NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | position | program | type | subtype | subsubtype |
512593 | 2lb4 | cing | 1-original | 1 | AMBER | distance | NOE | simple |
# distance constraint number 1 &rst iat = 1, 1, iresid = 1, atnam(1)='H8',atnam(2)='H1''', r1 = 0.780, r2 = 2.780, r3 = 3.070, r4 = 5.070, rk2 =30.000, rk3 =30.000, / # distance constraint number 2 &rst iat = 1, 1, iresid = 1, atnam(1)='H3''',atnam(2)='H1''', r1 = 1.900, r2 = 3.900, r3 = 4.920, r4 = 6.920, rk2 =30.000, rk3 =30.000, / # distance constraint number 3 &rst iat = 1, 1, iresid = 1, atnam(1)='H3''',atnam(2)='H8', r1 = 1.550, r2 = 3.550, r3 = 3.940, r4 = 5.940, rk2 =30.000, rk3 =30.000, / # distance constraint number 4 &rst iat = 1, 1, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''', r1 = 0.870, r2 = 2.870, r3 = 3.810, r4 = 5.810, rk2 =30.000, rk3 =30.000, / # distance constraint number 5 &rst iat = 1, 1, iresid = 1, atnam(1)='H2''1',atnam(2)='H8', r1 = 0.840, r2 = 2.840, r3 = 2.960, r4 = 4.960, rk2 =30.000, rk3 =30.000, / # distance constraint number 6 &rst iat = 1, 1, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''', r1 = 0.330, r2 = 2.330, r3 = 3.130, r4 = 5.130, rk2 =30.000, rk3 =30.000, / # distance constraint number 7 &rst iat = 1, 1, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''', r1 = 0.330, r2 = 2.330, r3 = 2.570, r4 = 4.570, rk2 =30.000, rk3 =30.000, / # distance constraint number 8 &rst iat = 1, 1, iresid = 1, atnam(1)='H2''2',atnam(2)='H8', r1 = 2.520, r2 = 4.520, r3 = 6.160, r4 = 8.160, rk2 =30.000, rk3 =30.000, / # distance constraint number 9 &rst iat = 1, 1, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''', r1 = 0.740, r2 = 2.740, r3 = 3.760, r4 = 5.760, rk2 =30.000, rk3 =30.000, / # distance constraint number 10 &rst iat = 2, 1, iresid = 1, atnam(1)='H6',atnam(2)='H1''', r1 = 1.830, r2 = 3.830, r3 = 5.110, r4 = 7.110, rk2 =30.000, rk3 =30.000, / # distance constraint number 11 &rst iat = 2, 1, iresid = 1, atnam(1)='H6',atnam(2)='H8', r1 = 2.490, r2 = 4.490, r3 = 5.710, r4 = 7.710, rk2 =30.000, rk3 =30.000, / # distance constraint number 12 &rst iat = 2, 1, iresid = 1, atnam(1)='H6',atnam(2)='H3''', r1 = 1.510, r2 = 3.510, r3 = 3.920, r4 = 5.920, rk2 =30.000, rk3 =30.000, / # distance constraint number 13 &rst iat = 2, 1, iresid = 1, atnam(1)='H6',atnam(2)='H2''1', r1 = 0.740, r2 = 2.740, r3 = 2.920, r4 = 4.920, rk2 =30.000, rk3 =30.000, / # distance constraint number 14 &rst iat = 2, 1, iresid = 1, atnam(1)='H6',atnam(2)='H2''2', r1 = 0.820, r2 = 2.820, r3 = 3.120, r4 = 5.120, rk2 =30.000, rk3 =30.000, / # distance constraint number 15 &rst iat = 2, 2, iresid = 1, atnam(1)='H6',atnam(2)='H1''', r1 = 1.230, r2 = 3.230, r3 = 4.000, r4 = 6.000, rk2 =30.000, rk3 =30.000, / # distance constraint number 16 &rst iat = -1 , 10,ir6=1, igr1 = 48, 49, 50, r1 = 2.820, r2 = 4.820, r3 = 6.540, r4 = 8.540, rk2 =30.000, rk3 =30.000, / # distance constraint number 17 &rst iat = -1 , 13, igr1 = 48, 49, 50, r1 = 2.210, r2 = 4.210, r3 = 4.380, r4 = 6.380, rk2 =30.000, rk3 =30.000, / # distance constraint number 18 &rst iat = -1 , 26, igr1 = 48, 49, 50, r1 = 1.690, r2 = 3.690, r3 = 4.190, r4 = 6.190, rk2 =30.000, rk3 =30.000, / # distance constraint number 19 &rst iat = 2, 2, iresid = 1, atnam(1)='H3''',atnam(2)='H1''', r1 = 1.690, r2 = 3.690, r3 = 4.920, r4 = 6.920, rk2 =30.000, rk3 =30.000, / # distance constraint number 20 &rst iat = 2, 2, iresid = 1, atnam(1)='H3''',atnam(2)='H6', r1 = 1.340, r2 = 3.340, r3 = 4.100, r4 = 6.100, rk2 =30.000, rk3 =30.000, / # distance constraint number 21 &rst iat = 2, 2, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''', r1 = 1.140, r2 = 3.140, r3 = 3.890, r4 = 5.890, rk2 =30.000, rk3 =30.000, / # distance constraint number 22 &rst iat = 2, 2, iresid = 1, atnam(1)='H2''1',atnam(2)='H6', r1 = 0.080, r2 = 2.080, r3 = 2.190, r4 = 4.190, rk2 =30.000, rk3 =30.000, / # distance constraint number 23 &rst iat = 2, 2, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''', r1 = 0.310, r2 = 2.310, r3 = 2.650, r4 = 4.650, rk2 =30.000, rk3 =30.000, / # distance constraint number 24 &rst iat = 2, 2, iresid = 1, atnam(1)='H2''2',atnam(2)='H6', r1 = 1.360, r2 = 3.360, r3 = 4.650, r4 = 6.650, rk2 =30.000, rk3 =30.000, / # distance constraint number 25 &rst iat = 2, 2, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''', r1 = 0.700, r2 = 2.700, r3 = 3.360, r4 = 5.360, rk2 =30.000, rk3 =30.000, / # distance constraint number 26 &rst iat = 3, 2, iresid = 1, atnam(1)='H8',atnam(2)='H1''', r1 = 1.290, r2 = 3.290, r3 = 3.570, r4 = 5.570, rk2 =30.000, rk3 =30.000, / # distance constraint number 27 &rst iat = 3, 2, iresid = 1, atnam(1)='H8',atnam(2)='H3''', r1 = 1.820, r2 = 3.820, r3 = 5.200, r4 = 7.200, rk2 =30.000, rk3 =30.000, / # distance constraint number 28 &rst iat = 3, 2, iresid = 1, atnam(1)='H8',atnam(2)='H2''1', r1 = 1.680, r2 = 3.680, r3 = 4.430, r4 = 6.430, rk2 =30.000, rk3 =30.000, / # distance constraint number 29 &rst iat = 3, 3, iresid = 1, atnam(1)='H8',atnam(2)='H1''', r1 = 1.460, r2 = 3.460, r3 = 