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 |
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545891 |
2lib   |
17887 | cing | 1-original | 1 | AMBER | dihedral angle |
# G-C Base pair angle restraints
&rst iat = 1, 20, 20, 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 = 1, 1, 20, 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 = 1, 1, 20, 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 = 18, 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 = 18, 18, 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 = 18, 18, 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 = 17, 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 = 17, 17, 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 = 17, 17, 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, 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 = 6, 6, 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 = 6, 6, 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 = 7, 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 = 7, 7, 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 = 7, 7, 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, 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 = 12, 12, 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 = 12, 12, 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, /
&rst iat = 10, 11, 11, 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, 11, 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, 11, 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
&rst iat = 19, 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 = 19, 19, 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 = 8, 13, 13, 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, 13, 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, /
#=================================================================
95 constraints (0 torsion + 19 pseudorotation) converted to RST format.
# 1 GUA NU0: (1 DG5 C4')-(1 DG5 O4')-(1 DG5 C1')-(1 DG5 C2') -49.8 -19.8
&rst iat = 6, 8, 9, 28,
r1 = -50.8, r2 = -49.8, r3 = -19.8, r4 = -18.8,
rk2 = 50.0, rk3 = 50.0, &end
# 1 GUA NU1: (1 DG5 O4')-(1 DG5 C1')-(1 DG5 C2')-(1 DG5 C3') 10.2 40.2
&rst iat = 8, 9, 28, 26,
r1 = 9.2, r2 = 10.2, r3 = 40.2, r4 = 41.2,
rk2 = 50.0, rk3 = 50.0, &end
# 1 GUA NU2: (1 DG5 C1')-(1 DG5 C2')-(1 DG5 C3')-(1 DG5 C4') -31.1 11.9
&rst iat = 9, 28, 26, 6,
r1 = -32.1, r2 = -31.1, r3 = 11.9, r4 = 12.9,
rk2 = 50.0, rk3 = 50.0, &end
# 1 GUA NU3: (1 DG5 C2')-(1 DG5 C3')-(1 DG5 C4')-(1 DG5 O4') -31.1 11.9
&rst iat = 28, 26, 6, 8,
r1 = -32.1, r2 = -31.1, r3 = 11.9, r4 = 12.9,
rk2 = 50.0, rk3 = 50.0, &end
# 1 GUA NU4: (1 DG5 C3')-(1 DG5 C4')-(1 DG5 O4')-(1 DG5 C1') 10.2 40.2
&rst iat = 26, 6, 8, 9,
r1 = 9.2, r2 = 10.2, r3 = 40.2, r4 = 41.2,
rk2 = 50.0, rk3 = 50.0, &end
# 2 THY NU0: (2 DT C4')-(2 DT O4')-(2 DT C1')-(2 DT C2') -43.5 -13.5
&rst iat = 39, 41, 42, 60,
r1 = -44.5, r2 = -43.5, r3 = -13.5, r4 = -12.5,
rk2 = 50.0, rk3 = 50.0, &end
# 2 THY NU1: (2 DT O4')-(2 DT C1')-(2 DT C2')-(2 DT C3') 22.6 52.6
&rst iat = 41, 42, 60, 58,
r1 = 21.6, r2 = 22.6, r3 = 52.6, r4 = 53.6,
rk2 = 50.0, rk3 = 50.0, &end
# 2 THY NU2: (2 DT C1')-(2 DT C2')-(2 DT C3')-(2 DT C4') -46.9 -16.9
&rst iat = 42, 60, 58, 39,
r1 = -47.9, r2 = -46.9, r3 = -16.9, r4 = -15.9,
rk2 = 50.0, rk3 = 50.0, &end
# 2 THY NU3: (2 DT C2')-(2 DT C3')-(2 DT C4')-(2 DT O4') -0.7 29.3
&rst iat = 60, 58, 39, 41,
r1 = -1.7, r2 = -0.7, r3 = 29.3, r4 = 30.3,
rk2 = 50.0, rk3 = 50.0, &end
# 2 THY NU4: (2 DT C3')-(2 DT C4')-(2 DT O4')-(2 DT C1') -6.2 23.8
&rst iat = 58, 39, 41, 42,
r1 = -7.2, r2 = -6.2, r3 = 23.8, r4 = 24.8,
rk2 = 50.0, rk3 = 50.0, &end
# 3 CYT NU0: (3 DC C4')-(3 DC O4')-(3 DC C1')-(3 DC C2') -42.8 -12.8
&rst iat = 71, 73, 74, 90,
r1 = -43.8, r2 = -42.8, r3 = -12.8, r4 = -11.8,
rk2 = 50.0, rk3 = 50.0, &end
# 3 CYT NU1: (3 DC O4')-(3 DC C1')-(3 DC C2')-(3 DC C3') 22.0 52.0
&rst iat = 73, 74, 90, 88,
r1 = 21.0, r2 = 22.0, r3 = 52.0, r4 = 53.0,
rk2 = 50.0, rk3 = 50.0, &end
# 3 CYT NU2: (3 DC C1')-(3 DC C2')-(3 DC C3')-(3 DC C4') -46.1 -16.1
&rst iat = 74, 90, 88, 71,
r1 = -47.1, r2 = -46.1, r3 = -16.1, r4 = -15.1,
rk2 = 50.0, rk3 = 50.0, &end
# 3 CYT NU3: (3 DC C2')-(3 DC C3')-(3 DC C4')-(3 DC O4') -1.0 29.0
&rst iat = 90, 88, 71, 73,
r1 = -2.0, r2 = -1.0, r3 = 29.0, r4 = 30.0,
rk2 = 50.0, rk3 = 50.0, &end
# 3 CYT NU4: (3 DC C3')-(3 DC C4')-(3 DC O4')-(3 DC C1') -6.4 23.6
&rst iat = 88, 71, 73, 74,
r1 = -7.4, r2 = -6.4, r3 = 23.6, r4 = 24.6,
rk2 = 50.0, rk3 = 50.0, &end
# 4 CYT NU0: (4 DC C4')-(4 DC O4')-(4 DC C1')-(4 DC C2') -44.6 -14.6
&rst iat = 101, 103, 104, 120,
r1 = -45.6, r2 = -44.6, r3 = -14.6, r4 = -13.6,
rk2 = 50.0, rk3 = 50.0, &end
