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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606849 |
5kgv   |
30105 | cing | 1-original | 2 | AMBER | distance | NOE | simple |
# Restraints file 2: rerunrG9-initial-restraints.rst
# distance constraint number 1
&rst iat = 1, 1, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 1.010, r2 = 3.010, r3 = 3.570, r4 = 5.570,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 2
&rst iat = 1, 1, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.350, r2 = 2.350, r3 = 2.530, r4 = 4.530,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 3
&rst iat = 2, 1, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
r1 = 1.300, r2 = 3.300, r3 = 4.550, r4 = 6.550,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 4
&rst iat = 2, 1, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
r1 = 0.670, r2 = 2.670, r3 = 2.890, r4 = 4.890,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 5
&rst iat = -1 , 10, ir6=1,
igr1 = 48, 49, 50,
r1 = 2.540, r2 = 4.540, r3 = 5.910, r4 = 7.910,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 6
&rst iat = 3, 2, iresid = 1, atnam(1)='H8',atnam(2)='H6',
r1 = 1.540, r2 = 3.540, r3 = 4.820, r4 = 6.820,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 7
&rst iat = 3, 2, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
r1 = 1.150, r2 = 3.150, r3 = 4.230, r4 = 6.230,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 8
&rst iat = 3, 2, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
r1 = 1.030, r2 = 3.030, r3 = 3.640, r4 = 5.640,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 9
&rst iat = 3, 3, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 1.140, r2 = 3.140, r3 = 4.130, r4 = 6.130,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 10
&rst iat = 3, 3, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
r1 = 1.500, r2 = 3.500, r3 = 4.540, r4 = 6.540,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 11
&rst iat = 3, 3, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
r1 = 0.290, r2 = 2.290, r3 = 2.550, r4 = 4.550,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 12
&rst iat = 3, 3, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
r1 = 0.830, r2 = 2.830, r3 = 3.660, r4 = 5.660,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 13
&rst iat = 5, 4, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 1.290, r2 = 3.290, r3 = 4.190, r4 = 6.190,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 14
&rst iat = 5, 4, iresid = 1, atnam(1)='H8',atnam(2)='H8',
r1 = 1.230, r2 = 3.230, r3 = 4.390, r4 = 6.390,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 15
&rst iat = 5, 5, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 1.180, r2 = 3.180, r3 = 4.020, r4 = 6.020,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 16
&rst iat = 5, 5, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 1.350, r2 = 3.350, r3 = 4.240, r4 = 6.240,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 17
&rst iat = 6, 5, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 0.990, r2 = 2.990, r3 = 3.810, r4 = 5.810,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 18
&rst iat = 6, 5, iresid = 1, atnam(1)='H8',atnam(2)='H8',
r1 = 1.830, r2 = 3.830, r3 = 4.770, r4 = 6.770,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 19
&rst iat = 6, 5, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
r1 = 1.750, r2 = 3.750, r3 = 4.820, r4 = 6.820,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 20
&rst iat = 7, 6, iresid = 1, atnam(1)='H5',atnam(2)='H1''',
r1 = 1.160, r2 = 3.160, r3 = 3.590, r4 = 5.590,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 21
&rst iat = 7, 7, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.320, r2 = 2.320, r3 = 2.510, r4 = 4.510,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 22
&rst iat = 7, 7, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
r1 = 0.820, r2 = 2.820, r3 = 3.740, r4 = 5.740,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 23
&rst iat = 8, 7, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
r1 = 0.990, r2 = 2.990, r3 = 3.430, r4 = 5.430,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 24
&rst iat = -1 , 209,
igr1 = 242, 243, 244,
r1 = 1.630, r2 = 3.630, r3 = 3.940, r4 = 5.940,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 25
&rst iat = -1 , 211,
igr1 = 242, 243, 244,
r1 = 1.740, r2 = 3.740, r3 = 4.090, r4 = 6.090,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 26
&rst iat = -1 , 220,
igr1 = 242, 243, 244,
r1 = 1.250, r2 = 3.250, r3 = 3.400, r4 = 5.400,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 27
