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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606865 |
5ki5   |
30112 | cing | 1-original | 1 | AMBER | distance | NOE | simple |
# Restraints file 1: dG_GxC_restraintlist.rst
# distance constraint number 1
&rst iat = 1, 1, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 1.610, r2 = 3.610, r3 = 4.640, r4 = 6.640,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 2
&rst iat = 1, 1, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 1.230, r2 = 3.230, r3 = 4.200, r4 = 6.200,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 3
&rst iat = 1, 1, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.250, r2 = 2.250, r3 = 2.430, r4 = 4.430,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 4
&rst iat = 1, 1, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.220, r2 = 2.220, r3 = 2.420, r4 = 4.420,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 5
&rst iat = 1, 1, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
r1 = 0.960, r2 = 2.960, r3 = 3.760, r4 = 5.760,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 6
&rst iat = -1 , 10, ir6=1,
igr1 = 48, 49, 50,
r1 = 2.180, r2 = 4.180, r3 = 5.760, r4 = 7.760,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 7
&rst iat = -1 , 26,
igr1 = 48, 49, 50,
r1 = 2.000, r2 = 4.000, r3 = 4.620, r4 = 6.620,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 8
&rst iat = -1 , 29,
igr1 = 48, 49, 50,
r1 = 2.630, r2 = 4.630, r3 = 5.820, r4 = 7.820,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 9
&rst iat = 61, -1 ,
igr2 = 48, 49, 50,
r1 = 2.600, r2 = 4.600, r3 = 6.320, r4 = 8.320,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 10
&rst iat = 3, 2, iresid = 1, atnam(1)='H8',atnam(2)='H6',
r1 = 1.740, r2 = 3.740, r3 = 5.310, r4 = 7.310,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 11
&rst iat = 3, 2, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
r1 = 1.070, r2 = 3.070, r3 = 4.420, r4 = 6.420,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 12
&rst iat = 3, 2, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
r1 = 0.880, r2 = 2.880, r3 = 3.260, r4 = 5.260,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 13
&rst iat = 3, 3, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 1.250, r2 = 3.250, r3 = 3.840, r4 = 5.840,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 14
&rst iat = 3, 3, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 1.560, r2 = 3.560, r3 = 4.630, r4 = 6.630,
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 = 0.230, r2 = 2.230, r3 = 2.370, r4 = 4.370,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 16
&rst iat = 4, 3, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
r1 = 1.650, r2 = 3.650, r3 = 4.660, r4 = 6.660,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 17
&rst iat = 8, 7, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
r1 = 0.680, r2 = 2.680, r3 = 3.440, r4 = 5.440,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 18
&rst iat = -1 , 218,
igr1 = 238, 239, 240,
r1 = 1.320, r2 = 3.320, r3 = 3.660, r4 = 5.660,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 19
&rst iat = 8, 8, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
r1 = 0.000, r2 = 1.920, r3 = 2.090, r4 = 4.090,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 20
&rst iat = 8, 8, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
r1 = 0.800, r2 = 2.800, r3 = 4.110, r4 = 6.110,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 21
&rst iat = 9, 8, iresid = 1, atnam(1)='H8',atnam(2)='H6',
r1 = 1.650, r2 = 3.650, r3 = 4.880, r4 = 6.880,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 22
&rst iat = 9, 8, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
r1 = 1.070, r2 = 3.070, r3 = 4.060, r4 = 6.060,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 23
&rst iat = 9, 9, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
r1 = 1.820, r2 = 3.820, r3 = 5.160, r4 = 7.160,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 24
&rst iat = 9, 9, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
r1 = 0.300, r2 = 2.300, r3 = 2.740, r4 = 4.740,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 25