# 4 CYT NU1: (4 DC O4')-(4 DC C1')-(4 DC C2')-(4 DC C3') 22.6 52.6
&rst iat = 103, 104, 120, 118,
r1 = 21.6, r2 = 22.6, r3 = 52.6, r4 = 53.6,
rk2 = 50.0, rk3 = 50.0, &end
# 4 CYT NU2: (4 DC C1')-(4 DC C2')-(4 DC C3')-(4 DC C4') -44.6 -14.6
&rst iat = 104, 120, 118, 101,
r1 = -45.6, r2 = -44.6, r3 = -14.6, r4 = -13.6,
rk2 = 50.0, rk3 = 50.0, &end
# 4 CYT NU3: (4 DC C2')-(4 DC C3')-(4 DC C4')-(4 DC O4') -3.7 26.3
&rst iat = 120, 118, 101, 103,
r1 = -4.7, r2 = -3.7, r3 = 26.3, r4 = 27.3,
rk2 = 50.0, rk3 = 50.0, &end
# 4 CYT NU4: (4 DC C3')-(4 DC C4')-(4 DC O4')-(4 DC C1') -3.7 26.3
&rst iat = 118, 101, 103, 104,
r1 = -4.7, r2 = -3.7, r3 = 26.3, r4 = 27.3,
rk2 = 50.0, rk3 = 50.0, &end
# 6 GUA NU0: (6 DG C4')-(6 DG O4')-(6 DG C1')-(6 DG C2') -50.4 -20.4
&rst iat = 163, 165, 166, 185,
r1 = -51.4, r2 = -50.4, r3 = -20.4, r4 = -19.4,
rk2 = 50.0, rk3 = 50.0, &end
# 6 GUA NU1: (6 DG O4')-(6 DG C1')-(6 DG C2')-(6 DG C3') 9.9 39.9
&rst iat = 165, 166, 185, 183,
r1 = 8.9, r2 = 9.9, r3 = 39.9, r4 = 40.9,
rk2 = 50.0, rk3 = 50.0, &end
# 6 GUA NU2: (6 DG C1')-(6 DG C2')-(6 DG C3')-(6 DG C4') -21.0 10.0
&rst iat = 166, 185, 183, 163,
r1 = -22.0, r2 = -21.0, r3 = 10.0, r4 = 11.0,
rk2 = 50.0, rk3 = 50.0, &end
# 6 GUA NU3: (6 DG C2')-(6 DG C3')-(6 DG C4')-(6 DG O4') -31.0 -1.0
&rst iat = 185, 183, 163, 165,
r1 = -32.0, r2 = -31.0, r3 = -1.0, r4 = 0.0,
rk2 = 50.0, rk3 = 50.0, &end
# 6 GUA NU4: (6 DG C3')-(6 DG C4')-(6 DG O4')-(6 DG C1') 16.3 46.3
&rst iat = 183, 163, 165, 166,
r1 = 15.3, r2 = 16.3, r3 = 46.3, r4 = 47.3,
rk2 = 50.0, rk3 = 50.0, &end
# 7 GUA NU0: (7 DG C4')-(7 DG O4')-(7 DG C1')-(7 DG C2') -43.5 -13.5
&rst iat = 196, 198, 199, 218,
r1 = -44.5, r2 = -43.5, r3 = -13.5, r4 = -12.5,
rk2 = 50.0, rk3 = 50.0, &end
# 7 GUA NU1: (7 DG O4')-(7 DG C1')-(7 DG C2')-(7 DG C3') 21.8 51.8
&rst iat = 198, 199, 218, 216,
r1 = 20.8, r2 = 21.8, r3 = 51.8, r4 = 52.8,
rk2 = 50.0, rk3 = 50.0, &end
# 7 GUA NU2: (7 DG C1')-(7 DG C2')-(7 DG C3')-(7 DG C4') -43.4 -13.4
&rst iat = 199, 218, 216, 196,
r1 = -44.4, r2 = -43.4, r3 = -13.4, r4 = -12.4,
rk2 = 50.0, rk3 = 50.0, &end
# 7 GUA NU3: (7 DG C2')-(7 DG C3')-(7 DG C4')-(7 DG O4') -4.1 25.9
&rst iat = 218, 216, 196, 198,
r1 = -5.1, r2 = -4.1, r3 = 25.9, r4 = 26.9,
rk2 = 50.0, rk3 = 50.0, &end
# 7 GUA NU4: (7 DG C3')-(7 DG C4')-(7 DG O4')-(7 DG C1') -4.1 25.9
&rst iat = 216, 196, 198, 199,
r1 = -5.1, r2 = -4.1, r3 = 25.9, r4 = 26.9,
rk2 = 50.0, rk3 = 50.0, &end
# 8 ADE NU0: (8 DA C4')-(8 DA O4')-(8 DA C1')-(8 DA C2') -37.7 0.0
&rst iat = 229, 231, 232, 250,
r1 = -38.7, r2 = -37.7, r3 = 0.0, r4 = 1.0,
rk2 = 50.0, rk3 = 50.0, &end
# 8 ADE NU1: (8 DA O4')-(8 DA C1')-(8 DA C2')-(8 DA C3') 15.6 45.6
&rst iat = 231, 232, 250, 248,
r1 = 14.6, r2 = 15.6, r3 = 45.6, r4 = 46.6,
rk2 = 50.0, rk3 = 50.0, &end
# 8 ADE NU2: (8 DA C1')-(8 DA C2')-(8 DA C3')-(8 DA C4') -43.9 -13.9
&rst iat = 232, 250, 248, 229,
r1 = -44.9, r2 = -43.9, r3 = -13.9, r4 = -12.9,
rk2 = 50.0, rk3 = 50.0, &end
# 8 ADE NU3: (8 DA C2')-(8 DA C3')-(8 DA C4')-(8 DA O4') -4.0 36.6
&rst iat = 250, 248, 229, 231,
r1 = -5.0, r2 = -4.0, r3 = 36.6, r4 = 37.6,
rk2 = 50.0, rk3 = 50.0, &end
# 8 ADE NU4: (8 DA C3')-(8 DA C4')-(8 DA O4')-(8 DA C1') -22.6 25.8
&rst iat = 248, 229, 231, 232,
r1 = -23.6, r2 = -22.6, r3 = 25.8, r4 = 26.8,
rk2 = 50.0, rk3 = 50.0, &end
# 9 CYT NU0: (9 DC C4')-(9 DC O4')-(9 DC C1')-(9 DC C2') -48.1 -18.1
&rst iat = 261, 263, 264, 280,
r1 = -49.1, r2 = -48.1, r3 = -18.1, r4 = -17.1,
rk2 = 50.0, rk3 = 50.0, &end
# 9 CYT NU1: (9 DC O4')-(9 DC C1')-(9 DC C2')-(9 DC C3') 19.8 49.8
&rst iat = 263, 264, 280, 278,
r1 = 18.8, r2 = 19.8, r3 = 49.8, r4 = 50.8,
rk2 = 50.0, rk3 = 50.0, &end
# 9 CYT NU2: (9 DC C1')-(9 DC C2')-(9 DC C3')-(9 DC C4') -37.9 -7.9
&rst iat = 264, 280, 278, 261,
r1 = -38.9, r2 = -37.9, r3 = -7.9, r4 = -6.9,
rk2 = 50.0, rk3 = 50.0, &end
# 9 CYT NU3: (9 DC C2')-(9 DC C3')-(9 DC C4')-(9 DC O4') -12.5 17.5
&rst iat = 280, 278, 261, 263,
r1 = -13.5, r2 = -12.5, r3 = 17.5, r4 = 18.5,
rk2 = 50.0, rk3 = 50.0, &end
# 9 CYT NU4: (9 DC C3')-(9 DC C4')-(9 DC O4')-(9 DC C1') 3.9 33.9
&rst iat = 278, 261, 263, 264,
r1 = 2.9, r2 = 3.9, r3 = 33.9, r4 = 34.9,
rk2 = 50.0, rk3 = 50.0, &end
# 10 GUA NU0: (10 DG3 C4')-(10 DG3 O4')-(10 DG3 C1')-(10 DG3 C2') -45.2 -15.2
&rst iat = 291, 293, 294, 313,
r1 = -46.2, r2 = -45.2, r3 = -15.2, r4 = -14.2,
rk2 = 50.0, rk3 = 50.0, &end
# 10 GUA NU1: (10 DG3 O4')-(10 DG3 C1')-(10 DG3 C2')-(10 DG3 C3') 22.6 52.6
&rst iat = 293, 294, 313, 311,
r1 = 21.6, r2 = 22.6, r3 = 52.6, r4 = 53.6,
rk2 = 50.0, rk3 = 50.0, &end
# 10 GUA NU2: (10 DG3 C1')-(10 DG3 C2')-(10 DG3 C3')-(10 DG3 C4') -44.4 -14.4
&rst iat = 294, 313, 311, 291,
r1 = -45.4, r2 = -44.4, r3 = -14.4, r4 = -13.4,
rk2 = 50.0, rk3 = 50.0, &end