&rst iat = 9, 9, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
r1 = 1.060, r2 = 3.060, r3 = 3.350, r4 = 5.350,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 28
&rst iat = 9, 9, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 1.700, r2 = 3.700, r3 = 5.040, r4 = 7.040,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 29
&rst iat = 9, 9, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
r1 = 0.630, r2 = 2.630, r3 = 2.780, r4 = 4.780,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 30
&rst iat = 10, 10, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 1.480, r2 = 3.480, r3 = 4.410, r4 = 6.410,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 31
&rst iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
r1 = 0.530, r2 = 2.530, r3 = 2.690, r4 = 4.690,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 32
&rst iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.270, r2 = 2.270, r3 = 2.400, r4 = 4.400,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 33
&rst iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
r1 = 1.080, r2 = 3.080, r3 = 4.020, r4 = 6.020,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 34
&rst iat = 11, 10, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 1.130, r2 = 3.130, r3 = 3.760, r4 = 5.760,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 35
&rst iat = 11, 11, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 1.220, r2 = 3.220, r3 = 4.340, r4 = 6.340,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 36
&rst iat = 11, 11, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 1.160, r2 = 3.160, r3 = 4.430, r4 = 6.430,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 37
&rst iat = 11, 11, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
r1 = 1.360, r2 = 3.360, r3 = 4.600, r4 = 6.600,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 38
&rst iat = 11, 11, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.180, r2 = 2.180, r3 = 2.380, r4 = 4.380,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 39
&rst iat = 11, 11, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
r1 = 1.180, r2 = 3.180, r3 = 4.000, r4 = 6.000,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 40
&rst iat = 11, 11, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
r1 = 0.220, r2 = 2.220, r3 = 3.280, r4 = 5.280,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 41
&rst iat = 12, 11, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 1.160, r2 = 3.160, r3 = 4.240, r4 = 6.240,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 42
&rst iat = 12, 11, iresid = 1, atnam(1)='H8',atnam(2)='H8',
r1 = 1.590, r2 = 3.590, r3 = 5.100, r4 = 7.100,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 43
&rst iat = 12, 11, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
r1 = 1.470, r2 = 3.470, r3 = 4.920, r4 = 6.920,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 44
&rst iat = 12, 11, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
r1 = 0.590, r2 = 2.590, r3 = 2.850, r4 = 4.850,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 45
&rst iat = 12, 12, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 1.250, r2 = 3.250, r3 = 4.190, r4 = 6.190,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 46
&rst iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 1.210, r2 = 3.210, r3 = 4.070, r4 = 6.070,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 47
&rst iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
r1 = 1.320, r2 = 3.320, r3 = 4.630, r4 = 6.630,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 48
&rst iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
r1 = 0.300, r2 = 2.300, r3 = 2.470, r4 = 4.470,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 49
&rst iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.210, r2 = 2.210, r3 = 2.370, r4 = 4.370,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 50
&rst iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.160, r2 = 2.160, r3 = 2.310, r4 = 4.310,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 51
&rst iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
r1 = 0.690, r2 = 2.690, r3 = 4.230, r4 = 6.230,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 52
&rst iat = 13, 12, iresid = 1, atnam(1)='H6',atnam(2)='H8',
r1 = 2.210, r2 = 4.210, r3 = 5.200, r4 = 7.200,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 53
&rst iat = 13, 12, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
r1 = 1.790, r2 = 3.790, r3 = 4.780, r4 = 6.780,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 54
&rst iat = 13, 12, iresid = 1, atnam(1)='H5',atnam(2)='H1''',