&rst iat = 9, 9, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
r1 = 0.480, r2 = 2.480, r3 = 2.950, r4 = 4.950,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 26
&rst iat = 10, 10, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 2.070, r2 = 4.070, r3 = 5.080, r4 = 7.080,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 27
&rst iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 1.320, r2 = 3.320, r3 = 4.180, r4 = 6.180,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 28
&rst iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.390, r2 = 2.390, r3 = 2.590, r4 = 4.590,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 29
&rst iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.400, r2 = 2.400, r3 = 2.530, r4 = 4.530,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 30
&rst iat = 11, 10, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 1.680, r2 = 3.680, r3 = 4.500, r4 = 6.500,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 31
&rst iat = 11, 10, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
r1 = 1.550, r2 = 3.550, r3 = 4.130, r4 = 6.130,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 32
&rst iat = 11, 10, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
r1 = 1.060, r2 = 3.060, r3 = 3.500, r4 = 5.500,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 33
&rst iat = 11, 10, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
r1 = 0.960, r2 = 2.960, r3 = 3.260, r4 = 5.260,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 34
&rst iat = 11, 11, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 1.260, r2 = 3.260, r3 = 3.780, r4 = 5.780,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 35
&rst iat = 11, 11, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 1.310, r2 = 3.310, r3 = 4.180, r4 = 6.180,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 36
&rst iat = 11, 11, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.140, r2 = 2.140, r3 = 2.290, r4 = 4.290,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 37
&rst iat = 16, 15, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
r1 = 0.620, r2 = 2.620, r3 = 3.270, r4 = 5.270,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 38
&rst iat = -1 , 470,
igr1 = 490, 491, 492,
r1 = 1.190, r2 = 3.190, r3 = 3.530, r4 = 5.530,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 39
&rst iat = 16, 16, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
r1 = 0.000, r2 = 1.870, r3 = 2.050, r4 = 4.050,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 40
&rst iat = 16, 16, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
r1 = 1.130, r2 = 3.130, r3 = 4.260, r4 = 6.260,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 41
&rst iat = 503, -1 ,
igr2 = 490, 491, 492,
r1 = 1.610, r2 = 3.610, r3 = 5.750, r4 = 7.750,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 42
&rst iat = 17, 16, iresid = 1, atnam(1)='H8',atnam(2)='H6',
r1 = 1.710, r2 = 3.710, r3 = 4.810, r4 = 6.810,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 43
&rst iat = 17, 16, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
r1 = 1.330, r2 = 3.330, r3 = 4.470, r4 = 6.470,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 44
&rst iat = 17, 16, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
r1 = 0.980, r2 = 2.980, r3 = 3.340, r4 = 5.340,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 45
&rst iat = 17, 17, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 1.540, r2 = 3.540, r3 = 4.460, r4 = 6.460,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 46
&rst iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.500, r2 = 2.500, r3 = 2.930, r4 = 4.930,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 47
&rst iat = 18, 18, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
r1 = 1.380, r2 = 3.380, r3 = 4.200, r4 = 6.200,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 48
&rst iat = 18, 18, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
r1 = 0.220, r2 = 2.220, r3 = 2.520, r4 = 4.520,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 49
&rst iat = 18, 18, iresid = 1, atnam(1)='H2''2',atnam(2)='H2''1',
r1 = 0.000, r2 = 1.680, r3 = 1.970, r4 = 3.970,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 50