# 10 GUA NU3: (10 DG3 C2')-(10 DG3 C3')-(10 DG3 C4')-(10 DG3 O4') -4.2 25.8
&rst iat = 313, 311, 291, 293,
r1 = -5.2, r2 = -4.2, r3 = 25.8, r4 = 26.8,
rk2 = 50.0, rk3 = 50.0, &end
# 10 GUA NU4: (10 DG3 C3')-(10 DG3 C4')-(10 DG3 O4')-(10 DG3 C1') -3.0 27.0
&rst iat = 311, 291, 293, 294,
r1 = -4.0, r2 = -3.0, r3 = 27.0, r4 = 28.0,
rk2 = 50.0, rk3 = 50.0, &end
# 11 CYT NU0: (11 DC5 C4')-(11 DC5 O4')-(11 DC5 C1')-(11 DC5 C2') -41.1 -11.1
&rst iat = 323, 325, 326, 342,
r1 = -42.1, r2 = -41.1, r3 = -11.1, r4 = -10.1,
rk2 = 50.0, rk3 = 50.0, &end
# 11 CYT NU1: (11 DC5 O4')-(11 DC5 C1')-(11 DC5 C2')-(11 DC5 C3') 20.8 50.8
&rst iat = 325, 326, 342, 340,
r1 = 19.8, r2 = 20.8, r3 = 50.8, r4 = 51.8,
rk2 = 50.0, rk3 = 50.0, &end
# 11 CYT NU2: (11 DC5 C1')-(11 DC5 C2')-(11 DC5 C3')-(11 DC5 C4') -44.7 -14.7
&rst iat = 326, 342, 340, 323,
r1 = -45.7, r2 = -44.7, r3 = -14.7, r4 = -13.7,
rk2 = 50.0, rk3 = 50.0, &end
# 11 CYT NU3: (11 DC5 C2')-(11 DC5 C3')-(11 DC5 C4')-(11 DC5 O4') -2.0 29.1
&rst iat = 342, 340, 323, 325,
r1 = -3.0, r2 = -2.0, r3 = 29.1, r4 = 30.1,
rk2 = 50.0, rk3 = 50.0, &end
# 11 CYT NU4: (11 DC5 C3')-(11 DC5 C4')-(11 DC5 O4')-(11 DC5 C1') -8.6 24.2
&rst iat = 340, 323, 325, 326,
r1 = -9.6, r2 = -8.6, r3 = 24.2, r4 = 25.2,
rk2 = 50.0, rk3 = 50.0, &end
# 12 GUA NU0: (12 DG C4')-(12 DG O4')-(12 DG C1')-(12 DG C2') -39.1 -9.1
&rst iat = 353, 355, 356, 375,
r1 = -40.1, r2 = -39.1, r3 = -9.1, r4 = -8.1,
rk2 = 50.0, rk3 = 50.0, &end
# 12 GUA NU1: (12 DG O4')-(12 DG C1')-(12 DG C2')-(12 DG C3') 19.8 49.8
&rst iat = 355, 356, 375, 373,
r1 = 18.8, r2 = 19.8, r3 = 49.8, r4 = 50.8,
rk2 = 50.0, rk3 = 50.0, &end
# 12 GUA NU2: (12 DG C1')-(12 DG C2')-(12 DG C3')-(12 DG C4') -45.8 -15.8
&rst iat = 356, 375, 373, 353,
r1 = -46.8, r2 = -45.8, r3 = -15.8, r4 = -14.8,
rk2 = 50.0, rk3 = 50.0, &end
# 12 GUA NU3: (12 DG C2')-(12 DG C3')-(12 DG C4')-(12 DG O4') 0.7 31.1
&rst iat = 375, 373, 353, 355,
r1 = -0.3, r2 = 0.7, r3 = 31.1, r4 = 32.1,
rk2 = 50.0, rk3 = 50.0, &end
# 12 GUA NU4: (12 DG C3')-(12 DG C4')-(12 DG O4')-(12 DG C1') -11.8 22.1
&rst iat = 373, 353, 355, 356,
r1 = -12.8, r2 = -11.8, r3 = 22.1, r4 = 23.1,
rk2 = 50.0, rk3 = 50.0, &end
# 13 THY NU0: (13 DT C4')-(13 DT O4')-(13 DT C1')-(13 DT C2') -27.2 12.5
&rst iat = 386, 388, 389, 407,
r1 = -28.2, r2 = -27.2, r3 = 12.5, r4 = 13.5,
rk2 = 50.0, rk3 = 50.0, &end
# 13 THY NU1: (13 DT O4')-(13 DT C1')-(13 DT C2')-(13 DT C3') 9.7 39.7
&rst iat = 388, 389, 407, 405,
r1 = 8.7, r2 = 9.7, r3 = 39.7, r4 = 40.7,
rk2 = 50.0, rk3 = 50.0, &end
# 13 THY NU2: (13 DT C1')-(13 DT C2')-(13 DT C3')-(13 DT C4') -49.6 -19.6
&rst iat = 389, 407, 405, 386,
r1 = -50.6, r2 = -49.6, r3 = -19.6, r4 = -18.6,
rk2 = 50.0, rk3 = 50.0, &end
# 13 THY NU3: (13 DT C2')-(13 DT C3')-(13 DT C4')-(13 DT O4') 13.0 43.0
&rst iat = 407, 405, 386, 388,
r1 = 12.0, r2 = 13.0, r3 = 43.0, r4 = 44.0,
rk2 = 50.0, rk3 = 50.0, &end
# 13 THY NU4: (13 DT C3')-(13 DT C4')-(13 DT O4')-(13 DT C1') -31.5 6.0
&rst iat = 405, 386, 388, 389,
r1 = -32.5, r2 = -31.5, r3 = 6.0, r4 = 7.0,
rk2 = 50.0, rk3 = 50.0, &end
# 14 CYT NU0: (14 DC C4')-(14 DC O4')-(14 DC C1')-(14 DC C2') -36.5 -6.5
&rst iat = 418, 420, 421, 437,
r1 = -37.5, r2 = -36.5, r3 = -6.5, r4 = -5.5,
rk2 = 50.0, rk3 = 50.0, &end
# 14 CYT NU1: (14 DC O4')-(14 DC C1')-(14 DC C2')-(14 DC C3') 18.1 48.1
&rst iat = 420, 421, 437, 435,
r1 = 17.1, r2 = 18.1, r3 = 48.1, r4 = 49.1,
rk2 = 50.0, rk3 = 50.0, &end
# 14 CYT NU2: (14 DC C1')-(14 DC C2')-(14 DC C3')-(14 DC C4') -45.8 -15.8
&rst iat = 421, 437, 435, 418,
r1 = -46.8, r2 = -45.8, r3 = -15.8, r4 = -14.8,
rk2 = 50.0, rk3 = 50.0, &end
# 14 CYT NU3: (14 DC C2')-(14 DC C3')-(14 DC C4')-(14 DC O4') 0.7 34.0
&rst iat = 437, 435, 418, 420,
r1 = -0.3, r2 = 0.7, r3 = 34.0, r4 = 35.0,
rk2 = 50.0, rk3 = 50.0, &end
# 14 CYT NU4: (14 DC C3')-(14 DC C4')-(14 DC O4')-(14 DC C1') -16.8 22.1
&rst iat = 435, 418, 420, 421,
r1 = -17.8, r2 = -16.8, r3 = 22.1, r4 = 23.1,
rk2 = 50.0, rk3 = 50.0, &end
# 15 CYT NU0: (15 DC C4')-(15 DC O4')-(15 DC C1')-(15 DC C2') -44.7 -14.7
&rst iat = 448, 450, 451, 467,
r1 = -45.7, r2 = -44.7, r3 = -14.7, r4 = -13.7,
rk2 = 50.0, rk3 = 50.0, &end
# 15 CYT NU1: (15 DC O4')-(15 DC C1')-(15 DC C2')-(15 DC C3') 20.2 50.2
&rst iat = 450, 451, 467, 465,
r1 = 19.2, r2 = 20.2, r3 = 50.2, r4 = 51.2,
rk2 = 50.0, rk3 = 50.0, &end
# 15 CYT NU2: (15 DC C1')-(15 DC C2')-(15 DC C3')-(15 DC C4') -40.2 -10.2
&rst iat = 451, 467, 465, 448,
r1 = -41.2, r2 = -40.2, r3 = -10.2, r4 = -9.2,
rk2 = 50.0, rk3 = 50.0, &end
# 15 CYT NU3: (15 DC C2')-(15 DC C3')-(15 DC C4')-(15 DC O4') -10.6 24.2
&rst iat = 467, 465, 448, 450,
r1 = -11.6, r2 = -10.6, r3 = 24.2, r4 = 25.2,
rk2 = 50.0, rk3 = 50.0, &end
