NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type | subtype | subsubtype |
|
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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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