&rst iat = 1, 1, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
r1 = 1.020, r2 = 3.020, r3 = 3.310, r4 = 5.310,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 51
&rst iat = 2, 2, iresid = 1, atnam(1)='H1''',atnam(2)='H6',
r1 = 1.050, r2 = 3.050, r3 = 3.680, r4 = 5.680,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 52
&rst iat = 42, -1 ,
igr2 = 48, 49, 50,
r1 = 2.890, r2 = 4.890, r3 = 6.440, r4 = 8.440,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 53
&rst iat = 2, 2, iresid = 1, atnam(1)='H1''',atnam(2)='H2''1',
r1 = 1.020, r2 = 3.020, r3 = 4.200, r4 = 6.200,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 54
&rst iat = 2, 2, iresid = 1, atnam(1)='H1''',atnam(2)='H2''2',
r1 = 0.200, r2 = 2.200, r3 = 2.370, r4 = 4.370,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 55
&rst iat = 2, 3, iresid = 1, atnam(1)='H1''',atnam(2)='H8',
r1 = 1.530, r2 = 3.530, r3 = 4.290, r4 = 6.290,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 56
&rst iat = 3, 3, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
r1 = 0.790, r2 = 2.790, r3 = 3.040, r4 = 5.040,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 57
&rst iat = 3, 3, iresid = 1, atnam(1)='H4''',atnam(2)='H8',
r1 = 1.940, r2 = 3.940, r3 = 5.480, r4 = 7.480,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 58
&rst iat = 3, 3, iresid = 1, atnam(1)='H4''',atnam(2)='H3''',
r1 = 0.560, r2 = 2.560, r3 = 2.700, r4 = 4.700,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 59
&rst iat = 3, 3, iresid = 1, atnam(1)='H4''',atnam(2)='H2''2',
r1 = 1.460, r2 = 3.460, r3 = 4.640, r4 = 6.640,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 60
&rst iat = 7, 7, iresid = 1, atnam(1)='H1''',atnam(2)='H2''1',
r1 = 0.800, r2 = 2.800, r3 = 3.760, r4 = 5.760,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 61
&rst iat = 202, -1 ,
igr2 = 238, 239, 240,
r1 = 2.110, r2 = 4.110, r3 = 5.420, r4 = 7.420,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 62
&rst iat = 7, 7, iresid = 1, atnam(1)='H5',atnam(2)='H2''1',
r1 = 1.400, r2 = 3.400, r3 = 4.200, r4 = 6.200,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 63
&rst iat = 207, -1 ,
igr2 = 238, 239, 240,
r1 = 1.990, r2 = 3.990, r3 = 4.310, r4 = 6.310,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 64
&rst iat = 8, 8, iresid = 1, atnam(1)='H1''',atnam(2)='H6',
r1 = 1.160, r2 = 3.160, r3 = 3.700, r4 = 5.700,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 65
&rst iat = 8, 9, iresid = 1, atnam(1)='H1''',atnam(2)='H8',
r1 = 1.660, r2 = 3.660, r3 = 4.810, r4 = 6.810,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 66
&rst iat = 9, 9, iresid = 1, atnam(1)='H4''',atnam(2)='H8',
r1 = 1.830, r2 = 3.830, r3 = 5.050, r4 = 7.050,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 67
&rst iat = 9, 9, iresid = 1, atnam(1)='H1''',atnam(2)='H8',
r1 = 1.390, r2 = 3.390, r3 = 4.280, r4 = 6.280,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 68
&rst iat = 9, 9, iresid = 1, atnam(1)='H1''',atnam(2)='H2''2',
r1 = 0.640, r2 = 2.640, r3 = 2.840, r4 = 4.840,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 69
&rst iat = 10, 10, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
r1 = 1.090, r2 = 3.090, r3 = 3.430, r4 = 5.430,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 70
&rst iat = 10, 10, iresid = 1, atnam(1)='H4''',atnam(2)='H3''',
r1 = 0.790, r2 = 2.790, r3 = 2.950, r4 = 4.950,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 71
&rst iat = 10, 10, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
r1 = 1.440, r2 = 3.440, r3 = 4.070, r4 = 6.070,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 72
&rst iat = 10, 10, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
r1 = 0.210, r2 = 2.210, r3 = 2.350, r4 = 4.350,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 73
&rst iat = 10, 10, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
r1 = 1.850, r2 = 3.850, r3 = 4.920, r4 = 6.920,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 74
&rst iat = 10, 10, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
r1 = 1.570, r2 = 3.570, r3 = 5.100, r4 = 7.100,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 75