r1 = 1.180, r2 = 3.180, r3 = 4.080, r4 = 6.080,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 55
&rst iat = 13, 12, iresid = 1, atnam(1)='H5',atnam(2)='H8',
r1 = 1.360, r2 = 3.360, r3 = 4.430, r4 = 6.430,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 56
&rst iat = 13, 12, iresid = 1, atnam(1)='H5',atnam(2)='H2''2',
r1 = 0.890, r2 = 2.890, r3 = 3.450, r4 = 5.450,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 57
&rst iat = 13, 13, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
r1 = 0.870, r2 = 2.870, r3 = 3.070, r4 = 5.070,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 58
&rst iat = 13, 13, iresid = 1, atnam(1)='H2''1',atnam(2)='H5',
r1 = 0.980, r2 = 2.980, r3 = 3.590, r4 = 5.590,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 59
&rst iat = 13, 13, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.340, r2 = 2.340, r3 = 2.530, r4 = 4.530,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 60
&rst iat = 13, 13, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
r1 = 0.650, r2 = 2.650, r3 = 3.460, r4 = 5.460,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 61
&rst iat = -1 , 400,
igr1 = 431, 432, 433,
r1 = 1.740, r2 = 3.740, r3 = 4.110, r4 = 6.110,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 62
&rst iat = -1 , 409,
igr1 = 431, 432, 433,
r1 = 1.550, r2 = 3.550, r3 = 3.760, r4 = 5.760,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 63
&rst iat = 15, 15, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
r1 = 1.090, r2 = 3.090, r3 = 3.740, r4 = 5.740,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 64
&rst iat = 462, -1 ,
igr2 = 431, 432, 433,
r1 = 2.130, r2 = 4.130, r3 = 4.860, r4 = 6.860,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 65
&rst iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 1.030, r2 = 3.030, r3 = 4.000, r4 = 6.000,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 66
&rst iat = 15, 15, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.340, r2 = 2.340, r3 = 2.510, r4 = 4.510,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 67
&rst iat = 15, 15, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
r1 = 0.850, r2 = 2.850, r3 = 3.820, r4 = 5.820,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 68
&rst iat = 16, 15, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
r1 = 1.380, r2 = 3.380, r3 = 4.020, r4 = 6.020,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 69
&rst iat = 16, 15, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
r1 = 0.720, r2 = 2.720, r3 = 3.000, r4 = 5.000,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 70
&rst iat = 17, 16, iresid = 1, atnam(1)='H8',atnam(2)='H6',
r1 = 1.720, r2 = 3.720, r3 = 4.800, r4 = 6.800,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 71
&rst iat = 17, 16, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
r1 = 1.270, r2 = 3.270, r3 = 4.200, r4 = 6.200,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 72
&rst iat = 17, 16, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
r1 = 1.050, r2 = 3.050, r3 = 3.700, r4 = 5.700,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 73
&rst iat = 17, 17, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 1.050, r2 = 3.050, r3 = 3.530, r4 = 5.530,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 74
&rst iat = 17, 17, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 1.350, r2 = 3.350, r3 = 4.600, r4 = 6.600,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 75
&rst iat = 17, 17, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
r1 = 1.390, r2 = 3.390, r3 = 4.390, r4 = 6.390,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 76
&rst iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.560, r2 = 2.560, r3 = 3.150, r4 = 5.150,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 77
&rst iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
r1 = 0.270, r2 = 2.270, r3 = 2.450, r4 = 4.450,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 78
&rst iat = 17, 17, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.280, r2 = 2.280, r3 = 2.450, r4 = 4.450,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 79
&rst iat = 17, 17, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
r1 = 1.120, r2 = 3.120, r3 = 4.490, r4 = 6.490,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 80
&rst iat = 17, 17, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
r1 = 0.670, r2 = 2.670, r3 = 3.220, r4 = 5.220,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 81
&rst iat = 18, 17, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