3.740, r4 = 5.740, rk2 =30.000, rk3 =30.000, / # distance constraint number 30 &rst iat = 3, 3, iresid = 1, atnam(1)='H3''',atnam(2)='H1''', r1 = 1.370, r2 = 3.370, r3 = 4.280, r4 = 6.280, rk2 =30.000, rk3 =30.000, / # distance constraint number 31 &rst iat = 3, 3, iresid = 1, atnam(1)='H3''',atnam(2)='H8', r1 = 1.340, r2 = 3.340, r3 = 3.850, r4 = 5.850, rk2 =30.000, rk3 =30.000, / # distance constraint number 32 &rst iat = 3, 3, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''', r1 = 1.260, r2 = 3.260, r3 = 4.540, r4 = 6.540, rk2 =30.000, rk3 =30.000, / # distance constraint number 33 &rst iat = 3, 3, iresid = 1, atnam(1)='H2''1',atnam(2)='H8', r1 = 0.370, r2 = 2.370, r3 = 2.660, r4 = 4.660, rk2 =30.000, rk3 =30.000, / # distance constraint number 34 &rst iat = 3, 3, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''', r1 = 0.550, r2 = 2.550, r3 = 2.900, r4 = 4.900, rk2 =30.000, rk3 =30.000, / # distance constraint number 35 &rst iat = 3, 3, iresid = 1, atnam(1)='H2''2',atnam(2)='H8', r1 = 1.390, r2 = 3.390, r3 = 4.280, r4 = 6.280, rk2 =30.000, rk3 =30.000, / # distance constraint number 36 &rst iat = 4, 3, iresid = 1, atnam(1)='H8',atnam(2)='H1''', r1 = 1.570, r2 = 3.570, r3 = 4.800, r4 = 6.800, rk2 =30.000, rk3 =30.000, / # distance constraint number 37 &rst iat = 4, 3, iresid = 1, atnam(1)='H8',atnam(2)='H3''', r1 = 1.330, r2 = 3.330, r3 = 4.290, r4 = 6.290, rk2 =30.000, rk3 =30.000, / # distance constraint number 38 &rst iat = 4, 3, iresid = 1, atnam(1)='H8',atnam(2)='H2''1', r1 = 1.020, r2 = 3.020, r3 = 3.410, r4 = 5.410, rk2 =30.000, rk3 =30.000, / # distance constraint number 39 &rst iat = 4, 4, iresid = 1, atnam(1)='H3''',atnam(2)='H8', r1 = 0.890, r2 = 2.890, r3 = 3.050, r4 = 5.050, rk2 =30.000, rk3 =30.000, / # distance constraint number 40 &rst iat = 5, 4, iresid = 1, atnam(1)='H6',atnam(2)='H8', r1 = 1.740, r2 = 3.740, r3 = 5.570, r4 = 7.570, rk2 =30.000, rk3 =30.000, / # distance constraint number 41 &rst iat = 5, 4, iresid = 1, atnam(1)='H6',atnam(2)='H3''', r1 = 0.950, r2 = 2.950, r3 = 3.360, r4 = 5.360, rk2 =30.000, rk3 =30.000, / # distance constraint number 42 &rst iat = -1 , 110, igr1 = 146, 147, 148, r1 = 1.650, r2 = 3.650, r3 = 3.800, r4 = 5.800, rk2 =30.000, rk3 =30.000, / # distance constraint number 43 &rst iat = -1 , 124, igr1 = 146, 147, 148, r1 = 1.320, r2 = 3.320, r3 = 3.570, r4 = 5.570, rk2 =30.000, rk3 =30.000, / # distance constraint number 44 &rst iat = -1 , 143, igr1 = 146, 147, 148, r1 = 0.810, r2 = 2.810, r3 = 2.910, r4 = 4.910, rk2 =30.000, rk3 =30.000, / # distance constraint number 45 &rst iat = 5, 5, iresid = 1, atnam(1)='H3''',atnam(2)='H6', r1 = 0.380, r2 = 2.380, r3 = 2.890, r4 = 4.890, rk2 =30.000, rk3 =30.000, / # distance constraint number 46 &rst iat = 6, 5, iresid = 1, atnam(1)='H8',atnam(2)='H6', r1 = 2.010, r2 = 4.010, r3 = 4.850, r4 = 6.850, rk2 =30.000, rk3 =30.000, / # distance constraint number 47 &rst iat = 175, -1 , igr2 = 146, 147, 148, r1 = 3.310, r2 = 5.310, r3 = 6.640, r4 = 8.640, rk2 =30.000, rk3 =30.000, / # distance constraint number 48 &rst iat = 6, 6, iresid = 1, atnam(1)='H8',atnam(2)='H1''', r1 = 1.430, r2 = 3.430, r3 = 3.690, r4 = 5.690, rk2 =30.000, rk3 =30.000, / # distance constraint number 49 &rst iat = 7, 6, iresid = 1, atnam(1)='H6',atnam(2)='H1''', r1 = 1.800, r2 = 3.800, r3 = 4.790, r4 = 6.790, rk2 =30.000, rk3 =30.000, / # distance constraint number 50 &rst iat = 7, 7, iresid = 1, atnam(1)='H6',atnam(2)='H1''', r1 = 1.100, r2 = 3.100, r3 = 3.660, r4 = 5.660, rk2 =30.000, rk3 =30.000, / # distance constraint number 51 &rst iat = 7, 6, iresid = 1, atnam(1)='H5',atnam(2)='H8', r1 = 1.580, r2 = 3.580, r3 = 4.080, r4 = 6.080, rk2 =30.000, rk3 =30.000, / # distance constraint number 52 &rst iat = 7, 7, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''', r1 = 0.600, r2 = 2.600, r3 = 3.600, r4 = 5.600, rk2 =30.000, rk3 =30.000, / # distance constraint number 53 &rst iat = 7, 7, iresid = 1, atnam(1)='H2''1',atnam(2)='H6', r1 = 0.370, r2 = 2.370, r3 = 2.620, r4 = 4.620, rk2 =30.000, rk3 =30.000, / # distance constraint number 54 &rst iat = 7, 7, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''', r1 = 0.000, r2 = 1.940, r3 = 2.360, r4 = 4.360, rk2 =30.000, rk3 =30.000, / # distance constraint number 55 &rst iat = 7, 7, iresid = 1, atnam(1)='H2''2',atnam(2)='H6', r1 = 0.380, r2 = 2.380, r3 = 3.900, r4 = 5.900, rk2 =30.000, rk3 =30.000, / # distance constraint number 56 &rst iat = 8, 7, iresid = 1, atnam(1)='H6',atnam(2)='H1''', r1 = 1.970, r2 = 3.970, r3 = 5.220, r4 = 7.220, rk2 =30.000, rk3 =30.000, / # distance constraint number 57 &rst iat = -1 , 208, igr1 = 244, 245, 246, r1 = 2.830, r2 = 4.830, r3 = 7.420, r4 = 9.420, rk2 =30.000, rk3 =30.000, / # distance constraint number 58 &rst iat = -1 , 211, igr1 = 244, 245, 246, r1 = 1.740, r2 = 3.740, r3 = 4.200, r4 = 6.200, rk2 =30.000, rk3 =30.000, / # distance constraint number 59 &rst iat = -1 , 213, igr1 = 244, 245, 246, r1 = 1.770, r2 = 3.770, r3 = 3.970, r4 = 5.970, rk2 =30.000, rk3 =30.000, / # distance constraint number 