Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type | subtype | subsubtype |
|
|
2553 | 1c2q RC | 4547 | cing | 1-original | 3 | AMBER | distance | hydrogen bond | simple |
# below are heavy atom W-C base pair restraints
# 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, &end
&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, &end
&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, &end
&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, &end
&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, &end
&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, &end
&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, &end
&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, &end
&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, &end
&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, &end
&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, &end
&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, &end
&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, &end
&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, &end
&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, &end
# A-T/U base pairs: 1-18,17-2,11-8:
&rst iat = 1, 18, iresid = 1, atnam(1)='N1',atnam(2)='N3',
r1 = 0, r2 = 2.72, r3 = 2.92, r4 = 3.42,
rk2 =25.00, rk3 =25.00, &end
&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, &end
&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, &end
&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, &end
&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, &end
&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, &end
# A-alphaT base pair: 14-5: add 0.3 A to r3 and r4
&rst iat = 14, 5, iresid = 1, atnam(1)='N1',atnam(2)='N3',
r1 = 0, r2 = 2.72, r3 = 3.22, r4 = 3.72,
rk2 =25.00, rk3 =25.00, &end
&rst iat = 14, 5, iresid = 1, atnam(1)='N6',atnam(2)='O4',
r1 = 0, r2 = 2.85, r3 = 3.35, r4 = 3.85,
rk2 =25.00, rk3 =25.00, &end
# G-C and A-U base pair angle restraints
&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, &end
&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, &end
&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, &end
&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, &end
&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, &end
&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, &end
&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, &end
&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, &end
&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, &end
&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, &end
&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, &end
&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, &end
&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, &end
&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, &end
&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, &end
&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, &end
&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, &end
&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, &end
&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, &end
&rst iat = 14, 5, 5, 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, &end
&rst iat = 14, 14, 5, 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, &end
&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, &end
&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, &end