r1 = 1.160, r2 = 3.160, r3 = 3.700, r4 = 5.700,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 82
&rst iat = 18, 17, iresid = 1, atnam(1)='H6',atnam(2)='H8',
r1 = 1.520, r2 = 3.520, r3 = 4.710, r4 = 6.710,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 83
&rst iat = 18, 17, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
r1 = 1.560, r2 = 3.560, r3 = 4.630, r4 = 6.630,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 84
&rst iat = 18, 17, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
r1 = 0.930, r2 = 2.930, r3 = 4.070, r4 = 6.070,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 85
&rst iat = 18, 17, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
r1 = 0.530, r2 = 2.530, r3 = 2.770, r4 = 4.770,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 86
&rst iat = -1 , 517,
igr1 = 555, 556, 557,
r1 = 2.440, r2 = 4.440, r3 = 5.880, r4 = 7.880,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 87
&rst iat = -1 , 520,
igr1 = 555, 556, 557,
r1 = 1.690, r2 = 3.690, r3 = 3.910, r4 = 5.910,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 88
&rst iat = -1 , 533,
igr1 = 555, 556, 557,
r1 = 2.240, r2 = 4.240, r3 = 5.420, r4 = 7.420,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 89
&rst iat = 18, 18, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
r1 = 0.850, r2 = 2.850, r3 = 3.060, r4 = 5.060,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 90
&rst iat = 1, 1, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
r1 = 1.130, r2 = 3.130, r3 = 3.480, r4 = 5.480,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 91
&rst iat = 2, 2, iresid = 1, atnam(1)='H1''',atnam(2)='H6',
r1 = 1.190, r2 = 3.190, r3 = 3.940, r4 = 5.940,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 92
&rst iat = 2, 2, iresid = 1, atnam(1)='H1''',atnam(2)='H2''1',
r1 = 1.050, r2 = 3.050, r3 = 3.990, r4 = 5.990,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 93
&rst iat = 2, 2, iresid = 1, atnam(1)='H1''',atnam(2)='H2''2',
r1 = 0.280, r2 = 2.280, r3 = 2.460, r4 = 4.460,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 94
&rst iat = 3, 3, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
r1 = 0.840, r2 = 2.840, r3 = 3.030, r4 = 5.030,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 95
&rst iat = 3, 3, iresid = 1, atnam(1)='H4''',atnam(2)='H8',
r1 = 1.590, r2 = 3.590, r3 = 5.160, r4 = 7.160,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 96
&rst iat = 3, 3, iresid = 1, atnam(1)='H4''',atnam(2)='H3''',
r1 = 0.600, r2 = 2.600, r3 = 2.780, r4 = 4.780,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 97
&rst iat = 3, 3, iresid = 1, atnam(1)='H4''',atnam(2)='H2''1',
r1 = 1.130, r2 = 3.130, r3 = 4.060, r4 = 6.060,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 98
&rst iat = 3, 3, iresid = 1, atnam(1)='H4''',atnam(2)='H2''2',
r1 = 1.280, r2 = 3.280, r3 = 4.360, r4 = 6.360,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 99
&rst iat = 3, 4, iresid = 1, atnam(1)='H4''',atnam(2)='H8',
r1 = 2.650, r2 = 4.650, r3 = 6.270, r4 = 8.270,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 100
&rst iat = 4, 4, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
r1 = 0.820, r2 = 2.820, r3 = 2.980, r4 = 4.980,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 101
&rst iat = 4, 4, iresid = 1, atnam(1)='H4''',atnam(2)='H8',
r1 = 1.810, r2 = 3.810, r3 = 5.190, r4 = 7.190,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 102
&rst iat = 4, 4, iresid = 1, atnam(1)='H4''',atnam(2)='H2''2',
r1 = 1.110, r2 = 3.110, r3 = 3.740, r4 = 5.740,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 103
&rst iat = 5, 5, 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 104
&rst iat = 5, 5, iresid = 1, atnam(1)='H4''',atnam(2)='H8',
r1 = 1.500, r2 = 3.500, r3 = 4.550, r4 = 6.550,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 105
&rst iat = 4, 4, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
r1 = 1.080, r2 = 3.080, r3 = 4.400, r4 = 6.400,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 106
&rst iat = 6, 6, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
r1 = 0.780, r2 = 2.780, r3 = 2.970, r4 = 4.970,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 107
&rst iat = 7, 7, iresid = 1, atnam(1)='H1''',atnam(2)='H6',
r1 = 1.030, r2 = 3.030, r3 = 3.330, r4 = 5.330,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 108
&rst iat = 7, 7, iresid = 1, atnam(1)='H1''',atnam(2)='H3''',
r1 = 1.130, r2 = 3.130, r3 = 3.870, r4 = 5.870,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 109
&rst iat = 236, -1 ,
igr2 = 242, 243, 244,