60 &rst iat = -1 , 238, igr1 = 244, 245, 246, r1 = 3.710, r2 = 5.710, r3 = 7.340, r4 = 9.340, rk2 =30.000, rk3 =30.000, / # distance constraint number 61 &rst iat = 8, 8, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''', r1 = 0.870, r2 = 2.870, r3 = 3.640, r4 = 5.640, rk2 =30.000, rk3 =30.000, / # distance constraint number 62 &rst iat = 9, 9, iresid = 1, atnam(1)='H6',atnam(2)='H1''', r1 = 1.100, r2 = 3.100, r3 = 3.560, r4 = 5.560, rk2 =30.000, rk3 =30.000, / # distance constraint number 63 &rst iat = 275, -1 , igr2 = 244, 245, 246, r1 = 2.160, r2 = 4.160, r3 = 4.640, r4 = 6.640, rk2 =30.000, rk3 =30.000, / # distance constraint number 64 &rst iat = 9, 8, iresid = 1, atnam(1)='H5',atnam(2)='H2''1', r1 = 0.960, r2 = 2.960, r3 = 3.860, r4 = 5.860, rk2 =30.000, rk3 =30.000, / # distance constraint number 65 &rst iat = 9, 9, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''', r1 = 0.690, r2 = 2.690, r3 = 4.060, r4 = 6.060, rk2 =30.000, rk3 =30.000, / # distance constraint number 66 &rst iat = 9, 9, iresid = 1, atnam(1)='H2''1',atnam(2)='H6', r1 = 0.180, r2 = 2.180, r3 = 2.370, r4 = 4.370, rk2 =30.000, rk3 =30.000, / # distance constraint number 67 &rst iat = 9, 9, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''', r1 = 0.110, r2 = 2.110, r3 = 2.380, r4 = 4.380, rk2 =30.000, rk3 =30.000, / # distance constraint number 68 &rst iat = 9, 9, iresid = 1, atnam(1)='H2''2',atnam(2)='H6', r1 = 1.120, r2 = 3.120, r3 = 4.280, r4 = 6.280, rk2 =30.000, rk3 =30.000, / # distance constraint number 69 &rst iat = 10, 10, iresid = 1, atnam(1)='H8',atnam(2)='H1''', r1 = 1.350, r2 = 3.350, r3 = 3.460, r4 = 5.460, rk2 =30.000, rk3 =30.000, / # distance constraint number 70 &rst iat = 10, 10, iresid = 1, atnam(1)='H3''',atnam(2)='H1''', r1 = 1.560, r2 = 3.560, r3 = 4.250, r4 = 6.250, rk2 =30.000, rk3 =30.000, / # distance constraint number 71 &rst iat = 10, 10, iresid = 1, atnam(1)='H3''',atnam(2)='H8', r1 = 0.860, r2 = 2.860, r3 = 3.060, r4 = 5.060, rk2 =30.000, rk3 =30.000, / # distance constraint number 72 &rst iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H8', r1 = 0.830, r2 = 2.830, r3 = 3.100, r4 = 5.100, rk2 =30.000, rk3 =30.000, / # distance constraint number 73 &rst iat = 11, 10, iresid = 1, atnam(1)='H8',atnam(2)='H1''', r1 = 1.340, r2 = 3.340, r3 = 3.980, r4 = 5.980, rk2 =30.000, rk3 =30.000, / # distance constraint number 74 &rst iat = 11, 10, iresid = 1, atnam(1)='H8',atnam(2)='H8', r1 = 1.820, r2 = 3.820, r3 = 4.980, r4 = 6.980, rk2 =30.000, rk3 =30.000, / # distance constraint number 75 &rst iat = 11, 11, iresid = 1, atnam(1)='H8',atnam(2)='H1''', r1 = 1.290, r2 = 3.290, r3 = 3.410, r4 = 5.410, rk2 =30.000, rk3 =30.000, / # distance constraint number 76 &rst iat = 11, 9, iresid = 1, atnam(1)='H2',atnam(2)='H1''', r1 = 1.650, r2 = 3.650, r3 = 4.050, r4 = 6.050, rk2 =30.000, rk3 =30.000, / # distance constraint number 77 &rst iat = 11, 11, iresid = 1, atnam(1)='H2',atnam(2)='H1''', r1 = 2.180, r2 = 4.180, r3 = 4.930, r4 = 6.930, rk2 =30.000, rk3 =30.000, / # distance constraint number 78 &rst iat = 11, 11, iresid = 1, atnam(1)='H3''',atnam(2)='H1''', r1 = 1.760, r2 = 3.760, r3 = 4.870, r4 = 6.870, rk2 =30.000, rk3 =30.000, / # distance constraint number 79 &rst iat = 11, 11, iresid = 1, atnam(1)='H3''',atnam(2)='H8', r1 = 0.580, r2 = 2.580, r3 = 3.080, r4 = 5.080, rk2 =30.000, rk3 =30.000, / # distance constraint number 80 &rst iat = 12, 11, iresid = 1, atnam(1)='H1''',atnam(2)='H2', r1 = 1.110, r2 = 3.110, r3 = 3.260, r4 = 5.260, rk2 =30.000, rk3 =30.000, / # distance constraint number 81 &rst iat = 12, 11, iresid = 1, atnam(1)='H8',atnam(2)='H1''', r1 = 1.620, r2 = 3.620, r3 = 4.310, r4 = 6.310, rk2 =30.000, rk3 =30.000, / # distance constraint number 82 &rst iat = 12, 11, iresid = 1, atnam(1)='H8',atnam(2)='H8', r1 = 2.390, r2 = 4.390, r3 = 5.660, r4 = 7.660, rk2 =30.000, rk3 =30.000, / # distance constraint number 83 &rst iat = 12, 11, iresid = 1, atnam(1)='H8',atnam(2)='H2', r1 = 2.550, r2 = 4.550, r3 = 5.480, r4 = 7.480, rk2 =30.000, rk3 =30.000, / # distance constraint number 84 &rst iat = 12, 11, iresid = 1, atnam(1)='H8',atnam(2)='H3''', r1 = 1.230, r2 = 3.230, r3 = 4.040, r4 = 6.040, rk2 =30.000, rk3 =30.000, / # distance constraint number 85 &rst iat = 12, 12, iresid = 1, atnam(1)='H8',atnam(2)='H1''', r1 = 1.380, r2 = 3.380, r3 = 3.490, r4 = 5.490, rk2 =30.000, rk3 =30.000, / # distance constraint number 86 &rst iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H1''', r1 = 1.250, r2 = 3.250, r3 = 3.610, r4 = 5.610, rk2 =30.000, rk3 =30.000, / # distance constraint number 87 &rst iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H8', r1 = 0.810, r2 = 2.810, r3 = 3.070, r4 = 5.070, rk2 =30.000, rk3 =30.000, / # distance constraint number 88 &rst iat = 13, 12, iresid = 1, atnam(1)='H6',atnam(2)='H1''', r1 = 1.500, r2 = 3.500, r3 = 4.740, r4 = 6.740, rk2 =30.000, rk3 =30.000, / # distance constraint number 89 &rst iat = 13, 12, iresid = 1, atnam(1)='H5',atnam(2)='H8', r1 = 2.140, r2 = 4.140, r3 = 4.510, r4 = 6.510, rk2 =30.000, rk3 =30.000, / # distance constraint number 90 &rst iat = 14, 13, iresid = 1, atnam(1)='H8',atnam(2)='H6', r1 = 2.070, r2 = 4.070, r3 = 5.480, r4 = 7.480, rk2 =30.000, rk3 =30.000, / # distance constraint number 91 &rst iat = 14, 14, iresid = 1, atnam(1)='H8',atnam(2)='H1''', r1 = 1.330, r2 = 3.330, r3 = 3.460, r4 = 5.460, rk2 =30.000, rk3 =30.000, / # distance constraint number 92 &rst iat = 14, 14, iresid = 1, atnam(1)='H3''',atnam(2)='H1''', r1 = 1.330, r2 = 3.330, r3 = 4.000, r4 = 6.000, rk2 =30.000, rk3 =30.000, / # distance constraint number 93 &rst iat = 14, 14, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''', r1 = 0.550, r2 = 2.550, r3 = 2.700, r4 = 4.700, rk2 =30.000, rk3 =30.000, / # distance constraint number 94 &rst iat = 15, 14, iresid = 1, atnam(1)='H1''',atnam(2)='H2''1', r1 = 1.430, r2 = 3.430, r3 = 3.690, r4 = 5.690, rk2 =30.000, rk3 =30.000, / # distance constraint number 95 &rst iat = 15, 14, iresid = 1, atnam(1)='H6',atnam(2)='H8', r1 = 2.160, r2 = 4.160, r3 = 5.140, r4 = 7.140, rk2 =30.000, rk3 =30.000, / # distance constraint number 96 &rst iat = 15, 14, iresid = 1, atnam(1)='H6',atnam(2)='H2''1', r1 = 0.290, r2 = 2.290, r3 = 2.540, r4 = 4.540, rk2 =30.000, rk3 =30.000, / # distance constraint number 97 &rst iat = 15, 14, iresid = 1, atnam(1)='H5',atnam(2)='H8', r1 = 1.500, r2 = 3.500, r3 = 3.740, r4 = 5.740, rk2 =30.000, rk3 =30.000, / # distance constraint number 98 &rst iat = 15, 14, iresid = 1, atnam(1)='H5',atnam(2)='H2''1', r1 = 1.680, r2 = 3.680, r3 = 5.360, r4 = 7.360, rk2 =30.000, rk3 =30.000, / # distance constraint number 99 &rst iat = 15, 15, iresid = 1, atnam(1)='H3''',atnam(2)='H1''', r1 = 1.540, r2 = 3.540, r3 = 4.180, r4 = 6.180, rk2 =30.000, rk3 =30.000, / # distance constraint number 100 &rst iat = 15, 15, iresid = 1, atnam(1)='H3''',atnam(2)='H6', r1 = 0.450, r2 = 2.450, r3 = 2.590, r4 = 4.590, rk2 =30.000, rk3 =30.000, / # distance constraint number 101 &rst iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''', r1 = 0.600, r2 = 2.600, r3 = 2.790, r4 = 4.790, rk2 =30.000, rk3 =30.000, / # distance constraint number 102 &rst iat = 16, 15, iresid = 1, atnam(1)='H1''',atnam(2)='H2''1', r1 = 1.580, r2 = 3.580, r3 = 3.950, r4 = 5.950, rk2 =30.000, rk3 =30.000, / # distance constraint number 103 &rst iat = 16, 15, iresid = 1, atnam(1)='H6',atnam(2)='H1''', r1 = 1.750, r2 = 3.750, r3 = 4.520, r4 = 6.520, rk2 =30.000, rk3 =30.000, / # distance constraint number 104 &rst iat = 16, 16, iresid = 1, atnam(1)='H6',atnam(2)='H1''', r1 = 1.440, r2 = 3.440, r3 = 3.700, r4 = 5.700, rk2 =30.000, rk3 =30.000, / # distance constraint number 105 &rst iat = 16, 15, iresid = 1, atnam(1)='H5',atnam(2)='H6', r1 = 1.500, r2 = 3.500, r3 = 3.770, r4 = 5.770, rk2 =30.000, rk3 =30.000, / # distance constraint number 106 &rst iat = 16, 15, iresid = 1, atnam(1)='H5',atnam(2)='H2''1', r1 = 1.240, r2 = 3.240, r3 = 3.840, r4 = 5.840, rk2 =30.000, rk3 =30.000, / # distance constraint number 107 &rst iat = 16, 16, iresid = 1, atnam(1)='H3''',atnam(2)='H1''', r1 = 1.170, r2 = 3.170, r3 = 3.960, r4 = 5.960, rk2 =30.000, rk3 =30.000, / # distance constraint number 108 &rst iat = 16, 16, iresid = 1, atnam(1)='H3''',atnam(2)='H6', r1 = 0.310, r2 = 2.310, r3 = 2.450, r4 = 4.450, rk2 =30.000, rk3 =30.000, / # distance constraint number 109 &rst iat = 16, 16, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''', r1 = 0.460, r2 = 2.460, r3 = 2.650, r4 = 4.650, rk2 =30.000, rk3 =30.000, / # distance constraint number 110 &rst iat = 17, 16, iresid = 1, atnam(1)='H1''',atnam(2)='H2''1', r1 = 1.510, r2 = 3.510, r3 = 4.290, r4 = 6.290, rk2 =30.000, rk3 =30.000, / # distance constraint number 111 &rst iat = 17, 16, iresid = 1, atnam(1)='H8',atnam(2)='H1''', r1 = 1.880, r2 = 3.880, r3 = 5.470, r4 = 7.470, rk2 =30.000, rk3 =30.000, / # distance constraint number 112 &rst iat = 17, 16, iresid = 1, atnam(1)='H8',atnam(2)='H3''', r1 = 0.550, r2 = 2.550, r3 = 2.670, r4 = 4.670, rk2 =30.000, rk3 =30.000, / # distance constraint number 113 &rst iat = 17, 16, iresid = 1, atnam(1)='H8',atnam(2)='H2''1', r1 = 0.130, r2 = 2.130, r3 = 2.340, r4 = 4.340, rk2 =30.000, rk3 =30.000, / # distance constraint number 114 &rst iat = 17, 17, iresid = 1, atnam(1)='H8',atnam(2)='H1''', r1 = 1.330, r2 = 3.330, r3 = 3.530, r4 = 5.530, rk2 =30.000, rk3 =30.000, / # distance constraint number 115 &rst iat = 17, 17, iresid = 1, atnam(1)='H2',atnam(2)='H1''', r1 = 1.710, r2 = 3.710, r3 = 4.100, r4 = 6.100, rk2 =30.000, rk3 =30.000, / # distance constraint number 116 &rst iat = 17, 17, iresid = 1, atnam(1)='H3''',atnam(2)='H1''', r1 = 1.570, r2 = 3.570, r3 = 4.360, r4 = 6.360, rk2 =30.000, rk3 =30.000, / # distance constraint number 117 &rst iat = 17, 17, iresid = 1, atnam(1)='H3''',atnam(2)='H8', r1 = 0.370, r2 = 2.370, r3 = 2.520, r4 = 4.520, rk2 =30.000, rk3 =30.000, / # distance constraint number 118 &rst iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''', r1 = 0.560, r2 = 2.560, r3 = 2.860, r4 = 4.860, rk2 =30.000, rk3 =30.000, / # distance constraint number 119 &rst iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H8', r1 = 0.790, r2 = 2.790, r3 = 3.160, r4 = 5.160, rk2 =30.000, rk3 =30.000, / # distance constraint number 120 &rst iat = 18, 17, iresid = 1, atnam(1)='H1''',atnam(2)='H2', r1 = 1.860, r2 = 3.860, r3 = 4.380, r4 = 6.380, rk2 =30.000, rk3 =30.000, / # distance constraint number 121 &rst iat = 18, 17, iresid = 1, atnam(1)='H6',atnam(2)='H1''', r1 = 2.320, r2 = 4.320, r3 = 5.480, r4 = 7.480, rk2 =30.000, rk3 =30.000, / # distance constraint number 122 &rst iat = 18, 17, iresid = 1, atnam(1)='H6',atnam(2)='H8', r1 = 2.360, r2 = 4.360, r3 = 5.640, r4 = 7.640, rk2 =30.000, rk3 =30.000, / # distance constraint number 123 &rst iat = 18, 17, iresid = 1, atnam(1)='H6',atnam(2)='H3''', r1 = 1.120, r2 = 3.120, r3 = 3.760, r4 = 5.760, rk2 =30.000, rk3 =30.000, / # distance constraint number 124 &rst iat = 18, 18, iresid = 1, atnam(1)='H6',atnam(2)='H1''', r1 = 1.460, r2 = 3.460, r3 = 3.760, r4 = 5.760, rk2 =30.000, rk3 =30.000, / # distance constraint number 125 &rst iat = 18, 17, iresid = 1, atnam(1)='H5',atnam(2)='H8', r1 = 1.750, r2 = 3.750, r3 = 4.340, r4 = 6.340, rk2 =30.000, rk3 =30.000, / # distance constraint number 126 &rst iat = 18, 18, iresid = 1, atnam(1)='H5',atnam(2)='H6', r1 = 0.460, r2 = 2.460, r3 = 2.570, r4 = 4.570, rk2 =30.000, rk3 =30.000, / # distance constraint number 127 &rst iat = 18, 18, iresid = 1, atnam(1)='H3''',atnam(2)='H1''', r1 = 1.060, r2 = 3.060, r3 = 3.360, r4 = 5.360, rk2 =30.000, rk3 =30.000, / # distance constraint number 128 &rst iat = 18, 18, iresid = 1, atnam(1)='H3''',atnam(2)='H5', r1 = 2.320, r2 = 4.320, r3 = 6.090, r4 = 8.090, rk2 =30.000, rk3 =30.000, / # distance constraint number 129 &rst iat = 18, 18, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''', r1 = 0.870, r2 = 2.870, r3 = 3.130, r4 = 5.130, rk2 =30.000, rk3 =30.000, / # distance constraint number 130 &rst iat = 18, 18, iresid = 1, atnam(1)='H2''1',atnam(2)='H6', r1 = 0.880, r2 = 2.880, r3 = 3.120, r4 = 5.120, rk2 =30.000, rk3 =30.000, / # distance constraint number 131 &rst iat = 1, 1, iresid = 1, atnam(1)='H4''',atnam(2)='H1''', r1 = 1.250, r2 = 3.250, r3 = 3.500, r4 = 5.500, rk2 =30.000, rk3 =30.000, / # distance constraint number 132 &rst iat = 1, 1, iresid = 1, atnam(1)='H4''',atnam(2)='H8', r1 = 2.240, r2 = 4.240, r3 = 5.640, r4 = 7.640, rk2 =30.000, rk3 =30.000, / # distance constraint number 133 &rst iat = 1, 1, iresid = 1, atnam(1)='H4''',atnam(2)='H3''', r1 = 0.870, r2 = 2.870, r3 = 3.170, r4 = 5.170, rk2 =30.000, rk3 =30.000, / # distance constraint number 134 &rst iat = 1, 1, iresid = 1, atnam(1)='H4''',atnam(2)='H2''2', r1 = 1.550, r2 = 3.550, r3 = 4.160, r4 = 6.160, rk2 =30.000, rk3 =30.000, / # distance constraint number 135 &rst iat = 2, 2, iresid = 1, atnam(1)='H4''',atnam(2)='H1''', r1 = 0.830, r2 = 2.830, r3 = 3.030, r4 = 5.030, rk2 =30.000, rk3 =30.000, / # distance constraint number 136 &rst iat = 2, 2, iresid = 1, atnam(1)='H4''',atnam(2)='H6', r1 = 1.540, r2 = 3.540, r3 = 4.200, r4 = 6.200, rk2 =30.000, rk3 =30.000, / # distance constraint number 137 &rst iat = 2, 2, iresid = 1, atnam(1)='H4''',atnam(2)='H3''', r1 = 0.690, r2 = 2.690, r3 = 3.010, r4 = 5.010, rk2 =30.000, rk3 =30.000, / # distance constraint number 138 &rst iat = 2, 2, iresid = 1, atnam(1)='H4''',atnam(2)='H2''1', r1 = 1.640, r2 = 3.640, r3 = 4.300, r4 = 6.300, rk2 =30.000, rk3 =30.000, / # distance constraint number 139 &rst iat = 1, 1, iresid = 1, atnam(1)='H2',atnam(2)='H1''', r1 = 2.090, r2 = 4.090, r3 = 5.190, r4 = 7.190, rk2 =30.000, rk3 =30.000, / # distance constraint number 140 &rst iat = 1, 2, iresid = 1, atnam(1)='H2',atnam(2)='H1''', r1 = 2.190, r2 = 4.190, r3 = 4.530, r4 = 6.530, rk2 =30.000, rk3 =30.000, / # distance constraint number 141 &rst iat = 22, -1 , igr2 = 48, 49, 50, r1 = 2.640, r2 = 4.640, r3 = 5.440, r4 = 7.440, rk2 =30.000, rk3 =30.000, / # distance constraint number 142 &rst iat = 1, 17, iresid = 1, atnam(1)='H2',atnam(2)='H2', r1 = 2.230, r2 = 4.230, r3 = 4.540, r4 = 6.540, rk2 =30.000, rk3 =30.000, / # distance constraint number 143 &rst iat = 1, 18, iresid = 1, atnam(1)='H2',atnam(2)='H1''', r1 = 2.710, r2 = 4.710, r3 = 5.600, r4 = 7.600, rk2 =30.000, rk3 =30.000, / # distance constraint number 144 &rst iat = 3, 3, iresid = 1, atnam(1)='H4''',atnam(2)='H1''', r1 = 0.880, r2 = 2.880, r3 = 3.260, r4 = 5.260, rk2 =30.000, rk3 =30.000, / # distance constraint number 145 &rst iat = 3, 3, iresid = 1, atnam(1)='H4''',atnam(2)='H8', r1 = 1.610, r2 = 3.610, r3 = 4.110, r4 = 6.110, rk2 =30.000, rk3 =30.000, / # distance constraint number 146 &rst iat = 3, 3, iresid = 1, atnam(1)='H4''',atnam(2)='H3''', r1 = 0.920, r2 = 2.920, r3 = 3.200, r4 = 5.200, rk2 =30.000, rk3 =30.000, / # distance constraint number 147 &rst iat = 3, 3, iresid = 1, atnam(1)='H4''',atnam(2)='H2''1', r1 = 1.270, r2 = 3.270, r3 = 4.570, r4 = 6.570, rk2 =30.000, rk3 =30.000, / #================================================================= # distance constraint number 151 &rst iat = 4, 4, iresid = 1, atnam(1)='H1''',atnam(2)='H8', r1 = 1.230, r2 = 3.230, r3 = 3.960, r4 = 5.960, rk2 =30.000, rk3 =30.000, / # distance constraint number 152 &rst iat = 4, 4, iresid = 1, atnam(1)='H1''',atnam(2)='H3''', r1 = 1.650, r2 = 3.650, r3 = 4.380, r4 = 6.380, rk2 =30.000, rk3 =30.000, / # distance constraint number 153 &rst iat = 4, 5, iresid = 1, atnam(1)='H1''',atnam(2)='H6', r1 = 1.500, r2 = 3.500, r3 = 4.570, r4 = 6.570, rk2 =30.000, rk3 =30.000, / # distance constraint number 154 &rst iat = 107, -1 , igr2 = 146, 147, 148, r1 = 2.840, r2 = 4.840, r3 = 5.810, r4 = 7.810, rk2 =30.000, rk3 =30.000, / # distance constraint number 155 &rst iat = 5, 5, iresid = 1, atnam(1)='H1''',atnam(2)='H6', r1 = 1.140, r2 = 3.140, r3 = 3.370, r4 = 5.370, rk2 =30.000, rk3 =30.000, / # distance constraint number 156 &rst iat = 140, -1 , igr2 = 146, 147, 148, r1 = 3.080, r2 = 5.080, r3 = 6.410, r4 = 8.410, rk2 =30.000, rk3 =30.000, / # distance constraint number 157 &rst iat = 5, 5, iresid = 1, atnam(1)='H1''',atnam(2)='H3''', r1 = 2.440, r2 = 4.440, r3 = 5.600, r4 = 7.600, rk2 =30.000, rk3 =30.000, / # distance constraint number 158 &rst iat = 5, 6, iresid = 1, atnam(1)='H1''',atnam(2)='H8', r1 = 2.240, r2 = 4.240, r3 = 5.430, r4 = 7.430, rk2 =30.000, rk3 =30.000, / # distance constraint number 159 &rst iat = 6, 6, iresid = 1, atnam(1)='H4''',atnam(2)='H1''', r1 = 1.070, r2 = 3.070, r3 = 3.410, r4 = 5.410, rk2 =30.000, rk3 =30.000, / # distance constraint number 160 &rst iat = 6, 6, iresid = 1, atnam(1)='H4''',atnam(2)='H8', r1 = 1.670, r2 = 3.670, r3 = 4.440, r4 = 6.440, rk2 =30.000, rk3 =30.000, / # distance constraint number 161 &rst iat = 7, 7, iresid = 1, atnam(1)='H4''',atnam(2)='H1''', r1 = 0.880, r2 = 2.880, r3 = 3.120, r4 = 5.120, rk2 =30.000, rk3 =30.000, / # distance constraint number 162 &rst iat = 7, 7, iresid = 1, atnam(1)='H4''',atnam(2)='H2''1', r1 = 0.780, r2 = 2.780, r3 = 3.400, r4 = 5.400, rk2 =30.000, rk3 =30.000, / # distance constraint number 163 &rst iat = 6, 7, iresid = 1, atnam(1)='H3''',atnam(2)='H6', r1 = 1.590, r2 = 3.590, r3 = 4.860, r4 = 6.860, rk2 =30.000, rk3 =30.000, / # distance constraint number 164 &rst iat = 6, 6, iresid = 1, atnam(1)='H3''',atnam(2)='H4''', r1 = 1.200, r2 = 3.200, r3 = 3.730, r4 = 5.730, rk2 =30.000, rk3 =30.000, / # distance constraint number 165 &rst iat = 7, 7, iresid = 1, atnam(1)='H3''',atnam(2)='H1''', r1 = 1.710, r2 = 3.710, r3 = 4.680, r4 = 6.680, rk2 =30.000, rk3 =30.000, / # distance constraint number 166 &rst iat = 7, 7, iresid = 1, atnam(1)='H3''',atnam(2)='H2''1', r1 = 0.350, r2 = 2.350, r3 = 2.590, r4 = 4.590, rk2 =30.000, rk3 =30.000, / # distance constraint number 167 &rst iat = 7, 7, iresid = 1, atnam(1)='H3''',atnam(2)='H2''2', r1 = 0.880, r2 = 2.880, r3 = 3.520, r4 = 5.520, rk2 =30.000, rk3 =30.000, / # distance constraint number 168 &rst iat = 7, 8, iresid = 1, atnam(1)='H3''',atnam(2)='H6', r1 = 1.370, r2 = 3.370, r3 = 4.470, r4 = 6.470, rk2 =30.000, rk3 =30.000, / # distance constraint number 169 &rst iat = 222, -1 , igr2 = 244, 245, 246, r1 = 1.560, r2 = 3.560, r3 = 3.900, r4 = 5.900, rk2 =30.000, rk3 =30.000, / # distance constraint number 170 &rst iat = 8, 8, iresid = 1, atnam(1)='H4''',atnam(2)='H1''', r1 = 0.680, r2 = 2.680, r3 = 2.990, r4 = 4.990, rk2 =30.000, rk3 =30.000, / # distance constraint number 171 &rst iat = 8, 8, iresid = 1, atnam(1)='H3''',atnam(2)='H1''', r1 = 1.510, r2 = 3.510, r3 = 4.650, r4 = 6.650, rk2 =30.000, rk3 =30.000, / # distance constraint number 172 &rst iat = 8, 8, iresid = 1, atnam(1)='H3''',atnam(2)='H2''1', r1 = 0.470, r2 = 2.470, r3 = 2.740, r4 = 4.740, rk2 =30.000, rk3 =30.000, / # distance constraint number 173 &rst iat = 9, 9, iresid = 1, atnam(1)='H4''',atnam(2)='H1''', r1 = 0.840, r2 = 2.840, r3 = 3.080, r4 = 5.080, rk2 =30.000, rk3 =30.000, / # distance constraint number 174 &rst iat = 9, 9, iresid = 1, atnam(1)='H4''',atnam(2)='H2''1', r1 = 1.490, r2 = 3.490, r3 = 4.850, r4 = 6.850, rk2 =30.000, rk3 =30.000, / # distance constraint number 175 &rst iat = 9, 9, iresid = 1, atnam(1)='H4''',atnam(2)='H2''2', r1 = 0.980, r2 = 2.980, r3 = 3.410, r4 = 5.410, rk2 =30.000, rk3 =30.000, / # distance constraint number 176 &rst iat = 9, 9, iresid = 1, atnam(1)='H3''',atnam(2)='H1''', r1 = 1.300, r2 = 3.300, r3 = 4.450, r4 = 6.450, rk2 =30.000, rk3 =30.000, / # distance constraint number 177 &rst iat = 9, 9, iresid = 1, atnam(1)='H3''',atnam(2)='H2''1', r1 = 0.390, r2 = 2.390, r3 = 2.680, r4 = 4.680, rk2 =30.000, rk3 =30.000, / # distance constraint number 178 &rst iat = 9, 9, iresid = 1, atnam(1)='H3''',atnam(2)='H2''2', r1 = 1.090, r2 = 3.090, r3 = 3.850, r4 = 5.850, rk2 =30.000, rk3 =30.000, / # distance constraint number 179 &rst iat = 10, 10, iresid = 1, atnam(1)='H4''',atnam(2)='H1''', r1 = 1.240, r2 = 3.240, r3 = 3.480, r4 = 5.480, rk2 =30.000, rk3 =30.000, / # distance constraint number 180 &rst iat = 10, 10, iresid = 1, atnam(1)='H4''',atnam(2)='H8', r1 = 1.580, r2 = 3.580, r3 = 4.100, r4 = 6.100, rk2 =30.000, rk3 =30.000, / # distance constraint number 181 &rst iat = 11, 11, iresid = 