&rst iat = 10, 10, iresid = 1, atnam(1)='H5',atnam(2)='H3''',
r1 = 1.900, r2 = 3.900, r3 = 5.010, r4 = 7.010,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 76
&rst iat = 10, 10, iresid = 1, atnam(1)='H5',atnam(2)='H2''1',
r1 = 1.920, r2 = 3.920, r3 = 4.920, r4 = 6.920,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 77
&rst iat = 10, 10, iresid = 1, atnam(1)='H5',atnam(2)='H2''2',
r1 = 1.340, r2 = 3.340, r3 = 4.750, r4 = 6.750,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 78
&rst iat = 11, 11, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
r1 = 0.900, r2 = 2.900, r3 = 3.060, r4 = 5.060,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 79
&rst iat = 11, 11, iresid = 1, atnam(1)='H4''',atnam(2)='H8',
r1 = 1.910, r2 = 3.910, r3 = 5.190, r4 = 7.190,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 80
&rst iat = 11, 11, iresid = 1, atnam(1)='H4''',atnam(2)='H3''',
r1 = 0.630, r2 = 2.630, r3 = 2.770, r4 = 4.770,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 81
&rst iat = 11, 11, iresid = 1, atnam(1)='H4''',atnam(2)='H2''2',
r1 = 1.410, r2 = 3.410, r3 = 4.540, r4 = 6.540,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 82
&rst iat = 14, 14, iresid = 1, atnam(1)='H4''',atnam(2)='H2''1',
r1 = 1.190, r2 = 3.190, r3 = 3.810, r4 = 5.810,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 83
&rst iat = 14, 14, iresid = 1, atnam(1)='H4''',atnam(2)='H2''2',
r1 = 1.080, r2 = 3.080, r3 = 3.640, r4 = 5.640,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 84
&rst iat = 15, 15, iresid = 1, atnam(1)='H1''',atnam(2)='H6',
r1 = 1.200, r2 = 3.200, r3 = 3.530, r4 = 5.530,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 85
&rst iat = 15, 15, iresid = 1, atnam(1)='H5',atnam(2)='H2''1',
r1 = 1.200, r2 = 3.200, r3 = 4.470, r4 = 6.470,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 86
&rst iat = 459, -1 ,
igr2 = 490, 491, 492,
r1 = 2.000, r2 = 4.000, r3 = 4.290, r4 = 6.290,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 87
&rst iat = 15, 15, iresid = 1, atnam(1)='H3''',atnam(2)='H2''1',
r1 = 0.390, r2 = 2.390, r3 = 2.540, r4 = 4.540,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 88
&rst iat = 15, 16, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
r1 = 1.350, r2 = 3.350, r3 = 4.200, r4 = 6.200,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 89
&rst iat = 15, 15, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 1.730, r2 = 3.730, r3 = 4.770, r4 = 6.770,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 90
&rst iat = 15, 16, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
r1 = 0.470, r2 = 2.470, r3 = 2.770, r4 = 4.770,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 91
&rst iat = 16, 16, iresid = 1, atnam(1)='H1''',atnam(2)='H6',
r1 = 0.930, r2 = 2.930, r3 = 3.690, r4 = 5.690,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 92
&rst iat = 484, -1 ,
igr2 = 490, 491, 492,
r1 = 2.780, r2 = 4.780, r3 = 6.550, r4 = 8.550,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 93
&rst iat = 16, 16, iresid = 1, atnam(1)='H1''',atnam(2)='H2''1',
r1 = 0.910, r2 = 2.910, r3 = 4.620, r4 = 6.620,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 94
&rst iat = 16, 16, iresid = 1, atnam(1)='H1''',atnam(2)='H2''2',
r1 = 0.180, r2 = 2.180, r3 = 2.360, r4 = 4.360,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 95
&rst iat = 16, 17, iresid = 1, atnam(1)='H1''',atnam(2)='H8',
r1 = 1.680, r2 = 3.680, r3 = 5.120, r4 = 7.120,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 96
&rst iat = 17, 17, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
r1 = 0.970, r2 = 2.970, r3 = 3.170, r4 = 5.170,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 97
&rst iat = 17, 17, iresid = 1, atnam(1)='H4''',atnam(2)='H8',
r1 = 1.860, r2 = 3.860, r3 = 5.110, r4 = 7.110,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 98
&rst iat = 17, 17, iresid = 1, atnam(1)='H4''',atnam(2)='H3''',
r1 = 0.660, r2 = 2.660, r3 = 2.790, r4 = 4.790,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 99
&rst iat = 17, 17, iresid = 1, atnam(1)='H4''',atnam(2)='H2''1',
r1 = 1.580, r2 = 3.580, r3 = 4.340, r4 = 6.340,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 100