r1 = 2.400, r2 = 4.400, r3 = 5.890, r4 = 7.890,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 110
&rst iat = 9, 9, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
r1 = 0.700, r2 = 2.700, r3 = 2.880, r4 = 4.880,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 111
&rst iat = 9, 9, iresid = 1, atnam(1)='H4''',atnam(2)='H3''',
r1 = 0.780, r2 = 2.780, r3 = 3.090, r4 = 5.090,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 112
&rst iat = 10, 10, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
r1 = 0.910, r2 = 2.910, r3 = 3.140, r4 = 5.140,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 113
&rst iat = 10, 10, iresid = 1, atnam(1)='H4''',atnam(2)='H8',
r1 = 1.900, r2 = 3.900, r3 = 5.120, r4 = 7.120,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 114
&rst iat = 11, 11, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
r1 = 0.730, r2 = 2.730, r3 = 3.020, r4 = 5.020,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 115
&rst iat = 11, 11, iresid = 1, atnam(1)='H4''',atnam(2)='H8',
r1 = 1.410, r2 = 3.410, r3 = 4.880, r4 = 6.880,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 116
&rst iat = 11, 11, iresid = 1, atnam(1)='H4''',atnam(2)='H3''',
r1 = 0.300, r2 = 2.300, r3 = 2.580, r4 = 4.580,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 117
&rst iat = 11, 11, iresid = 1, atnam(1)='H4''',atnam(2)='H2''2',
r1 = 1.400, r2 = 3.400, r3 = 4.440, r4 = 6.440,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 118
&rst iat = 12, 12, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
r1 = 0.590, r2 = 2.590, r3 = 2.780, r4 = 4.780,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 119
&rst iat = 12, 12, iresid = 1, atnam(1)='H4''',atnam(2)='H8',
r1 = 1.460, r2 = 3.460, r3 = 4.890, r4 = 6.890,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 120
&rst iat = 12, 12, iresid = 1, atnam(1)='H4''',atnam(2)='H3''',
r1 = 0.460, r2 = 2.460, r3 = 2.630, r4 = 4.630,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 121
&rst iat = 12, 12, iresid = 1, atnam(1)='H4''',atnam(2)='H2''1',
r1 = 1.350, r2 = 3.350, r3 = 4.630, r4 = 6.630,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 122
&rst iat = 12, 12, iresid = 1, atnam(1)='H4''',atnam(2)='H2''2',
r1 = 0.690, r2 = 2.690, r3 = 3.890, r4 = 5.890,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 123
&rst iat = 11, 11, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.180, r2 = 2.180, r3 = 3.250, r4 = 5.250,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 124
&rst iat = 11, 11, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.000, r2 = 2.000, r3 = 2.290, r4 = 4.290,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 125
&rst iat = 11, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
r1 = 0.920, r2 = 2.920, r3 = 4.070, r4 = 6.070,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 126
&rst iat = 13, 13, iresid = 1, atnam(1)='H1''',atnam(2)='H3''',
r1 = 1.200, r2 = 3.200, r3 = 4.120, r4 = 6.120,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 127
&rst iat = 13, 13, iresid = 1, atnam(1)='H1''',atnam(2)='H2''1',
r1 = 0.600, r2 = 2.600, r3 = 2.960, r4 = 4.960,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 128
&rst iat = 13, 14, iresid = 1, atnam(1)='H1''',atnam(2)='H6',
r1 = 1.710, r2 = 3.710, r3 = 4.930, r4 = 6.930,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 129
&rst iat = 395, -1 ,
igr2 = 431, 432, 433,
r1 = 2.300, r2 = 4.300, r3 = 5.670, r4 = 7.670,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 130
&rst iat = 15, 15, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
r1 = 0.820, r2 = 2.820, r3 = 3.020, r4 = 5.020,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 131
&rst iat = 14, 14, iresid = 1, atnam(1)='H1''',atnam(2)='H6',
r1 = 1.070, r2 = 3.070, r3 = 4.550, r4 = 6.550,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 132
&rst iat = 14, 15, iresid = 1, atnam(1)='H1''',atnam(2)='H6',
r1 = 1.590, r2 = 3.590, r3 = 5.070, r4 = 7.070,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 133
&rst iat = 14, 15, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
r1 = 2.990, r2 = 4.990, r3 = 6.700, r4 = 8.700,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 134
&rst iat = 16, 16, iresid = 1, atnam(1)='H1''',atnam(2)='H6',
r1 = 1.080, r2 = 3.080, r3 = 3.660, r4 = 5.660,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 135
&rst iat = 16, 16, iresid = 1, atnam(1)='H1''',atnam(2)='H2''1',
r1 = 1.050, r2 = 3.050, r3 = 4.320, r4 = 6.320,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 136
&rst iat = 16, 16, iresid = 1, atnam(1)='H1''',atnam(2)='H2''2',
r1 = 0.230, r2 = 2.230, r3 = 2.430, r4 = 4.430,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 137
