r1 = 2.300, r2 = 3.300, r3 = 3.700, r4 = 4.700, rk2 =30.000, rk3 =30.000, &end # Watson-Crick base pair restraints #mge 2014, fully base paired, leave all on # G-C base pairs: 16-3, 15-4, 5-14, 6-13, 9-10 &rst iat = 16, 3, iresid = 1, atnam(1)='O6',atnam(2)='N4', r1 = 0, r2 = 2.81, r3 = 3.01, r4 = 3.51, rk2 =25.00, rk3 =25.00, / &rst iat = 16, 3, iresid = 1, atnam(1)='N1',atnam(2)='N3', r1 = 0, r2 = 2.85, r3 = 3.05, r4 = 3.55, rk2 =25.00, rk3 =25.00, / &rst iat = 16, 3, iresid = 1, atnam(1)='N2',atnam(2)='O2', r1 = 0, r2 = 2.76, r3 = 2.96, r4 = 3.46, rk2 =25.00, rk3 =25.00, / &rst iat = 15, 4, iresid = 1, atnam(1)='O6',atnam(2)='N4', r1 = 0, r2 = 2.81, r3 = 3.01, r4 = 3.51, rk2 =25.00, rk3 =25.00, / &rst iat = 15, 4, iresid = 1, atnam(1)='N1',atnam(2)='N3', r1 = 0, r2 = 2.85, r3 = 3.05, r4 = 3.55, rk2 =25.00, rk3 =25.00, / &rst iat = 15, 4, iresid = 1, atnam(1)='N2',atnam(2)='O2', r1 = 0, r2 = 2.76, r3 = 2.96, r4 = 3.46, rk2 =25.00, rk3 =25.00, / &rst iat = 5, 14, iresid = 1, atnam(1)='O6',atnam(2)='N4', r1 = 0, r2 = 2.81, r3 = 3.01, r4 = 3.51, rk2 =25.00, rk3 =25.00, / &rst iat = 5, 14, iresid = 1, atnam(1)='N1',atnam(2)='N3', r1 = 0, r2 = 2.85, r3 = 3.05, r4 = 3.55, rk2 =25.00, rk3 =25.00, / &rst iat = 5, 14, iresid = 1, atnam(1)='N2',atnam(2)='O2', r1 = 0, r2 = 2.76, r3 = 2.96, r4 = 3.46, rk2 =25.00, rk3 =25.00, / &rst iat = 6, 13, iresid = 1, atnam(1)='O6',atnam(2)='N4', r1 = 0, r2 = 2.81, r3 = 3.01, r4 = 3.51, rk2 =25.00, rk3 =25.00, / &rst iat = 6, 13, iresid = 1, atnam(1)='N1',atnam(2)='N3', r1 = 0, r2 = 2.85, r3 = 3.05, r4 = 3.55, rk2 =25.00, rk3 =25.00, / &rst iat = 6, 13, iresid = 1, atnam(1)='N2',atnam(2)='O2', r1 = 0, r2 = 2.76, r3 = 2.96, r4 = 3.46, rk2 =25.00, rk3 =25.00, / &rst iat = 9, 10, iresid = 1, atnam(1)='O6',atnam(2)='N4', r1 = 0, r2 = 2.81, r3 = 3.01, r4 = 3.51, rk2 =25.00, rk3 =25.00, / &rst iat = 9, 10, iresid = 1, atnam(1)='N1',atnam(2)='N3', r1 = 0, r2 = 2.85, r3 = 3.05, r4 = 3.55, rk2 =25.00, rk3 =25.00, / &rst iat = 9, 10, iresid = 1, atnam(1)='N2',atnam(2)='O2', r1 = 0, r2 = 2.76, r3 = 2.96, r4 = 3.46, rk2 =25.00, rk3 =25.00, / # A-T/U base pairs: 1-18, 17-2, 12-7, 8-11 &rst iat = 1, 18, iresid = 1, atnam(1)='N1',atnam(2)='N3', r1 = 0, r2 = 2.72, r3 = 2.92, r4 = 3.42, rk2 =25.00, rk3 =25.00, / &rst iat = 1, 18, iresid = 1, atnam(1)='N6',atnam(2)='O4', r1 = 0, r2 = 2.85, r3 = 3.05, r4 = 3.55, rk2 =25.00, rk3 =25.00, / &rst iat = 17, 2, iresid = 1, atnam(1)='N1',atnam(2)='N3', r1 = 0, r2 = 2.72, r3 = 2.92, r4 = 3.42, rk2 =25.00, rk3 =25.00, / &rst iat = 17, 2, iresid = 1, atnam(1)='N6',atnam(2)='O4', r1 = 0, r2 = 2.85, r3 = 3.05, r4 = 3.55, rk2 =25.00, rk3 =25.00, / &rst iat = 12, 7, iresid = 1, atnam(1)='N1',atnam(2)='N3', r1 = 0, r2 = 2.72, r3 = 2.92, r4 = 3.42, rk2 =25.00, rk3 =25.00, / &rst iat = 12, 7, iresid = 1, atnam(1)='N6',atnam(2)='O4', r1 = 0, r2 = 2.85, r3 = 3.05, r4 = 3.55, rk2 =25.00, rk3 =25.00, / &rst iat = 8, 11, iresid = 1, atnam(1)='N1',atnam(2)='N3', r1 = 0, r2 = 2.72, r3 = 2.92, r4 = 3.42, rk2 =25.00, rk3 =25.00, / &rst iat = 8, 11, iresid = 1, atnam(1)='N6',atnam(2)='O4', r1 = 0, r2 = 2.85, r3 = 3.05, r4 = 3.55, rk2 =25.00, rk3 =25.00, / # G-C Base pair angle restraints # 16-3, 15-4, 5-14, 6-13, 9-10 &rst iat = 16, 3, 3, iresid = 1, atnam(1)='O6',atnam(2)='H41', atnam(3)='N4', r1 = 150, r2 = 170, r3 = 190, r4 = 210, rk2 =10.00, rk3 =10.00, / &rst iat = 16, 16, 3, iresid = 1, atnam(1)='N2',atnam(2)='H21', atnam(3)='O2', r1 = 150, r2 = 170, r3 = 190, r4 = 210, rk2 =10.00, rk3 =10.00, / &rst iat = 16, 16, 3, iresid = 1, atnam(1)='N1',atnam(2)='H1', atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210, rk2 =10.00, rk3 =10.00, / &rst iat = 15, 4, 4, iresid = 1, atnam(1)='O6',atnam(2)='H41', atnam(3)='N4', r1 = 150, r2 = 170, r3 = 190, r4 = 210, rk2 =10.00, rk3 =10.00, / &rst iat = 15, 15, 4, iresid = 1, atnam(1)='N2',atnam(2)='H21', atnam(3)='O2', r1 = 150, r2 = 170, r3 = 190, r4 = 210, rk2 =10.00, rk3 =10.00, / &rst iat = 15, 15, 4, iresid = 1, atnam(1)='N1',atnam(2)='H1', atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210, rk2 =10.00, rk3 =10.00, / &rst iat = 6, 13, 13, iresid = 1, atnam(1)='O6',atnam(2)='H41', atnam(3)='N4', r1 = 150, r2 = 170, r3 = 190, r4 = 210, rk2 =10.00, rk3 =10.00, / &rst iat = 6, 6, 13, iresid = 1, atnam(1)='N2',atnam(2)='H21', atnam(3)='O2', r1 = 150, r2 = 170, r3 = 190, r4 = 210, rk2 =10.00, rk3 =10.00, / &rst iat = 6, 6, 13, iresid = 1, atnam(1)='N1',atnam(2)='H1', atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210, rk2 =10.00, rk3 =10.00, / &rst iat = 5, 14, 14, iresid = 1, atnam(1)='O6',atnam(2)='H41', atnam(3)='N4', r1 = 150, r2 = 170, r3 = 190, r4 = 210, rk2 =10.00, rk3 =10.00, / &rst iat = 5, 5, 14, iresid = 1, atnam(1)='N2',atnam(2)='H21', atnam(3)='O2', r1 = 150, r2 = 170, r3 = 190, r4 = 210, rk2 =10.00, rk3 =10.00, / &rst iat = 5, 5, 14, iresid = 1, atnam(1)='N1',atnam(2)='H1', atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210, rk2 =10.00, rk3 =10.00, / &rst iat = 9, 10, 10, iresid = 1, atnam(1)='O6',atnam(2)='H41', atnam(3)='N4', r1 = 150, r2 = 170, r3 = 190, r4 = 210, rk2 =10.00, rk3 =10.00, / &rst iat = 9, 9, 10, iresid = 1, atnam(1)='N2',atnam(2)='H21', atnam(3)='O2', r1 = 150, r2 = 170, r3 = 190, r4 = 210, rk2 =10.00, rk3 =10.00, / &rst iat = 9, 9, 10, iresid = 1, atnam(1)='N1',atnam(2)='H1', atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210, rk2 =10.00, rk3 =10.00, / #A-T Base Pair angle restraints # 1-18, 17-2, 12-7, 8-11 &rst iat = 1, 18, 18, iresid = 1, atnam(1)='N1',atnam(2)='H3', atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210, rk2 =10.00, rk3 =10.00, / &rst iat = 1, 1, 18, iresid = 1, atnam(1)='N6',atnam(2)='H61', atnam(3)='O4', r1 = 150, r2 = 170, r3 = 190, r4 = 210, rk2 =10.00, rk3 =10.00, / &rst iat = 17, 2, 2, iresid = 1, atnam(1)='N1',atnam(2)='H3', atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210, rk2 =10.00, rk3 =10.00, / &rst iat = 17, 17, 2, iresid = 1, atnam(1)='N6',atnam(2)='H61', atnam(3)='O4', r1 = 150, r2 = 170, r3 = 190, r4 = 210, rk2 =10.00, rk3 =10.00, / &rst iat = 12, 7, 7, iresid = 1, atnam(1)='N1',atnam(2)='H3', atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210, rk2 =10.00, rk3 =10.00, / &rst iat = 12, 12, 7, iresid = 1, atnam(1)='N6',atnam(2)='H61', atnam(3)='O4', r1 = 150, r2 = 170, r3 = 190, r4 = 210, rk2 =10.00, rk3 =10.00, / &rst iat = 8, 11, 11, iresid = 1, atnam(1)='N1',atnam(2)='H3', atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210, rk2 =10.00, rk3 =10.00, / &rst iat = 8, 8, 11, iresid = 1, atnam(1)='N6',atnam(2)='H61', atnam(3)='O4', r1 = 150, r2 = 170, r3 = 190, r4 = 210, rk2 =10.00, rk3 =10.00, /
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