# 15 CYT NU4: (15 DC C3')-(15 DC C4')-(15 DC O4')-(15 DC C1') -1.9 30.3
&rst iat = 465, 448, 450, 451,
r1 = -2.9, r2 = -1.9, r3 = 30.3, r4 = 31.3,
rk2 = 50.0, rk3 = 50.0, &end
# 16 THY NU0: (16 DT C4')-(16 DT O4')-(16 DT C1')-(16 DT C2') -40.2 -10.2
&rst iat = 478, 480, 481, 499,
r1 = -41.2, r2 = -40.2, r3 = -10.2, r4 = -9.2,
rk2 = 50.0, rk3 = 50.0, &end
# 16 THY NU1: (16 DT O4')-(16 DT C1')-(16 DT C2')-(16 DT C3') 19.2 49.2
&rst iat = 480, 481, 499, 497,
r1 = 18.2, r2 = 19.2, r3 = 49.2, r4 = 50.2,
rk2 = 50.0, rk3 = 50.0, &end
# 16 THY NU2: (16 DT C1')-(16 DT C2')-(16 DT C3')-(16 DT C4') -39.2 -9.2
&rst iat = 481, 499, 497, 478,
r1 = -40.2, r2 = -39.2, r3 = -9.2, r4 = -8.2,
rk2 = 50.0, rk3 = 50.0, &end
# 16 THY NU3: (16 DT C2')-(16 DT C3')-(16 DT C4')-(16 DT O4') -13.8 31.1
&rst iat = 499, 497, 478, 480,
r1 = -14.8, r2 = -13.8, r3 = 31.1, r4 = 32.1,
rk2 = 50.0, rk3 = 50.0, &end
# 16 THY NU4: (16 DT C3')-(16 DT C4')-(16 DT O4')-(16 DT C1') -11.8 32.3
&rst iat = 497, 478, 480, 481,
r1 = -12.8, r2 = -11.8, r3 = 32.3, r4 = 33.3,
rk2 = 50.0, rk3 = 50.0, &end
# 17 GUA NU0: (17 DG C4')-(17 DG O4')-(17 DG C1')-(17 DG C2') -35.5 -5.5
&rst iat = 510, 512, 513, 532,
r1 = -36.5, r2 = -35.5, r3 = -5.5, r4 = -4.5,
rk2 = 50.0, rk3 = 50.0, &end
# 17 GUA NU1: (17 DG O4')-(17 DG C1')-(17 DG C2')-(17 DG C3') 19.8 49.8
&rst iat = 512, 513, 532, 530,
r1 = 18.8, r2 = 19.8, r3 = 49.8, r4 = 50.8,
rk2 = 50.0, rk3 = 50.0, &end
# 17 GUA NU2: (17 DG C1')-(17 DG C2')-(17 DG C3')-(17 DG C4') -50.8 -20.8
&rst iat = 513, 532, 530, 510,
r1 = -51.8, r2 = -50.8, r3 = -20.8, r4 = -19.8,
rk2 = 50.0, rk3 = 50.0, &end
# 17 GUA NU3: (17 DG C2')-(17 DG C3')-(17 DG C4')-(17 DG O4') 8.1 38.1
&rst iat = 532, 530, 510, 512,
r1 = 7.1, r2 = 8.1, r3 = 38.1, r4 = 39.1,
rk2 = 50.0, rk3 = 50.0, &end
# 17 GUA NU4: (17 DG C3')-(17 DG C4')-(17 DG O4')-(17 DG C1') -16.6 13.4
&rst iat = 530, 510, 512, 513,
r1 = -17.6, r2 = -16.6, r3 = 13.4, r4 = 14.4,
rk2 = 50.0, rk3 = 50.0, &end
# 18 GUA NU0: (18 DG C4')-(18 DG O4')-(18 DG C1')-(18 DG C2') -42.0 -12.0
&rst iat = 543, 545, 546, 565,
r1 = -43.0, r2 = -42.0, r3 = -12.0, r4 = -11.0,
rk2 = 50.0, rk3 = 50.0, &end
# 18 GUA NU1: (18 DG O4')-(18 DG C1')-(18 DG C2')-(18 DG C3') 21.3 51.3
&rst iat = 545, 546, 565, 563,
r1 = 20.3, r2 = 21.3, r3 = 51.3, r4 = 52.3,
rk2 = 50.0, rk3 = 50.0, &end
# 18 GUA NU2: (18 DG C1')-(18 DG C2')-(18 DG C3')-(18 DG C4') -44.5 -14.5
&rst iat = 546, 565, 563, 543,
r1 = -45.5, r2 = -44.5, r3 = -14.5, r4 = -13.5,
rk2 = 50.0, rk3 = 50.0, &end
# 18 GUA NU3: (18 DG C2')-(18 DG C3')-(18 DG C4')-(18 DG O4') -2.2 27.8
&rst iat = 565, 563, 543, 545,
r1 = -3.2, r2 = -2.2, r3 = 27.8, r4 = 28.8,
rk2 = 50.0, rk3 = 50.0, &end
# 18 GUA NU4: (18 DG C3')-(18 DG C4')-(18 DG O4')-(18 DG C1') -6.6 24.2
&rst iat = 563, 543, 545, 546,
r1 = -7.6, r2 = -6.6, r3 = 24.2, r4 = 25.2,
rk2 = 50.0, rk3 = 50.0, &end
# 19 ADE NU0: (19 DA C4')-(19 DA O4')-(19 DA C1')-(19 DA C2') -40.2 -10.2
&rst iat = 576, 578, 579, 597,
r1 = -41.2, r2 = -40.2, r3 = -10.2, r4 = -9.2,
rk2 = 50.0, rk3 = 50.0, &end
# 19 ADE NU1: (19 DA O4')-(19 DA C1')-(19 DA C2')-(19 DA C3') 19.8 49.8
&rst iat = 578, 579, 597, 595,
r1 = 18.8, r2 = 19.8, r3 = 49.8, r4 = 50.8,
rk2 = 50.0, rk3 = 50.0, &end
# 19 ADE NU2: (19 DA C1')-(19 DA C2')-(19 DA C3')-(19 DA C4') -40.8 -10.8
&rst iat = 579, 597, 595, 576,
r1 = -41.8, r2 = -40.8, r3 = -10.8, r4 = -9.8,
rk2 = 50.0, rk3 = 50.0, &end
# 19 ADE NU3: (19 DA C2')-(19 DA C3')-(19 DA C4')-(19 DA O4') -10.6 31.1
&rst iat = 597, 595, 576, 578,
r1 = -11.6, r2 = -10.6, r3 = 31.1, r4 = 32.1,
rk2 = 50.0, rk3 = 50.0, &end
# 19 ADE NU4: (19 DA C3')-(19 DA C4')-(19 DA O4')-(19 DA C1') -11.8 30.3
&rst iat = 595, 576, 578, 579,
r1 = -12.8, r2 = -11.8, r3 = 30.3, r4 = 31.3,
rk2 = 50.0, rk3 = 50.0, &end
# 20 CYT NU0: (20 DC3 C4')-(20 DC3 O4')-(20 DC3 C1')-(20 DC3 C2') -47.9 -17.9
&rst iat = 608, 610, 611, 627,
r1 = -48.9, r2 = -47.9, r3 = -17.9, r4 = -16.9,
rk2 = 50.0, rk3 = 50.0, &end
# 20 CYT NU1: (20 DC3 O4')-(20 DC3 C1')-(20 DC3 C2')-(20 DC3 C3') 15.8 45.8
&rst iat = 610, 611, 627, 625,
r1 = 14.8, r2 = 15.8, r3 = 45.8, r4 = 46.8,
rk2 = 50.0, rk3 = 50.0, &end
# 20 CYT NU2: (20 DC3 C1')-(20 DC3 C2')-(20 DC3 C3')-(20 DC3 C4') -34.3 -0.7
&rst iat = 611, 627, 625, 608,
r1 = -35.3, r2 = -34.3, r3 = -0.7, r4 = 0.3,
rk2 = 50.0, rk3 = 50.0, &end
# 20 CYT NU3: (20 DC3 C2')-(20 DC3 C3')-(20 DC3 C4')-(20 DC3 O4') -22.1 17.5
&rst iat = 627, 625, 608, 610,
r1 = -23.1, r2 = -22.1, r3 = 17.5, r4 = 18.5,
rk2 = 50.0, rk3 = 50.0, &end
# 20 CYT NU4: (20 DC3 C3')-(20 DC3 C4')-(20 DC3 O4')-(20 DC3 C1') 6.1 36.4
&rst iat = 625, 608, 610, 611,
r1 = 5.1, r2 = 6.1, r3 = 36.4, r4 = 37.4,
rk2 = 50.0, rk3 = 50.0, &end
#==================================================================================