&rst iat = 18, 18, iresid = 1, atnam(1)='H4''',atnam(2)='H8',
r1 = 1.830, r2 = 3.830, r3 = 5.600, r4 = 7.600,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 101
&rst iat = 18, 18, iresid = 1, atnam(1)='H1''',atnam(2)='H8',
r1 = 1.150, r2 = 3.150, r3 = 3.470, r4 = 5.470,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 102
&rst iat = 18, 18, iresid = 1, atnam(1)='H1''',atnam(2)='H2''2',
r1 = 0.710, r2 = 2.710, r3 = 3.020, r4 = 5.020,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 103
&rst iat = 18, 18, iresid = 1, atnam(1)='H3''',atnam(2)='H2''2',
r1 = 0.490, r2 = 2.490, r3 = 2.790, r4 = 4.790,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 104
&rst iat = 2, 2, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
r1 = 1.440, r2 = 3.440, r3 = 4.780, r4 = 6.780,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 105
&rst iat = 2, 3, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
r1 = 1.910, r2 = 3.910, r3 = 5.200, r4 = 7.200,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 106
&rst iat = 8, 8, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
r1 = 1.550, r2 = 3.550, r3 = 5.740, r4 = 7.740,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 107
&rst iat = 8, 9, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
r1 = 1.920, r2 = 3.920, r3 = 5.190, r4 = 7.190,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 108
&rst iat = 17, 2, iresid = 1, atnam(1)='H2',atnam(2)='H1''',
r1 = 1.780, r2 = 3.780, r3 = 4.580, r4 = 6.580,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 109
&rst iat = 18, 17, iresid = 1, atnam(1)='H2',atnam(2)='H2',
r1 = 1.590, r2 = 3.590, r3 = 3.890, r4 = 5.890,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 110
&rst iat = 7, 7, iresid = 1, atnam(1)='H3''',atnam(2)='H2''1',
r1 = 0.280, r2 = 2.280, r3 = 2.530, r4 = 4.530,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 111
&rst iat = 16, 17, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
r1 = 1.810, r2 = 3.810, r3 = 5.010, r4 = 7.010,
rk2 =30.000, rk3 =30.000, &end
#locked anti conformation for A18
#A18H8-H1' anti = 3.7A
# &rst iat = 18, 18, iresid = 18, 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
#A18H1'-A17H8 anti = 3.5A
# &rst iat = 17, 18, iresid = 18, atnam(1)='H8',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: 4-15, 5-14, 13-6, 12-7, 9-10
&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 = 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 = 13, 6, 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 = 13, 6, 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 = 13, 6, 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 = 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: 18-1, 17-2, 3-16, 11-8
&rst iat = 18, 1, 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 = 18, 1, 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 = 3, 16, 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 = 3, 16, 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, /
# G-C Base pair angle restraints
# 4-15, 5-14, 13-6, 12-7, 9-10
&rst iat = 4, 15, 15, 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 = 4, 4, 15, 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 = 4, 4, 15, 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 = 12, 7, 7, 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 = 12, 12, 7, 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 = 12, 12, 7, 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 = 13, 6, 6, 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 = 13, 13, 6, 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 = 13, 13, 6, 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
# 18-1, 17-2, 3-16, 11-8
&rst iat = 18, 1, 1, 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 = 18, 18, 1, 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 = 3, 16, 16, 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 = 3, 3, 16, 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 = 11, 8, 8, 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 = 11, 11, 8, 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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