1, atnam(1)='H4''',atnam(2)='H1''', r1 = 1.270, r2 = 3.270, r3 = 3.590, r4 = 5.590, rk2 =30.000, rk3 =30.000, / # distance constraint number 182 &rst iat = 11, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''', r1 = 1.750, r2 = 3.750, r3 = 4.450, r4 = 6.450, rk2 =30.000, rk3 =30.000, / # distance constraint number 183 &rst iat = 11, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H8', r1 = 0.360, r2 = 2.360, r3 = 2.680, r4 = 4.680, rk2 =30.000, rk3 =30.000, / # distance constraint number 184 &rst iat = 13, 13, iresid = 1, atnam(1)='H1''',atnam(2)='H6', r1 = 0.500, r2 = 2.500, r3 = 3.680, r4 = 5.680, rk2 =30.000, rk3 =30.000, / # distance constraint number 185 &rst iat = 13, 14, iresid = 1, atnam(1)='H1''',atnam(2)='H8', r1 = 1.940, r2 = 3.940, r3 = 4.850, r4 = 6.850, rk2 =30.000, rk3 =30.000, / # distance constraint number 186 &rst iat = 12, 13, iresid = 1, atnam(1)='H2''1',atnam(2)='H5', r1 = 1.080, r2 = 3.080, r3 = 3.610, r4 = 5.610, rk2 =30.000, rk3 =30.000, / # distance constraint number 187 &rst iat = 13, 14, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''', r1 = 1.400, r2 = 3.400, r3 = 3.760, r4 = 5.760, rk2 =30.000, rk3 =30.000, / # distance constraint number 188 &rst iat = 14, 14, iresid = 1, atnam(1)='H4''',atnam(2)='H1''', r1 = 1.260, r2 = 3.260, r3 = 3.720, r4 = 5.720, rk2 =30.000, rk3 =30.000, / # distance constraint number 189 &rst iat = 15, 15, iresid = 1, atnam(1)='H4''',atnam(2)='H1''', r1 = 1.080, r2 = 3.080, r3 = 3.380, r4 = 5.380, rk2 =30.000, rk3 =30.000, / # distance constraint number 190 &rst iat = 15, 15, iresid = 1, atnam(1)='H4''',atnam(2)='H6', r1 = 0.920, r2 = 2.920, r3 = 3.410, r4 = 5.410, rk2 =30.000, rk3 =30.000, / # distance constraint number 191 &rst iat = 17, 17, iresid = 1, atnam(1)='H4''',atnam(2)='H1''', r1 = 1.090, r2 = 3.090, r3 = 3.340, r4 = 5.340, rk2 =30.000, rk3 =30.000, / # distance constraint number 192 &rst iat = 17, 17, iresid = 1, atnam(1)='H4''',atnam(2)='H8', r1 = 1.460, r2 = 3.460, r3 = 4.060, r4 = 6.060, rk2 =30.000, rk3 =30.000, / # distance constraint number 193 &rst iat = 14, 5, iresid = 1, atnam(1)='H2',atnam(2)='H1''', r1 = 2.330, r2 = 4.330, r3 = 5.220, r4 = 7.220, rk2 =30.000, rk3 =30.000, / # distance constraint number 194 &rst iat = 8, 9, iresid = 1, atnam(1)='H2''2',atnam(2)='H5', r1 = 1.660, r2 = 3.660, r3 = 4.820, r4 = 6.820, rk2 =30.000, rk3 =30.000, / #Semi Qualitative rst 250ms ======================================== # distance constraint number 1 &rst iat = 8, 11, iresid = 1, atnam(1)='H1''',atnam(2)='H2', r1 = 3.00, r2 = 4.00, r3 = 6.00, r4 = 8.00, rk2 =30.000, rk3 =30.000, / # distance constraint number 2 &rst iat = 14, 15, iresid = 1, atnam(1)='H2',atnam(2)='H6', r1 = 4.00, r2 = 5.00, r3 = 7.00, r4 = 9.00, rk2 =30.000, rk3 =30.000, / # distance constraint number 3 &rst iat = 15, 15, iresid = 1, atnam(1)='H1''',atnam(2)='H6', r1 = 2.00, r2 = 3.00, r3 = 4.00, r4 = 5.00, rk2 =30.000, rk3 =30.000, / # distance constraint number 4 &rst iat = 2, 17, iresid = 1, atnam(1)='H6',atnam(2)='H2', r1 = 3.50, r2 = 4.50, r3 = 6.00, r4 = 7.00, rk2 =30.000, rk3 =30.000, / #150ms============================================================== # distance constraint number 1 &rst iat = 2, 3, iresid = 1, atnam(1)='H2''2',atnam(2)='H8', r1 = 2.00, r2 = 2.50, r3 = 4.50, r4 = 5.00, rk2 =30.000, rk3 =30.000, / #================================================================== #Borano rst BH3-T5H6 distance constraint number 1 &rst iat = 143, -1 , igr2 = 194, 195, 196, r1 = 2.00, r2 = 3.00, r3 = 6.00, r4 = 7.00, rk2 =30.000, rk3 =30.000, / #Borano rst BH3-G6H8 distance constraint number 2 &rst iat = 175, -1 , igr2 = 194, 195, 196, r1 = 1.00, r2 = 2.0, r3 = 4.5, r4 = 5.50, rk2 =30.000, rk3 =30.000, / #Borano rst BH3-G6H3' distance constraint number 3 &rst iat = 189, -1 , igr2 = 194, 195, 196, r1 = 1.00, r2 = 2.00, r3 = 4.50, r4 = 5.50, rk2 =30.000, rk3 =30.000, / #Borano rst BH3-T5H4' distance constraint number 4 &rst iat = 137, -1 , igr2 = 194, 195, 196, r1 = 3.00, r2 = 4.0, r3 = 6.4, r4 = 7.40, rk2 =30.000, rk3 =30.000, / # G-C base pairs: 3-16,4-15,6-13,12-7,10-9: &rst iat = 3, 16, 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 = 3, 16, 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 = 3, 16, 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 = 4, 15, 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 = 4, 15, 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 = 4, 15, 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 = 12, 7, 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 = 12, 7, 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 = 12, 7, 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 = 10, 9, 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 = 10, 9, 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 = 10, 9, 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: 1-18,17-2,11-8: &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 = 11, 8, 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 = 11, 8, 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 = 14, 5, 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 = 14, 5, 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, / #BPS IMINO RSTS # distance constraint number 1 &rst iat = 4, 5, iresid = 1, atnam(1)='H1',atnam(2)='H3', r1 = 1.50, r2 = 2.00, r3 = 5.00, r4 = 6.00, rk2 =30.000, rk3 =30.000, / # distance constraint number 2 &rst iat = 8, 12, iresid = 1, atnam(1)='H3',atnam(2)='H1', r1 = 1.50, r2 = 2.00, r3 = 5.00, r4 = 6.00, rk2 =30.000, rk3 =30.000, / # distance constraint number 3 &rst iat = 6, 12, iresid = 1, atnam(1)='H1',atnam(2)='H1', r1 = 0.50, r2 = 2.00, r3 = 5.00, r4 = 6.00, rk2 =30.000, rk3 =30.000, / # distance constraint number 4 &rst iat = 3, 4, iresid = 1, atnam(1)='H1',atnam(2)='H1', r1 = 0.50, r2 = 2.00, r3 = 5.00, r4 = 6.00, rk2 =30.000, rk3 =30.000, / # distance constraint number 5 &rst iat = 5, 6, iresid = 1, atnam(1)='H3',atnam(2)='H1', r1 = 0.50, r2 = 2.00, r3 = 5.00, r4 = 6.00, rk2 =30.000, rk3 =30.000, / # distance constraint number 6 &rst iat = 12, 7, iresid = 1, atnam(1)='H1',atnam(2)='H41', r1 = 0.50, r2 = 2.00, r3 = 5.00, r4 = 6.00, rk2 =30.000, rk3 =30.000, / # distance constraint number 7 &rst iat = 12, 7, iresid = 1, atnam(1)='H1',atnam(2)='H42', r1 = 0.50, r2 = 2.00, r3 = 5.00, r4 = 6.00, rk2 =30.000, rk3 =30.000, / # distance constraint number 8 &rst iat = 4, 15, iresid = 1, atnam(1)='H1',atnam(2)='H41', r1 = 0.50, r2 = 2.00, r3 = 5.00, r4 = 6.00, rk2 =30.000, rk3 =30.000, / # distance constraint number 9 &rst iat = 4, 15, iresid = 1, atnam(1)='H1',atnam(2)='H42', r1 = 0.50, r2 = 2.00, r3 = 5.00, r4 = 6.00, rk2 =30.000, rk3 =30.000, / # distance constraint number 10 &rst iat = 6, 13, iresid = 1, atnam(1)='H1',atnam(2)='H41', r1 = 0.50, r2 = 2.00, r3 = 5.00, r4 = 6.00, rk2 =30.000, rk3 =30.000, / # distance constraint number 11 &rst iat = 6, 13, iresid = 1, atnam(1)='H1',atnam(2)='H42', r1 = 0.50, r2 = 2.00, r3 = 5.00, r4 = 6.00, rk2 =30.000, rk3 =30.000, / # distance constraint number 12 &rst iat = 3, 16, iresid = 1, atnam(1)='H1',atnam(2)='H41', r1 = 0.50, r2 = 2.00, r3 = 5.00, r4 = 6.00, rk2 =30.000, rk3 =30.000, / # distance constraint number 13 &rst iat = 3, 16, iresid = 1, atnam(1)='H1',atnam(2)='H42', r1 = 0.50, r2 = 2.00, r3 = 5.00, r4 = 6.00, rk2 =30.000, rk3 =30.000, / # distance constraint number 14 &rst iat = 8, 11, iresid = 1, atnam(1)='H3',atnam(2)='H2', r1 = 0.50, r2 = 2.00, r3 = 5.00, r4 = 6.00, rk2 =30.000, rk3 =30.000, / #======================================================== #MAYBE NOISE - DO NOT TRY 1st ROUND # distance constraint number 15 # &rst iat = 12, 11, iresid = 1, atnam(1)='H1',atnam(2)='H2', # r1 = 0.50, r2 = 2.00, r3 = 5.00, r4 = 6.00, # rk2 =30.000, rk3 =30.000, / #========================================================= # distance constraint number 16 &rst iat = 5, 14, iresid = 1, atnam(1)='H3',atnam(2)='H2', r1 = 0.50, r2 = 2.00, r3 = 5.00, r4 = 6.00, rk2 =30.000, rk3 =30.000, / # distance constraint number 17 &rst iat = 4, 14, iresid = 1, atnam(1)='H1',atnam(2)='H2', r1 = 0.50, r2 = 2.00, r3 = 5.00, r4 = 6.00, rk2 =30.000, rk3 =30.000, / # distance constraint number 18 &rst iat = 6, 14, iresid = 1, atnam(1)='H1',atnam(2)='H2', r1 = 0.50, r2 = 2.00, r3 = 5.00, r4 = 6.00, rk2 =30.000, rk3 =30.000, / # distance constraint number 19 &rst iat = 3, 17, iresid = 1, atnam(1)='H1',atnam(2)='H2', r1 = 0.50, r2 = 2.00, r3 = 5.00, r4 = 6.00, rk2 =30.000, rk3 =30.000, / #============================================================== # IMINO -> H1' LONG RANGE SOME MAYBE NOISE - set R3 = 5.5A # distance constraint number 20 &rst iat = 3, 17, iresid = 1, atnam(1)='H1',atnam(2)='H1''', r1 = 0.50, r2 = 2.00, r3 = 5.50, r4 = 6.00, rk2 =30.000, rk3 =30.000, / # distance constraint number 21 &rst iat = 6, 14, iresid = 1, atnam(1)='H1',atnam(2)='H1''', r1 = 0.50, r2 = 2.00, r3 = 5.50, r4 = 6.00, rk2 =30.000, rk3 =30.000, / #=============================================================== #MAYBE NOISE # distance constraint number 22 # &rst iat = 6, 7, iresid = 1, atnam(1)='H1',atnam(2)='H1''', # r1 = 0.50, r2 = 2.00, r3 = 5.00, r4 = 6.00, # rk2 =30.000, rk3 =30.000, / #=============================================================== # distance constraint number 23 &rst iat = 4, 15, iresid = 1, atnam(1)='H1',atnam(2)='H5', r1 = 0.50, r2 = 2.00, r3 = 5.00, r4 = 6.00, rk2 =30.000, rk3 =30.000, / # distance constraint number 24 &rst iat = 12, 13, iresid = 1, atnam(1)='H1',atnam(2)='H1''', r1 = 0.50, r2 = 2.00, r3 = 5.00, r4 = 6.00, rk2 =30.000, rk3 =30.000, / # distance constraint number 25 &rst iat = 4, 16, iresid = 1, atnam(1)='H1',atnam(2)='H1''', r1 = 0.50, r2 = 2.00, r3 = 5.00, r4 = 6.00, rk2 =30.000, rk3 =30.000, / # distance constraint number 26 &rst iat = 6, 13, iresid = 1, atnam(1)='H1',atnam(2)='H5', r1 = 0.50, r2 = 2.00, r3 = 5.00, r4 = 6.00, rk2 =30.000, rk3 =30.000, / # distance constraint number 27 &rst iat = 3, 16, iresid = 1, atnam(1)='H1',atnam(2)='H5', r1 = 0.50, r2 = 2.00, r3 = 5.00, r4 = 6.00, rk2 =30.000, rk3 =30.000, /
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