# 631 atoms read from pdb file CaAG.pdb.
# no rsts: az C4, abgz A5, a G6
# 1 GUA EPSILN: (1 DG5 C4')-(1 DG5 C3')-(1 DG5 O3')-(2 DT P) 174.0 214.0
&rst iat = 6, 26, 31, 32,
r1 = 154.5, r2 = 174.0, r3 = 214.0, r4 = 225.5,
rk2 = 50.0, rk3 = 50.0, &end
# 2 THY EPSILN: (2 DT C4')-(2 DT C3')-(2 DT O3')-(3 DC P) 178.0 198.0
&rst iat = 39, 58, 63, 64,
r1 = 168.5, r2 = 178.0, r3 = 198.0, r4 = 218.5,
rk2 = 50.0, rk3 = 50.0, &end
# 3 CYT EPSILN: (3 DC C4')-(3 DC C3')-(3 DC O3')-(4 DC P) 172.0 212.0
&rst iat = 71, 88, 93, 94,
r1 = 152.5, r2 = 172.0, r3 = 212.0, r4 = 232.5,
rk2 = 50.0, rk3 = 50.0, &end
# 4 CYT EPSILN: (4 DC C4')-(4 DC C3')-(4 DC O3')-(5 DA P) 169.0 194.0
&rst iat = 101, 118, 123, 124,
r1 = 149.5, r2 = 169.0, r3 = 194.0, r4 = 214.5,
rk2 = 50.0, rk3 = 50.0, &end
# 5 ADE EPSILN: (5 DA C4')-(5 DA C3')-(5 DA O3')-(6 DG P) 194.0 218.0
&rst iat = 131, 150, 155, 156,
r1 = 174.5, r2 = 194.0, r3 = 218.0, r4 = 238.5,
rk2 = 50.0, rk3 = 50.0, &end
# 6 GUA EPSILN: (6 DG C4')-(6 DG C3')-(6 DG O3')-(7 DG P) 177.0 197.0
&rst iat = 163, 183, 188, 189,
r1 = 157.5, r2 = 177.0, r3 = 197.0, r4 = 217.5,
rk2 = 50.0, rk3 = 50.0, &end
# 7 GUA EPSILN: (7 DG C4')-(7 DG C3')-(7 DG O3')-(8 DA P) 181.0 201.0
&rst iat = 196, 216, 221, 222,
r1 = 161.5, r2 = 181.0, r3 = 201.0, r4 = 221.5,
rk2 = 50.0, rk3 = 50.0, &end
# 8 ADE EPSILN: (8 DA C4')-(8 DA C3')-(8 DA O3')-(9 DC P) 179.0 199.0
&rst iat = 229, 248, 253, 254,
r1 = 159.5, r2 = 179.0, r3 = 199.0, r4 = 219.5,
rk2 = 50.0, rk3 = 50.0, &end
# 9 CYT EPSILN: (9 DC C4')-(9 DC C3')-(9 DC O3')-(10 DG3 P) 182.0 206.0
&rst iat = 261, 278, 283, 284,
r1 = 162.5, r2 = 182.0, r3 = 206.0, r4 = 226.5,
rk2 = 50.0, rk3 = 50.0, &end
# 11 CYT EPSILN: (11 DC5 C4')-(11 DC5 C3')-(11 DC5 O3')-(12 DG P) 183.0 213.0
&rst iat = 323, 340, 345, 346,
r1 = 163.5, r2 = 183.0, r3 = 213.0, r4 = 223.5,
rk2 = 50.0, rk3 = 50.0, &end
# 12 GUA EPSILN: (12 DG C4')-(12 DG C3')-(12 DG O3')-(13 DT P) 176.0 196.0
&rst iat = 353, 373, 378, 379,
r1 = 156.5, r2 = 176.0, r3 = 196.0, r4 = 216.5,
rk2 = 50.0, rk3 = 50.0, &end
# 13 THY EPSILN: (13 DT C4')-(13 DT C3')-(13 DT O3')-(14 DC P) 174.0 194.0
&rst iat = 386, 405, 410, 411,
r1 = 154.5, r2 = 174.0, r3 = 194.0, r4 = 214.5,
rk2 = 50.0, rk3 = 50.0, &end
# 14 CYT EPSILN: (14 DC C4')-(14 DC C3')-(14 DC O3')-(15 DC P) 184.0 204.0
&rst iat = 418, 435, 440, 441,
r1 = 164.5, r2 = 184.0, r3 = 204.0, r4 = 224.5,
rk2 = 50.0, rk3 = 50.0, &end
# 15 CYT EPSILN: (15 DC C4')-(15 DC C3')-(15 DC O3')-(16 DT P) 157.0 207.0
&rst iat = 448, 465, 470, 471,
r1 = 137.5, r2 = 157.0, r3 = 207.0, r4 = 227.5,
rk2 = 50.0, rk3 = 50.0, &end
# 16 THY EPSILN: (16 DT C4')-(16 DT C3')-(16 DT O3')-(17 DG P) 166.0 216.0
&rst iat = 478, 497, 502, 503,
r1 = 146.5, r2 = 166.0, r3 = 216.0, r4 = 226.5,
rk2 = 50.0, rk3 = 50.0, &end
# 17 GUA EPSILN: (17 DG C4')-(17 DG C3')-(17 DG O3')-(18 DG P) 180.0 200.0
&rst iat = 510, 530, 535, 536,
r1 = 160.5, r2 = 180.0, r3 = 200.0, r4 = 220.5,
rk2 = 50.0, rk3 = 50.0, &end
# 18 GUA EPSILN: (18 DG C4')-(18 DG C3')-(18 DG O3')-(19 DA P) 179.0 203.0
&rst iat = 543, 563, 568, 569,
r1 = 159.5, r2 = 179.0, r3 = 203.0, r4 = 223.5,
rk2 = 50.0, rk3 = 50.0, &end
# 19 ADE EPSILN: (19 DA C4')-(19 DA C3')-(19 DA O3')-(20 DC3 P) 181.0 201.0
&rst iat = 576, 595, 600, 601,
r1 = 161.5, r2 = 181.0, r3 = 201.0, r4 = 221.5,
rk2 = 50.0, rk3 = 50.0, &end
# 1 GUA ZETA: (1 DG5 C3')-(1 DG5 O3')-(2 DT P)-(2 DT O5') 150.0 315.0
&rst iat = 26, 31, 32, 35,
r1 = 130.0, r2 = 150.0, r3 = 315.0, r4 = 335.0,
rk2 = 50.0, rk3 = 50.0, &end
# 2 THY ZETA: (2 DT C3')-(2 DT O3')-(3 DC P)-(3 DC O5') 150.0 315.0
&rst iat = 58, 63, 64, 67,
r1 = 130.0, r2 = 150.0, r3 = 315.0, r4 = 335.0,
rk2 = 50.0, rk3 = 50.0, &end
# 3 CYT ZETA: (3 DC C3')-(3 DC O3')-(4 DC P)-(4 DC O5') 150.0 315.0
&rst iat = 88, 93, 94, 97,
r1 = 130.0, r2 = 150.0, r3 = 315.0, r4 = 335.0,
rk2 = 50.0, rk3 = 50.0, &end
#======================================================================
# 4 CYT ZETA: (4 DC C3')-(4 DC O3')-(5 DA P)-(5 DA O5') 150.0 315.0
# &rst iat = 118, 123, 124, 127,
# r1 = 130.0, r2 = 150.0, r3 = 315.0, r4 = 335.0,
# rk2 = 50.0, rk3 = 50.0, &end
#=======================================================================