&rst iat = 16, 17, iresid = 1, atnam(1)='H1''',atnam(2)='H8',
r1 = 1.270, r2 = 3.270, r3 = 4.360, r4 = 6.360,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 138
&rst iat = 16, 15, iresid = 1, atnam(1)='H5',atnam(2)='H2''2',
r1 = 0.930, r2 = 2.930, r3 = 3.360, r4 = 5.360,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 139
&rst iat = 16, 16, iresid = 1, atnam(1)='H5',atnam(2)='H2''1',
r1 = 1.090, r2 = 3.090, r3 = 3.710, r4 = 5.710,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 140
&rst iat = 17, 17, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
r1 = 0.920, r2 = 2.920, r3 = 3.140, r4 = 5.140,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 141
&rst iat = 17, 17, iresid = 1, atnam(1)='H4''',atnam(2)='H8',
r1 = 1.550, r2 = 3.550, r3 = 4.930, r4 = 6.930,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 142
&rst iat = 17, 17, iresid = 1, atnam(1)='H4''',atnam(2)='H2''2',
r1 = 1.090, r2 = 3.090, r3 = 4.180, r4 = 6.180,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 143
&rst iat = 18, 18, iresid = 1, atnam(1)='H1''',atnam(2)='H6',
r1 = 0.990, r2 = 2.990, r3 = 3.470, r4 = 5.470,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 144
&rst iat = 18, 18, iresid = 1, atnam(1)='H1''',atnam(2)='H3''',
r1 = 1.470, r2 = 3.470, r3 = 4.830, r4 = 6.830,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 145
&rst iat = 18, 18, iresid = 1, atnam(1)='H4''',atnam(2)='H3''',
r1 = 0.730, r2 = 2.730, r3 = 2.950, r4 = 4.950,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 146
&rst iat = 18, 18, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
r1 = 0.630, r2 = 2.630, r3 = 2.930, r4 = 4.930,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 147
&rst iat = 4, 4, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 1.030, r2 = 3.030, r3 = 3.870, r4 = 5.870,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 148
&rst iat = 6, 5, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 2.080, r2 = 4.080, r3 = 4.950, r4 = 6.950,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 149
&rst iat = 8, 8, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.570, r2 = 2.570, r3 = 3.730, r4 = 5.730,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 150
&rst iat = 8, 8, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.020, r2 = 2.020, r3 = 2.360, r4 = 4.360,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 151
&rst iat = 14, 14, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.180, r2 = 2.180, r3 = 2.370, r4 = 4.370,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 152
&rst iat = 1, 1, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
r1 = 0.640, r2 = 2.640, r3 = 2.970, r4 = 4.970,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 153
&rst iat = 7, 7, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
r1 = 0.820, r2 = 2.820, r3 = 3.160, r4 = 5.160,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 154
&rst iat = 9, 9, iresid = 1, atnam(1)='H5',atnam(2)='H3''',
r1 = 1.290, r2 = 3.290, r3 = 4.630, r4 = 6.630,
rk2 =30.000, rk3 =30.000, &end
# distance constraint number 155
&rst iat = 16, 16, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
r1 = 0.750, r2 = 2.750, r3 = 3.070, r4 = 5.070,
rk2 =30.000, rk3 =30.000, &end
#borAB 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 2013, none turned off distance and angle WC bp restraints for G-C 6-13, 12-7 and A-T 5-14
# 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, 5-14
&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 = 5, 14, 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 = 5, 14, 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
# 3-16, 4-15, 6-13, 12-7, 10-9
&rst iat = 3, 16, 16, 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 = 3, 3, 16, 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 = 3, 3, 16, 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 = 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 = 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 = 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 = 10, 9, 9, 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 = 10, 10, 9, 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 = 10, 10, 9, 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, 11-8, 5-14
&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 = 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, /
&rst iat = 5, 14, 14, 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 = 5, 5, 14, 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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