## NMR Restraints Grid |

Result table

image |
mrblock_id |
pdb_id |
bmrb_id |
cing |
stage |
position |
program |
type |
subtype |
subsubtype |

2440 | 1bx5 | 4244 | cing | 1-original | 3 | AMBER | distance | hydrogen bond | simple |

# below are heavy atom W-C base pair restraints........52 # G-C base pairs: 1-20,19-2,3-18,13-8,9-12,11-10: &rst iat = 1, 20, 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 = 1, 20, 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 = 1, 20, 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 = 19, 2, 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 = 19, 2, 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 = 19, 2, 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 = 3, 18, 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, 18, 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, 18, 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 = 13, 8, 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 = 13, 8, 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 = 13, 8, 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 = 9, 12, 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 = 9, 12, 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 = 9, 12, 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 = 11, 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, &end &rst iat = 11, 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, &end &rst iat = 11, 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, &end # A-T base pairs: 4-17, 5-16, 14-7, 15-6: # 4-17 and 14-7: add 0.3 A to r3 and r4!! &rst iat = 4, 17, 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 = 4, 17, 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 &rst iat = 5, 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, &end &rst iat = 5, 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, &end &rst iat = 14, 7, 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, 7, 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 &rst iat = 15, 6, 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 = 15, 6, 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 # G-C and A-T 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 =5.00, rk3 =5.00, &end &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 =5.00, rk3 =5.00, &end &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 =5.00, rk3 =5.00, &end &rst iat = 19, 2, 2, iresid = 1, atnam(1)='O6',atnam(2)='H41', atnam(3)='N4', r1 = 150, r2 = 170, r3 = 190, r4 = 210, rk2 =5.00, rk3 =5.00, &end &rst iat = 19, 19, 2, iresid = 1, atnam(1)='N2',atnam(2)='H21', atnam(3)='O2', r1 = 150, r2 = 170, r3 = 190, r4 = 210, rk2 =5.00, rk3 =5.00, &end &rst iat = 19, 19, 2, iresid = 1, atnam(1)='N1',atnam(2)='H1', atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210, rk2 =5.00, rk3 =5.00, &end &rst iat = 3, 18, 18, iresid = 1, atnam(1)='O6',atnam(2)='H41', atnam(3)='N4', r1 = 150, r2 = 170, r3 = 190, r4 = 210, rk2 =5.00, rk3 =5.00, &end &rst iat = 3, 3, 18, iresid = 1, atnam(1)='N2',atnam(2)='H21', atnam(3)='O2', r1 = 150, r2 = 170, r3 = 190, r4 = 210, rk2 =5.00, rk3 =5.00, &end &rst iat = 3, 3, 18, iresid = 1, atnam(1)='N1',atnam(2)='H1', atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210, rk2 =5.00, rk3 =5.00, &end &rst iat = 13, 8, 8, iresid = 1, atnam(1)='O6',atnam(2)='H41', atnam(3)='N4', r1 = 150, r2 = 170, r3 = 190, r4 = 210, rk2 =5.00, rk3 =5.00, &end &rst iat = 13, 13, 8, iresid = 1, atnam(1)='N2',atnam(2)='H21', atnam(3)='O2', r1 = 150, r2 = 170, r3 = 190, r4 = 210, rk2 =5.00, rk3 =5.00, &end &rst iat = 13, 13, 8, iresid = 1, atnam(1)='N1',atnam(2)='H1', atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210, rk2 =5.00, rk3 =5.00, &end &rst iat = 9, 12, 12, iresid = 1, atnam(1)='O6',atnam(2)='H41', atnam(3)='N4', r1 = 150, r2 = 170, r3 = 190, r4 = 210, rk2 =5.00, rk3 =5.00, &end &rst iat = 9, 9, 12, iresid = 1, atnam(1)='N2',atnam(2)='H21', atnam(3)='O2', r1 = 150, r2 = 170, r3 = 190, r4 = 210, rk2 =5.00, rk3 =5.00, &end &rst iat = 9, 9, 12, iresid = 1, atnam(1)='N1',atnam(2)='H1', atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210, rk2 =5.00, rk3 =5.00, &end &rst iat = 11, 10, 10, iresid = 1, atnam(1)='O6',atnam(2)='H41', atnam(3)='N4', r1 = 150, r2 = 170, r3 = 190, r4 = 210, rk2 =5.00, rk3 =5.00, &end &rst iat = 11, 11, 10, iresid = 1, atnam(1)='N2',atnam(2)='H21', atnam(3)='O2', r1 = 150, r2 = 170, r3 = 190, r4 = 210, rk2 =5.00, rk3 =5.00, &end &rst iat = 11, 11, 10, iresid = 1, atnam(1)='N1',atnam(2)='H1', atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210, rk2 =5.00, rk3 =5.00, &end &rst iat = 4, 17, 17, iresid = 1, atnam(1)='N1',atnam(2)='H3', atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210, rk2 =5.00, rk3 =5.00, &end &rst iat = 4, 4, 17, iresid = 1, atnam(1)='N6',atnam(2)='H61', atnam(3)='O4', r1 = 150, r2 = 170, r3 = 190, r4 = 210, rk2 =5.00, rk3 =5.00, &end &rst iat = 5, 16, 16, iresid = 1, atnam(1)='N1',atnam(2)='H3', atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210, rk2 =5.00, rk3 =5.00, &end &rst iat = 5, 5, 16, iresid = 1, atnam(1)='N6',atnam(2)='H61', atnam(3)='O4', r1 = 150, r2 = 170, r3 = 190, r4 = 210, rk2 =5.00, rk3 =5.00, &end &rst iat = 15, 6, 6, iresid = 1, atnam(1)='N1',atnam(2)='H3', atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210, rk2 =5.00, rk3 =5.00, &end &rst iat = 15, 15, 6, iresid = 1, atnam(1)='N6',atnam(2)='H61', atnam(3)='O4', r1 = 150, r2 = 170, r3 = 190, r4 = 210, rk2 =5.00, rk3 =5.00, &end &rst iat = 14, 7, 7, iresid = 1, atnam(1)='N1',atnam(2)='H3', atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210, rk2 =5.00, rk3 =5.00, &end &rst iat = 14, 14, 7, iresid = 1, atnam(1)='N6',atnam(2)='H61', atnam(3)='O4', r1 = 150, r2 = 170, r3 = 190, r4 = 210, rk2 =5.00, rk3 =5.00, &end

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