# 6 GUA ZETA: (6 DG C3')-(6 DG O3')-(7 DG P)-(7 DG O5') 150.0 315.0
&rst iat = 183, 188, 189, 192,
r1 = 130.0, r2 = 150.0, r3 = 315.0, r4 = 335.0,
rk2 = 50.0, rk3 = 50.0, &end
# 7 GUA ZETA: (7 DG C3')-(7 DG O3')-(8 DA P)-(8 DA O5') 150.0 315.0
&rst iat = 216, 221, 222, 225,
r1 = 130.0, r2 = 150.0, r3 = 315.0, r4 = 335.0,
rk2 = 50.0, rk3 = 50.0, &end
# 8 ADE ZETA: (8 DA C3')-(8 DA O3')-(9 DC P)-(9 DC O5') 150.0 315.0
&rst iat = 248, 253, 254, 257,
r1 = 130.0, r2 = 150.0, r3 = 315.0, r4 = 335.0,
rk2 = 50.0, rk3 = 50.0, &end
# 9 CYT ZETA: (9 DC C3')-(9 DC O3')-(10 DG3 P)-(10 DG3 O5') 150.0 315.0
&rst iat = 278, 283, 284, 287,
r1 = 130.0, r2 = 150.0, r3 = 315.0, r4 = 335.0,
rk2 = 50.0, rk3 = 50.0, &end
# 11 CYT ZETA: (11 DC5 C3')-(11 DC5 O3')-(12 DG P)-(12 DG O5') 150.0 315.0
&rst iat = 340, 345, 346, 349,
r1 = 130.0, r2 = 150.0, r3 = 315.0, r4 = 335.0,
rk2 = 50.0, rk3 = 50.0, &end
# 12 GUA ZETA: (12 DG C3')-(12 DG O3')-(13 DT P)-(13 DT O5') 150.0 315.0
&rst iat = 373, 378, 379, 382,
r1 = 130.0, r2 = 150.0, r3 = 315.0, r4 = 335.0,
rk2 = 50.0, rk3 = 50.0, &end
# 13 THY ZETA: (13 DT C3')-(13 DT O3')-(14 DC P)-(14 DC O5') 150.0 315.0
&rst iat = 405, 410, 411, 414,
r1 = 130.0, r2 = 150.0, r3 = 315.0, r4 = 335.0,
rk2 = 50.0, rk3 = 50.0, &end
# 14 CYT ZETA: (14 DC C3')-(14 DC O3')-(15 DC P)-(15 DC O5') 150.0 315.0
&rst iat = 435, 440, 441, 444,
r1 = 130.0, r2 = 150.0, r3 = 315.0, r4 = 335.0,
rk2 = 50.0, rk3 = 50.0, &end
# 15 CYT ZETA: (15 DC C3')-(15 DC O3')-(16 DT P)-(16 DT O5') 150.0 315.0
&rst iat = 465, 470, 471, 474,
r1 = 130.0, r2 = 150.0, r3 = 315.0, r4 = 335.0,
rk2 = 50.0, rk3 = 50.0, &end
# 16 THY ZETA: (16 DT C3')-(16 DT O3')-(17 DG P)-(17 DG O5') 150.0 315.0
&rst iat = 497, 502, 503, 506,
r1 = 130.0, r2 = 150.0, r3 = 315.0, r4 = 335.0,
rk2 = 50.0, rk3 = 50.0, &end
# 17 GUA ZETA: (17 DG C3')-(17 DG O3')-(18 DG P)-(18 DG O5') 150.0 315.0
&rst iat = 530, 535, 536, 539,
r1 = 130.0, r2 = 150.0, r3 = 315.0, r4 = 335.0,
rk2 = 50.0, rk3 = 50.0, &end
# 18 GUA ZETA: (18 DG C3')-(18 DG O3')-(19 DA P)-(19 DA O5') 150.0 315.0
&rst iat = 563, 568, 569, 572,
r1 = 130.0, r2 = 150.0, r3 = 315.0, r4 = 335.0,
rk2 = 50.0, rk3 = 50.0, &end
# 19 ADE ZETA: (19 DA C3')-(19 DA O3')-(20 DC3 P)-(20 DC3 O5') 150.0 315.0
&rst iat = 595, 600, 601, 604,
r1 = 130.0, r2 = 150.0, r3 = 315.0, r4 = 335.0,
rk2 = 50.0, rk3 = 50.0, &end
# 2 THY ALPHA: (1 DG5 O3')-(2 DT P)-(2 DT O5')-(2 DT C5') 270.0 330.0
&rst iat = 31, 32, 35, 36,
r1 = 250.1, r2 = 270.0, r3 = 330.0, r4 = 350.1,
rk2 = 50.0, rk3 = 50.0, &end
# 3 CYT ALPHA: (2 DT O3')-(3 DC P)-(3 DC O5')-(3 DC C5') 270.0 330.0
&rst iat = 63, 64, 67, 68,
r1 = 250.1, r2 = 270.0, r3 = 330.0, r4 = 350.1,
rk2 = 50.0, rk3 = 50.0, &end
#====================================================================
# 4 CYT ALPHA: (3 DC O3')-(4 DC P)-(4 DC O5')-(4 DC C5') 270.0 330.0
# &rst iat = 93, 94, 97, 98,
# r1 = 250.1, r2 = 270.0, r3 = 330.0, r4 = 350.1,
# rk2 = 50.0, rk3 = 50.0, &end
#=====================================================================
# 6 GUA ALPHA: (5 DA O3')-(6 DG P)-(6 DG O5')-(6 DG C5') 270.0 330.0
&rst iat = 155, 156, 159, 160,
r1 = 250.1, r2 = 270.0, r3 = 330.0, r4 = 350.1,
rk2 = 50.0, rk3 = 50.0, &end
# 7 GUA ALPHA: (6 DG O3')-(7 DG P)-(7 DG O5')-(7 DG C5') 270.0 330.0
&rst iat = 188, 189, 192, 193,
r1 = 250.1, r2 = 270.0, r3 = 330.0, r4 = 350.1,
rk2 = 50.0, rk3 = 50.0, &end
# 8 ADE ALPHA: (7 DG O3')-(8 DA P)-(8 DA O5')-(8 DA C5') 270.0 330.0
&rst iat = 221, 222, 225, 226,
r1 = 250.1, r2 = 270.0, r3 = 330.0, r4 = 350.1,
rk2 = 50.0, rk3 = 50.0, &end
# 9 CYT ALPHA: (8 DA O3')-(9 DC P)-(9 DC O5')-(9 DC C5') 270.0 330.0
&rst iat = 253, 254, 257, 258,
r1 = 250.1, r2 = 270.0, r3 = 330.0, r4 = 350.1,
rk2 = 50.0, rk3 = 50.0, &end
# 10 GUA ALPHA: (9 DC O3')-(10 DG3 P)-(10 DG3 O5')-(10 DG3 C5') 270.0 330.0
&rst iat = 283, 284, 287, 288,
r1 = 250.1, r2 = 270.0, r3 = 330.0, r4 = 350.1,
rk2 = 50.0, rk3 = 50.0, &end
# 12 GUA ALPHA: (11 DC5 O3')-(12 DG P)-(12 DG O5')-(12 DG C5') 270.0 330.0
&rst iat = 345, 346, 349, 350,
r1 = 250.1, r2 = 270.0, r3 = 330.0, r4 = 350.1,
rk2 = 50.0, rk3 = 50.0, &end
# 13 THY ALPHA: (12 DG O3')-(13 DT P)-(13 DT O5')-(13 DT C5') 270.0 330.0
&rst iat = 378, 379, 382, 383,
r1 = 250.1, r2 = 270.0, r3 = 330.0, r4 = 350.1,
rk2 = 50.0, rk3 = 50.0, &end
# 14 CYT ALPHA: (13 DT O3')-(14 DC P)-(14 DC O5')-(14 DC C5') 270.0 330.0
&rst iat = 410, 411, 414, 415,
r1 = 250.1, r2 = 270.0, r3 = 330.0, r4 = 350.1,
rk2 = 50.0, rk3 = 50.0, &end
# 15 CYT ALPHA: (14 DC O3')-(15 DC P)-(15 DC O5')-(15 DC C5') 270.0 330.0
&rst iat = 440, 441, 444, 445,
r1 = 250.1, r2 = 270.0, r3 = 330.0, r4 = 350.1,
rk2 = 50.0, rk3 = 50.0, &end
# 16 THY ALPHA: (15 DC O3')-(16 DT P)-(16 DT O5')-(16 DT C5') 270.0 330.0
&rst iat = 470, 471, 474, 475,
r1 = 250.1, r2 = 270.0, r3 = 330.0, r4 = 350.1,
rk2 = 50.0, rk3 = 50.0, &end
# 17 GUA ALPHA: (16 DT O3')-(17 DG P)-(17 DG O5')-(17 DG C5') 270.0 330.0
&rst iat = 502, 503, 506, 507,
r1 = 250.1, r2 = 270.0, r3 = 330.0, r4 = 350.1,
rk2 = 50.0, rk3 = 50.0, &end
# 18 GUA ALPHA: (17 DG O3')-(18 DG P)-(18 DG O5')-(18 DG C5') 270.0 330.0
&rst iat = 535, 536, 539, 540,
r1 = 250.1, r2 = 270.0, r3 = 330.0, r4 = 350.1,
rk2 = 50.0, rk3 = 50.0, &end
# 19 ADE ALPHA: (18 DG O3')-(19 DA P)-(19 DA O5')-(19 DA C5') 270.0 330.0
&rst iat = 568, 569, 572, 573,
r1 = 250.1, r2 = 270.0, r3 = 330.0, r4 = 350.1,
rk2 = 50.0, rk3 = 50.0, &end
# 20 CYT ALPHA: (19 DA O3')-(20 DC3 P)-(20 DC3 O5')-(20 DC3 C5') 270.0 330.0
&rst iat = 600, 601, 604, 605,
r1 = 250.1, r2 = 270.0, r3 = 330.0, r4 = 350.1,
rk2 = 50.0, rk3 = 50.0, &end
# 2 THY BETA: (2 DT P)-(2 DT O5')-(2 DT C5')-(2 DT C4') 135.0 215.0
&rst iat = 32, 35, 36, 39,
r1 = 115.2, r2 = 135.0, r3 = 215.0, r4 = 235.2,
rk2 = 50.0, rk3 = 50.0, &end
# 3 CYT BETA: (3 DC P)-(3 DC O5')-(3 DC C5')-(3 DC C4') 135.0 215.0
&rst iat = 64, 67, 68, 71,
r1 = 115.2, r2 = 135.0, r3 = 215.0, r4 = 235.2,
rk2 = 50.0, rk3 = 50.0, &end
# 4 CYT BETA: (4 DC P)-(4 DC O5')-(4 DC C5')-(4 DC C4') 135.0 215.0
&rst iat = 94, 97, 98, 101,
r1 = 115.2, r2 = 135.0, r3 = 215.0, r4 = 235.2,
rk2 = 50.0, rk3 = 50.0, &end
# 6 GUA BETA: (6 DG P)-(6 DG O5')-(6 DG C5')-(6 DG C4') 135.0 215.0
&rst iat = 156, 159, 160, 163,
r1 = 115.2, r2 = 135.0, r3 = 215.0, r4 = 235.2,
rk2 = 50.0, rk3 = 50.0, &end
# 7 GUA BETA: (7 DG P)-(7 DG O5')-(7 DG C5')-(7 DG C4') 135.0 215.0
&rst iat = 189, 192, 193, 196,
r1 = 115.2, r2 = 135.0, r3 = 215.0, r4 = 235.2,
rk2 = 50.0, rk3 = 50.0, &end
# 8 ADE BETA: (8 DA P)-(8 DA O5')-(8 DA C5')-(8 DA C4') 135.0 215.0
&rst iat = 222, 225, 226, 229,
r1 = 115.2, r2 = 135.0, r3 = 215.0, r4 = 235.2,
rk2 = 50.0, rk3 = 50.0, &end
# 9 CYT BETA: (9 DC P)-(9 DC O5')-(9 DC C5')-(9 DC C4') 135.0 215.0
&rst iat = 254, 257, 258, 261,
r1 = 115.2, r2 = 135.0, r3 = 215.0, r4 = 235.2,
rk2 = 50.0, rk3 = 50.0, &end
# 10 GUA BETA: (10 DG3 P)-(10 DG3 O5')-(10 DG3 C5')-(10 DG3 C4') 135.0 215.0
&rst iat = 284, 287, 288, 291,
r1 = 115.2, r2 = 135.0, r3 = 215.0, r4 = 235.2,
rk2 = 50.0, rk3 = 50.0, &end
# 12 GUA BETA: (12 DG P)-(12 DG O5')-(12 DG C5')-(12 DG C4') 135.0 215.0
&rst iat = 346, 349, 350, 353,
r1 = 115.2, r2 = 135.0, r3 = 215.0, r4 = 235.2,
rk2 = 50.0, rk3 = 50.0, &end
# 13 THY BETA: (13 DT P)-(13 DT O5')-(13 DT C5')-(13 DT C4') 135.0 215.0
&rst iat = 379, 382, 383, 386,
r1 = 115.2, r2 = 135.0, r3 = 215.0, r4 = 235.2,
rk2 = 50.0, rk3 = 50.0, &end
# 14 CYT BETA: (14 DC P)-(14 DC O5')-(14 DC C5')-(14 DC C4') 135.0 215.0
&rst iat = 411, 414, 415, 418,
r1 = 115.2, r2 = 135.0, r3 = 215.0, r4 = 235.2,
rk2 = 50.0, rk3 = 50.0, &end
# 15 CYT BETA: (15 DC P)-(15 DC O5')-(15 DC C5')-(15 DC C4') 135.0 215.0
&rst iat = 441, 444, 445, 448,
r1 = 115.2, r2 = 135.0, r3 = 215.0, r4 = 235.2,
rk2 = 50.0, rk3 = 50.0, &end
# 16 THY BETA: (16 DT P)-(16 DT O5')-(16 DT C5')-(16 DT C4') 135.0 215.0
&rst iat = 471, 474, 475, 478,
r1 = 115.2, r2 = 135.0, r3 = 215.0, r4 = 235.2,
rk2 = 50.0, rk3 = 50.0, &end
# 17 GUA BETA: (17 DG P)-(17 DG O5')-(17 DG C5')-(17 DG C4') 135.0 215.0
&rst iat = 503, 506, 507, 510,
r1 = 115.2, r2 = 135.0, r3 = 215.0, r4 = 235.2,
rk2 = 50.0, rk3 = 50.0, &end
# 18 GUA BETA: (18 DG P)-(18 DG O5')-(18 DG C5')-(18 DG C4') 135.0 215.0
&rst iat = 536, 539, 540, 543,
r1 = 115.2, r2 = 135.0, r3 = 215.0, r4 = 235.2,
rk2 = 50.0, rk3 = 50.0, &end
# 19 ADE BETA: (19 DA P)-(19 DA O5')-(19 DA C5')-(19 DA C4') 135.0 215.0
&rst iat = 569, 572, 573, 576,
r1 = 115.2, r2 = 135.0, r3 = 215.0, r4 = 235.2,
rk2 = 50.0, rk3 = 50.0, &end
# 20 CYT BETA: (20 DC3 P)-(20 DC3 O5')-(20 DC3 C5')-(20 DC3 C4') 135.0 215.0
&rst iat = 601, 604, 605, 608,
r1 = 115.2, r2 = 135.0, r3 = 215.0, r4 = 235.2,
rk2 = 50.0, rk3 = 50.0, &end
# 1 GUA GAMMA: (1 DG5 O5')-(1 DG5 C5')-(1 DG5 C4')-(1 DG5 C3') 30.0 90.0
&rst iat = 2, 3, 6, 26,
r1 = 10.3, r2 = 30.0, r3 = 90.0, r4 = 110.3,
rk2 = 50.0, rk3 = 50.0, &end
# 2 THY GAMMA: (2 DT O5')-(2 DT C5')-(2 DT C4')-(2 DT C3') 30.0 90.0
&rst iat = 35, 36, 39, 58,
r1 = 10.3, r2 = 30.0, r3 = 90.0, r4 = 110.3,
rk2 = 50.0, rk3 = 50.0, &end
# 3 CYT GAMMA: (3 DC O5')-(3 DC C5')-(3 DC C4')-(3 DC C3') 30.0 90.0
&rst iat = 67, 68, 71, 88,
r1 = 10.3, r2 = 30.0, r3 = 90.0, r4 = 110.3,
rk2 = 50.0, rk3 = 50.0, &end
# 4 CYT GAMMA: (4 DC O5')-(4 DC C5')-(4 DC C4')-(4 DC C3') 30.0 90.0
&rst iat = 97, 98, 101, 118,
r1 = 10.3, r2 = 30.0, r3 = 90.0, r4 = 110.3,
rk2 = 50.0, rk3 = 50.0, &end
#======================================================================
# 5 ADE GAMMA: (5 DA O5')-(5 DA C5')-(5 DA C4')-(5 DA C3') 30.0 90.0
# &rst iat = 127, 128, 131, 150,
# r1 = 10.3, r2 = 30.0, r3 = 90.0, r4 = 110.3,
# rk2 = 50.0, rk3 = 50.0, &end
#======================================================================
# 6 GUA GAMMA: (6 DG O5')-(6 DG C5')-(6 DG C4')-(6 DG C3') 30.0 90.0
&rst iat = 159, 160, 163, 183,
r1 = 10.3, r2 = 30.0, r3 = 90.0, r4 = 110.3,
rk2 = 50.0, rk3 = 50.0, &end
# 7 GUA GAMMA: (7 DG O5')-(7 DG C5')-(7 DG C4')-(7 DG C3') 30.0 90.0
&rst iat = 192, 193, 196, 216,
r1 = 10.3, r2 = 30.0, r3 = 90.0, r4 = 110.3,
rk2 = 50.0, rk3 = 50.0, &end
# 8 ADE GAMMA: (8 DA O5')-(8 DA C5')-(8 DA C4')-(8 DA C3') 30.0 90.0
&rst iat = 225, 226, 229, 248,
r1 = 10.3, r2 = 30.0, r3 = 90.0, r4 = 110.3,
rk2 = 50.0, rk3 = 50.0, &end
# 9 CYT GAMMA: (9 DC O5')-(9 DC C5')-(9 DC C4')-(9 DC C3') 30.0 90.0
&rst iat = 257, 258, 261, 278,
r1 = 10.3, r2 = 30.0, r3 = 90.0, r4 = 110.3,
rk2 = 50.0, rk3 = 50.0, &end
# 10 GUA GAMMA: (10 DG3 O5')-(10 DG3 C5')-(10 DG3 C4')-(10 DG3 C3') 30.0 90.0
&rst iat = 287, 288, 291, 311,
r1 = 10.3, r2 = 30.0, r3 = 90.0, r4 = 110.3,
rk2 = 50.0, rk3 = 50.0, &end
# 11 CYT GAMMA: (11 DC5 O5')-(11 DC5 C5')-(11 DC5 C4')-(11 DC5 C3') 30.0 90.0
&rst iat = 319, 320, 323, 340,
r1 = 10.3, r2 = 30.0, r3 = 90.0, r4 = 110.3,
rk2 = 50.0, rk3 = 50.0, &end
# 12 GUA GAMMA: (12 DG O5')-(12 DG C5')-(12 DG C4')-(12 DG C3') 30.0 90.0
&rst iat = 349, 350, 353, 373,
r1 = 10.3, r2 = 30.0, r3 = 90.0, r4 = 110.3,
rk2 = 50.0, rk3 = 50.0, &end
# 13 THY GAMMA: (13 DT O5')-(13 DT C5')-(13 DT C4')-(13 DT C3') 30.0 90.0
&rst iat = 382, 383, 386, 405,
r1 = 10.3, r2 = 30.0, r3 = 90.0, r4 = 110.3,
rk2 = 50.0, rk3 = 50.0, &end
# 14 CYT GAMMA: (14 DC O5')-(14 DC C5')-(14 DC C4')-(14 DC C3') 30.0 90.0
&rst iat = 414, 415, 418, 435,
r1 = 10.3, r2 = 30.0, r3 = 90.0, r4 = 110.3,
rk2 = 50.0, rk3 = 50.0, &end
# 15 CYT GAMMA: (15 DC O5')-(15 DC C5')-(15 DC C4')-(15 DC C3') 30.0 90.0
&rst iat = 444, 445, 448, 465,
r1 = 10.3, r2 = 30.0, r3 = 90.0, r4 = 110.3,
rk2 = 50.0, rk3 = 50.0, &end
# 16 THY GAMMA: (16 DT O5')-(16 DT C5')-(16 DT C4')-(16 DT C3') 30.0 90.0
&rst iat = 474, 475, 478, 497,
r1 = 10.3, r2 = 30.0, r3 = 90.0, r4 = 110.3,
rk2 = 50.0, rk3 = 50.0, &end
# 17 GUA GAMMA: (17 DG O5')-(17 DG C5')-(17 DG C4')-(17 DG C3') 30.0 90.0
&rst iat = 506, 507, 510, 530,
r1 = 10.3, r2 = 30.0, r3 = 90.0, r4 = 110.3,
rk2 = 50.0, rk3 = 50.0, &end
# 18 GUA GAMMA: (18 DG O5')-(18 DG C5')-(18 DG C4')-(18 DG C3') 30.0 90.0
&rst iat = 539, 540, 543, 563,
r1 = 10.3, r2 = 30.0, r3 = 90.0, r4 = 110.3,
rk2 = 50.0, rk3 = 50.0, &end
# 19 ADE GAMMA: (19 DA O5')-(19 DA C5')-(19 DA C4')-(19 DA C3') 30.0 90.0
&rst iat = 572, 573, 576, 595,
r1 = 10.3, r2 = 30.0, r3 = 90.0, r4 = 110.3,
rk2 = 50.0, rk3 = 50.0, &end
# 20 CYT GAMMA: (20 DC3 O5')-(20 DC3 C5')-(20 DC3 C4')-(20 DC3 C3') 30.0 90.0
&rst iat = 604, 605, 608, 625,
r1 = 10.3, r2 = 30.0, r3 = 90.0, r4 = 110.3,
rk2 = 50.0, rk3 = 50.0, &end
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